USER MOD reduce.3.24.130724 H: found=0, std=0, add=295, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 295 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 32 HIS : no HE2:sc= -2.2! C(o=-2.7!,f=-13!) USER MOD Set 1.2: P 57 TYR OH : rot 0:sc= -0.493! USER MOD Set 2.1: A 28 TYR OH : rot 30:sc= -1.09 USER MOD Set 2.2: A 30 LYS NZ :NH3+ -154:sc= 0.938 (180deg=-0.0302) USER MOD Single : A 19 MET CE :methyl 179:sc= -5.53 (180deg=-5.54) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot 26:sc= -0.807! USER MOD Single : A 23 SER OG : rot 180:sc= -0.129 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 26 GLN : amide:sc= -0.0212 X(o=-0.021,f=0) USER MOD Single : A 31 ASN : amide:sc= -11.2! C(o=-11!,f=-16!) USER MOD Single : A 35 GLN : amide:sc= -0.208 X(o=-0.21,f=0) USER MOD Single : A 36 THR OG1 : rot 180:sc= -0.0263 USER MOD Single : A 37 THR OG1 : rot -157:sc= -1.05 USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 40 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : P 58 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 123 N LEU A 13 5.766 3.203 -5.045 1.00 0.00 N ATOM 124 CA LEU A 13 5.354 1.876 -4.479 1.00 0.00 C ATOM 125 C LEU A 13 6.560 0.931 -4.409 1.00 0.00 C ATOM 126 O LEU A 13 7.437 0.989 -5.248 1.00 0.00 O ATOM 127 CB LEU A 13 4.290 1.320 -5.439 1.00 0.00 C ATOM 128 CG LEU A 13 2.898 1.464 -4.814 1.00 0.00 C ATOM 129 CD1 LEU A 13 2.809 0.600 -3.559 1.00 0.00 C ATOM 130 CD2 LEU A 13 2.647 2.924 -4.439 1.00 0.00 C ATOM 0 HA LEU A 13 4.963 1.975 -3.466 1.00 0.00 H new ATOM 0 HB2 LEU A 13 4.329 1.854 -6.388 1.00 0.00 H new ATOM 0 HB3 LEU A 13 4.495 0.271 -5.655 1.00 0.00 H new ATOM 0 HG LEU A 13 2.148 1.141 -5.536 1.00 0.00 H new ATOM 0 HD11 LEU A 13 1.819 0.703 -3.116 1.00 0.00 H new ATOM 0 HD12 LEU A 13 2.981 -0.443 -3.823 1.00 0.00 H new ATOM 0 HD13 LEU A 13 3.563 0.922 -2.841 1.00 0.00 H new ATOM 0 HD21 LEU A 13 1.656 3.020 -3.995 1.00 0.00 H new ATOM 0 HD22 LEU A 13 3.400 3.250 -3.721 1.00 0.00 H new ATOM 0 HD23 LEU A 13 2.706 3.545 -5.333 1.00 0.00 H new ATOM 142 N PRO A 14 6.575 0.085 -3.408 1.00 0.00 N ATOM 143 CA PRO A 14 7.693 -0.866 -3.253 1.00 0.00 C ATOM 144 C PRO A 14 7.448 -2.129 -4.090 1.00 0.00 C ATOM 145 O PRO A 14 6.377 -2.332 -4.626 1.00 0.00 O ATOM 146 CB PRO A 14 7.691 -1.165 -1.758 1.00 0.00 C ATOM 147 CG PRO A 14 6.293 -0.880 -1.279 1.00 0.00 C ATOM 148 CD PRO A 14 5.578 -0.073 -2.339 1.00 0.00 C ATOM 0 HA PRO A 14 8.651 -0.475 -3.597 1.00 0.00 H new ATOM 0 HB2 PRO A 14 7.965 -2.203 -1.567 1.00 0.00 H new ATOM 0 HB3 PRO A 14 8.417 -0.543 -1.235 1.00 0.00 H new ATOM 0 HG2 PRO A 14 5.760 -1.812 -1.089 1.00 0.00 H new ATOM 0 HG3 PRO A 14 6.320 -0.330 -0.338 1.00 0.00 H new ATOM 0 HD2 PRO A 14 4.687 -0.589 -2.698 1.00 0.00 H new ATOM 0 HD3 PRO A 14 5.253 0.893 -1.952 1.00 0.00 H new ATOM 156 N ALA A 15 8.440 -2.972 -4.219 1.00 0.00 N ATOM 157 CA ALA A 15 8.270 -4.213 -5.035 1.00 0.00 C ATOM 158 C ALA A 15 7.348 -5.207 -4.322 1.00 0.00 C ATOM 159 O ALA A 15 7.279 -5.243 -3.110 1.00 0.00 O ATOM 160 CB ALA A 15 9.678 -4.792 -5.171 1.00 0.00 C ATOM 0 H ALA A 15 9.360 -2.855 -3.795 1.00 0.00 H new ATOM 0 HA ALA A 15 7.815 -4.006 -6.004 1.00 0.00 H new ATOM 0 HB1 ALA A 15 9.639 -5.709 -5.759 1.00 0.00 H new ATOM 0 HB2 ALA A 15 10.323 -4.068 -5.669 1.00 0.00 H new ATOM 0 HB3 ALA A 15 10.078 -5.013 -4.181 1.00 0.00 H new ATOM 166 N GLY A 16 6.635 -6.013 -5.065 1.00 0.00 N ATOM 167 CA GLY A 16 5.720 -6.992 -4.432 1.00 0.00 C ATOM 168 C GLY A 16 4.680 -6.230 -3.623 1.00 0.00 C ATOM 169 O GLY A 16 4.224 -6.681 -2.591 1.00 0.00 O ATOM 0 H GLY A 16 6.651 -6.031 -6.085 1.00 0.00 H new ATOM 0 HA2 GLY A 16 5.234 -7.603 -5.193 1.00 0.00 H new ATOM 0 HA3 GLY A 16 6.279 -7.670 -3.787 1.00 0.00 H new ATOM 173 N TRP A 17 4.309 -5.068 -4.081 1.00 0.00 N ATOM 174 CA TRP A 17 3.308 -4.268 -3.335 1.00 0.00 C ATOM 175 C TRP A 17 2.368 -3.539 -4.295 1.00 0.00 C ATOM 176 O TRP A 17 2.394 -2.332 -4.412 1.00 0.00 O ATOM 177 CB TRP A 17 4.127 -3.278 -2.528 1.00 0.00 C ATOM 178 CG TRP A 17 4.516 -3.908 -1.229 1.00 0.00 C ATOM 179 CD1 TRP A 17 5.779 -4.199 -0.837 1.00 0.00 C ATOM 180 CD2 TRP A 17 3.647 -4.338 -0.151 1.00 0.00 C ATOM 181 NE1 TRP A 17 5.734 -4.760 0.428 1.00 0.00 N ATOM 182 CE2 TRP A 17 4.438 -4.869 0.892 1.00 0.00 C ATOM 183 CE3 TRP A 17 2.259 -4.309 0.017 1.00 0.00 C ATOM 184 CZ2 TRP A 17 3.863 -5.355 2.068 1.00 0.00 C ATOM 185 CZ3 TRP A 17 1.672 -4.797 1.191 1.00 0.00 C ATOM 186 CH2 