USER MOD reduce.3.24.130724 H: found=0, std=0, add=264, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 264 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 26 GLN : amide:sc= -0.86 X(o=-0.27,f=-0.22) USER MOD Set 1.2: A 40 GLN : amide:sc= 0.588 K(o=-0.27,f=-1.2) USER MOD Set 2.1: A 31 ASN : amide:sc= -11.3! C(o=-11!,f=-15!) USER MOD Set 2.2: A 36 THR OG1 : rot 63:sc= 0.0987 USER MOD Single : A 19 MET CE :methyl -118:sc=-0.00274 (180deg=-0.257) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot 150:sc= 0.0463 USER MOD Single : A 23 SER OG : rot -17:sc= 0.759 USER MOD Single : A 28 TYR OH : rot 0:sc= -1.1 USER MOD Single : A 32 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 35 GLN : amide:sc= -0.018 X(o=-0.018,f=0) USER MOD Single : A 37 THR OG1 : rot 19:sc= -0.466 USER MOD Single : A 38 THR OG1 : rot 83:sc= -1.6 USER MOD Single : B 51 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 109 N PRO A 12 -2.281 -10.199 2.141 1.00 0.00 N ATOM 110 CA PRO A 12 -1.565 -9.721 0.929 1.00 0.00 C ATOM 111 C PRO A 12 -2.099 -8.345 0.509 1.00 0.00 C ATOM 112 O PRO A 12 -2.667 -7.630 1.309 1.00 0.00 O ATOM 113 CB PRO A 12 -1.881 -10.793 -0.117 1.00 0.00 C ATOM 114 CG PRO A 12 -3.160 -11.412 0.346 1.00 0.00 C ATOM 115 CD PRO A 12 -3.138 -11.361 1.849 1.00 0.00 C ATOM 0 HA PRO A 12 -0.493 -9.591 1.076 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -1.989 -10.357 -1.110 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -1.083 -11.533 -0.179 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -4.019 -10.869 -0.048 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -3.244 -12.440 -0.006 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -4.139 -11.235 2.261 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -2.731 -12.278 2.276 1.00 0.00 H new ATOM 123 N LEU A 13 -1.916 -7.967 -0.735 1.00 0.00 N ATOM 124 CA LEU A 13 -2.413 -6.629 -1.204 1.00 0.00 C ATOM 125 C LEU A 13 -3.842 -6.375 -0.704 1.00 0.00 C ATOM 126 O LEU A 13 -4.678 -7.255 -0.762 1.00 0.00 O ATOM 127 CB LEU A 13 -2.395 -6.721 -2.730 1.00 0.00 C ATOM 128 CG LEU A 13 -1.923 -5.389 -3.313 1.00 0.00 C ATOM 129 CD1 LEU A 13 -1.336 -5.624 -4.708 1.00 0.00 C ATOM 130 CD2 LEU A 13 -3.109 -4.428 -3.416 1.00 0.00 C ATOM 0 H LEU A 13 -1.445 -8.525 -1.447 1.00 0.00 H new ATOM 0 HA LEU A 13 -1.800 -5.810 -0.828 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -1.732 -7.526 -3.049 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -3.391 -6.961 -3.103 1.00 0.00 H new ATOM 0 HG LEU A 13 -1.161 -4.958 -2.664 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -0.999 -4.675 -5.125 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -0.492 -6.310 -4.637 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -2.099 -6.055 -5.356 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -2.773 -3.478 -3.832 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -3.871 -4.859 -4.065 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -3.530 -4.261 -2.424 1.00 0.00 H new ATOM 142 N PRO A 14 -4.080 -5.182 -0.211 1.00 0.00 N ATOM 143 CA PRO A 14 -5.428 -4.844 0.313 1.00 0.00 C ATOM 144 C PRO A 14 -6.456 -4.772 -0.826 1.00 0.00 C ATOM 145 O PRO A 14 -6.130 -4.454 -1.952 1.00 0.00 O ATOM 146 CB PRO A 14 -5.218 -3.490 0.983 1.00 0.00 C ATOM 147 CG PRO A 14 -4.030 -2.898 0.293 1.00 0.00 C ATOM 148 CD PRO A 14 -3.142 -4.049 -0.095 1.00 0.00 C ATOM 0 HA PRO A 14 -5.824 -5.589 1.003 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -6.096 -2.854 0.872 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -5.038 -3.602 2.052 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -4.335 -2.330 -0.586 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -3.504 -2.207 0.952 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -2.625 -3.858 -1.035 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -2.376 -4.237 0.658 1.00 0.00 H new ATOM 156 N ALA A 15 -7.692 -5.094 -0.536 1.00 0.00 N ATOM 157 CA ALA A 15 -8.751 -5.079 -1.592 1.00 0.00 C ATOM 158 