USER MOD reduce.3.24.130724 H: found=0, std=0, add=517, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 518 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 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 37 ASN : amide:sc= -1.08 K(o=-1.1,f=-0.25) USER MOD Single : A 45 SER OG : rot -130:sc= 0 USER MOD Single : A 47 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.000965) USER MOD Single : A 49 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 54 GLN : amide:sc= -1.85 K(o=-1.9,f=-2.6!) USER MOD Single : A 56 HIS : no HD1:sc= 0 X(o=0,f=-0.00024) USER MOD Single : A 59 TYR OH : rot 180:sc= 0 USER MOD Single : A 60 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 66 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 71 GLN : amide:sc= -6.08! C(o=-6.1!,f=-6!) USER MOD Single : A 73 THR OG1 : rot 10:sc= -6.56! USER MOD Single : A 75 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 79 GLN : amide:sc= -2.15! C(o=-2.2!,f=-4.3!) USER MOD Single : A 80 TYR OH : rot 180:sc= 0 USER MOD Single : A 83 THR OG1 : rot -61:sc= 1.13 USER MOD ----------------------------------------------------------------- ATOM 90 N ALA A 14 1.616 -10.954 8.739 1.00 0.00 N ATOM 91 CA ALA A 14 1.507 -10.215 7.460 1.00 0.00 C ATOM 92 C ALA A 14 0.360 -9.214 7.541 1.00 0.00 C ATOM 93 O ALA A 14 0.423 -8.140 6.979 1.00 0.00 O ATOM 94 CB ALA A 14 1.274 -11.169 6.301 1.00 0.00 C ATOM 0 HA ALA A 14 2.444 -9.685 7.287 1.00 0.00 H new ATOM 0 HB1 ALA A 14 1.197 -10.602 5.373 1.00 0.00 H new ATOM 0 HB2 ALA A 14 2.108 -11.868 6.232 1.00 0.00 H new ATOM 0 HB3 ALA A 14 0.349 -11.722 6.465 1.00 0.00 H new ATOM 100 N VAL A 15 -0.686 -9.535 8.249 1.00 0.00 N ATOM 101 CA VAL A 15 -1.798 -8.560 8.359 1.00 0.00 C ATOM 102 C VAL A 15 -1.201 -7.253 8.867 1.00 0.00 C ATOM 103 O VAL A 15 -1.384 -6.187 8.294 1.00 0.00 O ATOM 104 CB VAL A 15 -2.851 -9.079 9.330 1.00 0.00 C ATOM 105 CG1 VAL A 15 -4.053 -8.138 9.305 1.00 0.00 C ATOM 106 CG2 VAL A 15 -3.281 -10.477 8.885 1.00 0.00 C ATOM 0 H VAL A 15 -0.816 -10.415 8.747 1.00 0.00 H new ATOM 0 HA VAL A 15 -2.283 -8.409 7.394 1.00 0.00 H new ATOM 0 HB VAL A 15 -2.447 -9.125 10.341 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -4.813 -8.500 9.997 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -3.738 -7.138 9.603 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -4.467 -8.103 8.297 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -4.035 -10.861 9.572 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -3.698 -10.426 7.879 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -2.417 -11.141 8.887 1.00 0.00 H new ATOM 116 N GLU A 16 -0.434 -7.340 9.918 1.00 0.00 N ATOM 117 CA GLU A 16 0.228 -6.130 10.442 1.00 0.00 C ATOM 118 C GLU A 16 1.294 -5.731 9.422 1.00 0.00 C ATOM 119 O GLU A 16 1.641 -4.580 9.299 1.00 0.00 O ATOM 120 CB GLU A 16 0.841 -6.432 11.823 1.00 0.00 C ATOM 121 CG GLU A 16 2.142 -5.647 12.031 1.00 0.00 C ATOM 122 CD GLU A 16 2.829 -6.139 13.304 1.00 0.00 C ATOM 123 OE1 GLU A 16 2.655 -7.301 13.632 1.00 0.00 O ATOM 124 OE2 GLU A 16 3.514 -5.348 13.930 1.00 0.00 O ATOM 0 H GLU A 16 -0.242 -8.200 10.432 1.00 0.00 H new ATOM 0 HA GLU A 16 -0.475 -5.309 10.579 1.00 0.00 H new ATOM 0 HB2 GLU A 16 0.128 -6.174 12.606 1.00 0.00 H new ATOM 0 HB3 GLU A 16 1.039 -7.500 11.911 1.00 0.00 H new ATOM 0 HG2 GLU A 16 2.802 -5.780 11.173 1.00 0.00 H new ATOM 0 HG3 GLU A 16 1.929 -4.581 12.108 1.00 0.00 H new ATOM 131 N SER A 17 1.806 -6.674 8.668 1.00 0.00 N ATOM 132 CA SER A 17 2.825 -6.312 7.643 1.00 0.00 C ATOM 133 C SER A 17 2.259 -5.203 6.756 1.00 0.00 C ATOM 134 O SER A 17 2.870 -4.165 6.560 1.00 0.00 O ATOM 135 CB SER A 17 3.175 -7.504 6.762 1.00 0.00 C ATOM 136 OG SER A 17 4.214 -7.131 5.867 1.00 0.00 O ATOM 0 H SER A 17 1.565 -7.664 8.719 1.00 0.00 H new ATOM 0 HA SER A 17 3.727 -5.983 8.158 1.00 0.00 H new ATOM 0 HB2 SER A 17 3.493 -8.346 7.377 1.00 0.00 H new ATOM 0 HB3 SER A 17 2.297 -7.830 6.204 1.00 0.00 H new ATOM 0 HG SER A 17 4.445 -7.895 5.298 1.00 0.00 H new ATOM 142 N LYS A 18 1.083 -5.413 6.216 1.00 0.00 N ATOM 143 CA LYS A 18 0.479 -4.372 5.339 1.00 0.00 C ATOM 144 C LYS A 18 0.173 -3.130 6.170 1.00 0.00 C ATOM 145 O LYS A 18 0.591 -2.036 5.839 1.00 0.00 O ATOM 146 CB LYS A 18 -0.812 -4.904 4.709 1.00 0.00 C ATOM 147 CG LYS A 18 -1.556 -3.762 4.008 1.00 0.00 C ATOM 148 CD LYS A 18 -0.629 -3.073 3.003 1.00 0.00 C ATOM 149 CE LYS A 18 -1.212 -3.202 1.594 1.00 0.00 C ATOM 150 NZ LYS A 18 -0.770 -4.491 0.990 1.00 0.00 N ATOM 0 H LYS A 18 0.522 -6.255 6.345 1.00 0.00 H new ATOM 0 HA LYS A 18 1.180 -4.117 4.545 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -0.580 -5.693 3.993 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -1.447 -5.347 5.477 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -2.436 -4.151 3.496 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -1.908 -3.040 4.745 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -0.511 -2.021 3.264 1.00 0.00 H new ATOM 0 HD3 LYS A 18 0.363 -3.524 3.040 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -2.300 -3.161 1.634 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -0.884 -2.367 0.975 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -1.166 -4.579 0.032 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 0.269 -4.512 0.939 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -1.104 -5.282 1.577 1.00 0.00 H new ATOM 164 N LEU A 19 -0.542 -3.279 7.255 1.00 0.00 N ATOM 165 CA LEU A 19 -0.845 -2.082 8.090 1.00 0.00 C ATOM 166 C LEU A 19 0.473 -1.437 8.516 1.00 0.00 C ATOM 167 O LEU A 19 0.571 -0.238 8.661 1.00 0.00 O ATOM 168 CB LEU A 19 -1.650 -2.503 9.320 1.00 0.00 C ATOM 169 CG LEU A 19 -3.143 -2.397 9.002 1.00 0.00 C ATOM 170 CD1 LEU A 19 -3.613 -3.683 8.319 1.00 0.00 C ATOM 171 CD2 LEU A 19 -3.927 -2.194 10.299 1.00 0.00 C ATOM 0 H LEU A 19 -0.923 -4.162 7.594 1.00 0.00 H new ATOM 0 HA LEU A 19 -1.434 -1.365 7.519 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -1.397 -3.525 9.603 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -1.400 -1.866 10.169 1.00 0.00 H new ATOM 0 HG LEU A 19 -3.313 -1.550 8.337 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -4.677 -3.607 8.093 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -3.055 -3.829 7.394 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -3.443 -4.531 8.983 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -4.991 -2.118 10.073 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -3.756 -3.041 10.964 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -3.594 -1.278 10.786 1.00 0.00 H new ATOM 183 N ALA A 20 1.497 -2.223 8.692 1.00 0.00 N ATOM 184 CA ALA A 20 2.812 -1.652 9.080 1.00 0.00 C ATOM 185 C ALA A 20 3.240 -0.679 7.987 1.00 0.00 C ATOM 186 O ALA A 20 3.560 0.465 8.247 1.00 0.00 O ATOM 187 CB ALA A 20 3.846 -2.774 9.211 1.00 0.00 C ATOM 0 H ALA A 20 1.478 -3.237 8.583 1.00 0.00 H new ATOM 0 HA ALA A 20 2.736 -1.138 10.038 1.00 0.00 H new ATOM 0 HB1 ALA A 20 4.809 -2.350 9.496 1.00 0.00 H new ATOM 0 HB2 ALA A 20 3.521 -3.481 9.974 1.00 0.00 H new ATOM 0 HB3 ALA A 20 3.945 -3.291 8.256 1.00 0.00 H new ATOM 193 N GLU A 21 3.226 -1.119 6.757 1.00 0.00 N ATOM 194 CA GLU A 21 3.610 -0.205 5.647 1.00 0.00 C ATOM 195 C GLU A 21 2.660 0.997 5.653 1.00 0.00 C ATOM 196 O GLU A 21 