USER MOD reduce.3.24.130724 H: found=0, std=0, add=372, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 374 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 6 SER OG : rot 160:sc= -0.177 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 SER OG : rot -155:sc= -0.768 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 54:sc= 0.932 USER MOD Single : A 34 TYR OH : rot -41:sc= 0.252 USER MOD Single : A 41 ASN : amide:sc= -0.137 K(o=-0.14,f=-0.66) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 ASN : amide:sc= -1.15 K(o=-1.1,f=0.069!) USER MOD Single : A 57 THR OG1 : rot 21:sc= 0.363 USER MOD Single : A 58 ASN : amide:sc= -3.7! C(o=-3.7!,f=-2.1!) USER MOD Single : A 59 ASN : amide:sc= -1.96 K(o=-2,f=-4.1!) USER MOD Single : A 63 HIS : no HD1:sc= -1.79 X(o=-1.8,f=-1.8) USER MOD ----------------------------------------------------------------- ATOM 71 N GLY A 5 6.520 -0.169 9.352 1.00 0.00 N ATOM 72 CA GLY A 5 5.635 0.838 10.012 1.00 0.00 C ATOM 73 C GLY A 5 6.142 2.257 9.726 1.00 0.00 C ATOM 74 O GLY A 5 5.823 3.188 10.442 1.00 0.00 O ATOM 0 HA2 GLY A 5 4.613 0.729 9.648 1.00 0.00 H new ATOM 0 HA3 GLY A 5 5.611 0.662 11.087 1.00 0.00 H new ATOM 78 N SER A 6 6.925 2.431 8.687 1.00 0.00 N ATOM 79 CA SER A 6 7.445 3.791 8.357 1.00 0.00 C ATOM 80 C SER A 6 6.471 4.490 7.406 1.00 0.00 C ATOM 81 O SER A 6 5.644 3.856 6.779 1.00 0.00 O ATOM 82 CB SER A 6 8.813 3.665 7.685 1.00 0.00 C ATOM 83 OG SER A 6 9.167 4.912 7.103 1.00 0.00 O ATOM 0 H SER A 6 7.225 1.688 8.055 1.00 0.00 H new ATOM 0 HA SER A 6 7.543 4.375 9.272 1.00 0.00 H new ATOM 0 HB2 SER A 6 9.564 3.366 8.416 1.00 0.00 H new ATOM 0 HB3 SER A 6 8.785 2.889 6.920 1.00 0.00 H new ATOM 0 HG SER A 6 10.136 4.943 6.961 1.00 0.00 H new ATOM 89 N LYS A 7 6.566 5.790 7.294 1.00 0.00 N ATOM 90 CA LYS A 7 5.651 6.536 6.382 1.00 0.00 C ATOM 91 C LYS A 7 6.157 6.409 4.944 1.00 0.00 C ATOM 92 O LYS A 7 7.240 6.858 4.617 1.00 0.00 O ATOM 93 CB LYS A 7 5.618 8.012 6.783 1.00 0.00 C ATOM 94 CG LYS A 7 4.756 8.182 8.036 1.00 0.00 C ATOM 95 CD LYS A 7 4.047 9.537 7.987 1.00 0.00 C ATOM 96 CE LYS A 7 2.687 9.377 7.305 1.00 0.00 C ATOM 97 NZ LYS A 7 1.644 9.102 8.334 1.00 0.00 N ATOM 0 H LYS A 7 7.240 6.368 7.797 1.00 0.00 H new ATOM 0 HA LYS A 7 4.646 6.120 6.455 1.00 0.00 H new ATOM 0 HB2 LYS A 7 6.630 8.371 6.973 1.00 0.00 H new ATOM 0 HB3 LYS A 7 5.215 8.612 5.967 1.00 0.00 H new ATOM 0 HG2 LYS A 7 4.023 7.378 8.098 1.00 0.00 H new ATOM 0 HG3 LYS A 7 5.377 8.117 8.929 1.00 0.00 H new ATOM 0 HD2 LYS A 7 3.916 9.927 8.996 1.00 0.00 H new ATOM 0 HD3 LYS A 7 4.656 10.259 7.443 1.00 0.00 H new ATOM 0 HE2 LYS A 7 2.437 10.282 6.751 1.00 0.00 H new ATOM 0 HE3 LYS A 7 2.724 8.562 6.583 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 0.719 8.993 7.871 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 1.881 8.227 8.843 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 1.603 9.894 9.007 1.00 0.00 H new ATOM 111 N VAL A 8 5.380 5.797 4.083 1.00 0.00 N ATOM 112 CA VAL A 8 5.814 5.635 2.665 1.00 0.00 C ATOM 113 C VAL A 8 4.813 6.322 1.736 1.00 0.00 C ATOM 114 O VAL A 8 3.637 6.010 1.735 1.00 0.00 O ATOM 115 CB VAL A 8 5.910 4.144 2.316 1.00 0.00 C ATOM 116 CG1 VAL A 8 6.930 3.471 3.236 1.00 0.00 C ATOM 117 CG2 VAL A 8 4.544 3.467 2.494 1.00 0.00 C ATOM 0 H VAL A 8 4.465 5.404 4.303 1.00 0.00 H new ATOM 0 HA VAL A 8 6.794 6.094 2.537 1.00 0.00 H new ATOM 0 HB VAL A 8 6.224 4.044 1.277 1.00 0.00 H new ATOM 0 HG11 VAL A 8 6.999 2.412 2.989 1.00 0.00 H new ATOM 0 HG12 VAL A 8 7.905 3.939 3.102 1.00 0.00 H new ATOM 0 HG13 VAL A 8 6.613 3.582 4.273 1.00 0.00 H new ATOM 0 HG21 VAL A 8 4.627 2.410 2.243 1.00 0.00 H new ATOM 0 HG22 VAL A 8 4.219 3.570 3.529 1.00 0.00 H new ATOM 0 HG23 VAL A 8 3.815 3.940 1.836 1.00 0.00 H new ATOM 127 N LYS A 9 5.275 7.251 0.940 1.00 0.00 N ATOM 128 CA LYS A 9 4.362 7.958 0.001 1.00 0.00 C ATOM 129 C LYS A 9 4.118 7.064 -1.213 1.00 0.00 C ATOM 130 O LYS A 9 5.020 6.787 -1.979 1.00 0.00 O ATOM 131 CB LYS A 9 5.004 9.272 -0.451 1.00 0.00 C ATOM 132 CG LYS A 9 4.011 10.057 -1.311 1.00 0.00 C ATOM 133 CD LYS A 9 4.702 11.291 -1.903 1.00 0.00 C ATOM 134 CE LYS A 9 5.136 11.002 -3.345 1.00 0.00 C ATOM 135 NZ LYS A 9 4.868 12.199 -4.192 1.00 0.00 N ATOM 0 H LYS A 9 6.250 7.550 0.902 1.00 0.00 H new ATOM 0 HA LYS A 9 3.417 8.177 0.498 1.00 0.00 H new ATOM 0 HB2 LYS A 9 5.296 9.863 0.417 1.00 0.00 H new ATOM 0 HB3 LYS A 9 5.912 9.069 -1.019 1.00 0.00 H new ATOM 0 HG2 LYS A 9 3.628 9.424 -2.111 1.00 0.00 H new ATOM 0 HG3 LYS A 9 3.155 10.362 -0.709 1.00 0.00 H new ATOM 0 HD2 LYS A 9 4.024 12.144 -1.882 1.00 0.00 H new ATOM 0 HD3 LYS A 9 5.569 11.558 -1.299 1.00 0.00 H new ATOM 0 HE2 LYS A 9 6.197 10.752 -3.374 1.00 0.00 H new ATOM 0 HE3 LYS A 9 4.595 10.139 -3.733 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 5.162 12.005 -5.171 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 3.851 12.417 -4.173 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 5.404 13.011 -3.825 1.00 0.00 H new ATOM 149 N ILE A 10 2.906 6.606 -1.386 1.00 0.00 N ATOM 150 CA ILE A 10 2.590 5.721 -2.545 1.00 0.00 C ATOM 151 C ILE A 10 2.845 6.478 -3.851 1.00 0.00 C ATOM 152 O ILE A 10 2.418 7.606 -4.012 1.00 0.00 O ATOM 153 CB ILE A 10 1.115 5.302 -2.481 1.00 0.00 C ATOM 154 CG1 ILE A 10 0.764 4.728 -1.092 