USER MOD reduce.3.24.130724 H: found=0, std=0, add=452, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 453 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 14 LYS NZ :NH3+ 141:sc= -1.78! (180deg=-3.65!) USER MOD Single : A 15 THR OG1 : rot 156:sc= 0.604 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 CYS SG : rot 180:sc= 0 USER MOD Single : A 20 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 THR OG1 : rot 180:sc= -0.338 USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 43 GLN : amide:sc= -0.0145 K(o=-0.015,f=-1.1) USER MOD Single : A 49 HIS : no HE2:sc= -0.975 K(o=-0.97,f=-3.8!) USER MOD Single : A 53 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 57 LYS NZ :NH3+ 166:sc= 0.928 (180deg=0.662) USER MOD Single : A 63 SER OG : rot -17:sc= 0.485 USER MOD Single : A 66 HIS :FLIP no HD1:sc= -4.27 F(o=-6.3!,f=-4.3) USER MOD ----------------------------------------------------------------- ATOM 118 N ARG A 11 2.509 -7.142 3.088 1.00 0.00 N ATOM 119 CA ARG A 11 1.119 -6.703 3.073 1.00 0.00 C ATOM 120 C ARG A 11 0.780 -6.017 1.752 1.00 0.00 C ATOM 121 O ARG A 11 1.263 -4.921 1.468 1.00 0.00 O ATOM 122 CB ARG A 11 0.850 -5.749 4.238 1.00 0.00 C ATOM 123 CG ARG A 11 0.323 -6.442 5.483 1.00 0.00 C ATOM 124 CD ARG A 11 -1.198 -6.488 5.493 1.00 0.00 C ATOM 125 NE ARG A 11 -1.727 -6.803 6.817 1.00 0.00 N ATOM 126 CZ ARG A 11 -1.727 -8.026 7.337 1.00 0.00 C ATOM 127 NH1 ARG A 11 -1.228 -9.043 6.648 1.00 0.00 N ATOM 128 NH2 ARG A 11 -2.227 -8.233 8.548 1.00 0.00 N ATOM 0 HA ARG A 11 0.485 -7.583 3.180 1.00 0.00 H new ATOM 0 HB2 ARG A 11 1.772 -5.224 4.487 1.00 0.00 H new ATOM 0 HB3 ARG A 11 0.130 -4.995 3.920 1.00 0.00 H new ATOM 0 HG2 ARG A 11 0.719 -7.456 5.532 1.00 0.00 H new ATOM 0 HG3 ARG A 11 0.678 -5.918 6.370 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -1.592 -5.526 5.165 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -1.543 -7.235 4.778 1.00 0.00 H new ATOM 0 HE ARG A 11 -2.118 -6.043 7.373 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -0.843 -8.888 5.716 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -1.229 -9.981 7.050 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -2.612 -7.453 9.081 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -2.227 -9.172 8.946 1.00 0.00 H new ATOM 142 N ARG A 12 -0.054 -6.671 0.948 1.00 0.00 N ATOM 143 CA ARG A 12 -0.456 -6.126 -0.342 1.00 0.00 C ATOM 144 C ARG A 12 -1.862 -5.539 -0.270 1.00 0.00 C ATOM 145 O ARG A 12 -2.811 -6.218 0.123 1.00 0.00 O ATOM 146 CB ARG A 12 -0.400 -7.212 -1.418 1.00 0.00 C ATOM 147 CG ARG A 12 -0.090 -6.677 -2.807 1.00 0.00 C ATOM 148 CD ARG A 12 0.100 -7.806 -3.808 1.00 0.00 C ATOM 149 NE ARG A 12 1.464 -8.326 -3.794 1.00 0.00 N ATOM 150 CZ ARG A 12 1.807 -9.505 -4.302 1.00 0.00 C ATOM 151 NH1 ARG A 12 0.889 -10.281 -4.863 1.00 0.00 N ATOM 152 NH2 ARG A 12 3.069 -9.909 -4.252 1.00 0.00 N ATOM 0 H ARG A 12 -0.464 -7.579 1.168 1.00 0.00 H new ATOM 0 HA ARG A 12 0.239 -5.328 -0.604 1.00 0.00 H new ATOM 0 HB2 ARG A 12 0.358 -7.946 -1.143 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -1.356 -7.735 -1.444 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -0.901 -6.028 -3.138 1.00 0.00 H new ATOM 0 HG3 ARG A 12 0.812 -6.066 -2.770 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -0.598 -8.612 -3.582 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -0.141 -7.448 -4.809 1.00 0.00 H new ATOM 0 HE ARG A 12 2.194 -7.753 -3.371 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -0.082 -9.973 -4.905 1.00 0.00 H new ATOM 0 HH12 ARG A 12 1.155 -11.186 -5.252 1.00 0.00 H new ATOM 0 HH21 ARG A 12 3.778 -9.314 -3.823 1.00 0.00 H new ATOM 0 HH22 ARG A 12 3.331 -10.814 -4.642 1.00 0.00 H new ATOM 166 N VAL A 13 -1.989 -4.272 -0.651 1.00 0.00 N ATOM 167 CA VAL A 13 -3.279 -3.592 -0.630 1.00 0.00 C ATOM 168 C VAL A 13 -3.625 -3.027 -2.003 1.00 0.00 C ATOM 169 O VAL A 13 -2.864 -3.179 -2.959 1.00 0.00 O ATOM 170 CB VAL A 13 -3.295 -2.449 0.402 1.00 0.00 C ATOM 171 CG1 VAL A 13 -3.091 -2.995 1.807 1.00 0.00 C ATOM 172 CG2 VAL A 13 -2.235 -1.413 0.065 1.00 0.00 C ATOM 0 H VAL A 13 -1.214 -3.695 -0.978 1.00 0.00 H new ATOM 0 HA VAL A 13 -4.024 -4.336 -0.348 1.00 0.00 H new ATOM 0 HB VAL A 13 -4.270 -1.963 0.365 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -3.105 -2.173 2.522 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -3.891 -3.697 2.044 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -2.131 -3.507 1.862 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -2.260 -0.613 0.804 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -1.252 -1.883 0.073 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -2.432 -0.999 -0.924 1.00 0.00 H new ATOM 182 N LYS A 14 -4.778 -2.374 -2.094 1.00 0.00 N ATOM 183 CA LYS A 14 -5.226 -1.783 -3.350 1.00 0.00 C ATOM 184 C LYS A 14 -6.067 -0.537 -3.095 1.00 0.00 C ATOM 185 O LYS A 14 -7.049 -0.577 -2.353 1.00 0.00 O ATOM 186 CB LYS A 14 -6.036 -2.801 -4.157 1.00 0.00 C ATOM 187 CG LYS A 14 -6.396 -2.324 -5.553 1.00 0.00 C ATOM 188 CD LYS A 14 -7.584 -3.086 -6.113 1.00 0.00 C ATOM 189 CE LYS A 14 -7.514 -3.194 -7.629 1.00 0.00 C ATOM 190 NZ LYS A 14 -8.149 -2.025 -8.298 1.00 0.00 N ATOM 0 H LYS A 14 -5.420 -2.240 -1.313 1.00 0.00 H new ATOM 0 HA LYS A 14 -4.344 -1.495 -3.922 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -5.466 -3.727 -4.234 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -6.952 -3.035 -3.615 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -6.625 -1.259 -5.527 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -5.538 -2.449 -6.214 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -7.615 -4.085 -5.677 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -8.508 -2.584 -5.825 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -6.472 -3.269 -7.940 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -8.009 -4.110 -7.951 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -7.588 -1.754 -9.131 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -9.113 -2.277 -8.597 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -8.191 -1.226 -7.634 1.00 0.00 H new ATOM 204 N THR A 15 -5.678 0.572 -3.717 1.00 0.00 N ATOM 205 CA THR A 15 -6.396 1.830 -3.558 1.00 0.00 C ATOM 206 C THR A 15 -7.800 1.739 -4.144 1.00 0.00 C ATOM 207 O THR A 15 -7.988 1.878 -5.354 1.00 0.00 O ATOM 208 CB THR A 15 -5.645 2.995 -4.232 1.00 0.00 C ATOM 209 OG1 THR A 15 -5.621 2.807 -5.651 1.00 0.00 O ATOM 210 CG2 THR A 15 -4.222 3.097 -3.705 1.00 0.00 C ATOM 0 H THR A 15 -4.869 0.624 -4.336 1.00 0.00 H new ATOM 0 HA THR A 15 -6.464 2.022 -2.487 1.00 0.00 H new ATOM 0 HB THR A 15 -6.170 3.921 -3.998 1.00 0.00 H new