USER MOD reduce.3.24.130724 H: found=0, std=0, add=295, rem=0, adj=13 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 HD1:sc= -4.05! C(o=-5.1!,f=-14!) USER MOD Set 1.2: P 57 TYR OH : rot -102:sc= -1.04 USER MOD Set 2.1: A 22 THR OG1 : rot 171:sc= -0.162 USER MOD Set 2.2: A 26 GLN : amide:sc= 0.699 K(o=0.54,f=-7!) USER MOD Single : A 19 MET CE :methyl 155:sc= -7.2! (180deg=-8.42!) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.000359) USER MOD Single : A 31 ASN : amide:sc= -16.6! C(o=-17!,f=-23!) USER MOD Single : A 35 GLN :FLIP amide:sc= 0.63 F(o=0,f=0.63) USER MOD Single : A 36 THR OG1 : rot 180:sc= -0.592 USER MOD Single : A 37 THR OG1 : rot -158:sc= 1.17 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+ -134:sc= 0 (180deg=-0.0215) USER MOD Single : P 58 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 123 N LEU A 13 4.974 2.361 -5.328 1.00 0.00 N ATOM 124 CA LEU A 13 4.978 1.318 -4.260 1.00 0.00 C ATOM 125 C LEU A 13 6.290 0.520 -4.300 1.00 0.00 C ATOM 126 O LEU A 13 7.067 0.658 -5.223 1.00 0.00 O ATOM 127 CB LEU A 13 3.791 0.407 -4.570 1.00 0.00 C ATOM 128 CG LEU A 13 2.863 0.369 -3.356 1.00 0.00 C ATOM 129 CD1 LEU A 13 1.825 1.477 -3.480 1.00 0.00 C ATOM 130 CD2 LEU A 13 2.157 -0.983 -3.292 1.00 0.00 C ATOM 0 HA LEU A 13 4.899 1.757 -3.265 1.00 0.00 H new ATOM 0 HB2 LEU A 13 3.253 0.774 -5.444 1.00 0.00 H new ATOM 0 HB3 LEU A 13 4.140 -0.598 -4.809 1.00 0.00 H new ATOM 0 HG LEU A 13 3.448 0.514 -2.448 1.00 0.00 H new ATOM 0 HD11 LEU A 13 1.162 1.452 -2.616 1.00 0.00 H new ATOM 0 HD12 LEU A 13 2.328 2.443 -3.524 1.00 0.00 H new ATOM 0 HD13 LEU A 13 1.242 1.329 -4.389 1.00 0.00 H new ATOM 0 HD21 LEU A 13 1.496 -1.008 -2.426 1.00 0.00 H new ATOM 0 HD22 LEU A 13 1.572 -1.131 -4.199 1.00 0.00 H new ATOM 0 HD23 LEU A 13 2.899 -1.777 -3.205 1.00 0.00 H new ATOM 142 N PRO A 14 6.494 -0.295 -3.293 1.00 0.00 N ATOM 143 CA PRO A 14 7.721 -1.121 -3.219 1.00 0.00 C ATOM 144 C PRO A 14 7.587 -2.393 -4.070 1.00 0.00 C ATOM 145 O PRO A 14 6.544 -2.674 -4.625 1.00 0.00 O ATOM 146 CB PRO A 14 7.837 -1.446 -1.734 1.00 0.00 C ATOM 147 CG PRO A 14 6.448 -1.331 -1.176 1.00 0.00 C ATOM 148 CD PRO A 14 5.613 -0.522 -2.139 1.00 0.00 C ATOM 0 HA PRO A 14 8.603 -0.613 -3.608 1.00 0.00 H new ATOM 0 HB2 PRO A 14 8.236 -2.449 -1.584 1.00 0.00 H new ATOM 0 HB3 PRO A 14 8.516 -0.755 -1.235 1.00 0.00 H new ATOM 0 HG2 PRO A 14 6.013 -2.320 -1.035 1.00 0.00 H new ATOM 0 HG3 PRO A 14 6.471 -0.851 -0.198 1.00 0.00 H new ATOM 0 HD2 PRO A 14 4.710 -1.059 -2.429 1.00 0.00 H new ATOM 0 HD3 PRO A 14 5.294 0.420 -1.693 1.00 0.00 H new ATOM 156 N ALA A 15 8.645 -3.156 -4.186 1.00 0.00 N ATOM 157 CA ALA A 15 8.588 -4.404 -5.008 1.00 0.00 C ATOM 158 C ALA A 15 7.764 -5.473 -4.288 1.00 0.00 C ATOM 159 O ALA A 15 7.722 -5.519 -3.074 1.00 0.00 O ATOM 160 CB ALA A 15 10.043 -4.852 -5.148 1.00 0.00 C ATOM 0 H ALA A 15 9.546 -2.969 -3.747 1.00 0.00 H new ATOM 0 HA ALA A 15 8.117 -4.240 -5.977 1.00 0.00 H new ATOM 0 HB1 ALA A 15 10.087 -5.766 -5.741 1.00 0.00 H new ATOM 0 HB2 ALA A 15 10.618 -4.070 -5.643 1.00 0.00 H new ATOM 0 HB3 ALA A 15 10.462 -5.040 -4.160 1.00 0.00 H new ATOM 166 N GLY A 16 7.090 -6.322 -5.017 1.00 0.00 N ATOM 167 CA GLY A 16 6.261 -7.357 -4.362 1.00 0.00 C ATOM 168 C GLY A 16 5.119 -6.658 -3.640 1.00 0.00 C ATOM 169 O GLY A 16 4.563 -7.164 -2.687 1.00 0.00 O ATOM 0 H GLY A 16 7.082 -6.338 -6.037 1.00 0.00 H new ATOM 0 HA2 GLY A 16 5.872 -8.058 -5.101 1.00 0.00 H new ATOM 0 HA3 GLY A 16 6.859 -7.935 -3.658 1.00 0.00 H new ATOM 173 N TRP A 17 4.771 -5.485 -4.092 1.00 0.00 N ATOM 174 CA TRP A 17 3.676 -4.736 -3.443 1.00 0.00 C ATOM 175 C TRP A 17 2.837 -4.027 -4.505 1.00 0.00 C ATOM 176 O TRP A 17 3.301 -3.143 -5.196 1.00 0.00 O ATOM 177 CB TRP A 17 4.376 -3.719 -2.539 1.00 0.00 C ATOM 178 CG TRP A 17 4.701 -4.348 -1.222 1.00 0.00 C ATOM 179 CD1 TRP A 17 5.942 -4.676 -0.784 1.00 0.00 C ATOM 180 CD2 TRP A 17 3.784 -4.721 -0.162 1.00 0.00 C ATOM 181 NE1 TRP A 17 5.836 -5.213 0.489 1.00 0.00 N ATOM 182 CE2 TRP A 17 4.521 -5.264 0.913 1.00 0.00 C ATOM 183 CE3 TRP A 17 2.391 -4.634 -0.038 1.00 0.00 C ATOM 184 CZ2 TRP A 17 3.890 -5.705 2.079 1.00 0.00 C ATOM 185 CZ3 TRP A 17 1.750 -5.075 1.125 1.00 0.00 C ATOM 186 CH2 TRP A 17 2.497 -5.609 2.185 1.00 0.00 C ATOM 0 H TRP A 17 5.205 -5.017 -4.888 1.00 0.00 H new ATOM 0 HA TRP A 17 3.002 -5.381 -2.879 1.00 0.00 H new ATOM 0 HB2 TRP A 17 5.289 -3.362 -3.017 