1.00 0.00 C ATOM 155 CG2 ILE A 10 0.844 4.243 -3.549 1.00 0.00 C ATOM 156 CD1 ILE A 10 1.759 3.634 -0.679 1.00 0.00 C ATOM 0 H ILE A 10 2.118 6.808 -0.771 1.00 0.00 H new ATOM 0 HA ILE A 10 3.224 4.835 -2.507 1.00 0.00 H new ATOM 0 HB ILE A 10 0.497 6.182 -2.658 1.00 0.00 H new ATOM 0 HG12 ILE A 10 0.771 5.528 -0.352 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -0.246 4.318 -1.109 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.203 3.943 -3.506 1.00 0.00 H new ATOM 0 HG22 ILE A 10 1.064 4.655 -4.534 1.00 0.00 H new ATOM 0 HG23 ILE A 10 1.478 3.375 -3.369 1.00 0.00 H new ATOM 0 HD11 ILE A 10 1.488 3.247 0.303 1.00 0.00 H new ATOM 0 HD12 ILE A 10 1.732 2.824 -1.408 1.00 0.00 H new ATOM 0 HD13 ILE A 10 2.764 4.053 -0.639 1.00 0.00 H new ATOM 168 N LEU A 11 3.538 5.867 -4.784 1.00 0.00 N ATOM 169 CA LEU A 11 3.818 6.561 -6.078 1.00 0.00 C ATOM 170 C LEU A 11 3.121 5.840 -7.243 1.00 0.00 C ATOM 171 O LEU A 11 3.303 6.202 -8.391 1.00 0.00 O ATOM 172 CB LEU A 11 5.333 6.590 -6.340 1.00 0.00 C ATOM 173 CG LEU A 11 5.948 7.907 -5.839 1.00 0.00 C ATOM 174 CD1 LEU A 11 5.278 9.106 -6.521 1.00 0.00 C ATOM 175 CD2 LEU A 11 5.765 8.012 -4.325 1.00 0.00 C ATOM 0 H LEU A 11 3.919 4.924 -4.704 1.00 0.00 H new ATOM 0 HA LEU A 11 3.435 7.579 -6.008 1.00 0.00 H new ATOM 0 HB2 LEU A 11 5.809 5.747 -5.839 1.00 0.00 H new ATOM 0 HB3 LEU A 11 5.524 6.477 -7.407 1.00 0.00 H new ATOM 0 HG LEU A 11 7.010 7.914 -6.083 1.00 0.00 H new ATOM 0 HD11 LEU A 11 5.726 10.030 -6.155 1.00 0.00 H new ATOM 0 HD12 LEU A 11 5.420 9.037 -7.600 1.00 0.00 H new ATOM 0 HD13 LEU A 11 4.212 9.105 -6.294 1.00 0.00 H new ATOM 0 HD21 LEU A 11 6.201 8.946 -3.970 1.00 0.00 H new ATOM 0 HD22 LEU A 11 4.702 7.993 -4.085 1.00 0.00 H new ATOM 0 HD23 LEU A 11 6.261 7.172 -3.839 1.00 0.00 H new ATOM 187 N ARG A 12 2.327 4.828 -6.971 1.00 0.00 N ATOM 188 CA ARG A 12 1.630 4.104 -8.076 1.00 0.00 C ATOM 189 C ARG A 12 0.687 5.068 -8.801 1.00 0.00 C ATOM 190 O ARG A 12 -0.166 5.685 -8.193 1.00 0.00 O ATOM 191 CB ARG A 12 0.824 2.943 -7.493 1.00 0.00 C ATOM 192 CG ARG A 12 0.707 1.827 -8.533 1.00 0.00 C ATOM 193 CD ARG A 12 -0.370 2.192 -9.556 1.00 0.00 C ATOM 194 NE ARG A 12 -0.639 1.019 -10.434 1.00 0.00 N ATOM 195 CZ ARG A 12 -0.441 1.108 -11.721 1.00 0.00 C ATOM 196 NH1 ARG A 12 0.673 1.612 -12.176 1.00 0.00 N ATOM 197 NH2 ARG A 12 -1.357 0.694 -12.553 1.00 0.00 N ATOM 0 H ARG A 12 2.134 4.476 -6.033 1.00 0.00 H new ATOM 0 HA ARG A 12 2.366 3.718 -8.781 1.00 0.00 H new ATOM 0 HB2 ARG A 12 1.309 2.566 -6.593 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -0.168 3.287 -7.200 1.00 0.00 H new ATOM 0 HG2 ARG A 12 1.664 1.681 -9.034 1.00 0.00 H new ATOM 0 HG3 ARG A 12 0.455 0.886 -8.045 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -1.284 2.495 -9.045 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -0.044 3.042 -10.156 1.00 0.00 H new ATOM 0 HE ARG A 12 -0.978 0.146 -10.029 1.00 0.00 H new ATOM 0 HH11 ARG A 12 1.389 1.936 -11.526 1.00 0.00 H new ATOM 0 HH12 ARG A 12 0.828 1.682 -13.182 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -2.228 0.301 -12.198 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -1.202 0.764 -13.559 1.00 0.00 H new ATOM 211 N LYS A 13 0.838 5.204 -10.095 1.00 0.00 N ATOM 212 CA LYS A 13 -0.043 6.132 -10.868 1.00 0.00 C ATOM 213 C LYS A 13 -1.507 5.708 -10.713 1.00 0.00 C ATOM 214 O LYS A 13 -2.272 6.344 -10.013 1.00 0.00 O ATOM 215 CB LYS A 13 0.346 6.088 -12.347 1.00 0.00 C ATOM 216 CG LYS A 13 1.649 6.862 -12.556 1.00 0.00 C ATOM 217 CD LYS A 13 2.835 5.901 -12.463 1.00 0.00 C ATOM 218 CE LYS A 13 4.060 6.535 -13.126 1.00 0.00 C ATOM 219 NZ LYS A 13 5.293 6.094 -12.415 1.00 0.00 N ATOM 0 H LYS A 13 1.536 4.710 -10.651 1.00 0.00 H new ATOM 0 HA LYS A 13 0.080 7.146 -10.487 1.00 0.00 H new ATOM 0 HB2 LYS A 13 0.469 5.055 -12.671 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -0.448 6.521 -12.956 1.00 0.00 H new ATOM 0 HG2 LYS A 13 1.641 7.353 -13.529 1.00 0.00 H new ATOM 0 HG3 LYS A 13 1.743 7.646 -11.805 1.00 0.00 H new ATOM 0 HD2 LYS A 13 3.051 5.673 -11.419 1.00 0.00 H new ATOM 0 HD3 LYS A 13 2.591 4.958 -12.952 1.00 0.00 H new ATOM 0 HE2 LYS A 13 4.109 6.246 -14.176 1.00 0.00 H new ATOM 0 HE3 LYS A 13 3.980 7.622 -13.098 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 6.126 6.524 -12.865 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 5.245 6.391 -11.420 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 5.370 5.058 -12.464 1.00 0.00 H new ATOM 233 N GLU A 14 -1.898 4.640 -11.361 1.00 0.00 N ATOM 234 CA GLU A 14 -3.311 4.171 -11.256 1.00 0.00 C ATOM 235 C GLU A 14 -3.516 3.476 -9.908 1.00 0.00 C ATOM 236 O GLU A 14 -3.397 2.271 -9.799 1.00 0.00 O ATOM 237 CB GLU A 14 -3.607 3.186 -12.388 1.00 0.00 C ATOM 238 CG GLU A 14 -4.111 3.951 -13.613 1.00 0.00 C ATOM 239 CD GLU A 14 -3.959 3.077 -14.859 1.00 0.00 C ATOM 240 OE1 GLU A 14 -2.851 2.643 -15.123 1.00 0.00 O ATOM 241 OE2 GLU A 14 -4.955 2.857 -15.528 1.00 0.00 O ATOM 0 H GLU A 14 -1.298 4.072 -11.959 1.00 0.00 H new ATOM 0 HA GLU A 14 -3.985 5.024 -11.333 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -2.707 2.626 -12.641 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -4.354 2.460 -12.067 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -5.156 4.229 -13.476 