USER MOD reduce.3.24.130724 H: found=0, std=0, add=468, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 466 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 40 TYR OH : rot 15:sc= -0.799 USER MOD Set 1.2: B 33 HIS : no HD1:sc= 0.786 K(o=1.3,f=-8!) USER MOD Set 1.3: B 36 LYS NZ :NH3+ 178:sc= 1.26 (180deg=1.15) USER MOD Set 2.1: A 33 HIS : no HD1:sc= -0.514 K(o=0.36,f=-6.7!) USER MOD Set 2.2: A 36 LYS NZ :NH3+ -161:sc= 0.872 (180deg=0.435) USER MOD Set 2.3: B 40 TYR OH : rot 180:sc= 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 THR OG1 : rot 180:sc= -0.17 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 THR OG1 : rot 86:sc= 0.0957 USER MOD Single : A 35 ASN : amide:sc= 1.16 K(o=1.2,f=-0.034) USER MOD Single : A 39 GLN : amide:sc= 0.864 K(o=0.86,f=-0.14) USER MOD Single : A 42 HIS : no HD1:sc= -0.709 X(o=-0.71,f=-0.84) USER MOD Single : B 23 SER OG : rot -150:sc= 1.21 USER MOD Single : B 24 SER OG : rot 180:sc= 0 USER MOD Single : B 28 THR OG1 : rot 180:sc= -0.249 USER MOD Single : B 29 TYR OH : rot 180:sc= 0 USER MOD Single : B 30 TYR OH : rot 180:sc= 0 USER MOD Single : B 34 THR OG1 : rot 98:sc= 1.22 USER MOD Single : B 35 ASN : amide:sc= 0.263 X(o=0.26,f=0) USER MOD Single : B 39 GLN : amide:sc= 0.663 K(o=0.66,f=0) USER MOD Single : B 42 HIS : no HD1:sc= -0.796 K(o=-0.8,f=-1.3) USER MOD ----------------------------------------------------------------- ATOM 160 N LEU A 14 -13.759 5.071 3.976 1.00 0.00 N ATOM 161 CA LEU A 14 -13.194 3.753 4.266 1.00 0.00 C ATOM 162 C LEU A 14 -13.265 3.397 5.754 1.00 0.00 C ATOM 163 O LEU A 14 -13.397 4.295 6.590 1.00 0.00 O ATOM 164 CB LEU A 14 -11.713 3.753 3.848 1.00 0.00 C ATOM 165 CG LEU A 14 -11.534 3.628 2.336 1.00 0.00 C ATOM 166 CD1 LEU A 14 -10.143 4.120 1.951 1.00 0.00 C ATOM 167 CD2 LEU A 14 -11.703 2.182 1.883 1.00 0.00 C ATOM 0 HA LEU A 14 -13.778 3.017 3.713 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -11.241 4.674 4.192 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -11.199 2.928 4.341 1.00 0.00 H new ATOM 0 HG LEU A 14 -12.296 4.234 1.846 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -10.012 4.032 0.873 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -10.031 5.163 2.246 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -9.390 3.517 2.458 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -11.571 2.121 0.803 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -10.958 1.557 2.376 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -12.701 1.833 2.146 1.00 0.00 H new ATOM 179 N PRO A 15 -13.152 2.098 6.089 1.00 0.00 N ATOM 180 CA PRO A 15 -13.175 1.628 7.467 1.00 0.00 C ATOM 181 C PRO A 15 -11.869 1.991 8.188 1.00 0.00 C ATOM 182 O PRO A 15 -10.843 2.201 7.533 1.00 0.00 O ATOM 183 CB PRO A 15 -13.335 0.109 7.391 1.00 0.00 C ATOM 184 CG PRO A 15 -12.632 -0.199 6.078 1.00 0.00 C ATOM 185 CD PRO A 15 -13.010 0.968 5.184 1.00 0.00 C ATOM 0 HA PRO A 15 -13.987 2.091 8.028 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -12.868 -0.396 8.236 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -14.382 -0.194 7.378 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -11.552 -0.269 6.209 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -12.965 -1.149 5.659 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -12.242 1.156 4.433 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -13.938 0.771 4.648 1.00 0.00 H new ATOM 193 N PRO A 16 -11.886 2.015 9.530 1.00 0.00 N ATOM 194 CA PRO A 16 -10.719 2.327 10.327 1.00 0.00 C ATOM 195 C PRO A 16 -9.743 1.170 10.161 1.00 0.00 C ATOM 196 O PRO A 16 -10.078 0.032 10.514 1.00 0.00 O ATOM 197 CB PRO A 16 -11.221 2.489 11.766 1.00 0.00 C ATOM 198 CG PRO A 16 -12.543 1.728 11.812 1.00 0.00 C ATOM 199 CD PRO A 16 -13.043 1.761 10.369 1.00 0.00 C ATOM 0 HA PRO A 16 -10.201 3.240 10.034 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -10.506 2.082 12.481 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -11.362 3.540 12.019 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -12.402 0.705 12.162 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -13.252 2.202 12.490 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -13.514 0.815 10.101 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -13.794 2.540 10.238 1.00 0.00 H new ATOM 207 N GLY A 17 -8.568 1.449 9.605 1.00 0.00 N ATOM 208 CA GLY A 17 -7.506 0.488 9.358 1.00 0.00 C ATOM 209 C GLY A 17 -7.143 0.396 7.879 1.00 0.00 C ATOM 210 O GLY A 17 -6.057 -0.083 7.566 1.00 0.00 O ATOM 0 H GLY A 17 -8.323 2.392 9.303 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -6.622 0.771 9.930 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -7.817 -0.494 9.716 1.00 0.00 H new ATOM 214 N TRP A 18 -8.015 0.807 6.955 1.00 0.00 N ATOM 215 CA TRP A 18 -7.709 0.745 5.529 1.00 0.00 C ATOM 216 C TRP A 18 -7.067 2.049 5.077 1.00 0.00 C ATOM 217 O TRP A 18 -7.276 3.099 5.682 1.00 0.00 O ATOM 218 CB TRP A 18 -8.982 0.431 4.742 1.00 0.00 C ATOM 219 CG TRP A 18 -9.183 -1.038 4.526 1.00 0.00 C ATOM 220 CD1 TRP A 18 -9.747 -1.889 5.411 1.00 0.00 C ATOM 221 CD2 TRP A 18 -8.815 -1.849 3.366 1.00 0.00 C ATOM 222 