C ALA A 15 -9.364 -3.689 -1.756 1.00 0.00 C ATOM 159 O ALA A 15 -9.766 -3.059 -0.798 1.00 0.00 O ATOM 160 CB ALA A 15 -9.809 -6.047 -1.083 1.00 0.00 C ATOM 0 H ALA A 15 -8.015 -5.368 0.392 1.00 0.00 H new ATOM 0 HA ALA A 15 -8.346 -5.354 -2.566 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -10.629 -6.099 -1.799 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -9.369 -7.037 -0.963 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -10.188 -5.699 -0.122 1.00 0.00 H new ATOM 166 N GLY A 16 -9.449 -3.212 -2.969 1.00 0.00 N ATOM 167 CA GLY A 16 -10.037 -1.865 -3.201 1.00 0.00 C ATOM 168 C GLY A 16 -8.953 -0.824 -2.944 1.00 0.00 C ATOM 169 O GLY A 16 -9.187 0.203 -2.341 1.00 0.00 O ATOM 0 H GLY A 16 -9.136 -3.699 -3.809 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -10.409 -1.783 -4.222 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -10.887 -1.701 -2.538 1.00 0.00 H new ATOM 173 N TRP A 17 -7.758 -1.101 -3.382 1.00 0.00 N ATOM 174 CA TRP A 17 -6.638 -0.150 -3.151 1.00 0.00 C ATOM 175 C TRP A 17 -5.928 0.189 -4.465 1.00 0.00 C ATOM 176 O TRP A 17 -5.453 -0.681 -5.167 1.00 0.00 O ATOM 177 CB TRP A 17 -5.694 -0.903 -2.218 1.00 0.00 C ATOM 178 CG TRP A 17 -6.156 -0.748 -0.808 1.00 0.00 C ATOM 179 CD1 TRP A 17 -7.322 -1.225 -0.306 1.00 0.00 C ATOM 180 CD2 TRP A 17 -5.482 -0.075 0.292 1.00 0.00 C ATOM 181 NE1 TRP A 17 -7.400 -0.886 1.034 1.00 0.00 N ATOM 182 CE2 TRP A 17 -6.289 -0.174 1.446 1.00 0.00 C ATOM 183 CE3 TRP A 17 -4.257 0.606 0.390 1.00 0.00 C ATOM 184 CZ2 TRP A 17 -5.892 0.383 2.661 1.00 0.00 C ATOM 185 CZ3 TRP A 17 -3.853 1.168 1.611 1.00 0.00 C ATOM 186 CH2 TRP A 17 -4.669 1.056 2.746 1.00 0.00 C ATOM 0 H TRP A 17 -7.508 -1.948 -3.892 1.00 0.00 H new ATOM 0 HA TRP A 17 -6.980 0.797 -2.733 1.00 0.00 H new ATOM 0 HB2 TRP A 17 -5.665 -1.959 -2.488 1.00 0.00 H new ATOM 0 HB3 TRP A 17 -4.679 -0.519 -2.323 1.00 0.00 H new ATOM 0 HD1 TRP A 17 -8.066 -1.778 -0.860 1.00 0.00 H new ATOM 0 HE1 TRP A 17 -8.181 -1.131 1.642 1.00 0.00 H new ATOM 0 HE3 TRP A 17 -3.623 0.698 -0.479 1.00 0.00 H new ATOM 0 HZ2 TRP A 17 -6.525 0.295 3.531 1.00 0.00 H new ATOM 0 HZ3 TRP A 17 -2.909 1.689 1.677 1.00 0.00 H new ATOM 0 HH2 TRP A 17 -4.354 1.489 3.684 1.00 0.00 H new ATOM 197 N GLU A 18 -5.837 1.448 -4.790 1.00 0.00 N ATOM 198 CA GLU A 18 -5.138 1.844 -6.046 1.00 0.00 C ATOM 199 C GLU A 18 -3.717 2.301 -5.717 1.00 0.00 C ATOM 200 O GLU A 18 -3.393 3.469 -5.808 1.00 0.00 O ATOM 201 CB GLU A 18 -5.952 3.006 -6.613 1.00 0.00 C ATOM 202 CG GLU A 18 -5.584 3.209 -8.084 1.00 0.00 C ATOM 203 CD GLU A 18 -6.530 2.388 -8.964 1.00 0.00 C ATOM 204 OE1 GLU A 18 -6.391 1.177 -8.980 1.00 0.00 O ATOM 205 OE2 GLU A 18 -7.377 2.986 -9.607 1.00 0.00 O ATOM 0 H GLU A 18 -6.216 2.220 -4.241 1.00 0.00 H new ATOM 0 HA GLU A 18 -5.063 1.021 -6.757 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -7.018 2.799 -6.518 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -5.752 3.916 -6.047 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -5.652 4.265 -8.345 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -4.552 2.904 -8.257 1.00 0.00 H new ATOM 212 N MET A 19 -2.867 1.390 -5.328 1.00 0.00 N ATOM 213 CA MET A 19 -1.466 1.770 -4.982 1.00 0.00 C ATOM 214 C MET A 19 -0.860 2.649 -6.087 1.00 0.00 C ATOM 215 O MET A 19 -0.876 2.307 -7.252 1.00 0.00 O ATOM 216 CB MET A 19 -0.727 0.431 -4.800 1.00 0.00 C ATOM 217 CG MET A 19 -0.220 -0.139 -6.133 1.00 0.00 C ATOM 218 SD MET A 19 -1.611 -0.443 -7.250 1.00 0.00 S ATOM 219 CE MET A 19 -2.175 -1.989 -6.494 1.00 0.00 C ATOM 0 H MET A 19 -3.082 0.397 -5.234 1.00 0.00 H new ATOM 0 HA MET A 19 -1.396 2.371 -4.075 1.00 0.00 H new ATOM 0 HB2 MET A 19 0.116 0.572 -4.123 1.00 0.00 H new ATOM 0 HB3 MET A 19 -1.396 -0.290 -4.330 1.00 0.00 H new ATOM 0 HG2 MET A 19 0.480 0.559 -6.593 1.00 0.00 H new ATOM 0 HG3 MET A 19 0.324 -1.067 -5.957 1.00 0.00 H new ATOM 0 HE1 MET A 19 -2.097 -2.799 -7.220 1.00 0.00 H new ATOM 0 HE2 MET A 19 -1.555 -2.218 -5.627 1.00 0.00 H new ATOM 