USER MOD reduce.3.24.130724 H: found=0, std=0, add=264, rem=0, adj=9 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 Single : A 19 MET CE :methyl -140:sc= -7.76! (180deg=-9.14!) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 26 GLN : amide:sc= -0.493 X(o=-0.49,f=-0.93) USER MOD Single : A 28 TYR OH : rot 15:sc= -1.43! USER MOD Single : A 31 ASN : amide:sc= -13.5! C(o=-14!,f=-23!) USER MOD Single : A 32 HIS :FLIP no HE2:sc= -3.9 F(o=-4.6!,f=-3.9) USER MOD Single : A 35 GLN : amide:sc= -0.367 X(o=-0.37,f=-0.58) USER MOD Single : A 36 THR OG1 : rot 180:sc= -0.989 USER MOD Single : A 37 THR OG1 : rot 35:sc= -1 USER MOD Single : A 38 THR OG1 : rot 24:sc= 1.38 USER MOD Single : A 40 GLN : amide:sc= 0 X(o=0,f=0.22) USER MOD Single : B 51 TYR OH : rot 130:sc= 0.488 USER MOD ----------------------------------------------------------------- ATOM 109 N PRO A 12 -2.999 -11.612 -0.361 1.00 0.00 N ATOM 110 CA PRO A 12 -2.471 -10.901 -1.548 1.00 0.00 C ATOM 111 C PRO A 12 -2.893 -9.429 -1.526 1.00 0.00 C ATOM 112 O PRO A 12 -3.296 -8.903 -0.508 1.00 0.00 O ATOM 113 CB PRO A 12 -3.114 -11.632 -2.721 1.00 0.00 C ATOM 114 CG PRO A 12 -4.369 -12.238 -2.173 1.00 0.00 C ATOM 115 CD PRO A 12 -4.172 -12.437 -0.690 1.00 0.00 C ATOM 0 HA PRO A 12 -1.382 -10.903 -1.596 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -3.334 -10.946 -3.539 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -2.449 -12.399 -3.118 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -5.222 -11.587 -2.362 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -4.580 -13.189 -2.662 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -5.050 -12.121 -0.127 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -4.000 -13.486 -0.450 1.00 0.00 H new ATOM 123 N LEU A 13 -2.804 -8.761 -2.646 1.00 0.00 N ATOM 124 CA LEU A 13 -3.198 -7.320 -2.704 1.00 0.00 C ATOM 125 C LEU A 13 -4.564 -7.107 -2.039 1.00 0.00 C ATOM 126 O LEU A 13 -5.451 -7.925 -2.184 1.00 0.00 O ATOM 127 CB LEU A 13 -3.285 -7.006 -4.197 1.00 0.00 C ATOM 128 CG LEU A 13 -2.714 -5.615 -4.471 1.00 0.00 C ATOM 129 CD1 LEU A 13 -1.252 -5.568 -4.024 1.00 0.00 C ATOM 130 CD2 LEU A 13 -2.800 -5.316 -5.968 1.00 0.00 C ATOM 0 H LEU A 13 -2.474 -9.153 -3.528 1.00 0.00 H new ATOM 0 HA LEU A 13 -2.489 -6.678 -2.181 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -2.734 -7.754 -4.767 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -4.323 -7.054 -4.528 1.00 0.00 H new ATOM 0 HG LEU A 13 -3.287 -4.870 -3.918 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -0.844 -4.576 -4.219 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -1.191 -5.782 -2.957 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -0.678 -6.312 -4.577 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -2.393 -4.324 -6.165 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -2.227 -6.060 -6.521 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -3.842 -5.351 -6.287 1.00 0.00 H new ATOM 142 N PRO A 14 -4.697 -6.011 -1.331 1.00 0.00 N ATOM 143 CA PRO A 14 -5.983 -5.706 -0.648 1.00 0.00 C ATOM 144 C PRO A 14 -7.104 -5.475 -1.675 1.00 0.00 C ATOM 145 O PRO A 14 -6.892 -4.914 -2.732 1.00 0.00 O ATOM 146 CB PRO A 14 -5.665 -4.450 0.162 1.00 0.00 C ATOM 147 CG PRO A 14 -4.506 -3.826 -0.546 1.00 0.00 C ATOM 148 CD PRO A 14 -3.688 -4.962 -1.092 1.00 0.00 C ATOM 0 HA PRO A 14 -6.346 -6.517 -0.017 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -6.519 -3.774 0.196 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -5.413 -4.697 1.193 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -4.846 -3.171 -1.348 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -3.916 -3.214 0.137 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -3.171 -4.683 -2.010 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -2.926 -5.288 -0.384 1.00 0.00 H new ATOM 156 N ALA A 15 -8.293 -5.941 -1.373 1.00 0.00 N ATOM 157 CA ALA A 15 -9.441 -5.799 -2.326 1.00 0.00 C ATOM 158 C ALA A 15 -10.026 -4.386 -2.313 1.00 0.00 C