NE1 TRP A 18 -9.766 -3.163 4.878 1.00 0.00 N ATOM 223 CE2 TRP A 18 -9.197 -3.196 3.621 1.00 0.00 C ATOM 224 CE3 TRP A 18 -8.226 -1.581 2.111 1.00 0.00 C ATOM 225 CZ2 TRP A 18 -9.010 -4.209 2.668 1.00 0.00 C ATOM 226 CZ3 TRP A 18 -8.083 -2.565 1.116 1.00 0.00 C ATOM 227 CH2 TRP A 18 -8.479 -3.885 1.404 1.00 0.00 C ATOM 0 H TRP A 18 -8.937 1.186 7.171 1.00 0.00 H new ATOM 0 HA TRP A 18 -6.994 -0.055 5.338 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -9.842 0.836 5.275 1.00 0.00 H new ATOM 0 HB3 TRP A 18 -8.940 0.933 3.776 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -10.125 -1.615 6.385 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -10.152 -3.978 5.354 1.00 0.00 H new ATOM 0 HE3 TRP A 18 -7.871 -0.581 1.907 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -9.271 -5.230 2.902 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -7.676 -2.312 0.148 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -8.375 -4.653 0.652 1.00 0.00 H new ATOM 238 N GLU A 19 -6.323 2.006 3.971 1.00 0.00 N ATOM 239 CA GLU A 19 -5.647 3.175 3.423 1.00 0.00 C ATOM 240 C GLU A 19 -5.863 3.224 1.913 1.00 0.00 C ATOM 241 O GLU A 19 -5.982 2.179 1.263 1.00 0.00 O ATOM 242 CB GLU A 19 -4.149 3.083 3.753 1.00 0.00 C ATOM 243 CG GLU A 19 -3.406 4.416 3.578 1.00 0.00 C ATOM 244 CD GLU A 19 -3.659 5.365 4.749 1.00 0.00 C ATOM 245 OE1 GLU A 19 -4.789 5.883 4.886 1.00 0.00 O ATOM 246 OE2 GLU A 19 -2.739 5.586 5.559 1.00 0.00 O ATOM 0 H GLU A 19 -6.174 1.154 3.430 1.00 0.00 H new ATOM 0 HA GLU A 19 -6.053 4.087 3.861 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -4.031 2.741 4.781 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -3.688 2.331 3.112 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -2.336 4.227 3.488 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -3.725 4.891 2.650 1.00 0.00 H new ATOM 253 N ARG A 20 -5.983 4.429 1.358 1.00 0.00 N ATOM 254 CA ARG A 20 -6.167 4.686 -0.065 1.00 0.00 C ATOM 255 C ARG A 20 -4.952 5.498 -0.467 1.00 0.00 C ATOM 256 O ARG A 20 -4.638 6.480 0.201 1.00 0.00 O ATOM 257 CB ARG A 20 -7.460 5.464 -0.331 1.00 0.00 C ATOM 258 CG ARG A 20 -7.698 5.672 -1.837 1.00 0.00 C ATOM 259 CD ARG A 20 -9.000 6.435 -2.095 1.00 0.00 C ATOM 260 NE ARG A 20 -8.920 7.823 -1.607 1.00 0.00 N ATOM 261 CZ ARG A 20 -9.869 8.490 -0.941 1.00 0.00 C ATOM 262 NH1 ARG A 20 -11.009 7.918 -0.588 1.00 0.00 N ATOM 263 NH2 ARG A 20 -9.687 9.762 -0.621 1.00 0.00 N ATOM 0 H ARG A 20 -5.953 5.285 1.911 1.00 0.00 H new ATOM 0 HA ARG A 20 -6.256 3.763 -0.637 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -8.304 4.926 0.100 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -7.411 6.432 0.167 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -6.861 6.222 -2.267 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -7.735 4.705 -2.338 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -9.216 6.436 -3.163 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -9.827 5.923 -1.603 1.00 0.00 H new ATOM 0 HE ARG A 20 -8.053 8.326 -1.796 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -11.184 6.941 -0.823 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -11.713 8.454 -0.081 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -8.822 10.235 -0.882 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -10.412 10.269 -0.113 1.00 0.00 H new ATOM 277 N VAL A 21 -4.293 5.092 -1.541 1.00 0.00 N ATOM 278 CA VAL A 21 -3.103 5.760 -2.049 1.00 0.00 C ATOM 279 C VAL A 21 -3.384 6.218 -3.479 1.00 0.00 C ATOM 280 O VAL A 21 -4.029 5.490 -4.241 1.00 0.00 O ATOM 281 CB VAL A 21 -1.916 4.777 -1.967 1.00 0.00 C ATOM 282 CG1 VAL A 21 -0.628 5.348 -2.566 1.00 0.00 C ATOM 283 CG2 VAL A 21 -1.634 4.325 -0.520 1.00 0.00 C ATOM 0 H VAL A 21 -4.572 4.280 -2.091 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.846 6.640 -1.459 1.00 0.00 H new ATOM 0 HB VAL A 21 -2.223 3.916 -2.561 1.00 0.00 H new ATOM 0 HG11 VAL A 21 0.171 4.612 -2.479 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -0.790 5.586 -3.617 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -0.347 6.253 -2.028 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -0.791 3.634 -0.512 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -1.397 5.194 0.093 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -2.515 3.826 -0.116 1.00 0.00 H new ATOM 293 N GLU A 22 -2.928 7.419 -3.825 1.00 0.00 N ATOM 294 CA GLU A 22 -3.046 8.048 -5.131 1.00 0.00 C ATOM 295 C GLU A 22 -1.626 8.230 -5.662 1.00 0.00 C ATOM 296 O GLU A 22 -0.710 8.546 -4.898 1.00 0.00 O ATOM 297 CB GLU A 22 -3.833 9.374 -5.085 1.00 0.00 C ATOM 298 CG GLU A 22 -3.236 10.489 -4.200 1.00 0.00 C ATOM 299 CD GLU A 22 -3.889 11.862 -4.424 1.00 0.00 C ATOM 300 OE1 GLU A 22 -5.138 11.932 -4.463 1.00 0.00 O ATOM 301 OE2 GLU A 22 -3.141 12.868 -4.548 1.00 0.00 O ATOM 0 H GLU A 22 -2.436 8.013 -3.157 1.00 0.00 H new ATOM 0 HA GLU A 22 -3.626 7.415 -5.803 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -3.923 9.755 -6.102 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -4.843 9.161 -4.734 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -3.346 10.209 -3.152 