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -3.548 4.876 -13.734 1.00 0.00 H new ATOM 248 N SER A 15 -3.824 4.230 -8.882 1.00 0.00 N ATOM 249 CA SER A 15 -4.039 3.621 -7.538 1.00 0.00 C ATOM 250 C SER A 15 -5.104 4.416 -6.778 1.00 0.00 C ATOM 251 O SER A 15 -5.175 5.627 -6.873 1.00 0.00 O ATOM 252 CB SER A 15 -2.722 3.638 -6.755 1.00 0.00 C ATOM 253 OG SER A 15 -2.144 2.340 -6.785 1.00 0.00 O ATOM 0 H SER A 15 -3.936 5.243 -8.920 1.00 0.00 H new ATOM 0 HA SER A 15 -4.377 2.591 -7.654 1.00 0.00 H new ATOM 0 HB2 SER A 15 -2.036 4.365 -7.190 1.00 0.00 H new ATOM 0 HB3 SER A 15 -2.901 3.946 -5.725 1.00 0.00 H new ATOM 0 HG SER A 15 -1.558 2.225 -6.008 1.00 0.00 H new ATOM 259 N TYR A 16 -5.927 3.737 -6.022 1.00 0.00 N ATOM 260 CA TYR A 16 -6.996 4.432 -5.245 1.00 0.00 C ATOM 261 C TYR A 16 -6.369 5.324 -4.160 1.00 0.00 C ATOM 262 O TYR A 16 -7.043 6.155 -3.579 1.00 0.00 O ATOM 263 CB TYR A 16 -7.904 3.377 -4.593 1.00 0.00 C ATOM 264 CG TYR A 16 -9.022 4.039 -3.811 1.00 0.00 C ATOM 265 CD1 TYR A 16 -9.762 5.088 -4.377 1.00 0.00 C ATOM 266 CD2 TYR A 16 -9.319 3.597 -2.516 1.00 0.00 C ATOM 267 CE1 TYR A 16 -10.794 5.691 -3.647 1.00 0.00 C ATOM 268 CE2 TYR A 16 -10.351 4.201 -1.787 1.00 0.00 C ATOM 269 CZ TYR A 16 -11.088 5.247 -2.352 1.00 0.00 C ATOM 270 OH TYR A 16 -12.105 5.842 -1.634 1.00 0.00 O ATOM 0 H TYR A 16 -5.904 2.724 -5.909 1.00 0.00 H new ATOM 0 HA TYR A 16 -7.582 5.061 -5.915 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -8.326 2.729 -5.361 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -7.315 2.744 -3.929 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -9.536 5.431 -5.376 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -8.751 2.789 -2.079 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -11.363 6.499 -4.083 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -10.578 3.859 -0.788 1.00 0.00 H new ATOM 0 HH TYR A 16 -12.178 5.415 -0.755 1.00 0.00 H new ATOM 280 N TRP A 17 -5.096 5.162 -3.874 1.00 0.00 N ATOM 281 CA TRP A 17 -4.456 6.005 -2.820 1.00 0.00 C ATOM 282 C TRP A 17 -3.191 6.677 -3.370 1.00 0.00 C ATOM 283 O TRP A 17 -2.291 7.023 -2.627 1.00 0.00 O ATOM 284 CB TRP A 17 -4.102 5.122 -1.619 1.00 0.00 C ATOM 285 CG TRP A 17 -5.347 4.469 -1.093 1.00 0.00 C ATOM 286 CD1 TRP A 17 -6.548 5.081 -0.943 1.00 0.00 C ATOM 287 CD2 TRP A 17 -5.536 3.094 -0.647 1.00 0.00 C ATOM 288 NE1 TRP A 17 -7.457 4.169 -0.444 1.00 0.00 N ATOM 289 CE2 TRP A 17 -6.883 2.931 -0.242 1.00 0.00 C ATOM 290 CE3 TRP A 17 -4.681 1.981 -0.557 1.00 0.00 C ATOM 291 CZ2 TRP A 17 -7.362 1.709 0.235 1.00 0.00 C ATOM 292 CZ3 TRP A 17 -5.160 0.751 -0.076 1.00 0.00 C ATOM 293 CH2 TRP A 17 -6.498 0.616 0.319 1.00 0.00 C ATOM 0 H TRP A 17 -4.479 4.486 -4.324 1.00 0.00 H new ATOM 0 HA TRP A 17 -5.152 6.785 -2.509 1.00 0.00 H new ATOM 0 HB2 TRP A 17 -3.377 4.363 -1.913 1.00 0.00 H new ATOM 0 HB3 TRP A 17 -3.636 5.722 -0.838 1.00 0.00 H new ATOM 0 HD1 TRP A 17 -6.759 6.114 -1.176 1.00 0.00 H new ATOM 0 HE1 TRP A 17 -8.435 4.385 -0.248 1.00 0.00 H new ATOM 0 HE3 TRP A 17 -3.648 2.073 -0.860 1.00 0.00 H new ATOM 0 HZ2 TRP A 17 -8.394 1.610 0.537 1.00 0.00 H new ATOM 0 HZ3 TRP A 17 -4.493 -0.096 -0.010 1.00 0.00 H new ATOM 0 HH2 TRP A 17 -6.860 -0.332 0.688 1.00 0.00 H new ATOM 304 N TYR A 18 -3.124 6.879 -4.664 1.00 0.00 N ATOM 305 CA TYR A 18 -1.929 7.543 -5.265 1.00 0.00 C ATOM 306 C TYR A 18 -1.895 9.007 -4.810 1.00 0.00 C ATOM 307 O TYR A 18 -2.864 9.729 -4.943 1.00 0.00 O ATOM 308 CB TYR A 18 -2.028 7.464 -6.799 1.00 0.00 C ATOM 309 CG TYR A 18 -0.900 8.240 -7.459 1.00 0.00 C ATOM 310 CD1 TYR A 18 0.422 8.091 -7.019 1.00 0.00 C ATOM 311 CD2 TYR A 18 -1.188 9.113 -8.517 1.00 0.00 C ATOM 312 CE1 TYR A 18 1.452 8.814 -7.636 1.00 0.00 C ATOM 313 CE2 TYR A 18 -0.158 9.834 -9.133 1.00 0.00 C ATOM 314 CZ TYR A 18 1.161 9.684 -8.693 1.00 0.00 C ATOM 315 OH TYR A 18 2.176 10.395 -9.300 1.00 0.00 O ATOM 0 H TYR A 18 -3.849 6.611 -5.330 1.00 0.00 H new ATOM 0 HA TYR A 18 -1.015 7.045 -4.942 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -1.991 6.422 -7.116 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -2.988 7.863 -7.126 1.00 0.00 H new ATOM 0 HD1 TYR A 18 0.647 7.419 -6.204 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -2.206 9.230 -8.858 1.00 0.00 H new ATOM 0 HE1 TYR A 18 2.471 8.700 -7.296 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -0.382 10.506 -9.948 1.00 0.00 H new ATOM 0 HH TYR A 18 1.803 10.951 -10.016 1.00 0.00 H new ATOM 325 N GLY A 19 -0.782 9.445 -4.277 1.00 0.00 N ATOM 326 CA GLY A 19 -0.676 10.861 -3.814 1.00 0.00 C ATOM 327 C GLY A 19 -0.786 10.940 -2.284 1.00 0.00 C ATOM 328 O GLY A 19 -0.626 12.001 -1.709 1.00 0.00 O ATOM 0 H GLY A 19 0.058 8.882 -4.143 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.275 11.285 -4.138 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -1.464 11.459 -4.272 1.00 0.00 H new ATOM 332 N ASP A 20 -1.057 9.840 -1.617 1.00 0.00 N ATOM 333 CA ASP A 20 -1.173 9.879 -0.128 1.00 0.00 C ATOM 334 C ASP A 20 -0.093 8.989 0.488 1.00 0.00 C ATOM 335 O ASP A 20 0.634 8.313 -0.211 1.00 0.00 O ATOM 336 CB ASP A 20 -2.554 9.369 0.292 1.00 0.00 C ATOM 337 CG ASP A 20 -3.029 10.137 1.526 1.00 0.00 C ATOM 338 OD1 ASP A 20 -3.313 11.316 1.393 1.00 0.00 O ATOM 339 OD2 ASP A 20 -3.100 9.535 2.585 