ATOM 0 HG1 THR A 15 -5.508 3.674 -6.094 1.00 0.00 H new ATOM 0 HG21 THR A 15 -3.711 3.926 -4.195 1.00 0.00 H new ATOM 0 HG22 THR A 15 -4.244 3.269 -2.629 1.00 0.00 H new ATOM 0 HG23 THR A 15 -3.690 2.169 -3.913 1.00 0.00 H new ATOM 218 N ILE A 16 -8.783 1.508 -3.281 1.00 0.00 N ATOM 219 CA ILE A 16 -10.170 1.401 -3.713 1.00 0.00 C ATOM 220 C ILE A 16 -10.764 2.776 -4.001 1.00 0.00 C ATOM 221 O ILE A 16 -11.813 2.891 -4.635 1.00 0.00 O ATOM 222 CB ILE A 16 -11.037 0.691 -2.657 1.00 0.00 C ATOM 223 CG1 ILE A 16 -10.666 1.174 -1.253 1.00 0.00 C ATOM 224 CG2 ILE A 16 -10.872 -0.818 -2.764 1.00 0.00 C ATOM 225 CD1 ILE A 16 -11.686 0.805 -0.198 1.00 0.00 C ATOM 0 H ILE A 16 -8.644 1.391 -2.277 1.00 0.00 H new ATOM 0 HA ILE A 16 -10.170 0.809 -4.628 1.00 0.00 H new ATOM 0 HB ILE A 16 -12.083 0.937 -2.842 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -9.700 0.752 -0.976 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -10.548 2.257 -1.270 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -11.491 -1.306 -2.011 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -11.180 -1.148 -3.756 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -9.827 -1.082 -2.601 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -11.358 1.179 0.772 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -12.649 1.249 -0.452 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -11.787 -0.279 -0.153 1.00 0.00 H new ATOM 237 N TYR A 17 -10.085 3.817 -3.533 1.00 0.00 N ATOM 238 CA TYR A 17 -10.545 5.185 -3.738 1.00 0.00 C ATOM 239 C TYR A 17 -9.417 6.066 -4.269 1.00 0.00 C ATOM 240 O TYR A 17 -8.245 5.693 -4.212 1.00 0.00 O ATOM 241 CB TYR A 17 -11.087 5.765 -2.432 1.00 0.00 C ATOM 242 CG TYR A 17 -12.198 4.942 -1.818 1.00 0.00 C ATOM 243 CD1 TYR A 17 -13.260 4.486 -2.590 1.00 0.00 C ATOM 244 CD2 TYR A 17 -12.185 4.620 -0.466 1.00 0.00 C ATOM 245 CE1 TYR A 17 -14.276 3.735 -2.034 1.00 0.00 C ATOM 246 CE2 TYR A 17 -13.197 3.867 0.098 1.00 0.00 C ATOM 247 CZ TYR A 17 -14.240 3.427 -0.690 1.00 0.00 C ATOM 248 OH TYR A 17 -15.250 2.678 -0.132 1.00 0.00 O ATOM 0 H TYR A 17 -9.213 3.739 -3.009 1.00 0.00 H new ATOM 0 HA TYR A 17 -11.345 5.164 -4.478 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -10.270 5.849 -1.715 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -11.454 6.774 -2.617 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -13.291 4.723 -3.643 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -11.370 4.964 0.154 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -15.095 3.390 -2.648 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -13.171 3.624 1.150 1.00 0.00 H new ATOM 0 HH TYR A 17 -15.073 2.550 0.823 1.00 0.00 H new ATOM 258 N ASP A 18 -9.780 7.234 -4.785 1.00 0.00 N ATOM 259 CA ASP A 18 -8.801 8.170 -5.324 1.00 0.00 C ATOM 260 C ASP A 18 -8.370 9.178 -4.263 1.00 0.00 C ATOM 261 O ASP A 18 -9.141 9.516 -3.364 1.00 0.00 O ATOM 262 CB ASP A 18 -9.378 8.902 -6.538 1.00 0.00 C ATOM 263 CG ASP A 18 -8.799 10.294 -6.702 1.00 0.00 C ATOM 264 OD1 ASP A 18 -9.100 11.164 -5.858 1.00 0.00 O ATOM 265 OD2 ASP A 18 -8.047 10.513 -7.674 1.00 0.00 O ATOM 0 H ASP A 18 -10.746 7.556 -4.842 1.00 0.00 H new ATOM 0 HA ASP A 18 -7.925 7.602 -5.635 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -9.179 8.320 -7.438 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -10.461 8.971 -6.436 1.00 0.00 H new ATOM 270 N CYS A 19 -7.135 9.653 -4.374 1.00 0.00 N ATOM 271 CA CYS A 19 -6.600 10.622 -3.423 1.00 0.00 C ATOM 272 C CYS A 19 -5.503 11.465 -4.064 1.00 0.00 C ATOM 273 O CYS A 19 -4.695 10.960 -4.844 1.00 0.00 O ATOM 274 CB CYS A 19 -6.055 9.906 -2.186 1.00 0.00 C ATOM 275 SG CYS A 19 -5.881 10.969 -0.735 1.00 0.00 S ATOM 0 H CYS A 19 -6.485 9.384 -5.112 1.00 0.00 H new ATOM 0 HA CYS A 19 -7.411 11.285 -3.122 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -6.717 9.077 -1.938 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -5.083 9.476 -2.427 1.00 0.00 H new ATOM 0 HG CYS A 19 -5.416 10.273 0.260 1.00 0.00 H new ATOM 281 N GLN A 20 -5.481 12.751 -3.731 1.00 0.00 N ATOM 282 CA GLN A 20 -4.484 13.664 -4.277 1.00 0.00 C ATOM 283 C GLN A 20 -3.649 14.289 -3.163 1.00 0.00 C ATOM 284 O GLN A 20 -3.899 15.419 -2.747 1.00 0.00 O ATOM 285 CB GLN A 20 -5.161 14.761 -5.099 1.00 0.00 C ATOM 286 CG GLN A 20 -5.617 14.298 -6.473 1.00 0.00 C ATOM 287 CD GLN A 20 -5.634 15.420 -7.492 1.00 0.00 C ATOM 288 OE1 GLN A 20 -6.493 16.303 -7.447 1.00 0.00 O ATOM 289 NE2 GLN A 20 -4.684 15.394 -8.418 1.00 0.00 N ATOM 0 H GLN A 20 -6.142 13.184 -3.086 1.00 0.00 H new ATOM 0 HA GLN A 20 -3.821 13.091 -4.925 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -6.022 15.138 -4.547 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -4.469 15.595 -5.217 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -4.956 13.505 -6.823 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -6.616 13.869 -6.394 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -3.992 14.644 -8.418 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -4.645 16.124 -9.130 1.00 0.00 H new ATOM 298 N ALA A 21 -2.660 13.543 -2.682 1.00 0.00 N ATOM 299 CA ALA A 21 -1.788 14.024 -1.617 1.00 0.00 C ATOM 300 C ALA A 21 -1.129 15.344 -2.002 1.00 0.00 C ATOM 301 O ALA A 21 -0.691 15.522 -3.139 1.00 0.00 O ATOM 302 CB ALA A 21 -0.731 12.980 -1.287 1.00 0.00 C ATOM 0 H ALA A 21 -2.442 12.603 -3.013 1.00 0.00 H new ATOM 0 HA ALA A 21 -2.399 14.198 -0.731 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -0.087 13.353 -0.490 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.217 12.061 -0.960 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -0.130 12.777 -2.174 1.00 0.00 H new ATOM 308 N ASP A 22 -1.061 16.267 -1.048 1.00 0.00 N ATOM 309 CA ASP A 22 -0.453 17.571 -1.288 1.00 0.00 C ATOM 310 C ASP A 22 0.990 17.597 -0.793 1.00 0.00 C ATOM 311 O ASP A 22 1.869 18.159 -1.443 1.00 0.00 O ATOM 312 CB ASP A 22 -1.263 18.669 -0.597 1.00 0.00 C ATOM 313 CG ASP A 22 -2.522 19.028 -1.362 1.00 0.00 C ATOM 314 OD1 ASP A 22 -2.401 19.543 -2.493 1.00 0.00 O ATOM 315 OD2 ASP A 22 -3.627 18.796 -0.829 1.00 0.00 O ATOM 0 H ASP A 22 -1.419 16.136 -0.102 1.00 0.00 H new ATOM 0 HA ASP A 22 -0.452 17.753 -2.363 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -1.532 18.341 0.407 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -0.643 19.558 -0.486 1.00 0.00 H new ATOM 320 N ASN A 23 1.224 16.986 0.364 1.00 0.00 N ATOM 321 CA ASN A 23 2.560 16.941 0.947 1.00 0.00 C ATOM 322 C ASN A 23 3.373 15.793 0.358 1.00 0.00 C ATOM 323 O ASN A 23 2.846 14.961 -0.381 1.00 0.00 O ATOM 324 CB ASN A 23 2.470 16.789 2.467 1.00 0.00 C ATOM 325 CG ASN A 23 2.210 18.109 