USER MOD reduce.3.24.130724 H: found=0, std=0, add=472, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 473 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 3 MET CE :methyl 160:sc= -0.196 (180deg=-0.804) USER MOD Single : A 7 LYS NZ :NH3+ -134:sc= 1.22 (180deg=0.79) USER MOD Single : A 11 THR OG1 : rot 72:sc= 0.754 USER MOD Single : A 12 MET CE :methyl -121:sc= -0.0911 (180deg=-3.68!) USER MOD Single : A 14 LYS NZ :NH3+ 165:sc= -0.0412 (180deg=-0.316) USER MOD Single : A 16 ASN : amide:sc= -1.16 K(o=-1.2,f=-5.3!) USER MOD Single : A 17 GLN :FLIP amide:sc= -0.109 F(o=-1.6!,f=-0.11) USER MOD Single : A 20 SER OG : rot 180:sc= 0.0158 USER MOD Single : A 21 THR OG1 : rot -84:sc= 1.21 USER MOD Single : A 23 SER OG : rot -170:sc= -0.0433 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 99:sc= 0.938 USER MOD Single : A 33 THR OG1 : rot -111:sc= 0.96 USER MOD Single : A 38 TYR OH : rot -117:sc= 0.681 USER MOD Single : A 40 MET CE :methyl -163:sc= -0.0911 (180deg=-0.473) USER MOD Single : A 48 LYS NZ :NH3+ -156:sc= 1.15 (180deg=0.0343) USER MOD Single : A 49 LYS NZ :NH3+ -151:sc= 0.388 (180deg=0.113) USER MOD Single : A 51 MET CE :methyl -171:sc= -3.2 (180deg=-3.71!) USER MOD Single : A 54 LYS NZ :NH3+ -170:sc=-0.00972 (180deg=-0.134) USER MOD Single : A 55 TYR OH : rot -151:sc= 0.148 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 58 ASN : amide:sc= -1.86! X(o=-1.9!,f=-1.9) USER MOD ----------------------------------------------------------------- ATOM 20 N MET A 3 -9.009 -4.444 7.848 1.00 0.00 N ATOM 21 CA MET A 3 -8.738 -3.372 8.783 1.00 0.00 C ATOM 22 C MET A 3 -7.318 -3.508 9.315 1.00 0.00 C ATOM 23 O MET A 3 -6.510 -2.579 9.231 1.00 0.00 O ATOM 24 CB MET A 3 -9.747 -3.432 9.930 1.00 0.00 C ATOM 25 CG MET A 3 -9.345 -2.605 11.132 1.00 0.00 C ATOM 26 SD MET A 3 -10.498 -2.766 12.509 1.00 0.00 S ATOM 27 CE MET A 3 -10.374 -4.518 12.862 1.00 0.00 C ATOM 0 HA MET A 3 -8.833 -2.410 8.280 1.00 0.00 H new ATOM 0 HB2 MET A 3 -10.716 -3.087 9.569 1.00 0.00 H new ATOM 0 HB3 MET A 3 -9.873 -4.470 10.239 1.00 0.00 H new ATOM 0 HG2 MET A 3 -8.351 -2.908 11.460 1.00 0.00 H new ATOM 0 HG3 MET A 3 -9.279 -1.557 10.840 1.00 0.00 H new ATOM 0 HE1 MET A 3 -10.730 -4.711 13.874 1.00 0.00 H new ATOM 0 HE2 MET A 3 -10.982 -5.076 12.150 1.00 0.00 H new ATOM 0 HE3 MET A 3 -9.334 -4.834 12.777 1.00 0.00 H new ATOM 37 N GLU A 4 -7.024 -4.686 9.846 1.00 0.00 N ATOM 38 CA GLU A 4 -5.704 -5.001 10.358 1.00 0.00 C ATOM 39 C GLU A 4 -4.681 -4.933 9.239 1.00 0.00 C ATOM 40 O GLU A 4 -3.617 -4.327 9.378 1.00 0.00 O ATOM 41 CB GLU A 4 -5.709 -6.385 10.964 1.00 0.00 C ATOM 42 CG GLU A 4 -6.837 -6.576 11.942 1.00 0.00 C ATOM 43 CD GLU A 4 -8.013 -7.294 11.314 1.00 0.00 C ATOM 44 OE1 GLU A 4 -8.743 -6.668 10.514 1.00 0.00 O ATOM 45 OE2 GLU A 4 -8.206 -8.493 11.596 1.00 0.00 O ATOM 0 H GLU A 4 -7.696 -5.448 9.933 1.00 0.00 H new ATOM 0 HA GLU A 4 -5.438 -4.273 11.125 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -5.790 -7.127 10.170 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -4.759 -6.562 11.469 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -6.481 -7.145 12.801 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -7.162 -5.605 12.316 1.00 0.00 H new ATOM 52 N ALA A 5 -5.039 -5.540 8.115 1.00 0.00 N ATOM 53 CA ALA A 5 -4.174 -5.581 6.950 1.00 0.00 C ATOM 54 C ALA A 5 -3.929 -4.183 6.392 1.00 0.00 C ATOM 55 O ALA A 5 -2.880 -3.923 5.813 1.00 0.00 O ATOM 56 CB ALA A 5 -4.775 -6.478 5.881 1.00 0.00 C ATOM 0 H ALA A 5 -5.933 -6.015 7.988 1.00 0.00 H new ATOM 0 HA ALA A 5 -3.213 -5.991 7.259 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -4.117 -6.500 5.012 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -4.890 -7.488 6.275 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -5.750 -6.090 5.587 1.00 0.00 H new ATOM 62 N GLU A 6 -4.903 -3.291 6.569 1.00 0.00 N ATOM 63 CA GLU A 6 -4.763 -1.902 6.133 1.00 0.00 C ATOM 64 C GLU A 6 -3.603 -1.243 6.845 1.00 0.00 C ATOM 65 O GLU A 6 -2.691 -0.710 6.223 1.00 0.00 O ATOM 66 CB GLU A 6 -6.014 -1.102 6.458 1.00 0.00 C ATOM 67 CG GLU A 6 -6.027 0.282 5.829 1.00 0.00 C ATOM 68 CD GLU A 6 -6.950 1.246 6.541 1.00 0.00 C ATOM 69 OE1 GLU A 6 -8.169 1.212 6.284 1.00 0.00 O ATOM 70 OE2 GLU A 6 -6.455 2.046 7.364 1.00 0.00 O ATOM 0 H GLU A 6 -5.797 -3.505 7.011 1.00 0.00 H new ATOM 0 HA GLU A 6 -4.597 -1.916 5.056 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -6.889 -1.656 6.117 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -6.101 -1.002 7.540 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -5.015 0.686 5.833 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -6.332 0.198 4.786 1.00 0.00 H new ATOM 77 N LYS A 7 -3.674 -1.271 8.163 1.00 0.00 N ATOM 78 CA LYS A 7 -2.653 -0.653 8.996 1.00 0.00 C ATOM 79 C LYS A 7 -1.275 -1.241 8.714 1.00 0.00 C ATOM 80 O LYS A 7 -0.294 -0.506 8.606 1.00 0.00 O ATOM 81 CB LYS A 7 -3.004 -0.789 10.462 1.00 0.00 C ATOM 82 CG LYS A 7 -2.827 0.522 11.197 1.00 0.00 C ATOM 83 CD LYS A 7 -3.606 1.651 10.532 1.00 0.00 C ATOM 84 CE LYS A 7 -5.110 1.428 10.610 1.00 0.00 C ATOM 85 NZ LYS A 7 -5.871 2.487 9.891 1.00 0.00 N ATOM 0 H LYS A 7 -4.430 -1.716 8.683 1.00 0.00 H new ATOM 0 HA LYS A 7 -2.618 0.408 8.747 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -4.036 -1.127 10.561 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -2.374 -1.552 10.919 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -3.160 0.409 12.229 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -1.769 0.781 11.230 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -3.354 2.597 11.012 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -3.305 1.733 9.488 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -5.354 0.455 10.185 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -5.419 1.406 11.655 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -6.659 2.813 10.486 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -5.240 3.287 9.683 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -6.246 2.101 9.001 1.00 0.00 H new ATOM 99 N GLU A 8 -1.213 -2.561 8.568 1.00 0.00 N ATOM 100 CA GLU A 8 0.033 -3.239 8.211 1.00 0.00 C ATOM 101 C GLU A 8 0.519 -2.776 6.841 1.00 0.00 C ATOM 102 O GLU A 8 1.713 -2.592 6.618 1.00 0.00 O ATOM 103 CB GLU A 8 -0.167 -4.756 8.208 1.00 0.00 C ATOM 104 CG GLU A 8 -0.565 -5.327 9.561 1.00 0.00 C ATOM 105 CD GLU A 8 0.493 -5.110 10.623 1.00 0.00 C ATOM 106 OE1 GLU A 8 1.525 -5.818 10.592 1.00 0.00 O ATOM 107 OE2 GLU A 8 0.307 -4.228 11.486 1.00 0.00 O ATOM 0 H GLU A 8 -2.011 -3.185 8.691 1.00 0.00 H new ATOM 0 HA GLU A 8 0.787 -2.984 8.956 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -0.935 -5.010 7.477 1.00 0.00 H new ATOM 0 HB3 GLU A 8 0.756 -5.234 7.880 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -1.498 -4.866 9.885 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -0.756 -6.395 9.458 1.00 0.00 H new ATOM 114 N PHE A 9 -0.428 -2.582 5.937 1.00 0.00 N ATOM 115 CA PHE A 9 -0.154 -2.109 4.583 1.00 