USER MOD reduce.3.24.130724 H: found=0, std=0, add=478, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 475 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 Set 1.1: A 17 HIS :FLIP no HD1:sc= 0 F(o=-0.56,f=0) USER MOD Set 1.2: A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 THR OG1 : rot 178:sc= 0.0876 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A -1 TRP N :NH3+ 132:sc= 0.00309 (180deg=0) USER MOD Single : A 11 ASN : amide:sc= -0.299 X(o=-0.3,f=-0.34) USER MOD Single : A 20 ASN : amide:sc= -0.137 K(o=-0.14,f=-2!) USER MOD Single : A 22 THR OG1 : rot -28:sc= -1.01! USER MOD Single : A 24 ASN :FLIP amide:sc= -0.957 F(o=-2!,f=-0.96) USER MOD Single : A 33 ASN : amide:sc= -0.236 X(o=-0.24,f=-0.21) USER MOD Single : A 34 GLN : amide:sc= 0 K(o=0,f=-1.1) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN :FLIP amide:sc= -0.619 F(o=-1.3,f=-0.62) USER MOD Single : A 42 LYS NZ :NH3+ -170:sc= -0.0118 (180deg=-0.172) USER MOD Single : A 55 LYS NZ :NH3+ 161:sc= -0.753 (180deg=-0.932) USER MOD Single : A 56 GLN : amide:sc= -0.0298 X(o=-0.03,f=-0.028) USER MOD Single : A 57 THR OG1 : rot 180:sc= 0.00212 USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A -1 44.531 13.918 12.085 1.00 0.00 N ATOM 2 CA TRP A -1 43.078 14.117 12.331 1.00 0.00 C ATOM 3 C TRP A -1 42.728 13.811 13.786 1.00 0.00 C ATOM 4 O TRP A -1 43.218 12.840 14.362 1.00 0.00 O ATOM 5 CB TRP A -1 42.301 13.209 11.372 1.00 0.00 C ATOM 6 CG TRP A -1 40.822 13.458 11.348 1.00 0.00 C ATOM 7 CD1 TRP A -1 39.844 12.512 11.270 1.00 0.00 C ATOM 8 CD2 TRP A -1 40.147 14.725 11.388 1.00 0.00 C ATOM 9 NE1 TRP A -1 38.608 13.106 11.263 1.00 0.00 N ATOM 10 CE2 TRP A -1 38.764 14.460 11.335 1.00 0.00 C ATOM 11 CE3 TRP A -1 40.569 16.052 11.467 1.00 0.00 C ATOM 12 CZ2 TRP A -1 37.807 15.471 11.355 1.00 0.00 C ATOM 13 CZ3 TRP A -1 39.618 17.052 11.489 1.00 0.00 C ATOM 14 CH2 TRP A -1 38.253 16.758 11.434 1.00 0.00 C ATOM 0 H1 TRP A -1 44.663 13.350 11.224 1.00 0.00 H new ATOM 0 H2 TRP A -1 44.992 14.842 11.964 1.00 0.00 H new ATOM 0 H3 TRP A -1 44.956 13.423 12.895 1.00 0.00 H new ATOM 0 HA TRP A -1 42.808 15.157 12.150 1.00 0.00 H new ATOM 0 HB2 TRP A -1 42.696 13.341 10.365 1.00 0.00 H new ATOM 0 HB3 TRP A -1 42.478 12.170 11.650 1.00 0.00 H new ATOM 0 HD1 TRP A -1 40.018 11.447 11.221 1.00 0.00 H new ATOM 0 HE1 TRP A -1 37.715 12.615 11.212 1.00 0.00 H new ATOM 0 HE3 TRP A -1 41.621 16.293 11.510 1.00 0.00 H new ATOM 0 HZ2 TRP A -1 36.752 15.245 11.310 1.00 0.00 H new ATOM 0 HZ3 TRP A -1 39.935 18.083 11.550 1.00 0.00 H new ATOM 0 HH2 TRP A -1 37.537 17.566 11.454 1.00 0.00 H new ATOM 25 N LEU A 1 41.904 14.667 14.385 1.00 0.00 N ATOM 26 CA LEU A 1 41.514 14.506 15.784 1.00 0.00 C ATOM 27 C LEU A 1 40.361 13.521 15.963 1.00 0.00 C ATOM 28 O LEU A 1 39.806 13.404 17.054 1.00 0.00 O ATOM 29 CB LEU A 1 41.141 15.860 16.395 1.00 0.00 C ATOM 30 CG LEU A 1 40.209 16.746 15.560 1.00 0.00 C ATOM 31 CD1 LEU A 1 41.008 17.625 14.612 1.00 0.00 C ATOM 32 CD2 LEU A 1 39.201 15.906 14.793 1.00 0.00 C ATOM 0 H LEU A 1 41.493 15.479 13.924 1.00 0.00 H new ATOM 0 HA LEU A 1 42.378 14.094 16.305 1.00 0.00 H new ATOM 0 HB2 LEU A 1 40.669 15.681 17.361 1.00 0.00 H new ATOM 0 HB3 LEU A 1 42.060 16.414 16.587 1.00 0.00 H new ATOM 0 HG LEU A 1 39.658 17.392 16.243 1.00 0.00 H new ATOM 0 HD11 LEU A 1 40.327 18.245 14.030 1.00 0.00 H new ATOM 0 HD12 LEU A 1 41.679 18.264 15.186 1.00 0.00 H new ATOM 0 HD13 LEU A 1 41.592 16.997 13.939 1.00 0.00 H new ATOM 0 HD21 LEU A 1 38.552 16.559 14.209 1.00 0.00 H new ATOM 0 HD22 LEU A 1 39.728 15.226 14.124 1.00 0.00 H new ATOM 0 HD23 LEU A 1 38.598 15.330 15.495 1.00 0.00 H new ATOM 44 N ILE A 2 40.002 12.815 14.900 1.00 0.00 N ATOM 45 CA ILE A 2 38.912 11.847 14.972 1.00 0.00 C ATOM 46 C ILE A 2 39.445 10.415 14.977 1.00 0.00 C ATOM 47 O ILE A 2 40.273 10.047 14.144 1.00 0.00 O ATOM 48 CB ILE A 2 37.938 12.017 13.796 1.00 0.00 C ATOM 49 CG1 ILE A 2 37.516 13.478 13.662 1.00 0.00 C ATOM 50 CG2 ILE A 2 36.717 11.130 13.977 1.00 0.00 C ATOM 51 CD1 ILE A 2 36.660 13.969 14.809 1.00 0.00 C ATOM 0 H ILE A 2 40.444 12.892 13.984 1.00 0.00 H new ATOM 0 HA ILE A 2 38.381 12.035 15.905 1.00 0.00 H new ATOM 0 HB ILE A 2 38.449 11.715 12.882 1.00 0.00 H new ATOM 0 HG12 ILE A 2 38.408 14.100 13.593 1.00 0.00 H new ATOM 0 HG13 ILE A 2 36.966 13.605 12.729 1.00 0.00 H new ATOM 0 HG21 ILE A 2 36.040 11.266 13.133 1.00 0.00 H new ATOM 0 HG22 ILE A 2 37.029 10.087 14.027 1.00 0.00 H new ATOM 0 HG23 ILE A 2 36.205 11.400 14.900 1.00 0.00 H new ATOM 0 HD11 ILE A 2 36.398 15.014 14.646 1.00 0.00 H new ATOM 0 HD12 ILE A 2 35.750 13.372 14.866 1.00 0.00 H new ATOM 0 HD13 ILE A 2 37.214 13.875 15.743 1.00 0.00 H new ATOM 63 N THR A 3 38.972 9.617 15.930 1.00 0.00 N ATOM 64 CA THR A 3 39.402 8.226 16.056 1.00 0.00 C ATOM 65 C THR A 3 38.393 7.280 15.409 1.00 0.00 C ATOM 66 O THR A 3 37.183 7.451 15.562 1.00 0.00 O ATOM 67 CB THR A 3 39.584 7.865 17.533 1.00 0.00 C ATOM 68 OG1 THR A 3 40.349 8.852 18.200 1.00 0.00 O ATOM 69 CG2 THR A 3 40.271 6.534 17.748 1.00 0.00 C ATOM 0 H THR A 3 38.289 9.910 16.629 1.00 0.00 H new ATOM 0 HA THR A 3 40.355 8.116 15.538 1.00 0.00 H new ATOM 0 HB THR A 3 38.574 7.803 17.938 1.00 0.00 H new ATOM 0 HG1 THR A 3 40.453 8.604 19.142 1.00 0.00 H new ATOM 0 HG21 THR A 3 40.367 6.342 18.817 1.00 0.00 H new ATOM 0 HG22 THR A 3 39.680 5.741 17.289 1.00 0.00 H new ATOM 0 HG23 THR A 3 41.261 6.558 17.294 1.00 0.00 H new ATOM 77 N GLY A 4 38.898 6.280 14.690 1.00 0.00 N ATOM 78 CA GLY A 4 38.027 5.321 14.036 1.00 0.00 C ATOM 79 C GLY A 4 37.846 5.608 12.559 1.00 0.00 C ATOM 80 O GLY A 4 37.318 4.775 11.818 1.00 0.00 O ATOM 0 H GLY A 4 39.895 6.118 14.549 1.00 0.00 H new ATOM 0 HA2 GLY A 4 38.439 4.319 14.160 1.00 0.00 H new ATOM 0 HA3 GLY A 4 37.053 5.328 14.525 1.00 0.00 H new ATOM 84 N THR A 5 38.290 6.781 12.122 1.00 0.00 N ATOM 85 CA THR A 5 38.180 7.159 10.719 1.00 0.00 C ATOM 86 C THR A 5 38.933 6.157 9.849 1.00 0.00 C ATOM 87 O THR A 5 38.526 5.863 8.726 1.00 0.00 O ATOM 88 CB THR A 5 38.721 8.572 10.497 1.00 0.00 C ATOM 89 OG1 THR A 5 38.069 9.498 11.347 1.00 0.00 O ATOM 90 CG2 THR A 5 38.550 9.060 9.073 1.00 0.00 C ATOM 0 H THR A 5 38.728 7.484 12.717 1.00 0.00 H new ATOM 0 HA THR A 5 37.127 7.150 10.437 1.00 0.00 H new ATOM 0 HB THR A 5 39.786 8.512 10.720 1.00 0.00 H new ATOM 0 HG1 THR A 5 38.456 10.389 11.218 1.00 0.00 H new ATOM 0 HG21 THR A 5 38.954 10.068 8.983 1.00 0.00 H new ATOM 0 HG22 THR A 5 39.082 8.394 8.394 1.00 0.00 H new ATOM 0 HG23 THR A 5 37.491 9.069 8.816 1.00 0.00 H new ATOM 98 N GLU A 6 40.032 5.635 10.388 1.00 0.00 N ATOM 99 CA GLU A 6 40.849 4.658 9.678 1.00 0.00 C ATOM 100 C GLU A 6 40.047 3.393 9.379 1.00 0.00 C ATOM 101 O GLU A 6 40.279 2.734 8.367 1.00 0.00 O ATOM 102 CB GLU A 6 42.088 4.300 10.503 1.00 0.00 C ATOM 103 CG GLU A 6 43.088 5.436 10.638 1.00 0.00 C