1.00 0.00 O ATOM 0 H ASP A 20 -1.202 8.923 -2.040 1.00 0.00 H new ATOM 0 HA ASP A 20 -1.044 10.904 0.220 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -3.264 9.497 -0.525 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -2.508 8.302 0.510 1.00 0.00 H new ATOM 344 N VAL A 21 0.012 8.986 1.793 1.00 0.00 N ATOM 345 CA VAL A 21 1.041 8.140 2.464 1.00 0.00 C ATOM 346 C VAL A 21 0.348 6.972 3.172 1.00 0.00 C ATOM 347 O VAL A 21 -0.846 6.999 3.404 1.00 0.00 O ATOM 348 CB VAL A 21 1.813 8.986 3.484 1.00 0.00 C ATOM 349 CG1 VAL A 21 2.907 8.140 4.142 1.00 0.00 C ATOM 350 CG2 VAL A 21 2.461 10.173 2.769 1.00 0.00 C ATOM 0 H VAL A 21 -0.573 9.535 2.423 1.00 0.00 H new ATOM 0 HA VAL A 21 1.740 7.751 1.723 1.00 0.00 H new ATOM 0 HB VAL A 21 1.123 9.343 4.248 1.00 0.00 H new ATOM 0 HG11 VAL A 21 3.451 8.747 4.865 1.00 0.00 H new ATOM 0 HG12 VAL A 21 2.453 7.290 4.651 1.00 0.00 H new ATOM 0 HG13 VAL A 21 3.597 7.780 3.379 1.00 0.00 H new ATOM 0 HG21 VAL A 21 3.011 10.777 3.491 1.00 0.00 H new ATOM 0 HG22 VAL A 21 3.147 9.807 2.005 1.00 0.00 H new ATOM 0 HG23 VAL A 21 1.688 10.782 2.301 1.00 0.00 H new ATOM 360 N GLY A 22 1.089 5.949 3.510 1.00 0.00 N ATOM 361 CA GLY A 22 0.482 4.772 4.195 1.00 0.00 C ATOM 362 C GLY A 22 1.462 4.214 5.229 1.00 0.00 C ATOM 363 O GLY A 22 2.662 4.384 5.112 1.00 0.00 O ATOM 0 H GLY A 22 2.092 5.879 3.340 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -0.449 5.063 4.682 1.00 0.00 H new ATOM 0 HA3 GLY A 22 0.233 4.003 3.464 1.00 0.00 H new ATOM 367 N THR A 23 0.961 3.545 6.240 1.00 0.00 N ATOM 368 CA THR A 23 1.862 2.971 7.284 1.00 0.00 C ATOM 369 C THR A 23 2.309 1.572 6.851 1.00 0.00 C ATOM 370 O THR A 23 1.521 0.649 6.794 1.00 0.00 O ATOM 371 CB THR A 23 1.120 2.886 8.620 1.00 0.00 C ATOM 372 OG1 THR A 23 0.610 4.168 8.958 1.00 0.00 O ATOM 373 CG2 THR A 23 2.087 2.416 9.708 1.00 0.00 C ATOM 0 H THR A 23 -0.034 3.373 6.386 1.00 0.00 H new ATOM 0 HA THR A 23 2.735 3.613 7.403 1.00 0.00 H new ATOM 0 HB THR A 23 0.295 2.178 8.537 1.00 0.00 H new ATOM 0 HG1 THR A 23 0.133 4.115 9.812 1.00 0.00 H new ATOM 0 HG21 THR A 23 1.561 2.355 10.661 1.00 0.00 H new ATOM 0 HG22 THR A 23 2.479 1.433 9.446 1.00 0.00 H new ATOM 0 HG23 THR A 23 2.911 3.125 9.793 1.00 0.00 H new ATOM 381 N VAL A 24 3.572 1.412 6.544 1.00 0.00 N ATOM 382 CA VAL A 24 4.091 0.076 6.100 1.00 0.00 C ATOM 383 C VAL A 24 3.677 -1.017 7.097 1.00 0.00 C ATOM 384 O VAL A 24 3.939 -0.922 8.281 1.00 0.00 O ATOM 385 CB VAL A 24 5.621 0.130 6.003 1.00 0.00 C ATOM 386 CG1 VAL A 24 6.158 -1.208 5.480 1.00 0.00 C ATOM 387 CG2 VAL A 24 6.035 1.252 5.041 1.00 0.00 C ATOM 0 H VAL A 24 4.272 2.153 6.581 1.00 0.00 H new ATOM 0 HA VAL A 24 3.668 -0.161 5.124 1.00 0.00 H new ATOM 0 HB VAL A 24 6.034 0.323 6.993 1.00 0.00 H new ATOM 0 HG11 VAL A 24 7.245 -1.163 5.414 1.00 0.00 H new ATOM 0 HG12 VAL A 24 5.869 -2.008 6.162 1.00 0.00 H new ATOM 0 HG13 VAL A 24 5.742 -1.406 4.492 1.00 0.00 H new ATOM 0 HG21 VAL A 24 7.122 1.290 4.973 1.00 0.00 H new ATOM 0 HG22 VAL A 24 5.616 1.058 4.054 1.00 0.00 H new ATOM 0 HG23 VAL A 24 5.661 2.206 5.413 1.00 0.00 H new ATOM 397 N ALA A 25 3.034 -2.051 6.615 1.00 0.00 N ATOM 398 CA ALA A 25 2.599 -3.155 7.515 1.00 0.00 C ATOM 399 C ALA A 25 3.649 -4.268 7.500 1.00 0.00 C ATOM 400 O ALA A 25 4.088 -4.733 8.535 1.00 0.00 O ATOM 401 CB ALA A 25 1.260 -3.713 7.029 1.00 0.00 C ATOM 0 H ALA A 25 2.792 -2.176 5.632 1.00 0.00 H new ATOM 0 HA ALA A 25 2.487 -2.773 8.530 1.00 0.00 H new ATOM 0 HB1 ALA A 25 0.942 -4.521 7.688 1.00 0.00 H new ATOM 0 HB2 ALA A 25 0.511 -2.921 7.038 1.00 0.00 H new ATOM 0 HB3 ALA A 25 1.372 -4.095 6.014 1.00 0.00 H new ATOM 407 N SER A 26 4.053 -4.699 6.330 1.00 0.00 N ATOM 408 CA SER A 26 5.073 -5.784 6.239 1.00 0.00 C ATOM 409 C SER A 26 5.429 -6.035 4.770 1.00 0.00 C ATOM 410 O SER A 26 4.848 -5.457 3.869 1.00 0.00 O ATOM 411 CB SER A 26 4.503 -7.062 6.855 1.00 0.00 C ATOM 412 OG SER A 26 5.033 -7.230 8.164 1.00 0.00 O ATOM 0 H SER A 26 3.719 -4.344 5.434 1.00 0.00 H new ATOM 0 HA SER A 26 5.972 -5.487 6.779 1.00 0.00 H new ATOM 0 HB2 SER A 26 3.415 -7.006 6.895 1.00 0.00 H new ATOM 0 HB3 SER A 26 4.755 -7.922 6.235 1.00 0.00 H new ATOM 0 HG SER A 26 4.870 -6.419 8.690 1.00 0.00 H new ATOM 418 N ILE A 27 6.381 -6.901 4.530 1.00 0.00 N ATOM 419 CA ILE A 27 6.788 -7.212 3.130 1.00 0.00 C ATOM 420 C ILE A 27 6.412 -8.674 2.838 1.00 0.00 C ATOM 421 O ILE A 27 6.141 -9.443 3.741 1.00 0.00 O ATOM 422 CB ILE A 27 8.313 -6.981 2.975 1.00 0.00 C ATOM 423 CG1 ILE A 27 8.592 -5.476 2.890 1.00 0.00 C ATOM 424 CG2 ILE A 27 8.849 -7.641 1.693 1.00 0.00 C ATOM 425 CD1 ILE A 27 8.203 -4.797 4.203 1.00 0.00 C ATOM 0 H ILE A 27 6.896 -7.408 5.250 1.00 0.00 H new ATOM 0 HA ILE A 27 6.277 -6.562 2.419 1.00 0.00 H new ATOM 0 HB ILE A 27 8.809 -7.423 3.839 1.00 0.00 H new ATOM 0 HG12 ILE A 27 9.648 -5.305 2.682 1.00 0.00 H new ATOM 0 HG13 ILE A 27 8.029 -5.040 2.065 1.00 0.00 H new ATOM 0 HG21 ILE A 27 9.921 -7.462 1.612 1.00 0.00 H new ATOM 0 HG22 ILE A 27 8.663 -8.714 1.731 1.00 0.00 H new ATOM 0 HG23 ILE A 27 8.344 -7.215 0.826 1.00 0.00 H new ATOM 0 HD11 ILE A 27 8.405 -3.728 4.134 1.00 0.00 H new ATOM 0 HD12 ILE A 27 7.141 -4.954 4.393 1.00 0.00 H new ATOM 0 HD13 ILE A 27 8.785 -5.224 5.020 1.00 0.00 H new ATOM 527 N TYR A 34 4.614 -6.523 -6.881 