0.00 C ATOM 116 C PHE A 9 0.408 -0.689 4.627 1.00 0.00 C ATOM 117 O PHE A 9 1.347 -0.369 3.912 1.00 0.00 O ATOM 118 CB PHE A 9 -1.472 -2.158 3.793 1.00 0.00 C ATOM 119 CG PHE A 9 -1.396 -1.941 2.300 1.00 0.00 C ATOM 120 CD1 PHE A 9 -1.150 -0.687 1.760 1.00 0.00 C ATOM 121 CD2 PHE A 9 -1.650 -2.996 1.435 1.00 0.00 C ATOM 122 CE1 PHE A 9 -1.161 -0.490 0.390 1.00 0.00 C ATOM 123 CE2 PHE A 9 -1.648 -2.809 0.068 1.00 0.00 C ATOM 124 CZ PHE A 9 -1.410 -1.554 -0.459 1.00 0.00 C ATOM 0 H PHE A 9 -1.417 -2.749 6.121 1.00 0.00 H new ATOM 0 HA PHE A 9 0.590 -2.740 4.097 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -1.934 -3.129 3.969 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -2.142 -1.406 4.209 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -0.947 0.146 2.417 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -1.852 -3.978 1.838 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -0.975 0.493 -0.016 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -1.833 -3.645 -0.591 1.00 0.00 H new ATOM 0 HZ PHE A 9 -1.418 -1.404 -1.529 1.00 0.00 H new ATOM 134 N ILE A 10 -0.131 0.143 5.511 1.00 0.00 N ATOM 135 CA ILE A 10 0.331 1.522 5.638 1.00 0.00 C ATOM 136 C ILE A 10 1.722 1.565 6.261 1.00 0.00 C ATOM 137 O ILE A 10 2.574 2.361 5.863 1.00 0.00 O ATOM 138 CB ILE A 10 -0.636 2.354 6.503 1.00 0.00 C ATOM 139 CG1 ILE A 10 -2.042 2.327 5.903 1.00 0.00 C ATOM 140 CG2 ILE A 10 -0.145 3.791 6.642 1.00 0.00 C ATOM 141 CD1 ILE A 10 -2.139 2.955 4.526 1.00 0.00 C ATOM 0 H ILE A 10 -0.886 -0.111 6.149 1.00 0.00 H new ATOM 0 HA ILE A 10 0.367 1.949 4.636 1.00 0.00 H new ATOM 0 HB ILE A 10 -0.670 1.910 7.498 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -2.380 1.293 5.844 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -2.723 2.847 6.577 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.845 4.357 7.257 1.00 0.00 H new ATOM 0 HG22 ILE A 10 0.838 3.796 7.113 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -0.076 4.249 5.655 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -3.168 2.896 4.171 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -1.833 4.000 4.580 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -1.486 2.421 3.836 1.00 0.00 H new ATOM 153 N THR A 11 1.953 0.681 7.217 1.00 0.00 N ATOM 154 CA THR A 11 3.260 0.560 7.849 1.00 0.00 C ATOM 155 C THR A 11 4.278 0.001 6.859 1.00 0.00 C ATOM 156 O THR A 11 5.453 0.365 6.878 1.00 0.00 O ATOM 157 CB THR A 11 3.186 -0.333 9.102 1.00 0.00 C ATOM 158 OG1 THR A 11 2.164 0.163 9.975 1.00 0.00 O ATOM 159 CG2 THR A 11 4.514 -0.355 9.843 1.00 0.00 C ATOM 0 H THR A 11 1.251 0.033 7.575 1.00 0.00 H new ATOM 0 HA THR A 11 3.581 1.555 8.159 1.00 0.00 H new ATOM 0 HB THR A 11 2.954 -1.350 8.786 1.00 0.00 H new ATOM 0 HG1 THR A 11 1.284 -0.021 9.586 1.00 0.00 H new ATOM 0 HG21 THR A 11 4.429 -0.994 10.722 1.00 0.00 H new ATOM 0 HG22 THR A 11 5.291 -0.744 9.185 1.00 0.00 H new ATOM 0 HG23 THR A 11 4.774 0.657 10.153 1.00 0.00 H new ATOM 167 N MET A 12 3.793 -0.837 5.961 1.00 0.00 N ATOM 168 CA MET A 12 4.606 -1.425 4.920 1.00 0.00 C ATOM 169 C MET A 12 4.941 -0.350 3.910 1.00 0.00 C ATOM 170 O MET A 12 6.025 -0.329 3.326 1.00 0.00 O ATOM 171 CB MET A 12 3.847 -2.576 4.250 1.00 0.00 C ATOM 172 CG MET A 12 4.374 -2.942 2.877 1.00 0.00 C ATOM 173 SD MET A 12 3.483 -4.305 2.113 1.00 0.00 S ATOM 174 CE MET A 12 1.937 -3.500 1.714 1.00 0.00 C ATOM 0 H MET A 12 2.816 -1.129 5.936 1.00 0.00 H new ATOM 0 HA MET A 12 5.526 -1.828 5.343 1.00 0.00 H new ATOM 0 HB2 MET A 12 3.897 -3.454 4.894 1.00 0.00 H new ATOM 0 HB3 MET A 12 2.795 -2.303 4.164 1.00 0.00 H new ATOM 0 HG2 MET A 12 4.314 -2.069 2.228 1.00 0.00 H new ATOM 0 HG3 MET A 12 5.428 -3.207 2.959 1.00 0.00 H new ATOM 0 HE1 MET A 12 1.118 -4.018 2.213 1.00 0.00 H new ATOM 0 HE2 MET A 12 1.969 -2.464 2.050 1.00 0.00 H new ATOM 0 HE3 MET A 12 1.780 -3.527 0.636 1.00 0.00 H new ATOM 184 N LEU A 13 4.000 0.565 3.735 1.00 0.00 N ATOM 185 CA LEU A 13 4.194 1.660 2.821 1.00 0.00 C ATOM 186 C LEU A 13 5.223 2.634 3.387 1.00 0.00 C ATOM 187 O LEU A 13 6.100 3.112 2.673 1.00 0.00 O ATOM 188 CB LEU A 13 2.877 2.382 2.530 1.00 0.00 C ATOM 189 CG LEU A 13 1.852 1.600 1.697 1.00 0.00 C ATOM 190 CD1 LEU A 13 1.379 2.459 0.549 1.00 0.00 C ATOM 191 CD2 LEU A 13 2.436 0.298 1.161 1.00 0.00 C ATOM 0 H LEU A 13 3.100 0.564 4.216 1.00 0.00 H new ATOM 0 HA LEU A 13 4.565 1.256 1.879 1.00 0.00 H new ATOM 0 HB2 LEU A 13 2.415 2.650 3.480 1.00 0.00 H new ATOM 0 HB3 LEU A 13 3.103 3.313 2.011 1.00 0.00 H new ATOM 0 HG LEU A 13 1.013 1.345 2.344 1.00 0.00 H new ATOM 0 HD11 LEU A 13 0.651 1.905 -0.044 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.915 3.365 0.939 1.00 0.00 H new ATOM 0 HD13 LEU A 13 2.229 2.728 -0.079 1.00 0.00 H new ATOM 0 HD21 LEU A 13 1.680 -0.227 0.577 1.00 0.00 H new ATOM 0 HD22 LEU A 13 3.296 0.518 0.528 1.00 0.00 H new ATOM 0 HD23 LEU A 13 2.751 -0.330 1.995 1.00 0.00 H new ATOM 203 N LYS A 14 5.159 2.873 4.691 1.00 0.00 N ATOM 204 CA LYS A 14 6.139 3.732 5.342 1.00 0.00 C ATOM 205 C LYS A 14 7.525 3.112 5.271 1.00 0.00 C ATOM 206 O LYS A 14 8.529 3.810 5.121 1.00 0.00 O ATOM 207 CB LYS A 14 5.755 4.008 6.782 1.00 0.00 C ATOM 208 CG LYS A 14 4.693 5.079 6.897 1.00 0.00 C ATOM 209 CD LYS A 14 3.654 4.684 7.897 1.00 0.00 C ATOM 210 CE LYS A 14 4.221 4.628 9.308 1.00 0.00 C ATOM 211 NZ LYS A 14 4.712 5.958 9.765 1.00 0.00 N ATOM 0 H LYS A 14 4.447 2.489 5.312 1.00 0.00 H new ATOM 0 HA LYS A 14 6.156 4.683 4.810 1.00 0.00 H new ATOM 0 HB2 LYS A 14 5.392 3.089 7.242 1.00 0.00 H new ATOM 0 HB3 LYS A 14 6.640 4.315 7.339 1.00 0.00 H new ATOM 0 HG2 LYS A 14 5.151 6.023 7.194 1.00 0.00 H new ATOM 0 HG3 LYS A 14 4.227 5.242 5.925 1.00 0.00 H new ATOM 0 HD2 LYS A 14 2.829 5.396 7.865 1.00 0.00 H new ATOM 0 HD3 LYS A 14 3.245 3.709 7.631 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.453 4.270 9.993 1.00 0.00 H new ATOM 0 HE3 LYS A 14 5.039 3.908 9.342 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 4.851 5.941 10.795 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 5.615 6.174 9.297 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 4.013 6.688 9.522 1.00 0.00 H new ATOM 225 N GLU A 15 7.559 1.788 5.364 1.00 0.00 N ATOM 226 CA GLU A 15 8.782 1.030 5.284 1.00 0.00 C ATOM 227 C GLU A 15 9.366 1.030 3.868 1.00 0.00 C ATOM 228 O GLU A 15 10.566 0.814 3.686 1.00 0.00 O ATOM 229 CB GLU A 15 8.501 -0.384 5.761 1.00 0.00 C ATOM 230 CG GLU A 15 8.564 -0.533 7.264 1.00 0.00 C ATOM 231 CD GLU A 15 8.323 -1.953 7.723 1.00 0.00 C ATOM 232 OE1 GLU A 15 9.015 -2.870 7.231 1.00 0.00 O ATOM 233 OE2 GLU A 15 7.436 -2.171 8.579 1.00 0.00 O ATOM 0 H GLU A 15 6.726 1.214 5.498 1.00 0.00 H new ATOM 0 HA GLU A 15 9.533 1.496 5.922 1.00 0.00 H new ATOM 0 HB2 GLU A 15 7.513 -0.687 5.414 1.00 0.00 H new ATOM 0 HB3 GLU A 15 9.221 -1.063 5.305 1.00 0.00 H new ATOM 0 HG2 GLU A 15 9.541 -0.203 7.616 1.00 0.00 H new ATOM 0 HG3 GLU A 15 7.822 0.122 7.721 1.00 0.00 H new ATOM 240 N ASN A 16 8.528 1.270 2.867 1.00 0.00 N