ATOM 104 CD GLU A 6 44.327 5.029 11.411 1.00 0.00 C ATOM 105 OE1 GLU A 6 44.333 3.917 11.977 1.00 0.00 O ATOM 106 OE2 GLU A 6 45.292 5.823 11.450 1.00 0.00 O ATOM 0 H GLU A 6 40.377 5.874 11.318 1.00 0.00 H new ATOM 0 HA GLU A 6 41.163 5.104 8.734 1.00 0.00 H new ATOM 0 HB2 GLU A 6 41.772 3.987 11.498 1.00 0.00 H new ATOM 0 HB3 GLU A 6 42.584 3.445 10.043 1.00 0.00 H new ATOM 0 HG2 GLU A 6 43.379 5.779 9.645 1.00 0.00 H new ATOM 0 HG3 GLU A 6 42.611 6.278 11.139 1.00 0.00 H new ATOM 113 N ALA A 7 39.110 3.071 10.277 1.00 0.00 N ATOM 114 CA ALA A 7 38.252 1.887 10.142 1.00 0.00 C ATOM 115 C ALA A 7 38.727 0.744 11.039 1.00 0.00 C ATOM 116 O ALA A 7 39.876 0.317 10.956 1.00 0.00 O ATOM 117 CB ALA A 7 38.177 1.421 8.694 1.00 0.00 C ATOM 0 H ALA A 7 38.925 3.621 11.116 1.00 0.00 H new ATOM 0 HA ALA A 7 37.252 2.179 10.463 1.00 0.00 H new ATOM 0 HB1 ALA A 7 37.535 0.543 8.627 1.00 0.00 H new ATOM 0 HB2 ALA A 7 37.766 2.219 8.076 1.00 0.00 H new ATOM 0 HB3 ALA A 7 39.177 1.167 8.341 1.00 0.00 H new ATOM 123 N SER A 8 37.829 0.248 11.892 1.00 0.00 N ATOM 124 CA SER A 8 38.156 -0.854 12.797 1.00 0.00 C ATOM 125 C SER A 8 37.863 -2.203 12.145 1.00 0.00 C ATOM 126 O SER A 8 37.207 -2.273 11.108 1.00 0.00 O ATOM 127 CB SER A 8 37.384 -0.735 14.111 1.00 0.00 C ATOM 128 OG SER A 8 35.989 -0.879 13.900 1.00 0.00 O ATOM 0 H SER A 8 36.872 0.591 11.975 1.00 0.00 H new ATOM 0 HA SER A 8 39.223 -0.793 13.013 1.00 0.00 H new ATOM 0 HB2 SER A 8 37.730 -1.497 14.809 1.00 0.00 H new ATOM 0 HB3 SER A 8 37.587 0.233 14.569 1.00 0.00 H new ATOM 0 HG SER A 8 35.519 -0.801 14.756 1.00 0.00 H new ATOM 134 N CYS A 9 38.366 -3.269 12.762 1.00 0.00 N ATOM 135 CA CYS A 9 38.172 -4.621 12.249 1.00 0.00 C ATOM 136 C CYS A 9 38.102 -5.614 13.398 1.00 0.00 C ATOM 137 O CYS A 9 38.351 -5.251 14.547 1.00 0.00 O ATOM 138 CB CYS A 9 39.311 -4.945 11.291 1.00 0.00 C ATOM 139 SG CYS A 9 39.370 -6.634 10.622 1.00 0.00 S ATOM 0 H CYS A 9 38.913 -3.221 13.621 1.00 0.00 H new ATOM 0 HA CYS A 9 37.228 -4.690 11.708 1.00 0.00 H new ATOM 0 HB2 CYS A 9 39.257 -4.250 10.453 1.00 0.00 H new ATOM 0 HB3 CYS A 9 40.252 -4.751 11.806 1.00 0.00 H new ATOM 144 N GLU A 10 37.729 -6.855 13.108 1.00 0.00 N ATOM 145 CA GLU A 10 37.600 -7.845 14.162 1.00 0.00 C ATOM 146 C GLU A 10 38.832 -8.737 14.320 1.00 0.00 C ATOM 147 O GLU A 10 39.118 -9.205 15.422 1.00 0.00 O ATOM 148 CB GLU A 10 36.368 -8.720 13.924 1.00 0.00 C ATOM 149 CG GLU A 10 35.047 -8.002 14.144 1.00 0.00 C ATOM 150 CD GLU A 10 33.855 -8.918 13.946 1.00 0.00 C ATOM 151 OE1 GLU A 10 34.036 -10.007 13.359 1.00 0.00 O ATOM 152 OE2 GLU A 10 32.742 -8.547 14.373 1.00 0.00 O ATOM 0 H GLU A 10 37.515 -7.192 12.169 1.00 0.00 H new ATOM 0 HA GLU A 10 37.494 -7.281 15.089 1.00 0.00 H new ATOM 0 HB2 GLU A 10 36.397 -9.100 12.903 1.00 0.00 H new ATOM 0 HB3 GLU A 10 36.415 -9.584 14.587 1.00 0.00 H new ATOM 0 HG2 GLU A 10 35.023 -7.591 15.153 1.00 0.00 H new ATOM 0 HG3 GLU A 10 34.974 -7.160 13.455 1.00 0.00 H new ATOM 159 N ASN A 11 39.545 -8.992 13.234 1.00 0.00 N ATOM 160 CA ASN A 11 40.724 -9.853 13.300 1.00 0.00 C ATOM 161 C ASN A 11 42.018 -9.045 13.293 1.00 0.00 C ATOM 162 O ASN A 11 42.054 -7.911 12.817 1.00 0.00 O ATOM 163 CB ASN A 11 40.720 -10.852 12.143 1.00 0.00 C ATOM 164 CG ASN A 11 41.755 -11.946 12.320 1.00 0.00 C ATOM 165 OD1 ASN A 11 42.856 -11.872 11.775 1.00 0.00 O ATOM 166 ND2 ASN A 11 41.401 -12.975 13.084 1.00 0.00 N ATOM 0 H ASN A 11 39.335 -8.623 12.307 1.00 0.00 H new ATOM 0 HA ASN A 11 40.679 -10.397 14.243 1.00 0.00 H new ATOM 0 HB2 ASN A 11 39.731 -11.302 12.058 1.00 0.00 H new ATOM 0 HB3 ASN A 11 40.911 -10.323 11.209 1.00 0.00 H new ATOM 0 HD21 ASN A 11 42.053 -13.744 13.238 1.00 0.00 H new ATOM 0 HD22 ASN A 11 40.477 -12.995 13.517 1.00 0.00 H new ATOM 173 N GLU A 12 43.082 -9.645 13.818 1.00 0.00 N ATOM 174 CA GLU A 12 44.384 -9.004 13.869 1.00 0.00 C ATOM 175 C GLU A 12 45.115 -9.213 12.552 1.00 0.00 C ATOM 176 O GLU A 12 45.732 -10.254 12.320 1.00 0.00 O ATOM 177 CB GLU A 12 45.213 -9.565 15.029 1.00 0.00 C ATOM 178 CG GLU A 12 46.531 -8.840 15.239 1.00 0.00 C ATOM 179 CD GLU A 12 47.357 -9.430 16.368 1.00 0.00 C ATOM 180 OE1 GLU A 12 46.865 -10.358 17.045 1.00 0.00 O ATOM 181 OE2 GLU A 12 48.495 -8.958 16.579 1.00 0.00 O ATOM 0 H GLU A 12 43.063 -10.584 14.217 1.00 0.00 H new ATOM 0 HA GLU A 12 44.243 -7.936 14.032 1.00 0.00 H new ATOM 0 HB2 GLU A 12 44.626 -9.508 15.946 1.00 0.00 H new ATOM 0 HB3 GLU A 12 45.414 -10.620 14.845 1.00 0.00 H new ATOM 0 HG2 GLU A 12 47.110 -8.874 14.316 1.00 0.00 H new ATOM 0 HG3 GLU A 12 46.332 -7.790 15.452 1.00 0.00 H new ATOM 188 N GLY A 13 45.025 -8.216 11.693 1.00 0.00 N ATOM 189 CA GLY A 13 45.661 -8.283 10.391 1.00 0.00 C ATOM 190 C GLY A 13 44.858 -9.104 9.405 1.00 0.00 C ATOM 191 O GLY A 13 45.349 -10.097 8.871 1.00 0.00 O ATOM 0 H GLY A 13 44.518 -7.350 11.873 1.00 0.00 H new ATOM 0 HA2 GLY A 13 45.792 -7.274 10.000 1.00 0.00 H new ATOM 0 HA3 GLY A 13 46.656 -8.715 10.496 1.00 0.00 H new ATOM 195 N GLU A 14 43.613 -8.698 9.178 1.00 0.00 N ATOM 196 CA GLU A 14 42.731 -9.413 8.261 1.00 0.00 C ATOM 197 C GLU A 14 42.534 -8.642 6.968 1.00 0.00 C ATOM 198 O GLU A 14 42.155 -9.202 5.939 1.00 0.00 O ATOM 199 CB GLU A 14 41.384 -9.671 8.952 1.00 0.00 C ATOM 200 CG GLU A 14 40.166 -9.249 8.142 1.00 0.00 C ATOM 201 CD GLU A 14 38.866 -9.467 8.889 1.00 0.00 C ATOM 202 OE1 GLU A 14 38.904 -10.075 9.980 1.00 0.00 O ATOM 203 OE2 GLU A 14 37.812 -9.028 8.385 1.00 0.00 O ATOM 0 H GLU A 14 43.192 -7.879 9.616 1.00 0.00 H new ATOM 0 HA GLU A 14 43.193 -10.365 8.001 1.00 0.00 H new ATOM 0 HB2 GLU A 14 41.304 -10.734 9.177 1.00 0.00 H new ATOM 0 HB3 GLU A 14 41.372 -9.142 9.905 1.00 0.00 H new ATOM 0 HG2 GLU A 14 40.257 -8.195 7.878 1.00 0.00 H new ATOM 0 HG3 GLU A 14 40.143 -9.811 7.208 1.00 0.00 H new ATOM 210 N VAL A 15 42.775 -7.361 7.067 1.00 0.00 N ATOM 211 CA VAL A 15 42.621 -6.428 5.960 1.00 0.00 C ATOM 212 C VAL A 15 41.286 -5.683 6.100 1.00 0.00 C ATOM 213 O VAL A 15 40.278 -6.269 6.492 1.00 0.00 O ATOM 214 CB VAL A 15 42.742 -7.125 4.601 1.00 0.00 C ATOM 215 CG1 VAL A 15 41.397 -7.582 4.122 1.00 0.00 C ATOM 216 CG2 VAL A 15 43.397 -6.200 3.585 1.00 0.00 C ATOM 0 H VAL A 15 43.090 -6.920 7.931 1.00 0.00 H new ATOM 0 HA VAL A 15 43.434 -5.703 6.002 1.00 0.00 H new ATOM 0 HB VAL A 15 43.375 -8.004 4.717 1.00 0.00 H new ATOM 0 HG11 VAL A 15 41.503 -8.075 3.155 1.00 0.00 H new ATOM 0 HG12 VAL A 15 40.973 -8.282 4.842 1.00 0.00 H new ATOM 0 HG13 VAL A 15 40.735 -6.722 4.020 1.00 0.00 H new ATOM 0 HG21 VAL A 15 43.475 -6.711 2.625 1.00 0.00 H new ATOM 0 HG22 VAL A 15 42.792 -5.300 3.469 1.00 0.00 H new ATOM 0 HG23 VAL A 15 44.393 -5.925 3.932 1.00 0.00 H new ATOM 226 N LEU A 16 41.303 -4.384 5.819 1.00 0.00 N ATOM 227 CA LEU A 16 40.111 -3.541 5.957 1.00 0.00 C ATOM 228 C LEU A 16 40.199 -2.334 5.039 1.00 0.00 C ATOM 229 O LEU A 16 