1.00 0.00 N ATOM 528 CA TYR A 34 4.284 -5.727 -5.661 1.00 0.00 C ATOM 529 C TYR A 34 4.187 -6.673 -4.445 1.00 0.00 C ATOM 530 O TYR A 34 3.098 -7.033 -4.039 1.00 0.00 O ATOM 531 CB TYR A 34 2.941 -5.013 -5.865 1.00 0.00 C ATOM 532 CG TYR A 34 2.952 -4.231 -7.162 1.00 0.00 C ATOM 533 CD1 TYR A 34 4.029 -3.392 -7.479 1.00 0.00 C ATOM 534 CD2 TYR A 34 1.873 -4.341 -8.047 1.00 0.00 C ATOM 535 CE1 TYR A 34 4.027 -2.668 -8.677 1.00 0.00 C ATOM 536 CE2 TYR A 34 1.869 -3.616 -9.244 1.00 0.00 C ATOM 537 CZ TYR A 34 2.947 -2.780 -9.559 1.00 0.00 C ATOM 538 OH TYR A 34 2.943 -2.066 -10.741 1.00 0.00 O ATOM 0 HA TYR A 34 5.064 -4.987 -5.485 1.00 0.00 H new ATOM 0 HB2 TYR A 34 2.132 -5.743 -5.880 1.00 0.00 H new ATOM 0 HB3 TYR A 34 2.748 -4.341 -5.029 1.00 0.00 H new ATOM 0 HD1 TYR A 34 4.862 -3.304 -6.798 1.00 0.00 H new ATOM 0 HD2 TYR A 34 1.042 -4.987 -7.805 1.00 0.00 H new ATOM 0 HE1 TYR A 34 4.859 -2.023 -8.920 1.00 0.00 H new ATOM 0 HE2 TYR A 34 1.035 -3.701 -9.924 1.00 0.00 H new ATOM 0 HH TYR A 34 3.286 -1.162 -10.579 1.00 0.00 H new ATOM 548 N PRO A 35 5.326 -7.070 -3.898 1.00 0.00 N ATOM 549 CA PRO A 35 5.362 -7.989 -2.743 1.00 0.00 C ATOM 550 C PRO A 35 5.138 -7.251 -1.414 1.00 0.00 C ATOM 551 O PRO A 35 4.866 -7.872 -0.403 1.00 0.00 O ATOM 552 CB PRO A 35 6.781 -8.562 -2.787 1.00 0.00 C ATOM 553 CG PRO A 35 7.644 -7.543 -3.567 1.00 0.00 C ATOM 554 CD PRO A 35 6.673 -6.662 -4.372 1.00 0.00 C ATOM 0 HA PRO A 35 4.578 -8.744 -2.799 1.00 0.00 H new ATOM 0 HB2 PRO A 35 7.171 -8.709 -1.780 1.00 0.00 H new ATOM 0 HB3 PRO A 35 6.791 -9.535 -3.278 1.00 0.00 H new ATOM 0 HG2 PRO A 35 8.239 -6.937 -2.884 1.00 0.00 H new ATOM 0 HG3 PRO A 35 8.342 -8.055 -4.230 1.00 0.00 H new ATOM 0 HD2 PRO A 35 6.854 -5.603 -4.191 1.00 0.00 H new ATOM 0 HD3 PRO A 35 6.784 -6.825 -5.444 1.00 0.00 H new ATOM 562 N VAL A 36 5.265 -5.945 -1.393 1.00 0.00 N ATOM 563 CA VAL A 36 5.076 -5.196 -0.109 1.00 0.00 C ATOM 564 C VAL A 36 3.597 -4.855 0.082 1.00 0.00 C ATOM 565 O VAL A 36 2.815 -4.915 -0.845 1.00 0.00 O ATOM 566 CB VAL A 36 5.892 -3.896 -0.142 1.00 0.00 C ATOM 567 CG1 VAL A 36 5.936 -3.286 1.259 1.00 0.00 C ATOM 568 CG2 VAL A 36 7.324 -4.186 -0.609 1.00 0.00 C ATOM 0 H VAL A 36 5.490 -5.368 -2.204 1.00 0.00 H new ATOM 0 HA VAL A 36 5.415 -5.821 0.717 1.00 0.00 H new ATOM 0 HB VAL A 36 5.421 -3.199 -0.835 1.00 0.00 H new ATOM 0 HG11 VAL A 36 6.515 -2.363 1.236 1.00 0.00 H new ATOM 0 HG12 VAL A 36 4.921 -3.069 1.594 1.00 0.00 H new ATOM 0 HG13 VAL A 36 6.403 -3.990 1.948 1.00 0.00 H new ATOM 0 HG21 VAL A 36 7.895 -3.258 -0.629 1.00 0.00 H new ATOM 0 HG22 VAL A 36 7.796 -4.888 0.079 1.00 0.00 H new ATOM 0 HG23 VAL A 36 7.300 -4.619 -1.609 1.00 0.00 H new ATOM 578 N ILE A 37 3.212 -4.484 1.279 1.00 0.00 N ATOM 579 CA ILE A 37 1.788 -4.115 1.528 1.00 0.00 C ATOM 580 C ILE A 37 1.758 -2.905 2.481 1.00 0.00 C ATOM 581 O ILE A 37 2.177 -2.983 3.622 1.00 0.00 O ATOM 582 CB ILE A 37 1.009 -5.354 2.074 1.00 0.00 C ATOM 583 CG1 ILE A 37 -0.355 -5.429 1.383 1.00 0.00 C ATOM 584 CG2 ILE A 37 0.786 -5.306 3.597 1.00 0.00 C ATOM 585 CD1 ILE A 37 -0.187 -6.020 -0.017 1.00 0.00 C ATOM 0 H ILE A 37 3.824 -4.422 2.093 1.00 0.00 H new ATOM 0 HA ILE A 37 1.286 -3.822 0.606 1.00 0.00 H new ATOM 0 HB ILE A 37 1.618 -6.233 1.861 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -1.038 -6.044 1.969 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -0.797 -4.435 1.319 1.00 0.00 H new ATOM 0 HG21 ILE A 37 0.240 -6.195 3.913 1.00 0.00 H new ATOM 0 HG22 ILE A 37 1.750 -5.273 4.105 1.00 0.00 H new ATOM 0 HG23 ILE A 37 0.210 -4.416 3.853 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -1.158 -6.073 -0.508 1.00 0.00 H new ATOM 0 HD12 ILE A 37 0.481 -5.387 -0.601 1.00 0.00 H new ATOM 0 HD13 ILE A 37 0.236 -7.022 0.059 1.00 0.00 H new ATOM 597 N VAL A 38 1.282 -1.785 2.005 1.00 0.00 N ATOM 598 CA VAL A 38 1.231 -0.563 2.855 1.00 0.00 C ATOM 599 C VAL A 38 -0.123 -0.499 3.568 1.00 0.00 C ATOM 600 O VAL A 38 -1.052 -1.190 3.206 1.00 0.00 O ATOM 601 CB VAL A 38 1.416 0.671 1.967 1.00 0.00 C ATOM 602 CG1 VAL A 38 1.493 1.925 2.837 1.00 0.00 C ATOM 603 CG2 VAL A 38 2.712 0.531 1.166 1.00 0.00 C ATOM 0 H VAL A 38 0.924 -1.665 1.057 1.00 0.00 H new ATOM 0 HA VAL A 38 2.025 -0.592 3.601 1.00 0.00 H new ATOM 0 HB VAL A 38 0.570 0.755 1.285 1.00 0.00 H new ATOM 0 HG11 VAL A 38 1.625 2.801 2.202 1.00 0.00 H new ATOM 0 HG12 VAL A 38 0.571 2.027 3.410 1.00 0.00 H new ATOM 0 HG13 VAL A 38 2.338 1.842 3.521 1.00 0.00 H new ATOM 0 HG21 VAL A 38 2.845 1.409 0.533 1.00 0.00 H new ATOM 0 HG22 VAL A 38 3.556 0.446 1.851 1.00 0.00 H new ATOM 0 HG23 VAL A 38 2.660 -0.361 0.542 1.00 0.00 H new ATOM 613 N ARG A 39 -0.232 0.321 4.580 1.00 0.00 N ATOM 614 CA ARG A 39 -1.516 0.437 5.333 1.00 0.00 C ATOM 615 C ARG A 39 -2.208 1.751 4.957 1.00 0.00 C ATOM 616 O ARG A 39 -1.562 2.754 4.717 1.00 0.00 O ATOM 617 CB ARG A 39 -1.211 0.426 6.834 1.00 0.00 C ATOM 618 CG ARG A 39 -2.509 0.500 7.639 1.00 0.00 C ATOM 619 CD ARG A 39 -2.213 0.182 9.104 1.00 0.00 C ATOM 620 NE ARG A 39 -3.438 -0.364 9.753 1.00 0.00 N ATOM 621 CZ ARG A 39 -3.501 -1.629 10.067 1.00 0.00 C ATOM 622 NH1 ARG A 39 -2.953 -2.056 11.172 1.00 0.00 N ATOM 623 NH2 ARG A 39 -4.112 -2.468 9.275 1.00 0.00 N ATOM 0 H ARG A 39 0.520 0.920 4.920 1.00 0.00 H new ATOM 0 HA