3.064 2.116 5.897 1.00 0.00 O ATOM 197 CB GLU A 21 3.502 -0.941 4.308 1.00 0.00 C ATOM 198 CG GLU A 21 4.894 -1.078 3.684 1.00 0.00 C ATOM 199 CD GLU A 21 4.915 -2.285 2.744 1.00 0.00 C ATOM 200 OE1 GLU A 21 4.764 -3.393 3.231 1.00 0.00 O ATOM 201 OE2 GLU A 21 5.082 -2.081 1.553 1.00 0.00 O ATOM 0 H GLU A 21 2.967 -2.065 6.476 1.00 0.00 H new ATOM 0 HA GLU A 21 4.638 0.131 5.782 1.00 0.00 H new ATOM 0 HB2 GLU A 21 3.061 -1.926 4.458 1.00 0.00 H new ATOM 0 HB3 GLU A 21 2.842 -0.395 3.634 1.00 0.00 H new ATOM 0 HG2 GLU A 21 5.149 -0.172 3.135 1.00 0.00 H new ATOM 0 HG3 GLU A 21 5.644 -1.199 4.465 1.00 0.00 H new ATOM 208 N ILE A 22 1.397 0.770 5.400 1.00 0.00 N ATOM 209 CA ILE A 22 0.419 1.906 5.408 1.00 0.00 C ATOM 210 C ILE A 22 0.692 2.777 6.630 1.00 0.00 C ATOM 211 O ILE A 22 0.881 3.975 6.533 1.00 0.00 O ATOM 212 CB ILE A 22 -1.033 1.370 5.421 1.00 0.00 C ATOM 213 CG1 ILE A 22 -1.917 2.178 6.376 1.00 0.00 C ATOM 214 CG2 ILE A 22 -1.065 -0.089 5.818 1.00 0.00 C ATOM 215 CD1 ILE A 22 -2.001 3.625 5.880 1.00 0.00 C ATOM 0 H ILE A 22 1.000 -0.145 5.189 1.00 0.00 H new ATOM 0 HA ILE A 22 0.539 2.505 4.505 1.00 0.00 H new ATOM 0 HB ILE A 22 -1.425 1.475 4.409 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -2.914 1.740 6.427 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -1.504 2.150 7.385 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -2.096 -0.443 5.820 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -0.482 -0.673 5.106 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -0.640 -0.204 6.815 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -2.629 4.205 6.556 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -1.001 4.058 5.852 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -2.432 3.642 4.879 1.00 0.00 H new ATOM 227 N TRP A 23 0.716 2.176 7.774 1.00 0.00 N ATOM 228 CA TRP A 23 0.975 2.938 9.022 1.00 0.00 C ATOM 229 C TRP A 23 2.119 3.928 8.817 1.00 0.00 C ATOM 230 O TRP A 23 1.959 5.120 8.968 1.00 0.00 O ATOM 231 CB TRP A 23 1.396 1.967 10.117 1.00 0.00 C ATOM 232 CG TRP A 23 0.218 1.560 10.935 1.00 0.00 C ATOM 233 CD1 TRP A 23 -0.901 0.965 10.462 1.00 0.00 C ATOM 234 CD2 TRP A 23 0.038 1.697 12.368 1.00 0.00 C ATOM 235 NE1 TRP A 23 -1.752 0.714 11.522 1.00 0.00 N ATOM 236 CE2 TRP A 23 -1.215 1.148 12.719 1.00 0.00 C ATOM 237 CE3 TRP A 23 0.838 2.236 13.391 1.00 0.00 C ATOM 238 CZ2 TRP A 23 -1.656 1.133 14.040 1.00 0.00 C ATOM 239 CZ3 TRP A 23 0.396 2.223 14.718 1.00 0.00 C ATOM 240 CH2 TRP A 23 -0.846 1.670 15.042 1.00 0.00 C ATOM 0 H TRP A 23 0.566 1.176 7.904 1.00 0.00 H new ATOM 0 HA TRP A 23 0.066 3.474 9.295 1.00 0.00 H new ATOM 0 HB2 TRP A 23 1.859 1.086 9.672 1.00 0.00 H new ATOM 0 HB3 TRP A 23 2.146 2.433 10.756 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -1.097 0.726 9.427 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -2.663 0.264 11.432 1.00 0.00 H new ATOM 0 HE3 TRP A 23 1.800 2.663 13.150 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -2.618 0.709 14.287 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 1.017 2.642 15.496 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -1.180 1.658 16.069 1.00 0.00 H new ATOM 251 N GLU A 24 3.289 3.432 8.516 1.00 0.00 N ATOM 252 CA GLU A 24 4.464 4.335 8.354 1.00 0.00 C ATOM 253 C GLU A 24 4.257 5.285 7.168 1.00 0.00 C ATOM 254 O GLU A 24 4.668 6.427 7.196 1.00 0.00 O ATOM 255 CB GLU A 24 5.736 3.488 8.151 1.00 0.00 C ATOM 256 CG GLU A 24 6.004 3.253 6.659 1.00 0.00 C ATOM 257 CD GLU A 24 7.081 2.179 6.494 1.00 0.00 C ATOM 258 OE1 GLU A 24 7.032 1.200 7.220 1.00 0.00 O ATOM 259 OE2 GLU A 24 7.940 2.355 5.645 1.00 0.00 O ATOM 0 H GLU A 24 3.482 2.440 8.375 1.00 0.00 H new ATOM 0 HA GLU A 24 4.575 4.940 9.254 1.00 0.00 H new ATOM 0 HB2 GLU A 24 6.590 3.993 8.603 1.00 0.00 H new ATOM 0 HB3 GLU A 24 5.625 2.531 8.660 1.00 0.00 H new ATOM 0 HG2 GLU A 24 5.087 2.942 6.159 1.00 0.00 H new ATOM 0 HG3 GLU A 24 6.326 4.181 6.186 1.00 0.00 H new ATOM 266 N ARG A 25 3.640 4.817 6.122 1.00 0.00 N ATOM 267 CA ARG A 25 3.426 5.685 4.931 1.00 0.00 C ATOM 268 C ARG A 25 2.421 6.799 5.257 1.00 0.00 C ATOM 269 O ARG A 25 2.742 7.969 5.203 1.00 0.00 O ATOM 270 CB ARG A 25 2.899 4.818 3.777 1.00 0.00 C ATOM 271 CG ARG A 25 2.135 5.681 2.768 1.00 0.00 C ATOM 272 CD ARG A 25 2.134 4.988 1.406 1.00 0.00 C ATOM 273 NE ARG A 25 3.513 5.002 0.844 1.00 0.00 N ATOM 274 CZ ARG A 25 3.694 5.174 -0.436 1.00 0.00 C ATOM 275 NH1 ARG A 25 3.036 6.106 -1.067 1.00 0.00 N ATOM 276 NH2 ARG A 25 4.533 4.414 -1.084 1.00 0.00 N ATOM 0 H ARG A 25 3.273 3.869 6.039 1.00 0.00 H new ATOM 0 HA ARG A 25 4.369 6.150 4.643 1.00 0.00 H new ATOM 0 HB2 ARG A 25 3.730 4.317 3.281 1.00 0.00 H new ATOM 0 HB3 ARG A 25 2.245 4.039 4.168 1.00 0.00 H new ATOM 0 HG2 ARG A 25 1.112 5.839 3.109 1.00 0.00 H new ATOM 0 HG3 ARG A 25 2.599 6.664 2.688 1.00 0.00 H new ATOM 0 HD2 ARG A 25 1.781 3.962 1.508 1.00 0.00 H new ATOM 0 HD3 ARG A 25 1.448 5.495 0.728 1.00 0.00 H new ATOM 0 HE ARG A 25 4.316 4.877 1.460 1.00 0.00 H new ATOM 0 HH11 ARG A 25 2.380 6.700 -0.560 1.00 0.00 H new ATOM 0 HH12 ARG A 25 3.177 6.241 -2.068 1.00 0.00 H new ATOM 0 HH21 ARG A 25 5.048 3.685 -0.590 1.00 0.00 H new ATOM 0 HH22 ARG A 25 4.675 4.549 -2.085 1.00 0.00 H new ATOM 290 N VAL A 26 1.204 6.445 5.563 1.00 0.00 N ATOM 291 CA VAL A 26 0.173 7.480 5.858 1.00 0.00 C ATOM 292 C VAL A 26 0.479 8.205 7.172 1.00 0.00 C ATOM 293 O VAL A 26 0.207 9.381 7.313 1.00 0.00 O ATOM 294 CB VAL A 26 -1.196 6.811 5.956 1.00 0.00 C ATOM 295 CG1 VAL A 26 -2.263 7.873 6.226 1.00 0.00 C ATOM 296 CG2 VAL A 26 -1.506 6.099 4.636 1.00 0.00 C ATOM 0 H VAL A 26 0.878 5.480 5.622 1.00 0.00 H new ATOM 0 HA VAL A 26 0.179 8.214 5.052 1.00 0.00 H new ATOM 0 HB VAL A 26 -1.192 6.086 6.770 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -3.241 7.397 6.296 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -2.040 8.383 7.163 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -2.270 8.597 5.411 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -2.483 5.620 4.702 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -1.512 6.825 3.823 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -0.744 5.344 4.442 1.00 0.00 H new ATOM 306 N LEU A 27 1.027 7.525 8.139 1.00 0.00 N ATOM 307 CA LEU A 27 1.323 8.201 9.437 1.00 0.00 C ATOM 308 C LEU A 27 2.668 8.929 9.352 1.00 0.00 C ATOM 309 O LEU A 27 3.142 9.490 10.320 1.00 0.00 O ATOM 310 CB LEU A 27 1.352 7.160 10.556 1.00 0.00 C ATOM 311 CG LEU A 27 0.084 6.307 10.465 1.00 0.00 C ATOM 312 CD1 LEU A 27 0.086 5.257 11.575 1.00 0.00 C ATOM 313 CD2 LEU A 27 -1.145 7.207 10.613 1.00 0.00 C ATOM 0 H LEU A 27 1.282 6.539 8.091 1.00 0.00 H new ATOM 0 HA LEU A 27 0.545 8.934 9.652 1.00 0.00 H new ATOM 0 HB2 LEU A 27 2.238 6.531 10.465 1.00 0.00 H new ATOM 0 HB3 LEU A 27 1.408 7.651 11.528 1.00 0.00 H new ATOM 0 HG LEU A 27 0.055 5.805 9.498 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -0.818 4.653 11.506 1.00 0.00 H new ATOM 0 HD12 LEU A 27 0.960 4.615 11.467 1.00 0.00 H new ATOM 0 HD13 LEU A 27 0.118 5.753 12.545 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -2.049 6.602 10.548 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -1.113 7.710 11.579 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -1.149 7.951 9.817 1.00 0.00 H new ATOM 325 N