0 HE3 MET A 19 -3.213 -1.883 -6.179 1.00 0.00 H new ATOM 229 N ALA A 20 -0.356 3.796 -5.721 1.00 0.00 N ATOM 230 CA ALA A 20 0.218 4.721 -6.740 1.00 0.00 C ATOM 231 C ALA A 20 1.746 4.779 -6.653 1.00 0.00 C ATOM 232 O ALA A 20 2.397 5.367 -7.495 1.00 0.00 O ATOM 233 CB ALA A 20 -0.380 6.081 -6.385 1.00 0.00 C ATOM 0 H ALA A 20 -0.317 4.133 -4.759 1.00 0.00 H new ATOM 0 HA ALA A 20 -0.013 4.400 -7.756 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -0.014 6.833 -7.084 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -1.467 6.028 -6.446 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -0.086 6.354 -5.372 1.00 0.00 H new ATOM 239 N LYS A 21 2.329 4.190 -5.643 1.00 0.00 N ATOM 240 CA LYS A 21 3.818 4.233 -5.508 1.00 0.00 C ATOM 241 C LYS A 21 4.288 5.688 -5.406 1.00 0.00 C ATOM 242 O LYS A 21 3.595 6.603 -5.800 1.00 0.00 O ATOM 243 CB LYS A 21 4.373 3.577 -6.777 1.00 0.00 C ATOM 244 CG LYS A 21 5.706 2.899 -6.456 1.00 0.00 C ATOM 245 CD LYS A 21 6.505 2.709 -7.747 1.00 0.00 C ATOM 246 CE LYS A 21 5.864 1.602 -8.585 1.00 0.00 C ATOM 247 NZ LYS A 21 5.595 2.233 -9.909 1.00 0.00 N ATOM 0 H LYS A 21 1.841 3.681 -4.906 1.00 0.00 H new ATOM 0 HA LYS A 21 4.161 3.715 -4.613 1.00 0.00 H new ATOM 0 HB2 LYS A 21 3.663 2.845 -7.162 1.00 0.00 H new ATOM 0 HB3 LYS A 21 4.512 4.326 -7.556 1.00 0.00 H new ATOM 0 HG2 LYS A 21 6.274 3.505 -5.750 1.00 0.00 H new ATOM 0 HG3 LYS A 21 5.530 1.935 -5.979 1.00 0.00 H new ATOM 0 HD2 LYS A 21 6.529 3.640 -8.313 1.00 0.00 H new ATOM 0 HD3 LYS A 21 7.538 2.451 -7.513 1.00 0.00 H new ATOM 0 HE2 LYS A 21 6.530 0.745 -8.684 1.00 0.00 H new ATOM 0 HE3 LYS A 21 4.944 1.240 -8.125 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 5.154 1.536 -10.543 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 4.953 3.042 -9.784 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 6.490 2.562 -10.325 1.00 0.00 H new ATOM 261 N THR A 22 5.456 5.907 -4.874 1.00 0.00 N ATOM 262 CA THR A 22 5.958 7.305 -4.742 1.00 0.00 C ATOM 263 C THR A 22 6.805 7.686 -5.960 1.00 0.00 C ATOM 264 O THR A 22 6.883 6.955 -6.928 1.00 0.00 O ATOM 265 CB THR A 22 6.810 7.300 -3.473 1.00 0.00 C ATOM 266 OG1 THR A 22 7.764 6.249 -3.548 1.00 0.00 O ATOM 267 CG2 THR A 22 5.909 7.089 -2.255 1.00 0.00 C ATOM 0 H THR A 22 6.084 5.183 -4.525 1.00 0.00 H new ATOM 0 HA THR A 22 5.147 8.031 -4.686 1.00 0.00 H new ATOM 0 HB THR A 22 7.329 8.254 -3.378 1.00 0.00 H new ATOM 0 HG1 THR A 22 8.568 6.501 -3.048 1.00 0.00 H new ATOM 0 HG21 THR A 22 6.516 7.085 -1.350 1.00 0.00 H new ATOM 0 HG22 THR A 22 5.178 7.896 -2.199 1.00 0.00 H new ATOM 0 HG23 THR A 22 5.390 6.135 -2.347 1.00 0.00 H new ATOM 275 N SER A 23 7.437 8.828 -5.921 1.00 0.00 N ATOM 276 CA SER A 23 8.277 9.259 -7.077 1.00 0.00 C ATOM 277 C SER A 23 9.280 8.164 -7.445 1.00 0.00 C ATOM 278 O SER A 23 10.180 7.854 -6.690 1.00 0.00 O ATOM 279 CB SER A 23 9.005 10.512 -6.589 1.00 0.00 C ATOM 280 OG SER A 23 10.123 10.134 -5.800 1.00 0.00 O ATOM 0 H SER A 23 7.408 9.482 -5.139 1.00 0.00 H new ATOM 0 HA SER A 23 7.682 9.453 -7.969 1.00 0.00 H new ATOM 0 HB2 SER A 23 9.332 11.110 -7.440 1.00 0.00 H new ATOM 0 HB3 SER A 23 8.328 11.134 -6.004 1.00 0.00 H new ATOM 0 HG SER A 23 10.025 9.200 -5.520 1.00 0.00 H new ATOM 300 N GLY A 25 11.174 3.463 -4.921 1.00 0.00 N ATOM 301 CA GLY A 25 11.912 2.932 -3.740 1.00 0.00 C ATOM 302 C GLY A 25 10.968 2.850 -2.539 1.00 0.00 C ATOM 303 O GLY A 25 11.186 2.087 -1.618 1.00 0.00 O ATOM 0 HA2 GLY A 25 12.317 1.945 -3.965 1.00 0.00 H new ATOM 0 HA3 GLY A 25 12.758 3.578 -3.507 1.00 0.00 H new ATOM 307 N GLN A 26 9.922 3.630 -2.536 1.00 0.00 N ATOM 308 CA GLN A 26 8.968 3.594 -1.392 1.00 0.00 C ATOM 309 C GLN A 26 7.548 3.314 -1.893 1.00 0.00 C ATOM 310 O GLN A 26 6.607 3.992 -1.529 1.00 0.00 O ATOM 311 CB GLN A 26 9.048 4.986 -0.764 1.00 0.00 C ATOM 312 CG GLN A 26 9.182 4.855 0.755 1.00 0.00 C ATOM 313 CD GLN A 26 10.497 4.147 1.093 1.00 0.00 C ATOM 314 OE1 GLN A 26 11.529 4.780 1.201 1.00 0.00 O ATOM 315 NE2 GLN A 26 