3.166 1.00 0.00 C ATOM 326 OD1 ASN A 23 3.098 18.954 3.273 1.00 0.00 O ATOM 327 ND2 ASN A 23 0.985 18.292 3.647 1.00 0.00 N ATOM 0 H ASN A 23 0.507 16.516 0.916 1.00 0.00 H new ATOM 0 HA ASN A 23 3.064 17.878 0.710 1.00 0.00 H new ATOM 0 HB2 ASN A 23 1.672 16.088 2.713 1.00 0.00 H new ATOM 0 HB3 ASN A 23 3.399 16.359 2.842 1.00 0.00 H new ATOM 0 HD21 ASN A 23 0.750 19.161 4.128 1.00 0.00 H new ATOM 0 HD22 ASN A 23 0.279 17.564 3.536 1.00 0.00 H new ATOM 334 N ASP A 24 4.660 15.756 0.688 1.00 0.00 N ATOM 335 CA ASP A 24 5.546 14.709 0.192 1.00 0.00 C ATOM 336 C ASP A 24 5.285 13.391 0.913 1.00 0.00 C ATOM 337 O ASP A 24 5.114 12.349 0.279 1.00 0.00 O ATOM 338 CB ASP A 24 7.007 15.123 0.371 1.00 0.00 C ATOM 339 CG ASP A 24 7.936 14.388 -0.575 1.00 0.00 C ATOM 340 OD1 ASP A 24 7.622 13.236 -0.941 1.00 0.00 O ATOM 341 OD2 ASP A 24 8.979 14.964 -0.949 1.00 0.00 O ATOM 0 H ASP A 24 5.112 16.438 1.296 1.00 0.00 H new ATOM 0 HA ASP A 24 5.344 14.567 -0.870 1.00 0.00 H new ATOM 0 HB2 ASP A 24 7.100 16.196 0.207 1.00 0.00 H new ATOM 0 HB3 ASP A 24 7.313 14.930 1.399 1.00 0.00 H new ATOM 346 N ASP A 25 5.260 13.442 2.240 1.00 0.00 N ATOM 347 CA ASP A 25 5.020 12.251 3.048 1.00 0.00 C ATOM 348 C ASP A 25 3.832 11.461 2.511 1.00 0.00 C ATOM 349 O ASP A 25 3.892 10.238 2.387 1.00 0.00 O ATOM 350 CB ASP A 25 4.774 12.639 4.506 1.00 0.00 C ATOM 351 CG ASP A 25 5.207 11.555 5.474 1.00 0.00 C ATOM 352 OD1 ASP A 25 5.155 10.367 5.095 1.00 0.00 O ATOM 353 OD2 ASP A 25 5.595 11.895 6.611 1.00 0.00 O ATOM 0 H ASP A 25 5.403 14.296 2.780 1.00 0.00 H new ATOM 0 HA ASP A 25 5.907 11.620 2.993 1.00 0.00 H new ATOM 0 HB2 ASP A 25 5.314 13.559 4.730 1.00 0.00 H new ATOM 0 HB3 ASP A 25 3.714 12.848 4.650 1.00 0.00 H new ATOM 358 N GLU A 26 2.751 12.168 2.195 1.00 0.00 N ATOM 359 CA GLU A 26 1.547 11.531 1.674 1.00 0.00 C ATOM 360 C GLU A 26 1.760 11.058 0.239 1.00 0.00 C ATOM 361 O GLU A 26 2.119 11.844 -0.639 1.00 0.00 O ATOM 362 CB GLU A 26 0.364 12.500 1.732 1.00 0.00 C ATOM 363 CG GLU A 26 -0.187 12.703 3.134 1.00 0.00 C ATOM 364 CD GLU A 26 -1.197 13.832 3.206 1.00 0.00 C ATOM 365 OE1 GLU A 26 -0.772 15.007 3.220 1.00 0.00 O ATOM 366 OE2 GLU A 26 -2.410 13.541 3.248 1.00 0.00 O ATOM 0 H GLU A 26 2.685 13.181 2.291 1.00 0.00 H new ATOM 0 HA GLU A 26 1.328 10.663 2.296 1.00 0.00 H new ATOM 0 HB2 GLU A 26 0.675 13.464 1.329 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -0.432 12.127 1.088 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -0.655 11.779 3.474 1.00 0.00 H new ATOM 0 HG3 GLU A 26 0.636 12.913 3.817 1.00 0.00 H new ATOM 373 N LEU A 27 1.536 9.768 0.008 1.00 0.00 N ATOM 374 CA LEU A 27 1.704 9.189 -1.320 1.00 0.00 C ATOM 375 C LEU A 27 0.500 9.497 -2.204 1.00 0.00 C ATOM 376 O LEU A 27 -0.645 9.247 -1.824 1.00 0.00 O ATOM 377 CB LEU A 27 1.901 7.676 -1.217 1.00 0.00 C ATOM 378 CG LEU A 27 2.083 6.931 -2.539 1.00 0.00 C ATOM 379 CD1 LEU A 27 3.410 7.301 -3.182 1.00 0.00 C ATOM 380 CD2 LEU A 27 1.995 5.427 -2.320 1.00 0.00 C ATOM 0 H LEU A 27 1.238 9.104 0.723 1.00 0.00 H new ATOM 0 HA LEU A 27 2.589 9.634 -1.774 1.00 0.00 H new ATOM 0 HB2 LEU A 27 2.774 7.485 -0.593 1.00 0.00 H new ATOM 0 HB3 LEU A 27 1.040 7.252 -0.700 1.00 0.00 H new ATOM 0 HG LEU A 27 1.281 7.227 -3.215 1.00 0.00 H new ATOM 0 HD11 LEU A 27 3.522 6.761 -4.122 1.00 0.00 H new ATOM 0 HD12 LEU A 27 3.434 8.374 -3.375 1.00 0.00 H new ATOM 0 HD13 LEU A 27 4.226 7.034 -2.511 1.00 0.00 H new ATOM 0 HD21 LEU A 27 2.127 4.912 -3.272 1.00 0.00 H new ATOM 0 HD22 LEU A 27 2.776 5.114 -1.627 1.00 0.00 H new ATOM 0 HD23 LEU A 27 1.019 5.176 -1.904 1.00 0.00 H new ATOM 392 N THR A 28 0.765 10.040 -3.389 1.00 0.00 N ATOM 393 CA THR A 28 -0.296 10.381 -4.328 1.00 0.00 C ATOM 394 C THR A 28 -0.650 9.192 -5.213 1.00 0.00 C ATOM 395 O THR A 28 0.185 8.697 -5.970 1.00 0.00 O ATOM 396 CB THR A 28 0.105 11.569 -5.221 1.00 0.00 C ATOM 397 OG1 THR A 28 0.634 12.630 -4.418 1.00 0.00 O ATOM 398 CG2 THR A 28 -1.089 12.077 -6.015 1.00 0.00 C ATOM 0 H THR A 28 1.706 10.253 -3.721 1.00 0.00 H new ATOM 0 HA THR A 28 -1.166 10.660 -3.734 1.00 0.00 H new ATOM 0 HB THR A 28 0.868 11.227 -5.920 1.00 0.00 H new ATOM 0 HG1 THR A 28 0.888 13.381 -4.994 1.00 0.00 H new ATOM 0 HG21 THR A 28 -0.781 12.916 -6.638 1.00 0.00 H new ATOM 0 HG22 THR A 28 -1.472 11.277 -6.648 1.00 0.00 H new ATOM 0 HG23 THR A 28 -1.871 12.403 -5.329 1.00 0.00 H new ATOM 406 N PHE A 29 -1.895 8.736 -5.114 1.00 0.00 N ATOM 407 CA PHE A 29 -2.359 7.603 -5.907 1.00 0.00 C ATOM 408 C PHE A 29 -3.795 7.820 -6.374 1.00 0.00 C ATOM 409 O PHE A 29 -4.401 8.854 -6.096 1.00 0.00 O ATOM 410 CB PHE A 29 -2.265 6.311 -5.092 1.00 0.00 C ATOM 411 CG PHE A 29 -3.005 6.370 -3.787 1.00 0.00 C ATOM 412 CD1 PHE A 29 -4.379 6.189 -3.744 1.00 0.00 C ATOM 413 CD2 PHE A 29 -2.328 6.606 -2.601 1.00 0.00 C ATOM 414 CE1 PHE A 29 -5.061 6.244 -2.544 1.00 0.00 C ATOM 415 CE2 PHE A 29 -3.005 6.662 -1.398 1.00 0.00 C ATOM 416 CZ PHE A 29 -4.374 6.480 -1.370 1.00 0.00 C ATOM 0 H PHE A 29 -2.600 9.133 -4.493 1.00 0.00 H new ATOM 0 HA PHE A 29 -1.719 7.518 -6.785 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -2.658 5.486 -5.687 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -1.216 6.090 -4.896 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -4.922 6.003 -4.659 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -1.257 6.748 -2.617 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -6.131 6.102 -2.524 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -2.465 6.848 -0.481 1.00 0.00 H new ATOM 0 HZ PHE A 29 -4.906 6.522 -0.431 1.00 0.00 H new ATOM 426 N ILE A 30 -4.333 6.835 -7.087 1.00 0.00 N ATOM 427 CA ILE A 30 -5.698 6.916 -7.593 1.00 0.00 C ATOM 428 C ILE A 30 -6.370 5.549 -7.585 1.00 0.00 C ATOM 429 O ILE A 30 -5.702 4.517 -7.656 1.00 0.00 O ATOM 430 CB ILE A 30 -5.734 7.486 -9.024 1.00 0.00 C ATOM 431 CG1 ILE A 30 -4.914 6.604 -9.968 1.00 0.00 C ATOM 432 CG2 ILE A 30 -5.213 8.914 -9.040 1.00 0.00 C ATOM 433 CD1 ILE A 30 -5.372 6.670 -11.408 1.00 0.00 C ATOM 0 H ILE A 30 -3.845 5.972 -7.327 1.00 0.00 H new ATOM 0 HA ILE A 30 -6.242 7.588 -6.929 1.00 0.00 H new ATOM 0 HB ILE A 30 -6.768 7.494 -9.369 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -3.867 6.903 -9.914 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -4.968 5.571 -9.625 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -5.245 9.302 -10.058 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -5.835 9.535 -8.395 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -4.185 8.930 -8.678 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -4.746 6.020 -12.019 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -6.409 