USER MOD reduce.3.24.130724 H: found=0, std=0, add=316, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 319 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 17 CYS SG : rot -23:sc= 0.00673 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -0.0998 K(o=-0.1,f=-0.81) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 30 HIS : no HD1:sc= -0.349 X(o=-0.35,f=-0.089) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot 180:sc= 0.0666 USER MOD Single : A 37 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 40 GLN : amide:sc= -2.22! X(o=-2.2!,f=-1.9) USER MOD Single : A 41 THR OG1 : rot 180:sc= -2.1 USER MOD Single : A 55 CYS SG : rot 180:sc= -0.0685 USER MOD Single : A 72 SER OG : rot 180:sc= 0 USER MOD Single : A 73 SER OG : rot 180:sc= 0 USER MOD Single : A 74 THR OG1 : rot 150:sc= -1.23 USER MOD ----------------------------------------------------------------- ATOM 26 N CYS A 17 -2.177 -8.101 3.583 1.00 0.00 N ATOM 27 CA CYS A 17 -2.129 -6.649 3.652 1.00 0.00 C ATOM 28 C CYS A 17 -1.021 -6.207 4.592 1.00 0.00 C ATOM 29 O CYS A 17 -0.867 -6.751 5.686 1.00 0.00 O ATOM 30 CB CYS A 17 -3.471 -6.075 4.117 1.00 0.00 C ATOM 31 SG CYS A 17 -4.264 -7.005 5.452 1.00 0.00 S ATOM 0 HA CYS A 17 -1.924 -6.269 2.651 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.317 -5.048 4.449 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -4.150 -6.037 3.265 1.00 0.00 H new ATOM 0 HG CYS A 17 -3.825 -8.229 5.449 1.00 0.00 H new ATOM 37 N GLU A 18 -0.253 -5.221 4.162 1.00 0.00 N ATOM 38 CA GLU A 18 0.844 -4.705 4.969 1.00 0.00 C ATOM 39 C GLU A 18 0.739 -3.200 5.097 1.00 0.00 C ATOM 40 O GLU A 18 0.265 -2.533 4.196 1.00 0.00 O ATOM 41 CB GLU A 18 2.194 -5.086 4.359 1.00 0.00 C ATOM 42 CG GLU A 18 3.391 -4.563 5.138 1.00 0.00 C ATOM 43 CD GLU A 18 4.711 -5.058 4.581 1.00 0.00 C ATOM 44 OE1 GLU A 18 4.821 -6.271 4.305 1.00 0.00 O ATOM 45 OE2 GLU A 18 5.635 -4.232 4.421 1.00 0.00 O ATOM 0 H GLU A 18 -0.367 -4.760 3.259 1.00 0.00 H new ATOM 0 HA GLU A 18 0.775 -5.151 5.961 1.00 0.00 H new ATOM 0 HB2 GLU A 18 2.260 -6.172 4.296 1.00 0.00 H new ATOM 0 HB3 GLU A 18 2.242 -4.704 3.339 1.00 0.00 H new ATOM 0 HG2 GLU A 18 3.381 -3.473 5.124 1.00 0.00 H new ATOM 0 HG3 GLU A 18 3.303 -4.869 6.180 1.00 0.00 H new ATOM 52 N LEU A 19 1.190 -2.671 6.216 1.00 0.00 N ATOM 53 CA LEU A 19 1.135 -1.227 6.434 1.00 0.00 C ATOM 54 C LEU A 19 2.251 -0.534 5.668 1.00 0.00 C ATOM 55 O LEU A 19 3.417 -0.923 5.746 1.00 0.00 O ATOM 56 CB LEU A 19 1.222 -0.858 7.915 1.00 0.00 C ATOM 57 CG LEU A 19 0.733 -1.922 8.901 1.00 0.00 C ATOM 58 CD1 LEU A 19 0.712 -1.364 10.315 1.00 0.00 C ATOM 59 CD2 LEU A 19 -0.650 -2.422 8.504 1.00 0.00 C ATOM 0 H LEU A 19 1.595 -3.206 6.984 1.00 0.00 H new ATOM 0 HA LEU A 19 0.167 -0.887 6.065 1.00 0.00 H new ATOM 0 HB2 LEU A 19 2.260 -0.623 8.150 1.00 0.00 H new ATOM 0 HB3 LEU A 19 0.644 0.052 8.077 1.00 0.00 H new ATOM 0 HG LEU A 19 1.424 -2.764 8.872 1.00 0.00 H new ATOM 0 HD11 LEU A 19 0.362 -2.132 11.004 1.00 0.00 H new ATOM 0 HD12 LEU A 19 1.718 -1.053 10.598 1.00 0.00 H new ATOM 0 HD13 LEU A 19 0.041 -0.506 10.358 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -0.982 -3.178 9.216 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -1.353 -1.589 8.506 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -0.607 -2.858 7.506 1.00 0.00 H new ATOM 71 N THR A 20 1.872 0.490 4.924 1.00 0.00 N ATOM 72 CA THR A 20 2.820 1.252 4.124 1.00 0.00 C ATOM 73 C THR A 20 2.501 2.742 4.167 1.00 0.00 C ATOM 74 O THR A 20 1.337 3.139 4.192 1.00 0.00 O ATOM 75 CB THR A 20 2.806 0.756 2.674 1.00 0.00 C ATOM 76 OG1 THR A 20 3.673 1.532 1.869 1.00 0.00 O ATOM 77 CG2 THR A 20 1.438 0.797 2.032 1.00 0.00 C ATOM 0 H THR A 20 0.908 0.816 4.856 1.00 0.00 H new ATOM 0 HA THR A 20 3.814 1.103 4.545 1.00 0.00 H new ATOM 0 HB THR A 20 3.133 -0.282 2.729 1.00 0.00 H new ATOM 0 HG1 THR A 20 3.651 1.198 0.948 1.00 0.00 H new ATOM 0 HG21 THR A 20 1.506 0.432 1.007 1.00 0.00 H new ATOM 0 HG22 THR A 20 0.752 0.167 2.597 1.00 0.00 H new ATOM 0 HG23 THR A 20 1.069 1.823 2.028 1.00 0.00 H new ATOM 85 N VAL A 21 3.543 3.562 4.158 1.00 0.00 N ATOM 86 CA VAL A 21 3.383 5.005 4.177 1.00 0.00 C ATOM 87 C VAL A 21 3.718 5.579 2.809 1.00 0.00 C ATOM 88 O VAL A 21 4.696 5.173 2.183 1.00 0.00 O ATOM 89 CB VAL A 21 4.284 5.666 5.238 1.00 0.00 C ATOM 90 CG1 VAL A 21 3.666 5.537 6.622 1.00 0.00 C ATOM 91 CG2 VAL A 21 5.684 5.070 5.212 1.00 0.00 C ATOM 0 H VAL A 21 4.513 3.247 4.138 1.00 0.00 H new ATOM 0 HA VAL A 21 2.345 5.218 4.431 1.00 0.00 H new ATOM 0 HB VAL A 21 4.367 6.726 4.999 1.00 0.00 H