10.504 2.854 1.264 1.00 0.00 N ATOM 0 H GLN A 26 9.687 4.291 -3.277 1.00 0.00 H new ATOM 0 HA GLN A 26 9.213 2.809 -0.677 1.00 0.00 H new ATOM 0 HB2 GLN A 26 9.901 5.531 -1.169 1.00 0.00 H new ATOM 0 HB3 GLN A 26 8.156 5.560 -1.013 1.00 0.00 H new ATOM 0 HG2 GLN A 26 9.158 5.841 1.219 1.00 0.00 H new ATOM 0 HG3 GLN A 26 8.340 4.292 1.158 1.00 0.00 H new ATOM 0 HE21 GLN A 26 9.638 2.323 1.173 1.00 0.00 H new ATOM 0 HE22 GLN A 26 11.376 2.374 1.488 1.00 0.00 H new ATOM 324 N ARG A 27 7.385 2.319 -2.723 1.00 0.00 N ATOM 325 CA ARG A 27 6.024 1.998 -3.245 1.00 0.00 C ATOM 326 C ARG A 27 5.038 1.845 -2.081 1.00 0.00 C ATOM 327 O ARG A 27 5.385 1.356 -1.025 1.00 0.00 O ATOM 328 CB ARG A 27 6.189 0.671 -3.988 1.00 0.00 C ATOM 329 CG ARG A 27 4.821 0.175 -4.465 1.00 0.00 C ATOM 330 CD ARG A 27 4.955 -0.427 -5.866 1.00 0.00 C ATOM 331 NE ARG A 27 4.623 -1.873 -5.694 1.00 0.00 N ATOM 332 CZ ARG A 27 4.332 -2.626 -6.730 1.00 0.00 C ATOM 333 NH1 ARG A 27 4.322 -2.131 -7.943 1.00 0.00 N ATOM 334 NH2 ARG A 27 4.050 -3.888 -6.550 1.00 0.00 N ATOM 0 H ARG A 27 8.134 1.715 -3.062 1.00 0.00 H new ATOM 0 HA ARG A 27 5.632 2.781 -3.894 1.00 0.00 H new ATOM 0 HB2 ARG A 27 6.857 0.800 -4.839 1.00 0.00 H new ATOM 0 HB3 ARG A 27 6.647 -0.070 -3.333 1.00 0.00 H new ATOM 0 HG2 ARG A 27 4.432 -0.572 -3.773 1.00 0.00 H new ATOM 0 HG3 ARG A 27 4.108 0.999 -4.479 1.00 0.00 H new ATOM 0 HD2 ARG A 27 4.275 0.054 -6.570 1.00 0.00 H new ATOM 0 HD3 ARG A 27 5.964 -0.297 -6.258 1.00 0.00 H new ATOM 0 HE ARG A 27 4.622 -2.281 -4.759 1.00 0.00 H new ATOM 0 HH11 ARG A 27 4.542 -1.147 -8.094 1.00 0.00 H new ATOM 0 HH12 ARG A 27 4.094 -2.730 -8.736 1.00 0.00 H new ATOM 0 HH21 ARG A 27 4.057 -4.283 -5.610 1.00 0.00 H new ATOM 0 HH22 ARG A 27 3.823 -4.479 -7.350 1.00 0.00 H new ATOM 348 N TYR A 28 3.813 2.257 -2.265 1.00 0.00 N ATOM 349 CA TYR A 28 2.818 2.128 -1.166 1.00 0.00 C ATOM 350 C TYR A 28 1.434 1.834 -1.732 1.00 0.00 C ATOM 351 O TYR A 28 1.175 2.025 -2.903 1.00 0.00 O ATOM 352 CB TYR A 28 2.836 3.483 -0.433 1.00 0.00 C ATOM 353 CG TYR A 28 2.172 4.563 -1.275 1.00 0.00 C ATOM 354 CD1 TYR A 28 2.916 5.257 -2.239 1.00 0.00 C ATOM 355 CD2 TYR A 28 0.816 4.876 -1.084 1.00 0.00 C ATOM 356 CE1 TYR A 28 2.309 6.256 -3.009 1.00 0.00 C ATOM 357 CE2 TYR A 28 0.212 5.877 -1.855 1.00 0.00 C ATOM 358 CZ TYR A 28 0.959 6.566 -2.817 1.00 0.00 C ATOM 359 OH TYR A 28 0.363 7.553 -3.576 1.00 0.00 O ATOM 0 H TYR A 28 3.461 2.676 -3.126 1.00 0.00 H new ATOM 0 HA TYR A 28 3.060 1.306 -0.492 1.00 0.00 H new ATOM 0 HB2 TYR A 28 2.319 3.391 0.522 1.00 0.00 H new ATOM 0 HB3 TYR A 28 3.865 3.769 -0.213 1.00 0.00 H new ATOM 0 HD1 TYR A 28 3.959 5.021 -2.388 1.00 0.00 H new ATOM 0 HD2 TYR A 28 0.239 4.344 -0.342 1.00 0.00 H new ATOM 0 HE1 TYR A 28 2.884 6.788 -3.752 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -0.831 6.117 -1.707 1.00 0.00 H new ATOM 0 HH TYR A 28 1.022 7.932 -4.195 1.00 0.00 H new ATOM 369 N PHE A 29 0.544 1.381 -0.903 1.00 0.00 N ATOM 370 CA PHE A 29 -0.824 1.083 -1.381 1.00 0.00 C ATOM 371 C PHE A 29 -1.736 2.251 -1.047 1.00 0.00 C ATOM 372 O PHE A 29 -1.555 2.933 -0.063 1.00 0.00 O ATOM 373 CB PHE A 29 -1.200 -0.209 -0.668 1.00 0.00 C ATOM 374 CG PHE A 29 -0.238 -1.257 -1.162 1.00 0.00 C ATOM 375 CD1 PHE A 29 1.039 -1.336 -0.598 1.00 0.00 C ATOM 376 CD2 PHE A 29 -0.597 -2.106 -2.213 1.00 0.00 C ATOM 377 CE1 PHE A 29 1.962 -2.265 -1.083 1.00 0.00 C ATOM 378 CE2 PHE A 29 0.326 -3.042 -2.694 1.00 0.00 C ATOM 379 CZ PHE A 29 1.604 -3.119 -2.131 1.00 0.00 C ATOM 0 H PHE A 29 0.707 1.204 0.088 1.00 0.00 H new ATOM 0 HA PHE A 29 -0.907 0.953 -2.460 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -1.127 -0.092 0.413 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -2.230 -0.490 -0.889 1.00 0.00 H new ATOM 0 HD1 PHE A 29 1.312 -0.678 0.214 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -1.582 -2.040 -2.652 1.00 0.00 H new ATOM 0 HE1 PHE A 29 2.950 -2.324 -0.650 1.00 0.00 H new ATOM 0 HE2 PHE A 29 0.051 -3.705 -3.501 1.00 