1.00 0.00 H new ATOM 0 HB3 TRP A 17 3.734 -2.851 -2.389 1.00 0.00 H new ATOM 0 HD1 TRP A 17 6.860 -4.541 -1.336 1.00 0.00 H new ATOM 0 HE1 TRP A 17 6.630 -5.531 1.045 1.00 0.00 H new ATOM 0 HE3 TRP A 17 1.807 -4.223 -0.848 1.00 0.00 H new ATOM 0 HZ2 TRP A 17 4.471 -6.116 2.891 1.00 0.00 H new ATOM 0 HZ3 TRP A 17 0.675 -5.004 1.207 1.00 0.00 H new ATOM 0 HH2 TRP A 17 1.999 -5.946 3.082 1.00 0.00 H new ATOM 197 N GLU A 18 1.600 -4.405 -4.630 1.00 0.00 N ATOM 198 CA GLU A 18 0.707 -3.753 -5.624 1.00 0.00 C ATOM 199 C GLU A 18 -0.455 -3.129 -4.882 1.00 0.00 C ATOM 200 O GLU A 18 -0.409 -2.943 -3.683 1.00 0.00 O ATOM 201 CB GLU A 18 0.222 -4.874 -6.545 1.00 0.00 C ATOM 202 CG GLU A 18 0.157 -4.359 -7.984 1.00 0.00 C ATOM 203 CD GLU A 18 0.678 -5.437 -8.936 1.00 0.00 C ATOM 204 OE1 GLU A 18 1.791 -5.892 -8.731 1.00 0.00 O ATOM 205 OE2 GLU A 18 -0.044 -5.788 -9.854 1.00 0.00 O ATOM 0 H GLU A 18 1.164 -5.146 -4.081 1.00 0.00 H new ATOM 0 HA GLU A 18 1.206 -2.971 -6.197 1.00 0.00 H new ATOM 0 HB2 GLU A 18 0.897 -5.728 -6.483 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -0.761 -5.221 -6.227 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -0.869 -4.097 -8.242 1.00 0.00 H new ATOM 0 HG3 GLU A 18 0.753 -3.452 -8.084 1.00 0.00 H new ATOM 212 N MET A 19 -1.491 -2.804 -5.575 1.00 0.00 N ATOM 213 CA MET A 19 -2.661 -2.197 -4.893 1.00 0.00 C ATOM 214 C MET A 19 -3.861 -2.129 -5.817 1.00 0.00 C ATOM 215 O MET A 19 -3.742 -2.106 -7.026 1.00 0.00 O ATOM 216 CB MET A 19 -2.201 -0.811 -4.448 1.00 0.00 C ATOM 217 CG MET A 19 -2.065 0.146 -5.643 1.00 0.00 C ATOM 218 SD MET A 19 -0.539 -0.209 -6.552 1.00 0.00 S ATOM 219 CE MET A 19 0.325 1.329 -6.154 1.00 0.00 C ATOM 0 H MET A 19 -1.586 -2.929 -6.583 1.00 0.00 H new ATOM 0 HA MET A 19 -2.988 -2.793 -4.041 1.00 0.00 H new ATOM 0 HB2 MET A 19 -2.914 -0.402 -3.732 1.00 0.00 H new ATOM 0 HB3 MET A 19 -1.243 -0.892 -3.934 1.00 0.00 H new ATOM 0 HG2 MET A 19 -2.925 0.039 -6.304 1.00 0.00 H new ATOM 0 HG3 MET A 19 -2.058 1.178 -5.293 1.00 0.00 H new ATOM 0 HE1 MET A 19 1.401 1.168 -6.216 1.00 0.00 H new ATOM 0 HE2 MET A 19 0.032 2.104 -6.862 1.00 0.00 H new ATOM 0 HE3 MET A 19 0.063 1.643 -5.144 1.00 0.00 H new ATOM 229 N ALA A 20 -5.023 -2.120 -5.244 1.00 0.00 N ATOM 230 CA ALA A 20 -6.252 -2.080 -6.063 1.00 0.00 C ATOM 231 C ALA A 20 -7.437 -1.677 -5.186 1.00 0.00 C ATOM 232 O ALA A 20 -7.512 -2.035 -4.027 1.00 0.00 O ATOM 233 CB ALA A 20 -6.393 -3.513 -6.568 1.00 0.00 C ATOM 0 H ALA A 20 -5.174 -2.139 -4.235 1.00 0.00 H new ATOM 0 HA ALA A 20 -6.215 -1.360 -6.880 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -7.283 -3.593 -7.192 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -5.514 -3.780 -7.154 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -6.483 -4.191 -5.719 1.00 0.00 H new ATOM 239 N LYS A 21 -8.357 -0.926 -5.720 1.00 0.00 N ATOM 240 CA LYS A 21 -9.525 -0.500 -4.901 1.00 0.00 C ATOM 241 C LYS A 21 -10.535 -1.641 -4.791 1.00 0.00 C ATOM 242 O LYS A 21 -10.550 -2.551 -5.597 1.00 0.00 O ATOM 243 CB LYS A 21 -10.130 0.686 -5.652 1.00 0.00 C ATOM 244 CG LYS A 21 -10.506 0.253 -7.071 1.00 0.00 C ATOM 245 CD LYS A 21 -11.652 1.127 -7.583 1.00 0.00 C ATOM 246 CE LYS A 21 -12.089 0.638 -8.965 1.00 0.00 C ATOM 247 NZ LYS A 21 -13.414 1.279 -9.196 1.00 0.00 N ATOM 0 H LYS A 21 -8.352 -0.590 -6.683 1.00 0.00 H new ATOM 0 HA LYS A 21 -9.239 -0.230 -3.884 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -11.012 1.052 -5.126 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -9.417 1.509 -5.688 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -9.643 0.343 -7.731 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -10.804 -0.796 -7.076 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -12.492 1.087 -6.889 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -11.333 2.168 -7.638 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -11.371 0.928 -9.732 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -12.165 -0.449 -8.994 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -13.781 0.992 -10.126 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -14.079 0.980 -8.454 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -13.309 2.313 -9.170 1.00 0.00 H new ATOM 261 N THR A 22 -11.375 -1.603 -3.797 1.00 0.00 N ATOM 262 CA THR A 22 -12.382 -2.689 -3.632 1.00 0.00 C ATOM 263 C THR A 22 -13.703 -2.292 -4.292 1.00 0.00 C ATOM 264 O THR A 22 -13.739 -1.506 -5.218 1.00 0.00 O ATOM 265 CB THR A 22 -12.564 -2.848 -2.120 1.00 0.00 C ATOM 266 OG1 THR A 22 -13.200 -1.691 -1.596 1.00 0.00 O ATOM 267 CG2 THR A 22 -11.200 -3.032 -1.450 1.00 0.00 C ATOM 0 H THR A 22 -11.409 -0.868 -3.091 1.00 0.00 H new ATOM 0 HA THR A 22 -12.059 -3.619 -4.100 1.00 0.00 H new ATOM 0 HB THR A 22 -13.181 -3.724 -1.921 1.00 0.00 H new ATOM 0 HG1 THR A 22 -13.441 -1.846 -0.659 1.00 0.00 H new ATOM 0 HG21 THR A 22 -11.335 -3.145 -0.374 1.00 0.00 H new ATOM 0 HG22 THR A 22 -10.715 -3.923 -1.850 1.00 0.00 H new ATOM 0 HG23 THR A 22 -10.577 -2.160 -1.648 1.00 0.00 H new ATOM 275 N SER A 23 -14.785 -2.839 -3.823 1.00 0.00 N ATOM 276 CA SER A 23 -16.115 -2.515 -4.416 1.00 0.00 C ATOM 277 C SER A 23 -16.345 -0.998 -4.469 1.00 0.00 C ATOM 278 O SER A 23 -17.163 -0.519 -5.228 1.00 0.00 O ATOM 279 CB SER A 23 -17.132 -3.175 -3.484 1.00 0.00 C ATOM 280 OG SER A 23 -17.719 -4.290 -4.137 1.00 0.00 O ATOM 0 H SER A 23 -14.809 -3.502 -3.048 1.00 0.00 H new ATOM 0 HA SER A 23 -16.196 -2.873 -5.442 1.00 0.00 H new ATOM 0 HB2 SER A 23 -16.644 -3.495 -2.564 1.00 0.00 H new ATOM 0 HB3 SER A 23 -17.903 -2.457 -3.203 1.00 0.00 H new ATOM 0 HG SER A 23 -18.370 -4.714 -3.539 1.00 0.00 H new ATOM 286 N SER A 24 -15.644 -0.237 -3.671 1.00 0.00 N ATOM 287 CA SER A 24 -15.850 1.240 -3.694 1.00 0.00 C ATOM 288 C SER A 24 -14.558 1.958 -4.095 1.00 0.00 C ATOM 289 O SER A 24 -14.374 2.330 -5.237 1.00 0.00 O ATOM 290 CB SER A 24 -16.248 1.606 -2.264 1.00 0.00 C ATOM 291 OG SER A 24 -17.646 1.415 -2.098 1.00 0.00 O ATOM 0 H SER A 24 -14.943 -0.571 -3.009 1.00 0.00 H new ATOM 0 HA SER A 24 -16.609 1.537 -4.418 1.00 0.00 H new ATOM 0 HB2 SER A 24 -15.699 0.989 -1.553 1.00 0.00 H new ATOM 0 HB3 SER A 24 -15.985 2.643 -2.056 1.00 0.00 H new ATOM 0 HG SER A 24 -17.901 1.648 -1.181 1.00 0.00 H new ATOM 297 N GLY A 25 -13.664 2.159 -3.166 1.00 0.00 N ATOM 298 CA GLY A 25 -12.389 2.857 -3.500 1.00 0.00 C ATOM 299 C GLY A 25 -11.326 2.527 -2.452 1.00 0.00 C ATOM 300 O GLY A 25 -10.377 3.264 -2.267 1.00 0.00 O ATOM 0 H GLY A 25 -13.760 1.871 -2.192 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -12.045 2.552 -4.488 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -12.553 3.934 -3.538 1.00 0.00 H new ATOM 304 N GLN A 26 -11.466 1.427 -1.768 1.00 0.00 N ATOM 305 CA GLN A 26 -10.451 1.063 -0.743 1.00 0.00 C ATOM 306 C GLN A 26 -9.196 0.527 -1.433 1.00 0.00 C ATOM 307 O GLN A 26 -8.982 -0.665 -1.508 1.00 0.00 O ATOM 308 CB GLN A 26 -11.110 -0.024 0.104 1.00 0.00 C ATOM 309 CG GLN A 26 -12.243 0.588 0.930 1.00 0.00 C ATOM 310 CD GLN A 26 -13.192 -0.518 1.393 1.00 0.00 C ATOM 311 OE1 GLN A 26 -13.008 -1.672 1.061 1.00 0.00 O ATOM 312 NE2 GLN A 26 -14.209 -0.213 2.153 1.00 0.00 N ATOM 0 H GLN A 26 -12.236 0.767 -1.874 1.00 0.00 H new ATOM 0 HA GLN A 26 -10.146 1.914 -0.134 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -11.500 -0.814 -0.538 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -10.373 -0.483 0.763 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -11.835 1.116 1.792 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -12.786 1.322 0.335 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -14.364 0.756 2.432 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -14.848 -0.943 2.467 1.00 0.00 H new ATOM 321 N ARG A 27 -8.370 1.402 -1.943 1.00 0.00 N ATOM 322 CA ARG A 27 -7.129 0.947 -2.635 1.00 0.00 C ATOM 323 C ARG A 27 -6.258 0.135 -1.680 1.00 0.00 C ATOM 324 O ARG A 27 -5.347 0.652 -1.066 1.00 0.00 O ATOM 325 CB ARG A 27 -6.399 2.227 -3.043 1.00 0.00 C ATOM 326 CG ARG A 27 -6.207 3.120 -1.817 1.00 0.00 C ATOM 327 CD ARG A 27 -4.768 3.635 -1.787 1.00 0.00 C ATOM 328 NE ARG A 27 -4.895 5.120 -1.692 1.00 0.00 N ATOM 329 CZ ARG A 27 -5.279 5.831 -2.727 1.00 0.00 C ATOM 330 NH1 ARG A 27 -5.553 5.261 -3.875 1.00 0.00 N ATOM 331 NH2 ARG A 27 -5.387 7.126 -2.611 1.00 0.00 N ATOM 0 H ARG A 27 -8.502 2.413 -1.910 1.00 0.00 H new ATOM 0 HA ARG A 27 -7.354 0.312 -3.492 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -5.432 1.982 -3.482 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -6.970 2.756 -3.805 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -6.904 3.957 -1.850 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -6.424 2.560 -0.907 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -4.221 3.230 -0.936 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -4.224 