6.342 -11.475 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -5.292 7.695 -11.769 1.00 0.00 H new ATOM 445 N GLU A 31 -7.697 5.547 -7.499 1.00 0.00 N ATOM 446 CA GLU A 31 -8.459 4.304 -7.483 1.00 0.00 C ATOM 447 C GLU A 31 -7.928 3.327 -8.527 1.00 0.00 C ATOM 448 O GLU A 31 -7.812 3.662 -9.704 1.00 0.00 O ATOM 449 CB GLU A 31 -9.941 4.587 -7.739 1.00 0.00 C ATOM 450 CG GLU A 31 -10.801 3.334 -7.778 1.00 0.00 C ATOM 451 CD GLU A 31 -12.053 3.512 -8.617 1.00 0.00 C ATOM 452 OE1 GLU A 31 -11.976 4.191 -9.662 1.00 0.00 O ATOM 453 OE2 GLU A 31 -13.109 2.972 -8.228 1.00 0.00 O ATOM 0 H GLU A 31 -8.266 6.392 -7.439 1.00 0.00 H new ATOM 0 HA GLU A 31 -8.347 3.851 -6.498 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -10.316 5.251 -6.960 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -10.043 5.117 -8.686 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -10.214 2.507 -8.178 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -11.085 3.061 -6.762 1.00 0.00 H new ATOM 460 N GLY A 32 -7.608 2.114 -8.085 1.00 0.00 N ATOM 461 CA GLY A 32 -7.093 1.106 -8.993 1.00 0.00 C ATOM 462 C GLY A 32 -5.577 1.067 -9.016 1.00 0.00 C ATOM 463 O GLY A 32 -4.972 0.888 -10.072 1.00 0.00 O ATOM 0 H GLY A 32 -7.696 1.812 -7.115 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -7.474 0.128 -8.699 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -7.464 1.304 -9.999 1.00 0.00 H new ATOM 467 N GLU A 33 -4.964 1.237 -7.849 1.00 0.00 N ATOM 468 CA GLU A 33 -3.510 1.224 -7.742 1.00 0.00 C ATOM 469 C GLU A 33 -3.053 0.239 -6.670 1.00 0.00 C ATOM 470 O GLU A 33 -3.730 0.044 -5.660 1.00 0.00 O ATOM 471 CB GLU A 33 -2.988 2.625 -7.419 1.00 0.00 C ATOM 472 CG GLU A 33 -3.031 3.578 -8.601 1.00 0.00 C ATOM 473 CD GLU A 33 -2.057 3.193 -9.699 1.00 0.00 C ATOM 474 OE1 GLU A 33 -2.339 2.220 -10.428 1.00 0.00 O ATOM 475 OE2 GLU A 33 -1.012 3.866 -9.826 1.00 0.00 O ATOM 0 H GLU A 33 -5.451 1.385 -6.965 1.00 0.00 H new ATOM 0 HA GLU A 33 -3.103 0.905 -8.702 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -3.578 3.044 -6.604 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -1.961 2.548 -7.063 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -4.042 3.600 -9.009 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -2.804 4.587 -8.257 1.00 0.00 H new ATOM 482 N VAL A 34 -1.899 -0.380 -6.897 1.00 0.00 N ATOM 483 CA VAL A 34 -1.350 -1.345 -5.951 1.00 0.00 C ATOM 484 C VAL A 34 -0.204 -0.738 -5.149 1.00 0.00 C ATOM 485 O VAL A 34 0.744 -0.194 -5.717 1.00 0.00 O ATOM 486 CB VAL A 34 -0.845 -2.611 -6.670 1.00 0.00 C ATOM 487 CG1 VAL A 34 -0.205 -3.569 -5.677 1.00 0.00 C ATOM 488 CG2 VAL A 34 -1.983 -3.288 -7.419 1.00 0.00 C ATOM 0 H VAL A 34 -1.326 -0.231 -7.728 1.00 0.00 H new ATOM 0 HA VAL A 34 -2.159 -1.619 -5.273 1.00 0.00 H new ATOM 0 HB VAL A 34 -0.087 -2.318 -7.396 1.00 0.00 H new ATOM 0 HG11 VAL A 34 0.146 -4.457 -6.203 1.00 0.00 H new ATOM 0 HG12 VAL A 34 0.638 -3.079 -5.190 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -0.940 -3.859 -4.926 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -1.608 -4.180 -7.921 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -2.766 -3.570 -6.714 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -2.392 -2.600 -8.159 1.00 0.00 H new ATOM 498 N ILE A 35 -0.298 -0.835 -3.827 1.00 0.00 N ATOM 499 CA ILE A 35 0.732 -0.296 -2.948 1.00 0.00 C ATOM 500 C ILE A 35 1.361 -1.397 -2.100 1.00 0.00 C ATOM 501 O ILE A 35 0.668 -2.096 -1.360 1.00 0.00 O ATOM 502 CB ILE A 35 0.164 0.793 -2.017 1.00 0.00 C ATOM 503 CG1 ILE A 35 -0.523 1.886 -2.837 1.00 0.00 C ATOM 504 CG2 ILE A 35 1.272 1.384 -1.159 1.00 0.00 C ATOM 505 CD1 ILE A 35 -1.422 2.783 -2.015 1.00 0.00 C ATOM 0 H ILE A 35 -1.076 -1.281 -3.342 1.00 0.00 H new ATOM 0 HA ILE A 35 1.495 0.147 -3.589 1.00 0.00 H new ATOM 0 HB ILE A 35 -0.577 0.339 -1.358 1.00 0.00 H new ATOM 0 HG12 ILE A 35 0.238 2.496 -3.324 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -1.112 1.420 -3.627 1.00 0.00 H new ATOM 0 HG21 ILE A 35 0.857 2.152 -0.506 1.00 0.00 H new ATOM 0 HG22 ILE A 35 1.722 0.597 -0.553 1.00 0.00 H new ATOM 0 HG23 ILE A 35 2.033 1.827 -1.802 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -1.876 3.534 -2.661 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -2.205 2.185 -1.549 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -0.834 3.277 -1.242 1.00 0.00 H new ATOM 517 N ILE A 36 2.676 -1.543 -2.211 1.00 0.00 N ATOM 518 CA ILE A 36 3.398 -2.556 -1.452 1.00 0.00 C ATOM 519 C ILE A 36 3.701 -2.072 -0.038 1.00 0.00 C ATOM 520 O ILE A 36 4.625 -1.288 0.178 1.00 0.00 O ATOM 521 CB ILE A 36 4.720 -2.941 -2.143 1.00 0.00 C ATOM 522 CG1 ILE A 36 4.448 -3.474 -3.551 1.00 0.00 C ATOM 523 CG2 ILE A 36 5.469 -3.974 -1.315 1.00 0.00 C ATOM 524 CD1 ILE A 36 3.738 -4.810 -3.564 1.00 0.00 C ATOM 0 H ILE A 36 3.264 -0.973 -2.819 1.00 0.00 H new ATOM 0 HA ILE A 36 2.752 -3.433 -1.404 1.00 0.00 H new ATOM 0 HB ILE A 36 5.343 -2.050 -2.226 1.00 0.00 H new ATOM 0 HG12 ILE A 36 3.847 -2.747 -4.096 1.00 0.00 H new ATOM 0 HG13 ILE A 36 5.394 -3.569 -4.084 1.00 0.00 H new ATOM 0 HG21 ILE A 36 6.401 -4.236 -1.816 1.00 0.00 H new ATOM 0 HG22 ILE A 36 5.690 -3.561 -0.331 1.00 0.00 H new ATOM 0 HG23 ILE A 36 4.854 -4.867 -1.204 1.00 0.00 H new ATOM 0 HD11 ILE A 36 3.578 -5.127 -4.595 1.00 0.00 H new ATOM 0 HD12 ILE A 36 4.348 -5.551 -3.047 1.00 0.00 H new ATOM 0 HD13 ILE A 36 2.776 -4.716 -3.060 1.00 0.00 H new ATOM 536 N VAL A 37 2.915 -2.546 0.925 1.00 0.00 N ATOM 537 CA VAL A 37 3.099 -2.165 2.320 1.00 0.00 C ATOM 538 C VAL A 37 4.418 -2.700 2.866 1.00 0.00 C ATOM 539 O VAL A 37 4.589 -3.909 3.033 1.00 0.00 O ATOM 540 CB VAL A 37 1.944 -2.679 3.199 1.00 0.00 C ATOM 541 CG1 VAL A 37 2.118 -2.212 4.636 1.00 0.00 C ATOM 542 CG2 VAL A 37 0.605 -2.223 2.640 1.00 0.00 C ATOM 0 H VAL A 37 2.145 -3.195 0.764 1.00 0.00 H new ATOM 0 HA VAL A 37 3.112 -1.076 2.352 1.00 0.00 H new ATOM 0 HB VAL A 37 1.962 -3.769 3.192 1.00 0.00 H new ATOM 0 HG11 VAL A 37 1.292 -2.585 5.242 1.00 0.00 H new ATOM 0 HG12 VAL A 37 3.060 -2.594 5.031 1.00 0.00 H new ATOM 0 HG13 VAL A 37 2.127 -1.122 4.666 1.00 0.00 H new ATOM 0 HG21 VAL A 37 -0.200 -2.595 3.274 1.00 0.00 H new ATOM 0 HG22 VAL A 37 0.573 -1.134 2.615 1.00 0.00 H new ATOM 0 HG23 VAL A 37 0.481 -2.613 1.630 1.00 0.00 H new ATOM 552 N THR A 38 5.349 -1.792 3.144 1.00 0.00 N ATOM 553 CA THR A 38 6.653 -2.173 3.671 1.00 0.00 C ATOM 554 C THR A 38 6.795 -1.766 5.133 1.00 0.00 C ATOM 555 O THR A 38 7.371 -2.497 5.938 1.00 0.00 O ATOM 556 CB THR A 38 7.795 -1.534 2.860 1.00 0.00 C ATOM 557 OG1 THR A 38 7.636 -0.112 2.825 1.00 0.00 O ATOM 558 CG2 THR A 38 7.822 -2.081 1.440 1.00 0.00 C ATOM 