new ATOM 0 HG11 VAL A 21 4.317 6.010 7.357 1.00 0.00 H new ATOM 0 HG12 VAL A 21 2.692 6.026 6.633 1.00 0.00 H new ATOM 0 HG13 VAL A 21 3.545 4.482 6.870 1.00 0.00 H new ATOM 0 HG21 VAL A 21 6.300 5.554 5.970 1.00 0.00 H new ATOM 0 HG22 VAL A 21 5.628 4.001 5.418 1.00 0.00 H new ATOM 0 HG23 VAL A 21 6.128 5.228 4.229 1.00 0.00 H new ATOM 101 N VAL A 22 2.906 6.517 2.341 1.00 0.00 N ATOM 102 CA VAL A 22 3.134 7.119 1.043 1.00 0.00 C ATOM 103 C VAL A 22 4.191 8.210 1.108 1.00 0.00 C ATOM 104 O VAL A 22 4.091 9.151 1.895 1.00 0.00 O ATOM 105 CB VAL A 22 1.849 7.701 0.414 1.00 0.00 C ATOM 106 CG1 VAL A 22 1.182 6.663 -0.458 1.00 0.00 C ATOM 107 CG2 VAL A 22 0.873 8.228 1.457 1.00 0.00 C ATOM 0 H VAL A 22 2.090 6.873 2.840 1.00 0.00 H new ATOM 0 HA VAL A 22 3.486 6.307 0.407 1.00 0.00 H new ATOM 0 HB VAL A 22 2.146 8.553 -0.197 1.00 0.00 H new ATOM 0 HG11 VAL A 22 0.277 7.083 -0.897 1.00 0.00 H new ATOM 0 HG12 VAL A 22 1.865 6.362 -1.253 1.00 0.00 H new ATOM 0 HG13 VAL A 22 0.922 5.793 0.146 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -0.012 8.625 0.960 1.00 0.00 H new ATOM 0 HG22 VAL A 22 0.581 7.417 2.124 1.00 0.00 H new ATOM 0 HG23 VAL A 22 1.350 9.019 2.035 1.00 0.00 H new ATOM 117 N LEU A 23 5.209 8.063 0.274 1.00 0.00 N ATOM 118 CA LEU A 23 6.301 9.014 0.222 1.00 0.00 C ATOM 119 C LEU A 23 5.901 10.312 -0.478 1.00 0.00 C ATOM 120 O LEU A 23 6.513 11.352 -0.244 1.00 0.00 O ATOM 121 CB LEU A 23 7.529 8.411 -0.474 1.00 0.00 C ATOM 122 CG LEU A 23 7.709 6.898 -0.312 1.00 0.00 C ATOM 123 CD1 LEU A 23 9.036 6.452 -0.906 1.00 0.00 C ATOM 124 CD2 LEU A 23 7.620 6.499 1.154 1.00 0.00 C ATOM 0 H LEU A 23 5.299 7.286 -0.380 1.00 0.00 H new ATOM 0 HA LEU A 23 6.555 9.250 1.255 1.00 0.00 H new ATOM 0 HB2 LEU A 23 7.469 8.639 -1.538 1.00 0.00 H new ATOM 0 HB3 LEU A 23 8.421 8.907 -0.091 1.00 0.00 H new ATOM 0 HG LEU A 23 6.904 6.399 -0.852 1.00 0.00 H new ATOM 0 HD11 LEU A 23 9.147 5.375 -0.782 1.00 0.00 H new ATOM 0 HD12 LEU A 23 9.061 6.699 -1.967 1.00 0.00 H new ATOM 0 HD13 LEU A 23 9.853 6.962 -0.395 1.00 0.00 H new ATOM 0 HD21 LEU A 23 7.750 5.421 1.246 1.00 0.00 H new ATOM 0 HD22 LEU A 23 8.401 7.009 1.718 1.00 0.00 H new ATOM 0 HD23 LEU A 23 6.644 6.781 1.549 1.00 0.00 H new ATOM 136 N GLN A 24 4.889 10.262 -1.346 1.00 0.00 N ATOM 137 CA GLN A 24 4.454 11.455 -2.050 1.00 0.00 C ATOM 138 C GLN A 24 2.930 11.480 -2.189 1.00 0.00 C ATOM 139 O GLN A 24 2.290 10.430 -2.224 1.00 0.00 O ATOM 140 CB GLN A 24 5.172 11.546 -3.410 1.00 0.00 C ATOM 141 CG GLN A 24 4.464 10.910 -4.606 1.00 0.00 C ATOM 142 CD GLN A 24 4.207 11.899 -5.728 1.00 0.00 C ATOM 143 OE1 GLN A 24 3.787 13.030 -5.490 1.00 0.00 O ATOM 144 NE2 GLN A 24 4.460 11.473 -6.961 1.00 0.00 N ATOM 0 H GLN A 24 4.365 9.417 -1.572 1.00 0.00 H new ATOM 0 HA GLN A 24 4.726 12.338 -1.472 1.00 0.00 H new ATOM 0 HB2 GLN A 24 5.341 12.599 -3.635 1.00 0.00 H new ATOM 0 HB3 GLN A 24 6.152 11.081 -3.309 1.00 0.00 H new ATOM 0 HG2 GLN A 24 5.069 10.086 -4.985 1.00 0.00 H new ATOM 0 HG3 GLN A 24 3.516 10.485 -4.278 1.00 0.00 H new ATOM 0 HE21 GLN A 24 4.808 10.526 -7.112 1.00 0.00 H new ATOM 0 HE22 GLN A 24 4.307 12.093 -7.756 1.00 0.00 H new ATOM 153 N ASP A 25 2.355 12.675 -2.280 1.00 0.00 N ATOM 154 CA ASP A 25 0.909 12.796 -2.430 1.00 0.00 C ATOM 155 C ASP A 25 0.497 12.285 -3.801 1.00 0.00 C ATOM 156 O ASP A 25 1.232 12.421 -4.778 1.00 0.00 O ATOM 157 CB ASP A 25 0.379 14.237 -2.255 1.00 0.00 C ATOM 158 CG ASP A 25 1.399 15.237 -1.731 1.00 0.00 C ATOM 159 OD1 ASP A 25 2.451 15.408 -2.381 1.00 0.00 O ATOM 160 OD2 ASP A 25 1.141 15.847 -0.672 1.00 0.00 O ATOM 0 H ASP A 25 2.859 13.561 -2.253 1.00 0.00 H new ATOM 0 HA ASP A 25 0.470 12.198 -1.631 1.00 0.00 H new ATOM 0 HB2 ASP A 25 0.006 14.590 -3.216 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -0.470 14.215 -1.572 1.00 0.00 H new ATOM 165 N PHE A 26 -0.682 11.707 -3.859 1.00 0.00 N ATOM 166 CA PHE A 26 -1.215 11.177 -5.103 1.00 0.00 C ATOM 167 C PHE A 26 -2.709 11.358 -5.177 1.00 0.00 C ATOM 168 O PHE A 26 -3.387 11.417 -4.163 1.00 0.00 O ATOM 169 CB PHE A 26 -0.890 9.700 -5.263 1.00 0.00 C ATOM 170 CG PHE A 26 -1.177 9.177 -6.643 1.00 0.00 C ATOM 171 CD1 PHE A 26 -0.350 9.497 -7.707 1.00 0.00 C ATOM 172 CD2 PHE A 26 -2.279 8.365 -6.876 1.00 0.00 C ATOM 173 CE1 PHE A 26 -0.613 9.019 -8.976 1.00 0.00 C ATOM 174 CE2 PHE A 26 -2.547 7.884 -8.143 1.00 0.00 C ATOM 175 CZ PHE A 26 -1.712 8.211 -9.194 1.00 0.00 C ATOM 0 H PHE A 26 -1.298 11.589 -3.054 1.00 0.00 H new ATOM 0 HA PHE A 26 -0.742 11.737 -5.910 1.00 0.00 H new ATOM 0 HB2 PHE A 26 0.163 9.539 -5.032 