TRP A 17 2.473 -5.318 2.219 1.00 0.00 C ATOM 0 H TRP A 17 4.657 -4.640 -4.939 1.00 0.00 H new ATOM 0 HA TRP A 17 2.675 -4.890 -2.703 1.00 0.00 H new ATOM 0 HB2 TRP A 17 5.017 -2.984 -3.085 1.00 0.00 H new ATOM 0 HB3 TRP A 17 3.550 -2.371 -2.348 1.00 0.00 H new ATOM 0 HD1 TRP A 17 6.674 -4.023 -1.416 1.00 0.00 H new ATOM 0 HE1 TRP A 17 6.557 -5.056 0.953 1.00 0.00 H new ATOM 0 HE3 TRP A 17 1.634 -3.906 -0.766 1.00 0.00 H new ATOM 0 HZ2 TRP A 17 4.486 -5.756 2.854 1.00 0.00 H new ATOM 0 HZ3 TRP A 17 0.598 -4.772 1.306 1.00 0.00 H new ATOM 0 HH2 TRP A 17 2.017 -5.690 3.125 1.00 0.00 H new ATOM 197 N GLU A 18 1.518 -4.263 -4.962 1.00 0.00 N ATOM 198 CA GLU A 18 0.553 -3.609 -5.894 1.00 0.00 C ATOM 199 C GLU A 18 -0.579 -3.014 -5.077 1.00 0.00 C ATOM 200 O GLU A 18 -0.502 -2.919 -3.870 1.00 0.00 O ATOM 201 CB GLU A 18 0.034 -4.732 -6.801 1.00 0.00 C ATOM 202 CG GLU A 18 -0.131 -4.225 -8.237 1.00 0.00 C ATOM 203 CD GLU A 18 1.195 -3.649 -8.744 1.00 0.00 C ATOM 204 OE1 GLU A 18 2.218 -3.975 -8.165 1.00 0.00 O ATOM 205 OE2 GLU A 18 1.163 -2.894 -9.701 1.00 0.00 O ATOM 0 H GLU A 18 1.447 -5.279 -4.905 1.00 0.00 H new ATOM 0 HA GLU A 18 1.003 -2.809 -6.482 1.00 0.00 H new ATOM 0 HB2 GLU A 18 0.728 -5.573 -6.783 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -0.921 -5.099 -6.426 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -0.454 -5.040 -8.884 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -0.907 -3.461 -8.275 1.00 0.00 H new ATOM 212 N MET A 19 -1.624 -2.614 -5.720 1.00 0.00 N ATOM 213 CA MET A 19 -2.767 -2.033 -4.972 1.00 0.00 C ATOM 214 C MET A 19 -4.003 -1.958 -5.855 1.00 0.00 C ATOM 215 O MET A 19 -3.923 -1.984 -7.067 1.00 0.00 O ATOM 216 CB MET A 19 -2.311 -0.643 -4.550 1.00 0.00 C ATOM 217 CG MET A 19 -2.055 0.220 -5.787 1.00 0.00 C ATOM 218 SD MET A 19 -1.949 1.959 -5.300 1.00 0.00 S ATOM 219 CE MET A 19 -0.161 2.144 -5.509 1.00 0.00 C ATOM 0 H MET A 19 -1.742 -2.662 -6.732 1.00 0.00 H new ATOM 0 HA MET A 19 -3.041 -2.642 -4.111 1.00 0.00 H new ATOM 0 HB2 MET A 19 -3.070 -0.177 -3.922 1.00 0.00 H new ATOM 0 HB3 MET A 19 -1.403 -0.715 -3.952 1.00 0.00 H new ATOM 0 HG2 MET A 19 -1.130 -0.089 -6.274 1.00 0.00 H new ATOM 0 HG3 MET A 19 -2.858 0.083 -6.511 1.00 0.00 H new ATOM 0 HE1 MET A 19 0.129 3.168 -5.274 1.00 0.00 H new ATOM 0 HE2 MET A 19 0.357 1.458 -4.839 1.00 0.00 H new ATOM 0 HE3 MET A 19 0.110 1.917 -6.540 1.00 0.00 H new ATOM 229 N ALA A 20 -5.149 -1.882 -5.248 1.00 0.00 N ATOM 230 CA ALA A 20 -6.403 -1.825 -6.035 1.00 0.00 C ATOM 231 C ALA A 20 -7.585 -1.564 -5.098 1.00 0.00 C ATOM 232 O ALA A 20 -7.428 -1.503 -3.895 1.00 0.00 O ATOM 233 CB ALA A 20 -6.499 -3.209 -6.676 1.00 0.00 C ATOM 0 H ALA A 20 -5.271 -1.857 -4.236 1.00 0.00 H new ATOM 0 HA ALA A 20 -6.415 -1.029 -6.780 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -7.402 -3.267 -7.284 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -5.626 -3.380 -7.306 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -6.538 -3.969 -5.896 1.00 0.00 H new ATOM 239 N LYS A 21 -8.763 -1.401 -5.630 1.00 0.00 N ATOM 240 CA LYS A 21 -9.938 -1.138 -4.751 1.00 0.00 C ATOM 241 C LYS A 21 -10.763 -2.418 -4.570 1.00 0.00 C ATOM 242 O LYS A 21 -11.033 -3.133 -5.515 1.00 0.00 O ATOM 243 CB LYS A 21 -10.755 -0.070 -5.481 1.00 0.00 C ATOM 244 CG LYS A 21 -11.124 -0.566 -6.882 1.00 0.00 C ATOM 245 CD LYS A 21 -12.645 -0.540 -7.047 1.00 0.00 C ATOM 246 CE LYS A 21 -12.996 -0.532 -8.536 1.00 0.00 C ATOM 247 NZ LYS A 21 -13.005 -1.967 -8.935 1.00 0.00 N ATOM 0 H LYS A 21 -8.964 -1.438 -6.629 1.00 0.00 H new ATOM 0 HA LYS A 21 -9.640 -0.809 -3.755 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -11.659 0.158 -4.916 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -10.182 0.854 -5.552 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -10.655 0.064 -7.638 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -10.748 -1.578 -7.032 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -13.089 -1.410 -6.562 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -13.059 0.343 -6.560 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -13.966 -0.067 -8.711 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -12.263 0.034 -9.112 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -13.238 -2.045 -9.946 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -12.066 -2.381 -8.763 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -13.717 -2.479 -8.375 1.00 0.00 