ATOM 159 O ALA A 15 -10.339 -3.842 -1.273 1.00 0.00 O ATOM 160 CB ALA A 15 -10.482 -6.785 -1.816 1.00 0.00 C ATOM 0 H ALA A 15 -8.519 -6.418 -0.500 1.00 0.00 H new ATOM 0 HA ALA A 15 -9.126 -5.989 -3.352 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -11.363 -6.749 -2.457 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -10.066 -7.792 -1.828 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -10.764 -6.521 -0.797 1.00 0.00 H new ATOM 166 N GLY A 16 -10.191 -3.798 -3.469 1.00 0.00 N ATOM 167 CA GLY A 16 -10.758 -2.423 -3.537 1.00 0.00 C ATOM 168 C GLY A 16 -9.621 -1.432 -3.319 1.00 0.00 C ATOM 169 O GLY A 16 -9.772 -0.425 -2.659 1.00 0.00 O ATOM 0 H GLY A 16 -9.956 -4.214 -4.370 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -11.231 -2.253 -4.504 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -11.529 -2.291 -2.778 1.00 0.00 H new ATOM 173 N TRP A 17 -8.472 -1.735 -3.852 1.00 0.00 N ATOM 174 CA TRP A 17 -7.300 -0.841 -3.662 1.00 0.00 C ATOM 175 C TRP A 17 -6.690 -0.447 -5.012 1.00 0.00 C ATOM 176 O TRP A 17 -7.082 -0.939 -6.051 1.00 0.00 O ATOM 177 CB TRP A 17 -6.321 -1.691 -2.855 1.00 0.00 C ATOM 178 CG TRP A 17 -6.694 -1.644 -1.408 1.00 0.00 C ATOM 179 CD1 TRP A 17 -7.850 -2.107 -0.876 1.00 0.00 C ATOM 180 CD2 TRP A 17 -5.917 -1.124 -0.300 1.00 0.00 C ATOM 181 NE1 TRP A 17 -7.832 -1.883 0.492 1.00 0.00 N ATOM 182 CE2 TRP A 17 -6.655 -1.278 0.893 1.00 0.00 C ATOM 183 CE3 TRP A 17 -4.653 -0.533 -0.226 1.00 0.00 C ATOM 184 CZ2 TRP A 17 -6.145 -0.854 2.124 1.00 0.00 C ATOM 185 CZ3 TRP A 17 -4.132 -0.109 1.000 1.00 0.00 C ATOM 186 CH2 TRP A 17 -4.877 -0.269 2.176 1.00 0.00 C ATOM 0 H TRP A 17 -8.294 -2.568 -4.414 1.00 0.00 H new ATOM 0 HA TRP A 17 -7.560 0.093 -3.164 1.00 0.00 H new ATOM 0 HB2 TRP A 17 -6.337 -2.721 -3.212 1.00 0.00 H new ATOM 0 HB3 TRP A 17 -5.304 -1.322 -2.992 1.00 0.00 H new ATOM 0 HD1 TRP A 17 -8.653 -2.574 -1.427 1.00 0.00 H new ATOM 0 HE1 TRP A 17 -8.592 -2.133 1.124 1.00 0.00 H new ATOM 0 HE3 TRP A 17 -4.072 -0.402 -1.127 1.00 0.00 H new ATOM 0 HZ2 TRP A 17 -6.726 -0.977 3.026 1.00 0.00 H new ATOM 0 HZ3 TRP A 17 -3.152 0.343 1.041 1.00 0.00 H new ATOM 0 HH2 TRP A 17 -4.472 0.059 3.122 1.00 0.00 H new ATOM 197 N GLU A 18 -5.730 0.439 -4.998 1.00 0.00 N ATOM 198 CA GLU A 18 -5.086 0.871 -6.272 1.00 0.00 C ATOM 199 C GLU A 18 -3.688 1.431 -5.989 1.00 0.00 C ATOM 200 O GLU A 18 -3.481 2.628 -5.980 1.00 0.00 O ATOM 201 CB GLU A 18 -5.995 1.968 -6.827 1.00 0.00 C ATOM 202 CG GLU A 18 -5.716 2.155 -8.320 1.00 0.00 C ATOM 203 CD GLU A 18 -6.848 1.525 -9.133 1.00 0.00 C ATOM 204 OE1 GLU A 18 -7.972 1.980 -8.999 1.00 0.00 O ATOM 205 OE2 GLU A 18 -6.571 0.600 -9.879 1.00 0.00 O ATOM 0 H GLU A 18 -5.363 0.883 -4.156 1.00 0.00 H new ATOM 0 HA GLU A 18 -4.967 0.046 -6.975 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -7.041 1.702 -6.672 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -5.822 2.903 -6.294 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -5.632 3.216 -8.555 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -4.764 1.694 -8.584 1.00 0.00 H new ATOM 212 N MET A 19 -2.733 0.573 -5.743 1.00 0.00 N ATOM 213 CA MET A 19 -1.348 1.050 -5.443 1.00 0.00 C ATOM 214 C MET A 19 -0.900 2.131 -6.435 1.00 0.00 C ATOM 215 O MET A 19 -1.437 2.266 -7.516 1.00 0.00 O ATOM 216 CB MET A 19 -0.451 -0.202 -5.531 1.00 0.00 C ATOM 217 CG MET A 19 -0.135 -0.579 -6.990 1.00 0.00 C ATOM 218 SD MET A 19 -1.618 -1.209 -7.813 1.00 0.00 S ATOM 219 CE MET A 19 -1.822 -2.694 -6.800 1.00 0.00 C ATOM 0 H MET A 19 -2.851 -0.440 -5.737 1.00 0.00 H new ATOM 0 HA MET A 19 -1.291 1.514 -4.458 1.00 0.00 H new ATOM 0 HB2 MET A 19 0.479 -0.021 -4.993 1.00 0.00 H new ATOM 0 HB3 MET A 19 -0.946 -1.039 -5.039 1.00 0.00 H new ATOM 0 HG2 MET A 19 0.243 0.293 -7.524 1.00 0.00 H new ATOM 0 HG3 MET A 19 0.651 -1.334 -7.015 1.00 0.00 H new ATOM 0 HE1 MET A 19 -2.124 -3.528 -7.434 1.00 0.00 H new ATOM 0 HE2 MET A 19 -0.878 -2.933 -6.311 1.00 0.00 H new ATOM 0 HE3 MET A 19 -2.588 -2.517 -6.045 1.00 0.00 H new ATOM 229 N ALA A 20 0.085 2.896 -6.062 1.00 0.00 N ATOM 230 CA ALA A 20 0.590 3.971 -6.960 1.00 0.00 C ATOM 231 C ALA A 20 2.000 4.373 -6.520 1.00 0.00 C ATOM 232 O ALA A 20 2.765 3.554 -6.053 1.00 0.00 O ATOM 233 CB ALA A 20 -0.395 5.128 -6.780 1.00 0.00 C ATOM 0 H ALA A 20 0.567 2.823 -5.166 1.00 0.00 H new ATOM 0 HA ALA A 20 0.654 3.664 -8.004 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -0.093 5.964 -7.410 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -1.395 4.802 -7.065 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -0.399 5.443 -5.737 1.00 0.00 H new ATOM 239 N LYS A 21 2.353 5.621 -6.655 1.00 0.00 N ATOM 240 CA LYS A 21 3.715 6.047 -6.230 1.00 0.00 C ATOM 241 C LYS A 21 3.685 7.486 -5.710 1.00 0.00 C ATOM 242 O LYS A 21 3.153 8.377 -6.344 1.00 0.00 O ATOM 243 CB LYS A 21 4.578 5.946 -7.488 1.00 0.00 C ATOM 244 CG LYS A 21 3.953 6.786 -8.603 1.00 0.00 C ATOM 245 CD LYS A 21 4.923 7.900 -9.007 1.00 0.00 C ATOM 246 CE LYS A 21 6.119 7.292 -9.743 1.00 0.00 C ATOM 247 NZ LYS A 21 6.770 8.444 -10.429 1.00 0.00 N ATOM 0 H LYS A 21 1.762 6.359 -7.038 1.00 0.00 H new ATOM 0 HA LYS A 21 4.104 5.428 -5.421 1.00 0.00 H new ATOM 0 HB2 LYS A 21 5.589 6.295 -7.278 1.00 0.00 H new ATOM 0 HB3 LYS A 21 4.660 4.906 -7.804 1.00 0.00 H new ATOM 0 HG2 LYS A 21 3.726 6.157 -9.464 1.00 0.00 H new ATOM 0 HG3 LYS A 21 3.010 7.215 -8.265 1.00 0.00 H new ATOM 0 HD2 LYS A 21 4.417 8.623 -9.647 1.00 0.00 H new ATOM 0 HD3 LYS A 21 5.262 8.440 -8.123 1.00 0.00 H new ATOM 0 HE2 LYS A 21 6.805 6.806 -9.049 1.00 0.00 H new ATOM 0 HE3 LYS A 21 5.800 6.535 -10.459 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 7.601 8.109 -10.957 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 6.095 8.883 -11.087 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 7.069 9.145 -9.722 1.00 0.00 H new ATOM 261 N THR A 22 4.250 7.717 -4.558 1.00 0.00 N ATOM 262 CA THR A 22 4.256 9.097 -3.990 1.00 0.00 C ATOM 263 C THR A 22 5.078 10.031 -4.882 1.00 0.00 C ATOM 264 O THR A 22 5.355 9.727 -6.026 1.00 0.00 O ATOM 265 CB THR A 22 4.909 8.957 -2.612 1.00 0.00 C ATOM 266 OG1 THR A 22 6.273 8.595 -2.771 1.00 0.00 O ATOM 267 CG2 THR A 22 4.184 7.880 -1.801 1.00 0.00 C ATOM 0 H THR A 22 4.709 7.010 -3.983 1.00 0.00 H new ATOM 0 HA THR A 22 3.254 9.521 -3.924 1.00 0.00 H new ATOM 0 HB THR A 22 4.843 9.908 -2.083 1.00 0.00 H new ATOM 0 HG1 THR A 22 6.693 8.507 -1.890 1.00 0.00 H new ATOM 0 HG21 THR A 22 4.653 7.785 -0.822 1.00 0.00 H new ATOM 0 HG22 THR A 22 3.138 8.160 -1.677 1.00 0.00 H new ATOM 0 HG23 THR A 22 4.244 6.927 -2.326 1.00 0.00 H new ATOM 275 N SER A 23 5.471 11.163 -4.369 1.00 0.00 N ATOM 276 CA SER A 23 6.276 12.114 -5.188 1.00 0.00 C ATOM 277 C SER A 23 7.756 11.723 -5.152 1.00 0.00 C ATOM 278 O SER A 23 8.595 12.476 -4.699 1.00 0.00 O ATOM 279 CB SER A 23 6.065 13.479 -4.532 1.00 0.00 C ATOM 280 OG SER A 23 4.791 13.988 -4.897 1.00 0.00 O ATOM 0 H SER A 23 5.270 11.472 -3.418 1.00 0.00 H new ATOM 0 HA SER A 23 5.974 12.114 -6.235 1.00 0.00 H new ATOM 0 HB2 SER A 23 6.135 13.388 -3.448 1.00 0.00 H new ATOM 0 HB3 SER A 23 6.848 14.170 -4.845 1.00 0.00 H new ATOM 0 HG SER A 23 4.655 14.862 -4.475 1.00 0.00 H new ATOM 300 N GLY A 25 10.622 4.900 -4.519 1.00 0.00 N ATOM 301 CA GLY A 25 10.708 3.595 -3.806 1.00 0.00 C ATOM 302 C GLY A 25 9.569 3.493 -2.790 1.00 0.00 C ATOM 303 O GLY A 25 8.639 4.274 -2.808 1.00 0.00 O ATOM 0 HA2 GLY A 25 10.647 2.774 -4.520 1.00 0.00 H new ATOM 0 HA3 GLY A 25 11.670 3.507 -3.300 1.00 0.00 H new ATOM 307 N GLN A 26 9.638 2.533 -1.898 1.00 0.00 N ATOM 308 CA GLN A 26 8.564 2.359 -0.862 1.00 0.00 C ATOM 309 C GLN A 26 7.248 1.925 -1.519 1.00 0.00 C ATOM 310 O GLN A 26 6.726 0.865 -1.237 1.00 0.00 O ATOM 311 CB GLN A 26 8.402 3.724 -0.182 1.00 0.00 C ATOM 312 CG GLN A 26 8.089 3.520 1.302 1.00 0.00 C ATOM 313 CD GLN A 26 9.254 2.789 1.973 1.00 0.00 C ATOM 314 OE1 GLN A 26 9.186 1.599 2.205 1.00 0.00 O ATOM 315 NE2 GLN A 26 10.328 3.458 2.297 1.00 0.00 N