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -2.167 10.567 -4.398 1.00 0.00 H new ATOM 308 N SER A 23 -1.428 7.999 -6.957 1.00 0.00 N ATOM 309 CA SER A 23 -0.138 8.123 -7.625 1.00 0.00 C ATOM 310 C SER A 23 -0.385 8.288 -9.120 1.00 0.00 C ATOM 311 O SER A 23 -1.361 7.741 -9.623 1.00 0.00 O ATOM 312 CB SER A 23 0.632 6.807 -7.431 1.00 0.00 C ATOM 313 OG SER A 23 1.970 7.008 -7.036 1.00 0.00 O ATOM 0 H SER A 23 -2.179 7.714 -7.585 1.00 0.00 H new ATOM 0 HA SER A 23 0.417 8.970 -7.222 1.00 0.00 H new ATOM 0 HB2 SER A 23 0.124 6.202 -6.680 1.00 0.00 H new ATOM 0 HB3 SER A 23 0.614 6.241 -8.362 1.00 0.00 H new ATOM 0 HG SER A 23 2.412 6.140 -6.926 1.00 0.00 H new ATOM 319 N SER A 24 0.482 8.971 -9.860 1.00 0.00 N ATOM 320 CA SER A 24 0.289 9.108 -11.299 1.00 0.00 C ATOM 321 C SER A 24 0.625 7.789 -12.011 1.00 0.00 C ATOM 322 O SER A 24 0.090 7.502 -13.080 1.00 0.00 O ATOM 323 CB SER A 24 1.196 10.221 -11.812 1.00 0.00 C ATOM 324 OG SER A 24 0.896 11.437 -11.139 1.00 0.00 O ATOM 0 H SER A 24 1.314 9.433 -9.494 1.00 0.00 H new ATOM 0 HA SER A 24 -0.753 9.353 -11.505 1.00 0.00 H new ATOM 0 HB2 SER A 24 2.241 9.954 -11.651 1.00 0.00 H new ATOM 0 HB3 SER A 24 1.061 10.347 -12.886 1.00 0.00 H new ATOM 0 HG SER A 24 1.483 12.148 -11.471 1.00 0.00 H new ATOM 330 N GLU A 25 1.459 6.947 -11.397 1.00 0.00 N ATOM 331 CA GLU A 25 1.892 5.670 -11.947 1.00 0.00 C ATOM 332 C GLU A 25 0.870 4.542 -11.766 1.00 0.00 C ATOM 333 O GLU A 25 0.676 3.723 -12.665 1.00 0.00 O ATOM 334 CB GLU A 25 3.170 5.278 -11.196 1.00 0.00 C ATOM 335 CG GLU A 25 4.124 4.375 -11.981 1.00 0.00 C ATOM 336 CD GLU A 25 5.015 5.233 -12.872 1.00 0.00 C ATOM 337 OE1 GLU A 25 5.868 5.974 -12.324 1.00 0.00 O ATOM 338 OE2 GLU A 25 4.821 5.225 -14.108 1.00 0.00 O ATOM 0 H GLU A 25 1.860 7.144 -10.480 1.00 0.00 H new ATOM 0 HA GLU A 25 2.034 5.795 -13.020 1.00 0.00 H new ATOM 0 HB2 GLU A 25 3.702 6.187 -10.914 1.00 0.00 H new ATOM 0 HB3 GLU A 25 2.891 4.772 -10.272 1.00 0.00 H new ATOM 0 HG2 GLU A 25 4.734 3.788 -11.295 1.00 0.00 H new ATOM 0 HG3 GLU A 25 3.557 3.668 -12.587 1.00 0.00 H new ATOM 345 N PHE A 26 0.203 4.501 -10.606 1.00 0.00 N ATOM 346 CA PHE A 26 -0.774 3.467 -10.246 1.00 0.00 C ATOM 347 C PHE A 26 -2.216 3.975 -10.212 1.00 0.00 C ATOM 348 O PHE A 26 -3.160 3.185 -10.115 1.00 0.00 O ATOM 349 CB PHE A 26 -0.351 2.824 -8.915 1.00 0.00 C ATOM 350 CG PHE A 26 1.147 2.575 -8.810 1.00 0.00 C ATOM 351 CD1 PHE A 26 1.760 1.587 -9.605 1.00 0.00 C ATOM 352 CD2 PHE A 26 1.947 3.415 -8.009 1.00 0.00 C ATOM 353 CE1 PHE A 26 3.161 1.465 -9.626 1.00 0.00 C ATOM 354 CE2 PHE A 26 3.347 3.301 -8.038 1.00 0.00 C ATOM 355 CZ PHE A 26 3.955 2.338 -8.862 1.00 0.00 C ATOM 0 H PHE A 26 0.331 5.202 -9.876 1.00 0.00 H new ATOM 0 HA PHE A 26 -0.772 2.711 -11.031 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -0.662 3.469 -8.094 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -0.878 1.878 -8.794 1.00 0.00 H new ATOM 0 HD1 PHE A 26 1.153 0.921 -10.200 1.00 0.00 H new ATOM 0 HD2 PHE A 26 1.481 4.150 -7.370 1.00 0.00 H new ATOM 0 HE1 PHE A 26 3.627 0.700 -10.229 1.00 0.00 H new ATOM 0 HE2 PHE A 26 3.955 3.952 -7.428 1.00 0.00 H new ATOM 0 HZ PHE A 26 5.032 2.269 -8.908 1.00 0.00 H new ATOM 365 N GLY A 27 -2.403 5.286 -10.316 1.00 0.00 N ATOM 366 CA GLY A 27 -3.676 5.974 -10.323 1.00 0.00 C ATOM 367 C GLY A 27 -4.211 6.085 -8.907 1.00 0.00 C ATOM 368 O GLY A 27 -3.963 7.066 -8.204 1.00 0.00 O ATOM 0 H GLY A 27 -1.617 5.931 -10.403 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -3.560 6.968 -10.756 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -4.387 5.435 -10.949 1.00 0.00 H new ATOM 372 N THR A 28 -4.962 5.085 -8.464 1.00 0.00 N ATOM 373 CA THR A 28 -5.537 5.054 -7.124 1.00 0.00 C ATOM 374 C THR A 28 -5.721 3.590 -6.734 1.00 0.00 C ATOM 375 O THR A 28 -6.395 2.855 -7.469 1.00 0.00 O ATOM 376 CB THR A 28 -6.861 5.849 -7.079 1.00 0.00 C ATOM 377 OG1 THR A 28 -6.734 7.096 -7.742 1.00 0.00 O ATOM 378 CG2 THR A 28 -7.310 6.128 -5.642 1.00 0.00 C ATOM 0 H THR A 28 -5.191 4.267 -9.028 1.00 0.00 H new ATOM 0 HA THR A 28 -4.875 5.535 -6.404 1.00 0.00 H new ATOM 0 HB THR A 28 -7.603 5.228 -7.581 1.00 0.00 H new ATOM 0 HG1 THR A 28 -7.587 7.577 -7.700 1.00 0.00 H new ATOM 0 HG21 THR A 28 -8.245 6.689 -5.655 1.00 0.00 H new ATOM 0 HG22 THR A 28 -7.461 5.184 -5.118 1.00 0.00 H new ATOM 0 HG23 THR A 28 -6.545 6.710 -5.128 1.00 0.00 H new ATOM 386 N TYR A 29 -5.078 3.137 -5.654 1.00 0.00 N ATOM 387 CA TYR A 29 -5.173 1.757 -5.162 1.00 0.00 C ATOM 388 C TYR A 29 -5.500 1.746 -3.665 1.00 0.00 C ATOM 389 O TYR A 29 -5.390 2.783 -3.004 1.00 0.00 O ATOM 390 CB TYR A 29 -3.921 0.945 -5.532 1.00 0.00 C ATOM 391 CG TYR A 29 -2.602 1.405 -4.934 1.00 0.00 C ATOM 392 CD1 TYR A 29 -1.906 2.491 -5.502 1.00 0.00 C ATOM 393 CD2 TYR A 29 -2.033 0.704 -3.853 1.00 0.00 C ATOM 394 CE1 TYR A 29 -0.642 2.858 -5.006 1.00 0.00 C ATOM 395 CE2 TYR A 29 -0.771 1.072 -3.350 1.00 0.00 C ATOM 396 CZ TYR A 29 -0.063 2.144 -3.935 1.00 0.00 C ATOM 397 OH TYR A 29 1.184 2.482 -3.519 1.00 0.00 O ATOM 0 H TYR A 29 -4.468 3.726 -5.088 1.00 0.00 H new ATOM 0 HA TYR A 29 -6.001 1.254 -5.661 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -4.087 -0.090 -5.232 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -3.822 0.950 -6.617 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -2.344 3.043 -6.320 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -2.568 -0.121 -3.407 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -0.112 3.690 -5.447 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -0.344 0.534 -2.516 1.00 0.00 H new ATOM 0 HH TYR A 29 1.448 1.903 -2.774 1.00 0.00 H new ATOM 407 N TYR A 30 -5.860 0.584 -3.107 1.00 0.00 N ATOM 408 CA TYR A 30 -6.236 0.425 -1.709 1.00 0.00 C ATOM 409 C TYR A 30 -5.376 -0.660 -1.065 1.00 0.00 C ATOM 410 O TYR A 30 -5.165 -1.709 -1.686 1.00 0.00 O ATOM 411 CB TYR A 30 -7.722 0.020 -1.681 1.00 0.00 C ATOM 412 CG TYR A 30 -8.657 0.895 -2.505 1.00 0.00 C ATOM 413 CD1 TYR A 30 -8.898 0.611 -3.864 1.00 0.00 C ATOM 414 CD2 TYR A 30 -9.284 2.001 -1.913 1.00 0.00 C ATOM 415 CE1 TYR A 30 -9.759 1.426 -4.626 1.00 0.00 C ATOM 416 CE2 TYR A 30 -10.158 2.812 -2.653 1.00 0.00 C ATOM 417 CZ TYR A 30 -10.400 2.530 -4.015 1.00 0.00 C ATOM 418 OH TYR A 30 -11.268 3.314 -4.711 1.00 0.00 O ATOM 0 H TYR A 30 -5.897 -0.289 -3.633 1.00 0.00 H new ATOM 0 HA TYR A 30 -6.083 1.350 -1.153 1.00 0.00 H new ATOM 0 HB2 TYR A 30 -7.807 -1.007 -2.036 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -8.063 0.029 -0.646 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -8.418 -0.239 -4.326 1.00 0.00 H new ATOM 0 HD2 TYR A 30 -9.092 2.231 -0.875 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -9.929 1.209 -5.670 1.00 0.00 H new ATOM 0 HE2 TYR A 30 -10.646 3.652 -2.181 1.00 0.00 H new ATOM 0 HH TYR A 30 -11.610 4.022 -4.126 1.00 0.00 H new ATOM 428 N VAL A 31 -4.934 -0.452 0.177 1.00 0.00 N ATOM 429 CA VAL A 31 -4.098 -1.403 0.922 1.00 0.00 C ATOM 430 C VAL A 31 -4.787 -1.796 2.228 1.00 0.00 C ATOM 431 O VAL A 31 -5.266 -0.950 2.987 1.00 0.00 O ATOM 432 CB VAL A 31 -2.686 -0.827 1.159 1.00 0.00 C ATOM 433 CG1 VAL A 31 -1.806 -1.768 2.005 1.00 0.00 C ATOM 434 CG2 VAL A 31 -1.945 -0.582 -0.167 1.00 0.00 C ATOM 0 H VAL A 31 -5.149 0.394 0.704 1.00 0.00 H new ATOM 0 HA VAL A 31 -3.973 -2.308 0.328 1.00 0.00 H new ATOM 0 HB VAL A 31 -2.843 0.112 1.690 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -0.823 -1.319 2.144 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -2.273 -1.927 2.977 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -1.699 -2.724 1.493 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -0.955 -0.176 0.039 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -1.846 -1.523 -0.708 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -2.509 0.127 -0.773 1.00 0.00 H new ATOM 444 N ASP A 32 -4.815 -3.107 2.456 1.00 0.00 N ATOM 445 CA ASP A 32 -5.376 -3.784 3.611 1.00 0.00 C ATOM 446 C ASP A 32 -4.288 -3.951 4.658 1.00 0.00 C ATOM 447 O ASP A 32 -3.257 -4.562 4.372 1.00 0.00 O ATOM 448 CB ASP A 32 -5.819 -5.199 3.211 1.00 0.00 C ATOM 449 CG ASP A 32 -6.220 -6.005 4.438 1.00 0.00 C ATOM 450 OD1 ASP A 32 -6.794 -5.427 5.385 1.00 0.00 O ATOM 451 OD2 ASP A 32 -5.841 -7.193 4.487 1.00 0.00 O ATOM 0 H ASP A 32 -4.416 -3.766 1.788 1.00 0.00 H new ATOM 0 HA ASP A 32 -6.216 -3.201 3.989 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -6.658 -5.140 2.518 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -5.008 -5.705 2.687 1.00 0.00 H new ATOM 456 N HIS A 33 -4.483 -3.424 5.863 1.00 0.00 N ATOM 457 CA HIS A 33 -3.499 -3.562 6.928 1.00 0.00 C ATOM 458 C HIS A 33 -3.678 -4.864 7.707 1.00 0.00 C ATOM 459 O HIS A 33 -2.793 -5.197 8.500 1.00 0.00 O ATOM 460 CB HIS A 33 -3.547 -2.356 7.865 1.00 0.00 C ATOM 461 CG HIS A 33 -2.364 -1.450 7.662 1.00 0.00 C ATOM 462 ND1 HIS A 33 -1.088 -1.663 8.191 1.00 0.00 N ATOM 463 CD2 HIS A 33 -2.353 -0.323 6.897 1.00 0.00 C ATOM 464 CE1 HIS A 33 -0.346 -0.621 7.774 1.00 0.00 C ATOM 465 NE2 HIS A 33 -1.079 0.186 6.985 1.00 0.00 N ATOM 0 H HIS A 33 -5.316 -2.897 6.125 1.00 0.00 H new ATOM 0 HA HIS A 33 -2.515 -3.600 6.460 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -4.467 -1.798 7.694 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -3.570 -2.699 8.899 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -3.179 0.088 6.335 1.00 0.00 H new ATOM 0 HE1 HIS A 33 0.689 -0.456 8.035 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -0.745 1.034 6.528 1.00 0.00 H new ATOM 473 N THR A 34 -4.764 -5.613 7.506 1.00 0.00 N ATOM 474 CA THR A 34 -5.009 -6.864 8.205 1.00 0.00 C ATOM 475 C THR A 34 -4.081 -7.953 7.669 1.00 0.00 C ATOM 476 O THR A 34 -3.446 -8.667 8.445 1.00 0.00 O ATOM 477 CB THR A 34 -6.483 -7.260 8.013 1.00 0.00 C ATOM 478 OG1 THR A 34 -7.344 -6.179 8.308 1.00 0.00 O ATOM 479 CG2 THR A 34 -6.897 -8.447 8.883 1.00 0.00 C ATOM 0 H THR A 34 -5.501 -5.361 6.847 1.00 0.00 H new ATOM 0 HA THR A 34 -4.806 -6.742 9.269 1.00 0.00 H new ATOM 0 HB THR A 34 -6.574 -7.546 6.965 1.00 0.00 H new ATOM 0 HG1 THR A 34 -7.444 -5.614 7.514 1.00 0.00 H new ATOM 0 HG21 THR A 34 -7.947 -8.680 8.705 1.00 0.00 H new ATOM 0 HG22 THR A 34 -6.285 -9.313 8.632 1.00 0.00 H new ATOM 0 HG23 THR A 34 -6.755 -8.195 9.934 1.00 0.00 H new ATOM 487 N ASN A 35 -3.927 -8.026 6.345 1.00 0.00 N ATOM 488 CA ASN A 35 -3.122 -9.025 5.651 1.00 0.00 C ATOM 489 C ASN A 35 -2.000 -8.407 4.812 1.00 0.00 C ATOM 490 O ASN A 35 -1.283 -9.137 4.135 1.00 0.00 O ATOM 491 CB ASN A 35 -4.042 -9.847 4.741 1.00 0.00 C ATOM 492 CG ASN A 35 -5.256 -10.429 5.448 1.00 0.00 C ATOM 493 OD1 ASN A 35 -5.228 -11.499 6.047 1.00 0.00 O ATOM 494 ND2 ASN A 35 -6.367 -9.730 5.392 1.00 0.00 N ATOM 0 H ASN A 35 -4.376 -7.368 5.708 1.00 0.00 H new ATOM 0 HA ASN A 35 -2.647 -9.651 6.406 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -4.381 -9.216 3.920 1.00 0.00 H new ATOM 0 HB3 ASN A 35 -3.466 -10.661 4.301 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -7.211 -10.077 5.848 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -6.385 -8.841 4.893 1.00 0.00 H new ATOM 501 N LYS A 36 -1.824 -7.077 4.835 1.00 0.00 N ATOM 502 CA LYS A 36 -0.802 -6.349 4.069 1.00 0.00 C ATOM 503 C LYS A 36 -0.929 -6.641 2.568 1.00 0.00 C ATOM 504 O LYS A 36 0.072 -6.859 1.879 1.00 0.00 O ATOM 505 CB LYS A 36 0.604 -6.630 4.650 1.00 0.00 C ATOM 506 CG LYS A 36 0.850 -6.037 6.045 1.00 0.00 C ATOM 507 CD LYS A 36 0.679 -4.528 6.221 1.00 0.00 C ATOM 508 CE LYS A 36 0.911 -4.136 7.687 1.00 0.00 C ATOM 509 NZ LYS A 36 -0.040 -4.749 8.636 1.00 0.00 N ATOM 0 H LYS A 36 -2.406 -6.461 5.403 1.00 0.00 H new ATOM 0 HA LYS A 36 -0.964 -5.276 4.170 1.00 0.00 H new ATOM 0 HB2 LYS A 36 0.754 -7.709 4.697 1.00 0.00 H new ATOM 0 HB3 LYS A 36 1.352 -6.233 3.964 1.00 0.00 H new ATOM 0 HG2 LYS A 36 0.176 -6.534 6.743 1.00 0.00 H new ATOM 0 HG3 LYS A 36 1.866 -6.296 6.344 1.00 0.00 H new ATOM 0 HD2 LYS A 36 1.383 -3.998 5.579 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -0.322 -4.229 5.911 1.00 0.00 H new ATOM 0 HE2 LYS A 36 1.924 -4.420 7.971 1.00 0.00 H new ATOM 0 HE3 LYS A 36 0.847 -3.051 7.776 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -0.038 -4.211 9.526 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -0.996 -4.736 8.226 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 0.243 -5.732 8.825 1.00 0.00 H new ATOM 523 N ARG A 37 -2.149 -6.600 2.025 1.00 0.00 N ATOM 524 CA ARG A 37 -2.439 -6.889 0.613 1.00 0.00 C ATOM 525 C ARG A 37 -3.011 -5.670 -0.097 1.00 0.00 C ATOM 526 O ARG A 37 -3.850 -4.968 0.471 1.00 0.00 O ATOM 527 CB ARG A 37 -3.421 -8.073 0.504 1.00 0.00 C ATOM 528 CG ARG A 37 -2.890 -9.355 1.165 1.00 0.00 C ATOM 529 CD ARG A 37 -3.782 -10.580 0.944 1.00 0.00 C ATOM 530 NE ARG A 37 -5.096 -10.445 1.599 1.00 0.00 N ATOM 531 CZ ARG A 37 -5.955 -11.441 1.849 1.00 0.00 C ATOM 532 NH1 ARG A 37 -5.744 -12.659 1.369 1.00 0.00 N ATOM 533 NH2 ARG A 37 -7.040 -11.206 2.574 1.00 0.00 N ATOM 0 H ARG A 37 -2.981 -6.360 2.564 1.00 0.00 H new ATOM 0 HA ARG A 37 -1.500 -7.153 0.126 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -4.368 -7.797 0.968 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -3.627 -8.271 -0.548 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -1.894 -9.567 0.776 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -2.784 -9.183 2.236 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -3.926 -10.733 -0.126 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -3.278 -11.467 1.327 1.00 0.00 H new ATOM 0 HE ARG A 37 -5.376 -9.508 1.888 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -4.918 -12.847 0.801 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -6.408 -13.408 1.568 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -7.217 -10.270 2.938 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -7.698 -11.961 2.767 1.00 0.00 H new ATOM 547 N ALA A 38 -2.576 -5.418 -1.331 1.00 0.00 N ATOM 548 CA ALA A 38 -3.043 -4.292 -2.126 1.00 0.00 C ATOM 549 C ALA A 38 -4.115 -4.798 -3.090 1.00 0.00 C ATOM 550 O ALA A 38 -4.098 -5.960 -3.510 1.00 0.00 O ATOM 551 CB ALA A 38 -1.877 -3.618 -2.870 1.00 0.00 C ATOM 0 H ALA A 38 -1.884 -5.997 -1.807 1.00 0.00 H new ATOM 0 HA ALA A 38 -3.474 -3.530 -1.477 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -2.255 -2.780 -3.456 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -1.146 -3.255 -2.148 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -1.403 -4.341 -3.534 1.00 0.00 H new ATOM 557 N GLN A 39 -5.051 -3.933 -3.465 1.00 0.00 N ATOM 558 CA GLN A 39 -6.121 -4.269 -4.388 1.00 0.00 C ATOM 559 C GLN A 39 -6.582 -3.029 -5.144 1.00 0.00 C ATOM 560 O GLN A 39 -6.341 -1.888 -4.747 1.00 0.00 O ATOM 561 CB GLN A 39 -7.281 -4.975 -3.661 1.00 0.00 C ATOM 562 CG GLN A 39 -7.947 -4.140 -2.557 1.00 0.00 C ATOM 563 CD GLN A 39 -9.069 -4.926 -1.880 1.00 0.00 C ATOM 564 OE1 GLN A 39 -8.865 -6.063 -1.458 1.00 0.00 O ATOM 565 NE2 GLN A 39 -10.256 -4.365 -1.751 1.00 0.00 N ATOM 0 H GLN A 39 -5.086 -2.970 -3.131 1.00 0.00 H new ATOM 0 HA GLN A 39 -5.737 -4.975 -5.124 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -8.038 -5.252 -4.395 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -6.908 -5.901 -3.223 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -7.202 -3.850 -1.816 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -8.348 -3.220 -2.983 