H new ATOM 261 N THR A 22 -11.167 -2.714 -3.363 1.00 0.00 N ATOM 262 CA THR A 22 -11.973 -3.948 -3.131 1.00 0.00 C ATOM 263 C THR A 22 -13.463 -3.606 -3.119 1.00 0.00 C ATOM 264 O THR A 22 -14.258 -4.236 -2.451 1.00 0.00 O ATOM 265 CB THR A 22 -11.526 -4.471 -1.763 1.00 0.00 C ATOM 266 OG1 THR A 22 -10.140 -4.775 -1.806 1.00 0.00 O ATOM 267 CG2 THR A 22 -12.313 -5.733 -1.408 1.00 0.00 C ATOM 0 H THR A 22 -10.975 -2.157 -2.531 1.00 0.00 H new ATOM 0 HA THR A 22 -11.823 -4.692 -3.913 1.00 0.00 H new ATOM 0 HB THR A 22 -11.712 -3.708 -1.007 1.00 0.00 H new ATOM 0 HG1 THR A 22 -9.707 -4.232 -2.498 1.00 0.00 H new ATOM 0 HG21 THR A 22 -11.991 -6.101 -0.434 1.00 0.00 H new ATOM 0 HG22 THR A 22 -13.377 -5.501 -1.374 1.00 0.00 H new ATOM 0 HG23 THR A 22 -12.133 -6.499 -2.163 1.00 0.00 H new ATOM 275 N SER A 23 -13.842 -2.606 -3.863 1.00 0.00 N ATOM 276 CA SER A 23 -15.281 -2.194 -3.922 1.00 0.00 C ATOM 277 C SER A 23 -15.426 -0.922 -4.762 1.00 0.00 C ATOM 278 O SER A 23 -15.768 -0.971 -5.927 1.00 0.00 O ATOM 279 CB SER A 23 -15.700 -1.919 -2.471 1.00 0.00 C ATOM 280 OG SER A 23 -16.863 -1.105 -2.461 1.00 0.00 O ATOM 0 H SER A 23 -13.213 -2.048 -4.441 1.00 0.00 H new ATOM 0 HA SER A 23 -15.902 -2.964 -4.379 1.00 0.00 H new ATOM 0 HB2 SER A 23 -15.896 -2.858 -1.953 1.00 0.00 H new ATOM 0 HB3 SER A 23 -14.891 -1.423 -1.935 1.00 0.00 H new ATOM 0 HG SER A 23 -17.132 -0.930 -1.535 1.00 0.00 H new ATOM 286 N SER A 24 -15.163 0.217 -4.180 1.00 0.00 N ATOM 287 CA SER A 24 -15.279 1.492 -4.943 1.00 0.00 C ATOM 288 C SER A 24 -13.930 2.215 -4.958 1.00 0.00 C ATOM 289 O SER A 24 -13.345 2.437 -6.000 1.00 0.00 O ATOM 290 CB SER A 24 -16.322 2.315 -4.185 1.00 0.00 C ATOM 291 OG SER A 24 -17.507 2.410 -4.961 1.00 0.00 O ATOM 0 H SER A 24 -14.872 0.319 -3.208 1.00 0.00 H new ATOM 0 HA SER A 24 -15.568 1.331 -5.982 1.00 0.00 H new ATOM 0 HB2 SER A 24 -16.540 1.849 -3.224 1.00 0.00 H new ATOM 0 HB3 SER A 24 -15.932 3.311 -3.975 1.00 0.00 H new ATOM 0 HG SER A 24 -18.176 2.936 -4.474 1.00 0.00 H new ATOM 297 N GLY A 25 -13.429 2.577 -3.808 1.00 0.00 N ATOM 298 CA GLY A 25 -12.115 3.277 -3.757 1.00 0.00 C ATOM 299 C GLY A 25 -11.297 2.753 -2.575 1.00 0.00 C ATOM 300 O GLY A 25 -10.367 3.392 -2.127 1.00 0.00 O ATOM 0 H GLY A 25 -13.873 2.418 -2.903 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -11.571 3.117 -4.688 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -12.268 4.352 -3.658 1.00 0.00 H new ATOM 304 N GLN A 26 -11.627 1.592 -2.071 1.00 0.00 N ATOM 305 CA GLN A 26 -10.850 1.033 -0.928 1.00 0.00 C ATOM 306 C GLN A 26 -9.455 0.646 -1.417 1.00 0.00 C ATOM 307 O GLN A 26 -9.131 -0.517 -1.553 1.00 0.00 O ATOM 308 CB GLN A 26 -11.626 -0.205 -0.479 1.00 0.00 C ATOM 309 CG GLN A 26 -13.037 0.204 -0.054 1.00 0.00 C ATOM 310 CD GLN A 26 -13.327 -0.342 1.346 1.00 0.00 C ATOM 311 OE1 GLN A 26 -13.693 0.399 2.236 1.00 0.00 O ATOM 312 NE2 GLN A 26 -13.179 -1.618 1.578 1.00 0.00 N ATOM 0 H GLN A 26 -12.397 1.010 -2.400 1.00 0.00 H new ATOM 0 HA GLN A 26 -10.730 1.743 -0.110 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -11.675 -0.931 -1.291 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -11.111 -0.689 0.351 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -13.129 1.290 -0.059 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -13.768 -0.181 -0.765 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -12.872 -2.240 0.830 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -13.371 -1.993 2.507 1.00 0.00 H new ATOM 321 N ARG A 27 -8.638 1.617 -1.709 1.00 0.00 N ATOM 322 CA ARG A 27 -7.275 1.319 -2.220 1.00 0.00 C ATOM 323 C ARG A 27 -6.508 0.418 -1.257 1.00 0.00 C ATOM 324 O ARG A 27 -5.852 0.881 -0.345 1.00 0.00 O ATOM 325 CB ARG A 27 -6.577 2.672 -2.332 1.00 0.00 C ATOM 326 CG ARG A 27 -5.997 2.821 -3.735 1.00 0.00 C ATOM 327 CD ARG A 27 -4.759 3.715 -3.678 1.00 0.00 C ATOM 328 NE ARG A 27 -5.140 4.947 -4.430 1.00 0.00 N ATOM 329 CZ ARG A 27 -4.224 5.774 -4.878 1.00 0.00 C ATOM 330 NH1 ARG A 27 -2.949 5.543 -4.677 1.00 0.00 N ATOM 331 NH2 ARG A 27 -4.588 6.843 -5.533 1.00 0.00 N ATOM 0 H ARG A 27 -8.858 2.609 -1.615 1.00 0.00 H new ATOM 0 HA ARG A 27 -7.320 0.794 -3.174 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -7.283 3.477 -2.130 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -5.785 2.749 -1.588 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -5.735 1.843 -4.138 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -6.741 