40.665 -1.271 5.438 1.00 0.00 O ATOM 230 CB LEU A 16 39.930 -3.040 7.411 1.00 0.00 C ATOM 231 CG LEU A 16 41.035 -3.433 8.403 1.00 0.00 C ATOM 232 CD1 LEU A 16 42.380 -3.337 7.760 1.00 0.00 C ATOM 233 CD2 LEU A 16 41.033 -2.572 9.647 1.00 0.00 C ATOM 0 H LEU A 16 42.131 -3.886 5.493 1.00 0.00 H new ATOM 0 HA LEU A 16 39.255 -4.158 5.684 1.00 0.00 H new ATOM 0 HB2 LEU A 16 39.856 -1.953 7.393 1.00 0.00 H new ATOM 0 HB3 LEU A 16 38.980 -3.418 7.788 1.00 0.00 H new ATOM 0 HG LEU A 16 40.827 -4.462 8.697 1.00 0.00 H new ATOM 0 HD11 LEU A 16 43.148 -3.620 8.480 1.00 0.00 H new ATOM 0 HD12 LEU A 16 42.422 -4.008 6.902 1.00 0.00 H new ATOM 0 HD13 LEU A 16 42.552 -2.313 7.428 1.00 0.00 H new ATOM 0 HD21 LEU A 16 41.834 -2.893 10.313 1.00 0.00 H new ATOM 0 HD22 LEU A 16 41.189 -1.530 9.368 1.00 0.00 H new ATOM 0 HD23 LEU A 16 40.075 -2.672 10.157 1.00 0.00 H new ATOM 245 N HIS A 17 39.747 -2.503 3.816 1.00 0.00 N ATOM 246 CA HIS A 17 39.773 -1.423 2.839 1.00 0.00 C ATOM 247 C HIS A 17 38.801 -0.315 3.228 1.00 0.00 C ATOM 248 O HIS A 17 37.687 -0.580 3.679 1.00 0.00 O ATOM 249 CB HIS A 17 39.427 -1.953 1.449 1.00 0.00 C ATOM 250 CG HIS A 17 40.455 -2.889 0.893 1.00 0.00 C ATOM 251 ND1 HIS A 17 41.678 -2.649 0.368 1.00 0.00 N flip ATOM 252 CD2 HIS A 17 40.274 -4.253 0.832 1.00 0.00 C flip ATOM 253 CE1 HIS A 17 42.211 -3.860 0.003 1.00 0.00 C flip ATOM 254 NE2 HIS A 17 41.344 -4.812 0.294 1.00 0.00 N flip ATOM 0 H HIS A 17 39.355 -3.378 3.468 1.00 0.00 H new ATOM 0 HA HIS A 17 40.781 -1.010 2.821 1.00 0.00 H new ATOM 0 HB2 HIS A 17 38.466 -2.466 1.493 1.00 0.00 H new ATOM 0 HB3 HIS A 17 39.307 -1.111 0.767 1.00 0.00 H new ATOM 0 HD2 HIS A 17 39.396 -4.783 1.171 1.00 0.00 H new ATOM 0 HE1 HIS A 17 43.181 -4.010 -0.448 1.00 0.00 H new ATOM 0 HE2 HIS A 17 41.477 -5.810 0.131 1.00 0.00 H new ATOM 262 N ILE A 18 39.231 0.929 3.044 1.00 0.00 N ATOM 263 CA ILE A 18 38.405 2.085 3.367 1.00 0.00 C ATOM 264 C ILE A 18 38.233 2.974 2.147 1.00 0.00 C ATOM 265 O ILE A 18 39.203 3.281 1.456 1.00 0.00 O ATOM 266 CB ILE A 18 39.023 2.927 4.504 1.00 0.00 C ATOM 267 CG1 ILE A 18 38.980 2.160 5.826 1.00 0.00 C ATOM 268 CG2 ILE A 18 38.297 4.256 4.639 1.00 0.00 C ATOM 269 CD1 ILE A 18 40.109 1.173 5.981 1.00 0.00 C ATOM 0 H ILE A 18 40.151 1.162 2.671 1.00 0.00 H new ATOM 0 HA ILE A 18 37.438 1.703 3.693 1.00 0.00 H new ATOM 0 HB ILE A 18 40.065 3.126 4.254 1.00 0.00 H new ATOM 0 HG12 ILE A 18 39.013 2.871 6.652 1.00 0.00 H new ATOM 0 HG13 ILE A 18 38.031 1.630 5.899 1.00 0.00 H new ATOM 0 HG21 ILE A 18 38.746 4.836 5.445 1.00 0.00 H new ATOM 0 HG22 ILE A 18 38.377 4.811 3.704 1.00 0.00 H new ATOM 0 HG23 ILE A 18 37.246 4.075 4.864 1.00 0.00 H new ATOM 0 HD11 ILE A 18 40.018 0.664 6.940 1.00 0.00 H new ATOM 0 HD12 ILE A 18 40.065 0.440 5.175 1.00 0.00 H new ATOM 0 HD13 ILE A 18 41.062 1.701 5.939 1.00 0.00 H new ATOM 281 N PRO A 19 37.000 3.423 1.870 1.00 0.00 N ATOM 282 CA PRO A 19 36.731 4.301 0.733 1.00 0.00 C ATOM 283 C PRO A 19 37.524 5.589 0.851 1.00 0.00 C ATOM 284 O PRO A 19 37.697 6.123 1.945 1.00 0.00 O ATOM 285 CB PRO A 19 35.230 4.575 0.825 1.00 0.00 C ATOM 286 CG PRO A 19 34.878 4.269 2.236 1.00 0.00 C ATOM 287 CD PRO A 19 35.786 3.143 2.644 1.00 0.00 C ATOM 0 HA PRO A 19 37.017 3.856 -0.220 1.00 0.00 H new ATOM 0 HB2 PRO A 19 35.000 5.611 0.575 1.00 0.00 H new ATOM 0 HB3 PRO A 19 34.669 3.948 0.132 1.00 0.00 H new ATOM 0 HG2 PRO A 19 35.023 5.141 2.874 1.00 0.00 H new ATOM 0 HG3 PRO A 19 33.831 3.980 2.325 1.00 0.00 H new ATOM 0 HD2 PRO A 19 35.979 3.144 3.717 1.00 0.00 H new ATOM 0 HD3 PRO A 19 35.362 2.169 2.398 1.00 0.00 H new ATOM 295 N ASN A 20 38.013 6.076 -0.272 1.00 0.00 N ATOM 296 CA ASN A 20 38.802 7.301 -0.283 1.00 0.00 C ATOM 297 C ASN A 20 40.258 7.032 0.121 1.00 0.00 C ATOM 298 O ASN A 20 41.182 7.623 -0.435 1.00 0.00 O ATOM 299 CB ASN A 20 38.177 8.321 0.664 1.00 0.00 C ATOM 300 CG ASN A 20 38.515 9.749 0.291 1.00 0.00 C ATOM 301 OD1 ASN A 20 38.949 10.024 -0.827 1.00 0.00 O ATOM 302 ND2 ASN A 20 38.312 10.667 1.230 1.00 0.00 N ATOM 0 H ASN A 20 37.881 5.647 -1.188 1.00 0.00 H new ATOM 0 HA ASN A 20 38.805 7.697 -1.299 1.00 0.00 H new ATOM 0 HB2 ASN A 20 37.094 8.196 0.663 1.00 0.00 H new ATOM 0 HB3 ASN A 20 38.519 8.125 1.680 1.00 0.00 H new ATOM 0 HD21 ASN A 20 38.518 11.647 1.038 1.00 0.00 H new ATOM 0 HD22 ASN A 20 37.950 10.391 2.143 1.00 0.00 H new ATOM 309 N ILE A 21 40.455 6.133 1.090 1.00 0.00 N ATOM 310 CA ILE A 21 41.785 5.782 1.565 1.00 0.00 C ATOM 311 C ILE A 21 42.380 4.658 0.724 1.00 0.00 C ATOM 312 O ILE A 21 43.258 4.889 -0.107 1.00 0.00 O ATOM 313 CB ILE A 21 41.734 5.345 3.044 1.00 0.00 C ATOM 314 CG1 ILE A 21 41.449 6.550 3.944 1.00 0.00 C ATOM 315 CG2 ILE A 21 43.030 4.660 3.448 1.00 0.00 C ATOM 316 CD1 ILE A 21 41.049 6.173 5.353 1.00 0.00 C ATOM 0 H ILE A 21 39.699 5.635 1.560 1.00 0.00 H new ATOM 0 HA ILE A 21 42.416 6.666 1.474 1.00 0.00 H new ATOM 0 HB ILE A 21 40.923 4.626 3.166 1.00 0.00 H new ATOM 0 HG12 ILE A 21 42.337 7.181 3.984 1.00 0.00 H new ATOM 0 HG13 ILE A 21 40.654 7.147 3.497 1.00 0.00 H new ATOM 0 HG21 ILE A 21 42.972 4.360 4.494 1.00 0.00 H new ATOM 0 HG22 ILE A 21 43.185 3.778 2.826 1.00 0.00 H new ATOM 0 HG23 ILE A 21 43.863 5.350 3.314 1.00 0.00 H new ATOM 0 HD11 ILE A 21 40.863 7.077 5.933 1.00 0.00 H new ATOM 0 HD12 ILE A 21 40.143 5.567 5.324 1.00 0.00 H new ATOM 0 HD13 ILE A 21 41.852 5.602 5.819 1.00 0.00 H new ATOM 328 N THR A 22 41.889 3.442 0.942 1.00 0.00 N ATOM 329 CA THR A 22 42.363 2.282 0.201 1.00 0.00 C ATOM 330 C THR A 22 41.787 2.262 -1.209 1.00 0.00 C ATOM 331 O THR A 22 42.045 1.335 -1.977 1.00 0.00 O ATOM 332 CB THR A 22 42.002 0.990 0.938 1.00 0.00 C ATOM 333 OG1 THR A 22 40.597 0.833 1.018 1.00 0.00 O ATOM 334 CG2 THR A 22 42.554 0.932 2.346 1.00 0.00 C ATOM 0 H THR A 22 41.162 3.236 1.627 1.00 0.00 H new ATOM 0 HA THR A 22 43.448 2.352 0.126 1.00 0.00 H new ATOM 0 HB THR A 22 42.454 0.188 0.355 1.00 0.00 H new ATOM 0 HG1 THR A 22 40.168 1.714 1.010 1.00 0.00 H new ATOM 0 HG21 THR A 22 42.262 -0.009 2.813 1.00 0.00 H new ATOM 0 HG22 THR A 22 43.641 0.999 2.314 1.00 0.00 H new ATOM 0 HG23 THR A 22 42.156 1.764 2.927 1.00 0.00 H new ATOM 342 N ASP A 23 41.024 3.295 -1.555 1.00 0.00 N ATOM 343 CA ASP A 23 40.443 3.385 -2.885 1.00 0.00 C ATOM 344 C ASP A 23 41.538 3.225 -3.923 1.00 0.00 C ATOM 345 O ASP A 23 41.284 2.850 -5.068 1.00 0.00 O ATOM 346 CB ASP A 23 39.737 4.726 -3.079 1.00 0.00 C ATOM 347 CG ASP A 23 38.901 4.758 -4.342 1.00 0.00 C ATOM 348 OD1 ASP A 23 38.810 3.712 -5.021 1.00 0.00 O ATOM 349 OD2 ASP A 23 38.336 5.827 -4.653 1.00 0.00 O ATOM 0 H ASP A 23 40.797 4.074 -0.937 1.00 0.00 H new ATOM 0 HA ASP A 23 39.706 2.591 -3.001 1.00 0.00 H new ATOM 0 HB2 ASP A 23 39.099 4.926 -2.218 1.00 0.00 H new ATOM 0 HB3 ASP A 23 40.480 5.523 -3.117 1.00 0.00 H new ATOM 354 N ASN A 24 42.764 3.515 -3.505 1.00 0.00 N ATOM 