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -1.467 9.127 -4.537 1.00 0.00 H new ATOM 0 HD1 PHE A 26 0.511 10.128 -7.542 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -2.934 8.106 -6.057 1.00 0.00 H new ATOM 0 HE1 PHE A 26 0.040 9.277 -9.797 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -3.408 7.254 -8.312 1.00 0.00 H new ATOM 0 HZ PHE A 26 -1.918 7.835 -10.185 1.00 0.00 H new ATOM 185 N SER A 27 -3.218 11.433 -6.385 1.00 0.00 N ATOM 186 CA SER A 27 -4.623 11.574 -6.608 1.00 0.00 C ATOM 187 C SER A 27 -5.087 10.478 -7.556 1.00 0.00 C ATOM 188 O SER A 27 -4.407 10.156 -8.529 1.00 0.00 O ATOM 189 CB SER A 27 -4.898 12.936 -7.202 1.00 0.00 C ATOM 190 OG SER A 27 -3.795 13.402 -7.958 1.00 0.00 O ATOM 0 H SER A 27 -2.660 11.397 -7.238 1.00 0.00 H new ATOM 0 HA SER A 27 -5.166 11.484 -5.667 1.00 0.00 H new ATOM 0 HB2 SER A 27 -5.782 12.886 -7.838 1.00 0.00 H new ATOM 0 HB3 SER A 27 -5.120 13.645 -6.404 1.00 0.00 H new ATOM 0 HG SER A 27 -4.003 14.284 -8.331 1.00 0.00 H new ATOM 196 N ALA A 28 -6.225 9.890 -7.241 1.00 0.00 N ATOM 197 CA ALA A 28 -6.781 8.806 -8.024 1.00 0.00 C ATOM 198 C ALA A 28 -6.850 9.099 -9.516 1.00 0.00 C ATOM 199 O ALA A 28 -6.393 10.136 -9.995 1.00 0.00 O ATOM 200 CB ALA A 28 -8.162 8.464 -7.512 1.00 0.00 C ATOM 0 H ALA A 28 -6.790 10.152 -6.433 1.00 0.00 H new ATOM 0 HA ALA A 28 -6.102 7.962 -7.905 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -8.578 7.648 -8.103 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -8.098 8.159 -6.468 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -8.808 9.338 -7.596 1.00 0.00 H new ATOM 206 N ALA A 29 -7.444 8.151 -10.237 1.00 0.00 N ATOM 207 CA ALA A 29 -7.611 8.241 -11.684 1.00 0.00 C ATOM 208 C ALA A 29 -8.159 6.931 -12.238 1.00 0.00 C ATOM 209 O ALA A 29 -8.888 6.922 -13.229 1.00 0.00 O ATOM 210 CB ALA A 29 -6.292 8.587 -12.368 1.00 0.00 C ATOM 0 H ALA A 29 -7.824 7.296 -9.832 1.00 0.00 H new ATOM 0 HA ALA A 29 -8.324 9.040 -11.891 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -6.446 8.648 -13.445 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -5.931 9.547 -11.998 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -5.555 7.814 -12.150 1.00 0.00 H new ATOM 216 N HIS A 30 -7.798 5.820 -11.592 1.00 0.00 N ATOM 217 CA HIS A 30 -8.249 4.507 -12.025 1.00 0.00 C ATOM 218 C HIS A 30 -9.336 3.946 -11.105 1.00 0.00 C ATOM 219 O HIS A 30 -9.725 4.560 -10.107 1.00 0.00 O ATOM 220 CB HIS A 30 -7.072 3.533 -12.108 1.00 0.00 C ATOM 221 CG HIS A 30 -7.079 2.691 -13.347 1.00 0.00 C ATOM 222 ND1 HIS A 30 -6.677 1.372 -13.362 1.00 0.00 N ATOM 223 CD2 HIS A 30 -7.443 2.986 -14.617 1.00 0.00 C ATOM 224 CE1 HIS A 30 -6.793 0.892 -14.588 1.00 0.00 C ATOM 225 NE2 HIS A 30 -7.256 1.851 -15.367 1.00 0.00 N ATOM 0 H HIS A 30 -7.195 5.809 -10.769 1.00 0.00 H new ATOM 0 HA HIS A 30 -8.683 4.625 -13.018 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -6.140 4.097 -12.067 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -7.088 2.881 -11.235 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -7.812 3.936 -14.974 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -6.550 -0.113 -14.899 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -7.445 1.763 -16.366 1.00 0.00 H new ATOM 234 N SER A 31 -9.819 2.765 -11.466 1.00 0.00 N ATOM 235 CA SER A 31 -10.877 2.077 -10.724 1.00 0.00 C ATOM 236 C SER A 31 -10.626 2.072 -9.221 1.00 0.00 C ATOM 237 O SER A 31 -11.348 2.714 -8.459 1.00 0.00 O ATOM 238 CB SER A 31 -11.019 0.639 -11.228 1.00 0.00 C ATOM 239 OG SER A 31 -12.114 -0.012 -10.607 1.00 0.00 O ATOM 0 H SER A 31 -9.490 2.252 -12.284 1.00 0.00 H new ATOM 0 HA SER A 31 -11.802 2.627 -10.899 1.00 0.00 H new ATOM 0 HB2 SER A 31 -11.158 0.641 -12.309 1.00 0.00 H new ATOM 0 HB3 SER A 31 -10.101 0.087 -11.026 1.00 0.00 H new ATOM 0 HG SER A 31 -12.185 -0.929 -10.947 1.00 0.00 H new ATOM 245 N SER A 32 -9.610 1.333 -8.800 1.00 0.00 N ATOM 246 CA SER A 32 -9.282 1.236 -7.386 1.00 0.00 C ATOM 247 C SER A 32 -8.256 2.290 -6.975 1.00 0.00 C ATOM 248 O SER A 32 -7.321 1.991 -6.234 1.00 0.00 O ATOM 249 CB SER A 32 -8.757 -0.165 -7.064 1.00 0.00 C ATOM 250 OG SER A 32 -9.197 -1.109 -8.026 1.00 0.00 O ATOM 0 H SER A 32 -9.001 0.794 -9.415 1.00 0.00 H new ATOM 0 HA SER A 32 -10.194 1.419 -6.817 1.00 0.00 H new ATOM 0 HB2 SER A 32 -7.667 -0.151 -7.036 1.00 0.00 H new ATOM 0 HB3 SER A 32 -9.098 -0.465 -6.073 1.00 0.00 H new ATOM 0 HG SER A 32 -8.847 -1.995 -7.798 1.00 0.00 H new ATOM 256 N GLU A 33 -8.424 3.522 -7.458 1.00 0.00 N ATOM 257 CA GLU A 33 -7.509 4.591 -7.129 1.00 0.00 C ATOM 258 C