ATOM 241 CA ASN A 16 9.010 1.359 1.491 1.00 0.00 C ATOM 242 C ASN A 16 9.120 2.807 1.033 1.00 0.00 C ATOM 243 O ASN A 16 9.392 3.074 -0.135 1.00 0.00 O ATOM 244 CB ASN A 16 8.128 0.562 0.531 1.00 0.00 C ATOM 245 CG ASN A 16 8.820 -0.697 0.028 1.00 0.00 C ATOM 246 OD1 ASN A 16 8.662 -1.089 -1.129 1.00 0.00 O ATOM 247 ND2 ASN A 16 9.579 -1.355 0.895 1.00 0.00 N ATOM 0 H ASN A 16 7.523 1.405 2.978 1.00 0.00 H new ATOM 0 HA ASN A 16 10.007 0.919 1.476 1.00 0.00 H new ATOM 0 HB2 ASN A 16 7.200 0.289 1.034 1.00 0.00 H new ATOM 0 HB3 ASN A 16 7.857 1.190 -0.318 1.00 0.00 H new ATOM 0 HD21 ASN A 16 10.052 -2.212 0.610 1.00 0.00 H new ATOM 0 HD22 ASN A 16 9.689 -1.003 1.846 1.00 0.00 H new ATOM 254 N GLN A 17 8.916 3.736 1.969 1.00 0.00 N ATOM 255 CA GLN A 17 9.117 5.161 1.724 1.00 0.00 C ATOM 256 C GLN A 17 8.286 5.690 0.554 1.00 0.00 C ATOM 257 O GLN A 17 8.704 6.622 -0.137 1.00 0.00 O ATOM 258 CB GLN A 17 10.596 5.410 1.484 1.00 0.00 C ATOM 259 CG GLN A 17 11.399 5.490 2.766 1.00 0.00 C ATOM 260 CD GLN A 17 11.233 6.814 3.485 1.00 0.00 C ATOM 261 OE1 GLN A 17 11.011 7.879 2.728 1.00 0.00 O flip ATOM 262 NE2 GLN A 17 11.310 6.877 4.714 1.00 0.00 N flip ATOM 0 H GLN A 17 8.607 3.519 2.917 1.00 0.00 H new ATOM 0 HA GLN A 17 8.776 5.705 2.605 1.00 0.00 H new ATOM 0 HB2 GLN A 17 10.997 4.611 0.860 1.00 0.00 H new ATOM 0 HB3 GLN A 17 10.717 6.340 0.928 1.00 0.00 H new ATOM 0 HG2 GLN A 17 11.095 4.681 3.430 1.00 0.00 H new ATOM 0 HG3 GLN A 17 12.454 5.336 2.538 1.00 0.00 H new ATOM 0 HE21 GLN A 17 11.482 6.032 5.258 1.00 0.00 H new ATOM 0 HE22 GLN A 17 11.201 7.774 5.186 1.00 0.00 H new ATOM 271 N VAL A 18 7.116 5.102 0.334 1.00 0.00 N ATOM 272 CA VAL A 18 6.245 5.530 -0.758 1.00 0.00 C ATOM 273 C VAL A 18 5.699 6.933 -0.513 1.00 0.00 C ATOM 274 O VAL A 18 5.425 7.331 0.619 1.00 0.00 O ATOM 275 CB VAL A 18 5.086 4.525 -1.016 1.00 0.00 C ATOM 276 CG1 VAL A 18 4.746 3.760 0.222 1.00 0.00 C ATOM 277 CG2 VAL A 18 3.845 5.207 -1.583 1.00 0.00 C ATOM 0 H VAL A 18 6.749 4.332 0.893 1.00 0.00 H new ATOM 0 HA VAL A 18 6.860 5.553 -1.658 1.00 0.00 H new ATOM 0 HB VAL A 18 5.444 3.822 -1.769 1.00 0.00 H new ATOM 0 HG11 VAL A 18 3.933 3.066 0.009 1.00 0.00 H new ATOM 0 HG12 VAL A 18 5.621 3.202 0.557 1.00 0.00 H new ATOM 0 HG13 VAL A 18 4.436 4.453 1.004 1.00 0.00 H new ATOM 0 HG21 VAL A 18 3.064 4.464 -1.746 1.00 0.00 H new ATOM 0 HG22 VAL A 18 3.489 5.959 -0.879 1.00 0.00 H new ATOM 0 HG23 VAL A 18 4.094 5.686 -2.530 1.00 0.00 H new ATOM 287 N ASP A 19 5.571 7.680 -1.595 1.00 0.00 N ATOM 288 CA ASP A 19 5.050 9.029 -1.557 1.00 0.00 C ATOM 289 C ASP A 19 4.313 9.309 -2.861 1.00 0.00 C ATOM 290 O ASP A 19 4.156 8.404 -3.678 1.00 0.00 O ATOM 291 CB ASP A 19 6.201 10.010 -1.263 1.00 0.00 C ATOM 292 CG ASP A 19 6.113 11.364 -1.923 1.00 0.00 C ATOM 293 OD1 ASP A 19 5.450 12.255 -1.358 1.00 0.00 O ATOM 294 OD2 ASP A 19 6.708 11.538 -3.013 1.00 0.00 O ATOM 0 H ASP A 19 5.828 7.363 -2.530 1.00 0.00 H new ATOM 0 HA ASP A 19 4.325 9.159 -0.753 1.00 0.00 H new ATOM 0 HB2 ASP A 19 6.256 10.158 -0.185 1.00 0.00 H new ATOM 0 HB3 ASP A 19 7.136 9.541 -1.569 1.00 0.00 H new ATOM 299 N SER A 20 3.869 10.528 -3.059 1.00 0.00 N ATOM 300 CA SER A 20 3.065 10.883 -4.226 1.00 0.00 C ATOM 301 C SER A 20 3.801 10.575 -5.540 1.00 0.00 C ATOM 302 O SER A 20 3.176 10.367 -6.580 1.00 0.00 O ATOM 303 CB SER A 20 2.670 12.359 -4.155 1.00 0.00 C ATOM 304 OG SER A 20 3.757 13.161 -3.716 1.00 0.00 O ATOM 0 H SER A 20 4.049 11.306 -2.424 1.00 0.00 H new ATOM 0 HA SER A 20 2.162 10.272 -4.215 1.00 0.00 H new ATOM 0 HB2 SER A 20 2.338 12.697 -5.137 1.00 0.00 H new ATOM 0 HB3 SER A 20 1.827 12.480 -3.475 1.00 0.00 H new ATOM 0 HG SER A 20 3.478 14.100 -3.681 1.00 0.00 H new ATOM 310 N THR A 21 5.129 10.512 -5.476 1.00 0.00 N ATOM 311 CA THR A 21 5.945 10.226 -6.651 1.00 0.00 C ATOM 312 C THR A 21 5.940 8.735 -7.019 1.00 0.00 C ATOM 313 O THR A 21 6.552 8.327 -8.008 1.00 0.00 O ATOM 314 CB THR A 21 7.389 10.718 -6.456 1.00 0.00 C ATOM 315 OG1 THR A 21 7.867 10.375 -5.145 1.00 0.00 O ATOM 316 CG2 THR A 21 7.472 12.224 -6.655 1.00 0.00 C ATOM 0 H THR A 21 5.663 10.656 -4.619 1.00 0.00 H new ATOM 0 HA THR A 21 5.494 10.771 -7.481 1.00 0.00 H new ATOM 0 HB THR A 21 8.016 10.228 -7.200 1.00 0.00 H new ATOM 0 HG1 THR A 21 7.578 11.056 -4.503 1.00 0.00 H new ATOM 0 HG21 THR A 21 8.501 12.554 -6.513 1.00 0.00 H new ATOM 0 HG22 THR A 21 7.146 12.476 -7.664 1.00 0.00 H new ATOM 0 HG23 THR A 21 6.828 12.723 -5.931 1.00 0.00 H new ATOM 324 N TRP A 22 5.242 7.932 -6.228 1.00 0.00 N ATOM 325 CA TRP A 22 5.056 6.517 -6.530 1.00 0.00 C ATOM 326 C TRP A 22 3.874 6.326 -7.473 1.00 0.00 C ATOM 327 O TRP A 22 2.887 7.056 -7.405 1.00 0.00 O ATOM 328 CB TRP A 22 4.789 5.735 -5.253 1.00 0.00 C ATOM 329 CG TRP A 22 5.994 5.142 -4.592 1.00 0.00 C ATOM 330 CD1 TRP A 22 7.123 5.776 -4.163 1.00 0.00 C ATOM 331 CD2 TRP A 22 6.146 3.771 -4.242 1.00 0.00 C ATOM 332 NE1 TRP A 22 7.972 4.862 -3.567 1.00 0.00 N ATOM 333 CE2 TRP A 22 7.381 3.619 -3.605 1.00 0.00 C ATOM 334 CE3 TRP A 22 5.340 2.661 -4.416 1.00 0.00 C ATOM 335 CZ2 TRP A 22 7.814 2.375 -3.137 1.00 0.00 C ATOM 336 CZ3 TRP A 22 5.759 1.446 -3.960 1.00 0.00 C ATOM 337 CH2 TRP A 22 6.977 1.303 -3.324 1.00 0.00 C ATOM 0 H TRP A 22 4.792 8.238 -5.366 1.00 0.00 H new ATOM 0 HA TRP A 22 5.967 6.151 -7.003 1.00 0.00 H new ATOM 0 HB2 TRP A 22 4.295 6.396 -4.541 1.00 0.00 H new ATOM 0 HB3 TRP A 22 4.089 4.931 -5.481 1.00 0.00 H new ATOM 0 HD1 TRP A 22 7.323 6.832 -4.272 1.00 0.00 H new ATOM 0 HE1 TRP A 22 8.885 5.074 -3.165 1.00 0.00 H new ATOM 0 HE3 TRP A 22 4.384 2.756 -4.910 1.00 0.00 H new ATOM 0 HZ2 TRP A 22 8.770 2.262 -2.647 1.00 0.00 H new ATOM 0 HZ3 TRP A 22 5.128 0.581 -4.098 1.00 0.00 H new ATOM 0 HH2 TRP A 22 7.277 0.329 -2.967 1.00 0.00 H new ATOM 348 N SER A 23 3.992 5.352 -8.357 1.00 0.00 N ATOM 349 CA SER A 23 2.889 4.944 -9.210 1.00 0.00 C ATOM 350 C SER A 23 2.297 3.652 -8.662 1.00 0.00 C ATOM 351 O SER A 23 2.930 2.988 -7.835 1.00 0.00 O ATOM 352 CB SER A 23 3.404 4.725 -10.632 1.00 0.00 C ATOM 353 OG SER A 23 4.444 3.756 -10.645 1.00 0.00 O ATOM 0 H SER A 23 4.851 4.823 -8.504 1.00 0.00 H new ATOM 0 HA SER A 23 2.120 5.716 -9.228 1.00 0.00 H new ATOM 0 HB2 SER A 23 2.586 4.397 -11.274 1.00 0.00 H new ATOM 0 HB3 SER A 23 3.772 5.666 -11.040 1.00 0.00 H new ATOM 0 HG SER A 23 4.867 3.742 -11.529 1.00 0.00 H new ATOM 359 N PHE A 24 1.107 3.257 -9.115 1.00 0.00 N ATOM 360 CA PHE A 24 0.543 1.995 -8.648 1.00 0.00 C ATOM 361 C PHE A 24 1.058 0.871 -9.545 1.00 0.00 C ATOM 362 O PHE A 24 0.653 -0.294 -9.449 1.00 0.00 O ATOM 363 CB PHE A 24 -0.983 2.089 -8.736 1.00 0.00 C ATOM 364 CG PHE A 24 -1.734 1.057 -7.943 1.00 0.00 C ATOM 365 CD1 PHE A 24 -2.014 1.273 -6.608 1.00 0.00 C ATOM 366 CD2 PHE A 24 -2.173 -0.118 -8.535 1.00 0.00 C ATOM 367 CE1 PHE A 24 -2.711 0.340 -5.872 1.00 0.00 C ATOM 368 CE2 PHE A 24 -2.871 -1.057 -7.804 1.00 0.00 C ATOM 369 CZ PHE A 24 -3.141 -0.826 -6.471 1.00 0.00 C ATOM 0 H PHE A 24 0.533 3.773 -9.782 1.00 0.00 H new