3.341 -2.685 1.00 0.00 H new ATOM 0 HE ARG A 27 -4.681 5.588 -0.811 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -5.469 4.249 -3.975 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -5.850 5.829 -4.668 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -5.174 7.578 -1.722 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -5.685 7.687 -3.410 1.00 0.00 H new ATOM 345 N TYR A 28 -6.520 -1.134 -1.552 1.00 0.00 N ATOM 346 CA TYR A 28 -5.686 -1.959 -0.638 1.00 0.00 C ATOM 347 C TYR A 28 -4.409 -2.367 -1.352 1.00 0.00 C ATOM 348 O TYR A 28 -4.432 -2.858 -2.463 1.00 0.00 O ATOM 349 CB TYR A 28 -6.528 -3.180 -0.267 1.00 0.00 C ATOM 350 CG TYR A 28 -6.885 -3.991 -1.491 1.00 0.00 C ATOM 351 CD1 TYR A 28 -6.011 -4.974 -1.976 1.00 0.00 C ATOM 352 CD2 TYR A 28 -8.119 -3.793 -2.115 1.00 0.00 C ATOM 353 CE1 TYR A 28 -6.379 -5.752 -3.078 1.00 0.00 C ATOM 354 CE2 TYR A 28 -8.482 -4.566 -3.221 1.00 0.00 C ATOM 355 CZ TYR A 28 -7.614 -5.548 -3.702 1.00 0.00 C ATOM 356 OH TYR A 28 -7.975 -6.317 -4.789 1.00 0.00 O ATOM 0 H TYR A 28 -7.268 -1.632 -2.035 1.00 0.00 H new ATOM 0 HA TYR A 28 -5.397 -1.413 0.260 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -5.978 -3.804 0.438 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -7.439 -2.857 0.237 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -5.055 -5.130 -1.499 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -8.796 -3.039 -1.741 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -5.708 -6.513 -3.448 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -9.434 -4.404 -3.704 1.00 0.00 H new ATOM 0 HH TYR A 28 -8.864 -6.046 -5.101 1.00 0.00 H new ATOM 366 N PHE A 29 -3.290 -2.146 -0.728 1.00 0.00 N ATOM 367 CA PHE A 29 -2.006 -2.501 -1.376 1.00 0.00 C ATOM 368 C PHE A 29 -1.764 -4.003 -1.293 1.00 0.00 C ATOM 369 O PHE A 29 -1.565 -4.565 -0.237 1.00 0.00 O ATOM 370 CB PHE A 29 -0.948 -1.714 -0.606 1.00 0.00 C ATOM 371 CG PHE A 29 -1.182 -0.239 -0.840 1.00 0.00 C ATOM 372 CD1 PHE A 29 -0.638 0.384 -1.967 1.00 0.00 C ATOM 373 CD2 PHE A 29 -1.958 0.501 0.061 1.00 0.00 C ATOM 374 CE1 PHE A 29 -0.865 1.746 -2.195 1.00 0.00 C ATOM 375 CE2 PHE A 29 -2.186 1.862 -0.169 1.00 0.00 C ATOM 376 CZ PHE A 29 -1.639 2.484 -1.296 1.00 0.00 C ATOM 0 H PHE A 29 -3.211 -1.735 0.202 1.00 0.00 H new ATOM 0 HA PHE A 29 -1.990 -2.255 -2.438 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -1.006 -1.942 0.458 1.00 0.00 H new ATOM 0 HB3 PHE A 29 0.051 -1.996 -0.939 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -0.041 -0.187 -2.663 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -2.380 0.022 0.932 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -0.442 2.226 -3.065 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -2.785 2.433 0.525 1.00 0.00 H new ATOM 0 HZ PHE A 29 -1.815 3.535 -1.471 1.00 0.00 H new ATOM 386 N LYS A 30 -1.777 -4.646 -2.418 1.00 0.00 N ATOM 387 CA LYS A 30 -1.546 -6.106 -2.461 1.00 0.00 C ATOM 388 C LYS A 30 -0.077 -6.393 -2.171 1.00 0.00 C ATOM 389 O LYS A 30 0.766 -5.523 -2.263 1.00 0.00 O ATOM 390 CB LYS A 30 -1.896 -6.487 -3.895 1.00 0.00 C ATOM 391 CG LYS A 30 -3.392 -6.347 -4.112 1.00 0.00 C ATOM 392 CD LYS A 30 -3.955 -7.668 -4.642 1.00 0.00 C ATOM 393 CE LYS A 30 -4.888 -7.388 -5.822 1.00 0.00 C ATOM 394 NZ LYS A 30 -4.072 -7.685 -7.033 1.00 0.00 N ATOM 0 H LYS A 30 -1.941 -4.212 -3.327 1.00 0.00 H new ATOM 0 HA LYS A 30 -2.132 -6.663 -1.730 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -1.356 -5.847 -4.593 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -1.584 -7.512 -4.095 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -3.883 -6.079 -3.176 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -3.594 -5.543 -4.820 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -3.142 -8.323 -4.955 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -4.497 -8.188 -3.852 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -5.777 -8.017 -5.781 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -5.229 -6.353 -5.819 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -4.648 -7.533 -7.886 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -3.245 -7.055 -7.057 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -3.753 -8.674 -7.003 1.00 0.00 H new ATOM 408 N ASN A 31 0.238 -7.600 -1.821 1.00 0.00 N ATOM 409 CA ASN A 31 1.652 -7.937 -1.524 1.00 0.00 C ATOM 410 C ASN A 31 2.027 -9.239 -2.221 1.00 0.00 C