GLU A 33 -8.136 5.583 -6.161 1.00 0.00 C ATOM 259 O GLU A 33 -9.351 5.777 -6.145 1.00 0.00 O ATOM 260 CB GLU A 33 -7.100 5.313 -8.398 1.00 0.00 C ATOM 261 CG GLU A 33 -5.921 4.673 -9.073 1.00 0.00 C ATOM 262 CD GLU A 33 -4.984 5.671 -9.728 1.00 0.00 C ATOM 263 OE1 GLU A 33 -5.235 6.889 -9.617 1.00 0.00 O ATOM 264 OE2 GLU A 33 -3.996 5.232 -10.354 1.00 0.00 O ATOM 0 H GLU A 33 -9.188 3.794 -8.077 1.00 0.00 H new ATOM 0 HA GLU A 33 -6.635 4.153 -6.646 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -7.943 5.332 -9.089 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -6.859 6.349 -8.160 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -5.364 4.091 -8.339 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -6.280 3.974 -9.828 1.00 0.00 H new ATOM 271 N LEU A 34 -7.288 6.221 -5.371 1.00 0.00 N ATOM 272 CA LEU A 34 -7.730 7.211 -4.411 1.00 0.00 C ATOM 273 C LEU A 34 -6.635 8.240 -4.166 1.00 0.00 C ATOM 274 O LEU A 34 -5.474 8.026 -4.516 1.00 0.00 O ATOM 275 CB LEU A 34 -8.149 6.561 -3.098 1.00 0.00 C ATOM 276 CG LEU A 34 -7.445 5.257 -2.725 1.00 0.00 C ATOM 277 CD1 LEU A 34 -6.170 5.538 -1.969 1.00 0.00 C ATOM 278 CD2 LEU A 34 -8.359 4.414 -1.870 1.00 0.00 C ATOM 0 H LEU A 34 -6.280 6.066 -5.379 1.00 0.00 H new ATOM 0 HA LEU A 34 -8.601 7.716 -4.829 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -7.984 7.279 -2.295 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -9.221 6.370 -3.140 1.00 0.00 H new ATOM 0 HG LEU A 34 -7.199 4.722 -3.642 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -5.684 4.597 -1.713 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -5.502 6.134 -2.591 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -6.402 6.087 -1.056 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -7.855 3.485 -1.605 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -8.614 4.960 -0.962 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -9.270 4.188 -2.425 1.00 0.00 H new ATOM 290 N SER A 35 -7.016 9.357 -3.570 1.00 0.00 N ATOM 291 CA SER A 35 -6.093 10.423 -3.280 1.00 0.00 C ATOM 292 C SER A 35 -5.428 10.213 -1.935 1.00 0.00 C ATOM 293 O SER A 35 -6.081 9.958 -0.923 1.00 0.00 O ATOM 294 CB SER A 35 -6.809 11.770 -3.305 1.00 0.00 C ATOM 295 OG SER A 35 -8.167 11.636 -2.925 1.00 0.00 O ATOM 0 H SER A 35 -7.975 9.543 -3.277 1.00 0.00 H new ATOM 0 HA SER A 35 -5.321 10.419 -4.050 1.00 0.00 H new ATOM 0 HB2 SER A 35 -6.307 12.464 -2.631 1.00 0.00 H new ATOM 0 HB3 SER A 35 -6.749 12.198 -4.306 1.00 0.00 H new ATOM 0 HG SER A 35 -8.601 12.514 -2.948 1.00 0.00 H new ATOM 301 N ILE A 36 -4.118 10.329 -1.950 1.00 0.00 N ATOM 302 CA ILE A 36 -3.310 10.166 -0.758 1.00 0.00 C ATOM 303 C ILE A 36 -2.327 11.320 -0.623 1.00 0.00 C ATOM 304 O ILE A 36 -2.121 12.092 -1.559 1.00 0.00 O ATOM 305 CB ILE A 36 -2.534 8.838 -0.782 1.00 0.00 C ATOM 306 CG1 ILE A 36 -1.692 8.752 -2.050 1.00 0.00 C ATOM 307 CG2 ILE A 36 -3.499 7.662 -0.696 1.00 0.00 C ATOM 308 CD1 ILE A 36 -0.291 9.296 -1.890 1.00 0.00 C ATOM 0 H ILE A 36 -3.580 10.540 -2.791 1.00 0.00 H new ATOM 0 HA ILE A 36 -3.986 10.158 0.097 1.00 0.00 H new ATOM 0 HB ILE A 36 -1.869 8.798 0.081 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -1.633 7.710 -2.366 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -2.195 9.299 -2.847 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -2.937 6.728 -0.714 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -4.068 7.725 0.232 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -4.183 7.690 -1.544 1.00 0.00 H new ATOM 0 HD11 ILE A 36 0.246 9.200 -2.834 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -0.339 10.347 -1.605 1.00 0.00 H new ATOM 0 HD13 ILE A 36 0.232 8.734 -1.116 1.00 0.00 H new ATOM 320 N GLN A 37 -1.736 11.433 0.551 1.00 0.00 N ATOM 321 CA GLN A 37 -0.788 12.482 0.845 1.00 0.00 C ATOM 322 C GLN A 37 0.497 11.917 1.437 1.00 0.00 C ATOM 323 O GLN A 37 0.496 10.860 2.057 1.00 0.00 O ATOM 324 CB GLN A 37 -1.419 13.475 1.811 1.00 0.00 C ATOM 325 CG GLN A 37 -2.114 14.639 1.122 1.00 0.00 C ATOM 326 CD GLN A 37 -3.540 14.839 1.597 1.00 0.00 C ATOM 327 OE1 GLN A 37 -4.472 14.227 1.073 1.00 0.00 O ATOM 328 NE2 GLN A 37 -3.718 15.699 2.592 1.00 0.00 N ATOM 0 H GLN A 37 -1.903 10.795 1.329 1.00 0.00 H new ATOM 0 HA GLN A 37 -0.530 12.987 -0.086 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -2.141 12.951 2.437 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -0.646 13.865 2.474 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -1.546 15.552 1.300 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -2.115 14.469 0.045 