0.00 H new ATOM 0 HZ PHE A 29 2.316 -3.839 -2.506 1.00 0.00 H new ATOM 389 N LEU A 30 -2.680 2.521 -1.893 1.00 0.00 N ATOM 390 CA LEU A 30 -3.572 3.684 -1.672 1.00 0.00 C ATOM 391 C LEU A 30 -5.034 3.257 -1.832 1.00 0.00 C ATOM 392 O LEU A 30 -5.326 2.262 -2.462 1.00 0.00 O ATOM 393 CB LEU A 30 -3.124 4.650 -2.769 1.00 0.00 C ATOM 394 CG LEU A 30 -3.998 5.903 -2.778 1.00 0.00 C ATOM 395 CD1 LEU A 30 -3.219 7.056 -2.137 1.00 0.00 C ATOM 396 CD2 LEU A 30 -4.352 6.268 -4.220 1.00 0.00 C ATOM 0 H LEU A 30 -2.875 1.981 -2.736 1.00 0.00 H new ATOM 0 HA LEU A 30 -3.511 4.126 -0.678 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -2.082 4.929 -2.611 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -3.178 4.156 -3.739 1.00 0.00 H new ATOM 0 HG LEU A 30 -4.915 5.718 -2.218 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -3.834 7.956 -2.138 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -2.961 6.795 -1.111 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -2.307 7.239 -2.705 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -4.976 7.162 -4.226 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -3.438 6.459 -4.782 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -4.895 5.443 -4.681 1.00 0.00 H new ATOM 408 N ASN A 31 -5.958 3.980 -1.252 1.00 0.00 N ATOM 409 CA ASN A 31 -7.386 3.566 -1.374 1.00 0.00 C ATOM 410 C ASN A 31 -8.338 4.636 -0.839 1.00 0.00 C ATOM 411 O ASN A 31 -7.938 5.578 -0.182 1.00 0.00 O ATOM 412 CB ASN A 31 -7.479 2.314 -0.507 1.00 0.00 C ATOM 413 CG ASN A 31 -7.127 2.667 0.940 1.00 0.00 C ATOM 414 OD1 ASN A 31 -6.177 3.381 1.190 1.00 0.00 O ATOM 415 ND2 ASN A 31 -7.858 2.195 1.912 1.00 0.00 N ATOM 0 H ASN A 31 -5.789 4.826 -0.708 1.00 0.00 H new ATOM 0 HA ASN A 31 -7.670 3.403 -2.414 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -8.486 1.899 -0.557 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -6.799 1.548 -0.881 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -7.631 2.426 2.879 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -8.656 1.595 1.705 1.00 0.00 H new ATOM 422 N HIS A 32 -9.605 4.470 -1.100 1.00 0.00 N ATOM 423 CA HIS A 32 -10.617 5.438 -0.598 1.00 0.00 C ATOM 424 C HIS A 32 -11.481 4.742 0.456 1.00 0.00 C ATOM 425 O HIS A 32 -11.929 5.347 1.410 1.00 0.00 O ATOM 426 CB HIS A 32 -11.452 5.818 -1.822 1.00 0.00 C ATOM 427 CG HIS A 32 -12.583 6.715 -1.398 1.00 0.00 C ATOM 428 ND1 HIS A 32 -12.397 8.063 -1.132 1.00 0.00 N ATOM 429 CD2 HIS A 32 -13.919 6.474 -1.191 1.00 0.00 C ATOM 430 CE1 HIS A 32 -13.590 8.576 -0.781 1.00 0.00 C ATOM 431 NE2 HIS A 32 -14.552 7.651 -0.801 1.00 0.00 N ATOM 0 H HIS A 32 -9.985 3.696 -1.646 1.00 0.00 H new ATOM 0 HA HIS A 32 -10.174 6.320 -0.136 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -10.828 6.325 -2.558 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -11.845 4.921 -2.300 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -14.405 5.517 -1.312 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -13.750 9.611 -0.515 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -15.539 7.779 -0.578 1.00 0.00 H new ATOM 439 N ILE A 33 -11.704 3.463 0.289 1.00 0.00 N ATOM 440 CA ILE A 33 -12.529 2.701 1.281 1.00 0.00 C ATOM 441 C ILE A 33 -12.045 2.989 2.707 1.00 0.00 C ATOM 442 O ILE A 33 -12.831 3.140 3.621 1.00 0.00 O ATOM 443 CB ILE A 33 -12.359 1.204 0.940 1.00 0.00 C ATOM 444 CG1 ILE A 33 -10.910 0.874 0.548 1.00 0.00 C ATOM 445 CG2 ILE A 33 -13.283 0.841 -0.222 1.00 0.00 C ATOM 446 CD1 ILE A 33 -10.409 -0.289 1.405 1.00 0.00 C ATOM 0 H ILE A 33 -11.351 2.911 -0.492 1.00 0.00 H new ATOM 0 HA ILE A 33 -13.578 2.994 1.230 1.00 0.00 H new ATOM 0 HB ILE A 33 -12.614 0.626 1.828 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -10.857 0.612 -0.509 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -10.274 1.747 0.692 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -13.165 -0.215 -0.465 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -14.317 1.035 0.062 