GLY A 28 3.277 8.938 8.198 1.00 0.00 N ATOM 326 CA GLY A 28 4.581 9.644 8.043 1.00 0.00 C ATOM 327 C GLY A 28 5.578 9.141 9.086 1.00 0.00 C ATOM 328 O GLY A 28 6.188 9.915 9.799 1.00 0.00 O ATOM 0 H GLY A 28 2.927 8.486 7.353 1.00 0.00 H new ATOM 0 HA2 GLY A 28 4.976 9.478 7.041 1.00 0.00 H new ATOM 0 HA3 GLY A 28 4.437 10.719 8.155 1.00 0.00 H new ATOM 332 N VAL A 29 5.756 7.853 9.179 1.00 0.00 N ATOM 333 CA VAL A 29 6.723 7.302 10.173 1.00 0.00 C ATOM 334 C VAL A 29 7.669 6.330 9.470 1.00 0.00 C ATOM 335 O VAL A 29 7.479 5.986 8.320 1.00 0.00 O ATOM 336 CB VAL A 29 5.983 6.558 11.295 1.00 0.00 C ATOM 337 CG1 VAL A 29 6.397 7.138 12.648 1.00 0.00 C ATOM 338 CG2 VAL A 29 4.469 6.704 11.123 1.00 0.00 C ATOM 0 H VAL A 29 5.274 7.157 8.610 1.00 0.00 H new ATOM 0 HA VAL A 29 7.285 8.128 10.609 1.00 0.00 H new ATOM 0 HB VAL A 29 6.244 5.501 11.249 1.00 0.00 H new ATOM 0 HG11 VAL A 29 5.873 6.611 13.445 1.00 0.00 H new ATOM 0 HG12 VAL A 29 7.472 7.020 12.781 1.00 0.00 H new ATOM 0 HG13 VAL A 29 6.141 8.197 12.684 1.00 0.00 H new ATOM 0 HG21 VAL A 29 3.959 6.171 11.925 1.00 0.00 H new ATOM 0 HG22 VAL A 29 4.199 7.759 11.159 1.00 0.00 H new ATOM 0 HG23 VAL A 29 4.170 6.285 10.162 1.00 0.00 H new ATOM 348 N SER A 30 8.683 5.879 10.152 1.00 0.00 N ATOM 349 CA SER A 30 9.636 4.924 9.524 1.00 0.00 C ATOM 350 C SER A 30 10.016 3.851 10.546 1.00 0.00 C ATOM 351 O SER A 30 11.126 3.816 11.042 1.00 0.00 O ATOM 352 CB SER A 30 10.892 5.674 9.079 1.00 0.00 C ATOM 353 OG SER A 30 11.616 4.875 8.153 1.00 0.00 O ATOM 0 H SER A 30 8.893 6.131 11.118 1.00 0.00 H new ATOM 0 HA SER A 30 9.170 4.456 8.657 1.00 0.00 H new ATOM 0 HB2 SER A 30 10.618 6.624 8.620 1.00 0.00 H new ATOM 0 HB3 SER A 30 11.516 5.905 9.942 1.00 0.00 H new ATOM 0 HG SER A 30 12.421 5.355 7.866 1.00 0.00 H new ATOM 359 N GLY A 31 9.100 2.981 10.873 1.00 0.00 N ATOM 360 CA GLY A 31 9.401 1.916 11.872 1.00 0.00 C ATOM 361 C GLY A 31 8.449 2.062 13.061 1.00 0.00 C ATOM 362 O GLY A 31 8.848 2.424 14.149 1.00 0.00 O ATOM 0 H GLY A 31 8.154 2.962 10.491 1.00 0.00 H new ATOM 0 HA2 GLY A 31 9.288 0.932 11.418 1.00 0.00 H new ATOM 0 HA3 GLY A 31 10.435 1.995 12.206 1.00 0.00 H new ATOM 366 N ILE A 32 7.190 1.791 12.856 1.00 0.00 N ATOM 367 CA ILE A 32 6.204 1.920 13.966 1.00 0.00 C ATOM 368 C ILE A 32 6.175 0.624 14.781 1.00 0.00 C ATOM 369 O ILE A 32 6.359 -0.457 14.258 1.00 0.00 O ATOM 370 CB ILE A 32 4.821 2.206 13.373 1.00 0.00 C ATOM 371 CG1 ILE A 32 4.910 3.433 12.465 1.00 0.00 C ATOM 372 CG2 ILE A 32 3.821 2.484 14.494 1.00 0.00 C ATOM 373 CD1 ILE A 32 4.770 3.001 11.008 1.00 0.00 C ATOM 0 H ILE A 32 6.800 1.485 11.965 1.00 0.00 H new ATOM 0 HA ILE A 32 6.490 2.740 14.625 1.00 0.00 H new ATOM 0 HB ILE A 32 4.488 1.340 12.801 1.00 0.00 H new ATOM 0 HG12 ILE A 32 4.126 4.145 12.721 1.00 0.00 H new ATOM 0 HG13 ILE A 32 5.863 3.941 12.615 1.00 0.00 H new ATOM 0 HG21 ILE A 32 2.840 2.687 14.064 1.00 0.00 H new ATOM 0 HG22 ILE A 32 3.758 1.615 15.149 1.00 0.00 H new ATOM 0 HG23 ILE A 32 4.151 3.349 15.069 1.00 0.00 H new ATOM 0 HD11 ILE A 32 4.834 3.876 10.361 1.00 0.00 H new ATOM 0 HD12 ILE A 32 5.570 2.305 10.756 1.00 0.00 H new ATOM 0 HD13 ILE A 32 3.806 2.513 10.864 1.00 0.00 H new ATOM 385 N GLY A 33 5.957 0.729 16.064 1.00 0.00 N ATOM 386 CA GLY A 33 5.927 -0.489 16.927 1.00 0.00 C ATOM 387 C GLY A 33 4.714 -1.360 16.565 1.00 0.00 C ATOM 388 O GLY A 33 4.437 -1.593 15.408 1.00 0.00 O ATOM 0 H GLY A 33 5.798 1.609 16.554 1.00 0.00 H new ATOM 0 HA2 GLY A 33 6.847 -1.060 16.797 1.00 0.00 H new ATOM 0 HA3 GLY A 33 5.877 -0.200 17.977 1.00 0.00 H new ATOM 392 N ILE A 34 3.993 -1.853 17.546 1.00 0.00 N ATOM 393 CA ILE A 34 2.805 -2.712 17.247 1.00 0.00 C ATOM 394 C ILE A 34 1.549 -2.118 17.904 1.00 0.00 C ATOM 395 O ILE A 34 0.567 -1.859 17.242 1.00 0.00 O ATOM 396 CB ILE A 34 3.059 -4.133 17.771 1.00 0.00 C ATOM 397 CG1 ILE A 34 1.843 -5.013 17.476 1.00 0.00 C ATOM 398 CG2 ILE A 34 3.306 -4.099 19.279 1.00 0.00 C ATOM 399 CD1 ILE A 34 2.231 -6.105 16.480 1.00 0.00 C ATOM 0 H ILE A 34 4.177 -1.697 18.537 1.00 0.00 H new ATOM 0 HA ILE A 34 2.647 -2.751 16.169 1.00 0.00 H new ATOM 0 HB ILE A 34 3.938 -4.543 17.273 1.00 0.00 H new ATOM 0 HG12 ILE A 34 1.474 -5.462 18.398 1.00 0.00 H new ATOM 0 HG13 ILE A 34 1.033 -4.407 17.070 1.00 0.00 H new ATOM 0 HG21 ILE A 34 3.485 -5.111 19.641 1.00 0.00 H new ATOM 0 HG22 ILE A 34 4.177 -3.478 19.491 1.00 0.00 H new ATOM 0 HG23 ILE A 34 2.433 -3.683 19.781 1.00 0.00 H new ATOM 0 HD11 ILE A 34 1.364 -6.731 16.271 1.00 0.00 H new ATOM 0 HD12 ILE A 34 2.579 -5.646 15.555 1.00 0.00 H new ATOM 0 HD13 ILE A 34 3.027 -6.717 16.903 1.00 0.00 H new ATOM 411 N LEU A 35 1.562 -1.872 19.188 1.00 0.00 N ATOM 412 CA LEU A 35 0.359 -1.275 19.818 1.00 0.00 C ATOM 413 C LEU A 35 0.569 0.233 19.910 1.00 0.00 C ATOM 414 O LEU A 35 0.273 0.868 20.902 1.00 0.00 O ATOM 415 CB LEU A 35 0.111 -1.870 21.203 1.00 0.00 C ATOM 416 CG LEU A 35 -1.100 -2.800 21.142 1.00 0.00 C ATOM 417 CD1 LEU A 35 -0.822 -4.055 21.970 1.00 0.00 C ATOM 418 CD2 LEU A 35 -2.322 -2.076 21.709 1.00 0.00 C ATOM 0 H LEU A 35 2.344 -2.057 19.816 1.00 0.00 H new ATOM 0 HA LEU A 35 -0.520 -1.495 19.212 1.00 0.00 H new ATOM 0 HB2 LEU A 35 0.990 -2.420 21.538 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -0.063 -1.075 21.928 1.00 0.00 H new ATOM 0 HG LEU A 35 -1.291 -3.084 20.107 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -1.686 -4.718 21.926 1.00 0.00 H new ATOM 0 HD12 LEU A 35 0.051 -4.570 21.569 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -0.633 -3.773 23.006 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -3.188 -2.736 21.667 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -2.130 -1.794 22.744 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -2.520 -1.180 21.120 1.00 0.00 H new ATOM 430 N ASP A 36 1.058 0.802 18.843 1.00 0.00 N ATOM 431 CA ASP A 36 1.279 2.275 18.788 1.00 0.00 C ATOM 432 C ASP A 36 -0.072 2.976 18.650 1.00 0.00 C ATOM 433 O ASP A 36 -0.746 2.833 17.654 1.00 0.00 O ATOM 434 CB ASP A 36 2.115 2.609 17.554 1.00 0.00 C ATOM 435 CG ASP A 36 3.575 2.823 17.959 1.00 0.00 C ATOM 436 OD1 ASP A 36 4.146 1.918 18.545 1.00 0.00 O ATOM 437 OD2 ASP A 36 4.096 3.890 17.679 1.00 0.00 O ATOM 0 H ASP A 36 1.318 0.301 17.994 1.00 0.00 H new ATOM 0 HA ASP A 36 1.789 2.602 19.694 1.00 0.00 H new ATOM 0 HB2 ASP A 36 2.045 1.801 16.826 1.00 0.00 H new ATOM 0 HB3 ASP A 36 1.726 3.506 17.072 1.00 0.00 H new ATOM 442 N ASN A 37 -0.483 3.738 19.617 1.00 0.00 N ATOM 443 CA ASN A 37 -1.796 4.425 19.482 1.00 0.00 C ATOM 444 C ASN A 37 -1.726 5.385 18.292 1.00 0.00 C ATOM 445 O ASN A 37 -0.986 6.344 18.313 1.00 0.00 O ATOM 446 CB ASN A 37 -2.098 5.209 20.759 1.00 0.00 C ATOM 447 CG ASN A 37 -3.484 4.822 21.280 1.00 0.00 C ATOM 448 OD1 ASN A 37 -4.231 5.665 21.738 1.00 0.00 O ATOM 449 ND2 ASN A 37 -3.863 3.574 21.226 1.00 0.00 N ATOM 0 H ASN A 37 0.023 3.916 20.485 1.00 0.00 H new ATOM 0 HA ASN A 37 -2.586 3.691 19.321 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -1.342 4.998 21.515 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -2.059 6.280 20.559 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -4.786 3.306 21.568 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -3.236 2.867 20.842 1.00 0.00 H new ATOM 456 N PHE A 38 -2.477 