ATOM 0 HA PHE A 24 0.834 1.792 -7.618 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -1.290 3.079 -8.398 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -1.277 2.005 -9.782 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -1.682 2.185 -6.135 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -1.966 -0.300 -9.579 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -2.920 0.521 -4.828 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -3.205 -1.970 -8.274 1.00 0.00 H new ATOM 0 HZ PHE A 24 -3.689 -1.558 -5.896 1.00 0.00 H new ATOM 379 N SER A 25 2.099 1.213 -10.275 1.00 0.00 N ATOM 380 CA SER A 25 2.880 0.252 -11.005 1.00 0.00 C ATOM 381 C SER A 25 3.992 -0.180 -10.093 1.00 0.00 C ATOM 382 O SER A 25 4.334 -1.345 -10.021 1.00 0.00 O ATOM 383 CB SER A 25 3.437 0.862 -12.299 1.00 0.00 C ATOM 384 OG SER A 25 4.230 -0.074 -13.013 1.00 0.00 O ATOM 0 H SER A 25 2.425 2.174 -10.375 1.00 0.00 H new ATOM 0 HA SER A 25 2.268 -0.599 -11.303 1.00 0.00 H new ATOM 0 HB2 SER A 25 2.613 1.198 -12.929 1.00 0.00 H new ATOM 0 HB3 SER A 25 4.035 1.741 -12.060 1.00 0.00 H new ATOM 0 HG SER A 25 4.569 0.343 -13.833 1.00 0.00 H new ATOM 390 N ARG A 26 4.512 0.793 -9.355 1.00 0.00 N ATOM 391 CA ARG A 26 5.541 0.553 -8.365 1.00 0.00 C ATOM 392 C ARG A 26 4.966 -0.267 -7.220 1.00 0.00 C ATOM 393 O ARG A 26 5.647 -1.095 -6.623 1.00 0.00 O ATOM 394 CB ARG A 26 6.049 1.887 -7.830 1.00 0.00 C ATOM 395 CG ARG A 26 7.400 1.830 -7.179 1.00 0.00 C ATOM 396 CD ARG A 26 7.899 3.231 -6.922 1.00 0.00 C ATOM 397 NE ARG A 26 9.336 3.265 -6.712 1.00 0.00 N ATOM 398 CZ ARG A 26 10.057 4.384 -6.661 1.00 0.00 C ATOM 399 NH1 ARG A 26 9.494 5.559 -6.916 1.00 0.00 N ATOM 400 NH2 ARG A 26 11.352 4.325 -6.384 1.00 0.00 N ATOM 0 H ARG A 26 4.228 1.770 -9.430 1.00 0.00 H new ATOM 0 HA ARG A 26 6.365 0.006 -8.823 1.00 0.00 H new ATOM 0 HB2 ARG A 26 6.087 2.602 -8.652 1.00 0.00 H new ATOM 0 HB3 ARG A 26 5.329 2.271 -7.107 1.00 0.00 H new ATOM 0 HG2 ARG A 26 7.340 1.277 -6.242 1.00 0.00 H new ATOM 0 HG3 ARG A 26 8.101 1.295 -7.820 1.00 0.00 H new ATOM 0 HD2 ARG A 26 7.641 3.869 -7.767 1.00 0.00 H new ATOM 0 HD3 ARG A 26 7.395 3.641 -6.047 1.00 0.00 H new ATOM 0 HE ARG A 26 9.823 2.376 -6.596 1.00 0.00 H new ATOM 0 HH11 ARG A 26 8.503 5.609 -7.153 1.00 0.00 H new ATOM 0 HH12 ARG A 26 10.052 6.412 -6.875 1.00 0.00 H new ATOM 0 HH21 ARG A 26 11.796 3.423 -6.210 1.00 0.00 H new ATOM 0 HH22 ARG A 26 11.905 5.181 -6.345 1.00 0.00 H new ATOM 414 N ILE A 27 3.701 -0.021 -6.921 1.00 0.00 N ATOM 415 CA ILE A 27 3.010 -0.746 -5.871 1.00 0.00 C ATOM 416 C ILE A 27 2.843 -2.213 -6.251 1.00 0.00 C ATOM 417 O ILE A 27 3.043 -3.101 -5.430 1.00 0.00 O ATOM 418 CB ILE A 27 1.642 -0.109 -5.558 1.00 0.00 C ATOM 419 CG1 ILE A 27 1.859 1.291 -4.982 1.00 0.00 C ATOM 420 CG2 ILE A 27 0.838 -0.975 -4.592 1.00 0.00 C ATOM 421 CD1 ILE A 27 0.585 1.991 -4.580 1.00 0.00 C ATOM 0 H ILE A 27 3.130 0.680 -7.394 1.00 0.00 H new ATOM 0 HA ILE A 27 3.620 -0.688 -4.970 1.00 0.00 H new ATOM 0 HB ILE A 27 1.067 -0.034 -6.481 1.00 0.00 H new ATOM 0 HG12 ILE A 27 2.512 1.218 -4.112 1.00 0.00 H new ATOM 0 HG13 ILE A 27 2.379 1.901 -5.721 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -0.122 -0.500 -4.390 1.00 0.00 H new ATOM 0 HG22 ILE A 27 0.671 -1.956 -5.036 1.00 0.00 H new ATOM 0 HG23 ILE A 27 1.390 -1.088 -3.659 1.00 0.00 H new ATOM 0 HD11 ILE A 27 0.822 2.977 -4.181 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -0.062 2.098 -5.451 1.00 0.00 H new ATOM 0 HD13 ILE A 27 0.073 1.405 -3.817 1.00 0.00 H new ATOM 433 N ILE A 28 2.494 -2.485 -7.496 1.00 0.00 N ATOM 434 CA ILE A 28 2.399 -3.875 -7.922 1.00 0.00 C ATOM 435 C ILE A 28 3.784 -4.481 -8.215 1.00 0.00 C ATOM 436 O ILE A 28 4.009 -5.662 -7.951 1.00 0.00 O ATOM 437 CB ILE A 28 1.473 -4.025 -9.151 1.00 0.00 C ATOM 438 CG1 ILE A 28 0.067 -3.525 -8.802 1.00 0.00 C ATOM 439 CG2 ILE A 28 1.424 -5.474 -9.623 1.00 0.00 C ATOM 440 CD1 ILE A 28 -0.921 -3.616 -9.944 1.00 0.00 C ATOM 0 H ILE A 28 2.278 -1.790 -8.211 1.00 0.00 H new ATOM 0 HA ILE A 28 1.961 -4.430 -7.092 1.00 0.00 H new ATOM 0 HB ILE A 28 1.874 -3.423 -9.966 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -0.314 -4.102 -7.959 1.00 0.00 H new ATOM 0 HG13 ILE A 28 0.133 -2.488 -8.474 1.00 0.00 H new ATOM 0 HG21 ILE A 28 0.766 -5.553 -10.488 1.00 0.00 H new ATOM 0 HG22 ILE A 28 2.427 -5.801 -9.899 1.00 0.00 H new ATOM 0 HG23 ILE A 28 1.044 -6.106 -8.820 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -1.891 -3.243 -9.616 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -0.566 -3.015 -10.781 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -1.019 -4.655 -10.258 1.00 0.00 H new ATOM 452 N SER A 29 4.721 -3.677 -8.715 1.00 0.00 N ATOM 453 CA SER A 29 5.998 -4.211 -9.192 1.00 0.00 C ATOM 454 C SER A 29 7.046 -4.319 -8.082 1.00 0.00 C ATOM 455 O SER A 29 7.776 -5.308 -8.002 1.00 0.00 O ATOM 456 CB SER A 29 6.541 -3.318 -10.308 1.00 0.00 C ATOM 457 OG SER A 29 7.052 -2.100 -9.792 1.00 0.00 O ATOM 0 H SER A 29 4.624 -2.665 -8.800 1.00 0.00 H new ATOM 0 HA SER A 29 5.806 -5.219 -9.561 1.00 0.00 H new ATOM 0 HB2 SER A 29 7.328 -3.845 -10.848 1.00 0.00 H new ATOM 0 HB3 SER A 29 5.748 -3.107 -11.026 1.00 0.00 H new ATOM 0 HG SER A 29 8.028 -2.159 -9.719 1.00 0.00 H new ATOM 463 N GLU A 30 7.112 -3.323 -7.209 1.00 0.00 N ATOM 464 CA GLU A 30 8.137 -3.314 -6.176 1.00 0.00 C ATOM 465 C GLU A 30 7.526 -3.629 -4.832 1.00 0.00 C ATOM 466 O GLU A 30 8.100 -4.339 -4.028 1.00 0.00 O ATOM 467 CB GLU A 30 8.810 -1.944 -6.066 1.00 0.00 C ATOM 468 CG GLU A 30 9.168 -1.307 -7.393 1.00 0.00 C ATOM 469 CD GLU A 30 10.015 -2.187 -8.288 1.00 0.00 C ATOM 470 OE1 GLU A 30 11.053 -2.697 -7.830 1.00 0.00 O ATOM 471 OE2 GLU A 30 9.633 -2.372 -9.462 1.00 0.00 O ATOM 0 H GLU A 30 6.479 -2.523 -7.195 1.00 0.00 H new ATOM 0 HA GLU A 30 8.876 -4.065 -6.455 1.00 0.00 H new ATOM 0 HB2 GLU A 30 8.147 -1.271 -5.522 1.00 0.00 H new ATOM 0 HB3 GLU A 30 9.717 -2.047 -5.471 1.00 0.00 H new ATOM 0 HG2 GLU A 30 8.250 -1.047 -7.920 1.00 0.00 H new ATOM 0 HG3 GLU A 30 9.702 -0.376 -7.205 1.00 0.00 H new ATOM 478 N LEU A 31 6.327 -3.143 -4.620 1.00 0.00 N ATOM 479 CA LEU A 31 5.712 -3.189 -3.311 1.00 0.00 C ATOM 480 C LEU A 31 5.122 -4.569 -3.052 1.00 0.00 C ATOM 481 O LEU A 31 5.186 -5.088 -1.938 1.00 0.00 O ATOM 482 CB LEU A 31 4.655 -2.097 -3.253 1.00 0.00 C ATOM 483 CG LEU A 31 4.279 -1.578 -1.876 1.00 0.00 C ATOM 484 CD1 LEU A 31 5.514 -1.173 -1.099 1.00 0.00 C ATOM 485 CD2 LEU A 31 3.326 -0.403 -2.008 1.00 0.00 C ATOM 0 H LEU A 31 5.752 -2.708 -5.341 1.00 0.00 H new ATOM 0 HA LEU A 31 6.450 -3.013 -2.529 1.00 0.00 H new ATOM 0 HB2 LEU A 31 5.005 -1.254 -3.849 1.00 0.00 H new ATOM 0 HB3 LEU A 31 3.751 -2.474 -3.732 1.00 0.00 H new ATOM 0 HG LEU A 31 3.781 -2.377 -1.327 1.00 0.00 H new ATOM 0 HD11 LEU A 31 5.221 -0.804 -0.116 1.00 0.00 H new ATOM 0 HD12 LEU A 31 6.170 -2.036 -0.982 1.00 0.00 H new ATOM 0 HD13 LEU A 31 6.042 -0.387 -1.639 1.00 0.00 H new ATOM 0 HD21 LEU A 31 3.061 -0.036 -1.016 