0 H THR A 38 5.224 -0.788 3.013 1.00 0.00 H new ATOM 0 HA THR A 38 6.722 -3.258 3.590 1.00 0.00 H new ATOM 0 HB THR A 38 8.738 -1.781 3.347 1.00 0.00 H new ATOM 0 HG1 THR A 38 8.368 0.286 2.309 1.00 0.00 H new ATOM 0 HG21 THR A 38 8.637 -1.615 0.886 1.00 0.00 H new ATOM 0 HG22 THR A 38 7.973 -3.160 1.469 1.00 0.00 H new ATOM 0 HG23 THR A 38 6.875 -1.860 0.947 1.00 0.00 H new ATOM 566 N GLY A 39 6.265 -0.595 5.471 1.00 0.00 N ATOM 567 CA GLY A 39 6.343 -0.111 6.837 1.00 0.00 C ATOM 568 C GLY A 39 5.001 0.359 7.363 1.00 0.00 C ATOM 569 O GLY A 39 4.599 1.498 7.126 1.00 0.00 O ATOM 0 H GLY A 39 5.783 0.028 4.823 1.00 0.00 H new ATOM 0 HA2 GLY A 39 6.724 -0.905 7.479 1.00 0.00 H new ATOM 0 HA3 GLY A 39 7.058 0.710 6.888 1.00 0.00 H new ATOM 573 N GLU A 40 4.307 -0.521 8.078 1.00 0.00 N ATOM 574 CA GLU A 40 3.000 -0.189 8.636 1.00 0.00 C ATOM 575 C GLU A 40 3.136 0.816 9.776 1.00 0.00 C ATOM 576 O GLU A 40 3.453 0.449 10.907 1.00 0.00 O ATOM 577 CB GLU A 40 2.300 -1.453 9.137 1.00 0.00 C ATOM 578 CG GLU A 40 1.711 -2.304 8.025 1.00 0.00 C ATOM 579 CD GLU A 40 2.688 -3.337 7.500 1.00 0.00 C ATOM 580 OE1 GLU A 40 3.853 -2.972 7.241 1.00 0.00 O ATOM 581 OE2 GLU A 40 2.288 -4.510 7.347 1.00 0.00 O ATOM 0 H GLU A 40 4.627 -1.467 8.284 1.00 0.00 H new ATOM 0 HA GLU A 40 2.399 0.262 7.846 1.00 0.00 H new ATOM 0 HB2 GLU A 40 3.013 -2.053 9.703 1.00 0.00 H new ATOM 0 HB3 GLU A 40 1.504 -1.169 9.826 1.00 0.00 H new ATOM 0 HG2 GLU A 40 0.818 -2.809 8.393 1.00 0.00 H new ATOM 0 HG3 GLU A 40 1.397 -1.657 7.206 1.00 0.00 H new ATOM 588 N GLU A 41 2.893 2.087 9.468 1.00 0.00 N ATOM 589 CA GLU A 41 2.989 3.145 10.466 1.00 0.00 C ATOM 590 C GLU A 41 2.082 2.855 11.658 1.00 0.00 C ATOM 591 O GLU A 41 2.502 2.950 12.811 1.00 0.00 O ATOM 592 CB GLU A 41 2.619 4.495 9.848 1.00 0.00 C ATOM 593 CG GLU A 41 2.876 5.677 10.768 1.00 0.00 C ATOM 594 CD GLU A 41 4.300 6.191 10.676 1.00 0.00 C ATOM 595 OE1 GLU A 41 4.562 7.061 9.820 1.00 0.00 O ATOM 596 OE2 GLU A 41 5.151 5.722 11.460 1.00 0.00 O ATOM 0 H GLU A 41 2.629 2.408 8.537 1.00 0.00 H new ATOM 0 HA GLU A 41 4.020 3.183 10.817 1.00 0.00 H new ATOM 0 HB2 GLU A 41 3.187 4.632 8.928 1.00 0.00 H new ATOM 0 HB3 GLU A 41 1.564 4.482 9.573 1.00 0.00 H new ATOM 0 HG2 GLU A 41 2.186 6.483 10.518 1.00 0.00 H new ATOM 0 HG3 GLU A 41 2.665 5.384 11.797 1.00 0.00 H new ATOM 603 N ASP A 42 0.834 2.499 11.370 1.00 0.00 N ATOM 604 CA ASP A 42 -0.135 2.192 12.417 1.00 0.00 C ATOM 605 C ASP A 42 -1.267 1.326 11.873 1.00 0.00 C ATOM 606 O ASP A 42 -1.238 0.906 10.717 1.00 0.00 O ATOM 607 CB ASP A 42 -0.702 3.483 13.010 1.00 0.00 C ATOM 608 CG ASP A 42 -1.009 4.521 11.948 1.00 0.00 C ATOM 609 OD1 ASP A 42 -0.053 5.118 11.407 1.00 0.00 O ATOM 610 OD2 ASP A 42 -2.204 4.738 11.658 1.00 0.00 O ATOM 0 H ASP A 42 0.470 2.416 10.421 1.00 0.00 H new ATOM 0 HA ASP A 42 0.378 1.636 13.202 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -1.612 3.255 13.566 1.00 0.00 H new ATOM 0 HB3 ASP A 42 0.012 3.896 13.723 1.00 0.00 H new ATOM 615 N GLN A 43 -2.260 1.065 12.715 1.00 0.00 N ATOM 616 CA GLN A 43 -3.402 0.247 12.319 1.00 0.00 C ATOM 617 C GLN A 43 -4.379 1.053 11.470 1.00 0.00 C ATOM 618 O GLN A 43 -5.445 0.561 11.100 1.00 0.00 O ATOM 619 CB GLN A 43 -4.115 -0.303 13.554 1.00 0.00 C ATOM 620 CG GLN A 43 -4.959 -1.535 13.271 1.00 0.00 C ATOM 621 CD GLN A 43 -6.147 -1.657 14.205 1.00 0.00 C ATOM 622 OE1 GLN A 43 -6.197 -1.011 15.252 1.00 0.00 O ATOM 623 NE2 GLN A 43 -7.114 -2.486 13.829 1.00 0.00 N ATOM 0 H GLN A 43 -2.298 1.407 13.675 1.00 0.00 H new ATOM 0 HA GLN A 43 -3.031 -0.586 11.722 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -3.372 -0.548 14.313 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -4.753 0.476 13.972 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -5.314 -1.499 12.241 1.00 0.00 H new ATOM 0 HG3 GLN A 43 -4.337 -2.425 13.363 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -7.032 -3.002 12.953 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -7.939 -2.607 14.416 1.00 0.00 H new ATOM 632 N GLU A 44 -4.009 2.292 11.164 1.00 0.00 N ATOM 633 CA GLU A 44 -4.855 3.166 10.359 1.00 0.00 C ATOM 634 C GLU A 44 -4.120 3.630 9.105 1.00 0.00 C ATOM 635 O GLU A 44 -4.710 3.734 8.030 1.00 0.00 O ATOM 636 CB GLU A 44 -5.301 4.378 11.180 1.00 0.00 C ATOM 637 CG GLU A 44 -6.182 4.019 12.365 1.00 0.00 C ATOM 638 CD GLU A 44 -6.400 5.190 13.304 1.00 0.00 C ATOM 639 OE1 GLU A 44 -5.568 5.381 14.217 1.00 0.00 O ATOM 640 OE2 GLU A 44 -7.402 5.914 13.128 1.00 0.00 O ATOM 0 H GLU A 44 -3.129 2.714 11.461 1.00 0.00 H new ATOM 0 HA GLU A 44 -5.735 2.599 10.055 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -4.419 4.907 11.541 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -5.842 5.067 10.531 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -7.147 3.664 12.002 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -5.727 3.196 12.916 1.00 0.00 H new ATOM 647 N TRP A 45 -2.830 3.908 9.252 1.00 0.00 N ATOM 648 CA TRP A 45 -2.014 4.362 8.131 1.00 0.00 C ATOM 649 C TRP A 45 -0.818 3.440 7.920 1.00 0.00 C ATOM 650 O TRP A 45 -0.168 3.023 8.879 1.00 0.00 O ATOM 651 CB TRP A 45 -1.534 5.794 8.370 1.00 0.00 C ATOM 652 CG TRP A 45 -2.630 6.812 8.274 1.00 0.00 C ATOM 653 CD1 TRP A 45 -3.767 6.865 9.029 1.00 0.00 C ATOM 654 CD2 TRP A 45 -2.693 7.920 7.369 1.00 0.00 C ATOM 655 NE1 TRP A 45 -4.533 7.940 8.649 1.00 0.00 N ATOM 656 CE2 TRP A 45 -3.896 8.604 7.633 1.00 0.00 C ATOM 657 CE3 TRP A 45 -1.850 8.403 6.365 1.00 0.00 C ATOM 658 CZ2 TRP A 45 -4.275 9.743 6.927 1.00 0.00 C ATOM 659 CZ3 TRP A 45 -2.228 9.533 5.665 1.00 0.00 C ATOM 660 CH2 TRP A 45 -3.431 10.193 5.949 1.00 0.00 C ATOM 0 H TRP A 45 -2.326 3.827 10.135 1.00 0.00 H new ATOM 0 HA TRP A 45 -2.630 4.338 7.232 1.00 0.00 H new ATOM 0 HB2 TRP A 45 -1.076 5.856 9.357 1.00 0.00 H new ATOM 0 HB3 TRP A 45 -0.759 6.036 7.643 1.00 0.00 H new ATOM 0 HD1 TRP A 45 -4.026 6.165 9.810 1.00 0.00 H new ATOM 0 HE1 TRP A 45 -5.431 8.202 9.057 1.00 0.00 H new ATOM 0 HE3 TRP A 45 -0.920 7.902 6.140 1.00 0.00 H new ATOM 0 HZ2 TRP A 45 -5.202 10.253 7.144 1.00 0.00 H new ATOM 0 HZ3 TRP A 45 -1.585 9.914 4.885 1.00 0.00 H new ATOM 0 HH2 TRP A 45 -3.697 11.074 5.385 1.00 0.00 H new ATOM 671 N TRP A 46 -0.532 3.127 6.661 1.00 0.00 N ATOM 672 CA TRP A 46 0.587 2.254 6.327 1.00 0.00 C ATOM 673 C TRP A 46 1.567 2.958 5.395 1.00 0.00 C ATOM 674 O TRP A 46 1.275 4.035 4.873 1.00 0.00 O ATOM 675 CB TRP A 46 0.080 0.967 5.675 1.00 0.00 C ATOM 676 CG TRP A 46 -0.613 0.047 6.634 1.00 0.00 C ATOM 677 CD1 TRP A 46 -0.578 0.109 7.998 1.00 0.00 C ATOM 678 CD2 TRP A 46 -1.441 -1.072 6.303 1.00 0.00 C ATOM 679 NE1 TRP A 46 -1.335 -0.904 