ATOM 0 H GLN A 26 10.398 1.856 -1.841 1.00 0.00 H new ATOM 0 HA GLN A 26 8.830 1.586 -0.141 1.00 0.00 H new ATOM 0 HB2 GLN A 26 9.315 4.309 -0.295 1.00 0.00 H new ATOM 0 HB3 GLN A 26 7.601 4.288 -0.660 1.00 0.00 H new ATOM 0 HG2 GLN A 26 7.923 4.483 1.785 1.00 0.00 H new ATOM 0 HG3 GLN A 26 7.171 2.944 1.415 1.00 0.00 H new ATOM 0 HE21 GLN A 26 10.384 4.458 2.102 1.00 0.00 H new ATOM 0 HE22 GLN A 26 11.110 2.981 2.745 1.00 0.00 H new ATOM 324 N ARG A 27 6.706 2.733 -2.389 1.00 0.00 N ATOM 325 CA ARG A 27 5.425 2.365 -3.060 1.00 0.00 C ATOM 326 C ARG A 27 4.346 2.070 -2.014 1.00 0.00 C ATOM 327 O ARG A 27 4.612 2.026 -0.830 1.00 0.00 O ATOM 328 CB ARG A 27 5.741 1.108 -3.874 1.00 0.00 C ATOM 329 CG ARG A 27 4.949 1.135 -5.182 1.00 0.00 C ATOM 330 CD ARG A 27 3.935 -0.011 -5.188 1.00 0.00 C ATOM 331 NE ARG A 27 4.475 -0.993 -6.173 1.00 0.00 N ATOM 332 CZ ARG A 27 4.029 -2.229 -6.206 1.00 0.00 C ATOM 333 NH1 ARG A 27 3.099 -2.634 -5.377 1.00 0.00 N ATOM 334 NH2 ARG A 27 4.521 -3.065 -7.079 1.00 0.00 N ATOM 0 H ARG A 27 7.095 3.634 -2.665 1.00 0.00 H new ATOM 0 HA ARG A 27 5.047 3.170 -3.690 1.00 0.00 H new ATOM 0 HB2 ARG A 27 6.809 1.057 -4.084 1.00 0.00 H new ATOM 0 HB3 ARG A 27 5.486 0.217 -3.300 1.00 0.00 H new ATOM 0 HG2 ARG A 27 4.435 2.090 -5.289 1.00 0.00 H new ATOM 0 HG3 ARG A 27 5.626 1.041 -6.031 1.00 0.00 H new ATOM 0 HD2 ARG A 27 3.836 -0.457 -4.198 1.00 0.00 H new ATOM 0 HD3 ARG A 27 2.945 0.339 -5.480 1.00 0.00 H new ATOM 0 HE ARG A 27 5.199 -0.701 -6.829 1.00 0.00 H new ATOM 0 HH11 ARG A 27 2.709 -1.987 -4.692 1.00 0.00 H new ATOM 0 HH12 ARG A 27 2.765 -3.597 -5.417 1.00 0.00 H new ATOM 0 HH21 ARG A 27 5.245 -2.757 -7.728 1.00 0.00 H new ATOM 0 HH22 ARG A 27 4.181 -4.026 -7.112 1.00 0.00 H new ATOM 348 N TYR A 28 3.130 1.869 -2.443 1.00 0.00 N ATOM 349 CA TYR A 28 2.036 1.580 -1.474 1.00 0.00 C ATOM 350 C TYR A 28 0.766 1.185 -2.223 1.00 0.00 C ATOM 351 O TYR A 28 0.617 1.455 -3.399 1.00 0.00 O ATOM 352 CB TYR A 28 1.838 2.880 -0.684 1.00 0.00 C ATOM 353 CG TYR A 28 1.376 3.999 -1.601 1.00 0.00 C ATOM 354 CD1 TYR A 28 2.236 4.518 -2.581 1.00 0.00 C ATOM 355 CD2 TYR A 28 0.087 4.531 -1.457 1.00 0.00 C ATOM 356 CE1 TYR A 28 1.803 5.559 -3.411 1.00 0.00 C ATOM 357 CE2 TYR A 28 -0.341 5.572 -2.288 1.00 0.00 C ATOM 358 CZ TYR A 28 0.516 6.085 -3.265 1.00 0.00 C ATOM 359 OH TYR A 28 0.094 7.112 -4.084 1.00 0.00 O ATOM 0 H TYR A 28 2.847 1.892 -3.423 1.00 0.00 H new ATOM 0 HA TYR A 28 2.276 0.750 -0.810 1.00 0.00 H new ATOM 0 HB2 TYR A 28 1.103 2.723 0.106 1.00 0.00 H new ATOM 0 HB3 TYR A 28 2.772 3.163 -0.199 1.00 0.00 H new ATOM 0 HD1 TYR A 28 3.231 4.115 -2.695 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -0.577 4.136 -0.703 1.00 0.00 H new ATOM 0 HE1 TYR A 28 2.465 5.957 -4.166 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -1.335 5.979 -2.174 1.00 0.00 H new ATOM 0 HH TYR A 28 0.702 7.192 -4.848 1.00 0.00 H new ATOM 369 N PHE A 29 -0.142 0.527 -1.558 1.00 0.00 N ATOM 370 CA PHE A 29 -1.391 0.089 -2.242 1.00 0.00 C ATOM 371 C PHE A 29 -2.456 1.178 -2.232 1.00 0.00 C ATOM 372 O PHE A 29 -3.578 0.976 -2.648 1.00 0.00 O ATOM 373 CB PHE A 29 -1.825 -1.156 -1.472 1.00 0.00 C ATOM 374 CG PHE A 29 -0.724 -2.174 -1.598 1.00 0.00 C ATOM 375 CD1 PHE A 29 -0.409 -2.702 -2.853 1.00 0.00 C ATOM 376 CD2 PHE A 29 0.012 -2.552 -0.474 1.00 0.00 C ATOM 377 CE1 PHE A 29 0.640 -3.615 -2.985 1.00 0.00 C ATOM 378 CE2 PHE A 29 1.066 -3.459 -0.603 1.00 0.00 C ATOM 379 CZ PHE A 29 1.382 -3.993 -1.859 1.00 0.00 C ATOM 0 H PHE A 29 -0.074 0.274 -0.572 1.00 0.00 H new ATOM 0 HA PHE A 29 -1.233 -0.122 -3.300 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -2.006 -0.915 -0.424 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -2.758 -1.549 -1.874 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -0.977 -2.404 -3.722 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -0.233 -2.143 0.495 1.00 0.00 H new ATOM 0 HE1 PHE A 29 0.878 -4.029 -3.954 1.00 0.00 H new ATOM 0 HE2 PHE A 29 1.638 -3.749 0.266 1.00 0.00 H new ATOM 0 HZ PHE A 29 2.197 -4.695 -1.959 1.00 0.00 H new ATOM 389 N LEU A 30 -2.095 2.342 -1.807 1.00 0.00 N ATOM 390 CA LEU A 30 -3.063 3.475 -1.801 1.00 0.00 C ATOM 391 C LEU A 30 -4.400 3.048 -1.176 1.00 0.00 C ATOM 392 O LEU A 30 -5.268 2.524 -1.845 1.00 0.00 O ATOM 393 CB LEU A 30 -3.243 3.803 -3.282 1.00 0.00 C ATOM 394 CG LEU A 30 -3.383 5.316 -3.463 1.00 0.00 C ATOM 395 CD1 LEU A 30 -2.340 5.810 -4.465 1.00 0.00 C ATOM 396 CD2 LEU A 30 -4.784 5.639 -3.987 1.00 0.00 C ATOM 0 H LEU A 30 -1.164 2.568 -1.458 1.00 0.00 H new ATOM 0 HA LEU A 30 -2.713 4.325 -1.216 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -2.389 3.437 -3.852 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -4.127 3.297 -3.671 1.00 0.00 H new ATOM 0 HG LEU A 30 -3.229 5.811 -2.504 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -2.441 6.888 -4.593 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -1.341 5.580 -4.094 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -2.493 5.315 -5.424 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -4.885 6.717 -4.116 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -4.937 5.143 -4.945 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -5.529 5.288 -3.273 1.00 0.00 H new ATOM 408 N ASN A 31 -4.573 3.265 0.101 1.00 0.00 N ATOM 409 CA ASN A 31 -5.854 2.865 0.755 1.00 0.00 C ATOM 410 C ASN A 31 -6.906 3.963 0.581 1.00 0.00 C ATOM 411 O ASN A 31 -7.467 4.455 1.539 1.00 0.00 O ATOM 412 CB ASN A 31 -5.512 2.685 2.236 1.00 0.00 C ATOM 413 CG ASN A 31 -6.639 1.922 2.933 1.00 0.00 C ATOM 414 OD1 ASN A 31 -7.539 1.422 2.289 1.00 0.00 O ATOM 415 ND2 ASN A 31 -6.628 1.809 4.234 1.00 0.00 N ATOM 0 H ASN A 31 -3.886 3.700 0.717 1.00 0.00 H new ATOM 0 HA ASN A 31 -6.267 1.955 0.319 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -4.573 2.141 2.339 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -5.371 3.657 2.708 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -7.375 1.301 4.708 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -5.873 2.229 4.776 1.00 0.00 H new ATOM 422 N HIS A 32 -7.183 4.348 -0.635 1.00 0.00 N ATOM 423 CA HIS A 32 -8.203 5.412 -0.862 1.00 0.00 C ATOM 424 C HIS A 32 -9.547 4.981 -0.268 1.00 0.00 C ATOM 425 O HIS A 32 -10.298 5.788 0.245 1.00 0.00 O ATOM 426 CB HIS A 32 -8.302 5.555 -2.382 1.00 0.00 C ATOM 427 CG HIS A 32 -8.768 4.258 -2.984 1.00 0.00 C ATOM 428 ND1 HIS A 32 -8.116 3.077 -3.237 1.00 0.00 N flip ATOM 429 CD2 HIS A 32 -10.071 4.070 -3.417 1.00 0.00 C flip ATOM 430 CE1 HIS A 32 -8.997 2.169 -3.816 1.00 0.00 C flip ATOM 431 NE2 HIS A 32 -10.161 2.818 -3.902 1.00 0.00 N flip ATOM 0 H HIS A 32 -6.749 3.974 -1.479 1.00 0.00 H new ATOM 0 HA HIS A 32 -7.933 6.355 -0.388 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -8.996 6.356 -2.637 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -7.332 5.831 -2.795 1.00 0.00 H new ATOM 0 HD1 HIS A 32 -7.134 2.893 -3.032 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -10.869 4.796 -3.373 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -8.785 1.157 -4.129 1.00 0.00 H new ATOM 439 N ILE A 33 -9.854 3.714 -0.331 1.00 0.00 N ATOM 440 CA ILE A 33 -11.149 3.230 0.232 1.00 0.00 C ATOM 441 C ILE A 33 -11.316 3.698 1.682 1.00 0.00 C ATOM 442 O ILE A 33 -12.386 4.104 2.090 1.00 0.00 O ATOM 443 CB ILE A 33 -11.105 1.693 0.159 1.00 0.00 C ATOM 444 CG1 ILE A 33 -9.749 1.148 0.637 1.00 0.00 C ATOM 445 CG2 ILE A 33 -11.342 1.248 -1.283 1.00 0.00 C ATOM 446 CD1 ILE A 33 -9.952 0.336 1.918 1.00 0.00 C ATOM 0 H ILE A 33 -9.265 2.993 -0.747 1.00 0.00 H new ATOM 0 HA ILE A 33 -11.995 3.627 -0.329 1.00 0.00 H new ATOM 0 HB ILE A 33 -11.884 1.300 0.812 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -9.303 0.523 -0.136 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -9.058 1.971 0.820 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -11.311 0.160 -1.338 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -12.318 1.601 -1.617 