1.00 0.00 H new ATOM 0 HD22 LEU A 31 3.808 0.395 -2.573 1.00 0.00 H new ATOM 0 HD23 LEU A 31 2.424 -0.723 -2.530 1.00 0.00 H new ATOM 497 N GLY A 32 4.586 -5.170 -4.107 1.00 0.00 N ATOM 498 CA GLY A 32 4.078 -6.523 -4.024 1.00 0.00 C ATOM 499 C GLY A 32 5.193 -7.543 -3.854 1.00 0.00 C ATOM 500 O GLY A 32 4.969 -8.648 -3.370 1.00 0.00 O ATOM 0 H GLY A 32 4.494 -4.738 -5.026 1.00 0.00 H new ATOM 0 HA2 GLY A 32 3.386 -6.599 -3.185 1.00 0.00 H new ATOM 0 HA3 GLY A 32 3.511 -6.753 -4.926 1.00 0.00 H new ATOM 504 N THR A 33 6.401 -7.174 -4.253 1.00 0.00 N ATOM 505 CA THR A 33 7.535 -8.082 -4.168 1.00 0.00 C ATOM 506 C THR A 33 8.426 -7.765 -2.964 1.00 0.00 C ATOM 507 O THR A 33 9.083 -8.651 -2.414 1.00 0.00 O ATOM 508 CB THR A 33 8.367 -8.053 -5.457 1.00 0.00 C ATOM 509 OG1 THR A 33 8.724 -6.704 -5.792 1.00 0.00 O ATOM 510 CG2 THR A 33 7.602 -8.679 -6.612 1.00 0.00 C ATOM 0 H THR A 33 6.621 -6.255 -4.638 1.00 0.00 H new ATOM 0 HA THR A 33 7.128 -9.085 -4.036 1.00 0.00 H new ATOM 0 HB THR A 33 9.274 -8.633 -5.283 1.00 0.00 H new ATOM 0 HG1 THR A 33 8.249 -6.432 -6.605 1.00 0.00 H new ATOM 0 HG21 THR A 33 8.213 -8.646 -7.514 1.00 0.00 H new ATOM 0 HG22 THR A 33 7.365 -9.715 -6.372 1.00 0.00 H new ATOM 0 HG23 THR A 33 6.678 -8.125 -6.779 1.00 0.00 H new ATOM 518 N ARG A 34 8.439 -6.500 -2.555 1.00 0.00 N ATOM 519 CA ARG A 34 9.230 -6.060 -1.408 1.00 0.00 C ATOM 520 C ARG A 34 8.760 -6.725 -0.125 1.00 0.00 C ATOM 521 O ARG A 34 9.565 -7.267 0.632 1.00 0.00 O ATOM 522 CB ARG A 34 9.144 -4.542 -1.233 1.00 0.00 C ATOM 523 CG ARG A 34 10.415 -3.786 -1.596 1.00 0.00 C ATOM 524 CD ARG A 34 10.791 -3.971 -3.050 1.00 0.00 C ATOM 525 NE ARG A 34 11.095 -2.697 -3.709 1.00 0.00 N ATOM 526 CZ ARG A 34 11.919 -2.583 -4.747 1.00 0.00 C ATOM 527 NH1 ARG A 34 12.532 -3.654 -5.230 1.00 0.00 N ATOM 528 NH2 ARG A 34 12.134 -1.399 -5.301 1.00 0.00 N ATOM 0 H ARG A 34 7.906 -5.755 -3.004 1.00 0.00 H new ATOM 0 HA ARG A 34 10.262 -6.348 -1.606 1.00 0.00 H new ATOM 0 HB2 ARG A 34 8.326 -4.165 -1.847 1.00 0.00 H new ATOM 0 HB3 ARG A 34 8.891 -4.323 -0.195 1.00 0.00 H new ATOM 0 HG2 ARG A 34 10.276 -2.725 -1.390 1.00 0.00 H new ATOM 0 HG3 ARG A 34 11.234 -4.129 -0.964 1.00 0.00 H new ATOM 0 HD2 ARG A 34 11.657 -4.630 -3.119 1.00 0.00 H new ATOM 0 HD3 ARG A 34 9.973 -4.464 -3.575 1.00 0.00 H new ATOM 0 HE ARG A 34 10.650 -1.851 -3.352 1.00 0.00 H new ATOM 0 HH11 ARG A 34 12.372 -4.568 -4.806 1.00 0.00 H new ATOM 0 HH12 ARG A 34 13.163 -3.565 -6.026 1.00 0.00 H new ATOM 0 HH21 ARG A 34 11.667 -0.571 -4.932 1.00 0.00 H new ATOM 0 HH22 ARG A 34 12.767 -1.316 -6.097 1.00 0.00 H new ATOM 542 N ASP A 35 7.456 -6.703 0.108 1.00 0.00 N ATOM 543 CA ASP A 35 6.924 -7.118 1.396 1.00 0.00 C ATOM 544 C ASP A 35 5.654 -7.950 1.241 1.00 0.00 C ATOM 545 O ASP A 35 4.752 -7.597 0.480 1.00 0.00 O ATOM 546 CB ASP A 35 6.640 -5.881 2.237 1.00 0.00 C ATOM 547 CG ASP A 35 6.671 -6.163 3.717 1.00 0.00 C ATOM 548 OD1 ASP A 35 5.718 -6.782 4.234 1.00 0.00 O ATOM 549 OD2 ASP A 35 7.648 -5.742 4.376 1.00 0.00 O ATOM 0 H ASP A 35 6.754 -6.406 -0.570 1.00 0.00 H new ATOM 0 HA ASP A 35 7.665 -7.746 1.890 1.00 0.00 H new ATOM 0 HB2 ASP A 35 7.375 -5.111 2.003 1.00 0.00 H new ATOM 0 HB3 ASP A 35 5.662 -5.481 1.968 1.00 0.00 H new ATOM 554 N PRO A 36 5.578 -9.075 1.973 1.00 0.00 N ATOM 555 CA PRO A 36 4.441 -9.997 1.930 1.00 0.00 C ATOM 556 C PRO A 36 3.163 -9.405 2.529 1.00 0.00 C ATOM 557 O PRO A 36 2.081 -9.978 2.379 1.00 0.00 O ATOM 558 CB PRO A 36 4.904 -11.198 2.767 1.00 0.00 C ATOM 559 CG PRO A 36 6.376 -11.029 2.926 1.00 0.00 C ATOM 560 CD PRO A 36 6.621 -9.552 2.889 1.00 0.00 C ATOM 0 HA PRO A 36 4.182 -10.246 0.901 1.00 0.00 H new ATOM 0 HB2 PRO A 36 4.404 -11.217 3.736 1.00 0.00 H new ATOM 0 HB3 PRO A 36 4.669 -12.138 2.268 1.00 0.00 H new ATOM 0 HG2 PRO A 36 6.720 -11.459 3.866 1.00 0.00 H new ATOM 0 HG3 PRO A 36 6.917 -11.536 2.127 1.00 0.00 H new ATOM 0 HD2 PRO A 36 6.529 -9.101 3.877 1.00 0.00 H new ATOM 0 HD3 PRO A 36 7.620 -9.316 2.523 1.00 0.00 H new ATOM 568 N ARG A 37 3.286 -8.271 3.215 1.00 0.00 N ATOM 569 CA ARG A 37 2.127 -7.598 3.788 1.00 0.00 C ATOM 570 C ARG A 37 1.134 -7.151 2.720 1.00 0.00 C ATOM 571 O ARG A 37 -0.046 -6.945 3.010 1.00 0.00 O ATOM 572 CB ARG A 37 2.569 -6.426 4.641 1.00 0.00 C ATOM 573 CG ARG A 37 2.939 -6.855 6.036 1.00 0.00 C ATOM 574 CD ARG A 37 3.539 -5.722 6.823 1.00 0.00 C ATOM 575 NE ARG A 37 4.891 -5.424 6.372 1.00 0.00 N ATOM 576 CZ ARG A 37 5.696 -4.519 6.919 1.00 0.00 C ATOM 577 NH1 ARG A 37 5.301 -3.778 7.948 1.00 0.00 N ATOM 578 NH2 ARG A 37 6.913 -4.362 6.432 1.00 0.00 N ATOM 0 H ARG A 37 4.175 -7.801 3.386 1.00 0.00 H new ATOM 0 HA ARG A 37 1.608 -8.318 4.420 1.00 0.00 H new ATOM 0 HB2 ARG A 37 3.424 -5.938 4.173 1.00 0.00 H new ATOM 0 HB3 ARG A 37 1.768 -5.689 4.688 1.00 0.00 H new ATOM 0 HG2 ARG A 37 2.053 -7.227 6.550 1.00 0.00 H new ATOM 0 HG3 ARG A 37 3.649 -7.681 5.987 1.00 0.00 H new ATOM 0 HD2 ARG A 37 2.915 -4.834 6.720 1.00 0.00 H new ATOM 0 HD3 ARG A 37 3.555 -5.980 7.882 1.00 0.00 H new ATOM 0 HE ARG A 37 5.248 -5.951 5.575 1.00 0.00 H new ATOM 0 HH11 ARG A 37 4.364 -3.898 8.333 1.00 0.00 H new ATOM 0 HH12 ARG A 37 5.935 -3.089 8.353 1.00 0.00 H new ATOM 0 HH21 ARG A 37 7.225 -4.932 5.645 1.00 0.00 H new ATOM 0 HH22 ARG A 37 7.541 -3.671 6.842 1.00 0.00 H new ATOM 592 N TYR A 38 1.601 -7.022 1.478 1.00 0.00 N ATOM 593 CA TYR A 38 0.725 -6.678 0.366 1.00 0.00 C ATOM 594 C TYR A 38 -0.235 -7.833 0.074 1.00 0.00 C ATOM 595 O TYR A 38 -1.307 -7.637 -0.509 1.00 0.00 O ATOM 596 CB TYR A 38 1.565 -6.351 -0.879 1.00 0.00 C ATOM 597 CG TYR A 38 0.753 -5.869 -2.062 1.00 0.00 C ATOM 598 CD1 TYR A 38 0.336 -4.548 -2.147 1.00 0.00 C ATOM 599 CD2 TYR A 38 0.398 -6.736 -3.088 1.00 0.00 C ATOM 600 CE1 TYR A 38 -0.419 -4.106 -3.216 1.00 0.00 C ATOM 601 CE2 TYR A 38 -0.359 -6.304 -4.158 1.00 0.00 C ATOM 602 CZ TYR A 38 -0.762 -4.988 -4.220 1.00 0.00 C ATOM 603 OH TYR A 38 -1.529 -4.556 -5.276 1.00 0.00 O ATOM 0 H TYR A 38 2.579 -7.151 1.220 1.00 0.00 H new ATOM 0 HA TYR A 38 0.138 -5.800 0.634 1.00 0.00 H new ATOM 0 HB2 TYR A 38 2.298 -5.587 -0.619 1.00 0.00 H new ATOM 0 HB3 TYR A 38 2.122 -7.241 -1.172 1.00 0.00 H new ATOM 0 HD1 TYR A 38 0.606 -3.854 -1.365 1.00 0.00 H new ATOM 0 HD2 TYR A 38 0.720 -7.766 -3.047 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -0.739 -3.076 -3.266 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -0.634 -6.994 -4.942 1.00 0.00 H new ATOM 0 HH TYR A 38 -2.382 -5.039 -5.280 1.00 0.00 H new ATOM 613 N TRP A 39 0.152 -9.028 0.506 1.00 0.00 N ATOM 614 CA TRP A 39 -0.599 -10.241 0.210 1.00 0.00 C ATOM 615 C TRP A 39 -1.437 -10.689 1.401 1.00 0.00 C ATOM 616 O TRP A 39 -2.353 -11.498 1.244 1.00 0.00 O ATOM 617 CB TRP A 39 0.357 -11.359 -0.199 1.00 0.00 C ATOM 618 CG TRP A 39 1.286 -10.942 -1.289 1.00 0.00 C ATOM 619 CD1 TRP A 39 2.642 -10.809 -1.208 1.00 0.00 C ATOM 620 CD2 TRP A 39 0.923 -10.569 -2.623 1.00 0.00 C ATOM 621 NE1 TRP A 39 3.142 -10.393 -2.413 1.00 0.00 N ATOM 622 CE2 TRP A 39 