5.120 17.247 1.00 0.00 N ATOM 457 CA PHE A 38 -2.433 6.030 16.041 1.00 0.00 C ATOM 458 C PHE A 38 -2.329 7.481 16.512 1.00 0.00 C ATOM 459 O PHE A 38 -1.656 8.293 15.908 1.00 0.00 O ATOM 460 CB PHE A 38 -3.726 5.932 15.198 1.00 0.00 C ATOM 461 CG PHE A 38 -3.887 4.577 14.549 1.00 0.00 C ATOM 462 CD1 PHE A 38 -3.171 4.230 13.396 1.00 0.00 C ATOM 463 CD2 PHE A 38 -4.771 3.666 15.112 1.00 0.00 C ATOM 464 CE1 PHE A 38 -3.346 2.964 12.823 1.00 0.00 C ATOM 465 CE2 PHE A 38 -4.949 2.405 14.547 1.00 0.00 C ATOM 466 CZ PHE A 38 -4.236 2.049 13.405 1.00 0.00 C ATOM 0 H PHE A 38 -3.112 4.326 17.171 1.00 0.00 H new ATOM 0 HA PHE A 38 -1.577 5.726 15.439 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -4.588 6.132 15.835 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -3.713 6.702 14.427 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -2.486 4.936 12.950 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -5.327 3.938 15.997 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -2.796 2.692 11.934 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -5.639 1.705 14.994 1.00 0.00 H new ATOM 0 HZ PHE A 38 -4.368 1.070 12.968 1.00 0.00 H new ATOM 563 N SER A 45 -6.920 13.001 11.962 1.00 0.00 N ATOM 564 CA SER A 45 -7.583 11.677 12.132 1.00 0.00 C ATOM 565 C SER A 45 -7.764 11.018 10.762 1.00 0.00 C ATOM 566 O SER A 45 -7.678 9.813 10.624 1.00 0.00 O ATOM 567 CB SER A 45 -8.950 11.871 12.789 1.00 0.00 C ATOM 568 OG SER A 45 -9.259 10.729 13.577 1.00 0.00 O ATOM 0 HA SER A 45 -6.964 11.039 12.764 1.00 0.00 H new ATOM 0 HB2 SER A 45 -8.943 12.766 13.412 1.00 0.00 H new ATOM 0 HB3 SER A 45 -9.715 12.019 12.027 1.00 0.00 H new ATOM 0 HG SER A 45 -10.160 10.413 13.355 1.00 0.00 H new ATOM 574 N LEU A 46 -8.014 11.798 9.746 1.00 0.00 N ATOM 575 CA LEU A 46 -8.197 11.209 8.391 1.00 0.00 C ATOM 576 C LEU A 46 -7.010 10.303 8.071 1.00 0.00 C ATOM 577 O LEU A 46 -7.163 9.247 7.488 1.00 0.00 O ATOM 578 CB LEU A 46 -8.286 12.325 7.349 1.00 0.00 C ATOM 579 CG LEU A 46 -9.313 11.939 6.284 1.00 0.00 C ATOM 580 CD1 LEU A 46 -10.684 11.762 6.936 1.00 0.00 C ATOM 581 CD2 LEU A 46 -9.390 13.041 5.227 1.00 0.00 C ATOM 0 H LEU A 46 -8.099 12.813 9.796 1.00 0.00 H new ATOM 0 HA LEU A 46 -9.118 10.627 8.370 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -8.574 13.262 7.826 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -7.311 12.488 6.889 1.00 0.00 H new ATOM 0 HG LEU A 46 -9.012 11.003 5.813 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -11.415 11.487 6.176 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -10.630 10.976 7.689 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -10.986 12.697 7.408 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -10.122 12.766 4.468 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -9.690 13.977 5.698 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -8.413 13.167 4.760 1.00 0.00 H new ATOM 593 N LYS A 47 -5.826 10.697 8.453 1.00 0.00 N ATOM 594 CA LYS A 47 -4.641 9.843 8.173 1.00 0.00 C ATOM 595 C LYS A 47 -4.937 8.423 8.658 1.00 0.00 C ATOM 596 O LYS A 47 -4.995 7.487 7.880 1.00 0.00 O ATOM 597 CB LYS A 47 -3.420 10.400 8.909 1.00 0.00 C ATOM 598 CG LYS A 47 -2.464 11.035 7.899 1.00 0.00 C ATOM 599 CD LYS A 47 -1.859 12.306 8.496 1.00 0.00 C ATOM 600 CE LYS A 47 -0.436 12.489 7.964 1.00 0.00 C ATOM 601 NZ LYS A 47 -0.488 12.918 6.537 1.00 0.00 N ATOM 0 H LYS A 47 -5.630 11.569 8.944 1.00 0.00 H new ATOM 0 HA LYS A 47 -4.432 9.832 7.103 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -3.732 11.140 9.646 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -2.914 9.602 9.453 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -1.673 10.331 7.639 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -2.996 11.271 6.978 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -2.470 13.170 8.236 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -1.847 12.240 9.584 1.00 0.00 H new ATOM 0 HE2 LYS A 47 0.093 13.233 8.559 1.00 0.00 H new ATOM 0 HE3 LYS A 47 0.120 11.556 8.054 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 0.479 13.058 6.181 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -0.962 12.185 5.971 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -1.017 13.810 6.462 1.00 0.00 H new ATOM 615 N ALA A 48 -5.146 8.249 9.934 1.00 0.00 N ATOM 616 CA ALA A 48 -5.457 6.884 10.428 1.00 0.00 C ATOM 617 C ALA A 48 -6.580 6.326 9.564 1.00 0.00 C ATOM 618 O ALA A 48 -6.526 5.198 9.116 1.00 0.00 O ATOM 619 CB ALA A 48 -5.901 6.930 11.887 1.00 0.00 C ATOM 0 H ALA A 48 -5.115 8.981 10.643 1.00 0.00 H new ATOM 0 HA ALA A 48 -4.570 6.253 10.367 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -6.125 5.920 12.231 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -5.103 7.353 12.497 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -6.793 7.550 11.976 1.00 0.00 H new ATOM 625 N MET A 49 -7.592 7.115 9.294 1.00 0.00 N ATOM 626 CA MET A 49 -8.680 6.605 8.423 1.00 0.00 C ATOM 627 C MET A 49 -8.012 6.064 7.166 1.00 0.00 C ATOM 628 O MET A 49 -8.289 4.974 6.724 1.00 0.00 O ATOM 629 CB MET A 49 -9.664 7.736 8.053 1.00 0.00 C ATOM 630 CG MET A 49 -11.057 7.182 7.649 1.00 0.00 C ATOM 631 SD MET A 49 -10.942 5.468 7.049 1.00 0.00 S ATOM 632 CE MET A 49 -12.692 5.225 6.661 1.00 0.00 C ATOM 0 H MET A 49 -7.706 8.070 9.634 1.00 0.00 H new ATOM 0 HA MET A 49 -9.253 5.832 8.936 1.00 0.00 H new ATOM 0 HB2 MET A 49 -9.774 8.413 8.900 1.00 0.00 H new ATOM 0 HB3 MET A 49 -9.253 8.320 7.230 1.00 0.00 H new ATOM 0 HG2 MET A 49 -11.730 7.225 8.506 1.00 0.00 H new ATOM 0 HG3 MET A 49 -11.490 7.813 6.872 1.00 0.00 H new ATOM 0 HE1 MET A 49 -12.842 4.218 6.271 1.00 0.00 H new ATOM 0 HE2 MET A 49 -13.287 5.356 7.565 1.00 0.00 H new ATOM 0 HE3 MET A 49 -13.003 5.954 5.913 1.00 0.00 H new ATOM 642 N ALA A 50 -7.088 6.804 6.612 1.00 0.00 N ATOM 643 CA ALA A 50 -6.371 6.294 5.417 1.00 0.00 C ATOM 644 C ALA A 50 -5.911 4.876 5.744 1.00 0.00 C ATOM 645 O ALA A 50 -6.037 3.967 4.949 1.00 0.00 O ATOM 646 CB ALA A 50 -5.157 7.180 5.124 1.00 0.00 C ATOM 0 H ALA A 50 -6.804 7.729 6.934 1.00 0.00 H new ATOM 0 HA ALA A 50 -7.018 6.301 4.540 1.00 0.00 H new ATOM 0 HB1 ALA A 50 -4.634 6.802 4.246 1.00 0.00 H new ATOM 0 HB2 ALA A 50 -5.489 8.201 4.937 1.00 0.00 H new ATOM 0 HB3 ALA A 50 -4.483 7.169 5.981 1.00 0.00 H new ATOM 652 N VAL A 51 -5.402 4.681 6.934 1.00 0.00 N ATOM 653 CA VAL A 51 -4.961 3.317 7.340 1.00 0.00 C ATOM 654 C VAL A 51 -6.182 2.400 7.377 1.00 0.00 C ATOM 655 O VAL A 51 -6.286 1.464 6.607 1.00 0.00 O ATOM 656 CB VAL A 51 -4.326 3.372 8.731 1.00 0.00 C ATOM 657 CG1 VAL A 51 -3.549 2.080 8.986 1.00 0.00 C ATOM 658 CG2 VAL A 51 -3.373 4.566 8.814 1.00 0.00 C ATOM 0 H VAL A 51 -5.274 5.407 7.639 1.00 0.00 H new ATOM 0 HA VAL A 51 -4.228 2.939 6.628 1.00 0.00 H new ATOM 0 HB VAL A 51 -5.108 3.482 9.482 1.00 0.00 H new ATOM 0 HG11 VAL A 51 -3.096 2.117 9.977 1.00 0.00 H new ATOM 0 HG12 VAL A 51 -4.229 1.230 8.930 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -2.768 1.971 8.234 1.00 0.00 H new ATOM 0 HG21 VAL A 51 -2.922 4.603 9.806 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -2.590 4.460 8.063 1.00 0.00 H new ATOM 0 HG23 VAL A 51 -3.927 5.487 8.633 1.00 0.00 H new ATOM 668 N ALA A 52 -7.115 2.667 8.254 1.00 0.00 N ATOM 669 CA ALA A 52 -8.334 