355 CA ASN A 24 43.914 3.410 -4.381 1.00 0.00 C ATOM 356 C ASN A 24 44.667 2.109 -4.134 1.00 0.00 C ATOM 357 O ASN A 24 44.923 1.730 -2.992 1.00 0.00 O ATOM 358 CB ASN A 24 44.841 4.608 -4.176 1.00 0.00 C ATOM 359 CG ASN A 24 45.316 5.204 -5.487 1.00 0.00 C ATOM 360 OD1 ASN A 24 46.249 4.526 -6.143 1.00 0.00 O flip ATOM 361 ND2 ASN A 24 44.846 6.262 -5.905 1.00 0.00 N flip ATOM 0 H ASN A 24 42.983 3.826 -2.559 1.00 0.00 H new ATOM 0 HA ASN A 24 43.562 3.408 -5.413 1.00 0.00 H new ATOM 0 HB2 ASN A 24 44.320 5.373 -3.600 1.00 0.00 H new ATOM 0 HB3 ASN A 24 45.704 4.299 -3.587 1.00 0.00 H new ATOM 0 HD21 ASN A 24 44.130 6.750 -5.367 1.00 0.00 H new ATOM 0 HD22 ASN A 24 45.173 6.651 -6.789 1.00 0.00 H new ATOM 368 N PRO A 25 45.031 1.412 -5.217 1.00 0.00 N ATOM 369 CA PRO A 25 45.761 0.144 -5.148 1.00 0.00 C ATOM 370 C PRO A 25 47.013 0.262 -4.297 1.00 0.00 C ATOM 371 O PRO A 25 47.448 -0.701 -3.667 1.00 0.00 O ATOM 372 CB PRO A 25 46.145 -0.129 -6.608 1.00 0.00 C ATOM 373 CG PRO A 25 45.894 1.153 -7.330 1.00 0.00 C ATOM 374 CD PRO A 25 44.765 1.806 -6.603 1.00 0.00 C ATOM 0 HA PRO A 25 45.165 -0.648 -4.695 1.00 0.00 H new ATOM 0 HB2 PRO A 25 47.190 -0.428 -6.690 1.00 0.00 H new ATOM 0 HB3 PRO A 25 45.548 -0.939 -7.026 1.00 0.00 H new ATOM 0 HG2 PRO A 25 46.781 1.786 -7.326 1.00 0.00 H new ATOM 0 HG3 PRO A 25 45.636 0.972 -8.373 1.00 0.00 H new ATOM 0 HD2 PRO A 25 44.770 2.889 -6.728 1.00 0.00 H new ATOM 0 HD3 PRO A 25 43.795 1.450 -6.950 1.00 0.00 H new ATOM 382 N CYS A 26 47.578 1.457 -4.285 1.00 0.00 N ATOM 383 CA CYS A 26 48.780 1.726 -3.508 1.00 0.00 C ATOM 384 C CYS A 26 48.469 1.726 -2.014 1.00 0.00 C ATOM 385 O CYS A 26 49.352 1.504 -1.189 1.00 0.00 O ATOM 386 CB CYS A 26 49.399 3.066 -3.918 1.00 0.00 C ATOM 387 SG CYS A 26 50.341 2.999 -5.475 1.00 0.00 S ATOM 0 H CYS A 26 47.224 2.260 -4.805 1.00 0.00 H new ATOM 0 HA CYS A 26 49.499 0.933 -3.713 1.00 0.00 H new ATOM 0 HB2 CYS A 26 48.605 3.806 -4.017 1.00 0.00 H new ATOM 0 HB3 CYS A 26 50.058 3.410 -3.121 1.00 0.00 H new ATOM 392 N ILE A 27 47.208 1.987 -1.675 1.00 0.00 N ATOM 393 CA ILE A 27 46.791 2.024 -0.281 1.00 0.00 C ATOM 394 C ILE A 27 45.906 0.842 0.092 1.00 0.00 C ATOM 395 O ILE A 27 44.919 0.545 -0.582 1.00 0.00 O ATOM 396 CB ILE A 27 46.018 3.311 0.051 1.00 0.00 C ATOM 397 CG1 ILE A 27 46.781 4.538 -0.446 1.00 0.00 C ATOM 398 CG2 ILE A 27 45.766 3.400 1.552 1.00 0.00 C ATOM 399 CD1 ILE A 27 46.197 5.846 0.039 1.00 0.00 C ATOM 0 H ILE A 27 46.463 2.175 -2.346 1.00 0.00 H new ATOM 0 HA ILE A 27 47.715 1.983 0.295 1.00 0.00 H new ATOM 0 HB ILE A 27 45.055 3.283 -0.459 1.00 0.00 H new ATOM 0 HG12 ILE A 27 47.818 4.468 -0.119 1.00 0.00 H new ATOM 0 HG13 ILE A 27 46.789 4.534 -1.536 1.00 0.00 H new ATOM 0 HG21 ILE A 27 45.218 4.315 1.775 1.00 0.00 H new ATOM 0 HG22 ILE A 27 45.181 2.539 1.874 1.00 0.00 H new ATOM 0 HG23 ILE A 27 46.719 3.410 2.081 1.00 0.00 H new ATOM 0 HD11 ILE A 27 46.787 6.675 -0.351 1.00 0.00 H new ATOM 0 HD12 ILE A 27 45.169 5.937 -0.310 1.00 0.00 H new ATOM 0 HD13 ILE A 27 46.214 5.870 1.129 1.00 0.00 H new ATOM 411 N SER A 28 46.256 0.205 1.198 1.00 0.00 N ATOM 412 CA SER A 28 45.498 -0.922 1.733 1.00 0.00 C ATOM 413 C SER A 28 45.666 -0.933 3.239 1.00 0.00 C ATOM 414 O SER A 28 46.732 -0.576 3.728 1.00 0.00 O ATOM 415 CB SER A 28 45.970 -2.244 1.132 1.00 0.00 C ATOM 416 OG SER A 28 45.250 -3.338 1.673 1.00 0.00 O ATOM 0 H SER A 28 47.075 0.453 1.753 1.00 0.00 H new ATOM 0 HA SER A 28 44.446 -0.809 1.471 1.00 0.00 H new ATOM 0 HB2 SER A 28 45.843 -2.221 0.050 1.00 0.00 H new ATOM 0 HB3 SER A 28 47.035 -2.375 1.325 1.00 0.00 H new ATOM 0 HG SER A 28 45.571 -4.172 1.270 1.00 0.00 H new ATOM 422 N CYS A 29 44.635 -1.333 3.977 1.00 0.00 N ATOM 423 CA CYS A 29 44.721 -1.354 5.415 1.00 0.00 C ATOM 424 C CYS A 29 44.621 -2.765 5.908 1.00 0.00 C ATOM 425 O CYS A 29 43.951 -3.595 5.297 1.00 0.00 O ATOM 426 CB CYS A 29 43.572 -0.558 6.026 1.00 0.00 C ATOM 427 SG CYS A 29 43.277 1.065 5.262 1.00 0.00 S ATOM 0 H CYS A 29 43.741 -1.643 3.597 1.00 0.00 H new ATOM 0 HA CYS A 29 45.675 -0.914 5.706 1.00 0.00 H new ATOM 0 HB2 CYS A 29 42.659 -1.150 5.953 1.00 0.00 H new ATOM 0 HB3 CYS A 29 43.773 -0.413 7.087 1.00 0.00 H new ATOM 432 N VAL A 30 45.200 -3.025 7.052 1.00 0.00 N ATOM 433 CA VAL A 30 45.048 -4.319 7.622 1.00 0.00 C ATOM 434 C VAL A 30 44.729 -4.194 9.056 1.00 0.00 C ATOM 435 O VAL A 30 45.265 -3.358 9.775 1.00 0.00 O ATOM 436 CB VAL A 30 46.169 -5.304 7.384 1.00 0.00 C ATOM 437 CG1 VAL A 30 47.255 -5.188 8.449 1.00 0.00 C ATOM 438 CG2 VAL A 30 45.554 -6.702 7.299 1.00 0.00 C ATOM 0 H VAL A 30 45.766 -2.369 7.589 1.00 0.00 H new ATOM 0 HA VAL A 30 44.218 -4.769 7.078 1.00 0.00 H new ATOM 0 HB VAL A 30 46.676 -5.085 6.444 1.00 0.00 H new ATOM 0 HG11 VAL A 30 48.044 -5.912 8.245 1.00 0.00 H new ATOM 0 HG12 VAL A 30 47.673 -4.182 8.434 1.00 0.00 H new ATOM 0 HG13 VAL A 30 46.825 -5.388 9.430 1.00 0.00 H new ATOM 0 HG21 VAL A 30 46.341 -7.436 7.127 1.00 0.00 H new ATOM 0 HG22 VAL A 30 45.042 -6.931 8.233 1.00 0.00 H new ATOM 0 HG23 VAL A 30 44.840 -6.736 6.476 1.00 0.00 H new ATOM 448 N CYS A 31 43.772 -4.976 9.411 1.00 0.00 N ATOM 449 CA CYS A 31 43.222 -4.954 10.733 1.00 0.00 C ATOM 450 C CYS A 31 44.308 -4.962 11.822 1.00 0.00 C ATOM 451 O CYS A 31 44.514 -5.982 12.477 1.00 0.00 O ATOM 452 CB CYS A 31 42.312 -6.162 10.965 1.00 0.00 C ATOM 453 SG CYS A 31 41.148 -6.617 9.641 1.00 0.00 S ATOM 0 H CYS A 31 43.339 -5.659 8.790 1.00 0.00 H new ATOM 0 HA CYS A 31 42.655 -4.026 10.806 1.00 0.00 H new ATOM 0 HB2 CYS A 31 42.947 -7.026 11.164 1.00 0.00 H new ATOM 0 HB3 CYS A 31 41.733 -5.976 11.870 1.00 0.00 H new ATOM 458 N LEU A 32 44.988 -3.840 12.038 1.00 0.00 N ATOM 459 CA LEU A 32 46.020 -3.774 13.070 1.00 0.00 C ATOM 460 C LEU A 32 45.451 -3.240 14.369 1.00 0.00 C ATOM 461 O LEU A 32 44.913 -2.133 14.411 1.00 0.00 O ATOM 462 CB LEU A 32 47.170 -2.877 12.634 1.00 0.00 C ATOM 463 CG LEU A 32 48.117 -2.465 13.758 1.00 0.00 C ATOM 464 CD1 LEU A 32 49.001 -3.633 14.168 1.00 0.00 C ATOM 465 CD2 LEU A 32 48.959 -1.270 13.337 1.00 0.00 C ATOM 0 H LEU A 32 44.846 -2.973 11.520 1.00 0.00 H new ATOM 0 HA LEU A 32 46.389 -4.788 13.223 1.00 0.00 H new ATOM 0 HB2 LEU A 32 47.744 -3.393 11.864 1.00 0.00 H new ATOM 0 HB3 LEU A 32 46.758 -1.978 12.176 1.00 0.00 H new ATOM 0 HG LEU A 32 47.520 -2.172 14.622 1.00 0.00 H new ATOM 0 HD11 LEU A 32 49.669 -3.320 14.970 1.00 0.00 H new ATOM 0 HD12 LEU A 32 48.378 -4.457 14.516 1.00 0.00 H new ATOM 0 HD13 LEU A 32 49.591 -3.961 13.312 1.00 0.00 H new ATOM 0 HD21 LEU A 32 49.628 -0.991 14.151 1.00 0.00 H new ATOM 0 HD22 LEU A 32 49.548 -1.531 12.458 1.00 0.00 H new ATOM 0 HD23 LEU A 32 48.306 -0.430 13.100 1.00 0.00 H new ATOM 477 N ASN A 33 45.579 -4.020 15.432 1.00 0.00 N ATOM 478 CA ASN A 33 45.078 -3.593 16.721 1.00 0.00 C ATOM 479 C ASN A 33 43.646 -3.099 16.575 1.00 0.00 C