2.109 -10.235 -3.296 1.00 0.00 C ATOM 623 CE3 TRP A 39 -0.291 -10.493 -3.312 1.00 0.00 C ATOM 624 CZ2 TRP A 39 2.119 -9.827 -4.625 1.00 0.00 C ATOM 625 CZ3 TRP A 39 -0.281 -10.084 -4.630 1.00 0.00 C ATOM 626 CH2 TRP A 39 0.917 -9.756 -5.276 1.00 0.00 C ATOM 0 H TRP A 39 0.989 -9.182 1.067 1.00 0.00 H new ATOM 0 HA TRP A 39 -1.278 -10.019 -0.613 1.00 0.00 H new ATOM 0 HB2 TRP A 39 0.937 -11.673 0.669 1.00 0.00 H new ATOM 0 HB3 TRP A 39 -0.219 -12.224 -0.527 1.00 0.00 H new ATOM 0 HD1 TRP A 39 3.233 -11.003 -0.325 1.00 0.00 H new ATOM 0 HE1 TRP A 39 4.127 -10.227 -2.619 1.00 0.00 H new ATOM 0 HE3 TRP A 39 -1.219 -10.749 -2.822 1.00 0.00 H new ATOM 0 HZ2 TRP A 39 3.042 -9.575 -5.126 1.00 0.00 H new ATOM 0 HZ3 TRP A 39 -1.213 -10.016 -5.172 1.00 0.00 H new ATOM 0 HH2 TRP A 39 0.892 -9.441 -6.309 1.00 0.00 H new ATOM 637 N MET A 40 -1.104 -10.180 2.586 1.00 0.00 N ATOM 638 CA MET A 40 -1.850 -10.514 3.802 1.00 0.00 C ATOM 639 C MET A 40 -3.329 -10.199 3.620 1.00 0.00 C ATOM 640 O MET A 40 -4.198 -10.921 4.102 1.00 0.00 O ATOM 641 CB MET A 40 -1.291 -9.753 5.006 1.00 0.00 C ATOM 642 CG MET A 40 0.125 -10.158 5.376 1.00 0.00 C ATOM 643 SD MET A 40 0.263 -11.908 5.796 1.00 0.00 S ATOM 644 CE MET A 40 -0.816 -12.007 7.225 1.00 0.00 C ATOM 0 H MET A 40 -0.326 -9.537 2.732 1.00 0.00 H new ATOM 0 HA MET A 40 -1.739 -11.582 3.988 1.00 0.00 H new ATOM 0 HB2 MET A 40 -1.310 -8.685 4.791 1.00 0.00 H new ATOM 0 HB3 MET A 40 -1.943 -9.917 5.864 1.00 0.00 H new ATOM 0 HG2 MET A 40 0.792 -9.935 4.543 1.00 0.00 H new ATOM 0 HG3 MET A 40 0.461 -9.558 6.222 1.00 0.00 H new ATOM 0 HE1 MET A 40 -0.609 -12.926 7.774 1.00 0.00 H new ATOM 0 HE2 MET A 40 -0.640 -11.149 7.874 1.00 0.00 H new ATOM 0 HE3 MET A 40 -1.855 -12.006 6.897 1.00 0.00 H new ATOM 654 N VAL A 41 -3.595 -9.112 2.920 1.00 0.00 N ATOM 655 CA VAL A 41 -4.941 -8.782 2.498 1.00 0.00 C ATOM 656 C VAL A 41 -5.116 -9.213 1.048 1.00 0.00 C ATOM 657 O VAL A 41 -4.228 -8.978 0.221 1.00 0.00 O ATOM 658 CB VAL A 41 -5.222 -7.265 2.633 1.00 0.00 C ATOM 659 CG1 VAL A 41 -4.199 -6.442 1.865 1.00 0.00 C ATOM 660 CG2 VAL A 41 -6.637 -6.937 2.178 1.00 0.00 C ATOM 0 H VAL A 41 -2.887 -8.437 2.630 1.00 0.00 H new ATOM 0 HA VAL A 41 -5.649 -9.306 3.140 1.00 0.00 H new ATOM 0 HB VAL A 41 -5.133 -7.001 3.687 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -4.424 -5.382 1.980 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -3.202 -6.645 2.255 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -4.237 -6.708 0.809 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -6.813 -5.866 2.281 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -6.760 -7.226 1.134 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -7.353 -7.483 2.792 1.00 0.00 H new ATOM 670 N ASP A 42 -6.230 -9.866 0.735 1.00 0.00 N ATOM 671 CA ASP A 42 -6.503 -10.275 -0.615 1.00 0.00 C ATOM 672 C ASP A 42 -6.548 -9.068 -1.517 1.00 0.00 C ATOM 673 O ASP A 42 -7.033 -7.995 -1.137 1.00 0.00 O ATOM 674 CB ASP A 42 -7.796 -11.069 -0.692 1.00 0.00 C ATOM 675 CG ASP A 42 -8.926 -10.486 0.132 1.00 0.00 C ATOM 676 OD1 ASP A 42 -8.838 -10.497 1.380 1.00 0.00 O ATOM 677 OD2 ASP A 42 -9.920 -10.022 -0.466 1.00 0.00 O ATOM 0 H ASP A 42 -6.953 -10.118 1.409 1.00 0.00 H new ATOM 0 HA ASP A 42 -5.699 -10.929 -0.953 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -8.112 -11.129 -1.733 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -7.605 -12.089 -0.358 1.00 0.00 H new ATOM 682 N ASP A 43 -6.033 -9.247 -2.707 1.00 0.00 N ATOM 683 CA ASP A 43 -5.676 -8.118 -3.541 1.00 0.00 C ATOM 684 C ASP A 43 -6.879 -7.498 -4.227 1.00 0.00 C ATOM 685 O ASP A 43 -7.371 -7.992 -5.243 1.00 0.00 O ATOM 686 CB ASP A 43 -4.622 -8.509 -4.571 1.00 0.00 C ATOM 687 CG ASP A 43 -4.088 -7.299 -5.304 1.00 0.00 C ATOM 688 OD1 ASP A 43 -3.689 -6.323 -4.622 1.00 0.00 O ATOM 689 OD2 ASP A 43 -4.056 -7.322 -6.549 1.00 0.00 O ATOM 0 H ASP A 43 -5.850 -10.160 -3.123 1.00 0.00 H new ATOM 0 HA ASP A 43 -5.257 -7.363 -2.876 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -3.801 -9.027 -4.075 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -5.053 -9.208 -5.287 1.00 0.00 H new ATOM 694 N ASP A 44 -7.359 -6.419 -3.636 1.00 0.00 N ATOM 695 CA ASP A 44 -8.356 -5.576 -4.264 1.00 0.00 C ATOM 696 C ASP A 44 -7.670 -4.323 -4.780 1.00 0.00 C ATOM 697 O ASP A 44 -7.357 -3.420 -4.006 1.00 0.00 O ATOM 698 CB ASP A 44 -9.448 -5.197 -3.263 1.00 0.00 C ATOM 699 CG ASP A 44 -10.649 -4.557 -3.929 1.00 0.00 C ATOM 700 OD1 ASP A 44 -10.547 -3.396 -4.378 1.00 0.00 O ATOM 701 OD2 ASP A 44 -11.707 -5.212 -3.995 1.00 0.00 O ATOM 0 H ASP A 44 -7.069 -6.104 -2.710 1.00 0.00 H new ATOM 0 HA ASP A 44 -8.824 -6.116 -5.087 1.00 0.00 H new ATOM 0 HB2 ASP A 44 -9.768 -6.089 -2.724 1.00 0.00 H new ATOM 0 HB3 ASP A 44 -9.037 -4.509 -2.525 1.00 0.00 H new ATOM 706 N PRO A 45 -7.396 -4.265 -6.088 1.00 0.00 N ATOM 707 CA PRO A 45 -6.647 -3.166 -6.693 1.00 0.00 C ATOM 708 C PRO A 45 -7.362 -1.830 -6.559 1.00 0.00 C ATOM 709 O PRO A 45 -6.726 -0.777 -6.528 1.00 0.00 O ATOM 710 CB PRO A 45 -6.525 -3.569 -8.162 1.00 0.00 C ATOM 711 CG PRO A 45 -6.827 -5.023 -8.197 1.00 0.00 C ATOM 712 CD PRO A 45 -7.792 -5.261 -7.086 1.00 0.00 C ATOM 0 HA PRO A 45 -5.684 -3.019 -6.203 1.00 0.00 H new ATOM 0 HB2 PRO A 45 -7.223 -3.007 -8.783 1.00 0.00 H new ATOM 0 HB3 PRO A 45 -5.524 -3.366 -8.544 1.00 0.00 H new ATOM 0 HG2 PRO A 45 -7.256 -5.311 -9.157 1.00 0.00 H new ATOM 0 HG3 PRO A 45 -5.921 -5.614 -8.063 1.00 0.00 H new ATOM 0 HD2 PRO A 45 -8.823 -5.120 -7.410 1.00 0.00 H new ATOM 0 HD3 PRO A 45 -7.716 -6.276 -6.696 1.00 0.00 H new ATOM 720 N LEU A 46 -8.683 -1.873 -6.455 1.00 0.00 N ATOM 721 CA LEU A 46 -9.459 -0.655 -6.329 1.00 0.00 C ATOM 722 C LEU A 46 -9.319 -0.113 -4.910 1.00 0.00 C ATOM 723 O LEU A 46 -9.159 1.089 -4.714 1.00 0.00 O ATOM 724 CB LEU A 46 -10.927 -0.925 -6.678 1.00 0.00 C ATOM 725 CG LEU A 46 -11.742 0.284 -7.169 1.00 0.00 C ATOM 726 CD1 LEU A 46 -12.080 1.231 -6.031 1.00 0.00 C ATOM 727 CD2 LEU A 46 -10.981 1.022 -8.262 1.00 0.00 C ATOM 0 H LEU A 46 -9.233 -2.732 -6.456 1.00 0.00 H new ATOM 0 HA LEU A 46 -9.084 0.094 -7.027 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -10.960 -1.696 -7.448 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -11.419 -1.334 -5.796 1.00 0.00 H new ATOM 0 HG LEU A 46 -12.681 -0.091 -7.577 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -12.656 2.072 -6.417 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -12.668 0.703 -5.280 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -11.159 1.599 -5.578 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -11.568 1.875 -8.601 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -10.027 1.372 -7.868 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -10.803 0.348 -9.100 1.00 0.00 H new ATOM 739 N TRP A 47 -9.307 -1.011 -3.930 1.00 0.00 N ATOM 740 CA TRP A 47 -9.097 -0.613 -2.544 1.00 0.00 C ATOM 741 C TRP A 47 -7.641 -0.261 -2.302 1.00 0.00 C ATOM 742 O TRP A 47 -7.351 0.664 -1.559 1.00 0.00 