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -10.415 -3.421 -2.104 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -11.014 -4.875 -1.298 1.00 0.00 H new ATOM 574 N TYR A 40 -7.323 -3.285 -6.217 1.00 0.00 N ATOM 575 CA TYR A 40 -7.880 -2.294 -7.121 1.00 0.00 C ATOM 576 C TYR A 40 -9.397 -2.171 -6.942 1.00 0.00 C ATOM 577 O TYR A 40 -10.120 -1.877 -7.898 1.00 0.00 O ATOM 578 CB TYR A 40 -7.503 -2.721 -8.542 1.00 0.00 C ATOM 579 CG TYR A 40 -6.015 -2.826 -8.810 1.00 0.00 C ATOM 580 CD1 TYR A 40 -5.207 -1.687 -8.676 1.00 0.00 C ATOM 581 CD2 TYR A 40 -5.449 -4.027 -9.269 1.00 0.00 C ATOM 582 CE1 TYR A 40 -3.878 -1.699 -9.128 1.00 0.00 C ATOM 583 CE2 TYR A 40 -4.115 -4.054 -9.717 1.00 0.00 C ATOM 584 CZ TYR A 40 -3.346 -2.869 -9.705 1.00 0.00 C ATOM 585 OH TYR A 40 -2.088 -2.870 -10.216 1.00 0.00 O ATOM 0 H TYR A 40 -7.561 -4.238 -6.490 1.00 0.00 H new ATOM 0 HA TYR A 40 -7.475 -1.304 -6.909 1.00 0.00 H new ATOM 0 HB2 TYR A 40 -7.962 -3.688 -8.748 1.00 0.00 H new ATOM 0 HB3 TYR A 40 -7.933 -2.008 -9.245 1.00 0.00 H new ATOM 0 HD1 TYR A 40 -5.610 -0.794 -8.222 1.00 0.00 H new ATOM 0 HD2 TYR A 40 -6.039 -4.932 -9.278 1.00 0.00 H new ATOM 0 HE1 TYR A 40 -3.266 -0.814 -9.034 1.00 0.00 H new ATOM 0 HE2 TYR A 40 -3.681 -4.978 -10.069 1.00 0.00 H new ATOM 0 HH TYR A 40 -1.606 -2.077 -9.900 1.00 0.00 H new ATOM 595 N ARG A 41 -9.914 -2.490 -5.751 1.00 0.00 N ATOM 596 CA ARG A 41 -11.337 -2.433 -5.427 1.00 0.00 C ATOM 597 C ARG A 41 -11.474 -1.901 -4.023 1.00 0.00 C ATOM 598 O ARG A 41 -10.527 -1.925 -3.236 1.00 0.00 O ATOM 599 CB ARG A 41 -12.021 -3.817 -5.454 1.00 0.00 C ATOM 600 CG ARG A 41 -11.699 -4.653 -6.686 1.00 0.00 C ATOM 601 CD ARG A 41 -12.329 -4.156 -7.991 1.00 0.00 C ATOM 602 NE ARG A 41 -13.626 -4.799 -8.215 1.00 0.00 N ATOM 603 CZ ARG A 41 -14.651 -4.359 -8.944 1.00 0.00 C ATOM 604 NH1 ARG A 41 -14.596 -3.185 -9.563 1.00 0.00 N ATOM 605 NH2 ARG A 41 -15.719 -5.134 -9.052 1.00 0.00 N ATOM 0 H ARG A 41 -9.338 -2.802 -4.969 1.00 0.00 H new ATOM 0 HA ARG A 41 -11.814 -1.802 -6.177 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -11.724 -4.373 -4.565 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -13.100 -3.677 -5.397 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -10.617 -4.684 -6.812 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -12.029 -5.676 -6.508 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -12.455 -3.074 -7.951 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -11.662 -4.368 -8.827 1.00 0.00 H new ATOM 0 HE ARG A 41 -13.762 -5.699 -7.754 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -13.760 -2.606 -9.484 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -15.389 -2.863 -10.117 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -15.741 -6.040 -8.584 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -16.520 -4.825 -9.603 1.00 0.00 H new ATOM 619 N HIS A 42 -12.670 -1.431 -3.746 1.00 0.00 N ATOM 620 CA HIS A 42 -13.014 -0.882 -2.440 1.00 0.00 C ATOM 621 C HIS A 42 -13.166 -2.060 -1.467 1.00 0.00 C ATOM 622 O HIS A 42 -13.678 -3.107 -1.889 1.00 0.00 O ATOM 623 CB HIS A 42 -14.307 -0.068 -2.538 1.00 0.00 C ATOM 624 CG HIS A 42 -14.400 1.029 -1.513 1.00 0.00 C ATOM 625 ND1 HIS A 42 -15.218 1.025 -0.383 1.00 0.00 N ATOM 626 CD2 HIS A 42 -13.677 2.185 -1.551 1.00 0.00 C ATOM 627 CE1 HIS A 42 -14.967 2.194 0.236 1.00 0.00 C ATOM 628 NE2 HIS A 42 -14.045 2.906 -0.440 1.00 0.00 N ATOM 0 H HIS A 42 -13.438 -1.416 -4.417 1.00 0.00 H new ATOM 0 HA HIS A 42 -12.236 -0.209 -2.081 1.00 0.00 H new ATOM 0 HB2 HIS A 42 -14.378 0.368 -3.534 1.00 0.00 H new ATOM 0 HB3 HIS A 42 -15.159 -0.738 -2.421 1.00 0.00 H new ATOM 0 HD2 HIS A 42 -12.959 2.476 -2.304 1.00 0.00 H new ATOM 0 HE1 HIS A 42 -15.441 2.517 1.151 1.00 0.00 H new ATOM 0 HE2 HIS A 42 -13.683 3.822 -0.174 1.00 0.00 H new ATOM 636 N PRO A 43 -12.727 -1.949 -0.205 1.00 0.00 N ATOM 637 CA PRO A 43 -12.841 -3.035 0.761 1.00 0.00 C ATOM 638 C PRO A 43 -14.280 -3.267 1.209 1.00 0.00 C ATOM 639 O PRO A 43 -15.133 -2.390 1.052 1.00 0.00 O ATOM 640 CB PRO A 43 -11.962 -2.609 1.925 1.00 0.00 C ATOM 641 CG PRO A 43 -11.984 -1.087 1.889 1.00 0.00 C ATOM 642 CD PRO A 43 -12.105 -0.781 0.399 1.00 0.00 C ATOM 0 HA PRO A 43 -12.529 -3.986 0.329 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -12.347 -2.988 2.872 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -10.948 -2.993 1.817 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -12.824 -0.682 2.454 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -11.077 -0.660 2.316 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -12.708 0.111 0.232 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -11.126 -0.590 -0.040 1.00 0.00 H new ATOM 871 N LEU B 14 13.085 5.624 -4.230 1.00 0.00 N ATOM 872 CA LEU B 14 12.635 4.246 -4.436 1.00 0.00 C ATOM 873 C LEU B 14 12.756 3.871 -5.911 1.00 0.00 C ATOM 874 O LEU B 14 12.796 4.756 -6.768 1.00 0.00 O ATOM 875 CB LEU B 14 11.158 4.099 -4.014 1.00 0.00 C ATOM 876 CG LEU B 14 10.919 4.062 -2.499 1.00 0.00 C ATOM 877 CD1 LEU B 14 9.420 3.991 -2.217 1.00 0.00 C ATOM 878 CD2 LEU B 14 11.586 2.853 -1.833 1.00 0.00 C ATOM 0 HA LEU