ATOM 480 O ASN A 33 43.255 -2.099 17.177 1.00 0.00 O ATOM 481 CB ASN A 33 45.975 -2.487 17.277 1.00 0.00 C ATOM 482 CG ASN A 33 47.418 -2.934 17.427 1.00 0.00 C ATOM 483 OD1 ASN A 33 47.691 -4.046 17.876 1.00 0.00 O ATOM 484 ND2 ASN A 33 48.348 -2.067 17.045 1.00 0.00 N ATOM 0 H ASN A 33 46.020 -4.940 15.425 1.00 0.00 H new ATOM 0 HA ASN A 33 45.087 -4.433 17.416 1.00 0.00 H new ATOM 0 HB2 ASN A 33 45.932 -1.621 16.616 1.00 0.00 H new ATOM 0 HB3 ASN A 33 45.594 -2.167 18.247 1.00 0.00 H new ATOM 0 HD21 ASN A 33 49.335 -2.313 17.118 1.00 0.00 H new ATOM 0 HD22 ASN A 33 48.075 -1.155 16.678 1.00 0.00 H new ATOM 491 N GLN A 34 42.876 -3.799 15.748 1.00 0.00 N ATOM 492 CA GLN A 34 41.490 -3.432 15.489 1.00 0.00 C ATOM 493 C GLN A 34 41.413 -2.102 14.767 1.00 0.00 C ATOM 494 O GLN A 34 40.474 -1.329 14.952 1.00 0.00 O ATOM 495 CB GLN A 34 40.713 -3.308 16.778 1.00 0.00 C ATOM 496 CG GLN A 34 40.588 -4.601 17.556 1.00 0.00 C ATOM 497 CD GLN A 34 39.873 -4.413 18.879 1.00 0.00 C ATOM 498 OE1 GLN A 34 39.719 -3.290 19.359 1.00 0.00 O ATOM 499 NE2 GLN A 34 39.435 -5.512 19.480 1.00 0.00 N ATOM 0 H GLN A 34 43.191 -4.628 15.244 1.00 0.00 H new ATOM 0 HA GLN A 34 41.060 -4.220 14.871 1.00 0.00 H new ATOM 0 HB2 GLN A 34 41.196 -2.563 17.410 1.00 0.00 H new ATOM 0 HB3 GLN A 34 39.714 -2.935 16.552 1.00 0.00 H new ATOM 0 HG2 GLN A 34 40.048 -5.333 16.955 1.00 0.00 H new ATOM 0 HG3 GLN A 34 41.582 -5.010 17.738 1.00 0.00 H new ATOM 0 HE21 GLN A 34 39.584 -6.424 19.047 1.00 0.00 H new ATOM 0 HE22 GLN A 34 38.950 -5.445 20.375 1.00 0.00 H new ATOM 508 N LYS A 35 42.405 -1.850 13.948 1.00 0.00 N ATOM 509 CA LYS A 35 42.474 -0.618 13.185 1.00 0.00 C ATOM 510 C LYS A 35 42.970 -0.910 11.787 1.00 0.00 C ATOM 511 O LYS A 35 43.623 -1.924 11.549 1.00 0.00 O ATOM 512 CB LYS A 35 43.394 0.392 13.870 1.00 0.00 C ATOM 513 CG LYS A 35 42.918 0.809 15.252 1.00 0.00 C ATOM 514 CD LYS A 35 43.818 1.877 15.851 1.00 0.00 C ATOM 515 CE LYS A 35 43.501 2.116 17.318 1.00 0.00 C ATOM 516 NZ LYS A 35 42.607 3.289 17.512 1.00 0.00 N ATOM 0 H LYS A 35 43.186 -2.487 13.789 1.00 0.00 H new ATOM 0 HA LYS A 35 41.475 -0.186 13.129 1.00 0.00 H new ATOM 0 HB2 LYS A 35 44.393 -0.037 13.953 1.00 0.00 H new ATOM 0 HB3 LYS A 35 43.479 1.278 13.241 1.00 0.00 H new ATOM 0 HG2 LYS A 35 41.897 1.186 15.188 1.00 0.00 H new ATOM 0 HG3 LYS A 35 42.897 -0.061 15.909 1.00 0.00 H new ATOM 0 HD2 LYS A 35 44.860 1.575 15.748 1.00 0.00 H new ATOM 0 HD3 LYS A 35 43.699 2.807 15.296 1.00 0.00 H new ATOM 0 HE2 LYS A 35 43.028 1.227 17.736 1.00 0.00 H new ATOM 0 HE3 LYS A 35 44.429 2.273 17.868 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 42.416 3.416 18.526 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 43.068 4.142 17.137 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 41.711 3.130 17.009 1.00 0.00 H new ATOM 530 N ALA A 36 42.662 -0.029 10.858 1.00 0.00 N ATOM 531 CA ALA A 36 43.090 -0.223 9.490 1.00 0.00 C ATOM 532 C ALA A 36 44.559 0.099 9.326 1.00 0.00 C ATOM 533 O ALA A 36 44.934 1.256 9.130 1.00 0.00 O ATOM 534 CB ALA A 36 42.275 0.639 8.559 1.00 0.00 C ATOM 0 H ALA A 36 42.122 0.820 11.023 1.00 0.00 H new ATOM 0 HA ALA A 36 42.936 -1.272 9.239 1.00 0.00 H new ATOM 0 HB1 ALA A 36 42.608 0.483 7.533 1.00 0.00 H new ATOM 0 HB2 ALA A 36 41.222 0.371 8.643 1.00 0.00 H new ATOM 0 HB3 ALA A 36 42.405 1.688 8.827 1.00 0.00 H new ATOM 540 N GLU A 37 45.389 -0.923 9.408 1.00 0.00 N ATOM 541 CA GLU A 37 46.813 -0.732 9.266 1.00 0.00 C ATOM 542 C GLU A 37 47.149 -0.352 7.834 1.00 0.00 C ATOM 543 O GLU A 37 47.805 -1.109 7.120 1.00 0.00 O ATOM 544 CB GLU A 37 47.556 -2.004 9.628 1.00 0.00 C ATOM 545 CG GLU A 37 49.000 -1.789 10.042 1.00 0.00 C ATOM 546 CD GLU A 37 49.742 -3.095 10.232 1.00 0.00 C ATOM 547 OE1 GLU A 37 49.144 -4.161 9.973 1.00 0.00 O ATOM 548 OE2 GLU A 37 50.921 -3.052 10.642 1.00 0.00 O ATOM 0 H GLU A 37 45.101 -1.888 9.571 1.00 0.00 H new ATOM 0 HA GLU A 37 47.119 0.069 9.939 1.00 0.00 H new ATOM 0 HB2 GLU A 37 47.027 -2.500 10.442 1.00 0.00 H new ATOM 0 HB3 GLU A 37 47.532 -2.680 8.773 1.00 0.00 H new ATOM 0 HG2 GLU A 37 49.508 -1.192 9.285 1.00 0.00 H new ATOM 0 HG3 GLU A 37 49.029 -1.219 10.970 1.00 0.00 H new ATOM 555 N CYS A 38 46.666 0.799 7.415 1.00 0.00 N ATOM 556 CA CYS A 38 46.887 1.260 6.045 1.00 0.00 C ATOM 557 C CYS A 38 48.313 1.679 5.774 1.00 0.00 C ATOM 558 O CYS A 38 49.010 2.244 6.621 1.00 0.00 O ATOM 559 CB CYS A 38 45.944 2.396 5.671 1.00 0.00 C ATOM 560 SG CYS A 38 44.312 2.327 6.462 1.00 0.00 S ATOM 0 H CYS A 38 46.119 1.436 7.994 1.00 0.00 H new ATOM 0 HA CYS A 38 46.675 0.394 5.419 1.00 0.00 H new ATOM 0 HB2 CYS A 38 46.418 3.343 5.931 1.00 0.00 H new ATOM 0 HB3 CYS A 38 45.808 2.394 4.590 1.00 0.00 H new ATOM 565 N LYS A 39 48.715 1.385 4.550 1.00 0.00 N ATOM 566 CA LYS A 39 50.034 1.695 4.052 1.00 0.00 C ATOM 567 C LYS A 39 49.900 2.194 2.623 1.00 0.00 C ATOM 568 O LYS A 39 49.112 1.649 1.846 1.00 0.00 O ATOM 569 CB LYS A 39 50.889 0.437 4.105 1.00 20.00 C ATOM 570 CG LYS A 39 50.912 -0.196 5.484 1.00 20.00 C ATOM 571 CD LYS A 39 51.581 -1.554 5.462 1.00 20.00 C ATOM 572 CE LYS A 39 51.580 -2.191 6.841 1.00 20.00 C ATOM 573 NZ LYS A 39 52.764 -1.779 7.642 1.00 20.00 N ATOM 0 H LYS A 39 48.120 0.916 3.867 1.00 0.00 H new ATOM 0 HA LYS A 39 50.510 2.466 4.658 1.00 0.00 H new ATOM 0 HB2 LYS A 39 50.509 -0.286 3.384 1.00 20.00 H new ATOM 0 HB3 LYS A 39 51.908 0.682 3.805 1.00 20.00 H new ATOM 0 HG2 LYS A 39 51.440 0.459 6.177 1.00 20.00 H new ATOM 0 HG3 LYS A 39 49.892 -0.298 5.855 1.00 20.00 H new ATOM 0 HD2 LYS A 39 51.064 -2.205 4.758 1.00 20.00 H new ATOM 0 HD3 LYS A 39 52.606 -1.451 5.107 1.00 20.00 H new ATOM 0 HE2 LYS A 39 50.669 -1.911 7.370 1.00 20.00 H new ATOM 0 HE3 LYS A 39 51.570 -3.276 6.740 1.00 20.00 H new ATOM 0 HZ1 LYS A 39 52.727 -2.235 8.576 1.00 20.00 H new ATOM 0 HZ2 LYS A 39 53.634 -2.068 7.150 1.00 20.00 H new ATOM 0 HZ3 LYS A 39 52.761 -0.746 7.760 1.00 20.00 H new ATOM 587 N GLN A 40 50.643 3.229 2.271 1.00 0.00 N ATOM 588 CA GLN A 40 50.556 3.771 0.927 1.00 0.00 C ATOM 589 C GLN A 40 51.872 3.629 0.176 1.00 0.00 C ATOM 590 O GLN A 40 52.954 3.704 0.759 1.00 0.00 O ATOM 591 CB GLN A 40 50.111 5.235 0.959 1.00 0.00 C ATOM 592 CG GLN A 40 49.993 5.863 -0.420 1.00 0.00 C ATOM 593 CD GLN A 40 49.683 7.346 -0.364 1.00 0.00 C ATOM 594 OE1 GLN A 40 48.696 7.775 -1.141 1.00 0.00 O flip ATOM 595 NE2 GLN A 40 50.324 8.099 0.367 1.00 0.00 N flip ATOM 0 H GLN A 40 51.303 3.704 2.886 1.00 0.00 H new ATOM 0 HA GLN A 40 49.805 3.191 0.390 1.00 0.00 H new ATOM 0 HB2 GLN A 40 49.147 5.303 1.464 1.00 0.00 H new ATOM 0 HB3 GLN A 40 50.823 5.810 1.552 1.00 0.00 H new ATOM 0 HG2 GLN A 40 50.925 5.711 -0.965 1.00 0.00 H new ATOM 0 HG3 GLN A 40 49.210 5.353 -0.981 1.00 0.00 H new ATOM 0 HE21 GLN A 40 51.075 7.728 0.949 1.00 0.00 H new ATOM 0 HE22 GLN A 40 50.104 9.095 0.392 1.00 0.00 H new