O ATOM 743 CB TRP A 47 -9.544 -1.702 -1.574 1.00 0.00 C ATOM 744 CG TRP A 47 -9.228 -1.380 -0.140 1.00 0.00 C ATOM 745 CD1 TRP A 47 -9.772 -0.389 0.626 1.00 0.00 C ATOM 746 CD2 TRP A 47 -8.282 -2.051 0.692 1.00 0.00 C ATOM 747 NE1 TRP A 47 -9.224 -0.414 1.887 1.00 0.00 N ATOM 748 CE2 TRP A 47 -8.307 -1.428 1.951 1.00 0.00 C ATOM 749 CE3 TRP A 47 -7.420 -3.124 0.488 1.00 0.00 C ATOM 750 CZ2 TRP A 47 -7.496 -1.845 3.005 1.00 0.00 C ATOM 751 CZ3 TRP A 47 -6.613 -3.540 1.532 1.00 0.00 C ATOM 752 CH2 TRP A 47 -6.659 -2.903 2.778 1.00 0.00 C ATOM 0 H TRP A 47 -9.439 -2.013 -4.069 1.00 0.00 H new ATOM 0 HA TRP A 47 -9.708 0.271 -2.362 1.00 0.00 H new ATOM 0 HB2 TRP A 47 -10.618 -1.854 -1.678 1.00 0.00 H new ATOM 0 HB3 TRP A 47 -9.062 -2.641 -1.844 1.00 0.00 H new ATOM 0 HD1 TRP A 47 -10.522 0.312 0.291 1.00 0.00 H new ATOM 0 HE1 TRP A 47 -9.462 0.220 2.650 1.00 0.00 H new ATOM 0 HE3 TRP A 47 -7.382 -3.624 -0.469 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 -7.527 -1.351 3.965 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 -5.937 -4.369 1.384 1.00 0.00 H new ATOM 0 HH2 TRP A 47 -6.021 -3.254 3.576 1.00 0.00 H new ATOM 763 N LYS A 48 -6.720 -0.985 -2.929 1.00 0.00 N ATOM 764 CA LYS A 48 -5.307 -0.642 -2.822 1.00 0.00 C ATOM 765 C LYS A 48 -5.063 0.743 -3.402 1.00 0.00 C ATOM 766 O LYS A 48 -4.207 1.478 -2.921 1.00 0.00 O ATOM 767 CB LYS A 48 -4.414 -1.674 -3.519 1.00 0.00 C ATOM 768 CG LYS A 48 -3.821 -2.720 -2.594 1.00 0.00 C ATOM 769 CD LYS A 48 -4.896 -3.543 -1.924 1.00 0.00 C ATOM 770 CE LYS A 48 -4.307 -4.738 -1.191 1.00 0.00 C ATOM 771 NZ LYS A 48 -3.419 -5.562 -2.064 1.00 0.00 N ATOM 0 H LYS A 48 -6.922 -1.800 -3.508 1.00 0.00 H new ATOM 0 HA LYS A 48 -5.044 -0.644 -1.764 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -4.996 -2.178 -4.290 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -3.602 -1.151 -4.024 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -3.160 -3.376 -3.161 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -3.210 -2.231 -1.835 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -5.448 -2.919 -1.221 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -5.610 -3.889 -2.672 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -3.740 -4.388 -0.328 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -5.116 -5.361 -0.809 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -3.371 -6.532 -1.693 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -3.802 -5.580 -3.031 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -2.465 -5.148 -2.078 1.00 0.00 H new ATOM 785 N LYS A 49 -5.836 1.106 -4.418 1.00 0.00 N ATOM 786 CA LYS A 49 -5.771 2.444 -4.974 1.00 0.00 C ATOM 787 C LYS A 49 -6.405 3.444 -4.019 1.00 0.00 C ATOM 788 O LYS A 49 -5.883 4.531 -3.809 1.00 0.00 O ATOM 789 CB LYS A 49 -6.507 2.507 -6.307 1.00 0.00 C ATOM 790 CG LYS A 49 -5.711 2.026 -7.487 1.00 0.00 C ATOM 791 CD LYS A 49 -6.563 2.068 -8.736 1.00 0.00 C ATOM 792 CE LYS A 49 -6.201 0.943 -9.668 1.00 0.00 C ATOM 793 NZ LYS A 49 -4.867 1.145 -10.292 1.00 0.00 N ATOM 0 H LYS A 49 -6.513 0.491 -4.870 1.00 0.00 H new ATOM 0 HA LYS A 49 -4.721 2.693 -5.126 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -7.417 1.911 -6.233 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -6.814 3.537 -6.489 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -4.827 2.650 -7.619 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -5.360 1.009 -7.310 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -7.617 1.997 -8.466 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -6.427 3.024 -9.242 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -6.206 0.001 -9.119 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -6.958 0.861 -10.448 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -4.848 0.687 -11.226 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -4.686 2.163 -10.402 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -4.133 0.726 -9.686 1.00 0.00 H new ATOM 807 N GLU A 50 -7.521 3.049 -3.420 1.00 0.00 N ATOM 808 CA GLU A 50 -8.255 3.918 -2.508 1.00 0.00 C ATOM 809 C GLU A 50 -7.449 4.205 -1.248 1.00 0.00 C ATOM 810 O GLU A 50 -7.399 5.340 -0.774 1.00 0.00 O ATOM 811 CB GLU A 50 -9.604 3.302 -2.143 1.00 0.00 C ATOM 812 CG GLU A 50 -10.606 3.328 -3.284 1.00 0.00 C ATOM 813 CD GLU A 50 -12.034 3.172 -2.813 1.00 0.00 C ATOM 814 OE1 GLU A 50 -12.409 2.073 -2.359 1.00 0.00 O ATOM 815 OE2 GLU A 50 -12.796 4.159 -2.900 1.00 0.00 O ATOM 0 H GLU A 50 -7.940 2.128 -3.550 1.00 0.00 H new ATOM 0 HA GLU A 50 -8.429 4.863 -3.022 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -9.451 2.270 -1.827 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -10.021 3.838 -1.290 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -10.508 4.268 -3.826 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -10.371 2.529 -3.987 1.00 0.00 H new ATOM 822 N MET A 51 -6.800 3.177 -0.726 1.00 0.00 N ATOM 823 CA MET A 51 -5.995 3.323 0.469 1.00 0.00 C ATOM 824 C MET A 51 -4.673 4.008 0.124 1.00 0.00 C ATOM 825 O MET A 51 -4.031 4.609 0.982 1.00 0.00 O ATOM 826 CB MET A 51 -5.752 1.964 1.135 1.00 0.00 C ATOM 827 CG MET A 51 -4.963 0.978 0.286 1.00 0.00 C ATOM 828 SD MET A 51 -4.723 -0.601 1.121 1.00 0.00 S ATOM 829 CE MET A 51 -4.258 -0.043 2.760 1.00 0.00 C ATOM 0 H MET A 51 -6.817 2.234 -1.113 1.00 0.00 H new ATOM 0 HA MET A 51 -6.536 3.946 1.181 1.00 0.00 H new ATOM 0 HB2 MET A 51 -5.220 2.123 2.073 1.00 0.00 H new ATOM 0 HB3 MET A 51 -6.715 1.519 1.386 1.00 0.00 H new ATOM 0 HG2 MET A 51 -5.486 0.813 -0.656 1.00 0.00 H new ATOM 0 HG3 MET A 51 -3.992 1.408 0.041 1.00 0.00 H new ATOM 0 HE1 MET A 51 -3.921 -0.894 3.352 1.00 0.00 H new ATOM 0 HE2 MET A 51 -3.452 0.686 2.681 1.00 0.00 H new ATOM 0 HE3 MET A 51 -5.118 0.419 3.245 1.00 0.00 H new ATOM 839 N PHE A 52 -4.287 3.931 -1.148 1.00 0.00 N ATOM 840 CA PHE A 52 -3.102 4.629 -1.633 1.00 0.00 C ATOM 841 C PHE A 52 -3.402 6.115 -1.772 1.00 0.00 C ATOM 842 O PHE A 52 -2.564 6.957 -1.460 1.00 0.00 O ATOM 843 CB PHE A 52 -2.642 4.050 -2.974 1.00 0.00 C ATOM 844 CG PHE A 52 -1.411 4.700 -3.538 1.00 0.00 C ATOM 845 CD1 PHE A 52 -0.267 4.841 -2.767 1.00 0.00 C ATOM 846 CD2 PHE A 52 -1.396 5.167 -4.842 1.00 0.00 C ATOM 847 CE1 PHE A 52 0.867 5.432 -3.288 1.00 0.00 C ATOM 848 CE2 PHE A 52 -0.263 5.756 -5.367 1.00 0.00 C ATOM 849 CZ PHE A 52 0.868 5.891 -4.590 1.00 0.00 C ATOM 0 H PHE A 52 -4.779 3.392 -1.860 1.00 0.00 H new ATOM 0 HA PHE A 52 -2.296 4.493 -0.912 1.00 0.00 H new ATOM 0 HB2 PHE A 52 -2.451 2.984 -2.850 1.00 0.00 H new ATOM 0 HB3 PHE A 52 -3.453 4.147 -3.696 1.00 0.00 H new ATOM 0 HD1 PHE A 52 -0.263 4.485 -1.748 1.00 0.00 H new ATOM 0 HD2 PHE A 52 -2.280 5.069 -5.455 1.00 0.00 H new ATOM 0 HE1 PHE A 52 1.752 5.535 -2.678 1.00 0.00 H new ATOM 0 HE2 PHE A 52 -0.263 6.111 -6.387 1.00 0.00 H new ATOM 0 HZ PHE A 52 1.753 6.355 -4.999 1.00 0.00 H new ATOM 859 N GLU A 53 -4.617 6.432 -2.209 1.00 0.00 N ATOM 860 CA GLU A 53 -5.070 7.811 -2.263 1.00 0.00 C ATOM 861 C GLU A 53 -5.190 