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -10.566 1.665 -1.925 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -8.992 -0.052 2.259 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -10.380 0.975 2.690 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -10.629 -0.495 1.719 1.00 0.00 H new ATOM 458 N ASP A 34 -10.272 3.647 2.463 1.00 0.00 N ATOM 459 CA ASP A 34 -10.385 4.093 3.881 1.00 0.00 C ATOM 460 C ASP A 34 -9.910 5.548 4.020 1.00 0.00 C ATOM 461 O ASP A 34 -10.684 6.472 3.873 1.00 0.00 O ATOM 462 CB ASP A 34 -9.487 3.136 4.671 1.00 0.00 C ATOM 463 CG ASP A 34 -9.414 3.589 6.130 1.00 0.00 C ATOM 464 OD1 ASP A 34 -10.444 3.961 6.667 1.00 0.00 O ATOM 465 OD2 ASP A 34 -8.327 3.558 6.686 1.00 0.00 O ATOM 0 H ASP A 34 -9.349 3.317 2.182 1.00 0.00 H new ATOM 0 HA ASP A 34 -11.412 4.069 4.246 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -9.881 2.121 4.614 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -8.488 3.115 4.235 1.00 0.00 H new ATOM 470 N GLN A 35 -8.646 5.768 4.300 1.00 0.00 N ATOM 471 CA GLN A 35 -8.144 7.170 4.442 1.00 0.00 C ATOM 472 C GLN A 35 -6.649 7.168 4.778 1.00 0.00 C ATOM 473 O GLN A 35 -6.179 7.980 5.549 1.00 0.00 O ATOM 474 CB GLN A 35 -8.944 7.776 5.598 1.00 0.00 C ATOM 475 CG GLN A 35 -9.969 8.768 5.046 1.00 0.00 C ATOM 476 CD GLN A 35 -11.301 8.583 5.773 1.00 0.00 C ATOM 477 OE1 GLN A 35 -12.289 8.211 5.171 1.00 0.00 O ATOM 478 NE2 GLN A 35 -11.373 8.829 7.054 1.00 0.00 N ATOM 0 H GLN A 35 -7.945 5.040 4.435 1.00 0.00 H new ATOM 0 HA GLN A 35 -8.267 7.739 3.520 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -9.449 6.988 6.157 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -8.273 8.280 6.294 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -9.610 9.789 5.177 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -10.102 8.612 3.976 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -10.545 9.141 7.561 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -12.258 8.709 7.547 1.00 0.00 H new ATOM 487 N THR A 36 -5.900 6.261 4.211 1.00 0.00 N ATOM 488 CA THR A 36 -4.437 6.214 4.508 1.00 0.00 C ATOM 489 C THR A 36 -3.690 5.508 3.374 1.00 0.00 C ATOM 490 O THR A 36 -4.178 5.403 2.265 1.00 0.00 O ATOM 491 CB THR A 36 -4.313 5.414 5.810 1.00 0.00 C ATOM 492 OG1 THR A 36 -5.498 5.564 6.583 1.00 0.00 O ATOM 493 CG2 THR A 36 -3.117 5.926 6.614 1.00 0.00 C ATOM 0 H THR A 36 -6.235 5.553 3.558 1.00 0.00 H new ATOM 0 HA THR A 36 -4.007 7.211 4.603 1.00 0.00 H new ATOM 0 HB THR A 36 -4.169 4.361 5.569 1.00 0.00 H new ATOM 0 HG1 THR A 36 -5.414 5.050 7.413 1.00 0.00 H new ATOM 0 HG21 THR A 36 -3.030 5.357 7.539 1.00 0.00 H new ATOM 0 HG22 THR A 36 -2.206 5.806 6.027 1.00 0.00 H new ATOM 0 HG23 THR A 36 -3.261 6.980 6.849 1.00 0.00 H new ATOM 501 N THR A 37 -2.510 5.023 3.642 1.00 0.00 N ATOM 502 CA THR A 37 -1.729 4.323 2.583 1.00 0.00 C ATOM 503 C THR A 37 -0.774 3.307 3.216 1.00 0.00 C ATOM 504 O THR A 37 -0.053 3.613 4.144 1.00 0.00 O ATOM 505 CB THR A 37 -0.944 5.426 1.871 1.00 0.00 C ATOM 506 OG1 THR A 37 -0.275 6.227 2.837 1.00 0.00 O ATOM 507 CG2 THR A 37 -1.905 6.296 1.059 1.00 0.00 C ATOM 0 H THR A 37 -2.051 5.081 4.551 1.00 0.00 H new ATOM 0 HA THR A 37 -2.370 3.772 1.895 1.00 0.00 H new ATOM 0 HB THR A 37 -0.211 4.977 1.201 1.00 0.00 H new ATOM 0 HG1 THR A 37 0.006 5.666 3.589 1.00 0.00 H new ATOM 0 HG21 THR A 37 -1.345 7.082 0.552 1.00 0.00 H new ATOM 0 HG22 THR A 37 -2.417 5.680 0.319 1.00 0.00 H new ATOM 0 HG23 THR A 37 -2.640 6.747 1.726 1.00 0.00 H new ATOM 515 N THR A 38 -0.767 2.098 2.721 1.00 0.00 N ATOM 516 CA THR A 38 0.140 1.063 3.297 1.00 0.00 C ATOM 517 C THR A 38 1.602 1.473 3.103 1.00 0.00 C ATOM 518 O THR A 38 2.055 1.690 1.997 1.00 0.00 O ATOM 519 CB THR A 38 -0.167 -0.213 2.512 1.00 0.00 C ATOM 520 OG1 THR A 38 0.103 0.004 1.134 1.00 0.00 O ATOM 521 CG2 THR A 38 -1.639 -0.585 2.693 1.00 0.00 C ATOM 0 H THR A 38 -1.349 1.783 1.945 1.00 0.00 H new ATOM 0 HA THR A 38 -0.013 0.930 4.368 1.00 0.00 H new ATOM 0 HB THR A 38 0.458 -1.026 2.882 