1.813 8.314 1.00 0.00 C ATOM 670 C ALA A 52 -8.820 1.591 6.886 1.00 0.00 C ATOM 671 O ALA A 52 -9.207 0.503 6.507 1.00 0.00 O ATOM 672 CB ALA A 52 -9.420 2.519 9.124 1.00 0.00 C ATOM 0 H ALA A 52 -7.085 3.434 8.926 1.00 0.00 H new ATOM 0 HA ALA A 52 -8.108 0.860 8.792 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -10.310 1.891 9.165 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -9.058 2.702 10.136 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -9.668 3.469 8.650 1.00 0.00 H new ATOM 678 N ALA A 53 -8.764 2.617 6.083 1.00 0.00 N ATOM 679 CA ALA A 53 -9.176 2.474 4.668 1.00 0.00 C ATOM 680 C ALA A 53 -8.220 1.481 4.019 1.00 0.00 C ATOM 681 O ALA A 53 -8.628 0.549 3.359 1.00 0.00 O ATOM 682 CB ALA A 53 -9.081 3.827 3.961 1.00 0.00 C ATOM 0 H ALA A 53 -8.449 3.549 6.351 1.00 0.00 H new ATOM 0 HA ALA A 53 -10.206 2.124 4.596 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -9.385 3.716 2.920 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -9.737 4.543 4.456 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -8.053 4.188 4.002 1.00 0.00 H new ATOM 688 N GLN A 54 -6.942 1.653 4.239 1.00 0.00 N ATOM 689 CA GLN A 54 -5.966 0.693 3.669 1.00 0.00 C ATOM 690 C GLN A 54 -6.439 -0.709 4.038 1.00 0.00 C ATOM 691 O GLN A 54 -6.196 -1.672 3.336 1.00 0.00 O ATOM 692 CB GLN A 54 -4.583 0.955 4.272 1.00 0.00 C ATOM 693 CG GLN A 54 -3.502 0.477 3.305 1.00 0.00 C ATOM 694 CD GLN A 54 -3.117 1.619 2.361 1.00 0.00 C ATOM 695 OE1 GLN A 54 -3.973 2.277 1.802 1.00 0.00 O ATOM 696 NE2 GLN A 54 -1.855 1.883 2.155 1.00 0.00 N ATOM 0 H GLN A 54 -6.539 2.414 4.786 1.00 0.00 H new ATOM 0 HA GLN A 54 -5.897 0.800 2.586 1.00 0.00 H new ATOM 0 HB2 GLN A 54 -4.459 2.019 4.474 1.00 0.00 H new ATOM 0 HB3 GLN A 54 -4.487 0.436 5.226 1.00 0.00 H new ATOM 0 HG2 GLN A 54 -2.627 0.140 3.860 1.00 0.00 H new ATOM 0 HG3 GLN A 54 -3.864 -0.376 2.731 1.00 0.00 H new ATOM 0 HE21 GLN A 54 -1.136 1.332 2.623 1.00 0.00 H new ATOM 0 HE22 GLN A 54 -1.588 2.640 1.526 1.00 0.00 H new ATOM 705 N VAL A 55 -7.135 -0.818 5.137 1.00 0.00 N ATOM 706 CA VAL A 55 -7.657 -2.140 5.568 1.00 0.00 C ATOM 707 C VAL A 55 -8.858 -2.506 4.698 1.00 0.00 C ATOM 708 O VAL A 55 -8.838 -3.480 3.977 1.00 0.00 O ATOM 709 CB VAL A 55 -8.094 -2.065 7.030 1.00 0.00 C ATOM 710 CG1 VAL A 55 -8.247 -3.480 7.582 1.00 0.00 C ATOM 711 CG2 VAL A 55 -7.037 -1.309 7.838 1.00 0.00 C ATOM 0 H VAL A 55 -7.364 -0.041 5.757 1.00 0.00 H new ATOM 0 HA VAL A 55 -6.878 -2.896 5.463 1.00 0.00 H new ATOM 0 HB VAL A 55 -9.047 -1.541 7.103 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -8.559 -3.432 8.625 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -8.998 -4.017 7.003 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -7.293 -4.003 7.512 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -7.347 -1.254 8.882 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -6.083 -1.833 7.770 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -6.927 -0.301 7.439 1.00 0.00 H new ATOM 721 N HIS A 56 -9.905 -1.729 4.750 1.00 0.00 N ATOM 722 CA HIS A 56 -11.098 -2.037 3.912 1.00 0.00 C ATOM 723 C HIS A 56 -10.655 -2.170 2.456 1.00 0.00 C ATOM 724 O HIS A 56 -11.138 -3.010 1.723 1.00 0.00 O ATOM 725 CB HIS A 56 -12.118 -0.901 4.040 1.00 0.00 C ATOM 726 CG HIS A 56 -13.319 -1.203 3.188 1.00 0.00 C ATOM 727 ND1 HIS A 56 -13.754 -0.343 2.192 1.00 0.00 N ATOM 728 CD2 HIS A 56 -14.187 -2.266 3.170 1.00 0.00 C ATOM 729 CE1 HIS A 56 -14.839 -0.898 1.622 1.00 0.00 C ATOM 730 NE2 HIS A 56 -15.146 -2.072 2.181 1.00 0.00 N ATOM 0 H HIS A 56 -9.986 -0.897 5.334 1.00 0.00 H new ATOM 0 HA HIS A 56 -11.557 -2.968 4.244 1.00 0.00 H new ATOM 0 HB2 HIS A 56 -12.418 -0.784 5.081 1.00 0.00 H new ATOM 0 HB3 HIS A 56 -11.668 0.042 3.730 1.00 0.00 H new ATOM 0 HD2 HIS A 56 -14.134 -3.123 3.825 1.00 0.00 H new ATOM 0 HE1 HIS A 56 -15.394 -0.449 0.811 1.00 0.00 H new ATOM 0 HE2 HIS A 56 -15.917 -2.692 1.935 1.00 0.00 H new ATOM 738 N ARG A 57 -9.729 -1.353 2.034 1.00 0.00 N ATOM 739 CA ARG A 57 -9.242 -1.441 0.630 1.00 0.00 C ATOM 740 C ARG A 57 -8.450 -2.738 0.469 1.00 0.00 C ATOM 741 O ARG A 57 -8.526 -3.405 -0.544 1.00 0.00 O ATOM 742 CB ARG A 57 -8.340 -0.244 0.324 1.00 0.00 C ATOM 743 CG ARG A 57 -9.143 1.051 0.455 1.00 0.00 C ATOM 744 CD ARG A 57 -8.442 2.168 -0.320 1.00 0.00 C ATOM 745 NE ARG A 57 -9.459 2.991 -1.035 1.00 0.00 N ATOM 746 CZ ARG A 57 -9.419 4.293 -0.956 1.00 0.00 C ATOM 747 NH1 ARG A 57 -8.407 4.946 -1.458 1.00 0.00 N ATOM 748 NH2 ARG A 57 -10.392 4.943 -0.379 1.00 0.00 N ATOM 0 H ARG A 57 -9.289 -0.629 2.602 1.00 0.00 H new ATOM 0 HA ARG A 57 -10.086 -1.433 -0.060 1.00 0.00 H new ATOM 0 HB2 ARG A 57 -7.493 -0.229 1.010 1.00 0.00 H new ATOM 0 HB3 ARG A 57 -7.933 -0.331 -0.683 1.00 0.00 H new ATOM 0 HG2 ARG A 57 -10.153 0.906 0.071 1.00 0.00 H new ATOM 0 HG3 ARG A 57 -9.239 1.327 1.505 1.00 0.00 H new ATOM 0 HD2 ARG A 57 -7.867 2.794 0.363 1.00 0.00 H new ATOM 0 HD3 ARG A 57 -7.736 1.743 -1.033 1.00 0.00 H new ATOM 0 HE ARG A 57 -10.187 2.536 -1.586 1.00 0.00 H new ATOM 0 HH11 ARG A 57 -7.647 4.439 -1.912 1.00 0.00 H new ATOM 0 HH12 ARG A 57 -8.376 5.964 -1.396 1.00 0.00 H new ATOM 0 HH21 ARG A 57 -11.185 4.434 0.011 1.00 0.00 H new ATOM 0 HH22 ARG A 57 -10.360 5.961 -0.318 1.00 0.00 H new ATOM 762 N GLU A 58 -7.695 -3.106 1.470 1.00 0.00 N ATOM 763 CA GLU A 58 -6.905 -4.364 1.385 1.00 0.00 C ATOM 764 C GLU A 58 -7.848 -5.554 1.563 1.00 0.00 C ATOM 765 O GLU A 58 -7.944 -6.417 0.712 1.00 0.00 O ATOM 766 CB GLU A 58 -5.842 -4.375 2.492 1.00 0.00 C ATOM 767 CG GLU A 58 -4.515 -3.802 1.969 1.00 0.00 C ATOM 768 CD GLU A 58 -4.775 -2.698 0.936 1.00 0.00 C ATOM 769 OE1 GLU A 58 -4.919 -3.027 -0.230 1.00 0.00 O ATOM 770 OE2 GLU A 58 -4.829 -1.546 1.329 1.00 0.00 O ATOM 0 H GLU A 58 -7.593 -2.588 2.343 1.00 0.00 H new ATOM 0 HA GLU A 58 -6.412 -4.429 0.415 1.00 0.00 H new ATOM 0 HB2 GLU A 58 -6.188 -3.788 3.343 1.00 0.00 H new ATOM 0 HB3 GLU A 58 -5.690 -5.394 2.848 1.00 0.00 H new ATOM 0 HG2 GLU A 58 -3.933 -3.401 2.799 1.00 0.00 H new ATOM 0 HG3 GLU A 58 -3.921 -4.597 1.518 1.00 0.00 H new ATOM 777 N TYR A 59 -8.561 -5.600 2.657 1.00 0.00 N ATOM 778 CA TYR A 59 -9.510 -6.725 2.882 1.00 0.00 C ATOM 779 C TYR A 59 -10.924 -6.160 3.005 1.00 0.00 C ATOM 780 O TYR A 59 -11.132 -4.964 3.008 1.00 0.00 O ATOM 781 CB TYR A 59 -9.179 -7.467 4.183 1.00 0.00 C ATOM 782 CG TYR A 59 -7.774 -7.155 4.632 1.00 0.00 C ATOM 783 CD1 TYR A 59 -7.507 -5.943 5.278 1.00 0.00 C ATOM 784 CD2 TYR A 59 -6.745 -8.077 4.418 1.00 0.00 C ATOM 785 CE1 TYR A 59 -6.212 -5.651 5.710 1.00 0.00 C ATOM 786 CE2 TYR A 59 -5.446 -7.786 4.848 1.00 0.00 C ATOM 787 CZ TYR A 59 -5.178 -6.572 5.495 1.00 0.00 C ATOM 788 OH TYR A 59 -3.899 -6.285 5.922 1.00 0.00 O ATOM 0 H TYR A 59 -8.526 -4.906 3.404 1.00 0.00 H new ATOM 0 HA TYR A 59 -9.432 -7.417 2.043 1.00 0.00 H new ATOM 0 HB2 TYR A 59 -9.887 -7.181 4.961 1.00 0.00 H new ATOM 0 HB3 TYR A 59 -9.288 -8.541 4.033 1.00 0.00 H new ATOM 0 HD1 TYR A 59 -8.304 -5.233 5.443 1.00 0.00 H new ATOM 0 HD2 TYR A 59 -6.953 -9.013 3.921 1.00 0.00 H new ATOM 0 HE1 TYR A 59 -6.007 -4.716 6.210 1.00 0.00 H new ATOM 0 HE2 TYR A 59 -4.650 -8.497 4.681 1.00 0.00 H new ATOM 0 HH TYR A 59 -3.304 -7.030 5.695 1.00 0.00 H new ATOM 798 N GLN A 60 -11.890 -7.018 3.143 1.00 0.00 N ATOM 799 