ARG A 39 -2.172 -0.397 5.085 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -0.665 -0.480 7.094 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -0.569 1.269 7.088 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -2.948 1.494 7.552 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -3.238 -0.206 7.242 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -1.400 -0.540 9.173 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -1.884 1.082 9.623 1.00 0.00 H new ATOM 0 HE ARG A 39 -4.227 0.251 9.952 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -2.475 -1.401 11.791 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -3.003 -3.045 11.417 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -4.540 -2.135 8.411 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -4.161 -3.457 9.520 1.00 0.00 H new ATOM 637 N PHE A 40 -3.517 1.748 4.907 1.00 0.00 N ATOM 638 CA PHE A 40 -4.259 2.992 4.547 1.00 0.00 C ATOM 639 C PHE A 40 -5.530 3.099 5.392 1.00 0.00 C ATOM 640 O PHE A 40 -6.244 2.131 5.578 1.00 0.00 O ATOM 641 CB PHE A 40 -4.649 2.946 3.069 1.00 0.00 C ATOM 642 CG PHE A 40 -3.411 2.772 2.223 1.00 0.00 C ATOM 643 CD1 PHE A 40 -2.692 3.895 1.798 1.00 0.00 C ATOM 644 CD2 PHE A 40 -2.986 1.489 1.861 1.00 0.00 C ATOM 645 CE1 PHE A 40 -1.547 3.734 1.011 1.00 0.00 C ATOM 646 CE2 PHE A 40 -1.841 1.328 1.074 1.00 0.00 C ATOM 647 CZ PHE A 40 -1.122 2.451 0.648 1.00 0.00 C ATOM 0 H PHE A 40 -4.103 0.936 5.100 1.00 0.00 H new ATOM 0 HA PHE A 40 -3.619 3.854 4.735 1.00 0.00 H new ATOM 0 HB2 PHE A 40 -5.342 2.124 2.891 1.00 0.00 H new ATOM 0 HB3 PHE A 40 -5.166 3.864 2.790 1.00 0.00 H new ATOM 0 HD1 PHE A 40 -3.021 4.885 2.077 1.00 0.00 H new ATOM 0 HD2 PHE A 40 -3.542 0.623 2.189 1.00 0.00 H new ATOM 0 HE1 PHE A 40 -0.991 4.600 0.683 1.00 0.00 H new ATOM 0 HE2 PHE A 40 -1.512 0.338 0.795 1.00 0.00 H new ATOM 0 HZ PHE A 40 -0.239 2.327 0.039 1.00 0.00 H new ATOM 657 N ASN A 41 -5.822 4.272 5.894 1.00 0.00 N ATOM 658 CA ASN A 41 -7.054 4.455 6.716 1.00 0.00 C ATOM 659 C ASN A 41 -8.285 4.285 5.819 1.00 0.00 C ATOM 660 O ASN A 41 -9.341 3.884 6.269 1.00 0.00 O ATOM 661 CB ASN A 41 -7.057 5.857 7.328 1.00 0.00 C ATOM 662 CG ASN A 41 -6.306 5.834 8.660 1.00 0.00 C ATOM 663 OD1 ASN A 41 -6.538 4.975 9.487 1.00 0.00 O ATOM 664 ND2 ASN A 41 -5.408 6.750 8.905 1.00 0.00 N ATOM 0 H ASN A 41 -5.258 5.113 5.769 1.00 0.00 H new ATOM 0 HA ASN A 41 -7.076 3.714 7.515 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -6.586 6.564 6.645 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -8.081 6.196 7.482 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -4.902 6.744 9.790 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -5.213 7.471 8.211 1.00 0.00 H new ATOM 671 N LYS A 42 -8.150 4.585 4.549 1.00 0.00 N ATOM 672 CA LYS A 42 -9.300 4.444 3.605 1.00 0.00 C ATOM 673 C LYS A 42 -9.781 2.990 3.594 1.00 0.00 C ATOM 674 O LYS A 42 -9.104 2.101 4.076 1.00 0.00 O ATOM 675 CB LYS A 42 -8.833 4.838 2.198 1.00 0.00 C ATOM 676 CG LYS A 42 -9.970 5.532 1.437 1.00 0.00 C ATOM 677 CD LYS A 42 -10.361 6.836 2.149 1.00 0.00 C ATOM 678 CE LYS A 42 -9.942 8.039 1.298 1.00 0.00 C ATOM 679 NZ LYS A 42 -9.476 9.139 2.189 1.00 0.00 N ATOM 0 H LYS A 42 -7.286 4.923 4.125 1.00 0.00 H new ATOM 0 HA LYS A 42 -10.120 5.089 3.921 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -7.972 5.503 2.266 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -8.509 3.951 1.653 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -9.657 5.746 0.415 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -10.833 4.870 1.374 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -11.437 6.858 2.321 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -9.881 6.885 3.126 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -9.147 7.752 0.610 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -10.781 8.379 0.691 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -9.191 9.956 1.612 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -10.247 9.418 2.828 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -8.664 8.811 2.749 1.00 0.00 H new ATOM 693 N VAL A 43 -10.945 2.744 3.048 1.00 0.00 N ATOM 694 CA VAL A 43 -11.477 1.351 3.004 1.00 0.00 C ATOM 695 C VAL A 43 -12.348 1.177 1.757 1.00 0.00 C ATOM 696 O VAL A 43 -13.334 1.868 1.578 1.00 0.00 O ATOM 697 CB VAL A 43 -12.318 1.086 4.255 1.00 0.00 C ATOM 698 CG1 VAL A 43 -12.739 -0.385 4.287 1.00 0.00 C ATOM 699 CG2 VAL A 43 -11.489 1.404 5.501 1.00 0.00 C ATOM 0 H VAL A 43 -11.550 3.451 2.630 1.00 0.00 H new ATOM 0 HA VAL A 43 -10.647 0.646 2.969 1.00 0.00 H new ATOM 0 HB VAL A 43 -13.206 1.717 4.235 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -13.338 -0.573 5.178 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -13.328 -0.614 3.399 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -11.851 -1.017 4.307 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -12.086 1.216 6.393 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -10.601 0.772 5.519 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -11.188 2.451 5.480 1.00 0.00 H new ATOM 857 N ASN A 56 -7.830 -2.223 3.394 1.00 0.00 N ATOM 858 CA ASN A 56 -6.929 -1.419 4.276 1.00 0.00 C ATOM 859 C ASN A 56 -5.457 -1.737 3.974 1.00 0.00 C ATOM 860 O ASN A 56 -4.581 -1.408 4.752 1.00 