1.00 0.00 H new ATOM 0 HG1 THR A 38 0.752 0.732 1.039 1.00 0.00 H new ATOM 0 HG21 THR A 38 -1.856 -1.495 2.133 1.00 0.00 H new ATOM 0 HG22 THR A 38 -1.845 -0.752 3.750 1.00 0.00 H new ATOM 0 HG23 THR A 38 -2.267 0.226 2.325 1.00 0.00 H new ATOM 529 N TRP A 39 2.343 1.580 4.172 1.00 0.00 N ATOM 530 CA TRP A 39 3.776 1.975 4.048 1.00 0.00 C ATOM 531 C TRP A 39 4.684 0.782 4.366 1.00 0.00 C ATOM 532 O TRP A 39 5.845 0.942 4.686 1.00 0.00 O ATOM 533 CB TRP A 39 3.971 3.088 5.077 1.00 0.00 C ATOM 534 CG TRP A 39 4.942 4.092 4.545 1.00 0.00 C ATOM 535 CD1 TRP A 39 5.977 4.614 5.242 1.00 0.00 C ATOM 536 CD2 TRP A 39 4.988 4.705 3.223 1.00 0.00 C ATOM 537 NE1 TRP A 39 6.657 5.507 4.432 1.00 0.00 N ATOM 538 CE2 TRP A 39 6.085 5.596 3.178 1.00 0.00 C ATOM 539 CE3 TRP A 39 4.193 4.572 2.069 1.00 0.00 C ATOM 540 CZ2 TRP A 39 6.383 6.332 2.030 1.00 0.00 C ATOM 541 CZ3 TRP A 39 4.490 5.311 0.913 1.00 0.00 C ATOM 542 CH2 TRP A 39 5.583 6.189 0.893 1.00 0.00 C ATOM 0 H TRP A 39 2.019 1.411 5.124 1.00 0.00 H new ATOM 0 HA TRP A 39 4.028 2.304 3.040 1.00 0.00 H new ATOM 0 HB2 TRP A 39 3.017 3.568 5.295 1.00 0.00 H new ATOM 0 HB3 TRP A 39 4.339 2.671 6.014 1.00 0.00 H new ATOM 0 HD1 TRP A 39 6.231 4.373 6.264 1.00 0.00 H new ATOM 0 HE1 TRP A 39 7.479 6.034 4.725 1.00 0.00 H new ATOM 0 HE3 TRP A 39 3.350 3.897 2.073 1.00 0.00 H new ATOM 0 HZ2 TRP A 39 7.226 7.007 2.020 1.00 0.00 H new ATOM 0 HZ3 TRP A 39 3.873 5.203 0.033 1.00 0.00 H new ATOM 0 HH2 TRP A 39 5.806 6.754 0.000 1.00 0.00 H new ATOM 553 N GLN A 40 4.165 -0.413 4.278 1.00 0.00 N ATOM 554 CA GLN A 40 4.998 -1.614 4.573 1.00 0.00 C ATOM 555 C GLN A 40 4.200 -2.889 4.304 1.00 0.00 C ATOM 556 O GLN A 40 4.720 -3.874 3.821 1.00 0.00 O ATOM 557 CB GLN A 40 5.354 -1.503 6.057 1.00 0.00 C ATOM 558 CG GLN A 40 4.076 -1.351 6.884 1.00 0.00 C ATOM 559 CD GLN A 40 4.438 -1.210 8.363 1.00 0.00 C ATOM 560 OE1 GLN A 40 4.805 -2.173 9.005 1.00 0.00 O ATOM 561 NE2 GLN A 40 4.351 -0.040 8.935 1.00 0.00 N ATOM 0 H GLN A 40 3.199 -0.609 4.014 1.00 0.00 H new ATOM 0 HA GLN A 40 5.889 -1.660 3.947 1.00 0.00 H new ATOM 0 HB2 GLN A 40 5.902 -2.389 6.377 1.00 0.00 H new ATOM 0 HB3 GLN A 40 6.009 -0.647 6.221 1.00 0.00 H new ATOM 0 HG2 GLN A 40 3.517 -0.477 6.551 1.00 0.00 H new ATOM 0 HG3 GLN A 40 3.431 -2.217 6.738 1.00 0.00 H new ATOM 0 HE21 GLN A 40 4.043 0.769 8.396 1.00 0.00 H new ATOM 0 HE22 GLN A 40 4.591 0.065 9.921 1.00 0.00 H new ATOM 570 N ASP A 41 2.936 -2.871 4.613 1.00 0.00 N ATOM 571 CA ASP A 41 2.084 -4.075 4.380 1.00 0.00 C ATOM 572 C ASP A 41 0.630 -3.776 4.777 1.00 0.00 C ATOM 573 O ASP A 41 0.381 -3.271 5.854 1.00 0.00 O ATOM 574 CB ASP A 41 2.670 -5.167 5.281 1.00 0.00 C ATOM 575 CG ASP A 41 2.755 -4.658 6.721 1.00 0.00 C ATOM 576 OD1 ASP A 41 1.724 -4.603 7.373 1.00 0.00 O ATOM 577 OD2 ASP A 41 3.850 -4.335 7.150 1.00 0.00 O ATOM 0 H ASP A 41 2.450 -2.071 5.019 1.00 0.00 H new ATOM 0 HA ASP A 41 2.077 -4.376 3.332 1.00 0.00 H new ATOM 0 HB2 ASP A 41 2.047 -6.061 5.237 1.00 0.00 H new ATOM 0 HB3 ASP A 41 3.661 -5.451 4.927 1.00 0.00 H new ATOM 582 N PRO A 42 -0.293 -4.096 3.898 1.00 0.00 N ATOM 583 CA PRO A 42 -1.726 -3.849 4.189 1.00 0.00 C ATOM 584 C PRO A 42 -2.248 -4.869 5.204 1.00 0.00 C ATOM 585 O PRO A 42 -3.223 -4.633 5.890 1.00 0.00 O ATOM 586 CB PRO A 42 -2.407 -4.033 2.837 1.00 0.00 C ATOM 587 CG PRO A 42 -1.498 -4.936 2.063 1.00 0.00 C ATOM 588 CD PRO A 42 -0.099 -4.707 2.573 1.00 0.00 C ATOM 0 HA PRO A 42 -1.910 -2.866 4.622 1.00 0.00 H new ATOM 0 HB2 PRO A 42 -3.397 -4.474 2.951 1.00 0.00 H new ATOM 0 HB3 PRO A 42 -2.540 -3.078 2.329 1.00 0.00 H new ATOM 0 HG2 PRO A 42 -1.789 -5.978 2.194 1.00 0.00 H new ATOM 0 HG3 PRO A 42 -1.558 -4.720 0.996 1.00 0.00 H new ATOM 0 HD2 PRO A 42 0.457 -5.642 2.643 1.00 0.00 H new ATOM 0 HD3 PRO A 42 0.464 -4.050 1.910 1.00 0.00 H new ATOM 667 N PRO B 47 8.676 11.334 2.170 1.00 0.00 N ATOM 668 CA PRO B 47 7.311 11.889 2.349 1.00 0.00 C ATOM 669 C PRO B 47 6.254 10.819 2.045 1.00 0.00 C ATOM 670 O PRO B 47 