8.365 -0.852 1.00 0.00 C ATOM 862 O GLU A 53 -5.004 9.558 -0.618 1.00 0.00 O ATOM 863 CB GLU A 53 -6.414 7.891 -2.977 1.00 0.00 C ATOM 864 CG GLU A 53 -6.359 7.422 -4.416 1.00 0.00 C ATOM 865 CD GLU A 53 -5.541 8.332 -5.306 1.00 0.00 C ATOM 866 OE1 GLU A 53 -5.539 9.558 -5.072 1.00 0.00 O ATOM 867 OE2 GLU A 53 -4.910 7.828 -6.260 1.00 0.00 O ATOM 0 H GLU A 53 -5.303 5.749 -2.530 1.00 0.00 H new ATOM 0 HA GLU A 53 -4.345 8.406 -2.818 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -7.142 7.289 -2.434 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -6.770 8.921 -2.952 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -5.938 6.417 -4.449 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -7.373 7.355 -4.809 1.00 0.00 H new ATOM 874 N LYS A 54 -5.471 7.479 0.095 1.00 0.00 N ATOM 875 CA LYS A 54 -5.507 7.852 1.494 1.00 0.00 C ATOM 876 C LYS A 54 -4.099 8.090 2.003 1.00 0.00 C ATOM 877 O LYS A 54 -3.850 9.015 2.768 1.00 0.00 O ATOM 878 CB LYS A 54 -6.159 6.755 2.328 1.00 0.00 C ATOM 879 CG LYS A 54 -6.199 7.078 3.799 1.00 0.00 C ATOM 880 CD LYS A 54 -7.367 7.988 4.115 1.00 0.00 C ATOM 881 CE LYS A 54 -7.416 8.324 5.588 1.00 0.00 C ATOM 882 NZ LYS A 54 -7.706 7.130 6.426 1.00 0.00 N ATOM 0 H LYS A 54 -5.677 6.497 -0.086 1.00 0.00 H new ATOM 0 HA LYS A 54 -6.093 8.766 1.587 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -7.175 6.590 1.970 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -5.614 5.822 2.181 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -6.282 6.157 4.377 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -5.267 7.558 4.097 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -7.284 8.906 3.533 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -8.298 7.505 3.818 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -6.463 8.757 5.892 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -8.180 9.082 5.761 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -7.898 7.430 7.403 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -8.537 6.633 6.047 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -6.886 6.491 6.415 1.00 0.00 H new ATOM 896 N TYR A 55 -3.173 7.271 1.548 1.00 0.00 N ATOM 897 CA TYR A 55 -1.792 7.381 1.978 1.00 0.00 C ATOM 898 C TYR A 55 -1.147 8.632 1.396 1.00 0.00 C ATOM 899 O TYR A 55 -0.166 9.146 1.928 1.00 0.00 O ATOM 900 CB TYR A 55 -1.016 6.133 1.555 1.00 0.00 C ATOM 901 CG TYR A 55 0.430 6.107 2.002 1.00 0.00 C ATOM 902 CD1 TYR A 55 0.763 6.120 3.351 1.00 0.00 C ATOM 903 CD2 TYR A 55 1.461 6.050 1.071 1.00 0.00 C ATOM 904 CE1 TYR A 55 2.081 6.080 3.760 1.00 0.00 C ATOM 905 CE2 TYR A 55 2.782 6.009 1.472 1.00 0.00 C ATOM 906 CZ TYR A 55 3.085 6.022 2.818 1.00 0.00 C ATOM 907 OH TYR A 55 4.399 5.977 3.226 1.00 0.00 O ATOM 0 H TYR A 55 -3.351 6.521 0.880 1.00 0.00 H new ATOM 0 HA TYR A 55 -1.768 7.461 3.065 1.00 0.00 H new ATOM 0 HB2 TYR A 55 -1.522 5.254 1.955 1.00 0.00 H new ATOM 0 HB3 TYR A 55 -1.048 6.052 0.468 1.00 0.00 H new ATOM 0 HD1 TYR A 55 -0.022 6.162 4.092 1.00 0.00 H new ATOM 0 HD2 TYR A 55 1.225 6.038 0.017 1.00 0.00 H new ATOM 0 HE1 TYR A 55 2.324 6.094 4.812 1.00 0.00 H new ATOM 0 HE2 TYR A 55 3.572 5.967 0.737 1.00 0.00 H new ATOM 0 HH TYR A 55 4.968 6.389 2.543 1.00 0.00 H new ATOM 917 N LEU A 56 -1.696 9.121 0.299 1.00 0.00 N ATOM 918 CA LEU A 56 -1.167 10.310 -0.320 1.00 0.00 C ATOM 919 C LEU A 56 -1.886 11.568 0.162 1.00 0.00 C ATOM 920 O LEU A 56 -1.276 12.632 0.269 1.00 0.00 O ATOM 921 CB LEU A 56 -1.277 10.201 -1.836 1.00 0.00 C ATOM 922 CG LEU A 56 -0.531 9.025 -2.465 1.00 0.00 C ATOM 923 CD1 LEU A 56 -0.609 9.102 -3.981 1.00 0.00 C ATOM 924 CD2 LEU A 56 0.917 8.996 -2.003 1.00 0.00 C ATOM 0 H LEU A 56 -2.502 8.713 -0.175 1.00 0.00 H new ATOM 0 HA LEU A 56 -0.119 10.394 -0.033 1.00 0.00 H new ATOM 0 HB2 LEU A 56 -2.331 10.125 -2.102 1.00 0.00 H new ATOM 0 HB3 LEU A 56 -0.903 11.125 -2.278 1.00 0.00 H new ATOM 0 HG LEU A 56 -1.008 8.100 -2.140 1.00 0.00 H new ATOM 0 HD11 LEU A 56 -0.073 8.258 -4.416 1.00 0.00 H new ATOM 0 HD12 LEU A 56 -1.653 9.070 -4.294 1.00 0.00 H new ATOM 0 HD13 LEU A 56 -0.157 10.033 -4.322 1.00 0.00 H new ATOM 0 HD21 LEU A 56 1.429 8.151 -2.463 1.00 0.00 H new ATOM 0 HD22 LEU A 56 1.411 9.923 -2.296 1.00 0.00 H new ATOM 0 HD23 LEU A 56 0.951 8.894 -0.918 1.00 0.00 H new ATOM 936 N SER A 57 -3.173 11.450 0.451 1.00 0.00 N ATOM 937 CA SER A 57 -3.957 12.595 0.898 1.00 0.00 C ATOM 938 C SER A 57 -3.874 12.760 2.412 1.00 0.00 C ATOM 939 O SER A 57 -3.921 13.877 2.928 1.00 0.00 O ATOM 940 CB SER A 57 -5.410 12.447 0.458 1.00 0.00 C ATOM 941 OG SER A 57 -6.199 13.555 0.865 1.00 0.00 O ATOM 0 H SER A 57 -3.697 10.577 0.385 1.00 0.00 H new ATOM 0 HA SER A 57 -3.540 13.491 0.438 1.00 0.00 H new ATOM 0 HB2 SER A 57 -5.453 12.349 -0.627 1.00 0.00 H new ATOM 0 HB3 SER A 57 -5.826 11.531 0.878 1.00 0.00 H new ATOM 0 HG SER A 57 -7.123 13.427 0.565 1.00 0.00 H new ATOM 947 N ASN A 58 -3.753 11.647 3.118 1.00 0.00 N ATOM 948 CA ASN A 58 -3.688 11.666 4.574 1.00 0.00 C ATOM 949 C ASN A 58 -2.287 11.306 5.036 1.00 0.00 C ATOM 950 O ASN A 58 -1.632 12.092 5.721 1.00 0.00 O ATOM 951 CB ASN A 58 -4.679 10.666 5.164 1.00 0.00 C ATOM 952 CG ASN A 58 -4.969 10.911 6.634 1.00 0.00 C ATOM 953 OD1 ASN A 58 -5.168 9.969 7.400 1.00 0.00 O ATOM 954 ND2 ASN A 58 -5.021 12.172 7.036 1.00 0.00 N ATOM 0 H ASN A 58 -3.698 10.715 2.706 1.00 0.00 H new ATOM 0 HA ASN A 58 -3.942 12.670 4.916 1.00 0.00 H new ATOM 0 HB2 ASN A 58 -5.612 10.714 4.603 1.00 0.00 H new ATOM 0 HB3 ASN A 58 -4.285 9.657 5.041 1.00 0.00 H new ATOM 0 HD21 ASN A 58 -5.232 12.388 8.010 1.00 0.00 H new ATOM 0 HD22 ASN A 58 -4.850 12.927 6.371 1.00 0.00 H new ATOM 961 N ARG A 59 -1.847 10.114 4.635 1.00 0.00 N ATOM 962 CA ARG A 59 -0.538 9.588 5.014 1.00 0.00 C ATOM 963 C ARG A 59 -0.462 9.399 6.529 1.00 0.00 C ATOM 964 O ARG A 59 0.195 10.216 7.212 1.00 0.00 O ATOM 965 CB ARG A 59 0.591 10.509 4.522 1.00 0.00 C ATOM 966 CG ARG A 59 1.964 9.860 4.577 1.00 0.00 C ATOM 967 CD ARG A 59 3.074 10.837 4.209 1.00 0.00 C ATOM 968 NE ARG A 59 2.954 11.346 2.838 1.00 0.00 N ATOM 969 CZ ARG A 59 3.959 11.379 1.961 1.00 0.00 C ATOM 970 NH1 ARG A 59 5.134 10.829 2.257 1.00 0.00 N ATOM 971 NH2 ARG A 59 3.775 11.948 0.776 1.00 0.00 N ATOM 972 OXT ARG A 59 -1.091 8.444 7.033 1.00 0.00 O ATOM 0 H ARG A 59 -2.388 9.487 4.039 1.00 0.00 H new ATOM 0 HA ARG A 59 -0.408 8.617 4.536 1.00 0.00 H new ATOM 0 HB2 ARG A 59 0.381 10.813 3.496 1.00 0.00 H new ATOM 0 HB3 ARG A 59 0.601 11.415 5.127 1.00 0.00 H new ATOM 0 HG2 ARG A 59 2.141 9.472 5.580 1.00 0.00 H new ATOM 0 HG3 ARG A 59 1.990 9.009 3.896 1.00 0.00 H new ATOM 0 HD2 ARG A 59 3.059 11.675 4.905 1.00 0.00 H new ATOM 0 HD3 ARG A 59 4.039 10.344 4.325 1.00 0.00 H new ATOM 0 HE ARG A 59 2.045 11.697 2.536 1.00 0.00 H new ATOM 0 HH11 ARG A 59 5.272 10.377 3.161 1.00 0.00 H new ATOM 0 HH12 ARG A 59 5.896 10.859 1.580 1.00 0.00 H new ATOM 0 HH21 ARG A 59 2.870 12.356 0.541 1.00 0.00 H new ATOM 0 HH22 ARG A 59 4.538 11.977 0.100 1.00 0.00 H new