ATOM 411 O ASN A 31 1.473 -10.281 -1.927 1.00 0.00 O ATOM 412 CB ASN A 31 1.698 -8.111 -0.006 1.00 0.00 C ATOM 413 CG ASN A 31 3.147 -8.019 0.460 1.00 0.00 C ATOM 414 OD1 ASN A 31 3.999 -7.577 -0.279 1.00 0.00 O ATOM 415 ND2 ASN A 31 3.463 -8.419 1.662 1.00 0.00 N ATOM 0 H ASN A 31 -0.423 -8.371 -1.727 1.00 0.00 H new ATOM 0 HA ASN A 31 2.349 -7.174 -1.869 1.00 0.00 H new ATOM 0 HB2 ASN A 31 1.097 -7.342 0.480 1.00 0.00 H new ATOM 0 HB3 ASN A 31 1.272 -9.074 0.276 1.00 0.00 H new ATOM 0 HD21 ASN A 31 4.430 -8.360 1.981 1.00 0.00 H new ATOM 0 HD22 ASN A 31 2.743 -8.791 2.282 1.00 0.00 H new ATOM 422 N HIS A 32 2.957 -9.201 -3.142 1.00 0.00 N ATOM 423 CA HIS A 32 3.339 -10.458 -3.835 1.00 0.00 C ATOM 424 C HIS A 32 4.529 -11.100 -3.114 1.00 0.00 C ATOM 425 O HIS A 32 4.716 -12.299 -3.158 1.00 0.00 O ATOM 426 CB HIS A 32 3.672 -10.032 -5.265 1.00 0.00 C ATOM 427 CG HIS A 32 2.450 -9.376 -5.863 1.00 0.00 C ATOM 428 ND1 HIS A 32 1.350 -10.110 -6.279 1.00 0.00 N ATOM 429 CD2 HIS A 32 2.119 -8.058 -6.076 1.00 0.00 C ATOM 430 CE1 HIS A 32 0.417 -9.240 -6.708 1.00 0.00 C ATOM 431 NE2 HIS A 32 0.836 -7.977 -6.609 1.00 0.00 N ATOM 0 H HIS A 32 3.459 -8.364 -3.438 1.00 0.00 H new ATOM 0 HA HIS A 32 2.552 -11.212 -3.837 1.00 0.00 H new ATOM 0 HB2 HIS A 32 4.514 -9.340 -5.268 1.00 0.00 H new ATOM 0 HB3 HIS A 32 3.968 -10.897 -5.859 1.00 0.00 H new ATOM 0 HD2 HIS A 32 2.758 -7.214 -5.862 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -0.552 -9.529 -7.086 1.00 0.00 H new ATOM 0 HE2 HIS A 32 0.325 -7.133 -6.868 1.00 0.00 H new ATOM 439 N ILE A 33 5.313 -10.319 -2.412 1.00 0.00 N ATOM 440 CA ILE A 33 6.458 -10.919 -1.651 1.00 0.00 C ATOM 441 C ILE A 33 5.890 -11.775 -0.517 1.00 0.00 C ATOM 442 O ILE A 33 6.466 -12.767 -0.117 1.00 0.00 O ATOM 443 CB ILE A 33 7.297 -9.762 -1.072 1.00 0.00 C ATOM 444 CG1 ILE A 33 6.394 -8.670 -0.480 1.00 0.00 C ATOM 445 CG2 ILE A 33 8.184 -9.168 -2.161 1.00 0.00 C ATOM 446 CD1 ILE A 33 7.198 -7.827 0.510 1.00 0.00 C ATOM 0 H ILE A 33 5.214 -9.307 -2.332 1.00 0.00 H new ATOM 0 HA ILE A 33 7.080 -11.542 -2.293 1.00 0.00 H new ATOM 0 HB ILE A 33 7.922 -10.160 -0.272 1.00 0.00 H new ATOM 0 HG12 ILE A 33 5.999 -8.038 -1.276 1.00 0.00 H new ATOM 0 HG13 ILE A 33 5.539 -9.123 0.022 1.00 0.00 H new ATOM 0 HG21 ILE A 33 8.774 -8.351 -1.745 1.00 0.00 H new ATOM 0 HG22 ILE A 33 8.852 -9.938 -2.546 1.00 0.00 H new ATOM 0 HG23 ILE A 33 7.561 -8.789 -2.971 1.00 0.00 H new ATOM 0 HD11 ILE A 33 6.558 -7.051 0.931 1.00 0.00 H new ATOM 0 HD12 ILE A 33 7.571 -8.464 1.312 1.00 0.00 H new ATOM 0 HD13 ILE A 33 8.039 -7.363 -0.006 1.00 0.00 H new ATOM 458 N ASP A 34 4.747 -11.394 -0.009 1.00 0.00 N ATOM 459 CA ASP A 34 4.108 -12.173 1.089 1.00 0.00 C ATOM 460 C ASP A 34 2.717 -12.664 0.654 1.00 0.00 C ATOM 461 O ASP A 34 2.053 -13.382 1.374 1.00 0.00 O ATOM 462 CB ASP A 34 3.989 -11.189 2.254 1.00 0.00 C ATOM 463 CG ASP A 34 4.220 -11.930 3.573 1.00 0.00 C ATOM 464 OD1 ASP A 34 3.548 -12.924 3.796 1.00 0.00 O ATOM 465 OD2 ASP A 34 5.064 -11.491 4.336 1.00 0.00 O ATOM 0 H ASP A 34 4.226 -10.570 -0.311 1.00 0.00 H new ATOM 0 HA ASP A 34 4.686 -13.057 1.358 1.00 0.00 H new ATOM 0 HB2 ASP A 34 4.719 -10.387 2.143 1.00 0.00 H new ATOM 0 HB3 ASP A 34 3.003 -10.725 2.253 1.00 0.00 H new ATOM 470 N GLN A 35 2.275 -12.286 -0.522 1.00 0.00 N ATOM 471 CA GLN A 35 0.934 -12.733 -1.010 1.00 0.00 C ATOM 472 C GLN A 35 -0.172 -12.315 -0.034 1.00 0.00 C ATOM 473 O GLN A 35 -0.613 -13.098 0.783 1.00 0.00 O ATOM 474 CB GLN A 35 1.021 -14.259 -1.098 1.00 0.00 C ATOM 475 CG GLN A 35 1.405 -14.665 -2.523 1.00 0.00 C ATOM 476 CD GLN A 35 2.677 -15.515 -2.486 1.00 0.00 C ATOM 477 OE1 GLN A 35 2.578 -16.812 -2.383 1.00 0.00 O flip ATOM 478 NE2 GLN A 35 3.771 -14.993 -2.553 1.00 0.00 N flip ATOM 0 H GLN A 35 2.788 -11.685 -1.166 1.00 0.00 H new ATOM 0 HA GLN A 35 0.688 -12.282 -1.971 1.00 0.00 H new ATOM 0 HB2 GLN A 35 1.760 -14.634 -0.390 1.00 0.00 H new ATOM 0 HB3 GLN A 35 0.064 -14.705 -0.826 1.00 0.00 H new ATOM 0 HG2 GLN A 35 0.593 -15.227 -2.984 1.00 0.00 H new ATOM 0 HG3 GLN A 35 1.566 -13.777 -3.135 1.00 0.00 H new ATOM 0 HE21 GLN A 35 3.848 -13.979 -2.634 1.00 0.00 H new ATOM 0 HE22 GLN A 35 4.613 -15.568 -2.529 1.00 0.00 H new ATOM 487 N THR A 36 -0.632 -11.092 -0.117 1.00 0.00 N ATOM 488 CA THR A 36 -1.723 -10.643 0.810 1.00 0.00 C ATOM 489 C THR A 36 -2.147 -9.199 0.504 1.00 0.00 C ATOM 490 O THR A 36 -1.388 -8.417 -0.029 1.00 0.00 O ATOM 491 CB THR A 36 -1.135 -10.730 2.227 1.00 0.00 C ATOM 492 OG1 THR A 36 0.284 -10.823 2.166 1.00 0.00 O ATOM 493 CG2 THR A 36 -1.698 -11.960 2.940 1.00 0.00 C ATOM 0 H THR A 36 -0.305 -10.388 -0.779 1.00 0.00 H new ATOM 0 HA THR A 36 -2.611 -11.265 0.698 1.00 0.00 H new ATOM 0 HB THR A 36 -1.407 -9.830 2.779 1.00 0.00 H new ATOM 0 HG1 THR A 36 0.648 -10.876 3.074 1.00 0.00 H new ATOM 0 HG21 THR A 36 -1.280 -12.021 3.945 1.00 0.00 H new ATOM 0 HG22 THR A 36 -2.783 -11.879 3.002 1.00 0.00 H new ATOM 0 HG23 THR A 36 -1.432 -12.858 2.382 1.00 0.00 H new ATOM 501 N THR A 37 -3.360 -8.841 0.849 1.00 0.00 N ATOM 502 CA THR A 37 -3.842 -7.447 0.589 1.00 0.00 C ATOM 503 C THR A 37 -3.898 -6.660 1.905 1.00 0.00 C ATOM 504 O THR A 37 -4.411 -7.139 2.898 1.00 0.00 O ATOM 505 CB THR A 37 -5.255 -7.612 0.009 1.00 0.00 C ATOM 506 OG1 THR A 37 -6.115 -8.140 1.010 1.00 0.00 O ATOM 507 CG2 THR A 37 -5.219 -8.567 -1.183 1.00 0.00 C ATOM 0 H THR A 37 -4.039 -9.455 1.300 1.00 0.00 H new ATOM 0 HA THR A 37 -3.184 -6.903 -0.089 1.00 0.00 H new ATOM 0 HB THR A 37 -5.624 -6.641 -0.320 1.00 0.00 H new ATOM 0 HG1 THR A 37 -6.888 -8.567 0.585 1.00 0.00 H new ATOM 0 HG21 THR A 37 -6.224 -8.680 -1.589 1.00 0.00 H new ATOM 0 HG22 THR A 37 -4.560 -8.164 -1.952 1.00 0.00 H new ATOM 0 HG23 THR A 37 -4.848 -9.539 -0.859 1.00 0.00 H new ATOM 515 N THR A 38 -3.382 -5.458 1.927 1.00 0.00 N ATOM 516 CA THR A 38 -3.424 -4.662 3.192 1.00 0.00 C ATOM 517 C THR A 38 -3.975 -3.254 2.932 1.00 0.00 C ATOM 518 O THR A 38 -3.807 -2.697 1.864 1.00 0.00 O ATOM 519 CB THR A 38 -1.970 -4.600 3.685 1.00 0.00 C ATOM 520 OG1 THR A 38 -1.944 -4.063 5.000 1.00 0.00 O ATOM 521 CG2 THR A 38 -1.125 -3.718 2.759 1.00 0.00 C ATOM 0 H THR A 38 -2.938 -4.996 1.133 1.00 0.00 H new ATOM 0 HA THR A 38 -4.081 -5.117 3.934 1.00 0.00 H new ATOM 0 HB THR A 38 -1.554 -5.608 3.684 1.00 0.00 H new ATOM 0 HG1 THR A 38 -1.018 -4.023 5.319 1.00 0.00 H new ATOM 0 HG21 THR A 38 -0.098 -3.686 3.124 1.00 0.00 H new ATOM 0 HG22 THR A 38 -1.139 -4.131 1.750 1.00 0.00 H new ATOM 0 HG23 THR A 38 -1.536 -2.709 2.743 1.00 0.00 H new ATOM 529 N TRP A 39 -4.629 -2.676 3.904 1.00 0.00 N ATOM 530 CA TRP A 39 -5.187 -1.309 3.723 1.00 0.00 C ATOM 531 C TRP A 39 -4.058 -0.275 3.697 1.00 0.00 C ATOM 532 O TRP A 39 -3.859 0.419 2.720 1.00 0.00 O ATOM 533 CB TRP A 39 -6.083 -1.080 4.942 1.00 0.00 C ATOM 534 CG TRP A 39 -7.162 -2.116 4.982 1.00 0.00 C ATOM 535 CD1 TRP A 39 -7.054 -3.329 5.572 1.00 0.00 C ATOM 536 CD2 TRP A 39 -8.508 -2.048 4.428 1.00 0.00 C ATOM 537 NE1 TRP A 39 -8.247 -4.010 5.415 1.00 0.00 N ATOM 538 CE2 TRP A 39 -9.174 -3.262 4.716 1.00 0.00 C ATOM 539 CE3 TRP A 39 -9.207 -1.061 3.710 1.00 0.00 C ATOM 540 CZ2 TRP A 39 -10.488 -3.490 4.307 1.00 0.00 C ATOM 541 CZ3 TRP A 39 -10.530 -1.289 3.296 1.00 0.00 C ATOM 542 CH2 TRP A 39 -11.168 -2.501 3.595 1.00 0.00 C ATOM 0 H TRP A 39 -4.800 -3.095 4.818 1.00 0.00 H new ATOM 0 HA TRP A 39 -5.735 -1.211 2.786 1.00 0.00 H new ATOM 0 HB2 TRP A 39 -5.489 -1.126 5.855 1.00 0.00 H new ATOM 0 HB3 TRP A 39 -6.524 -0.084 4.898 1.00 0.00 H new ATOM 0 HD1 TRP A 39 -6.179 -3.704 6.082 1.00 0.00 H new ATOM 0 HE1 TRP A 39 -8.421 -4.950 5.772 1.00 0.00 H new ATOM 0 HE3 TRP A 39 -8.724 -0.124 3.476 1.00 0.00 H new ATOM 0 HZ2 TRP A 39 -10.976 -4.425 4.540 1.00 0.00 H new ATOM 0 HZ3 TRP A 39 -11.059 -0.526 2.744 1.00 0.00 H new ATOM 0 HH2 TRP A 39 -12.185 -2.669 3.274 1.00 0.00 H new ATOM 553 N GLN A 40 -3.320 -0.166 4.770 1.00 0.00 N ATOM 554 CA GLN A 40 -2.205 0.824 4.818 1.00 0.00 C ATOM 555 C GLN A 40 -1.302 0.678 3.591 1.00 0.00 C ATOM 556 O GLN A 40 -1.386 -0.287 2.857 1.00 0.00 O ATOM 557 CB GLN A 40 -1.433 0.486 6.093 1.00 0.00 C ATOM 558 CG GLN A 40 -2.006 1.288 7.264 1.00 0.00 C ATOM 559 CD GLN A 40 -2.058 0.403 8.511 1.00 0.00 C ATOM 560 OE1 GLN A 40 -1.169 0.446 9.338 1.00 0.00 O ATOM 561 NE2 GLN A 40 -3.069 -0.404 8.682 1.00 0.00 N ATOM 0 H GLN A 40 -3.442 -0.721 5.617 1.00 0.00 H new ATOM 0 HA GLN A 40 -2.569 1.851 4.818 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -1.503 -0.582 6.301 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -0.376 0.717 5.963 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -1.389 2.166 7.454 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -3.005 1.648 7.018 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -3.816 -0.440 7.988 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -3.113 -0.998 9.510 1.00 0.00 H new ATOM 570 N ASP A 41 -0.439 1.629 3.364 1.00 0.00 N ATOM 571 CA ASP A 41 0.470 1.548 2.185 1.00 0.00 C ATOM 572 C ASP A 41 1.837 0.987 2.605 1.00 0.00 C ATOM 573 O ASP A 41 2.336 1.316 3.663 1.00 0.00 O ATOM 574 CB ASP A 41 0.609 2.990 1.697 1.00 0.00 C ATOM 575 CG ASP A 41 1.522 3.028 0.469 1.00 0.00 C ATOM 576 OD1 ASP A 41 1.023 2.807 -0.621 1.00 0.00 O ATOM 577 OD2 ASP A 41 2.703 3.280 0.640 1.00 0.00 O ATOM 0 H ASP A 41 -0.323 2.460 3.944 1.00 0.00 H new ATOM 0 HA ASP A 41 0.083 0.889 1.408 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -0.371 3.397 1.447 1.00 0.00 H new ATOM 0 HB3 ASP A 41 1.021 3.615 2.489 1.00 0.00 H new ATOM 582 N PRO A 42 2.403 0.155 1.763 1.00 0.00 N ATOM 583 CA PRO A 42 3.725 -0.446 2.069 1.00 0.00 C ATOM 584 C PRO A 42 4.837 0.603 1.943 1.00 0.00 C ATOM 585 O PRO A 42 5.929 0.421 2.441 1.00 0.00 O ATOM 586 CB PRO A 42 3.880 -1.534 1.011 1.00 0.00 C ATOM 587 CG PRO A 42 3.015 -1.094 -0.126 1.00 0.00 C ATOM 588 CD PRO A 42 1.879 -0.301 0.465 1.00 0.00 C ATOM 0 HA PRO A 42 3.791 -0.835 3.085 1.00 0.00 H new ATOM 0 HB2 PRO A 42 4.920 -1.636 0.699 1.00 0.00 H new ATOM 0 HB3 PRO A 42 3.565 -2.505 1.394 1.00 0.00 H new ATOM 0 HG2 PRO A 42 3.584 -0.487 -0.830 1.00 0.00 H new ATOM 0 HG3 PRO A 42 2.638 -1.954 -0.679 1.00 0.00 H new ATOM 0 HD2 PRO A 42 1.604 0.539 -0.172 1.00 0.00 H new ATOM 0 HD3 PRO A 42 0.986 -0.913 0.588 1.00 0.00 H new ATOM 596 N ARG A 43 4.568 1.696 1.283 1.00 0.00 N ATOM 597 CA ARG A 43 5.614 2.750 1.131 1.00 0.00 C ATOM 598 C ARG A 43 5.198 4.023 1.873 1.00 0.00 C ATOM 599 O ARG A 43 5.634 5.110 1.551 1.00 0.00 O ATOM 600 CB ARG A 43 5.698 3.011 -0.373 1.00 0.00 C ATOM 601 CG ARG A 43 7.166 3.127 -0.790 1.00 0.00 C ATOM 602 CD ARG A 43 7.446 2.163 -1.944 1.00 0.00 C ATOM 603 NE ARG A 43 8.871 2.414 -2.315 1.00 0.00 N ATOM 604 CZ ARG A 43 9.211 3.485 -2.992 1.00 0.00 C ATOM 605 NH1 ARG A 43 8.314 4.365 -3.363 1.00 0.00 N ATOM 606 NH2 ARG A 43 10.465 3.677 -3.301 1.00 0.00 N ATOM 0 H ARG A 43 3.672 1.906 0.843 1.00 0.00 H new ATOM 0 HA ARG A 43 6.573 2.441 1.546 1.00 0.00 H new ATOM 0 HB2 ARG A 43 5.216 2.201 -0.921 1.00 0.00 H new ATOM 0 HB3 ARG A 43 5.164 3.927 -0.624 1.00 0.00 H new ATOM 0 HG2 ARG A 43 7.389 4.150 -1.094 1.00 0.00 H new ATOM 0 HG3 ARG A 43 7.815 2.897 0.055 1.00 0.00 H new ATOM 0 HD2 ARG A 43 7.293 1.127 -1.640 1.00 0.00 H new ATOM 0 HD3 ARG A 43 6.779 2.350 -2.786 1.00 0.00 H new ATOM 0 HE ARG A 43 9.589 1.744 -2.038 1.00 0.00 H new ATOM 0 HH11 ARG A 43 7.332 4.223 -3.126 1.00 0.00 H new ATOM 0 HH12 ARG A 43 8.598 5.192 -3.889 1.00 0.00 H new ATOM 0 HH21 ARG A 43 11.170 2.997 -3.016 1.00 0.00 H new ATOM 0 HH22 ARG A 43 10.739 4.507 -3.827 1.00 0.00 H new ATOM 620 N LYS A 44 4.358 3.897 2.864 1.00 0.00 N ATOM 621 CA LYS A 44 3.917 5.103 3.623 1.00 0.00 C ATOM 622 C LYS A 44 3.560 4.720 5.062 1.00 0.00 C ATOM 623 O LYS A 44 4.108 5.248 6.009 1.00 0.00 O ATOM 624 CB LYS A 44 2.680 5.608 2.880 1.00 0.00 C ATOM 625 CG LYS A 44 2.665 7.138 2.898 1.00 0.00 C ATOM 626 CD LYS A 44 3.317 7.671 1.621 1.00 0.00 C ATOM 627 CE LYS A 44 3.055 9.173 1.502 1.00 0.00 C ATOM 628 NZ LYS A 44 4.053 9.807 2.411 1.00 0.00 N ATOM 0 H LYS A 44 3.959 3.014 3.181 1.00 0.00 H new ATOM 0 HA LYS A 44 4.696 5.863 3.681 1.00 0.00 H new ATOM 0 HB2 LYS A 44 2.687 5.246 1.852 1.00 0.00 H new ATOM 0 HB3 LYS A 44 1.776 5.219 3.349 1.00 0.00 H new ATOM 0 HG2 LYS A 44 1.640 7.501 2.974 1.00 0.00 H new ATOM 0 HG3 LYS A 44 3.200 7.507 3.773 1.00 0.00 H new ATOM 0 HD2 LYS A 44 4.390 7.479 1.640 1.00 0.00 H new ATOM 0 HD3 LYS A 44 2.916 7.151 0.751 1.00 0.00 H new ATOM 0 HE2 LYS A 44 3.181 9.516 0.475 1.00 0.00 H new ATOM 0 HE3 LYS A 44 2.036 9.422 1.798 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 3.583 10.532 2.991 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 4.467 9.082 3.031 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 4.805 10.250 1.846 1.00 0.00 H new ATOM 642 N ALA A 45 2.644 3.807 5.233 1.00 0.00 N ATOM 643 CA ALA A 45 2.253 3.393 6.612 1.00 0.00 C ATOM 644 C ALA A 45 3.252 2.375 7.164 1.00 0.00 C ATOM 645 O ALA A 45 4.140 2.710 7.921 1.00 0.00 O ATOM 646 CB ALA A 45 0.867 2.764 6.458 1.00 0.00 C ATOM 0 H ALA A 45 2.149 3.330 4.479 1.00 0.00 H new ATOM 0 HA ALA A 45 2.243 4.231 7.309 1.00 0.00 H new ATOM 0 HB1 ALA A 45 0.508 2.432 7.432 1.00 0.00 H new ATOM 0 HB2 ALA A 45 0.176 