ATOM 604 N GLU A 41 51.757 3.427 -1.127 1.00 0.00 N ATOM 605 CA GLU A 41 52.892 3.275 -1.995 1.00 0.00 C ATOM 606 C GLU A 41 53.170 4.563 -2.738 1.00 0.00 C ATOM 607 O GLU A 41 52.257 5.263 -3.177 1.00 0.00 O ATOM 608 CB GLU A 41 52.651 2.158 -3.007 1.00 0.00 C ATOM 609 CG GLU A 41 53.718 2.098 -4.086 1.00 0.00 C ATOM 610 CD GLU A 41 55.036 1.557 -3.571 1.00 0.00 C ATOM 611 OE1 GLU A 41 55.036 0.901 -2.507 1.00 0.00 O ATOM 612 OE2 GLU A 41 56.071 1.795 -4.227 1.00 0.00 O ATOM 0 H GLU A 41 50.859 3.365 -1.607 1.00 0.00 H new ATOM 0 HA GLU A 41 53.752 3.021 -1.376 1.00 0.00 H new ATOM 0 HB2 GLU A 41 52.616 1.202 -2.484 1.00 0.00 H new ATOM 0 HB3 GLU A 41 51.677 2.302 -3.474 1.00 0.00 H new ATOM 0 HG2 GLU A 41 53.367 1.470 -4.905 1.00 0.00 H new ATOM 0 HG3 GLU A 41 53.874 3.097 -4.494 1.00 0.00 H new ATOM 619 N LYS A 42 54.437 4.849 -2.878 1.00 0.00 N ATOM 620 CA LYS A 42 54.885 6.039 -3.582 1.00 0.00 C ATOM 621 C LYS A 42 55.899 5.685 -4.650 1.00 0.00 C ATOM 622 O LYS A 42 56.871 4.968 -4.404 1.00 0.00 O ATOM 623 CB LYS A 42 55.478 7.055 -2.619 1.00 0.00 C ATOM 624 CG LYS A 42 55.831 8.381 -3.271 1.00 0.00 C ATOM 625 CD LYS A 42 56.434 9.351 -2.268 1.00 0.00 C ATOM 626 CE LYS A 42 56.668 10.719 -2.890 1.00 0.00 C ATOM 627 NZ LYS A 42 57.555 10.641 -4.082 1.00 0.00 N ATOM 0 H LYS A 42 55.193 4.270 -2.511 1.00 0.00 H new ATOM 0 HA LYS A 42 54.013 6.485 -4.061 1.00 0.00 H new ATOM 0 HB2 LYS A 42 54.768 7.235 -1.812 1.00 0.00 H new ATOM 0 HB3 LYS A 42 56.375 6.633 -2.166 1.00 0.00 H new ATOM 0 HG2 LYS A 42 56.537 8.211 -4.084 1.00 0.00 H new ATOM 0 HG3 LYS A 42 54.936 8.821 -3.712 1.00 0.00 H new ATOM 0 HD2 LYS A 42 55.769 9.449 -1.410 1.00 0.00 H new ATOM 0 HD3 LYS A 42 57.378 8.952 -1.896 1.00 0.00 H new ATOM 0 HE2 LYS A 42 55.712 11.156 -3.177 1.00 0.00 H new ATOM 0 HE3 LYS A 42 57.113 11.384 -2.149 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 57.827 11.601 -4.375 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 58.409 10.096 -3.845 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 57.050 10.171 -4.860 1.00 0.00 H new ATOM 641 N CYS A 43 55.648 6.189 -5.838 1.00 0.00 N ATOM 642 CA CYS A 43 56.515 5.938 -6.980 1.00 0.00 C ATOM 643 C CYS A 43 56.952 7.242 -7.643 1.00 0.00 C ATOM 644 O CYS A 43 56.242 8.246 -7.601 1.00 0.00 O ATOM 645 CB CYS A 43 55.786 5.057 -7.995 1.00 0.00 C ATOM 646 SG CYS A 43 55.008 3.572 -7.277 1.00 0.00 S ATOM 0 H CYS A 43 54.844 6.781 -6.045 1.00 0.00 H new ATOM 0 HA CYS A 43 57.409 5.426 -6.624 1.00 0.00 H new ATOM 0 HB2 CYS A 43 55.018 5.652 -8.490 1.00 0.00 H new ATOM 0 HB3 CYS A 43 56.494 4.747 -8.764 1.00 0.00 H new ATOM 651 N ALA A 44 58.122 7.209 -8.271 1.00 0.00 N ATOM 652 CA ALA A 44 58.659 8.372 -8.966 1.00 0.00 C ATOM 653 C ALA A 44 59.167 7.963 -10.343 1.00 0.00 C ATOM 654 O ALA A 44 60.364 8.032 -10.626 1.00 0.00 O ATOM 655 CB ALA A 44 59.772 9.015 -8.150 1.00 0.00 C ATOM 0 H ALA A 44 58.720 6.384 -8.313 1.00 0.00 H new ATOM 0 HA ALA A 44 57.864 9.108 -9.091 1.00 0.00 H new ATOM 0 HB1 ALA A 44 60.161 9.882 -8.685 1.00 0.00 H new ATOM 0 HB2 ALA A 44 59.379 9.331 -7.184 1.00 0.00 H new ATOM 0 HB3 ALA A 44 60.574 8.293 -7.997 1.00 0.00 H new ATOM 661 N PRO A 45 58.249 7.513 -11.208 1.00 0.00 N ATOM 662 CA PRO A 45 58.574 7.062 -12.562 1.00 0.00 C ATOM 663 C PRO A 45 58.772 8.201 -13.549 1.00 0.00 C ATOM 664 O PRO A 45 58.199 9.280 -13.403 1.00 0.00 O ATOM 665 CB PRO A 45 57.355 6.224 -12.940 1.00 0.00 C ATOM 666 CG PRO A 45 56.224 6.824 -12.177 1.00 0.00 C ATOM 667 CD PRO A 45 56.809 7.391 -10.912 1.00 0.00 C ATOM 0 HA PRO A 45 59.520 6.522 -12.592 1.00 0.00 H new ATOM 0 HB2 PRO A 45 57.169 6.259 -14.014 1.00 0.00 H new ATOM 0 HB3 PRO A 45 57.498 5.176 -12.675 1.00 0.00 H new ATOM 0 HG2 PRO A 45 55.734 7.604 -12.760 1.00 0.00 H new ATOM 0 HG3 PRO A 45 55.468 6.072 -11.951 1.00 0.00 H new ATOM 0 HD2 PRO A 45 56.369 8.357 -10.667 1.00 0.00 H new ATOM 0 HD3 PRO A 45 56.631 6.734 -10.060 1.00 0.00 H new ATOM 675 N LEU A 46 59.592 7.937 -14.560 1.00 0.00 N ATOM 676 CA LEU A 46 59.883 8.919 -15.596 1.00 0.00 C ATOM 677 C LEU A 46 58.685 9.159 -16.475 1.00 0.00 C ATOM 678 O LEU A 46 57.628 8.566 -16.278 1.00 0.00 O ATOM 679 CB LEU A 46 60.989 8.433 -16.523 1.00 0.00 C ATOM 680 CG LEU A 46 61.151 6.929 -16.643 1.00 0.00 C ATOM 681 CD1 LEU A 46 61.565 6.571 -18.064 1.00 0.00 C ATOM 682 CD2 LEU A 46 62.164 6.409 -15.642 1.00 0.00 C ATOM 0 H LEU A 46 60.070 7.044 -14.684 1.00 0.00 H new ATOM 0 HA LEU A 46 60.177 9.828 -15.071 1.00 0.00 H new ATOM 0 HB2 LEU A 46 60.804 8.838 -17.518 1.00 0.00 H new ATOM 0 HB3 LEU A 46 61.934 8.853 -16.178 1.00 0.00 H new ATOM 0 HG LEU A 46 60.195 6.455 -16.421 1.00 0.00 H new ATOM 0 HD11 LEU A 46 61.681 5.490 -18.148 1.00 0.00 H new ATOM 0 HD12 LEU A 46 60.799 6.909 -18.762 1.00 0.00 H new ATOM 0 HD13 LEU A 46 62.512 7.057 -18.300 1.00 0.00 H new ATOM 0 HD21 LEU A 46 62.260 5.329 -15.750 1.00 0.00 H new ATOM 0 HD22 LEU A 46 63.130 6.880 -15.824 1.00 0.00 H new ATOM 0 HD23 LEU A 46 61.831 6.644 -14.631 1.00 0.00 H new ATOM 694 N ALA A 47 58.907 9.977 -17.498 1.00 0.00 N ATOM 695 CA ALA A 47 57.904 10.257 -18.501 1.00 0.00 C ATOM 696 C ALA A 47 58.283 11.390 -19.433 1.00 0.00 C ATOM 697 O ALA A 47 59.434 11.828 -19.471 1.00 0.00 O ATOM 698 CB ALA A 47 56.518 10.432 -17.923 1.00 0.00 C ATOM 0 H ALA A 47 59.791 10.462 -17.649 1.00 0.00 H new ATOM 0 HA ALA A 47 57.868 9.360 -19.119 1.00 0.00 H new ATOM 0 HB1 ALA A 47 55.812 10.640 -18.727 1.00 0.00 H new ATOM 0 HB2 ALA A 47 56.221 9.519 -17.406 1.00 0.00 H new ATOM 0 HB3 ALA A 47 56.520 11.263 -17.218 1.00 0.00 H new ATOM 704 N GLU A 48 57.303 11.770 -20.248 1.00 0.00 N ATOM 705 CA GLU A 48 57.456 12.766 -21.303 1.00 0.00 C ATOM 706 C GLU A 48 57.311 12.024 -22.632 1.00 0.00 C ATOM 707 O GLU A 48 57.138 12.611 -23.701 1.00 0.00 O ATOM 708 CB GLU A 48 58.811 13.480 -21.223 1.00 0.00 C ATOM 709 CG GLU A 48 58.907 14.726 -22.089 1.00 0.00 C ATOM 710 CD GLU A 48 60.298 15.332 -22.081 1.00 0.00 C ATOM 711 OE1 GLU A 48 61.192 14.758 -21.422 1.00 0.00 O ATOM 712 OE2 GLU A 48 60.496 16.376 -22.735 1.00 0.00 O ATOM 0 H GLU A 48 56.360 11.385 -20.192 1.00 0.00 H new ATOM 0 HA GLU A 48 56.699 13.543 -21.199 1.00 0.00 H new ATOM 0 HB2 GLU A 48 59.004 13.755 -20.186 1.00 0.00 H new ATOM 0 HB3 GLU A 48 59.595 12.783 -21.519 1.00 0.00 H new ATOM 0 HG2 GLU A 48 58.629 14.476 -23.113 1.00 0.00 H new ATOM 0 HG3 GLU A 48 58.189 15.466 -21.736 1.00 0.00 H new ATOM 719 N ASP A 49 57.365 10.701 -22.498 1.00 0.00 N ATOM 720 CA ASP A 49 57.231 9.741 -23.587 1.00 0.00 C ATOM 721 C ASP A 49 57.184 8.335 -22.979 1.00 0.00 C ATOM 722 O ASP A 49 57.646 7.363 -23.579 1.00 0.00 O ATOM 723 CB ASP A 49 58.404 9.854 -24.563 1.00 0.00 C ATOM 724 CG ASP A 49 58.285 8.890 -25.728 1.00 0.00 C ATOM 725 OD1 ASP A 49 57.290 8.135 -25.774 1.00 0.00 O ATOM 726 OD2 ASP A 49 59.184 8.889 -26.594 1.00 0.00 O