6.479 9.946 1.230 1.00 0.00 O ATOM 671 CB PRO B 47 7.246 13.022 1.329 1.00 0.00 C ATOM 672 CG PRO B 47 8.248 12.656 0.280 1.00 0.00 C ATOM 673 CD PRO B 47 9.329 11.857 0.961 1.00 0.00 C ATOM 0 HA PRO B 47 7.117 12.228 3.367 1.00 0.00 H new ATOM 0 HB2 PRO B 47 6.246 13.114 0.905 1.00 0.00 H new ATOM 0 HB3 PRO B 47 7.487 13.981 1.788 1.00 0.00 H new ATOM 0 HG2 PRO B 47 7.780 12.073 -0.513 1.00 0.00 H new ATOM 0 HG3 PRO B 47 8.664 13.550 -0.184 1.00 0.00 H new ATOM 0 HD2 PRO B 47 9.692 11.051 0.323 1.00 0.00 H new ATOM 0 HD3 PRO B 47 10.189 12.479 1.209 1.00 0.00 H new ATOM 681 N PRO B 48 5.129 10.918 2.712 1.00 0.00 N ATOM 682 CA PRO B 48 4.035 9.939 2.499 1.00 0.00 C ATOM 683 C PRO B 48 3.367 10.170 1.137 1.00 0.00 C ATOM 684 O PRO B 48 3.667 11.134 0.460 1.00 0.00 O ATOM 685 CB PRO B 48 3.063 10.231 3.638 1.00 0.00 C ATOM 686 CG PRO B 48 3.319 11.657 4.010 1.00 0.00 C ATOM 687 CD PRO B 48 4.770 11.935 3.713 1.00 0.00 C ATOM 0 HA PRO B 48 4.381 8.905 2.496 1.00 0.00 H new ATOM 0 HB2 PRO B 48 2.030 10.085 3.322 1.00 0.00 H new ATOM 0 HB3 PRO B 48 3.235 9.566 4.484 1.00 0.00 H new ATOM 0 HG2 PRO B 48 2.674 12.326 3.441 1.00 0.00 H new ATOM 0 HG3 PRO B 48 3.102 11.826 5.065 1.00 0.00 H new ATOM 0 HD2 PRO B 48 4.912 12.944 3.326 1.00 0.00 H new ATOM 0 HD3 PRO B 48 5.385 11.848 4.609 1.00 0.00 H new ATOM 695 N PRO B 49 2.477 9.277 0.777 1.00 0.00 N ATOM 696 CA PRO B 49 1.768 9.399 -0.521 1.00 0.00 C ATOM 697 C PRO B 49 0.744 10.541 -0.463 1.00 0.00 C ATOM 698 O PRO B 49 0.432 11.036 0.603 1.00 0.00 O ATOM 699 CB PRO B 49 1.073 8.048 -0.680 1.00 0.00 C ATOM 700 CG PRO B 49 0.912 7.528 0.712 1.00 0.00 C ATOM 701 CD PRO B 49 2.053 8.085 1.526 1.00 0.00 C ATOM 0 HA PRO B 49 2.432 9.628 -1.354 1.00 0.00 H new ATOM 0 HB2 PRO B 49 0.108 8.157 -1.174 1.00 0.00 H new ATOM 0 HB3 PRO B 49 1.668 7.367 -1.289 1.00 0.00 H new ATOM 0 HG2 PRO B 49 -0.046 7.836 1.130 1.00 0.00 H new ATOM 0 HG3 PRO B 49 0.928 6.438 0.721 1.00 0.00 H new ATOM 0 HD2 PRO B 49 1.734 8.341 2.536 1.00 0.00 H new ATOM 0 HD3 PRO B 49 2.865 7.364 1.621 1.00 0.00 H new ATOM 709 N PRO B 50 0.251 10.928 -1.616 1.00 0.00 N ATOM 710 CA PRO B 50 -0.747 12.025 -1.681 1.00 0.00 C ATOM 711 C PRO B 50 -2.092 11.560 -1.117 1.00 0.00 C ATOM 712 O PRO B 50 -2.175 10.568 -0.420 1.00 0.00 O ATOM 713 CB PRO B 50 -0.855 12.323 -3.174 1.00 0.00 C ATOM 714 CG PRO B 50 -0.438 11.058 -3.851 1.00 0.00 C ATOM 715 CD PRO B 50 0.566 10.391 -2.949 1.00 0.00 C ATOM 0 HA PRO B 50 -0.461 12.900 -1.097 1.00 0.00 H new ATOM 0 HB2 PRO B 50 -1.873 12.601 -3.449 1.00 0.00 H new ATOM 0 HB3 PRO B 50 -0.210 13.154 -3.458 1.00 0.00 H new ATOM 0 HG2 PRO B 50 -1.297 10.409 -4.020 1.00 0.00 H new ATOM 0 HG3 PRO B 50 -0.001 11.268 -4.827 1.00 0.00 H new ATOM 0 HD2 PRO B 50 0.469 9.306 -2.976 1.00 0.00 H new ATOM 0 HD3 PRO B 50 1.588 10.627 -3.244 1.00 0.00 H new ATOM 723 N TYR B 51 -3.147 12.272 -1.409 1.00 0.00 N ATOM 724 CA TYR B 51 -4.486 11.874 -0.886 1.00 0.00 C ATOM 725 C TYR B 51 -4.434 11.719 0.636 1.00 0.00 C ATOM 726 O TYR B 51 -4.474 10.624 1.161 1.00 0.00 O ATOM 727 CB TYR B 51 -4.790 10.531 -1.552 1.00 0.00 C ATOM 728 CG TYR B 51 -6.160 10.058 -1.129 1.00 0.00 C ATOM 729 CD1 TYR B 51 -7.302 10.564 -1.763 1.00 0.00 C ATOM 730 CD2 TYR B 51 -6.290 9.115 -0.103 1.00 0.00 C ATOM 731 CE1 TYR B 51 -8.573 10.125 -1.371 1.00 0.00 C ATOM 732 CE2 TYR B 51 -7.560 8.677 0.289 1.00 0.00 C ATOM 733 CZ TYR B 51 -8.701 9.182 -0.346 1.00 0.00 C ATOM 734 OH TYR B 51 -9.954 8.749 0.041 1.00 0.00 O ATOM 0 H TYR B 51 -3.140 13.112 -1.987 1.00 0.00 H new ATOM 0 HA TYR B 51 -5.252 12.618 -1.104 1.00 0.00 H new ATOM 0 HB2 TYR B 51 -4.748 10.633 -2.636 1.00 0.00 H new ATOM 0 HB3 TYR B 51 -4.037 9.795 -1.271 1.00 0.00 H new ATOM 0 HD1 TYR B 51 -7.202 11.293 -2.554 1.00 0.00 H new ATOM 0 HD2 TYR B 51 -5.410 8.725 0.386 1.00 0.00 H new ATOM 0 HE1 TYR B 51 -9.454 10.514 -1.860 1.00 0.00 H new ATOM 0 HE2 TYR B 51 -7.660 7.950 1.081 1.00 0.00 H new ATOM 0 HH TYR B 51 -9.970 7.769 0.061 1.00 0.00 H new