8.535 1.00 0.00 N ATOM 680 CE2 TRP A 46 -1.876 -1.643 7.515 1.00 0.00 C ATOM 681 CE3 TRP A 46 -1.861 -1.647 5.099 1.00 0.00 C ATOM 682 CZ2 TRP A 46 -2.706 -2.759 7.556 1.00 0.00 C ATOM 683 CZ3 TRP A 46 -2.684 -2.755 5.142 1.00 0.00 C ATOM 684 CH2 TRP A 46 -3.101 -3.302 6.364 1.00 0.00 C ATOM 0 H TRP A 46 -1.059 3.465 5.856 1.00 0.00 H new ATOM 0 HA TRP A 46 1.108 2.004 7.251 1.00 0.00 H new ATOM 0 HB2 TRP A 46 -0.607 1.223 4.868 1.00 0.00 H new ATOM 0 HB3 TRP A 46 0.921 0.442 5.223 1.00 0.00 H new ATOM 0 HD1 TRP A 46 -0.035 0.846 8.571 1.00 0.00 H new ATOM 0 HE1 TRP A 46 -1.472 -1.078 9.531 1.00 0.00 H new ATOM 0 HE3 TRP A 46 -1.547 -1.232 4.153 1.00 0.00 H new ATOM 0 HZ2 TRP A 46 -3.027 -3.182 8.496 1.00 0.00 H new ATOM 0 HZ3 TRP A 46 -3.012 -3.208 4.218 1.00 0.00 H new ATOM 0 HH2 TRP A 46 -3.746 -4.168 6.364 1.00 0.00 H new ATOM 695 N ILE A 47 2.727 2.345 5.190 1.00 0.00 N ATOM 696 CA ILE A 47 3.749 2.915 4.320 1.00 0.00 C ATOM 697 C ILE A 47 4.189 1.912 3.259 1.00 0.00 C ATOM 698 O ILE A 47 4.338 0.722 3.538 1.00 0.00 O ATOM 699 CB ILE A 47 4.982 3.369 5.122 1.00 0.00 C ATOM 700 CG1 ILE A 47 4.550 4.106 6.391 1.00 0.00 C ATOM 701 CG2 ILE A 47 5.873 4.257 4.266 1.00 0.00 C ATOM 702 CD1 ILE A 47 5.677 4.334 7.373 1.00 0.00 C ATOM 0 H ILE A 47 2.983 1.454 5.614 1.00 0.00 H new ATOM 0 HA ILE A 47 3.302 3.782 3.835 1.00 0.00 H new ATOM 0 HB ILE A 47 5.552 2.487 5.413 1.00 0.00 H new ATOM 0 HG12 ILE A 47 4.121 5.069 6.113 1.00 0.00 H new ATOM 0 HG13 ILE A 47 3.762 3.535 6.882 1.00 0.00 H new ATOM 0 HG21 ILE A 47 6.741 4.570 4.847 1.00 0.00 H new ATOM 0 HG22 ILE A 47 6.205 3.702 3.389 1.00 0.00 H new ATOM 0 HG23 ILE A 47 5.313 5.136 3.948 1.00 0.00 H new ATOM 0 HD11 ILE A 47 5.296 4.861 8.248 1.00 0.00 H new ATOM 0 HD12 ILE A 47 6.092 3.374 7.680 1.00 0.00 H new ATOM 0 HD13 ILE A 47 6.457 4.931 6.900 1.00 0.00 H new ATOM 714 N GLY A 48 4.396 2.401 2.040 1.00 0.00 N ATOM 715 CA GLY A 48 4.818 1.534 0.954 1.00 0.00 C ATOM 716 C GLY A 48 5.131 2.303 -0.313 1.00 0.00 C ATOM 717 O GLY A 48 5.049 3.532 -0.339 1.00 0.00 O ATOM 0 H GLY A 48 4.279 3.382 1.785 1.00 0.00 H new ATOM 0 HA2 GLY A 48 5.701 0.974 1.263 1.00 0.00 H new ATOM 0 HA3 GLY A 48 4.033 0.806 0.749 1.00 0.00 H new ATOM 721 N HIS A 49 5.491 1.579 -1.369 1.00 0.00 N ATOM 722 CA HIS A 49 5.818 2.202 -2.647 1.00 0.00 C ATOM 723 C HIS A 49 5.015 1.571 -3.780 1.00 0.00 C ATOM 724 O HIS A 49 4.761 0.366 -3.777 1.00 0.00 O ATOM 725 CB HIS A 49 7.314 2.072 -2.933 1.00 0.00 C ATOM 726 CG HIS A 49 7.804 0.657 -2.929 1.00 0.00 C ATOM 727 ND1 HIS A 49 7.287 -0.322 -3.751 1.00 0.00 N ATOM 728 CD2 HIS A 49 8.772 0.057 -2.197 1.00 0.00 C ATOM 729 CE1 HIS A 49 7.913 -1.462 -3.524 1.00 0.00 C ATOM 730 NE2 HIS A 49 8.821 -1.259 -2.585 1.00 0.00 N ATOM 0 H HIS A 49 5.564 0.562 -1.365 1.00 0.00 H new ATOM 0 HA HIS A 49 5.558 3.259 -2.586 1.00 0.00 H new ATOM 0 HB2 HIS A 49 7.530 2.520 -3.903 1.00 0.00 H new ATOM 0 HB3 HIS A 49 7.869 2.642 -2.188 1.00 0.00 H new ATOM 0 HD1 HIS A 49 6.537 -0.186 -4.429 1.00 0.00 H new ATOM 0 HD2 HIS A 49 9.391 0.527 -1.447 1.00 0.00 H new ATOM 0 HE1 HIS A 49 7.717 -2.401 -4.021 1.00 0.00 H new ATOM 739 N ILE A 50 4.616 2.392 -4.746 1.00 0.00 N ATOM 740 CA ILE A 50 3.842 1.913 -5.885 1.00 0.00 C ATOM 741 C ILE A 50 4.594 0.824 -6.642 1.00 0.00 C ATOM 742 O ILE A 50 5.759 0.995 -6.999 1.00 0.00 O ATOM 743 CB ILE A 50 3.503 3.059 -6.856 1.00 0.00 C ATOM 744 CG1 ILE A 50 2.598 4.085 -6.174 1.00 0.00 C ATOM 745 CG2 ILE A 50 2.840 2.510 -8.110 1.00 0.00 C ATOM 746 CD1 ILE A 50 1.185 3.591 -5.950 1.00 0.00 C ATOM 0 H ILE A 50 4.816 3.392 -4.763 1.00 0.00 H new ATOM 0 HA ILE A 50 2.915 1.500 -5.486 1.00 0.00 H new ATOM 0 HB ILE A 50 4.429 3.556 -7.145 1.00 0.00 H new ATOM 0 HG12 ILE A 50 3.034 4.361 -5.214 1.00 0.00 H new ATOM 0 HG13 ILE A 50 2.566 4.990 -6.781 1.00 0.00 H new ATOM 0 HG21 ILE A 50 2.606 3.331 -8.787 1.00 0.00 H new ATOM 0 HG22 ILE A 50 3.517 1.814 -8.605 1.00 0.00 H new ATOM 0 HG23 ILE A 50 1.921 1.991 -7.838 1.00 0.00 H new ATOM 0 HD11 ILE A 50 0.600 4.371 -5.462 1.00 0.00 H new ATOM 0 HD12 ILE A 50 0.730 3.342 -6.909 1.00 0.00 H new ATOM 0 HD13 ILE A 50 1.206 2.704 -5.317 1.00 0.00 H new ATOM 758 N GLU A 51 3.919 -0.295 -6.884 1.00 0.00 N ATOM 759 CA GLU A 51 4.525 -1.412 -7.599 1.00 0.00 C ATOM 760 C GLU A 51 5.210 -0.932 -8.876 1.00 0.00 C ATOM 761 O GLU A 51 4.713 -0.040 -9.563 1.00 0.00 O ATOM 762 CB GLU A 51 3.465 -2.462 -7.940 1.00 0.00 C ATOM 763 CG GLU A 51 4.048 -3.782 -8.415 1.00 0.00 C ATOM 764 CD GLU A 51 4.248 -3.825 -9.917 1.00 0.00 C ATOM 765 OE1 GLU A 51 4.460 -2.752 -10.520 1.00 0.00 O ATOM 766 OE2 GLU A 51 4.193 -4.933 -10.492 1.00 0.00 O ATOM 0 H GLU A 51 2.953 -0.452 -6.596 1.00 0.00 H new ATOM 0 HA GLU A 51 5.277 -1.862 -6.950 1.00 0.00 H new ATOM 0 HB2 GLU A 51 2.848 -2.643 -7.060 1.00 0.00 H new ATOM 0 HB3 GLU A 51 2.808 -2.065 -8.714 1.00 0.00 H new ATOM 0 HG2 GLU A 51 5.004 -3.951 -7.920 1.00 0.00 H new ATOM 0 HG3 GLU A 51 3.386 -4.595 -8.117 1.00 0.00 H new ATOM 773 N GLY A 52 6.356 -1.531 -9.186 1.00 0.00 N ATOM 774 CA GLY A 52 7.092 -1.151 -10.378 1.00 0.00 C ATOM 775 C GLY A 52 7.841 0.156 -10.205 1.00 0.00 C ATOM 776 O GLY A 52 9.009 0.262 -10.580 1.00 0.00 O ATOM 0 H GLY A 52 6.788 -2.272 -8.634 1.00 0.00 H new ATOM 0 HA2 GLY A 52 7.799 -1.941 -10.632 1.00 0.00 H new ATOM 0 HA3 GLY A 52 6.400 -1.062 -11.215 1.00 0.00 H new ATOM 780 N GLN A 53 7.168 1.151 -9.639 1.00 0.00 N ATOM 781 CA GLN A 53 7.779 2.457 -9.420 1.00 0.00 C ATOM 782 C GLN A 53 8.089 2.673 -7.943 1.00 0.00 C ATOM 783 O GLN A 53 7.298 3.244 -7.194 1.00 0.00 O ATOM 784 CB GLN A 53 6.854 3.566 -9.926 1.00 0.00 C ATOM 785 CG GLN A 53 6.887 3.746 -11.435 1.00 0.00 C ATOM 786 CD GLN A 53 5.648 4.438 -11.967 1.00 0.00 C ATOM 787 OE1 GLN A 53 4.872 3.853 -12.723 1.00 0.00 O ATOM 788 NE2 GLN A 53 5.456 5.693 -11.576 1.00 0.00 N ATOM 0 H GLN A 53 6.201 1.079 -9.324 1.00 0.00 H new ATOM 0 HA GLN A 53 8.715 2.490 -9.977 1.00 0.00 H new ATOM 0 HB2 GLN A 53 5.832 3.344 -9.617 1.00 0.00 H new ATOM 0 HB3 GLN A 53 7.134 4.506 -9.450 1.00 0.00 H new ATOM 0 HG2 GLN A 53 7.768 4.326 -11.709 1.00 0.00 H new ATOM 0 HG3 GLN A 53 6.987 2.771 -11.911 1.00 0.00 H new ATOM 0 HE21 GLN A 53 6.125 6.140 -10.948 1.00 0.00 H new ATOM 0 HE22 GLN A 53 4.640 6.210 -11.903 1.00 0.00 H new ATOM 797 N PRO A 54 9.271 2.205 -7.513 1.00 0.00 N ATOM 798 CA PRO A 54 9.714 2.334 -6.121 1.00 0.00 C ATOM 799 C PRO A 54 10.038 3.777 -5.749 1.00 0.00 C ATOM 800 O PRO A 54 9.854 4.188 -4.603 1.00 0.00 O ATOM 801 CB PRO A 54 10.977 1.472 -6.070 1.00 0.00 C ATOM 802 CG PRO A 54 11.482 1.456 -7.471 1.00 0.00 C ATOM 803 CD PRO A 54 10.264 1.514 -8.351 1.00 