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -2.917 16.184 2.996 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -4.656 15.875 2.952 1.00 0.00 H new ATOM 337 N VAL A 38 1.587 12.638 1.243 1.00 0.00 N ATOM 338 CA VAL A 38 2.887 12.224 1.753 1.00 0.00 C ATOM 339 C VAL A 38 2.917 12.251 3.285 1.00 0.00 C ATOM 340 O VAL A 38 2.746 13.306 3.895 1.00 0.00 O ATOM 341 CB VAL A 38 4.000 13.153 1.217 1.00 0.00 C ATOM 342 CG1 VAL A 38 3.694 14.605 1.553 1.00 0.00 C ATOM 343 CG2 VAL A 38 5.369 12.753 1.757 1.00 0.00 C ATOM 0 H VAL A 38 1.599 13.521 0.732 1.00 0.00 H new ATOM 0 HA VAL A 38 3.060 11.204 1.411 1.00 0.00 H new ATOM 0 HB VAL A 38 4.028 13.046 0.133 1.00 0.00 H new ATOM 0 HG11 VAL A 38 4.489 15.243 1.167 1.00 0.00 H new ATOM 0 HG12 VAL A 38 2.746 14.892 1.098 1.00 0.00 H new ATOM 0 HG13 VAL A 38 3.628 14.722 2.635 1.00 0.00 H new ATOM 0 HG21 VAL A 38 6.128 13.427 1.360 1.00 0.00 H new ATOM 0 HG22 VAL A 38 5.363 12.814 2.845 1.00 0.00 H new ATOM 0 HG23 VAL A 38 5.596 11.731 1.452 1.00 0.00 H new ATOM 353 N GLY A 39 3.173 11.096 3.899 1.00 0.00 N ATOM 354 CA GLY A 39 3.262 11.039 5.350 1.00 0.00 C ATOM 355 C GLY A 39 2.231 10.149 6.007 1.00 0.00 C ATOM 356 O GLY A 39 2.448 9.664 7.118 1.00 0.00 O ATOM 0 H GLY A 39 3.319 10.206 3.422 1.00 0.00 H new ATOM 0 HA2 GLY A 39 4.256 10.688 5.627 1.00 0.00 H new ATOM 0 HA3 GLY A 39 3.158 12.049 5.748 1.00 0.00 H new ATOM 360 N GLN A 40 1.105 9.942 5.347 1.00 0.00 N ATOM 361 CA GLN A 40 0.052 9.123 5.903 1.00 0.00 C ATOM 362 C GLN A 40 0.388 7.642 5.831 1.00 0.00 C ATOM 363 O GLN A 40 1.324 7.233 5.144 1.00 0.00 O ATOM 364 CB GLN A 40 -1.255 9.408 5.191 1.00 0.00 C ATOM 365 CG GLN A 40 -1.301 8.875 3.787 1.00 0.00 C ATOM 366 CD GLN A 40 -2.585 9.223 3.061 1.00 0.00 C ATOM 367 OE1 GLN A 40 -3.069 10.352 3.138 1.00 0.00 O ATOM 368 NE2 GLN A 40 -3.145 8.251 2.350 1.00 0.00 N ATOM 0 H GLN A 40 0.900 10.331 4.427 1.00 0.00 H new ATOM 0 HA GLN A 40 -0.050 9.379 6.957 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -2.074 8.973 5.764 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -1.420 10.485 5.168 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -0.455 9.272 3.226 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -1.187 7.791 3.812 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -2.709 7.329 2.314 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -4.011 8.426 1.840 1.00 0.00 H new ATOM 377 N THR A 41 -0.401 6.844 6.534 1.00 0.00 N ATOM 378 CA THR A 41 -0.210 5.401 6.542 1.00 0.00 C ATOM 379 C THR A 41 -1.446 4.671 6.055 1.00 0.00 C ATOM 380 O THR A 41 -2.524 4.775 6.641 1.00 0.00 O ATOM 381 CB THR A 41 0.162 4.865 7.939 1.00 0.00 C ATOM 382 OG1 THR A 41 1.494 5.211 8.271 1.00 0.00 O ATOM 383 CG2 THR A 41 0.031 3.342 8.062 1.00 0.00 C ATOM 0 H THR A 41 -1.180 7.171 7.106 1.00 0.00 H new ATOM 0 HA THR A 41 0.619 5.210 5.861 1.00 0.00 H new ATOM 0 HB THR A 41 -0.549 5.329 8.623 1.00 0.00 H new ATOM 0 HG1 THR A 41 1.710 4.863 9.161 1.00 0.00 H new ATOM 0 HG21 THR A 41 0.308 3.033 9.070 1.00 0.00 H new ATOM 0 HG22 THR A 41 -1.000 3.048 7.863 1.00 0.00 H new ATOM 0 HG23 THR A 41 0.691 2.861 7.341 1.00 0.00 H new ATOM 391 N VAL A 42 -1.249 3.871 5.036 1.00 0.00 N ATOM 392 CA VAL A 42 -2.295 3.042 4.518 1.00 0.00 C ATOM 393 C VAL A 42 -1.685 1.691 4.172 1.00 0.00 C ATOM 394 O VAL A 42 -0.554 1.605 3.700 1.00 0.00 O ATOM 395 CB VAL A 42 -3.028 3.705 3.319 1.00 0.00 C ATOM 396 CG1 VAL A 42 -3.338 2.707 2.235 1.00 0.00 C ATOM 397 CG2 VAL A 42 -4.322 4.356 3.780 1.00 0.00 C ATOM 0 H VAL A 42 -0.358 3.780 4.547 1.00 0.00 H new ATOM 0 HA VAL A 42 -3.073 2.903 5.269 1.00 0.00 H new ATOM 0 HB VAL A 42 -2.358 4.462 2.912 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -3.850 3.209 1.414 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -2.410 2.267 1.869 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -3.978 1.921 2.636 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -4.822 4.815 2.927 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -4.973 3.600 4.219 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -4.100 5.120 4.525 1.00 0.00 H new ATOM 407 N GLU A 43 -2.432 0.649 4.451 1.00 0.00 N ATOM 408 CA GLU A 43 -1.967 -0.701 4.215 1.00 0.00 C ATOM 409 C GLU A 43 -2.063 -1.098 2.744 1.00 0.00 C ATOM 410 O GLU A 43 -3.088 -0.903 2.104 1.00 0.00 O ATOM 411 CB GLU A 43 -2.784 -1.677 5.058 1.00 0.00 C ATOM 412 CG GLU A 43 -4.256 -1.706 4.678 1.00 0.00 C ATOM 413 CD GLU A 43 -5.120 -2.372 5.732 1.00 0.00 C ATOM 414 OE1 GLU A 43 -4.722 -2.366 6.916 1.00 0.00 O ATOM 415 OE2 GLU A 43 -6.195 -2.897 