3.253 -4.404 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -4.487 3.949 -2.649 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -3.897 3.226 -4.132 1.00 0.00 H new ATOM 0 HE ARG A 27 -6.126 5.149 -4.598 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -2.656 4.710 -4.166 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -2.250 6.196 -5.032 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -5.578 7.031 -5.693 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -3.883 7.491 -5.884 1.00 0.00 H new ATOM 345 N TYR A 28 -6.552 -0.864 -1.473 1.00 0.00 N ATOM 346 CA TYR A 28 -5.789 -1.781 -0.591 1.00 0.00 C ATOM 347 C TYR A 28 -4.527 -2.221 -1.332 1.00 0.00 C ATOM 348 O TYR A 28 -4.578 -2.598 -2.488 1.00 0.00 O ATOM 349 CB TYR A 28 -6.737 -2.949 -0.277 1.00 0.00 C ATOM 350 CG TYR A 28 -6.836 -3.922 -1.432 1.00 0.00 C ATOM 351 CD1 TYR A 28 -7.778 -3.720 -2.445 1.00 0.00 C ATOM 352 CD2 TYR A 28 -6.012 -5.049 -1.461 1.00 0.00 C ATOM 353 CE1 TYR A 28 -7.890 -4.643 -3.492 1.00 0.00 C ATOM 354 CE2 TYR A 28 -6.131 -5.975 -2.502 1.00 0.00 C ATOM 355 CZ TYR A 28 -7.068 -5.773 -3.519 1.00 0.00 C ATOM 356 OH TYR A 28 -7.185 -6.688 -4.545 1.00 0.00 O ATOM 0 H TYR A 28 -7.081 -1.314 -2.220 1.00 0.00 H new ATOM 0 HA TYR A 28 -5.463 -1.322 0.343 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -6.384 -3.474 0.611 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -7.728 -2.560 -0.044 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -8.420 -2.852 -2.420 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -5.283 -5.205 -0.680 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -8.612 -4.482 -4.279 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -5.497 -6.849 -2.520 1.00 0.00 H new ATOM 0 HH TYR A 28 -7.483 -6.230 -5.359 1.00 0.00 H new ATOM 366 N PHE A 29 -3.396 -2.135 -0.699 1.00 0.00 N ATOM 367 CA PHE A 29 -2.138 -2.505 -1.399 1.00 0.00 C ATOM 368 C PHE A 29 -1.900 -4.009 -1.377 1.00 0.00 C ATOM 369 O PHE A 29 -1.756 -4.625 -0.340 1.00 0.00 O ATOM 370 CB PHE A 29 -1.041 -1.751 -0.657 1.00 0.00 C ATOM 371 CG PHE A 29 -1.198 -0.279 -0.950 1.00 0.00 C ATOM 372 CD1 PHE A 29 -2.076 0.494 -0.185 1.00 0.00 C ATOM 373 CD2 PHE A 29 -0.477 0.309 -1.994 1.00 0.00 C ATOM 374 CE1 PHE A 29 -2.232 1.856 -0.460 1.00 0.00 C ATOM 375 CE2 PHE A 29 -0.631 1.672 -2.270 1.00 0.00 C ATOM 376 CZ PHE A 29 -1.509 2.446 -1.502 1.00 0.00 C ATOM 0 H PHE A 29 -3.286 -1.827 0.267 1.00 0.00 H new ATOM 0 HA PHE A 29 -2.170 -2.240 -2.456 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -1.112 -1.935 0.415 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -0.058 -2.099 -0.976 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -2.635 0.039 0.619 1.00 0.00 H new ATOM 0 HD2 PHE A 29 0.199 -0.289 -2.587 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -2.911 2.452 0.132 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -0.073 2.127 -3.075 1.00 0.00 H new ATOM 0 HZ PHE A 29 -1.628 3.498 -1.714 1.00 0.00 H new ATOM 386 N LYS A 30 -1.845 -4.591 -2.539 1.00 0.00 N ATOM 387 CA LYS A 30 -1.604 -6.047 -2.654 1.00 0.00 C ATOM 388 C LYS A 30 -0.129 -6.336 -2.432 1.00 0.00 C ATOM 389 O LYS A 30 0.737 -5.657 -2.948 1.00 0.00 O ATOM 390 CB LYS A 30 -1.995 -6.378 -4.085 1.00 0.00 C ATOM 391 CG LYS A 30 -3.487 -6.170 -4.260 1.00 0.00 C ATOM 392 CD LYS A 30 -4.134 -7.458 -4.778 1.00 0.00 C ATOM 393 CE LYS A 30 -4.929 -7.153 -6.048 1.00 0.00 C ATOM 394 NZ LYS A 30 -5.954 -8.233 -6.126 1.00 0.00 N ATOM 0 H LYS A 30 -1.960 -4.107 -3.429 1.00 0.00 H new ATOM 0 HA LYS A 30 -2.164 -6.632 -1.924 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -1.444 -5.744 -4.780 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -1.731 -7.410 -4.317 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -3.937 -5.883 -3.310 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -3.670 -5.354 -4.959 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -3.368 -8.205 -4.986 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -4.791 -7.879 -4.017 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -5.395 -6.169 -5.996 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -4.285 -7.155 -6.927 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -6.234 -8.375 -7.118 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -5.557 -9.117 -5.748 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -6.788 -7.961 -5.567 1.00 0.00 H new ATOM 408 N ASN A 31 0.159 -7.336 -1.669 1.00 0.00 N ATOM 409 CA ASN A 31 1.579 -7.677 -1.398 1.00 0.00 C ATOM 410 C ASN A 31 1.953 -8.988 -2.079 1.00 0.00 C ATOM 411 O ASN A 31 1.557 -10.051 -1.641 1.00 0.00 O ATOM 412 CB ASN A 31 1.660 -7.839 0.118 1.00 0.00 C ATOM 413 CG ASN A 31 3.119 -7.740 0.564 1.00 0.00 C ATOM 414 OD1 ASN A 31 3.972 -7.325 -0.196 1.00 0.00 O ATOM 415 ND2 ASN A 31 3.447 -8.106 1.773 1.00 0.00 N ATOM 0 H ASN A 31 -0.527 -7.939 -1.216 1.00 0.00 H new ATOM 0 HA ASN A 31 2.260 -6.914 -1.775 1.00 0.00 H new ATOM 0 HB2 ASN A 31 1.065 -7.069 0.609 1.00 0.00 H new ATOM 0 HB3 ASN A 31 1.242 -8.801 0.414 1.00 0.00 H new ATOM 0 HD21 ASN A 31 4.418 -8.044 2.079 1.00 0.00 H new ATOM 0 HD22 ASN A 31 2.732 -8.454 2.412 1.00 0.00 H new ATOM 422 N HIS A 32 2.736 -8.939 -3.125 1.00 0.00 N ATOM 423 CA HIS A 32 3.139 -10.214 -3.774 1.00 0.00 C ATOM 424 C HIS A 32 4.399 -10.749 -3.081 1.00 0.00 C ATOM 425 O HIS A 32 4.983 -11.728 -3.500 1.00 0.00 O ATOM 426 CB HIS A 32 3.413 -9.867 -5.239 1.00 0.00 C ATOM 427 CG HIS A 32 2.195 -9.214 -5.832 1.00 0.00 C ATOM 428 ND1 HIS A 32 1.122 -9.948 -6.315 1.00 0.00 N ATOM 429 CD2 HIS A 32 1.856 -7.896 -6.012 1.00 0.00 C ATOM 430 CE1 HIS A 32 0.198 -9.076 -6.755 1.00 0.00 C ATOM 431 NE2 HIS A 32 0.595 -7.811 -6.595 1.00 0.00 N ATOM 0 H HIS A 32 3.106 -8.088 -3.549 1.00 0.00 H new ATOM 0 HA HIS A 32 2.374 -10.987 -3.702 1.00 0.00 H new ATOM 0 HB2 HIS A 32 4.270 -9.198 -5.312 1.00 0.00 H new ATOM 0 HB3 HIS A 32 3.664 -10.769 -5.797 1.00 0.00 H new ATOM 0 HD1 HIS A 32 1.047 -10.965 -6.333 1.00 0.00 H new ATOM 0 HD2 HIS A 32 2.474 -7.053 -5.742 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -0.750 -9.364 -7.185 1.00 0.00 H new ATOM 439 N ILE A 33 4.811 -10.118 -2.001 1.00 0.00 N ATOM 440 CA ILE A 33 6.009 -10.595 -1.263 1.00 0.00 C ATOM 441 C ILE A 33 5.648 -11.883 -0.550 1.00 0.00 C ATOM 442 O ILE A 33 6.306 -12.897 -0.680 1.00 0.00 O ATOM 443 CB ILE A 33 6.313 -9.491 -0.244 1.00 0.00 C ATOM 444 CG1 ILE A 33 6.620 -8.175 -0.967 1.00 0.00 C ATOM 445 CG2 ILE A 33 7.522 -9.896 0.600 1.00 0.00 C ATOM 446 CD1 ILE A 33 7.726 -8.416 -1.998 1.00 0.00 C ATOM 0 H ILE A 33 4.361 -9.292 -1.606 1.00 0.00 H new ATOM 0 HA ILE A 33 6.865 -10.789 -1.909 1.00 0.00 H new ATOM 0 HB ILE A 33 5.443 -9.352 0.398 1.00 0.00 H new ATOM 0 HG12 ILE A 33 5.723 -7.798 -1.459 1.00 0.00 H new ATOM 0 HG13 ILE A 33 6.933 -7.416 -0.250 1.00 0.00 H new ATOM 0 HG21 ILE A 33 7.739 -9.111 1.325 1.00 0.00 H new ATOM 0 HG22 ILE A 33 7.304 -10.826 1.126 1.00 0.00 H new ATOM 0 HG23 ILE A 33 8.386 -10.040 -0.048 1.00 0.00 H new ATOM 0 HD11 ILE A 33 7.950 -7.484 -2.516 1.00 0.00 H new ATOM 0 HD12 ILE A 33 8.623 -8.774 -1.493 1.00 0.00 H new ATOM 0 HD13 ILE A 33 7.394 -9.162 -2.720 1.00 0.00 H new ATOM 458 N ASP A 34 4.581 -11.847 0.187 1.00 0.00 N ATOM 459 CA ASP A 34 4.130 -13.062 0.900 1.00 0.00 C ATOM 460 C ASP A 34 2.698 -13.397 0.470 1.00 0.00 C ATOM 461 O ASP A 34 1.971 -14.081 1.162 1.00 0.00 O ATOM 462 CB ASP A 34 4.183 -12.703 2.386 1.00 0.00 C ATOM 463 CG ASP A 34 5.615 -12.873 2.901 1.00 0.00 C ATOM 464 OD1 ASP A 34 6.135 -13.971 2.796 1.00 0.00 O ATOM 465 OD2 ASP A 34 6.165 -11.901 3.391 1.00 0.00 O ATOM 0 H ASP A 34 3.998 -11.021 0.326 1.00 0.00 H new ATOM 0 HA ASP A 34 4.749 -13.933 0.683 1.00 0.00 H new ATOM 0 HB2 ASP A 34 3.851 -11.676 2.535 1.00 0.00 H new ATOM 0 HB3 ASP A 34 3.504 -13.342 2.950 1.00 0.00 H new ATOM 470 N GLN A 35 2.291 -12.908 -0.676 1.00 0.00 N ATOM 471 CA GLN A 35 0.911 -13.177 -1.175 1.00 0.00 C ATOM 472 C GLN A 35 -0.133 -12.714 -0.152 1.00 0.00 C ATOM 473 O GLN A 35 -0.607 -13.489 0.655 1.00 0.00 O ATOM 474 CB GLN A 35 0.840 -14.692 -1.370 1.00 0.00 C ATOM 475 CG GLN A 35 1.974 -15.142 -2.295 1.00 0.00 C ATOM 476 CD GLN A 35 1.917 -16.661 -2.470 1.00 0.00 C ATOM 477 OE1 GLN A 35 1.974 -17.159 -3.576 1.00 0.00 O ATOM 478 NE2 GLN A 35 1.806 -17.424 -1.417 1.00 0.00 N ATOM 0 H GLN A 35 2.863 -12.329 -1.291 1.00 0.00 H new ATOM 0 HA GLN A 35 0.702 -12.639 -2.100 1.00 0.00 H new ATOM 0 HB2 GLN A 35 0.919 -15.197 -0.407 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -0.124 -14.970 -1.797 1.00 0.00 H new ATOM 0 HG2 GLN A 35 1.885 -14.650 -3.264 1.00 0.00 H new ATOM 0 HG3 GLN A 35 2.937 -14.849 -1.876 1.00 0.00 H new ATOM 0 HE21 GLN A 35 1.758 -17.007 -0.488 1.00 0.00 H new ATOM 0 HE22 GLN A 35 1.767 -18.438 -1.524 1.00 0.00 H new ATOM 487 N THR A 36 -0.499 -11.458 -0.183 1.00 0.00 N ATOM 488 CA THR A 36 -1.517 -10.951 0.790 1.00 0.00 C ATOM 489 C THR A 36 -1.997 -9.551 0.387 1.00 0.00 C ATOM 490 O THR A 36 -1.493 -8.952 -0.540 1.00 0.00 O ATOM 491 CB THR A 36 -0.802 -10.895 2.146 1.00 0.00 C ATOM 492 OG1 THR A 36 0.600 -10.756 1.949 1.00 0.00 O ATOM 493 CG2 THR A 36 -1.085 -12.178 2.930 1.00 0.00 C ATOM 0 H THR A 36 -0.139 -10.763 -0.837 1.00 0.00 H new ATOM 0 HA THR A 36 -2.396 -11.595 0.820 1.00 0.00 H new ATOM 0 HB THR A 36 -1.171 -10.037 2.709 1.00 0.00 H new ATOM 0 HG1 THR A 36 1.050 -10.719 2.819 1.00 0.00 H new ATOM 0 HG21 THR A 36 -0.576 -12.136 3.893 1.00 0.00 H new ATOM 0 HG22 THR A 36 -2.159 -12.277 3.091 1.00 0.00 H new ATOM 0 HG23 THR A 36 -0.722 -13.037 2.365 1.00 0.00 H new ATOM 501 N THR A 37 -2.972 -9.031 1.084 1.00 0.00 N ATOM 502 CA THR A 37 -3.499 -7.670 0.759 1.00 0.00 C ATOM 503 C THR A 37 -3.560 -6.829 2.041 1.00 0.00 C ATOM 504 O THR A 37 -3.838 -7.339 3.108 1.00 0.00 O ATOM 505 CB THR A 37 -4.902 -7.921 0.195 1.00 0.00 C ATOM 506 OG1 THR A 37 -5.715 -8.517 1.196 1.00 0.00 O ATOM 507 CG2 THR A 37 -4.802 -8.858 -1.008 1.00 0.00 C ATOM 0 H THR A 37 -3.430 -9.492 1.870 1.00 0.00 H new ATOM 0 HA THR A 37 -2.875 -7.126 0.050 1.00 0.00 H new ATOM 0 HB THR A 37 -5.346 -6.975 -0.115 1.00 0.00 H new ATOM 0 HG1 THR A 37 -6.456 -8.998 0.772 1.00 0.00 H new ATOM 0 HG21 THR A 37 -5.798 -9.039 -1.412 1.00 0.00 H new ATOM 0 HG22 THR A 37 -4.177 -8.400 -1.775 1.00 0.00 H new ATOM 0 HG23 THR A 37 -4.359 -9.804 -0.696 1.00 0.00 H new ATOM 515 N THR A 38 -3.286 -5.551 1.960 1.00 0.00 N ATOM 516 CA THR A 38 -3.318 -4.716 3.201 1.00 0.00 C ATOM 517 C THR A 38 -3.871 -3.310 2.930 1.00 0.00 C ATOM 518 O THR A 38 -4.057 -2.901 1.799 1.00 0.00 O ATOM 519 CB THR A 38 -1.852 -4.636 3.656 1.00 0.00 C ATOM 520 OG1 THR A 38 -1.801 -4.120 4.978 1.00 0.00 O ATOM 521 CG2 THR A 38 -1.051 -3.719 2.719 1.00 0.00 C ATOM 0 H THR A 38 -3.045 -5.055 1.102 1.00 0.00 H new ATOM 0 HA THR A 38 -3.972 -5.152 3.956 1.00 0.00 H new ATOM 0 HB THR A 38 -1.416 -5.635 3.628 1.00 0.00 H new ATOM 0 HG1 THR A 38 -0.868 -4.069 5.273 1.00 0.00 H new ATOM 0 HG21 THR A 38 -0.015 -3.672 3.054 1.00 0.00 H new ATOM 0 HG22 THR A 38 -1.087 -4.115 1.704 1.00 0.00 H new ATOM 0 HG23 THR A 38 -1.482 -2.718 2.733 1.00 0.00 H new ATOM 529 N TRP A 39 -4.105 -2.564 3.977 1.00 0.00 N ATOM 530 CA TRP A 39 -4.614 -1.180 3.824 1.00 0.00 C ATOM 531 C TRP A 39 -3.456 -0.191 4.001 1.00 0.00 C ATOM 532 O TRP A 39 -2.307 -0.580 4.060 1.00 0.00 O ATOM 533 CB TRP A 39 -5.641 -1.006 4.945 1.00 0.00 C ATOM 534 CG TRP A 39 -6.739 -2.009 4.786 1.00 0.00 C ATOM 535 CD1 TRP A 39 -6.982 -3.038 5.633 1.00 0.00 C ATOM 536 CD2 TRP A 39 -7.748 -2.096 3.737 1.00 0.00 C ATOM 537 NE1 TRP A 39 -8.076 -3.748 5.170 1.00 0.00 N ATOM 538 CE2 TRP A 39 -8.581 -3.207 4.005 1.00 0.00 C ATOM 539 CE3 TRP A 39 -8.017 -1.327 2.591 1.00 0.00 C ATOM 540 CZ2 TRP A 39 -9.643 -3.543 3.167 1.00 0.00 C ATOM 541 CZ3 TRP A 39 -9.085 -1.663 1.745 1.00 0.00 C ATOM 542 CH2 TRP A 39 -9.897 -2.770 2.034 1.00 0.00 C ATOM 0 H TRP A 39 -3.962 -2.863 4.941 1.00 0.00 H new ATOM 0 HA TRP A 39 -5.055 -1.000 2.843 1.00 0.00 H new ATOM 0 HB2 TRP A 39 -5.159 -1.131 5.915 1.00 0.00 H new ATOM 0 HB3 TRP A 39 -6.052 0.003 4.921 1.00 0.00 H new ATOM 0 HD1 TRP A 39 -6.415 -3.267 6.523 1.00 0.00 H new ATOM 0 HE1 TRP A 39 -8.462 -4.571 5.633 1.00 0.00 H new ATOM 0 HE3 TRP A 39 -7.398 -0.473 2.360 1.00 0.00 H new ATOM 0 HZ2 TRP A 39 -10.265 -4.396 3.393 1.00 0.00 H new ATOM 0 HZ3 TRP A 39 -9.283 -1.066 0.867 1.00 0.00 H new ATOM 0 HH2 TRP A 39 -10.718 -3.023 1.380 1.00 0.00 H new ATOM 553 N GLN A 40 -3.747 1.079 4.094 1.00 0.00 N ATOM 554 CA GLN A 40 -2.656 2.086 4.274 1.00 0.00 C ATOM 555 C GLN A 40 -1.613 1.948 3.160 1.00 0.00 C ATOM 556 O GLN A 40 -1.644 1.020 2.380 1.00 0.00 O ATOM 557 CB GLN A 40 -2.035 1.765 5.635 1.00 0.00 C ATOM 558 CG GLN A 40 -3.124 1.778 6.708 1.00 0.00 C ATOM 559 CD GLN A 40 -2.592 2.464 7.968 1.00 0.00 C ATOM 560 OE1 GLN A 40 -2.607 3.676 8.067 1.00 0.00 O ATOM 561 NE2 GLN A 40 -2.117 1.736 8.942 1.00 0.00 N ATOM 0 H GLN A 40 -4.691 1.464 4.053 1.00 0.00 H new ATOM 0 HA GLN A 40 -3.031 3.108 4.230 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -1.551 0.789 5.605 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -1.263 2.496 5.876 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -4.005 2.303 6.340 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -3.434 0.759 6.939 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -2.104 