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -13.027 1.444 -1.093 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -9.381 -0.527 1.131 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -10.448 -0.008 2.458 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -11.040 -1.162 1.239 1.00 0.00 H new ATOM 458 N ASP A 34 -10.759 3.080 2.899 1.00 0.00 N ATOM 459 CA ASP A 34 -10.222 3.373 4.258 1.00 0.00 C ATOM 460 C ASP A 34 -9.425 4.685 4.240 1.00 0.00 C ATOM 461 O ASP A 34 -9.098 5.235 5.273 1.00 0.00 O ATOM 462 CB ASP A 34 -9.308 2.192 4.589 1.00 0.00 C ATOM 463 CG ASP A 34 -9.789 1.521 5.877 1.00 0.00 C ATOM 464 OD1 ASP A 34 -10.148 2.238 6.797 1.00 0.00 O ATOM 465 OD2 ASP A 34 -9.788 0.301 5.921 1.00 0.00 O ATOM 0 H ASP A 34 -10.054 2.964 2.171 1.00 0.00 H new ATOM 0 HA ASP A 34 -11.013 3.492 4.998 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -9.312 1.474 3.769 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -8.280 2.535 4.707 1.00 0.00 H new ATOM 470 N GLN A 35 -9.112 5.194 3.074 1.00 0.00 N ATOM 471 CA GLN A 35 -8.345 6.471 2.990 1.00 0.00 C ATOM 472 C GLN A 35 -7.040 6.364 3.782 1.00 0.00 C ATOM 473 O GLN A 35 -6.828 7.078 4.742 1.00 0.00 O ATOM 474 CB GLN A 35 -9.260 7.531 3.605 1.00 0.00 C ATOM 475 CG GLN A 35 -10.087 8.192 2.500 1.00 0.00 C ATOM 476 CD GLN A 35 -10.346 9.656 2.864 1.00 0.00 C ATOM 477 OE1 GLN A 35 -10.153 10.538 2.052 1.00 0.00 O ATOM 478 NE2 GLN A 35 -10.776 9.951 4.060 1.00 0.00 N ATOM 0 H GLN A 35 -9.356 4.777 2.176 1.00 0.00 H new ATOM 0 HA GLN A 35 -8.072 6.716 1.964 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -9.919 7.074 4.344 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -8.666 8.281 4.128 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -9.558 8.131 1.549 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -11.033 7.665 2.374 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -10.938 9.209 4.741 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -10.950 10.923 4.314 1.00 0.00 H new ATOM 487 N THR A 36 -6.159 5.484 3.388 1.00 0.00 N ATOM 488 CA THR A 36 -4.870 5.347 4.127 1.00 0.00 C ATOM 489 C THR A 36 -3.803 4.731 3.219 1.00 0.00 C ATOM 490 O THR A 36 -4.107 4.048 2.262 1.00 0.00 O ATOM 491 CB THR A 36 -5.175 4.417 5.299 1.00 0.00 C ATOM 492 OG1 THR A 36 -6.003 3.350 4.854 1.00 0.00 O ATOM 493 CG2 THR A 36 -5.895 5.197 6.401 1.00 0.00 C ATOM 0 H THR A 36 -6.274 4.857 2.591 1.00 0.00 H new ATOM 0 HA THR A 36 -4.486 6.310 4.463 1.00 0.00 H new ATOM 0 HB THR A 36 -4.242 4.014 5.693 1.00 0.00 H new ATOM 0 HG1 THR A 36 -5.524 2.823 4.181 1.00 0.00 H new ATOM 0 HG21 THR A 36 -6.112 4.531 7.236 1.00 0.00 H new ATOM 0 HG22 THR A 36 -5.259 6.014 6.743 1.00 0.00 H new ATOM 0 HG23 THR A 36 -6.828 5.603 6.009 1.00 0.00 H new ATOM 501 N THR A 37 -2.552 4.965 3.511 1.00 0.00 N ATOM 502 CA THR A 37 -1.477 4.385 2.658 1.00 0.00 C ATOM 503 C THR A 37 -0.553 3.500 3.496 1.00 0.00 C ATOM 504 O THR A 37 -0.060 3.903 4.531 1.00 0.00 O ATOM 505 CB THR A 37 -0.707 5.579 2.092 1.00 0.00 C ATOM 506 OG1 THR A 37 -0.051 6.264 3.149 1.00 0.00 O ATOM 507 CG2 THR A 37 -1.677 6.531 1.391 1.00 0.00 C ATOM 0 H THR A 37 -2.230 5.529 4.298 1.00 0.00 H new ATOM 0 HA THR A 37 -1.885 3.759 1.864 1.00 0.00 H new ATOM 0 HB THR A 37 0.033 5.224 1.374 1.00 0.00 H new ATOM 0 HG1 THR A 37 0.013 5.675 3.930 1.00 0.00 H new ATOM 0 HG21 THR A 37 -1.126 7.381 0.989 1.00 0.00 H new ATOM 0 HG22 THR A 37 -2.178 6.006 0.578 1.00 0.00 H new ATOM 0 HG23 THR A 37 -2.419 6.886 2.106 1.00 0.00 H new ATOM 515 N THR A 38 -0.315 2.298 3.051 1.00 0.00 N ATOM 516 CA THR A 38 0.581 1.383 3.815 1.00 0.00 C ATOM 517 C THR A 38 2.027 1.571 3.349 1.00 0.00 C ATOM 518 O THR A 38 2.284 2.186 2.334 1.00 0.00 O ATOM 519 CB THR A 38 0.084 -0.030 3.487 1.00 0.00 C ATOM 520 OG1 THR A 38 0.336 -0.310 2.119 1.00 0.00 O ATOM 521 CG2 THR A 38 -1.420 -0.131 3.761 1.00 0.00 C ATOM 0 H THR A 38 -0.702 1.909 2.191 1.00 0.00 H new ATOM 0 HA THR A 38 0.561 1.576 4.888 1.00 0.00 H new ATOM 0 HB THR A 38 0.610 -0.751 4.113 1.00 0.00 H new ATOM 0 HG1 THR A 38 1.262 -0.611 2.012 1.00 0.00 H new ATOM 0 HG21 THR A 38 -1.766 -1.138 3.526 1.00 0.00 H new ATOM 0 HG22 THR A 38 -1.613 0.083 4.812 1.00 0.00 H new ATOM 0 HG23 THR A 38 -1.952 0.590 3.140 1.00 0.00 H new ATOM 529 N TRP A 39 2.975 1.056 4.082 1.00 0.00 N ATOM 530 CA TRP A 39 4.400 1.221 3.672 1.00 0.00 C ATOM 531 C TRP A 39 5.007 -0.127 3.278 1.00 0.00 C ATOM 532 O TRP A 39 5.585 -0.821 4.091 1.00 0.00 O ATOM 533 CB TRP A 39 5.103 1.791 4.904 1.00 0.00 C ATOM 534 CG TRP A 39 6.034 2.886 4.487 1.00 0.00 C ATOM 535 CD1 TRP A 39 7.290 3.056 4.961 1.00 0.00 C ATOM 536 CD2 TRP A 39 5.811 3.962 3.528 1.00 0.00 C ATOM 537 NE1 TRP A 39 7.851 4.166 4.355 1.00 0.00 N ATOM 538 CE2 TRP A 39 6.979 4.757 3.463 1.00 0.00 C ATOM 539 CE3 TRP A 39 4.719 4.320 2.715 1.00 0.00 C ATOM 540 CZ2 TRP A 39 7.062 5.869 2.623 1.00 0.00 C ATOM 541 CZ3 TRP A 39 4.799 5.437 1.867 1.00 0.00 C ATOM 542 CH2 TRP A 39 5.968 6.209 1.822 1.00 0.00 C ATOM 0 H TRP A 39 2.827 0.530 4.943 1.00 0.00 H new ATOM 0 HA TRP A 39 4.504 1.873 2.805 1.00 0.00 H new ATOM 0 HB2 TRP A 39 4.367 2.175 5.611 1.00 0.00 H new ATOM 0 HB3 TRP A 39 5.657 1.004 5.416 1.00 0.00 H new ATOM 0 HD1 TRP A 39 7.775 2.428 5.693 1.00 0.00 H new ATOM 0 HE1 TRP A 39 8.794 4.506 4.544 1.00 0.00 H new ATOM 0 HE3 TRP A 39 3.814 3.732 2.743 1.00 0.00 H new ATOM 0 HZ2 TRP A 39 7.964 6.462 2.592 1.00 0.00 H new ATOM 0 HZ3 TRP A 39 3.956 5.702 1.247 1.00 0.00 H new ATOM 0 HH2 TRP A 39 6.024 7.067 1.168 1.00 0.00 H new ATOM 553 N GLN A 40 4.887 -0.497 2.032 1.00 0.00 N ATOM 554 CA GLN A 40 5.461 -1.797 1.571 1.00 0.00 C ATOM 555 C GLN A 40 5.054 -2.931 2.516 1.00 0.00 C ATOM 556 O GLN A 40 5.751 -3.917 2.652 1.00 0.00 O ATOM 557 CB GLN A 40 6.975 -1.591 1.607 1.00 0.00 C ATOM 558 CG GLN A 40 7.359 -0.453 0.660 1.00 0.00 C ATOM 559 CD GLN A 40 7.791 0.767 1.477 1.00 0.00 C ATOM 560 OE1 GLN A 40 8.871 0.789 2.033 1.00 0.00 O ATOM 561 NE2 GLN A 40 6.987 1.791 1.575 1.00 0.00 N ATOM 0 H GLN A 40 4.415 0.046 1.309 1.00 0.00 H new ATOM 0 HA GLN A 40 5.105 -2.073 0.579 1.00 0.00 H new ATOM 0 HB2 GLN A 40 7.297 -1.358 2.622 1.00 0.00 H new ATOM 0 HB3 GLN A 40 7.484 -2.509 1.314 1.00 0.00 H new ATOM 0 HG2 GLN A 40 8.169 -0.770 0.003 1.00 0.00 H new ATOM 0 HG3 GLN A 40 6.514 -0.196 0.022 1.00 0.00 H new ATOM 0 HE21 GLN A 40 6.080 1.774 1.109 1.00 0.00 H new ATOM 0 HE22 GLN A 40 7.266 2.608 2.118 1.00 0.00 H new ATOM 570 N ASP A 41 3.933 -2.803 3.170 1.00 0.00 N ATOM 571 CA ASP A 41 3.495 -3.880 4.101 1.00 0.00 C ATOM 572 C ASP A 41 2.782 -5.001 3.333 1.00 0.00 C ATOM 573 O ASP A 41 3.085 -6.157 3.531 1.00 0.00 O ATOM 574 CB ASP A 41 2.543 -3.202 5.090 1.00 0.00 C ATOM 575 CG ASP A 41 2.991 -3.508 6.521 1.00 0.00 C ATOM 576 OD1 ASP A 41 3.616 -4.537 6.717 1.00 0.00 O ATOM 577 OD2 ASP A 41 2.698 -2.708 7.395 1.00 0.00 O ATOM 0 H ASP A 41 3.304 -2.003 3.101 1.00 0.00 H new ATOM 0 HA ASP A 41 4.339 -4.344 4.612 1.00 0.00 H new ATOM 0 HB2 ASP A 41 2.534 -2.125 4.923 1.00 0.00 H new ATOM 0 HB3 ASP A 41 1.525 -3.557 4.933 1.00 0.00 H new ATOM 582 N PRO A 42 1.851 -4.629 2.483 1.00 0.00 N ATOM 583 CA PRO A 42 1.098 -5.621 1.688 1.00 0.00 C ATOM 584 C PRO A 42 1.718 -5.791 0.291 1.00 0.00 C ATOM 585 O PRO A 42 2.265 -4.866 -0.265 1.00 0.00 O ATOM 586 CB PRO A 42 -0.273 -4.967 1.570 1.00 0.00 C ATOM 587 CG PRO A 42 -0.036 -3.484 1.716 1.00 0.00 C ATOM 588 CD PRO A 42 1.388 -3.273 2.179 1.00 0.00 C ATOM 0 HA PRO A 42 1.085 -6.614 2.137 1.00 0.00 H new ATOM 0 HB2 PRO A 42 -0.734 -5.196 0.609 1.00 0.00 H new ATOM 0 HB3 PRO A 42 -0.948 -5.333 2.343 1.00 0.00 H new ATOM 0 HG2 PRO A 42 -0.205 -2.977 0.766 1.00 0.00 H new ATOM 0 HG3 PRO A 42 -0.736 -3.057 2.434 1.00 0.00 H new ATOM 0 HD2 PRO A 42 1.997 -2.805 1.406 1.00 0.00 H new ATOM 0 HD3 PRO A 42 1.434 -2.627 3.056 1.00 0.00 H new ATOM 667 N PRO B 47 9.433 10.230 2.024 1.00 0.00 N ATOM 668 CA PRO B 47 8.377 10.986 1.307 1.00 0.00 C ATOM 669 C PRO B 47 7.014 10.300 1.484 1.00 0.00 C ATOM 670 O PRO B 