3.501 6.048 1.00 0.00 H new ATOM 0 HB3 ALA A 45 0.928 1.910 5.784 1.00 0.00 H new ATOM 772 N PRO P 54 -10.069 -7.052 4.905 1.00 0.00 N ATOM 773 CA PRO P 54 -9.729 -6.635 3.522 1.00 0.00 C ATOM 774 C PRO P 54 -10.210 -7.682 2.506 1.00 0.00 C ATOM 775 O PRO P 54 -10.673 -8.740 2.884 1.00 0.00 O ATOM 776 CB PRO P 54 -8.204 -6.555 3.535 1.00 0.00 C ATOM 777 CG PRO P 54 -7.781 -7.474 4.636 1.00 0.00 C ATOM 778 CD PRO P 54 -8.876 -7.450 5.669 1.00 0.00 C ATOM 0 HA PRO P 54 -10.200 -5.695 3.234 1.00 0.00 H new ATOM 0 HB2 PRO P 54 -7.784 -6.865 2.578 1.00 0.00 H new ATOM 0 HB3 PRO P 54 -7.863 -5.536 3.718 1.00 0.00 H new ATOM 0 HG2 PRO P 54 -7.628 -8.485 4.258 1.00 0.00 H new ATOM 0 HG3 PRO P 54 -6.835 -7.149 5.068 1.00 0.00 H new ATOM 0 HD2 PRO P 54 -9.007 -8.426 6.136 1.00 0.00 H new ATOM 0 HD3 PRO P 54 -8.657 -6.741 6.468 1.00 0.00 H new ATOM 786 N PRO P 55 -10.086 -7.350 1.243 1.00 0.00 N ATOM 787 CA PRO P 55 -10.517 -8.278 0.167 1.00 0.00 C ATOM 788 C PRO P 55 -9.562 -9.475 0.073 1.00 0.00 C ATOM 789 O PRO P 55 -8.464 -9.430 0.591 1.00 0.00 O ATOM 790 CB PRO P 55 -10.447 -7.422 -1.096 1.00 0.00 C ATOM 791 CG PRO P 55 -9.458 -6.349 -0.783 1.00 0.00 C ATOM 792 CD PRO P 55 -9.539 -6.097 0.699 1.00 0.00 C ATOM 0 HA PRO P 55 -11.509 -8.697 0.336 1.00 0.00 H new ATOM 0 HB2 PRO P 55 -10.130 -8.012 -1.955 1.00 0.00 H new ATOM 0 HB3 PRO P 55 -11.422 -7.001 -1.341 1.00 0.00 H new ATOM 0 HG2 PRO P 55 -8.452 -6.657 -1.068 1.00 0.00 H new ATOM 0 HG3 PRO P 55 -9.684 -5.441 -1.342 1.00 0.00 H new ATOM 0 HD2 PRO P 55 -8.559 -5.873 1.120 1.00 0.00 H new ATOM 0 HD3 PRO P 55 -10.184 -5.248 0.925 1.00 0.00 H new ATOM 800 N PRO P 56 -10.014 -10.515 -0.588 1.00 0.00 N ATOM 801 CA PRO P 56 -9.178 -11.732 -0.743 1.00 0.00 C ATOM 802 C PRO P 56 -8.029 -11.469 -1.720 1.00 0.00 C ATOM 803 O PRO P 56 -8.203 -10.836 -2.743 1.00 0.00 O ATOM 804 CB PRO P 56 -10.148 -12.765 -1.308 1.00 0.00 C ATOM 805 CG PRO P 56 -11.213 -11.965 -1.987 1.00 0.00 C ATOM 806 CD PRO P 56 -11.321 -10.658 -1.247 1.00 0.00 C ATOM 0 HA PRO P 56 -8.716 -12.056 0.189 1.00 0.00 H new ATOM 0 HB2 PRO P 56 -9.649 -13.433 -2.010 1.00 0.00 H new ATOM 0 HB3 PRO P 56 -10.566 -13.388 -0.517 1.00 0.00 H new ATOM 0 HG2 PRO P 56 -10.960 -11.796 -3.034 1.00 0.00 H new ATOM 0 HG3 PRO P 56 -12.164 -12.497 -1.971 1.00 0.00 H new ATOM 0 HD2 PRO P 56 -11.518 -9.829 -1.927 1.00 0.00 H new ATOM 0 HD3 PRO P 56 -12.134 -10.676 -0.522 1.00 0.00 H new ATOM 814 N TYR P 57 -6.857 -11.949 -1.412 1.00 0.00 N ATOM 815 CA TYR P 57 -5.697 -11.725 -2.321 1.00 0.00 C ATOM 816 C TYR P 57 -6.016 -12.245 -3.725 1.00 0.00 C ATOM 817 O TYR P 57 -6.724 -13.218 -3.893 1.00 0.00 O ATOM 818 CB TYR P 57 -4.548 -12.515 -1.695 1.00 0.00 C ATOM 819 CG TYR P 57 -3.252 -12.136 -2.366 1.00 0.00 C ATOM 820 CD1 TYR P 57 -2.932 -10.788 -2.558 1.00 0.00 C ATOM 821 CD2 TYR P 57 -2.367 -13.132 -2.792 1.00 0.00 C ATOM 822 CE1 TYR P 57 -1.729 -10.433 -3.174 1.00 0.00 C ATOM 823 CE2 TYR P 57 -1.165 -12.778 -3.411 1.00 0.00 C ATOM 824 CZ TYR P 57 -0.844 -11.430 -3.600 1.00 0.00 C ATOM 825 OH TYR P 57 0.345 -11.085 -4.204 1.00 0.00 O ATOM 0 H TYR P 57 -6.651 -12.487 -0.570 1.00 0.00 H new ATOM 0 HA TYR P 57 -5.451 -10.669 -2.428 1.00 0.00 H new ATOM 0 HB2 TYR P 57 -4.490 -12.308 -0.626 1.00 0.00 H new ATOM 0 HB3 TYR P 57 -4.727 -13.585 -1.804 1.00 0.00 H new ATOM 0 HD1 TYR P 57 -3.616 -10.020 -2.229 1.00 0.00 H new ATOM 0 HD2 TYR P 57 -2.612 -14.173 -2.643 1.00 0.00 H new ATOM 0 HE1 TYR P 57 -1.483 -9.392 -3.321 1.00 0.00 H new ATOM 0 HE2 TYR P 57 -0.483 -13.547 -3.744 1.00 0.00 H new ATOM 0 HH TYR P 57 0.265 -11.202 -5.174 1.00 0.00 H new ATOM 835 N THR P 58 -5.502 -11.599 -4.736 1.00 0.00 N ATOM 836 CA THR P 58 -5.779 -12.048 -6.132 1.00 0.00 C ATOM 837 C THR P 58 -4.519 -12.636 -6.785 1.00 0.00 C ATOM 838 O THR P 58 -4.558 -13.065 -7.920 1.00 0.00 O ATOM 839 CB THR P 58 -6.211 -10.779 -6.866 1.00 0.00 C ATOM 840 OG1 THR P 58 -7.410 -10.283 -6.287 1.00 0.00 O ATOM 841 CG2 THR P 58 -6.448 -11.095 -8.344 1.00 0.00 C ATOM 0 H THR P 58 -4.901 -10.779 -4.656 1.00 0.00 H new ATOM 0 HA THR P 58 -6.536 -12.832 -6.163 1.00 0.00 H new ATOM 0 HB THR P 58 -5.427 -10.026 -6.780 1.00 0.00 H new ATOM 0 HG1 THR P 58 -7.687 -9.468 -6.756 1.00 0.00 H new ATOM 0 HG21 THR P 58 -6.756 -10.188 -8.865 1.00 0.00 H new ATOM 0 HG22 THR P 58 -5.527 -11.473 -8.787 1.00 0.00 H new ATOM 0 HG23 THR P 58 -7.230 -11.849 -8.434 1.00 0.00 H new