0.719 8.859 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -1.759 2.184 9.786 1.00 0.00 H new ATOM 570 N ASP A 41 -0.691 2.870 3.078 1.00 0.00 N ATOM 571 CA ASP A 41 0.349 2.794 2.010 1.00 0.00 C ATOM 572 C ASP A 41 1.546 1.950 2.476 1.00 0.00 C ATOM 573 O ASP A 41 1.896 1.968 3.640 1.00 0.00 O ATOM 574 CB ASP A 41 0.774 4.244 1.777 1.00 0.00 C ATOM 575 CG ASP A 41 1.220 4.424 0.326 1.00 0.00 C ATOM 576 OD1 ASP A 41 0.486 4.008 -0.556 1.00 0.00 O ATOM 577 OD2 ASP A 41 2.289 4.974 0.118 1.00 0.00 O ATOM 0 H ASP A 41 -0.613 3.672 3.704 1.00 0.00 H new ATOM 0 HA ASP A 41 -0.028 2.322 1.103 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -0.055 4.916 1.999 1.00 0.00 H new ATOM 0 HB3 ASP A 41 1.587 4.508 2.453 1.00 0.00 H new ATOM 582 N PRO A 42 2.138 1.233 1.548 1.00 0.00 N ATOM 583 CA PRO A 42 3.308 0.379 1.875 1.00 0.00 C ATOM 584 C PRO A 42 4.533 1.242 2.190 1.00 0.00 C ATOM 585 O PRO A 42 5.467 0.800 2.829 1.00 0.00 O ATOM 586 CB PRO A 42 3.530 -0.434 0.603 1.00 0.00 C ATOM 587 CG PRO A 42 2.936 0.397 -0.487 1.00 0.00 C ATOM 588 CD PRO A 42 1.784 1.148 0.123 1.00 0.00 C ATOM 0 HA PRO A 42 3.145 -0.247 2.752 1.00 0.00 H new ATOM 0 HB2 PRO A 42 4.591 -0.616 0.429 1.00 0.00 H new ATOM 0 HB3 PRO A 42 3.046 -1.409 0.666 1.00 0.00 H new ATOM 0 HG2 PRO A 42 3.675 1.086 -0.895 1.00 0.00 H new ATOM 0 HG3 PRO A 42 2.596 -0.230 -1.311 1.00 0.00 H new ATOM 0 HD2 PRO A 42 1.671 2.137 -0.321 1.00 0.00 H new ATOM 0 HD3 PRO A 42 0.841 0.622 -0.024 1.00 0.00 H new ATOM 596 N ARG A 43 4.536 2.470 1.749 1.00 0.00 N ATOM 597 CA ARG A 43 5.701 3.358 2.025 1.00 0.00 C ATOM 598 C ARG A 43 5.248 4.601 2.795 1.00 0.00 C ATOM 599 O ARG A 43 5.719 4.877 3.881 1.00 0.00 O ATOM 600 CB ARG A 43 6.242 3.745 0.649 1.00 0.00 C ATOM 601 CG ARG A 43 7.711 3.331 0.544 1.00 0.00 C ATOM 602 CD ARG A 43 8.189 3.505 -0.898 1.00 0.00 C ATOM 603 NE ARG A 43 9.680 3.518 -0.807 1.00 0.00 N ATOM 604 CZ ARG A 43 10.411 4.015 -1.778 1.00 0.00 C ATOM 605 NH1 ARG A 43 9.855 4.515 -2.855 1.00 0.00 N ATOM 606 NH2 ARG A 43 11.711 4.012 -1.669 1.00 0.00 N ATOM 0 H ARG A 43 3.783 2.897 1.210 1.00 0.00 H new ATOM 0 HA ARG A 43 6.459 2.866 2.635 1.00 0.00 H new ATOM 0 HB2 ARG A 43 5.659 3.258 -0.133 1.00 0.00 H new ATOM 0 HB3 ARG A 43 6.144 4.820 0.497 1.00 0.00 H new ATOM 0 HG2 ARG A 43 8.319 3.937 1.215 1.00 0.00 H new ATOM 0 HG3 ARG A 43 7.830 2.293 0.855 1.00 0.00 H new ATOM 0 HD2 ARG A 43 7.839 2.690 -1.532 1.00 0.00 H new ATOM 0 HD3 ARG A 43 7.811 4.431 -1.331 1.00 0.00 H new ATOM 0 HE ARG A 43 10.137 3.135 0.021 1.00 0.00 H new ATOM 0 HH11 ARG A 43 8.839 4.522 -2.948 1.00 0.00 H new ATOM 0 HH12 ARG A 43 10.438 4.897 -3.600 1.00 0.00 H new ATOM 0 HH21 ARG A 43 12.152 3.626 -0.834 1.00 0.00 H new ATOM 0 HH22 ARG A 43 12.287 4.396 -2.418 1.00 0.00 H new ATOM 620 N LYS A 44 4.337 5.355 2.241 1.00 0.00 N ATOM 621 CA LYS A 44 3.857 6.579 2.945 1.00 0.00 C ATOM 622 C LYS A 44 3.342 6.219 4.340 1.00 0.00 C ATOM 623 O LYS A 44 3.309 7.042 5.232 1.00 0.00 O ATOM 624 CB LYS A 44 2.719 7.116 2.076 1.00 0.00 C ATOM 625 CG LYS A 44 2.140 8.378 2.716 1.00 0.00 C ATOM 626 CD LYS A 44 2.936 9.599 2.250 1.00 0.00 C ATOM 627 CE LYS A 44 3.904 10.028 3.355 1.00 0.00 C ATOM 628 NZ LYS A 44 3.108 10.940 4.225 1.00 0.00 N ATOM 0 H LYS A 44 3.905 5.177 1.334 1.00 0.00 H new ATOM 0 HA LYS A 44 4.650 7.315 3.079 1.00 0.00 H new ATOM 0 HB2 LYS A 44 3.086 7.339 1.074 1.00 0.00 H new ATOM 0 HB3 LYS A 44 1.941 6.360 1.969 1.00 0.00 H new ATOM 0 HG2 LYS A 44 1.091 8.489 2.442 1.00 0.00 H new ATOM 0 HG3 LYS A 44 2.179 8.298 3.802 1.00 0.00 H new ATOM 0 HD2 LYS A 44 3.488 9.361 1.340 1.00 0.00 H new ATOM 0 HD3 LYS A 44 2.258 10.417 2.007 1.00 0.00 H new ATOM 0 HE2 LYS A 44 4.272 9.168 3.915 1.00 0.00 H new ATOM 0 HE3 LYS A 44 4.776 10.536 2.942 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 3.702 11.278 5.009 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 2.777 11.752 3.666 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 2.289 10.427 4.608 1.00 0.00 H new ATOM 642 N ALA A 45 2.941 4.992 4.535 1.00 0.00 N ATOM 643 CA ALA A 45 2.429 4.580 5.874 1.00 0.00 C ATOM 644 C ALA A 45 3.127 3.298 6.335 1.00 0.00 C ATOM 645 O ALA A 45 2.502 2.273 6.525 1.00 0.00 O ATOM 646 CB ALA A 45 0.933 4.332 5.667 1.00 0.00 C ATOM 0 H ALA A 45 2.946 4.258 3.827 1.00 0.00 H new ATOM 0 HA ALA A 45 2.615 5.335 6.638 1.00 0.00 H new ATOM 0 HB1 ALA A 45 0.481 4.024 6.610 1.00 