0.00 O ATOM 861 CB ASN A 56 -7.226 -1.735 5.746 1.00 0.00 C ATOM 862 CG ASN A 56 -8.724 -1.572 6.013 1.00 0.00 C ATOM 863 OD1 ASN A 56 -9.541 -2.190 5.359 1.00 0.00 O ATOM 864 ND2 ASN A 56 -9.121 -0.760 6.954 1.00 0.00 N ATOM 0 HA ASN A 56 -7.109 -0.361 4.084 1.00 0.00 H new ATOM 0 HB2 ASN A 56 -6.913 -2.753 5.980 1.00 0.00 H new ATOM 0 HB3 ASN A 56 -6.656 -1.069 6.394 1.00 0.00 H new ATOM 0 HD21 ASN A 56 -10.117 -0.644 7.141 1.00 0.00 H new ATOM 0 HD22 ASN A 56 -8.435 -0.241 7.503 1.00 0.00 H new ATOM 871 N THR A 57 -5.171 -2.359 2.850 1.00 0.00 N ATOM 872 CA THR A 57 -3.753 -2.679 2.504 1.00 0.00 C ATOM 873 C THR A 57 -3.620 -2.796 0.985 1.00 0.00 C ATOM 874 O THR A 57 -4.380 -3.496 0.341 1.00 0.00 O ATOM 875 CB THR A 57 -3.338 -4.008 3.152 1.00 0.00 C ATOM 876 OG1 THR A 57 -4.124 -5.061 2.614 1.00 0.00 O ATOM 877 CG2 THR A 57 -3.549 -3.937 4.666 1.00 0.00 C ATOM 0 H THR A 57 -5.861 -2.657 2.161 1.00 0.00 H new ATOM 0 HA THR A 57 -3.106 -1.884 2.875 1.00 0.00 H new ATOM 0 HB THR A 57 -2.284 -4.195 2.945 1.00 0.00 H new ATOM 0 HG1 THR A 57 -4.500 -4.782 1.753 1.00 0.00 H new ATOM 0 HG21 THR A 57 -3.253 -4.883 5.119 1.00 0.00 H new ATOM 0 HG22 THR A 57 -2.944 -3.131 5.080 1.00 0.00 H new ATOM 0 HG23 THR A 57 -4.601 -3.747 4.878 1.00 0.00 H new ATOM 885 N ASN A 58 -2.660 -2.119 0.410 1.00 0.00 N ATOM 886 CA ASN A 58 -2.469 -2.188 -1.069 1.00 0.00 C ATOM 887 C ASN A 58 -1.097 -2.796 -1.374 1.00 0.00 C ATOM 888 O ASN A 58 -0.169 -2.667 -0.600 1.00 0.00 O ATOM 889 CB ASN A 58 -2.559 -0.776 -1.670 1.00 0.00 C ATOM 890 CG ASN A 58 -3.732 -0.699 -2.655 1.00 0.00 C ATOM 891 OD1 ASN A 58 -4.452 0.278 -2.684 1.00 0.00 O ATOM 892 ND2 ASN A 58 -3.951 -1.693 -3.471 1.00 0.00 N ATOM 0 H ASN A 58 -1.998 -1.520 0.903 1.00 0.00 H new ATOM 0 HA ASN A 58 -3.248 -2.811 -1.509 1.00 0.00 H new ATOM 0 HB2 ASN A 58 -2.692 -0.042 -0.876 1.00 0.00 H new ATOM 0 HB3 ASN A 58 -1.628 -0.529 -2.180 1.00 0.00 H new ATOM 0 HD21 ASN A 58 -4.726 -1.649 -4.132 1.00 0.00 H new ATOM 0 HD22 ASN A 58 -3.347 -2.515 -3.448 1.00 0.00 H new ATOM 899 N ASN A 59 -0.964 -3.455 -2.497 1.00 0.00 N ATOM 900 CA ASN A 59 0.345 -4.071 -2.858 1.00 0.00 C ATOM 901 C ASN A 59 1.205 -3.041 -3.595 1.00 0.00 C ATOM 902 O ASN A 59 0.738 -2.356 -4.485 1.00 0.00 O ATOM 903 CB ASN A 59 0.108 -5.281 -3.763 1.00 0.00 C ATOM 904 CG ASN A 59 -0.855 -6.251 -3.078 1.00 0.00 C ATOM 905 OD1 ASN A 59 -2.003 -5.925 -2.849 1.00 0.00 O ATOM 906 ND2 ASN A 59 -0.434 -7.439 -2.740 1.00 0.00 N ATOM 0 H ASN A 59 -1.709 -3.592 -3.180 1.00 0.00 H new ATOM 0 HA ASN A 59 0.859 -4.392 -1.952 1.00 0.00 H new ATOM 0 HB2 ASN A 59 -0.304 -4.958 -4.719 1.00 0.00 H new ATOM 0 HB3 ASN A 59 1.053 -5.780 -3.975 1.00 0.00 H new ATOM 0 HD21 ASN A 59 -1.069 -8.094 -2.283 1.00 0.00 H new ATOM 0 HD22 ASN A 59 0.530 -7.712 -2.932 1.00 0.00 H new ATOM 913 N PHE A 60 2.458 -2.935 -3.233 1.00 0.00 N ATOM 914 CA PHE A 60 3.358 -1.959 -3.909 1.00 0.00 C ATOM 915 C PHE A 60 4.785 -2.509 -3.920 1.00 0.00 C ATOM 916 O PHE A 60 5.181 -3.256 -3.042 1.00 0.00 O ATOM 917 CB PHE A 60 3.332 -0.627 -3.153 1.00 0.00 C ATOM 918 CG PHE A 60 2.026 0.089 -3.422 1.00 0.00 C ATOM 919 CD1 PHE A 60 1.584 0.278 -4.739 1.00 0.00 C ATOM 920 CD2 PHE A 60 1.259 0.564 -2.353 1.00 0.00 C ATOM 921 CE1 PHE A 60 0.375 0.941 -4.983 1.00 0.00 C ATOM 922 CE2 PHE A 60 0.051 1.227 -2.598 1.00 0.00 C ATOM 923 CZ PHE A 60 -0.391 1.416 -3.912 1.00 0.00 C ATOM 0 H PHE A 60 2.896 -3.486 -2.495 1.00 0.00 H new ATOM 0 HA PHE A 60 3.018 -1.801 -4.933 1.00 0.00 H new ATOM 0 HB2 PHE A 60 3.447 -0.803 -2.083 1.00 0.00 H new ATOM 0 HB3 PHE A 60 4.170 -0.004 -3.466 1.00 0.00 H new ATOM 0 HD1 PHE A 60 2.176 -0.088 -5.565 1.00 0.00 H new ATOM 0 HD2 PHE A 60 1.599 0.419 -1.338 1.00 0.00 H new ATOM 0 HE1 PHE A 60 0.034 1.086 -5.997 1.00 0.00 H new ATOM 0 HE2 PHE A 60 -0.541 1.593 -1.772 1.00 0.00 H new ATOM 0 HZ PHE A 60 -1.323 1.928 -4.100 1.00 0.00 H new ATOM 933 N ALA A 61 5.557 -2.142 -4.909 1.00 0.00 N ATOM 934 CA ALA A 61 6.963 -2.629 -4.987 1.00 0.00 C ATOM 935 C ALA A 61 7.842 -1.747 -4.100 1.00 0.00 C ATOM 936 O ALA A 61 7.418 -0.702 -3.642 1.00 0.00 O ATOM 937 CB ALA A 61 7.456 -2.545 -6.434 1.00 0.00 C ATOM 0 H ALA A 61 5.272 -1.523 -5.668 1.00 0.00 H new ATOM 0 HA ALA A 61 7.013 -3.664 -4.649 1.00 0.00 H new ATOM 0 HB1 ALA A 61 8.485 -2.902 -6.489 1.00 0.00 H new ATOM 0 HB2 ALA A 61 6.823 -3.163 -7.071 1.00 0.00 H new ATOM 0 HB3 ALA A 61 7.412 -1.510 -6.774 1.00 0.00 H new ATOM 943 N GLU A 62 9.059 -2.156 -3.855 1.00 0.00 N ATOM 944 CA GLU A 62 9.965 -1.338 -2.997 1.00 0.00 C ATOM 945 C GLU A 62 10.241 0.001 -3.686 1.00 0.00 C ATOM 946 O GLU A 62 10.179 1.050 -3.073 1.00 0.00 O ATOM 947 CB GLU A 62 11.285 -2.086 -2.785 1.00 0.00 C ATOM 948 CG GLU A 62 11.023 -3.379 -2.010 1.00 0.00 C ATOM 949 CD GLU A 62 10.891 -4.547 -2.988 1.00 0.00 C ATOM 950 OE1 GLU A 62 11.860 -4.836 -3.671 1.00 0.00 O ATOM 951 OE2 GLU A 62 9.822 -5.134 -3.040 1.00 0.00 O ATOM 0 H GLU A 62 9.464 -3.021 -4.212 1.00 0.00 H new ATOM 0 HA GLU A 62 9.492 -1.162 -2.031 1.00 0.00 H new ATOM 0 HB2 GLU A 62 11.744 -2.313 -3.747 1.00 0.00 H new ATOM 0 HB3 GLU A 62 11.987 -1.457 -2.237 1.00 0.00 H new ATOM 0 HG2 GLU A 62 11.838 -3.567 -1.311 1.00 0.00 H new ATOM 0 HG3 GLU A 62 10.112 -3.282 -1.419 1.00 0.00 H new ATOM 958 N HIS A 63 