5.374 1.00 0.00 O ATOM 0 H GLU A 43 -3.371 0.709 4.844 1.00 0.00 H new ATOM 0 HA GLU A 43 -0.915 -0.739 4.499 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -2.367 -2.678 4.950 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -2.692 -1.405 6.110 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -4.606 -0.686 4.519 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -4.372 -2.234 3.732 1.00 0.00 H new ATOM 422 N LEU A 44 -0.983 -1.666 2.218 1.00 0.00 N ATOM 423 CA LEU A 44 -0.949 -2.100 0.844 1.00 0.00 C ATOM 424 C LEU A 44 -1.729 -3.376 0.646 1.00 0.00 C ATOM 425 O LEU A 44 -1.790 -4.242 1.534 1.00 0.00 O ATOM 426 CB LEU A 44 0.470 -2.293 0.344 1.00 0.00 C ATOM 427 CG LEU A 44 1.383 -3.157 1.224 1.00 0.00 C ATOM 428 CD1 LEU A 44 1.503 -4.563 0.652 1.00 0.00 C ATOM 429 CD2 LEU A 44 2.759 -2.519 1.361 1.00 0.00 C ATOM 0 H LEU A 44 -0.119 -1.833 2.734 1.00 0.00 H new ATOM 0 HA LEU A 44 -1.416 -1.306 0.262 1.00 0.00 H new ATOM 0 HB2 LEU A 44 0.426 -2.741 -0.649 1.00 0.00 H new ATOM 0 HB3 LEU A 44 0.931 -1.312 0.231 1.00 0.00 H new ATOM 0 HG LEU A 44 0.936 -3.225 2.216 1.00 0.00 H new ATOM 0 HD11 LEU A 44 2.154 -5.161 1.290 1.00 0.00 H new ATOM 0 HD12 LEU A 44 0.516 -5.023 0.608 1.00 0.00 H new ATOM 0 HD13 LEU A 44 1.925 -4.513 -0.352 1.00 0.00 H new ATOM 0 HD21 LEU A 44 3.391 -3.148 1.989 1.00 0.00 H new ATOM 0 HD22 LEU A 44 3.213 -2.418 0.375 1.00 0.00 H new ATOM 0 HD23 LEU A 44 2.660 -1.534 1.817 1.00 0.00 H new ATOM 441 N LEU A 45 -2.315 -3.463 -0.539 1.00 0.00 N ATOM 442 CA LEU A 45 -3.123 -4.606 -0.938 1.00 0.00 C ATOM 443 C LEU A 45 -2.244 -5.808 -1.284 1.00 0.00 C ATOM 444 O LEU A 45 -2.450 -6.900 -0.761 1.00 0.00 O ATOM 445 CB LEU A 45 -4.011 -4.235 -2.132 1.00 0.00 C ATOM 446 CG LEU A 45 -4.676 -2.851 -2.061 1.00 0.00 C ATOM 447 CD1 LEU A 45 -5.166 -2.422 -3.437 1.00 0.00 C ATOM 448 CD2 LEU A 45 -5.833 -2.856 -1.080 1.00 0.00 C ATOM 0 H LEU A 45 -2.243 -2.739 -1.254 1.00 0.00 H new ATOM 0 HA LEU A 45 -3.758 -4.884 -0.096 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -3.408 -4.282 -3.039 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -4.792 -4.989 -2.229 1.00 0.00 H new ATOM 0 HG LEU A 45 -3.928 -2.138 -1.713 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -5.634 -1.440 -3.367 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -4.322 -2.373 -4.125 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -5.894 -3.145 -3.806 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -6.287 -1.866 -1.048 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -6.577 -3.586 -1.399 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -5.467 -3.120 -0.088 1.00 0.00 H new ATOM 460 N GLU A 46 -1.260 -5.605 -2.159 1.00 0.00 N ATOM 461 CA GLU A 46 -0.362 -6.668 -2.548 1.00 0.00 C ATOM 462 C GLU A 46 1.070 -6.148 -2.617 1.00 0.00 C ATOM 463 O GLU A 46 1.349 -5.001 -2.270 1.00 0.00 O ATOM 464 CB GLU A 46 -0.777 -7.290 -3.893 1.00 0.00 C ATOM 465 CG GLU A 46 -1.486 -6.341 -4.846 1.00 0.00 C ATOM 466 CD GLU A 46 -1.838 -6.997 -6.166 1.00 0.00 C ATOM 467 OE1 GLU A 46 -1.215 -8.026 -6.503 1.00 0.00 O ATOM 468 OE2 GLU A 46 -2.738 -6.483 -6.864 1.00 0.00 O ATOM 0 H GLU A 46 -1.072 -4.708 -2.608 1.00 0.00 H new ATOM 0 HA GLU A 46 -0.418 -7.451 -1.791 1.00 0.00 H new ATOM 0 HB2 GLU A 46 0.113 -7.679 -4.387 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -1.430 -8.140 -3.697 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -2.396 -5.971 -4.374 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -0.849 -5.476 -5.033 1.00 0.00 H new ATOM 577 N GLY A 53 8.372 -2.212 -8.493 1.00 0.00 N ATOM 578 CA GLY A 53 8.457 -0.781 -8.317 1.00 0.00 C ATOM 579 C GLY A 53 7.132 -0.141 -7.971 1.00 0.00 C ATOM 580 O GLY A 53 7.072 1.060 -7.748 1.00 0.00 O ATOM 0 HA2 GLY A 53 9.176 -0.561 -7.528 1.00 0.00 H new ATOM 0 HA3 GLY A 53 8.842 -0.332 -9.233 1.00 0.00 H new ATOM 584 N TRP A 54 6.070 -0.937 -7.963 1.00 0.00 N ATOM 585 CA TRP A 54 4.734 -0.461 -7.671 1.00 0.00 C ATOM 586 C TRP A 54 4.253 -0.861 -6.265 1.00 0.00 C ATOM 587 O TRP A 54 4.797 -1.775 -5.646 1.00 0.00 O ATOM 588 CB TRP A 54 3.769 -0.992 -8.734 1.00 0.00 C ATOM 589 CG TRP A 54 3.123 -2.312 -8.402 1.00 0.00 C ATOM 590 CD1 TRP A 54 3.699 -3.380 -7.783 1.00 0.00 C ATOM 591 CD2 TRP A 54 1.773 -2.673 -8.655 1.00 0.00 C ATOM 592 NE1 TRP A 54 2.778 -4.397 -7.643 1.00 0.00 N ATOM 593 CE2 TRP A 54 1.586 -3.982 -8.178 1.00 0.00 C ATOM 594 CE3 TRP A 54 0.709 -2.009 -9.246 1.00 0.00 C ATOM 595 CZ2 TRP A 54 0.363 -4.641 -8.279 1.00 0.00 C ATOM 596 CZ3 TRP A 54 -0.507 -2.657 -9.348 1.00 0.00 C ATOM 597 CH2 TRP