47 6.799 9.222 0.964 1.00 0.00 O ATOM 671 CB PRO B 47 8.822 10.935 -0.151 1.00 0.00 C ATOM 672 CG PRO B 47 9.676 9.712 -0.252 1.00 0.00 C ATOM 673 CD PRO B 47 10.322 9.513 1.094 1.00 0.00 C ATOM 0 HA PRO B 47 8.257 12.005 1.675 1.00 0.00 H new ATOM 0 HB2 PRO B 47 7.966 10.875 -0.823 1.00 0.00 H new ATOM 0 HB3 PRO B 47 9.380 11.830 -0.425 1.00 0.00 H new ATOM 0 HG2 PRO B 47 9.076 8.844 -0.524 1.00 0.00 H new ATOM 0 HG3 PRO B 47 10.432 9.832 -1.028 1.00 0.00 H new ATOM 0 HD2 PRO B 47 10.397 8.456 1.348 1.00 0.00 H new ATOM 0 HD3 PRO B 47 11.333 9.919 1.115 1.00 0.00 H new ATOM 681 N PRO B 48 6.130 10.942 2.212 1.00 0.00 N ATOM 682 CA PRO B 48 4.781 10.364 2.443 1.00 0.00 C ATOM 683 C PRO B 48 3.948 10.425 1.155 1.00 0.00 C ATOM 684 O PRO B 48 4.085 11.349 0.378 1.00 0.00 O ATOM 685 CB PRO B 48 4.183 11.262 3.522 1.00 0.00 C ATOM 686 CG PRO B 48 4.908 12.562 3.386 1.00 0.00 C ATOM 687 CD PRO B 48 6.290 12.243 2.881 1.00 0.00 C ATOM 0 HA PRO B 48 4.808 9.315 2.739 1.00 0.00 H new ATOM 0 HB2 PRO B 48 3.110 11.391 3.379 1.00 0.00 H new ATOM 0 HB3 PRO B 48 4.323 10.834 4.515 1.00 0.00 H new ATOM 0 HG2 PRO B 48 4.387 13.224 2.694 1.00 0.00 H new ATOM 0 HG3 PRO B 48 4.957 13.079 4.345 1.00 0.00 H new ATOM 0 HD2 PRO B 48 6.649 13.006 2.190 1.00 0.00 H new ATOM 0 HD3 PRO B 48 7.011 12.187 3.697 1.00 0.00 H new ATOM 695 N PRO B 49 3.108 9.436 0.967 1.00 0.00 N ATOM 696 CA PRO B 49 2.255 9.390 -0.245 1.00 0.00 C ATOM 697 C PRO B 49 1.124 10.425 -0.143 1.00 0.00 C ATOM 698 O PRO B 49 0.233 10.281 0.669 1.00 0.00 O ATOM 699 CB PRO B 49 1.690 7.972 -0.232 1.00 0.00 C ATOM 700 CG PRO B 49 1.731 7.546 1.199 1.00 0.00 C ATOM 701 CD PRO B 49 2.878 8.280 1.848 1.00 0.00 C ATOM 0 HA PRO B 49 2.800 9.620 -1.161 1.00 0.00 H new ATOM 0 HB2 PRO B 49 0.672 7.951 -0.620 1.00 0.00 H new ATOM 0 HB3 PRO B 49 2.284 7.306 -0.858 1.00 0.00 H new ATOM 0 HG2 PRO B 49 0.791 7.782 1.698 1.00 0.00 H new ATOM 0 HG3 PRO B 49 1.871 6.468 1.276 1.00 0.00 H new ATOM 0 HD2 PRO B 49 2.628 8.594 2.861 1.00 0.00 H new ATOM 0 HD3 PRO B 49 3.765 7.650 1.919 1.00 0.00 H new ATOM 709 N PRO B 50 1.190 11.441 -0.974 1.00 0.00 N ATOM 710 CA PRO B 50 0.145 12.495 -0.958 1.00 0.00 C ATOM 711 C PRO B 50 -1.160 11.959 -1.553 1.00 0.00 C ATOM 712 O PRO B 50 -1.164 11.302 -2.576 1.00 0.00 O ATOM 713 CB PRO B 50 0.731 13.596 -1.837 1.00 0.00 C ATOM 714 CG PRO B 50 1.695 12.898 -2.742 1.00 0.00 C ATOM 715 CD PRO B 50 2.222 11.704 -1.989 1.00 0.00 C ATOM 0 HA PRO B 50 -0.098 12.843 0.046 1.00 0.00 H new ATOM 0 HB2 PRO B 50 -0.048 14.103 -2.406 1.00 0.00 H new ATOM 0 HB3 PRO B 50 1.232 14.355 -1.237 1.00 0.00 H new ATOM 0 HG2 PRO B 50 1.202 12.586 -3.663 1.00 0.00 H new ATOM 0 HG3 PRO B 50 2.509 13.565 -3.026 1.00 0.00 H new ATOM 0 HD2 PRO B 50 2.362 10.847 -2.647 1.00 0.00 H new ATOM 0 HD3 PRO B 50 3.188 11.915 -1.531 1.00 0.00 H new ATOM 723 N TYR B 51 -2.267 12.232 -0.921 1.00 0.00 N ATOM 724 CA TYR B 51 -3.570 11.736 -1.451 1.00 0.00 C ATOM 725 C TYR B 51 -4.685 12.740 -1.145 1.00 0.00 C ATOM 726 O TYR B 51 -5.520 13.028 -1.979 1.00 0.00 O ATOM 727 CB TYR B 51 -3.820 10.418 -0.719 1.00 0.00 C ATOM 728 CG TYR B 51 -5.136 9.832 -1.169 1.00 0.00 C ATOM 729 CD1 TYR B 51 -5.430 9.739 -2.535 1.00 0.00 C ATOM 730 CD2 TYR B 51 -6.063 9.380 -0.222 1.00 0.00 C ATOM 731 CE1 TYR B 51 -6.650 9.196 -2.954 1.00 0.00 C ATOM 732 CE2 TYR B 51 -7.283 8.837 -0.641 1.00 0.00 C ATOM 733 CZ TYR B 51 -7.577 8.745 -2.007 1.00 0.00 C ATOM 734 OH TYR B 51 -8.780 8.209 -2.420 1.00 0.00 O ATOM 0 H TYR B 51 -2.327 12.777 -0.061 1.00 0.00 H new ATOM 0 HA TYR B 51 -3.551 11.604 -2.533 1.00 0.00 H new ATOM 0 HB2 TYR B 51 -3.010 9.718 -0.922 1.00 0.00 H new ATOM 0 HB3 TYR B 51 -3.834 10.585 0.358 1.00 0.00 H new ATOM 0 HD1 TYR B 51 -4.715 10.087 -3.266 1.00 0.00 H new ATOM 0 HD2 TYR B 51 -5.837 9.450 0.832 1.00 0.00 H new ATOM 0 HE1 TYR B 51 -6.876 9.125 -4.008 1.00 0.00 H new ATOM 0 HE2 TYR B 51 -7.998 8.489 0.090 1.00 0.00 H new ATOM 0 HH TYR B 51 -9.306 7.944 -1.637 1.00 0.00 H new