10.544 -0.033 -4.960 1.00 0.00 N ATOM 959 CA HIS A 63 10.828 1.230 -5.707 1.00 0.00 C ATOM 960 C HIS A 63 9.536 2.039 -5.896 1.00 0.00 C ATOM 961 O HIS A 63 9.580 3.228 -6.151 1.00 0.00 O ATOM 962 CB HIS A 63 11.420 0.889 -7.076 1.00 0.00 C ATOM 963 CG HIS A 63 10.503 -0.058 -7.803 1.00 0.00 C ATOM 964 ND1 HIS A 63 10.690 -1.431 -7.781 1.00 0.00 N ATOM 965 CD2 HIS A 63 9.390 0.156 -8.576 1.00 0.00 C ATOM 966 CE1 HIS A 63 9.712 -1.985 -8.519 1.00 0.00 C ATOM 967 NE2 HIS A 63 8.892 -1.062 -9.028 1.00 0.00 N ATOM 0 H HIS A 63 10.607 -0.885 -5.517 1.00 0.00 H new ATOM 0 HA HIS A 63 11.539 1.827 -5.136 1.00 0.00 H new ATOM 0 HB2 HIS A 63 11.557 1.799 -7.661 1.00 0.00 H new ATOM 0 HB3 HIS A 63 12.404 0.437 -6.955 1.00 0.00 H new ATOM 0 HD2 HIS A 63 8.965 1.123 -8.800 1.00 0.00 H new ATOM 0 HE1 HIS A 63 9.603 -3.047 -8.680 1.00 0.00 H new ATOM 0 HE2 HIS A 63 8.076 -1.217 -9.621 1.00 0.00 H new ATOM 975 N GLU A 64 8.391 1.409 -5.779 1.00 0.00 N ATOM 976 CA GLU A 64 7.104 2.147 -5.958 1.00 0.00 C ATOM 977 C GLU A 64 6.761 2.932 -4.684 1.00 0.00 C ATOM 978 O GLU A 64 5.903 3.798 -4.698 1.00 0.00 O ATOM 979 CB GLU A 64 5.983 1.148 -6.257 1.00 0.00 C ATOM 980 CG GLU A 64 5.802 1.018 -7.771 1.00 0.00 C ATOM 981 CD GLU A 64 4.321 0.810 -8.095 1.00 0.00 C ATOM 982 OE1 GLU A 64 3.497 1.403 -7.417 1.00 0.00 O ATOM 983 OE2 GLU A 64 4.036 0.063 -9.015 1.00 0.00 O ATOM 0 H GLU A 64 8.294 0.416 -5.567 1.00 0.00 H new ATOM 0 HA GLU A 64 7.208 2.846 -6.788 1.00 0.00 H new ATOM 0 HB2 GLU A 64 6.223 0.177 -5.824 1.00 0.00 H new ATOM 0 HB3 GLU A 64 5.053 1.481 -5.797 1.00 0.00 H new ATOM 0 HG2 GLU A 64 6.171 1.914 -8.270 1.00 0.00 H new ATOM 0 HG3 GLU A 64 6.388 0.179 -8.147 1.00 0.00 H new ATOM 990 N LEU A 65 7.419 2.643 -3.583 1.00 0.00 N ATOM 991 CA LEU A 65 7.124 3.377 -2.318 1.00 0.00 C ATOM 992 C LEU A 65 8.233 4.398 -2.055 1.00 0.00 C ATOM 993 O LEU A 65 9.390 4.157 -2.344 1.00 0.00 O ATOM 994 CB LEU A 65 7.059 2.385 -1.157 1.00 0.00 C ATOM 995 CG LEU A 65 6.026 1.301 -1.468 1.00 0.00 C ATOM 996 CD1 LEU A 65 6.306 0.069 -0.608 1.00 0.00 C ATOM 997 CD2 LEU A 65 4.624 1.831 -1.160 1.00 0.00 C ATOM 0 H LEU A 65 8.146 1.931 -3.511 1.00 0.00 H new ATOM 0 HA LEU A 65 6.168 3.892 -2.409 1.00 0.00 H new ATOM 0 HB2 LEU A 65 8.038 1.934 -0.996 1.00 0.00 H new ATOM 0 HB3 LEU A 65 6.791 2.904 -0.236 1.00 0.00 H new ATOM 0 HG LEU A 65 6.089 1.030 -2.522 1.00 0.00 H new ATOM 0 HD11 LEU A 65 5.570 -0.704 -0.829 1.00 0.00 H new ATOM 0 HD12 LEU A 65 7.305 -0.308 -0.827 1.00 0.00 H new ATOM 0 HD13 LEU A 65 6.243 0.339 0.446 1.00 0.00 H new ATOM 0 HD21 LEU A 65 3.887 1.059 -1.381 1.00 0.00 H new ATOM 0 HD22 LEU A 65 4.561 2.102 -0.106 1.00 0.00 H new ATOM 0 HD23 LEU A 65 4.424 2.710 -1.773 1.00 0.00 H new ATOM 1009 N GLU A 66 7.885 5.536 -1.510 1.00 0.00 N ATOM 1010 CA GLU A 66 8.913 6.580 -1.225 1.00 0.00 C ATOM 1011 C GLU A 66 9.090 6.726 0.287 1.00 0.00 C ATOM 1012 O GLU A 66 8.454 7.550 0.916 1.00 0.00 O ATOM 1013 CB GLU A 66 8.460 7.916 -1.817 1.00 0.00 C ATOM 1014 CG GLU A 66 9.678 8.815 -2.042 1.00 0.00 C ATOM 1015 CD GLU A 66 9.453 9.678 -3.285 1.00 0.00 C ATOM 1016 OE1 GLU A 66 8.485 10.419 -3.301 1.00 0.00 O ATOM 1017 OE2 GLU A 66 10.254 9.582 -4.200 1.00 0.00 O ATOM 0 H GLU A 66 6.931 5.787 -1.250 1.00 0.00 H new ATOM 0 HA GLU A 66 9.862 6.286 -1.674 1.00 0.00 H new ATOM 0 HB2 GLU A 66 7.939 7.750 -2.760 1.00 0.00 H new ATOM 0 HB3 GLU A 66 7.755 8.403 -1.144 1.00 0.00 H new ATOM 0 HG2 GLU A 66 9.841 9.449 -1.171 1.00 0.00 H new ATOM 0 HG3 GLU A 66 10.574 8.207 -2.166 1.00 0.00 H new ATOM 1024 N VAL A 67 9.951 5.932 0.874 1.00 0.00 N ATOM 1025 CA VAL A 67 10.177 6.018 2.350 1.00 0.00 C ATOM 1026 C VAL A 67 10.648 7.427 2.721 1.00 0.00 C ATOM 1027 O VAL A 67 11.804 7.767 2.551 1.00 0.00 O ATOM 1028 CB VAL A 67 11.241 4.998 2.763 1.00 0.00 C ATOM 1029 CG1 VAL A 67 11.363 4.973 4.288 1.00 0.00 C ATOM 1030 CG2 VAL A 67 10.835 3.609 2.264 1.00 0.00 C ATOM 0 H VAL A 67 10.509 5.226 0.393 1.00 0.00 H new ATOM 0 HA VAL A 67 9.244 5.803 2.870 1.00 0.00 H new ATOM 0 HB VAL A 67 12.200 5.278 2.327 1.00 0.00 H new ATOM 0 HG11 VAL A 67 12.121 4.246 4.581 1.00 0.00 H new ATOM 0 HG12 VAL A 67 11.651 5.961 4.646 1.00 0.00 H new ATOM 0 HG13 VAL A 67 10.404 4.693 4.725 1.00 0.00 H new ATOM 0 HG21 VAL A 67 11.592 2.881 2.557 1.00 0.00 H new ATOM 0 HG22 VAL A 67 9.876 3.331 2.701 1.00 0.00 H new ATOM 0 HG23 VAL A 67 10.748 3.624 1.178 1.00 0.00 H new ATOM 1040 N VAL A 68 9.759 8.245 3.225 1.00 0.00 N ATOM 1041 CA VAL A 68 10.143 9.634 3.608 1.00 0.00 C ATOM 1042 C VAL A 68 10.279 9.728 5.130 1.00 0.00 C ATOM 1043 O VAL A 68 11.044 10.524 5.643 1.00 0.00 O ATOM 1044 CB VAL A 68 9.068 10.613 3.127 1.00 0.00 C ATOM 1045 CG1 VAL A 68 9.029 10.618 1.597 1.00 0.00 C ATOM 1046 CG2 VAL A 68 7.703 10.182 3.667 1.00 0.00 C ATOM 0 H VAL A 68 8.780 8.008 3.388 1.00 0.00 H new ATOM 0 HA VAL A 68 11.097 9.887 3.144 1.00 0.00 H new ATOM 0 HB VAL A 68 9.303 11.614 3.490 1.00 0.00 H new ATOM 0 HG11 VAL A 68 8.264 11.315 1.255 1.00 0.00 H new ATOM 0 HG12 VAL A 68 10.000 10.926 1.209 1.00 0.00 H new ATOM 0 HG13 VAL A 68 8.795 9.617 1.236 1.00 0.00 H new ATOM 0 HG21 VAL A 68 6.939 10.880 3.324 1.00 0.00 H new ATOM 0 HG22 VAL A 68 7.468 9.181 3.306 1.00 0.00 H new ATOM 0 HG23 VAL A 68 7.728 10.178 4.757 1.00 0.00 H new