A 54 -0.672 -3.963 -8.868 1.00 0.00 C ATOM 0 H TRP A 54 6.117 -1.937 -8.161 1.00 0.00 H new ATOM 0 HA TRP A 54 4.758 0.629 -7.691 1.00 0.00 H new ATOM 0 HB2 TRP A 54 2.986 -0.251 -8.895 1.00 0.00 H new ATOM 0 HB3 TRP A 54 4.309 -1.095 -9.675 1.00 0.00 H new ATOM 0 HD1 TRP A 54 4.726 -3.424 -7.451 1.00 0.00 H new ATOM 0 HE1 TRP A 54 2.954 -5.305 -7.214 1.00 0.00 H new ATOM 0 HE3 TRP A 54 0.829 -1.003 -9.620 1.00 0.00 H new ATOM 0 HZ2 TRP A 54 0.235 -5.647 -7.908 1.00 0.00 H new ATOM 0 HZ3 TRP A 54 -1.343 -2.149 -9.805 1.00 0.00 H new ATOM 0 HH2 TRP A 54 -1.634 -4.445 -8.964 1.00 0.00 H new ATOM 608 N CYS A 55 3.198 -0.188 -5.798 1.00 0.00 N ATOM 609 CA CYS A 55 2.604 -0.493 -4.497 1.00 0.00 C ATOM 610 C CYS A 55 1.154 -0.029 -4.435 1.00 0.00 C ATOM 611 O CYS A 55 0.724 0.844 -5.181 1.00 0.00 O ATOM 612 CB CYS A 55 3.398 0.114 -3.344 1.00 0.00 C ATOM 613 SG CYS A 55 3.909 -1.085 -2.091 1.00 0.00 S ATOM 0 H CYS A 55 2.739 0.571 -6.302 1.00 0.00 H new ATOM 0 HA CYS A 55 2.634 -1.577 -4.386 1.00 0.00 H new ATOM 0 HB2 CYS A 55 4.285 0.605 -3.746 1.00 0.00 H new ATOM 0 HB3 CYS A 55 2.794 0.887 -2.868 1.00 0.00 H new ATOM 0 HG CYS A 55 4.577 -0.477 -1.156 1.00 0.00 H new ATOM 619 N LEU A 56 0.401 -0.656 -3.562 1.00 0.00 N ATOM 620 CA LEU A 56 -1.008 -0.354 -3.403 1.00 0.00 C ATOM 621 C LEU A 56 -1.314 0.236 -2.033 1.00 0.00 C ATOM 622 O LEU A 56 -0.519 0.110 -1.104 1.00 0.00 O ATOM 623 CB LEU A 56 -1.801 -1.624 -3.615 1.00 0.00 C ATOM 624 CG LEU A 56 -2.042 -2.019 -5.078 1.00 0.00 C ATOM 625 CD1 LEU A 56 -0.828 -1.714 -5.956 1.00 0.00 C ATOM 626 CD2 LEU A 56 -2.376 -3.494 -5.154 1.00 0.00 C ATOM 0 H LEU A 56 0.744 -1.389 -2.941 1.00 0.00 H new ATOM 0 HA LEU A 56 -1.288 0.397 -4.142 1.00 0.00 H new ATOM 0 HB2 LEU A 56 -1.281 -2.443 -3.117 1.00 0.00 H new ATOM 0 HB3 LEU A 56 -2.767 -1.514 -3.123 1.00 0.00 H new ATOM 0 HG LEU A 56 -2.877 -1.428 -5.454 1.00 0.00 H new ATOM 0 HD11 LEU A 56 -1.039 -2.008 -6.984 1.00 0.00 H new ATOM 0 HD12 LEU A 56 -0.613 -0.646 -5.921 1.00 0.00 H new ATOM 0 HD13 LEU A 56 0.035 -2.270 -5.590 1.00 0.00 H new ATOM 0 HD21 LEU A 56 -2.547 -3.775 -6.193 1.00 0.00 H new ATOM 0 HD22 LEU A 56 -1.546 -4.076 -4.753 1.00 0.00 H new ATOM 0 HD23 LEU A 56 -3.275 -3.694 -4.571 1.00 0.00 H new ATOM 638 N VAL A 57 -2.461 0.905 -1.923 1.00 0.00 N ATOM 639 CA VAL A 57 -2.859 1.531 -0.669 1.00 0.00 C ATOM 640 C VAL A 57 -4.345 1.276 -0.349 1.00 0.00 C ATOM 641 O VAL A 57 -5.214 1.594 -1.147 1.00 0.00 O ATOM 642 CB VAL A 57 -2.595 3.064 -0.713 1.00 0.00 C ATOM 643 CG1 VAL A 57 -1.183 3.381 -0.232 1.00 0.00 C ATOM 644 CG2 VAL A 57 -2.826 3.635 -2.107 1.00 0.00 C ATOM 0 H VAL A 57 -3.127 1.026 -2.686 1.00 0.00 H new ATOM 0 HA VAL A 57 -2.256 1.080 0.119 1.00 0.00 H new ATOM 0 HB VAL A 57 -3.308 3.539 -0.039 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -1.019 4.458 -0.271 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -1.061 3.032 0.793 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -0.459 2.880 -0.875 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -2.632 4.708 -2.098 1.00 0.00 H new ATOM 0 HG22 VAL A 57 -2.153 3.151 -2.815 1.00 0.00 H new ATOM 0 HG23 VAL A 57 -3.858 3.456 -2.407 1.00 0.00 H new ATOM 816 N GLY A 68 -6.281 1.959 -3.384 1.00 0.00 N ATOM 817 CA GLY A 68 -5.474 2.854 -4.194 1.00 0.00 C ATOM 818 C GLY A 68 -4.312 2.167 -4.881 1.00 0.00 C ATOM 819 O GLY A 68 -3.969 1.029 -4.560 1.00 0.00 O ATOM 0 HA2 GLY A 68 -6.108 3.319 -4.949 1.00 0.00 H new ATOM 0 HA3 GLY A 68 -5.090 3.655 -3.563 1.00 0.00 H new ATOM 823 N LEU A 69 -3.708 2.872 -5.832 1.00 0.00 N ATOM 824 CA LEU A 69 -2.577 2.350 -6.581 1.00 0.00 C ATOM 825 C LEU A 69 -1.598 3.450 -6.969 1.00 0.00 C ATOM 826 O LEU A 69 -1.983 4.496 -7.492 1.00 0.00 O ATOM 827 CB LEU A 69 -3.059 1.616 -7.825 1.00 0.00 C ATOM 828 CG LEU A 69 -3.288 0.129 -7.612 1.00 0.00 C ATOM 829 CD1 LEU A 69 -4.676 -0.130 -7.037 1.00 0.00 C ATOM 830 CD2 LEU A 69 -3.081 -0.631 -8.911 1.00 0.00 C ATOM 0 H LEU A 69 -3.988 3.815 -6.102 1.00 0.00 H new ATOM 0 HA LEU A 69 -2.050 1.651 -5.932 1.00 0.00 H new ATOM 0 HB2 LEU A 69 -3.988 2.072 -8.167 1.00 0.00 H new ATOM 0 HB3 LEU A 69 -2.327 1.751 -8.621 1.00 0.00 H new ATOM 0 HG LEU A 69 -2.558 -0.232 -6.888 1.00 0.00 H new ATOM 0 HD11 LEU A 69 -4.816 -1.201 -6.893 1.00 0.00 H new ATOM 0 HD12 LEU A 69 -4.774 0.380 -6.079 1.00 0.00 H new ATOM 0 HD13 LEU A 69 -5.432 0.246 -7.727 1.00 0.00 H new ATOM 0 HD21 LEU A 69 -3.249 -1.695 -8.741 1.00 0.00 H new ATOM 0 HD22 LEU A 69 -3.784 -0.268 -9.661 1.00 0.00 H new ATOM 0 HD23 LEU A 69 -2.062 -0.477 -9.264 1.00 0.00 H