0.00 H new ATOM 0 HB2 ALA A 45 0.457 5.249 5.319 1.00 0.00 H new ATOM 0 HB3 ALA A 45 0.794 3.547 4.924 1.00 0.00 H new ATOM 772 N PRO P 54 -9.563 -7.019 4.682 1.00 0.00 N ATOM 773 CA PRO P 54 -8.972 -6.891 3.324 1.00 0.00 C ATOM 774 C PRO P 54 -9.584 -7.918 2.361 1.00 0.00 C ATOM 775 O PRO P 54 -10.299 -8.808 2.777 1.00 0.00 O ATOM 776 CB PRO P 54 -7.487 -7.168 3.551 1.00 0.00 C ATOM 777 CG PRO P 54 -7.442 -7.992 4.797 1.00 0.00 C ATOM 778 CD PRO P 54 -8.586 -7.527 5.657 1.00 0.00 C ATOM 0 HA PRO P 54 -9.155 -5.916 2.871 1.00 0.00 H new ATOM 0 HB2 PRO P 54 -7.050 -7.702 2.707 1.00 0.00 H new ATOM 0 HB3 PRO P 54 -6.925 -6.242 3.668 1.00 0.00 H new ATOM 0 HG2 PRO P 54 -7.537 -9.053 4.565 1.00 0.00 H new ATOM 0 HG3 PRO P 54 -6.491 -7.863 5.313 1.00 0.00 H new ATOM 0 HD2 PRO P 54 -8.999 -8.342 6.251 1.00 0.00 H new ATOM 0 HD3 PRO P 54 -8.274 -6.750 6.355 1.00 0.00 H new ATOM 786 N PRO P 55 -9.283 -7.755 1.094 1.00 0.00 N ATOM 787 CA PRO P 55 -9.815 -8.677 0.058 1.00 0.00 C ATOM 788 C PRO P 55 -9.118 -10.044 0.130 1.00 0.00 C ATOM 789 O PRO P 55 -8.165 -10.212 0.865 1.00 0.00 O ATOM 790 CB PRO P 55 -9.498 -7.963 -1.254 1.00 0.00 C ATOM 791 CG PRO P 55 -8.341 -7.070 -0.947 1.00 0.00 C ATOM 792 CD PRO P 55 -8.428 -6.710 0.512 1.00 0.00 C ATOM 0 HA PRO P 55 -10.878 -8.884 0.178 1.00 0.00 H new ATOM 0 HB2 PRO P 55 -9.247 -8.676 -2.039 1.00 0.00 H new ATOM 0 HB3 PRO P 55 -10.355 -7.389 -1.607 1.00 0.00 H new ATOM 0 HG2 PRO P 55 -7.399 -7.574 -1.163 1.00 0.00 H new ATOM 0 HG3 PRO P 55 -8.372 -6.174 -1.566 1.00 0.00 H new ATOM 0 HD2 PRO P 55 -7.443 -6.697 0.978 1.00 0.00 H new ATOM 0 HD3 PRO P 55 -8.860 -5.719 0.652 1.00 0.00 H new ATOM 800 N PRO P 56 -9.626 -10.986 -0.635 1.00 0.00 N ATOM 801 CA PRO P 56 -9.047 -12.352 -0.647 1.00 0.00 C ATOM 802 C PRO P 56 -7.766 -12.417 -1.492 1.00 0.00 C ATOM 803 O PRO P 56 -7.211 -13.478 -1.695 1.00 0.00 O ATOM 804 CB PRO P 56 -10.145 -13.198 -1.282 1.00 0.00 C ATOM 805 CG PRO P 56 -10.943 -12.250 -2.123 1.00 0.00 C ATOM 806 CD PRO P 56 -10.776 -10.867 -1.546 1.00 0.00 C ATOM 0 HA PRO P 56 -8.760 -12.688 0.349 1.00 0.00 H new ATOM 0 HB2 PRO P 56 -9.722 -14.000 -1.888 1.00 0.00 H new ATOM 0 HB3 PRO P 56 -10.768 -13.668 -0.521 1.00 0.00 H new ATOM 0 HG2 PRO P 56 -10.600 -12.276 -3.157 1.00 0.00 H new ATOM 0 HG3 PRO P 56 -11.995 -12.537 -2.128 1.00 0.00 H new ATOM 0 HD2 PRO P 56 -10.589 -10.130 -2.327 1.00 0.00 H new ATOM 0 HD3 PRO P 56 -11.672 -10.547 -1.015 1.00 0.00 H new ATOM 814 N TYR P 57 -7.291 -11.300 -1.987 1.00 0.00 N ATOM 815 CA TYR P 57 -6.045 -11.305 -2.820 1.00 0.00 C ATOM 816 C TYR P 57 -6.232 -12.174 -4.067 1.00 0.00 C ATOM 817 O TYR P 57 -7.004 -13.113 -4.076 1.00 0.00 O ATOM 818 CB TYR P 57 -4.947 -11.884 -1.919 1.00 0.00 C ATOM 819 CG TYR P 57 -3.596 -11.689 -2.570 1.00 0.00 C ATOM 820 CD1 TYR P 57 -3.262 -10.461 -3.158 1.00 0.00 C ATOM 821 CD2 TYR P 57 -2.673 -12.741 -2.579 1.00 0.00 C ATOM 822 CE1 TYR P 57 -2.007 -10.288 -3.753 1.00 0.00 C ATOM 823 CE2 TYR P 57 -1.419 -12.567 -3.175 1.00 0.00 C ATOM 824 CZ TYR P 57 -1.086 -11.341 -3.761 1.00 0.00 C ATOM 825 OH TYR P 57 0.152 -11.172 -4.343 1.00 0.00 O ATOM 0 H TYR P 57 -7.713 -10.382 -1.850 1.00 0.00 H new ATOM 0 HA TYR P 57 -5.792 -10.304 -3.170 1.00 0.00 H new ATOM 0 HB2 TYR P 57 -4.966 -11.394 -0.946 1.00 0.00 H new ATOM 0 HB3 TYR P 57 -5.128 -12.945 -1.745 1.00 0.00 H new ATOM 0 HD1 TYR P 57 -3.973 -9.648 -3.152 1.00 0.00 H new ATOM 0 HD2 TYR P 57 -2.929 -13.687 -2.126 1.00 0.00 H new ATOM 0 HE1 TYR P 57 -1.750 -9.342 -4.206 1.00 0.00 H new ATOM 0 HE2 TYR P 57 -0.708 -13.380 -3.183 1.00 0.00 H new ATOM 0 HH TYR P 57 0.225 -10.262 -4.699 1.00 0.00 H new ATOM 835 N THR P 58 -5.531 -11.863 -5.122 1.00 0.00 N ATOM 836 CA THR P 58 -5.665 -12.665 -6.373 1.00 0.00 C ATOM 837 C THR P 58 -4.289 -13.138 -6.869 1.00 0.00 C ATOM 838 O THR P 58 -4.195 -13.876 -7.829 1.00 0.00 O ATOM 839 CB THR P 58 -6.298 -11.709 -7.385 1.00 0.00 C ATOM 840 OG1 THR P 58 -7.600 -11.350 -6.942 1.00 0.00 O ATOM 841 CG2 THR P 58 -6.393 -12.393 -8.749 1.00 0.00 C ATOM 0 H THR P 58 -4.870 -11.088 -5.173 1.00 0.00 H new ATOM 0 HA THR P 58 -6.264 -13.562 -6.220 1.00 0.00 H new ATOM 0 HB THR P 58 -5.682 -10.814 -7.474 1.00 0.00 H new ATOM 0 HG1 THR P 58 -8.008 -10.736 -7.588 1.00 0.00 H new ATOM 0 HG21 THR P 58 -6.844 -11.710 -9.468 1.00 0.00 H new ATOM 0 HG22 THR P 58 -5.394 -12.669 -9.088 1.00 0.00 H new ATOM 0 HG23 THR P 58 -7.008 -13.289 -8.665 1.00 0.00 H new