ATOM 0 H ASP A 49 57.509 10.253 -21.593 1.00 0.00 H new ATOM 0 HA ASP A 49 56.317 9.945 -24.145 1.00 0.00 H new ATOM 0 HB2 ASP A 49 58.459 10.874 -24.944 1.00 0.00 H new ATOM 0 HB3 ASP A 49 59.335 9.662 -24.030 1.00 0.00 H new ATOM 731 N CYS A 50 56.652 8.262 -21.753 1.00 0.00 N ATOM 732 CA CYS A 50 56.563 7.025 -20.991 1.00 0.00 C ATOM 733 C CYS A 50 55.177 6.387 -21.084 1.00 0.00 C ATOM 734 O CYS A 50 54.411 6.672 -22.003 1.00 0.00 O ATOM 735 CB CYS A 50 56.906 7.358 -19.534 1.00 0.00 C ATOM 736 SG CYS A 50 55.475 7.707 -18.453 1.00 0.00 S ATOM 0 H CYS A 50 56.270 9.071 -21.264 1.00 0.00 H new ATOM 0 HA CYS A 50 57.261 6.296 -21.402 1.00 0.00 H new ATOM 0 HB2 CYS A 50 57.465 6.524 -19.110 1.00 0.00 H new ATOM 0 HB3 CYS A 50 57.568 8.224 -19.523 1.00 0.00 H new ATOM 741 N ALA A 51 54.880 5.535 -20.101 1.00 0.00 N ATOM 742 CA ALA A 51 53.600 4.830 -20.001 1.00 0.00 C ATOM 743 C ALA A 51 53.788 3.425 -19.445 1.00 0.00 C ATOM 744 O ALA A 51 52.819 2.721 -19.158 1.00 0.00 O ATOM 745 CB ALA A 51 52.889 4.778 -21.344 1.00 0.00 C ATOM 0 H ALA A 51 55.527 5.313 -19.345 1.00 0.00 H new ATOM 0 HA ALA A 51 52.974 5.392 -19.308 1.00 0.00 H new ATOM 0 HB1 ALA A 51 51.943 4.248 -21.234 1.00 0.00 H new ATOM 0 HB2 ALA A 51 52.698 5.792 -21.694 1.00 0.00 H new ATOM 0 HB3 ALA A 51 53.515 4.256 -22.067 1.00 0.00 H new ATOM 751 N LEU A 52 55.044 3.033 -19.302 1.00 0.00 N ATOM 752 CA LEU A 52 55.414 1.721 -18.787 1.00 0.00 C ATOM 753 C LEU A 52 56.845 1.386 -19.179 1.00 0.00 C ATOM 754 O LEU A 52 57.500 2.166 -19.866 1.00 0.00 O ATOM 755 CB LEU A 52 54.473 0.640 -19.314 1.00 0.00 C ATOM 756 CG LEU A 52 54.287 0.592 -20.844 1.00 0.00 C ATOM 757 CD1 LEU A 52 52.954 1.201 -21.244 1.00 0.00 C ATOM 758 CD2 LEU A 52 55.434 1.293 -21.575 1.00 0.00 C ATOM 0 H LEU A 52 55.843 3.620 -19.542 1.00 0.00 H new ATOM 0 HA LEU A 52 55.334 1.753 -17.700 1.00 0.00 H new ATOM 0 HB2 LEU A 52 54.844 -0.330 -18.983 1.00 0.00 H new ATOM 0 HB3 LEU A 52 53.495 0.781 -18.853 1.00 0.00 H new ATOM 0 HG LEU A 52 54.296 -0.457 -21.140 1.00 0.00 H new ATOM 0 HD11 LEU A 52 52.844 1.156 -22.328 1.00 0.00 H new ATOM 0 HD12 LEU A 52 52.144 0.644 -20.774 1.00 0.00 H new ATOM 0 HD13 LEU A 52 52.916 2.240 -20.918 1.00 0.00 H new ATOM 0 HD21 LEU A 52 55.267 1.238 -22.651 1.00 0.00 H new ATOM 0 HD22 LEU A 52 55.477 2.338 -21.267 1.00 0.00 H new ATOM 0 HD23 LEU A 52 56.376 0.803 -21.328 1.00 0.00 H new ATOM 770 N VAL A 53 57.316 0.217 -18.755 1.00 0.00 N ATOM 771 CA VAL A 53 58.671 -0.225 -19.080 1.00 0.00 C ATOM 772 C VAL A 53 59.189 -1.250 -18.082 1.00 0.00 C ATOM 773 O VAL A 53 60.136 -1.985 -18.357 1.00 0.00 O ATOM 774 CB VAL A 53 59.658 0.958 -19.150 1.00 0.00 C ATOM 775 CG1 VAL A 53 59.506 1.854 -17.934 1.00 0.00 C ATOM 776 CG2 VAL A 53 61.083 0.456 -19.262 1.00 0.00 C ATOM 0 H VAL A 53 56.782 -0.441 -18.187 1.00 0.00 H new ATOM 0 HA VAL A 53 58.608 -0.692 -20.063 1.00 0.00 H new ATOM 0 HB VAL A 53 59.427 1.543 -20.040 1.00 0.00 H new ATOM 0 HG11 VAL A 53 60.211 2.683 -18.002 1.00 0.00 H new ATOM 0 HG12 VAL A 53 58.489 2.245 -17.895 1.00 0.00 H new ATOM 0 HG13 VAL A 53 59.709 1.279 -17.031 1.00 0.00 H new ATOM 0 HG21 VAL A 53 61.765 1.305 -19.310 1.00 0.00 H new ATOM 0 HG22 VAL A 53 61.323 -0.154 -18.391 1.00 0.00 H new ATOM 0 HG23 VAL A 53 61.187 -0.145 -20.165 1.00 0.00 H new ATOM 786 N VAL A 54 58.553 -1.288 -16.933 1.00 0.00 N ATOM 787 CA VAL A 54 58.919 -2.218 -15.871 1.00 0.00 C ATOM 788 C VAL A 54 57.746 -2.466 -14.935 1.00 0.00 C ATOM 789 O VAL A 54 57.932 -2.727 -13.746 1.00 0.00 O ATOM 790 CB VAL A 54 60.104 -1.697 -15.042 1.00 0.00 C ATOM 791 CG1 VAL A 54 60.717 -2.822 -14.223 1.00 0.00 C ATOM 792 CG2 VAL A 54 61.148 -1.051 -15.939 1.00 0.00 C ATOM 0 H VAL A 54 57.768 -0.679 -16.702 1.00 0.00 H new ATOM 0 HA VAL A 54 59.207 -3.149 -16.359 1.00 0.00 H new ATOM 0 HB VAL A 54 59.733 -0.936 -14.355 1.00 0.00 H new ATOM 0 HG11 VAL A 54 61.554 -2.435 -13.643 1.00 0.00 H new ATOM 0 HG12 VAL A 54 59.966 -3.231 -13.548 1.00 0.00 H new ATOM 0 HG13 VAL A 54 61.071 -3.607 -14.891 1.00 0.00 H new ATOM 0 HG21 VAL A 54 61.977 -0.690 -15.331 1.00 0.00 H new ATOM 0 HG22 VAL A 54 61.517 -1.785 -16.655 1.00 0.00 H new ATOM 0 HG23 VAL A 54 60.700 -0.214 -16.475 1.00 0.00 H new ATOM 802 N LYS A 55 56.538 -2.377 -15.474 1.00 0.00 N ATOM 803 CA LYS A 55 55.334 -2.587 -14.679 1.00 0.00 C ATOM 804 C LYS A 55 55.265 -4.012 -14.151 1.00 0.00 C ATOM 805 O LYS A 55 55.477 -4.973 -14.889 1.00 0.00 O ATOM 806 CB LYS A 55 54.083 -2.293 -15.509 1.00 0.00 C ATOM 807 CG LYS A 55 52.811 -2.236 -14.678 1.00 0.00 C ATOM 808 CD LYS A 55 51.567 -2.349 -15.544 1.00 0.00 C ATOM 809 CE LYS A 55 51.421 -1.151 -16.465 1.00 0.00 C ATOM 810 NZ LYS A 55 50.228 -0.331 -16.121 1.00 0.00 N ATOM 0 H LYS A 55 56.365 -2.161 -16.456 1.00 0.00 H new ATOM 0 HA LYS A 55 55.377 -1.901 -13.833 1.00 0.00 H new ATOM 0 HB2 LYS A 55 54.214 -1.343 -16.027 1.00 0.00 H new ATOM 0 HB3 LYS A 55 53.975 -3.061 -16.275 1.00 0.00 H new ATOM 0 HG2 LYS A 55 52.819 -3.043 -13.945 1.00 0.00 H new ATOM 0 HG3 LYS A 55 52.782 -1.300 -14.121 1.00 0.00 H new ATOM 0 HD2 LYS A 55 51.617 -3.262 -16.138 1.00 0.00 H new ATOM 0 HD3 LYS A 55 50.686 -2.430 -14.908 1.00 0.00 H new ATOM 0 HE2 LYS A 55 52.317 -0.533 -16.402 1.00 0.00 H new ATOM 0 HE3 LYS A 55 51.341 -1.493 -17.497 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 50.329 0.619 -16.533 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 49.373 -0.785 -16.502 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 50.147 -0.253 -15.087 1.00 0.00 H new ATOM 824 N GLN A 56 54.944 -4.137 -12.870 1.00 0.00 N ATOM 825 CA GLN A 56 54.823 -5.441 -12.240 1.00 0.00 C ATOM 826 C GLN A 56 53.353 -5.802 -12.081 1.00 0.00 C ATOM 827 O GLN A 56 52.565 -5.016 -11.556 1.00 0.00 O ATOM 828 CB GLN A 56 55.520 -5.448 -10.879 1.00 0.00 C ATOM 829 CG GLN A 56 55.508 -6.808 -10.202 1.00 0.00 C ATOM 830 CD GLN A 56 56.360 -7.830 -10.930 1.00 0.00 C ATOM 831 OE1 GLN A 56 57.573 -7.665 -11.061 1.00 0.00 O ATOM 832 NE2 GLN A 56 55.725 -8.894 -11.410 1.00 0.00 N ATOM 0 H GLN A 56 54.763 -3.349 -12.248 1.00 0.00 H new ATOM 0 HA GLN A 56 55.306 -6.183 -12.875 1.00 0.00 H new ATOM 0 HB2 GLN A 56 56.553 -5.123 -11.006 1.00 0.00 H new ATOM 0 HB3 GLN A 56 55.035 -4.722 -10.227 1.00 0.00 H new ATOM 0 HG2 GLN A 56 55.868 -6.703 -9.179 1.00 0.00 H new ATOM 0 HG3 GLN A 56 54.482 -7.171 -10.143 1.00 0.00 H new ATOM 0 HE21 GLN A 56 54.718 -8.990 -11.278 1.00 0.00 H new ATOM 0 HE22 GLN A 56 56.244 -9.615 -11.910 1.00 0.00 H new ATOM 841 N THR A 57 52.982 -6.984 -12.552 1.00 0.00 N ATOM 842 CA THR A 57 51.599 -7.432 -12.476 1.00 0.00 C ATOM 843 C THR A 57 51.134 -7.519 -11.027 1.00 0.00 C ATOM 844 O THR A 57 51.776 -8.158 -10.194 1.00 0.00 O ATOM 845 CB THR A 57 51.449 -8.791 -13.159 1.00 0.00 C ATOM 846 OG1 THR A 57 52.149 -8.809 -14.392 1.00 0.00 O ATOM 847 CG2 THR A 57 50.012 -9.164 -13.450 