CA GLN A 60 -13.292 -6.558 3.308 1.00 0.00 C ATOM 800 C GLN A 60 -13.688 -6.807 4.759 1.00 0.00 C ATOM 801 O GLN A 60 -14.759 -7.297 5.056 1.00 0.00 O ATOM 802 CB GLN A 60 -14.211 -7.350 2.376 1.00 0.00 C ATOM 803 CG GLN A 60 -13.838 -7.058 0.922 1.00 0.00 C ATOM 804 CD GLN A 60 -14.966 -6.273 0.253 1.00 0.00 C ATOM 805 OE1 GLN A 60 -14.823 -5.099 -0.028 1.00 0.00 O ATOM 806 NE2 GLN A 60 -16.092 -6.876 -0.017 1.00 0.00 N ATOM 0 H GLN A 60 -11.767 -8.031 3.149 1.00 0.00 H new ATOM 0 HA GLN A 60 -13.381 -5.500 3.061 1.00 0.00 H new ATOM 0 HB2 GLN A 60 -14.120 -8.417 2.579 1.00 0.00 H new ATOM 0 HB3 GLN A 60 -15.251 -7.079 2.557 1.00 0.00 H new ATOM 0 HG2 GLN A 60 -12.910 -6.488 0.881 1.00 0.00 H new ATOM 0 HG3 GLN A 60 -13.663 -7.991 0.386 1.00 0.00 H new ATOM 0 HE21 GLN A 60 -16.212 -7.861 0.219 1.00 0.00 H new ATOM 0 HE22 GLN A 60 -16.851 -6.362 -0.464 1.00 0.00 H new ATOM 815 N VAL A 61 -12.805 -6.483 5.663 1.00 0.00 N ATOM 816 CA VAL A 61 -13.081 -6.702 7.108 1.00 0.00 C ATOM 817 C VAL A 61 -13.664 -5.427 7.714 1.00 0.00 C ATOM 818 O VAL A 61 -13.493 -4.346 7.187 1.00 0.00 O ATOM 819 CB VAL A 61 -11.771 -7.049 7.810 1.00 0.00 C ATOM 820 CG1 VAL A 61 -12.056 -7.579 9.214 1.00 0.00 C ATOM 821 CG2 VAL A 61 -11.022 -8.115 7.003 1.00 0.00 C ATOM 0 H VAL A 61 -11.894 -6.071 5.458 1.00 0.00 H new ATOM 0 HA VAL A 61 -13.795 -7.516 7.232 1.00 0.00 H new ATOM 0 HB VAL A 61 -11.158 -6.151 7.884 1.00 0.00 H new ATOM 0 HG11 VAL A 61 -11.116 -7.824 9.708 1.00 0.00 H new ATOM 0 HG12 VAL A 61 -12.581 -6.818 9.791 1.00 0.00 H new ATOM 0 HG13 VAL A 61 -12.675 -8.474 9.146 1.00 0.00 H new ATOM 0 HG21 VAL A 61 -10.087 -8.362 7.506 1.00 0.00 H new ATOM 0 HG22 VAL A 61 -11.638 -9.011 6.923 1.00 0.00 H new ATOM 0 HG23 VAL A 61 -10.808 -7.732 6.005 1.00 0.00 H new ATOM 831 N GLU A 62 -14.354 -5.541 8.815 1.00 0.00 N ATOM 832 CA GLU A 62 -14.948 -4.331 9.447 1.00 0.00 C ATOM 833 C GLU A 62 -13.834 -3.472 10.047 1.00 0.00 C ATOM 834 O GLU A 62 -13.343 -3.740 11.126 1.00 0.00 O ATOM 835 CB GLU A 62 -15.918 -4.752 10.551 1.00 0.00 C ATOM 836 CG GLU A 62 -16.635 -3.516 11.098 1.00 0.00 C ATOM 837 CD GLU A 62 -18.134 -3.802 11.204 1.00 0.00 C ATOM 838 OE1 GLU A 62 -18.507 -4.956 11.075 1.00 0.00 O ATOM 839 OE2 GLU A 62 -18.883 -2.862 11.413 1.00 0.00 O ATOM 0 H GLU A 62 -14.532 -6.419 9.303 1.00 0.00 H new ATOM 0 HA GLU A 62 -15.486 -3.756 8.693 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -16.645 -5.464 10.159 1.00 0.00 H new ATOM 0 HB3 GLU A 62 -15.378 -5.256 11.352 1.00 0.00 H new ATOM 0 HG2 GLU A 62 -16.234 -3.253 12.077 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -16.462 -2.662 10.443 1.00 0.00 H new ATOM 846 N LEU A 63 -13.433 -2.440 9.358 1.00 0.00 N ATOM 847 CA LEU A 63 -12.351 -1.564 9.887 1.00 0.00 C ATOM 848 C LEU A 63 -12.756 -0.097 9.710 1.00 0.00 C ATOM 849 O LEU A 63 -12.171 0.616 8.920 1.00 0.00 O ATOM 850 CB LEU A 63 -11.053 -1.836 9.121 1.00 0.00 C ATOM 851 CG LEU A 63 -9.839 -1.631 10.039 1.00 0.00 C ATOM 852 CD1 LEU A 63 -10.066 -0.426 10.954 1.00 0.00 C ATOM 853 CD2 LEU A 63 -9.624 -2.883 10.893 1.00 0.00 C ATOM 0 H LEU A 63 -13.808 -2.165 8.450 1.00 0.00 H new ATOM 0 HA LEU A 63 -12.195 -1.773 10.945 1.00 0.00 H new ATOM 0 HB2 LEU A 63 -11.057 -2.855 8.735 1.00 0.00 H new ATOM 0 HB3 LEU A 63 -10.984 -1.170 8.261 1.00 0.00 H new ATOM 0 HG LEU A 63 -8.958 -1.450 9.423 1.00 0.00 H new ATOM 0 HD11 LEU A 63 -9.198 -0.291 11.600 1.00 0.00 H new ATOM 0 HD12 LEU A 63 -10.210 0.469 10.348 1.00 0.00 H new ATOM 0 HD13 LEU A 63 -10.951 -0.596 11.567 1.00 0.00 H new ATOM 0 HD21 LEU A 63 -8.762 -2.736 11.544 1.00 0.00 H new ATOM 0 HD22 LEU A 63 -10.510 -3.066 11.500 1.00 0.00 H new ATOM 0 HD23 LEU A 63 -9.446 -3.740 10.244 1.00 0.00 H new ATOM 865 N PRO A 64 -13.755 0.307 10.455 1.00 0.00 N ATOM 866 CA PRO A 64 -14.282 1.682 10.412 1.00 0.00 C ATOM 867 C PRO A 64 -13.417 2.601 11.280 1.00 0.00 C ATOM 868 O PRO A 64 -12.347 2.227 11.714 1.00 0.00 O ATOM 869 CB PRO A 64 -15.683 1.542 11.010 1.00 0.00 C ATOM 870 CG PRO A 64 -15.664 0.257 11.876 1.00 0.00 C ATOM 871 CD PRO A 64 -14.454 -0.576 11.408 1.00 0.00 C ATOM 0 HA PRO A 64 -14.289 2.113 9.411 1.00 0.00 H new ATOM 0 HB2 PRO A 64 -15.936 2.413 11.614 1.00 0.00 H new ATOM 0 HB3 PRO A 64 -16.435 1.469 10.224 1.00 0.00 H new ATOM 0 HG2 PRO A 64 -15.577 0.505 12.934 1.00 0.00 H new ATOM 0 HG3 PRO A 64 -16.590 -0.305 11.755 1.00 0.00 H new ATOM 0 HD2 PRO A 64 -13.810 -0.848 12.244 1.00 0.00 H new ATOM 0 HD3 PRO A 64 -14.770 -1.505 10.933 1.00 0.00 H new ATOM 879 N LEU A 65 -13.874 3.795 11.547 1.00 0.00 N ATOM 880 CA LEU A 65 -13.069 4.713 12.399 1.00 0.00 C ATOM 881 C LEU A 65 -13.440 4.497 13.865 1.00 0.00 C ATOM 882 O LEU A 65 -12.593 4.534 14.734 1.00 0.00 O ATOM 883 CB LEU A 65 -13.325 6.176 12.000 1.00 0.00 C ATOM 884 CG LEU A 65 -12.621 6.538 10.670 1.00 0.00 C ATOM 885 CD1 LEU A 65 -11.973 7.914 10.805 1.00 0.00 C ATOM 886 CD2 LEU A 65 -11.526 5.524 10.310 1.00 0.00 C ATOM 0 H LEU A 65 -14.762 4.171 11.215 1.00 0.00 H new ATOM 0 HA LEU A 65 -12.010 4.498 12.256 1.00 0.00 H new ATOM 0 HB2 LEU A 65 -14.397 6.344 11.902 1.00 0.00 H new ATOM 0 HB3 LEU A 65 -12.970 6.836 12.791 1.00 0.00 H new ATOM 0 HG LEU A 65 -13.375 6.531 9.883 1.00 0.00 H new ATOM 0 HD11 LEU A 65 -11.475 8.175 9.871 1.00 0.00 H new ATOM 0 HD12 LEU A 65 -12.739 8.657 11.028 1.00 0.00 H new ATOM 0 HD13 LEU A 65 -11.241 7.894 11.613 1.00 0.00 H new ATOM 0 HD21 LEU A 65 -11.056 5.814 9.370 1.00 0.00 H new ATOM 0 HD22 LEU A 65 -10.775 5.504 11.100 1.00 0.00 H new ATOM 0 HD23 LEU A 65 -11.968 4.533 10.204 1.00 0.00 H new ATOM 898 N LYS A 66 -14.689 4.249 14.157 1.00 0.00 N ATOM 899 CA LYS A 66 -15.060 4.011 15.578 1.00 0.00 C ATOM 900 C LYS A 66 -14.211 2.851 16.089 1.00 0.00 C ATOM 901 O LYS A 66 -13.745 2.852 17.211 1.00 0.00 O ATOM 902 CB LYS A 66 -16.550 3.663 15.688 1.00 0.00 C ATOM 903 CG LYS A 66 -16.864 2.444 14.816 1.00 0.00 C ATOM 904 CD LYS A 66 -18.256 1.916 15.163 1.00 0.00 C ATOM 905 CE LYS A 66 -18.846 1.194 13.951 1.00 0.00 C ATOM 906 NZ LYS A 66 -19.407 -0.118 14.380 1.00 0.00 N ATOM 0 H LYS A 66 -15.455 4.202 13.485 1.00 0.00 H new ATOM 0 HA LYS A 66 -14.881 4.907 16.172 1.00 0.00 H new ATOM 0 HB2 LYS A 66 -16.809 3.455 16.726 1.00 0.00 H new ATOM 0 HB3 LYS A 66 -17.156 4.513 15.373 1.00 0.00 H new ATOM 0 HG2 LYS A 66 -16.819 2.716 13.761 1.00 0.00 H new ATOM 0 HG3 LYS A 66 -16.118 1.666 14.977 1.00 0.00 H new ATOM 0 HD2 LYS A 66 -18.197 1.235 16.012 1.00 0.00 H new ATOM 0 HD3 LYS A 66 -18.905 2.740 15.460 1.00 0.00 H new ATOM 0 HE2 LYS A 66 -19.626 1.804 13.495 1.00 0.00 H new ATOM 0 HE3 LYS A 66 -18.076 1.043 13.194 1.00 0.00 H new ATOM 0 HZ1 LYS A 66 -19.809 -0.610 13.556 1.00 0.00 H new ATOM 0 HZ2 LYS A 66 -18.652 -0.699 14.796 1.00 0.00 H new ATOM 0 HZ3 LYS A 66 -20.153 0.038 15.088 1.00 0.00 H new ATOM 920 N VAL A 67 -13.978 1.873 15.255 1.00 0.00 N ATOM 921 CA VAL A 67 -13.127 0.729 15.671 1.00 0.00 C ATOM 922 C VAL A 67 -11.697 1.247 15.792 1.00 0.00 C ATOM 923 O VAL A 67 -11.027 1.026 16.781 1.00 0.00 O ATOM 924 CB VAL A 67 -13.206 -0.380 14.620 1.00 0.00 C ATOM 925 CG1 VAL A 67 -12.166 -1.460 14.923 1.00 0.00 C ATOM 926 CG2 VAL A 67 -14.604 -1.003 14.652 1.00 0.00 C ATOM 0 H VAL A 67 -14.342 1.820 14.304 1.00 0.00 H new ATOM 0 HA VAL A 67 -13.462 0.316 