B 14 13.260 3.589 -3.831 1.00 0.00 H new ATOM 0 HB2 LEU B 14 10.590 4.928 -4.436 1.00 0.00 H new ATOM 0 HB3 LEU B 14 10.760 3.184 -4.452 1.00 0.00 H new ATOM 0 HG LEU B 14 11.357 4.971 -2.086 1.00 0.00 H new ATOM 0 HD11 LEU B 14 9.253 3.965 -1.140 1.00 0.00 H new ATOM 0 HD12 LEU B 14 8.928 4.868 -2.639 1.00 0.00 H new ATOM 0 HD13 LEU B 14 9.007 3.090 -2.670 1.00 0.00 H new ATOM 0 HD21 LEU B 14 11.387 2.872 -0.761 1.00 0.00 H new ATOM 0 HD22 LEU B 14 11.184 1.934 -2.260 1.00 0.00 H new ATOM 0 HD23 LEU B 14 12.662 2.891 -2.003 1.00 0.00 H new ATOM 890 N PRO B 15 12.845 2.571 -6.241 1.00 0.00 N ATOM 891 CA PRO B 15 12.926 2.150 -7.629 1.00 0.00 C ATOM 892 C PRO B 15 11.577 2.363 -8.332 1.00 0.00 C ATOM 893 O PRO B 15 10.534 2.403 -7.674 1.00 0.00 O ATOM 894 CB PRO B 15 13.302 0.671 -7.605 1.00 0.00 C ATOM 895 CG PRO B 15 12.741 0.201 -6.269 1.00 0.00 C ATOM 896 CD PRO B 15 12.838 1.415 -5.353 1.00 0.00 C ATOM 0 HA PRO B 15 13.665 2.731 -8.181 1.00 0.00 H new ATOM 0 HB2 PRO B 15 12.862 0.128 -8.442 1.00 0.00 H new ATOM 0 HB3 PRO B 15 14.381 0.527 -7.664 1.00 0.00 H new ATOM 0 HG2 PRO B 15 11.709 -0.136 -6.370 1.00 0.00 H new ATOM 0 HG3 PRO B 15 13.313 -0.639 -5.874 1.00 0.00 H new ATOM 0 HD2 PRO B 15 11.995 1.455 -4.663 1.00 0.00 H new ATOM 0 HD3 PRO B 15 13.744 1.379 -4.748 1.00 0.00 H new ATOM 904 N PRO B 16 11.584 2.472 -9.668 1.00 0.00 N ATOM 905 CA PRO B 16 10.372 2.651 -10.445 1.00 0.00 C ATOM 906 C PRO B 16 9.567 1.367 -10.286 1.00 0.00 C ATOM 907 O PRO B 16 10.093 0.266 -10.493 1.00 0.00 O ATOM 908 CB PRO B 16 10.812 2.960 -11.875 1.00 0.00 C ATOM 909 CG PRO B 16 12.214 2.372 -11.945 1.00 0.00 C ATOM 910 CD PRO B 16 12.753 2.422 -10.520 1.00 0.00 C ATOM 0 HA PRO B 16 9.731 3.473 -10.126 1.00 0.00 H new ATOM 0 HB2 PRO B 16 10.147 2.503 -12.608 1.00 0.00 H new ATOM 0 HB3 PRO B 16 10.815 4.032 -12.072 1.00 0.00 H new ATOM 0 HG2 PRO B 16 12.191 1.349 -12.319 1.00 0.00 H new ATOM 0 HG3 PRO B 16 12.846 2.946 -12.623 1.00 0.00 H new ATOM 0 HD2 PRO B 16 13.362 1.546 -10.300 1.00 0.00 H new ATOM 0 HD3 PRO B 16 13.386 3.296 -10.370 1.00 0.00 H new ATOM 918 N GLY B 17 8.322 1.510 -9.850 1.00 0.00 N ATOM 919 CA GLY B 17 7.381 0.431 -9.596 1.00 0.00 C ATOM 920 C GLY B 17 7.092 0.306 -8.103 1.00 0.00 C ATOM 921 O GLY B 17 6.162 -0.411 -7.735 1.00 0.00 O ATOM 0 H GLY B 17 7.923 2.428 -9.655 1.00 0.00 H new ATOM 0 HA2 GLY B 17 6.453 0.617 -10.137 1.00 0.00 H new ATOM 0 HA3 GLY B 17 7.787 -0.508 -9.973 1.00 0.00 H new ATOM 925 N TRP B 18 7.851 0.989 -7.238 1.00 0.00 N ATOM 926 CA TRP B 18 7.667 0.980 -5.791 1.00 0.00 C ATOM 927 C TRP B 18 7.222 2.352 -5.324 1.00 0.00 C ATOM 928 O TRP B 18 7.673 3.363 -5.858 1.00 0.00 O ATOM 929 CB TRP B 18 8.983 0.655 -5.091 1.00 0.00 C ATOM 930 CG TRP B 18 9.205 -0.794 -4.891 1.00 0.00 C ATOM 931 CD1 TRP B 18 9.784 -1.640 -5.765 1.00 0.00 C ATOM 932 CD2 TRP B 18 8.790 -1.588 -3.750 1.00 0.00 C ATOM 933 NE1 TRP B 18 9.779 -2.907 -5.225 1.00 0.00 N ATOM 934 CE2 TRP B 18 9.181 -2.936 -3.979 1.00 0.00 C ATOM 935 CE3 TRP B 18 8.101 -1.295 -2.554 1.00 0.00 C ATOM 936 CZ2 TRP B 18 8.930 -3.939 -3.032 1.00 0.00 C ATOM 937 CZ3 TRP B 18 7.832 -2.296 -1.606 1.00 0.00 C ATOM 938 CH2 TRP B 18 8.285 -3.608 -1.828 1.00 0.00 C ATOM 0 H TRP B 18 8.629 1.577 -7.538 1.00 0.00 H new ATOM 0 HA TRP B 18 6.917 0.227 -5.548 1.00 0.00 H new ATOM 0 HB2 TRP B 18 9.807 1.063 -5.677 1.00 0.00 H new ATOM 0 HB3 TRP B 18 9.003 1.154 -4.122 1.00 0.00 H new ATOM 0 HD1 TRP B 18 10.186 -1.369 -6.730 1.00 0.00 H new ATOM 0 HE1 TRP B 18 10.170 -3.727 -5.689 1.00 0.00 H new ATOM 0 HE3 TRP B 18 7.775 -0.283 -2.364 1.00 0.00 H new ATOM 0 HZ2 TRP B 18 9.230 -4.958 -3.226 1.00 0.00 H new ATOM 0 HZ3 TRP B 18 7.279 -2.058 -0.709 1.00 0.00 H new ATOM 0 HH2 TRP B 18 8.137 -4.364 -1.071 1.00 0.00 H new ATOM 949 N GLU B 19 6.432 2.367 -4.252 1.00 0.00 N ATOM 950 CA GLU B 19 5.907 3.589 -3.663 1.00 0.00 C ATOM 951 C GLU B 19 5.959 3.492 -2.136 1.00 0.00 C ATOM 952 O GLU B 19 5.947 2.388 -1.570 1.00 0.00 O ATOM 953 CB GLU B 19 4.465 3.786 -4.176 1.00 0.00 C ATOM 954 CG GLU B 19 3.791 5.056 -3.639 1.00 0.00 C ATOM 955 CD GLU B 19 4.590 6.288 -4.093 1.00 0.00 C ATOM 956 OE1 GLU B 19 4.578 6.631 -5.297 1.00 0.00 O ATOM 957 OE2 GLU B 19 5.370 6.796 -3.255 1.00 0.00 O ATOM 0 H GLU B 19 6.138 1.520 -3.766 1.00 0.00 H new ATOM 0 HA GLU B 19 6.507 4.452 -3.952 1.00 0.00 H new ATOM 0 HB2 GLU B 19 4.478 3.824 -5.265 1.00 0.00 H new ATOM 0 HB3 GLU B 19 3.866 2.920 -3.894 1.00 0.00 H new ATOM 0 HG2 GLU B 19 2.766 5.119 -4.004 1.00 0.00 H new ATOM 0 HG3 GLU B 19 3.741 5.022 -2.551 1.00 0.00 H new ATOM 964 N ARG B 20 5.997 4.641 -1.461 1.00 0.00 N ATOM 965 CA ARG B 20 6.025 4.775 -0.012 1.00 0.00 C ATOM 966 C ARG B 20 4.754 5.481 0.425 1.00 0.00 C ATOM 967 O ARG B 20 4.327 6.454 -0.198 1.00 0.00 O ATOM 968 CB ARG B 20 7.242 5.614 0.410 1.00 0.00 C ATOM 969 CG ARG B 20 7.224 6.011 1.897 1.00 0.00 C ATOM 970 CD ARG B 20 8.546 6.651 2.316 1.00 0.00 C ATOM 971 NE ARG B 20 8.867 7.850 1.530 1.00 0.00 N ATOM 972 CZ ARG B 20 10.081 8.222 1.118 1.00 0.00 C ATOM 973 NH1 ARG B 20 11.165 7.556 1.505 1.00 0.00 N ATOM 974 NH2 ARG B 20 10.218 