1.00 0.00 C ATOM 0 H THR A 57 53.619 -7.649 -12.990 1.00 0.00 H new ATOM 0 HA THR A 57 50.974 -6.703 -12.992 1.00 0.00 H new ATOM 0 HB THR A 57 51.860 -9.513 -12.454 1.00 0.00 H new ATOM 0 HG1 THR A 57 52.044 -9.687 -14.815 1.00 0.00 H new ATOM 0 HG21 THR A 57 49.980 -10.140 -13.935 1.00 0.00 H new ATOM 0 HG22 THR A 57 49.450 -9.204 -12.517 1.00 0.00 H new ATOM 0 HG23 THR A 57 49.568 -8.417 -14.109 1.00 0.00 H new ATOM 855 N GLY A 58 50.011 -6.870 -10.740 1.00 0.00 N ATOM 856 CA GLY A 58 49.466 -6.883 -9.396 1.00 0.00 C ATOM 857 C GLY A 58 50.105 -5.844 -8.494 1.00 0.00 C ATOM 858 O GLY A 58 49.836 -5.810 -7.294 1.00 0.00 O ATOM 0 H GLY A 58 49.467 -6.334 -11.416 1.00 0.00 H new ATOM 0 HA2 GLY A 58 48.391 -6.706 -9.443 1.00 0.00 H new ATOM 0 HA3 GLY A 58 49.608 -7.872 -8.961 1.00 0.00 H new ATOM 862 N ALA A 59 50.950 -4.994 -9.069 1.00 0.00 N ATOM 863 CA ALA A 59 51.623 -3.953 -8.297 1.00 0.00 C ATOM 864 C ALA A 59 51.089 -2.567 -8.646 1.00 0.00 C ATOM 865 O ALA A 59 50.969 -2.216 -9.820 1.00 0.00 O ATOM 866 CB ALA A 59 53.124 -4.014 -8.533 1.00 0.00 C ATOM 0 H ALA A 59 51.185 -5.004 -10.062 1.00 0.00 H new ATOM 0 HA ALA A 59 51.419 -4.133 -7.241 1.00 0.00 H new ATOM 0 HB1 ALA A 59 53.616 -3.233 -7.952 1.00 0.00 H new ATOM 0 HB2 ALA A 59 53.502 -4.989 -8.224 1.00 0.00 H new ATOM 0 HB3 ALA A 59 53.332 -3.864 -9.592 1.00 0.00 H new ATOM 872 N CYS A 60 50.776 -1.778 -7.621 1.00 0.00 N ATOM 873 CA CYS A 60 50.261 -0.427 -7.825 1.00 0.00 C ATOM 874 C CYS A 60 51.301 0.463 -8.470 1.00 0.00 C ATOM 875 O CYS A 60 50.980 1.435 -9.152 1.00 0.00 O ATOM 876 CB CYS A 60 49.808 0.194 -6.509 1.00 0.00 C ATOM 877 SG CYS A 60 49.162 1.886 -6.691 1.00 0.00 S ATOM 0 H CYS A 60 50.870 -2.050 -6.643 1.00 0.00 H new ATOM 0 HA CYS A 60 49.403 -0.508 -8.492 1.00 0.00 H new ATOM 0 HB2 CYS A 60 49.037 -0.436 -6.066 1.00 0.00 H new ATOM 0 HB3 CYS A 60 50.648 0.207 -5.814 1.00 0.00 H new ATOM 882 N CYS A 61 52.546 0.123 -8.237 1.00 0.00 N ATOM 883 CA CYS A 61 53.662 0.888 -8.781 1.00 0.00 C ATOM 884 C CYS A 61 53.862 0.578 -10.252 1.00 0.00 C ATOM 885 O CYS A 61 53.382 -0.435 -10.761 1.00 0.00 O ATOM 886 CB CYS A 61 54.953 0.623 -7.999 1.00 0.00 C ATOM 887 SG CYS A 61 56.115 2.028 -7.997 1.00 0.00 S ATOM 0 H CYS A 61 52.821 -0.681 -7.673 1.00 0.00 H new ATOM 0 HA CYS A 61 53.417 1.945 -8.679 1.00 0.00 H new ATOM 0 HB2 CYS A 61 54.698 0.373 -6.969 1.00 0.00 H new ATOM 0 HB3 CYS A 61 55.452 -0.248 -8.424 1.00 0.00 H new ATOM 892 N GLU A 62 54.546 1.480 -10.932 1.00 0.00 N ATOM 893 CA GLU A 62 54.793 1.345 -12.354 1.00 0.00 C ATOM 894 C GLU A 62 55.819 2.367 -12.801 1.00 0.00 C ATOM 895 O GLU A 62 55.688 3.558 -12.515 1.00 0.00 O ATOM 896 CB GLU A 62 53.483 1.553 -13.108 1.00 0.00 C ATOM 897 CG GLU A 62 53.569 1.343 -14.619 1.00 0.00 C ATOM 898 CD GLU A 62 52.259 1.659 -15.314 1.00 0.00 C ATOM 899 OE1 GLU A 62 51.271 1.951 -14.609 1.00 0.00 O ATOM 900 OE2 GLU A 62 52.223 1.619 -16.562 1.00 0.00 O ATOM 0 H GLU A 62 54.944 2.322 -10.516 1.00 0.00 H new ATOM 0 HA GLU A 62 55.181 0.349 -12.565 1.00 0.00 H new ATOM 0 HB2 GLU A 62 52.736 0.871 -12.703 1.00 0.00 H new ATOM 0 HB3 GLU A 62 53.127 2.565 -12.916 1.00 0.00 H new ATOM 0 HG2 GLU A 62 54.358 1.975 -15.028 1.00 0.00 H new ATOM 0 HG3 GLU A 62 53.849 0.310 -14.826 1.00 0.00 H new ATOM 907 N LYS A 63 56.838 1.905 -13.496 1.00 0.00 N ATOM 908 CA LYS A 63 57.883 2.794 -13.972 1.00 0.00 C ATOM 909 C LYS A 63 57.361 3.630 -15.133 1.00 0.00 C ATOM 910 O LYS A 63 56.212 4.069 -15.114 1.00 0.00 O ATOM 911 CB LYS A 63 59.122 2.004 -14.386 1.00 0.00 C ATOM 912 CG LYS A 63 60.414 2.799 -14.254 1.00 0.00 C ATOM 913 CD LYS A 63 61.621 1.993 -14.706 1.00 0.00 C ATOM 914 CE LYS A 63 62.906 2.792 -14.559 1.00 0.00 C ATOM 915 NZ LYS A 63 63.977 2.013 -13.879 1.00 0.00 N ATOM 0 H LYS A 63 56.967 0.924 -13.744 1.00 0.00 H new ATOM 0 HA LYS A 63 58.171 3.462 -13.160 1.00 0.00 H new ATOM 0 HB2 LYS A 63 59.193 1.105 -13.774 1.00 0.00 H new ATOM 0 HB3 LYS A 63 59.008 1.678 -15.420 1.00 0.00 H new ATOM 0 HG2 LYS A 63 60.342 3.710 -14.848 1.00 0.00 H new ATOM 0 HG3 LYS A 63 60.549 3.104 -13.216 1.00 0.00 H new ATOM 0 HD2 LYS A 63 61.690 1.078 -14.118 1.00 0.00 H new ATOM 0 HD3 LYS A 63 61.493 1.695 -15.747 1.00 0.00 H new ATOM 0 HE2 LYS A 63 63.254 3.102 -15.544 1.00 0.00 H new ATOM 0 HE3 LYS A 63 62.704 3.701 -13.992 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 64.834 2.597 -13.800 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 63.657 1.739 -12.928 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 64.189 1.159 -14.433 1.00 0.00 H new ATOM 929 N CYS A 64 58.195 3.855 -16.137 1.00 0.00 N ATOM 930 CA CYS A 64 57.779 4.644 -17.282 1.00 0.00 C ATOM 931 C CYS A 64 58.797 4.600 -18.407 1.00 0.00 C ATOM 932 O CYS A 64 60.001 4.602 -18.181 1.00 0.00 O ATOM 933 CB CYS A 64 57.535 6.089 -16.865 1.00 0.00 C ATOM 934 SG CYS A 64 55.774 6.558 -16.800 1.00 0.00 S ATOM 0 H CYS A 64 59.153 3.506 -16.181 1.00 0.00 H new ATOM 0 HA CYS A 64 56.853 4.207 -17.655 1.00 0.00 H new ATOM 0 HB2 CYS A 64 57.980 6.253 -15.884 1.00 0.00 H new ATOM 0 HB3 CYS A 64 58.050 6.749 -17.563 1.00 0.00 H new ATOM 939 N LYS A 65 58.268 4.585 -19.612 1.00 0.00 N ATOM 940 CA LYS A 65 59.074 4.563 -20.839 1.00 0.00 C ATOM 941 C LYS A 65 58.267 4.152 -22.069 1.00 0.00 C ATOM 942 O LYS A 65 58.835 3.815 -23.107 1.00 0.00 O ATOM 943 CB LYS A 65 60.265 3.629 -20.691 1.00 0.00 C ATOM 944 CG LYS A 65 61.587 4.316 -20.980 1.00 0.00 C ATOM 945 CD LYS A 65 62.750 3.335 -20.997 1.00 0.00 C ATOM 946 CE LYS A 65 64.085 4.064 -21.044 1.00 0.00 C ATOM 947 NZ LYS A 65 65.231 3.142 -20.806 1.00 0.00 N ATOM 0 H LYS A 65 57.262 4.588 -19.781 1.00 0.00 H new ATOM 0 HA LYS A 65 59.420 5.585 -20.989 1.00 0.00 H new ATOM 0 HB2 LYS A 65 60.283 3.227 -19.678 1.00 0.00 H new ATOM 0 HB3 LYS A 65 60.144 2.783 -21.367 1.00 0.00 H new ATOM 0 HG2 LYS A 65 61.528 4.824 -21.942 1.00 0.00 H new ATOM 0 HG3 LYS A 65 61.770 5.081 -20.226 1.00 0.00 H new ATOM 0 HD2 LYS A 65 62.709 2.703 -20.110 1.00 0.00 H new ATOM 0 HD3 LYS A 65 62.661 2.677 -21.861 1.00 0.00 H new ATOM 0 HE2 LYS A 65 64.202 4.545 -22.015 1.00 0.00 H new ATOM 0 HE3 LYS A 65 64.093 4.855 -20.294 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 66.122 3.678 -20.846 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 65.134 2.702 -19.869 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 65.239 2.402 -21.537 1.00 0.00 H new ATOM 961 N GLY A 66 56.955 4.188 -21.945 1.00 0.00 N ATOM 962 CA GLY A 66 56.085 3.826 -23.049 1.00 0.00 C ATOM 963 C GLY A 66 56.659 2.717 -23.911 1.00 0.00 C ATOM 964 O GLY A 66 57.310 1.810 -23.355 1.00 0.00 O ATOM 965 OXT GLY A 66 56.455 2.758 -25.143 1.00 0.00 O ATOM 0 H GLY A 66 56.467 4.464 -21.093 1.00 0.00 H new ATOM 0 HA2 GLY A 66 55.119 3.511 -22.656 1.00 0.00 H new ATOM 0 HA3 GLY A 66 55.906 4.705 -23.668 1.00 0.00 H new TER 969 GLY A 66