new ATOM 842 N VAL A 70 -0.327 3.184 -6.715 1.00 0.00 N ATOM 843 CA VAL A 70 0.749 4.111 -7.031 1.00 0.00 C ATOM 844 C VAL A 70 2.052 3.338 -7.067 1.00 0.00 C ATOM 845 O VAL A 70 2.078 2.173 -6.680 1.00 0.00 O ATOM 846 CB VAL A 70 0.868 5.265 -6.003 1.00 0.00 C ATOM 847 CG1 VAL A 70 0.081 6.475 -6.475 1.00 0.00 C ATOM 848 CG2 VAL A 70 0.411 4.835 -4.610 1.00 0.00 C ATOM 0 H VAL A 70 -0.011 2.316 -6.282 1.00 0.00 H new ATOM 0 HA VAL A 70 0.527 4.565 -7.997 1.00 0.00 H new ATOM 0 HB VAL A 70 1.921 5.535 -5.930 1.00 0.00 H new ATOM 0 HG11 VAL A 70 0.174 7.277 -5.743 1.00 0.00 H new ATOM 0 HG12 VAL A 70 0.473 6.812 -7.435 1.00 0.00 H new ATOM 0 HG13 VAL A 70 -0.969 6.205 -6.586 1.00 0.00 H new ATOM 0 HG21 VAL A 70 0.510 5.673 -3.920 1.00 0.00 H new ATOM 0 HG22 VAL A 70 -0.632 4.520 -4.650 1.00 0.00 H new ATOM 0 HG23 VAL A 70 1.028 4.005 -4.265 1.00 0.00 H new ATOM 858 N PRO A 71 3.160 3.940 -7.510 1.00 0.00 N ATOM 859 CA PRO A 71 4.409 3.235 -7.539 1.00 0.00 C ATOM 860 C PRO A 71 5.124 3.317 -6.202 1.00 0.00 C ATOM 861 O PRO A 71 4.924 4.253 -5.429 1.00 0.00 O ATOM 862 CB PRO A 71 5.195 3.919 -8.640 1.00 0.00 C ATOM 863 CG PRO A 71 4.640 5.311 -8.717 1.00 0.00 C ATOM 864 CD PRO A 71 3.304 5.315 -7.996 1.00 0.00 C ATOM 0 HA PRO A 71 4.282 2.169 -7.726 1.00 0.00 H new ATOM 0 HB2 PRO A 71 6.261 3.933 -8.412 1.00 0.00 H new ATOM 0 HB3 PRO A 71 5.079 3.396 -9.589 1.00 0.00 H new ATOM 0 HG2 PRO A 71 5.326 6.022 -8.256 1.00 0.00 H new ATOM 0 HG3 PRO A 71 4.515 5.616 -9.756 1.00 0.00 H new ATOM 0 HD2 PRO A 71 3.296 6.032 -7.175 1.00 0.00 H new ATOM 0 HD3 PRO A 71 2.489 5.589 -8.666 1.00 0.00 H new ATOM 872 N SER A 72 5.951 2.322 -5.940 1.00 0.00 N ATOM 873 CA SER A 72 6.717 2.234 -4.702 1.00 0.00 C ATOM 874 C SER A 72 7.419 3.553 -4.383 1.00 0.00 C ATOM 875 O SER A 72 7.681 3.859 -3.222 1.00 0.00 O ATOM 876 CB SER A 72 7.746 1.107 -4.795 1.00 0.00 C ATOM 877 OG SER A 72 8.406 0.915 -3.555 1.00 0.00 O ATOM 0 H SER A 72 6.114 1.546 -6.581 1.00 0.00 H new ATOM 0 HA SER A 72 6.017 2.019 -3.894 1.00 0.00 H new ATOM 0 HB2 SER A 72 7.252 0.183 -5.094 1.00 0.00 H new ATOM 0 HB3 SER A 72 8.478 1.342 -5.568 1.00 0.00 H new ATOM 0 HG SER A 72 9.058 0.188 -3.640 1.00 0.00 H new ATOM 883 N SER A 73 7.708 4.340 -5.418 1.00 0.00 N ATOM 884 CA SER A 73 8.359 5.630 -5.233 1.00 0.00 C ATOM 885 C SER A 73 7.514 6.530 -4.334 1.00 0.00 C ATOM 886 O SER A 73 8.046 7.316 -3.551 1.00 0.00 O ATOM 887 CB SER A 73 8.592 6.309 -6.584 1.00 0.00 C ATOM 888 OG SER A 73 9.822 7.012 -6.597 1.00 0.00 O ATOM 0 H SER A 73 7.501 4.106 -6.389 1.00 0.00 H new ATOM 0 HA SER A 73 9.323 5.462 -4.754 1.00 0.00 H new ATOM 0 HB2 SER A 73 8.589 5.560 -7.376 1.00 0.00 H new ATOM 0 HB3 SER A 73 7.774 6.998 -6.794 1.00 0.00 H new ATOM 0 HG SER A 73 9.948 7.435 -7.472 1.00 0.00 H new ATOM 894 N THR A 74 6.192 6.402 -4.448 1.00 0.00 N ATOM 895 CA THR A 74 5.268 7.191 -3.647 1.00 0.00 C ATOM 896 C THR A 74 4.753 6.387 -2.458 1.00 0.00 C ATOM 897 O THR A 74 3.963 6.890 -1.664 1.00 0.00 O ATOM 898 CB THR A 74 4.094 7.644 -4.509 1.00 0.00 C ATOM 899 OG1 THR A 74 3.018 6.725 -4.451 1.00 0.00 O ATOM 900 CG2 THR A 74 4.465 7.816 -5.955 1.00 0.00 C ATOM 0 H THR A 74 5.739 5.754 -5.093 1.00 0.00 H new ATOM 0 HA THR A 74 5.801 8.063 -3.268 1.00 0.00 H new ATOM 0 HB THR A 74 3.796 8.608 -4.096 1.00 0.00 H new ATOM 0 HG1 THR A 74 2.172 7.204 -4.575 1.00 0.00 H new ATOM 0 HG21 THR A 74 3.590 8.139 -6.519 1.00 0.00 H new ATOM 0 HG22 THR A 74 5.251 8.566 -6.042 1.00 0.00 H new ATOM 0 HG23 THR A 74 4.824 6.867 -6.354 1.00 0.00 H new ATOM 908 N LEU A 75 5.197 5.142 -2.346 1.00 0.00 N ATOM 909 CA LEU A 75 4.798 4.269 -1.277 1.00 0.00 C ATOM 910 C LEU A 75 6.028 3.794 -0.519 1.00 0.00 C ATOM 911 O LEU A 75 7.155 4.175 -0.831 1.00 0.00 O ATOM 912 CB LEU A 75 4.034 3.077 -1.850 1.00 0.00 C ATOM 913 CG LEU A 75 2.719 3.439 -2.561 1.00 0.00 C ATOM 914 CD1 LEU A 75 2.766 3.051 -4.039 1.00 0.00 C ATOM 915 CD2 LEU A 75 1.527 2.779 -1.875 1.00 0.00 C ATOM 0 H LEU A 75 5.849 4.717 -3.005 1.00 0.00 H new ATOM 0 HA LEU A 75 4.147 4.807 -0.588 1.00 0.00 H new ATOM 0 HB2 LEU A 75 4.680 2.553 -2.555 1.00 0.00 H new ATOM 0 HB3 LEU A 75 3.814 2.381 -1.041 1.00 0.00 H new ATOM 0 HG LEU A 75 2.597 4.520 -2.497 1.00 0.00 H new ATOM 0 HD11 LEU A 75 1.823 3.319 -4.516 1.00 0.00 H new ATOM 0 HD12 LEU A 75 3.583 3.581 -4.528 1.00 0.00 H new ATOM 0 HD13 LEU A 75 2.925 1.976 -4.128 1.00 0.00 H new ATOM 0 HD21 LEU A 75 0.610 3.051 -2.397 1.00 0.00 H new ATOM 0 HD22 LEU A 75 1.649 1.696 -1.896 1.00 0.00 H new ATOM 0 HD23 LEU A 75 1.469 3.117 -0.840 1.00 0.00 H new