0.00 C ATOM 0 HA PRO A 54 8.942 2.025 -5.416 1.00 0.00 H new ATOM 0 HB2 PRO A 54 11.716 1.892 -5.388 1.00 0.00 H new ATOM 0 HB3 PRO A 54 10.755 0.465 -5.718 1.00 0.00 H new ATOM 0 HG2 PRO A 54 12.140 2.305 -7.658 1.00 0.00 H new ATOM 0 HG3 PRO A 54 12.062 0.554 -7.666 1.00 0.00 H new ATOM 0 HD2 PRO A 54 10.461 2.060 -9.274 1.00 0.00 H new ATOM 0 HD3 PRO A 54 9.926 0.518 -8.636 1.00 0.00 H new ATOM 811 N GLU A 55 10.521 4.541 -6.724 1.00 0.00 N ATOM 812 CA GLU A 55 10.871 5.939 -6.495 1.00 0.00 C ATOM 813 C GLU A 55 9.764 6.659 -5.733 1.00 0.00 C ATOM 814 O GLU A 55 10.015 7.643 -5.035 1.00 0.00 O ATOM 815 CB GLU A 55 11.132 6.646 -7.827 1.00 0.00 C ATOM 816 CG GLU A 55 9.969 6.558 -8.801 1.00 0.00 C ATOM 817 CD GLU A 55 10.374 6.887 -10.225 1.00 0.00 C ATOM 818 OE1 GLU A 55 11.171 7.829 -10.412 1.00 0.00 O ATOM 819 OE2 GLU A 55 9.893 6.201 -11.151 1.00 0.00 O ATOM 0 H GLU A 55 10.679 4.217 -7.678 1.00 0.00 H new ATOM 0 HA GLU A 55 11.779 5.966 -5.893 1.00 0.00 H new ATOM 0 HB2 GLU A 55 11.355 7.695 -7.634 1.00 0.00 H new ATOM 0 HB3 GLU A 55 12.018 6.212 -8.291 1.00 0.00 H new ATOM 0 HG2 GLU A 55 9.549 5.553 -8.770 1.00 0.00 H new ATOM 0 HG3 GLU A 55 9.182 7.242 -8.484 1.00 0.00 H new ATOM 826 N ARG A 56 8.539 6.164 -5.871 1.00 0.00 N ATOM 827 CA ARG A 56 7.392 6.762 -5.198 1.00 0.00 C ATOM 828 C ARG A 56 7.059 6.003 -3.916 1.00 0.00 C ATOM 829 O ARG A 56 6.585 4.867 -3.959 1.00 0.00 O ATOM 830 CB ARG A 56 6.176 6.774 -6.127 1.00 0.00 C ATOM 831 CG ARG A 56 6.199 7.901 -7.145 1.00 0.00 C ATOM 832 CD ARG A 56 5.024 7.809 -8.105 1.00 0.00 C ATOM 833 NE ARG A 56 3.847 8.511 -7.601 1.00 0.00 N ATOM 834 CZ ARG A 56 3.642 9.813 -7.766 1.00 0.00 C ATOM 835 NH1 ARG A 56 4.530 10.550 -8.420 1.00 0.00 N ATOM 836 NH2 ARG A 56 2.547 10.381 -7.278 1.00 0.00 N ATOM 0 H ARG A 56 8.315 5.350 -6.443 1.00 0.00 H new ATOM 0 HA ARG A 56 7.650 7.788 -4.937 1.00 0.00 H new ATOM 0 HB2 ARG A 56 6.122 5.821 -6.654 1.00 0.00 H new ATOM 0 HB3 ARG A 56 5.271 6.857 -5.526 1.00 0.00 H new ATOM 0 HG2 ARG A 56 6.173 8.860 -6.628 1.00 0.00 H new ATOM 0 HG3 ARG A 56 7.133 7.866 -7.707 1.00 0.00 H new ATOM 0 HD2 ARG A 56 5.311 8.229 -9.069 1.00 0.00 H new ATOM 0 HD3 ARG A 56 4.776 6.761 -8.274 1.00 0.00 H new ATOM 0 HE ARG A 56 3.144 7.972 -7.095 1.00 0.00 H new ATOM 0 HH11 ARG A 56 5.373 10.117 -8.798 1.00 0.00 H new ATOM 0 HH12 ARG A 56 4.370 11.550 -8.545 1.00 0.00 H new ATOM 0 HH21 ARG A 56 1.861 9.818 -6.775 1.00 0.00 H new ATOM 0 HH22 ARG A 56 2.391 11.381 -7.405 1.00 0.00 H new ATOM 850 N LYS A 57 7.310 6.637 -2.776 1.00 0.00 N ATOM 851 CA LYS A 57 7.038 6.025 -1.482 1.00 0.00 C ATOM 852 C LYS A 57 6.478 7.050 -0.501 1.00 0.00 C ATOM 853 O LYS A 57 7.127 8.052 -0.198 1.00 0.00 O ATOM 854 CB LYS A 57 8.312 5.400 -0.912 1.00 0.00 C ATOM 855 CG LYS A 57 9.512 6.331 -0.941 1.00 0.00 C ATOM 856 CD LYS A 57 10.308 6.174 -2.226 1.00 0.00 C ATOM 857 CE LYS A 57 11.451 5.183 -2.056 1.00 0.00 C ATOM 858 NZ LYS A 57 11.049 3.803 -2.443 1.00 0.00 N ATOM 0 H LYS A 57 7.702 7.577 -2.723 1.00 0.00 H new ATOM 0 HA LYS A 57 6.292 5.244 -1.628 1.00 0.00 H new ATOM 0 HB2 LYS A 57 8.127 5.092 0.117 1.00 0.00 H new ATOM 0 HB3 LYS A 57 8.549 4.498 -1.477 1.00 0.00 H new ATOM 0 HG2 LYS A 57 9.175 7.363 -0.844 1.00 0.00 H new ATOM 0 HG3 LYS A 57 10.155 6.124 -0.086 1.00 0.00 H new ATOM 0 HD2 LYS A 57 9.648 5.836 -3.025 1.00 0.00 H new ATOM 0 HD3 LYS A 57 10.706 7.142 -2.529 1.00 0.00 H new ATOM 0 HE2 LYS A 57 12.299 5.498 -2.664 1.00 0.00 H new ATOM 0 HE3 LYS A 57 11.784 5.187 -1.018 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 11.897 3.209 -2.543 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 10.431 3.403 -1.709 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 10.538 3.831 -3.348 1.00 0.00 H new ATOM 872 N GLY A 58 5.271 6.794 -0.008 1.00 0.00 N ATOM 873 CA GLY A 58 4.646 7.704 0.935 1.00 0.00 C ATOM 874 C GLY A 58 3.550 7.040 1.743 1.00 0.00 C ATOM 875 O GLY A 58 2.974 6.039 1.317 1.00 0.00 O ATOM 0 H GLY A 58 4.714 5.973 -0.244 1.00 0.00 H new ATOM 0 HA2 GLY A 58 5.404 8.098 1.612 1.00 0.00 H new ATOM 0 HA3 GLY A 58 4.230 8.554 0.394 1.00 0.00 H new ATOM 879 N VAL A 59 3.262 7.594 2.916 1.00 0.00 N ATOM 880 CA VAL A 59 2.228 7.049 3.787 1.00 0.00 C ATOM 881 C VAL A 59 0.838 7.308 3.220 1.00 0.00 C ATOM 882 O VAL A 59 0.598 8.330 2.576 1.00 0.00 O ATOM 883 CB VAL A 59 2.313 7.649 5.203 1.00 0.00 C ATOM 884 CG1 VAL A 59 1.954 9.127 5.179 1.00 0.00 C ATOM 885 CG2 VAL A 59 1.407 6.888 6.160 1.00 0.00 C ATOM 0 H VAL A 59 3.731 8.421 3.285 1.00 0.00 H new ATOM 0 HA VAL A 59 2.398 5.974 3.845 1.00 0.00 H new ATOM 0 HB VAL A 59 3.339 7.554 5.558 1.00 0.00 H new ATOM 0 HG11 VAL A 59 2.020 9.534 6.188 1.00 0.00 H new ATOM 0 HG12 VAL A 59 2.647 9.659 4.527 1.00 0.00 H new ATOM 0 HG13 VAL A 59 0.938 9.249 4.804 1.00 0.00 H new ATOM 0 HG21 VAL A 59 1.480 7.326 7.156 1.00 0.00 H new ATOM 0 HG22 VAL A 59 0.376 6.949 5.811 1.00 0.00 H new ATOM 0 HG23 VAL A 59 1.715 5.843 6.200 1.00 0.00 H new ATOM 895 N PHE A 60 -0.078 6.375 3.462 1.00 0.00 N ATOM 896 CA PHE A 60 -1.446 6.503 2.975 1.00 0.00 C ATOM 897 C PHE A 60 -2.435 5.892 3.964 1.00 0.00 C ATOM 898 O PHE A 60 -2.128 4.938 4.679 1.00 0.00 O ATOM 899 CB PHE A 60 -1.588 5.825 1.610 1.00 0.00 C ATOM 900 CG PHE A 60 -1.072 4.415 1.584 1.00 0.00 C ATOM 901 CD1 PHE A 60 0.288 4.160 1.639 1.00 0.00 C ATOM 902 CD2 PHE A 60 -1.948 3.344 1.505 1.00 0.00 C ATOM 903 CE1 PHE A 60 0.765 2.863 1.614 1.00 0.00 C ATOM 904 CE2 PHE A 60 -1.477 2.045 1.481 1.00 0.00 C ATOM 905 CZ PHE A 60 -0.118 1.804 1.537 1.00 0.00 C ATOM 0 H PHE A 60 0.103 5.523 3.992 1.00 0.00 H new ATOM 0 HA PHE A 60 -1.671 7.564 2.872 1.00 0.00 H new ATOM 0 HB2 PHE A 60 -2.639 5.824 1.321 1.00 0.00 H new ATOM 0 HB3 PHE A 60 -1.053 6.413 0.864 1.00 0.00 H new ATOM 0 HD1 PHE A 60 0.984 4.984 1.702 1.00 0.00 H new ATOM 0 HD2 PHE A 60 -3.012 3.527 1.462 1.00 0.00 H new ATOM 0 HE1 PHE A 60 1.828 2.678 1.655 1.00 0.00 H new ATOM 0 HE2 PHE A 60 -2.170 1.219 1.419 1.00 0.00 H new ATOM 0 HZ PHE A 60 0.253 0.790 1.521 1.00 0.00 H new ATOM 915 N PRO A 61 -3.652 6.454 4.007 1.00 0.00 N ATOM 916 CA PRO A 61 -4.711 5.982 4.904 1.00 0.00 C ATOM 917 C PRO A 61 -5.250 4.616 4.495 1.00 0.00 C ATOM 918 O PRO A 61 -5.839 4.465 3.425 1.00 0.00 O ATOM 919 CB PRO A 61 -5.798 7.050 4.761 1.00 0.00 C ATOM 920 CG PRO A 61 -5.573 7.643 3.413 1.00 0.00 C ATOM 921 CD PRO A 61 -4.088 7.594 3.182 1.00 0.00 C ATOM 0 HA PRO A 61 -4.353 5.852 5.925 1.00 0.00 H new ATOM 0 HB2 PRO A 61 -6.794 6.614 4.840 1.00 0.00 H new ATOM 0 HB3 PRO A 61 -5.717 7.804 5.544 1.00 0.00 H new ATOM 0 HG2 PRO A 61 -6.106 7.082 2.646 1.00 0.00 H new ATOM 0 HG3 PRO A 61 -5.941 