16.623 1.00 0.00 H new ATOM 0 HB VAL A 67 -13.008 0.042 13.635 1.00 0.00 H new ATOM 0 HG11 VAL A 67 -12.228 -2.246 14.171 1.00 0.00 H new ATOM 0 HG12 VAL A 67 -11.169 -1.020 14.906 1.00 0.00 H new ATOM 0 HG13 VAL A 67 -12.359 -1.885 15.908 1.00 0.00 H new ATOM 0 HG21 VAL A 67 -14.667 -1.794 13.905 1.00 0.00 H new ATOM 0 HG22 VAL A 67 -14.793 -1.421 15.641 1.00 0.00 H new ATOM 0 HG23 VAL A 67 -15.349 -0.238 14.433 1.00 0.00 H new ATOM 936 N LEU A 68 -11.241 1.976 14.808 1.00 0.00 N ATOM 937 CA LEU A 68 -9.873 2.547 14.896 1.00 0.00 C ATOM 938 C LEU A 68 -9.804 3.341 16.198 1.00 0.00 C ATOM 939 O LEU A 68 -8.806 3.352 16.875 1.00 0.00 O ATOM 940 CB LEU A 68 -9.609 3.474 13.699 1.00 0.00 C ATOM 941 CG LEU A 68 -8.114 3.469 13.352 1.00 0.00 C ATOM 942 CD1 LEU A 68 -7.884 2.649 12.082 1.00 0.00 C ATOM 943 CD2 LEU A 68 -7.633 4.902 13.102 1.00 0.00 C ATOM 0 H LEU A 68 -11.755 2.197 13.955 1.00 0.00 H new ATOM 0 HA LEU A 68 -9.121 1.758 14.880 1.00 0.00 H new ATOM 0 HB2 LEU A 68 -10.192 3.145 12.838 1.00 0.00 H new ATOM 0 HB3 LEU A 68 -9.933 4.488 13.935 1.00 0.00 H new ATOM 0 HG LEU A 68 -7.561 3.033 14.184 1.00 0.00 H new ATOM 0 HD11 LEU A 68 -6.822 2.647 11.838 1.00 0.00 H new ATOM 0 HD12 LEU A 68 -8.221 1.625 12.244 1.00 0.00 H new ATOM 0 HD13 LEU A 68 -8.445 3.090 11.258 1.00 0.00 H new ATOM 0 HD21 LEU A 68 -6.571 4.892 12.856 1.00 0.00 H new ATOM 0 HD22 LEU A 68 -8.193 5.334 12.273 1.00 0.00 H new ATOM 0 HD23 LEU A 68 -7.792 5.501 13.999 1.00 0.00 H new ATOM 955 N PHE A 69 -10.883 3.984 16.567 1.00 0.00 N ATOM 956 CA PHE A 69 -10.886 4.753 17.842 1.00 0.00 C ATOM 957 C PHE A 69 -10.961 3.768 19.011 1.00 0.00 C ATOM 958 O PHE A 69 -10.314 3.938 20.025 1.00 0.00 O ATOM 959 CB PHE A 69 -12.088 5.697 17.880 1.00 0.00 C ATOM 960 CG PHE A 69 -11.737 6.983 17.168 1.00 0.00 C ATOM 961 CD1 PHE A 69 -10.520 7.620 17.437 1.00 0.00 C ATOM 962 CD2 PHE A 69 -12.627 7.538 16.240 1.00 0.00 C ATOM 963 CE1 PHE A 69 -10.193 8.811 16.779 1.00 0.00 C ATOM 964 CE2 PHE A 69 -12.298 8.729 15.582 1.00 0.00 C ATOM 965 CZ PHE A 69 -11.081 9.366 15.851 1.00 0.00 C ATOM 0 H PHE A 69 -11.757 4.008 16.041 1.00 0.00 H new ATOM 0 HA PHE A 69 -9.975 5.346 17.916 1.00 0.00 H new ATOM 0 HB2 PHE A 69 -12.949 5.228 17.404 1.00 0.00 H new ATOM 0 HB3 PHE A 69 -12.369 5.905 18.912 1.00 0.00 H new ATOM 0 HD1 PHE A 69 -9.833 7.192 18.152 1.00 0.00 H new ATOM 0 HD2 PHE A 69 -13.566 7.048 16.032 1.00 0.00 H new ATOM 0 HE1 PHE A 69 -9.254 9.302 16.988 1.00 0.00 H new ATOM 0 HE2 PHE A 69 -12.984 9.157 14.866 1.00 0.00 H new ATOM 0 HZ PHE A 69 -10.828 10.285 15.343 1.00 0.00 H new ATOM 975 N ALA A 70 -11.739 2.727 18.865 1.00 0.00 N ATOM 976 CA ALA A 70 -11.852 1.712 19.952 1.00 0.00 C ATOM 977 C ALA A 70 -10.500 1.031 20.133 1.00 0.00 C ATOM 978 O ALA A 70 -10.020 0.840 21.232 1.00 0.00 O ATOM 979 CB ALA A 70 -12.876 0.646 19.550 1.00 0.00 C ATOM 0 H ALA A 70 -12.303 2.536 18.036 1.00 0.00 H new ATOM 0 HA ALA A 70 -12.163 2.201 20.875 1.00 0.00 H new ATOM 0 HB1 ALA A 70 -12.959 -0.096 20.344 1.00 0.00 H new ATOM 0 HB2 ALA A 70 -13.846 1.116 19.389 1.00 0.00 H new ATOM 0 HB3 ALA A 70 -12.552 0.159 18.630 1.00 0.00 H new ATOM 985 N GLN A 71 -9.900 0.654 19.045 1.00 0.00 N ATOM 986 CA GLN A 71 -8.588 -0.036 19.099 1.00 0.00 C ATOM 987 C GLN A 71 -7.691 0.595 18.037 1.00 0.00 C ATOM 988 O GLN A 71 -7.410 -0.006 17.020 1.00 0.00 O ATOM 989 CB GLN A 71 -8.767 -1.542 18.812 1.00 0.00 C ATOM 990 CG GLN A 71 -10.260 -1.936 18.850 1.00 0.00 C ATOM 991 CD GLN A 71 -10.586 -2.869 17.688 1.00 0.00 C ATOM 992 OE1 GLN A 71 -9.727 -3.567 17.187 1.00 0.00 O ATOM 993 NE2 GLN A 71 -11.811 -2.907 17.238 1.00 0.00 N ATOM 0 H GLN A 71 -10.269 0.797 18.105 1.00 0.00 H new ATOM 0 HA GLN A 71 -8.143 0.069 20.088 1.00 0.00 H new ATOM 0 HB2 GLN A 71 -8.348 -1.783 17.835 1.00 0.00 H new ATOM 0 HB3 GLN A 71 -8.214 -2.125 19.548 1.00 0.00 H new ATOM 0 HG2 GLN A 71 -10.491 -2.426 19.796 1.00 0.00 H new ATOM 0 HG3 GLN A 71 -10.881 -1.042 18.794 1.00 0.00 H new ATOM 0 HE21 GLN A 71 -12.529 -2.319 17.662 1.00 0.00 H new ATOM 0 HE22 GLN A 71 -12.050 -3.525 16.462 1.00 0.00 H new ATOM 1002 N PRO A 72 -7.291 1.813 18.302 1.00 0.00 N ATOM 1003 CA PRO A 72 -6.450 2.591 17.384 1.00 0.00 C ATOM 1004 C PRO A 72 -5.000 2.119 17.390 1.00 0.00 C ATOM 1005 O PRO A 72 -4.105 2.885 17.686 1.00 0.00 O ATOM 1006 CB PRO A 72 -6.544 4.026 17.929 1.00 0.00 C ATOM 1007 CG PRO A 72 -6.977 3.905 19.407 1.00 0.00 C ATOM 1008 CD PRO A 72 -7.636 2.521 19.556 1.00 0.00 C ATOM 0 HA PRO A 72 -6.783 2.493 16.351 1.00 0.00 H new ATOM 0 HB2 PRO A 72 -5.584 4.536 17.846 1.00 0.00 H new ATOM 0 HB3 PRO A 72 -7.266 4.611 17.360 1.00 0.00 H new ATOM 0 HG2 PRO A 72 -6.119 4.000 20.072 1.00 0.00 H new ATOM 0 HG3 PRO A 72 -7.676 4.698 19.673 1.00 0.00 H new ATOM 0 HD2 PRO A 72 -7.255 1.991 20.429 1.00 0.00 H new ATOM 0 HD3 PRO A 72 -8.716 2.606 19.680 1.00 0.00 H new ATOM 1016 N THR A 73 -4.733 0.888 17.055 1.00 0.00 N ATOM 1017 CA THR A 73 -3.310 0.477 17.053 1.00 0.00 C ATOM 1018 C THR A 73 -3.032 -0.677 16.070 1.00 0.00 C ATOM 1019 O THR A 73 -3.938 -1.294 15.551 1.00 0.00 O ATOM 1020 CB THR A 73 -2.906 0.120 18.475 1.00 0.00 C ATOM 1021 OG1 THR A 73 -1.513 0.246 18.590 1.00 0.00 O ATOM 1022 CG2 THR A 73 -3.329 -1.299 18.825 1.00 0.00 C ATOM 0 H THR A 73 -5.413 0.174 16.792 1.00 0.00 H new ATOM 0 HA THR A 73 -2.702 1.310 16.701 1.00 0.00 H new ATOM 0 HB THR A 73 -3.406 0.797 19.168 1.00 0.00 H new ATOM 0 HG1 THR A 73 -1.156 0.680 17.787 1.00 0.00 H new ATOM 0 HG21 THR A 73 -3.027 -1.527 19.847 1.00 0.00 H new ATOM 0 HG22 THR A 73 -4.412 -1.388 18.738 1.00 0.00 H new ATOM 0 HG23 THR A 73 -2.851 -2.000 18.141 1.00 0.00 H new ATOM 1030 N ILE A 74 -1.768 -0.949 15.803 1.00 0.00 N ATOM 1031 CA ILE A 74 -1.397 -2.039 14.836 1.00 0.00 C ATOM 1032 C ILE A 74 -1.865 -3.405 15.337 1.00 0.00 C ATOM 1033 O ILE A 74 -2.780 -3.994 14.796 1.00 0.00 O ATOM 1034 CB ILE A 74 0.126 -2.111 14.635 1.00 0.00 C ATOM 1035 CG1 ILE A 74 0.756 -0.717 14.704 1.00 0.00 C ATOM 1036 CG2 ILE A 74 0.420 -2.719 13.264 1.00 0.00 C ATOM 1037 CD1 ILE A 74 2.244 -0.818 14.376 1.00 0.00 C ATOM 0 H ILE A 74 -0.975 -0.459 16.217 1.00 0.00 H new ATOM 0 HA ILE A 74 -1.888 -1.797 13.893 1.00 0.00 H new ATOM 0 HB ILE A 74 0.551 -2.726 15.428 1.00 0.00 H new ATOM 0 HG12 ILE A 74 0.262 -0.047 14.001 1.00 0.00 H new ATOM 0 HG13 ILE A 74 0.619 -0.293 15.699 1.00 0.00 H new ATOM 0 HG21 ILE A 74 1.498 -2.773 13.114 1.00 0.00 H new ATOM 0 HG22 ILE A 74 -0.005 -3.721 13.212 1.00 0.00 H new ATOM 0 HG23 ILE A 74 -0.024 -2.096 12.487 1.00 0.00 H new ATOM 0 HD11 ILE A 74 2.695 0.173 14.424 1.00 0.00 H new ATOM 0 HD12 ILE A 74 2.732 -1.474 15.097 1.00 0.00 H new ATOM 0 HD13 ILE A 74 2.369 -1.225 13.372 1.00 0.00 H new ATOM 1049 N LYS A 75 -1.218 -3.926 16.349 1.00 0.00 N ATOM 1050 CA LYS A 75 -1.591 -5.271 16.874 1.00 0.00 C ATOM 1051 C LYS A 75 -3.109 -5.411 16.880 1.00 0.00 C ATOM 1052 O LYS A 75 -3.662 -6.302 16.270 1.00 0.00 O ATOM 1053 CB LYS A 75 -1.060 -5.437 18.303 1.00 0.00 C ATOM 1054 CG LYS A 75 -0.570 -6.875 18.503 1.00 0.00 C ATOM 1055 CD LYS A 75 0.238 -6.971 19.801 1.00 0.00 C ATOM 1056 CE LYS A 75 -0.685 -7.384 20.951 1.00 0.00 C ATOM 1057 NZ LYS A 75 -0.344 -8.764 21.398 1.00 0.00 N ATOM 0 H LYS A 75 -0.444 -3.474 16.835 1.00 0.00 H new ATOM 0 HA