8.668 3.371 1.00 0.00 H new ATOM 0 HD2 PRO A 61 -3.850 7.443 2.129 1.00 0.00 H new ATOM 0 HD3 PRO A 61 -3.603 8.521 3.488 1.00 0.00 H new ATOM 929 N VAL A 62 -5.045 3.623 5.354 1.00 0.00 N ATOM 930 CA VAL A 62 -5.511 2.268 5.083 1.00 0.00 C ATOM 931 C VAL A 62 -7.018 2.243 4.850 1.00 0.00 C ATOM 932 O VAL A 62 -7.535 1.359 4.168 1.00 0.00 O ATOM 933 CB VAL A 62 -5.166 1.314 6.243 1.00 0.00 C ATOM 934 CG1 VAL A 62 -5.551 -0.115 5.890 1.00 0.00 C ATOM 935 CG2 VAL A 62 -3.688 1.406 6.586 1.00 0.00 C ATOM 0 H VAL A 62 -4.559 3.731 6.244 1.00 0.00 H new ATOM 0 HA VAL A 62 -5.000 1.931 4.181 1.00 0.00 H new ATOM 0 HB VAL A 62 -5.739 1.614 7.121 1.00 0.00 H new ATOM 0 HG11 VAL A 62 -5.300 -0.775 6.720 1.00 0.00 H new ATOM 0 HG12 VAL A 62 -6.623 -0.166 5.697 1.00 0.00 H new ATOM 0 HG13 VAL A 62 -5.006 -0.429 5.000 1.00 0.00 H new ATOM 0 HG21 VAL A 62 -3.462 0.726 7.407 1.00 0.00 H new ATOM 0 HG22 VAL A 62 -3.094 1.132 5.714 1.00 0.00 H new ATOM 0 HG23 VAL A 62 -3.446 2.426 6.883 1.00 0.00 H new ATOM 945 N SER A 63 -7.716 3.219 5.420 1.00 0.00 N ATOM 946 CA SER A 63 -9.165 3.308 5.277 1.00 0.00 C ATOM 947 C SER A 63 -9.548 3.645 3.839 1.00 0.00 C ATOM 948 O SER A 63 -10.725 3.626 3.478 1.00 0.00 O ATOM 949 CB SER A 63 -9.729 4.364 6.229 1.00 0.00 C ATOM 950 OG SER A 63 -11.129 4.504 6.062 1.00 0.00 O ATOM 0 H SER A 63 -7.302 3.960 5.986 1.00 0.00 H new ATOM 0 HA SER A 63 -9.591 2.337 5.530 1.00 0.00 H new ATOM 0 HB2 SER A 63 -9.508 4.085 7.259 1.00 0.00 H new ATOM 0 HB3 SER A 63 -9.240 5.321 6.047 1.00 0.00 H new ATOM 0 HG SER A 63 -11.399 4.102 5.210 1.00 0.00 H new ATOM 956 N PHE A 64 -8.547 3.954 3.023 1.00 0.00 N ATOM 957 CA PHE A 64 -8.778 4.297 1.624 1.00 0.00 C ATOM 958 C PHE A 64 -8.387 3.140 0.709 1.00 0.00 C ATOM 959 O PHE A 64 -8.720 3.133 -0.476 1.00 0.00 O ATOM 960 CB PHE A 64 -7.986 5.551 1.247 1.00 0.00 C ATOM 961 CG PHE A 64 -8.695 6.831 1.585 1.00 0.00 C ATOM 962 CD1 PHE A 64 -9.184 7.051 2.862 1.00 0.00 C ATOM 963 CD2 PHE A 64 -8.872 7.814 0.624 1.00 0.00 C ATOM 964 CE1 PHE A 64 -9.838 8.229 3.174 1.00 0.00 C ATOM 965 CE2 PHE A 64 -9.524 8.994 0.931 1.00 0.00 C ATOM 966 CZ PHE A 64 -10.007 9.202 2.208 1.00 0.00 C ATOM 0 H PHE A 64 -7.567 3.974 3.306 1.00 0.00 H new ATOM 0 HA PHE A 64 -9.842 4.495 1.495 1.00 0.00 H new ATOM 0 HB2 PHE A 64 -7.024 5.531 1.759 1.00 0.00 H new ATOM 0 HB3 PHE A 64 -7.778 5.532 0.177 1.00 0.00 H new ATOM 0 HD1 PHE A 64 -9.053 6.295 3.622 1.00 0.00 H new ATOM 0 HD2 PHE A 64 -8.496 7.656 -0.376 1.00 0.00 H new ATOM 0 HE1 PHE A 64 -10.217 8.388 4.173 1.00 0.00 H new ATOM 0 HE2 PHE A 64 -9.655 9.752 0.173 1.00 0.00 H new ATOM 0 HZ PHE A 64 -10.516 10.123 2.451 1.00 0.00 H new ATOM 976 N VAL A 65 -7.677 2.165 1.267 1.00 0.00 N ATOM 977 CA VAL A 65 -7.241 1.003 0.503 1.00 0.00 C ATOM 978 C VAL A 65 -7.797 -0.286 1.098 1.00 0.00 C ATOM 979 O VAL A 65 -8.267 -0.306 2.236 1.00 0.00 O ATOM 980 CB VAL A 65 -5.704 0.910 0.451 1.00 0.00 C ATOM 981 CG1 VAL A 65 -5.099 2.263 0.109 1.00 0.00 C ATOM 982 CG2 VAL A 65 -5.157 0.391 1.773 1.00 0.00 C ATOM 0 H VAL A 65 -7.391 2.157 2.246 1.00 0.00 H new ATOM 0 HA VAL A 65 -7.625 1.128 -0.510 1.00 0.00 H new ATOM 0 HB VAL A 65 -5.426 0.206 -0.333 1.00 0.00 H new ATOM 0 HG11 VAL A 65 -4.013 2.178 0.077 1.00 0.00 H new ATOM 0 HG12 VAL A 65 -5.466 2.591 -0.864 1.00 0.00 H new ATOM 0 HG13 VAL A 65 -5.384 2.991 0.868 1.00 0.00 H new ATOM 0 HG21 VAL A 65 -4.070 0.332 1.719 1.00 0.00 H new ATOM 0 HG22 VAL A 65 -5.444 1.069 2.577 1.00 0.00 H new ATOM 0 HG23 VAL A 65 -5.565 -0.600 1.972 1.00 0.00 H new ATOM 992 N HIS A 66 -7.740 -1.363 0.320 1.00 0.00 N ATOM 993 CA HIS A 66 -8.237 -2.658 0.769 1.00 0.00 C ATOM 994 C HIS A 66 -7.263 -3.772 0.399 1.00 0.00 C ATOM 995 O HIS A 66 -6.747 -3.813 -0.718 1.00 0.00 O ATOM 996 CB HIS A 66 -9.610 -2.942 0.159 1.00 0.00 C ATOM 997 CG HIS A 66 -9.544 -3.606 -1.182 1.00 0.00 C ATOM 998 ND1 HIS A 66 -8.973 -3.204 -2.341 1.00 0.00 N flip ATOM 999 CD2 HIS A 66 -10.112 -4.835 -1.442 1.00 0.00 C flip ATOM 1000 CE1 HIS A 66 -9.203 -4.188 -3.272 1.00 0.00 C flip ATOM 1001 NE2 HIS A 66 -9.892 -5.161 -2.703 1.00 0.00 N flip ATOM 0 H HIS A 66 -7.354 -1.364 -0.624 1.00 0.00 H new ATOM 0 HA HIS A 66 -8.330 -2.626 1.855 1.00 0.00 H new ATOM 0 HB2 HIS A 66 -10.178 -3.575 0.841 1.00 0.00 H new ATOM 0 HB3 HIS A 66 -10.157 -2.004 0.064 1.00 0.00 H new ATOM 0 HD2 HIS A 66 -10.652 -5.437 -0.727 1.00 0.00 H new ATOM 0 HE1 HIS A 66 -8.874 -4.169 -4.301 1.00 0.00 H new ATOM 0 HE2 HIS A 66 -10.202 -6.019 -3.160 1.00 0.00 H new ATOM 1010 N ILE A 67 -7.015 -4.673 1.344 1.00 0.00 N ATOM 1011 CA ILE A 67 -6.104 -5.788 1.116 1.00 0.00 C ATOM 1012 C ILE A 67 -6.505 -6.582 -0.123 1.00 0.00 C ATOM 1013 O ILE A 67 -7.668 -6.954 -0.286 1.00 0.00 O ATOM 1014 CB ILE A 67 -6.061 -6.737 2.329 1.00 0.00 C ATOM 1015 CG1 ILE A 67 -5.804 -5.947 3.613 1.00 0.00 C ATOM 1016 CG2 ILE A 67 -4.992 -7.800 2.131 1.00 0.00 C ATOM 1017 CD1 ILE A 67 -4.620 -5.009 3.519 1.00 0.00 C ATOM 0 H ILE A 67 -7.432 -4.653 2.275 1.00 0.00 H new ATOM 0 HA ILE A 67 -5.113 -5.360 0.965 1.00 0.00 H new ATOM 0 HB ILE A 67 -7.027 -7.234 2.418 1.00 0.00 H new ATOM 0 HG12 ILE A 67 -6.695 -5.370 3.860 1.00 0.00 H new ATOM 0 HG13 ILE A 67 -5.639 -6.646 4.433 1.00 0.00 H new ATOM 0 HG21 ILE A 67 -4.973 -8.463 2.996 1.00 0.00 H new ATOM 0 HG22 ILE A 67 -5.216 -8.379 1.235 1.00 0.00 H new ATOM 0 HG23 ILE A 67 -4.019 -7.321 2.020 1.00 0.00 H new ATOM 0 HD11 ILE A 67 -4.497 -4.482 4.465 1.00 0.00 H new ATOM 0 HD12 ILE A 67 -3.718 -5.582 3.303 1.00 0.00 H new ATOM 0 HD13 ILE A 67 -4.791 -4.287 2.721 1.00 0.00 H new ATOM 1029 N LEU A 68 -5.534 -6.839 -0.992 1.00 0.00 N ATOM 1030 CA LEU A 68 -5.784 -7.590 -2.218 1.00 0.00 C ATOM 1031 C LEU A 68 -6.023 -9.065 -1.912 1.00 0.00 C ATOM 1032 O LEU A 68 -5.558 -9.583 -0.896 1.00 0.00 O ATOM 1033 CB LEU A 68 -4.605 -7.442 -3.181 1.00 0.00 C ATOM 1034 CG LEU A 68 -4.497 -6.101 -3.908 1.00 0.00 C ATOM 1035 CD1 LEU A 68 -3.112 -5.932 -4.512 1.00 0.00 C ATOM 1036 CD2 LEU A 68 -5.567 -5.990 -4.984 1.00 0.00 C ATOM 0 H LEU A 68 -4.567 -6.539 -0.871 1.00 0.00 H new ATOM 0 HA LEU A 68 -6.680 -7.184 -2.687 1.00 0.00 H new ATOM 0 HB2 LEU A 68 -3.683 -7.605 -2.623 1.00 0.00 H new ATOM 0 HB3 LEU A 68 -4.670 -8.233 -3.928 1.00 0.00 H new ATOM 0 HG LEU A 68 -4.655 -5.303 -3.183 1.00 0.00 H new ATOM 0 HD11 LEU A 68 -3.054 -4.972 -5.025 1.00 0.00 H new ATOM 0 HD12 LEU A 68 -2.363 -5.966 -3.721 1.00 0.00 H new ATOM 0 HD13 LEU A 68 -2.925 -6.736 -5.224 1.00 0.00 H new ATOM 0 HD21 LEU A 68 -5.475 -5.029 -5.491 1.00 0.00 H new ATOM 0 HD22 LEU A 68 -5.441 -6.796 -5.707 1.00 0.00 H new ATOM 0 HD23 LEU A 68 -6.553 -6.065 -4.526 1.00 0.00 H new