LYS A 75 -1.154 -6.039 16.235 1.00 0.00 H new ATOM 0 HB2 LYS A 75 -0.245 -4.736 18.483 1.00 0.00 H new ATOM 0 HB3 LYS A 75 -1.845 -5.206 19.023 1.00 0.00 H new ATOM 0 HG2 LYS A 75 -1.420 -7.557 18.541 1.00 0.00 H new ATOM 0 HG3 LYS A 75 0.046 -7.180 17.657 1.00 0.00 H new ATOM 0 HD2 LYS A 75 1.042 -7.698 19.688 1.00 0.00 H new ATOM 0 HD3 LYS A 75 0.705 -6.011 20.023 1.00 0.00 H new ATOM 0 HE2 LYS A 75 -0.581 -6.686 21.782 1.00 0.00 H new ATOM 0 HE3 LYS A 75 -1.725 -7.343 20.628 1.00 0.00 H new ATOM 0 HZ1 LYS A 75 -0.973 -9.041 22.179 1.00 0.00 H new ATOM 0 HZ2 LYS A 75 -0.465 -9.426 20.605 1.00 0.00 H new ATOM 0 HZ3 LYS A 75 0.644 -8.790 21.723 1.00 0.00 H new ATOM 1071 N ALA A 76 -3.786 -4.536 17.561 1.00 0.00 N ATOM 1072 CA ALA A 76 -5.270 -4.618 17.607 1.00 0.00 C ATOM 1073 C ALA A 76 -5.831 -4.560 16.181 1.00 0.00 C ATOM 1074 O ALA A 76 -6.597 -5.408 15.778 1.00 0.00 O ATOM 1075 CB ALA A 76 -5.816 -3.451 18.436 1.00 0.00 C ATOM 0 H ALA A 76 -3.377 -3.765 18.089 1.00 0.00 H new ATOM 0 HA ALA A 76 -5.573 -5.558 18.069 1.00 0.00 H new ATOM 0 HB1 ALA A 76 -6.904 -3.508 18.472 1.00 0.00 H new ATOM 0 HB2 ALA A 76 -5.416 -3.506 19.449 1.00 0.00 H new ATOM 0 HB3 ALA A 76 -5.517 -2.508 17.978 1.00 0.00 H new ATOM 1081 N LEU A 77 -5.454 -3.580 15.406 1.00 0.00 N ATOM 1082 CA LEU A 77 -5.975 -3.509 14.007 1.00 0.00 C ATOM 1083 C LEU A 77 -5.664 -4.827 13.301 1.00 0.00 C ATOM 1084 O LEU A 77 -6.552 -5.576 12.941 1.00 0.00 O ATOM 1085 CB LEU A 77 -5.285 -2.370 13.243 1.00 0.00 C ATOM 1086 CG LEU A 77 -6.174 -1.122 13.177 1.00 0.00 C ATOM 1087 CD1 LEU A 77 -7.070 -1.196 11.946 1.00 0.00 C ATOM 1088 CD2 LEU A 77 -7.040 -1.006 14.432 1.00 0.00 C ATOM 0 H LEU A 77 -4.815 -2.832 15.675 1.00 0.00 H new ATOM 0 HA LEU A 77 -7.050 -3.328 14.033 1.00 0.00 H new ATOM 0 HB2 LEU A 77 -4.342 -2.122 13.730 1.00 0.00 H new ATOM 0 HB3 LEU A 77 -5.044 -2.701 12.233 1.00 0.00 H new ATOM 0 HG LEU A 77 -5.532 -0.243 13.114 1.00 0.00 H new ATOM 0 HD11 LEU A 77 -7.701 -0.308 11.901 1.00 0.00 H new ATOM 0 HD12 LEU A 77 -6.453 -1.248 11.049 1.00 0.00 H new ATOM 0 HD13 LEU A 77 -7.698 -2.085 12.006 1.00 0.00 H new ATOM 0 HD21 LEU A 77 -7.662 -0.114 14.363 1.00 0.00 H new ATOM 0 HD22 LEU A 77 -7.677 -1.887 14.517 1.00 0.00 H new ATOM 0 HD23 LEU A 77 -6.399 -0.935 15.311 1.00 0.00 H new ATOM 1100 N ALA A 78 -4.406 -5.118 13.102 1.00 0.00 N ATOM 1101 CA ALA A 78 -4.036 -6.386 12.423 1.00 0.00 C ATOM 1102 C ALA A 78 -4.872 -7.518 13.008 1.00 0.00 C ATOM 1103 O ALA A 78 -5.199 -8.471 12.337 1.00 0.00 O ATOM 1104 CB ALA A 78 -2.550 -6.676 12.648 1.00 0.00 C ATOM 0 H ALA A 78 -3.621 -4.530 13.382 1.00 0.00 H new ATOM 0 HA ALA A 78 -4.224 -6.301 11.353 1.00 0.00 H new ATOM 0 HB1 ALA A 78 -2.281 -7.607 12.149 1.00 0.00 H new ATOM 0 HB2 ALA A 78 -1.954 -5.860 12.239 1.00 0.00 H new ATOM 0 HB3 ALA A 78 -2.355 -6.768 13.716 1.00 0.00 H new ATOM 1110 N GLN A 79 -5.228 -7.416 14.255 1.00 0.00 N ATOM 1111 CA GLN A 79 -6.051 -8.484 14.881 1.00 0.00 C ATOM 1112 C GLN A 79 -7.505 -8.308 14.432 1.00 0.00 C ATOM 1113 O GLN A 79 -8.170 -9.257 14.073 1.00 0.00 O ATOM 1114 CB GLN A 79 -5.908 -8.395 16.417 1.00 0.00 C ATOM 1115 CG GLN A 79 -7.198 -7.891 17.086 1.00 0.00 C ATOM 1116 CD GLN A 79 -6.901 -7.485 18.531 1.00 0.00 C ATOM 1117 OE1 GLN A 79 -5.801 -7.666 19.013 1.00 0.00 O ATOM 1118 NE2 GLN A 79 -7.845 -6.939 19.246 1.00 0.00 N ATOM 0 H GLN A 79 -4.985 -6.639 14.869 1.00 0.00 H new ATOM 0 HA GLN A 79 -5.715 -9.473 14.570 1.00 0.00 H new ATOM 0 HB2 GLN A 79 -5.653 -9.377 16.815 1.00 0.00 H new ATOM 0 HB3 GLN A 79 -5.085 -7.726 16.667 1.00 0.00 H new ATOM 0 HG2 GLN A 79 -7.598 -7.041 16.534 1.00 0.00 H new ATOM 0 HG3 GLN A 79 -7.959 -8.671 17.066 1.00 0.00 H new ATOM 0 HE21 GLN A 79 -8.769 -6.787 18.841 1.00 0.00 H new ATOM 0 HE22 GLN A 79 -7.660 -6.664 20.211 1.00 0.00 H new ATOM 1127 N TYR A 80 -8.001 -7.101 14.431 1.00 0.00 N ATOM 1128 CA TYR A 80 -9.402 -6.886 13.987 1.00 0.00 C ATOM 1129 C TYR A 80 -9.532 -7.393 12.552 1.00 0.00 C ATOM 1130 O TYR A 80 -10.561 -7.893 12.141 1.00 0.00 O ATOM 1131 CB TYR A 80 -9.742 -5.395 14.038 1.00 0.00 C ATOM 1132 CG TYR A 80 -11.209 -5.229 14.360 1.00 0.00 C ATOM 1133 CD1 TYR A 80 -11.740 -5.809 15.519 1.00 0.00 C ATOM 1134 CD2 TYR A 80 -12.038 -4.500 13.499 1.00 0.00 C ATOM 1135 CE1 TYR A 80 -13.100 -5.660 15.816 1.00 0.00 C ATOM 1136 CE2 TYR A 80 -13.398 -4.351 13.796 1.00 0.00 C ATOM 1137 CZ TYR A 80 -13.929 -4.931 14.955 1.00 0.00 C ATOM 1138 OH TYR A 80 -15.270 -4.786 15.248 1.00 0.00 O ATOM 0 H TYR A 80 -7.498 -6.261 14.717 1.00 0.00 H new ATOM 0 HA TYR A 80 -10.088 -7.423 14.642 1.00 0.00 H new ATOM 0 HB2 TYR A 80 -9.133 -4.897 14.793 1.00 0.00 H new ATOM 0 HB3 TYR A 80 -9.512 -4.925 13.082 1.00 0.00 H new ATOM 0 HD1 TYR A 80 -11.100 -6.371 16.183 1.00 0.00 H new ATOM 0 HD2 TYR A 80 -11.628 -4.052 12.606 1.00 0.00 H new ATOM 0 HE1 TYR A 80 -13.510 -6.108 16.709 1.00 0.00 H new ATOM 0 HE2 TYR A 80 -14.038 -3.789 13.132 1.00 0.00 H new ATOM 0 HH TYR A 80 -15.702 -4.251 14.549 1.00 0.00 H new ATOM 1148 N VAL A 81 -8.478 -7.274 11.795 1.00 0.00 N ATOM 1149 CA VAL A 81 -8.496 -7.748 10.379 1.00 0.00 C ATOM 1150 C VAL A 81 -8.082 -9.212 10.337 1.00 0.00 C ATOM 1151 O VAL A 81 -8.845 -10.096 10.002 1.00 0.00 O ATOM 1152 CB VAL A 81 -7.474 -6.959 9.535 1.00 0.00 C ATOM 1153 CG1 VAL A 81 -8.137 -6.478 8.248 1.00 0.00 C ATOM 1154 CG2 VAL A 81 -6.942 -5.755 10.319 1.00 0.00 C ATOM 0 H VAL A 81 -7.594 -6.864 12.098 1.00 0.00 H new ATOM 0 HA VAL A 81 -9.501 -7.607 9.982 1.00 0.00 H new ATOM 0 HB VAL A 81 -6.638 -7.616 9.295 1.00 0.00 H new ATOM 0 HG11 VAL A 81 -7.414 -5.921 7.653 1.00 0.00 H new ATOM 0 HG12 VAL A 81 -8.491 -7.337 7.678 1.00 0.00 H new ATOM 0 HG13 VAL A 81 -8.980 -5.832 8.493 1.00 0.00 H new ATOM 0 HG21 VAL A 81 -6.223 -5.211 9.707 1.00 0.00 H new ATOM 0 HG22 VAL A 81 -7.770 -5.095 10.578 1.00 0.00 H new ATOM 0 HG23 VAL A 81 -6.455 -6.101 11.231 1.00 0.00 H new ATOM 1164 N ALA A 82 -6.846 -9.447 10.660 1.00 0.00 N ATOM 1165 CA ALA A 82 -6.282 -10.815 10.640 1.00 0.00 C ATOM 1166 C ALA A 82 -7.134 -11.768 11.488 1.00 0.00 C ATOM 1167 O ALA A 82 -7.489 -12.843 11.050 1.00 0.00 O ATOM 1168 CB ALA A 82 -4.860 -10.730 11.192 1.00 0.00 C ATOM 0 H ALA A 82 -6.186 -8.724 10.945 1.00 0.00 H new ATOM 0 HA ALA A 82 -6.276 -11.208 9.623 1.00 0.00 H new ATOM 0 HB1 ALA A 82 -4.410 -11.723 11.193 1.00 0.00 H new ATOM 0 HB2 ALA A 82 -4.266 -10.063 10.567 1.00 0.00 H new ATOM 0 HB3 ALA A 82 -4.888 -10.343 12.211 1.00 0.00 H new ATOM 1174 N THR A 83 -7.468 -11.392 12.694 1.00 0.00 N ATOM 1175 CA THR A 83 -8.297 -12.297 13.544 1.00 0.00 C ATOM 1176 C THR A 83 -9.385 -11.489 14.251 1.00 0.00 C ATOM 1177 O THR A 83 -9.558 -11.682 15.443 1.00 0.00 O ATOM 1178 CB THR A 83 -7.409 -12.977 14.588 1.00 0.00 C ATOM 1179 OG1 THR A 83 -8.214 -13.780 15.439 1.00 0.00 O ATOM 1180 CG2 THR A 83 -6.682 -11.917 15.417 1.00 0.00 C ATOM 0 H THR A 83 -7.206 -10.505 13.125 1.00 0.00 H new ATOM 0 HA THR A 83 -8.762 -13.054 12.913 1.00 0.00 H new ATOM 0 HB THR A 83 -6.673 -13.604 14.085 1.00 0.00 H new ATOM 0 HG1 THR A 83 -8.862 -13.213 15.907 1.00 0.00 H new ATOM 0 HG21 THR A 83 -6.051 -12.405 16.159 1.00 0.00 H new ATOM 0 HG22 THR A 83 -6.063 -11.304 14.762 1.00 0.00 H new ATOM 0 HG23 THR A 83 -7.413 -11.285 15.922 1.00 0.00 H new