9.257 0.307 1.00 0.00 N ATOM 0 H ARG B 20 6.010 5.544 -1.936 1.00 0.00 H new ATOM 0 HA ARG B 20 6.094 3.791 0.452 1.00 0.00 H new ATOM 0 HB2 ARG B 20 8.152 5.051 0.203 1.00 0.00 H new ATOM 0 HB3 ARG B 20 7.280 6.517 -0.199 1.00 0.00 H new ATOM 0 HG2 ARG B 20 6.406 6.708 2.080 1.00 0.00 H new ATOM 0 HG3 ARG B 20 7.034 5.129 2.509 1.00 0.00 H new ATOM 0 HD2 ARG B 20 8.499 6.915 3.372 1.00 0.00 H new ATOM 0 HD3 ARG B 20 9.349 5.923 2.205 1.00 0.00 H new ATOM 0 HE ARG B 20 8.088 8.456 1.275 1.00 0.00 H new ATOM 0 HH11 ARG B 20 11.075 6.750 2.124 1.00 0.00 H new ATOM 0 HH12 ARG B 20 12.087 7.851 1.183 1.00 0.00 H new ATOM 0 HH21 ARG B 20 9.395 9.773 -0.005 1.00 0.00 H new ATOM 0 HH22 ARG B 20 11.146 9.540 -0.007 1.00 0.00 H new ATOM 988 N VAL B 21 4.179 4.998 1.518 1.00 0.00 N ATOM 989 CA VAL B 21 2.983 5.563 2.116 1.00 0.00 C ATOM 990 C VAL B 21 3.402 6.059 3.504 1.00 0.00 C ATOM 991 O VAL B 21 4.192 5.382 4.167 1.00 0.00 O ATOM 992 CB VAL B 21 1.885 4.489 2.256 1.00 0.00 C ATOM 993 CG1 VAL B 21 0.575 5.115 2.743 1.00 0.00 C ATOM 994 CG2 VAL B 21 1.629 3.735 0.948 1.00 0.00 C ATOM 0 H VAL B 21 4.540 4.187 2.021 1.00 0.00 H new ATOM 0 HA VAL B 21 2.577 6.366 1.500 1.00 0.00 H new ATOM 0 HB VAL B 21 2.249 3.771 2.991 1.00 0.00 H new ATOM 0 HG11 VAL B 21 -0.186 4.340 2.835 1.00 0.00 H new ATOM 0 HG12 VAL B 21 0.735 5.584 3.714 1.00 0.00 H new ATOM 0 HG13 VAL B 21 0.243 5.867 2.027 1.00 0.00 H new ATOM 0 HG21 VAL B 21 0.847 2.991 1.104 1.00 0.00 H new ATOM 0 HG22 VAL B 21 1.312 4.439 0.178 1.00 0.00 H new ATOM 0 HG23 VAL B 21 2.545 3.237 0.630 1.00 0.00 H new ATOM 1004 N GLU B 22 2.920 7.222 3.946 1.00 0.00 N ATOM 1005 CA GLU B 22 3.209 7.781 5.264 1.00 0.00 C ATOM 1006 C GLU B 22 1.852 8.170 5.863 1.00 0.00 C ATOM 1007 O GLU B 22 1.030 8.779 5.172 1.00 0.00 O ATOM 1008 CB GLU B 22 4.287 8.868 5.238 1.00 0.00 C ATOM 1009 CG GLU B 22 4.003 10.085 4.351 1.00 0.00 C ATOM 1010 CD GLU B 22 4.327 11.410 5.059 1.00 0.00 C ATOM 1011 OE1 GLU B 22 5.398 11.548 5.703 1.00 0.00 O ATOM 1012 OE2 GLU B 22 3.460 12.313 5.018 1.00 0.00 O ATOM 0 H GLU B 22 2.306 7.812 3.385 1.00 0.00 H new ATOM 0 HA GLU B 22 3.682 7.055 5.925 1.00 0.00 H new ATOM 0 HB2 GLU B 22 4.445 9.218 6.258 1.00 0.00 H new ATOM 0 HB3 GLU B 22 5.222 8.415 4.908 1.00 0.00 H new ATOM 0 HG2 GLU B 22 4.591 10.011 3.437 1.00 0.00 H new ATOM 0 HG3 GLU B 22 2.954 10.080 4.056 1.00 0.00 H new ATOM 1019 N SER B 23 1.611 7.803 7.125 1.00 0.00 N ATOM 1020 CA SER B 23 0.352 8.011 7.827 1.00 0.00 C ATOM 1021 C SER B 23 0.516 8.219 9.338 1.00 0.00 C ATOM 1022 O SER B 23 1.582 7.967 9.902 1.00 0.00 O ATOM 1023 CB SER B 23 -0.448 6.708 7.650 1.00 0.00 C ATOM 1024 OG SER B 23 -0.377 6.147 6.347 1.00 0.00 O ATOM 0 H SER B 23 2.313 7.338 7.700 1.00 0.00 H new ATOM 0 HA SER B 23 -0.121 8.905 7.421 1.00 0.00 H new ATOM 0 HB2 SER B 23 -0.085 5.973 8.369 1.00 0.00 H new ATOM 0 HB3 SER B 23 -1.493 6.902 7.892 1.00 0.00 H new ATOM 0 HG SER B 23 -1.204 5.657 6.156 1.00 0.00 H new ATOM 1030 N SER B 24 -0.567 8.577 10.027 1.00 0.00 N ATOM 1031 CA SER B 24 -0.593 8.804 11.466 1.00 0.00 C ATOM 1032 C SER B 24 -0.796 7.532 12.291 1.00 0.00 C ATOM 1033 O SER B 24 -0.260 7.447 13.396 1.00 0.00 O ATOM 1034 CB SER B 24 -1.737 9.766 11.789 1.00 0.00 C ATOM 1035 OG SER B 24 -1.611 10.955 11.036 1.00 0.00 O ATOM 0 H SER B 24 -1.475 8.720 9.584 1.00 0.00 H new ATOM 0 HA SER B 24 0.383 9.209 11.734 1.00 0.00 H new ATOM 0 HB2 SER B 24 -2.693 9.290 11.571 1.00 0.00 H new ATOM 0 HB3 SER B 24 -1.733 10.001 12.853 1.00 0.00 H new ATOM 0 HG SER B 24 -2.351 11.559 11.253 1.00 0.00 H new ATOM 1041 N GLU B 25 -1.540 6.539 11.797 1.00 0.00 N ATOM 1042 CA GLU B 25 -1.830 5.288 12.505 1.00 0.00 C ATOM 1043 C GLU B 25 -0.953 4.121 12.028 1.00 0.00 C ATOM 1044 O GLU B 25 -0.871 3.089 12.700 1.00 0.00 O ATOM 1045 CB GLU B 25 -3.337 4.992 12.365 1.00 0.00 C ATOM 1046 CG GLU B 25 -3.969 4.300 13.583 1.00 0.00 C ATOM 1047 CD GLU B 25 -5.348 4.887 13.916 1.00 0.00 C ATOM 1048 OE1 GLU B 25 -6.247 4.902 13.043 1.00 0.00 O ATOM 1049 OE2 GLU B 25 -5.522 5.402 15.042 1.00 0.00 O ATOM 0 H GLU B 25 -1.968 6.583 10.872 1.00 0.00 H new ATOM 0 HA GLU B 25 -1.581 5.406 13.560 1.00 0.00 H new ATOM 0 HB2 GLU B 25 -3.863 5.929 12.183 1.00 0.00 H new ATOM 0 HB3 GLU B 25 -3.491 4.365 11.487 1.00 0.00 H new ATOM 0 HG2 GLU B 25 -4.066 3.232 13.386 1.00 0.00 H new ATOM 0 HG3 GLU B 25 -3.310 4.406 14.445 1.00 0.00 H new ATOM 1056 N PHE B 26 -0.241 4.290 10.909 1.00 0.00 N ATOM 1057 CA PHE B 26 0.650 3.274 10.333 1.00 0.00 C ATOM 1058 C PHE B 26 2.102 3.745 10.317 1.00 0.00 C ATOM 1059 O PHE B 26 3.015 2.920 10.302 1.00 0.00 O ATOM 1060 CB PHE B 26 0.173 2.855 8.940 1.00 0.00 C ATOM 1061 CG PHE B 26 -1.322 2.638 8.849 1.00 0.00 C ATOM 1062 CD1 PHE B 26 -1.955 1.732 9.717 1.00 0.00 C ATOM 1063 CD2 PHE B 26 -2.087 3.379 7.934 1.00 0.00 C ATOM 1064 CE1 PHE B 26 -3.351 1.592 9.698 1.00 0.00 C ATOM 1065 CE2 PHE B 26 -3.482 3.231 7.901 1.00 0.00 C ATOM 1066 CZ PHE B 26 -4.111 2.346 8.790 1.00 0.00 C ATOM 0 H PHE B 26 -0.268 5.153 10.367 1.00 0.00 H new ATOM 0 HA PHE B 26 0.610 2.393 10.974 1.00 0.00 H new ATOM 0 HB2 PHE B 26 0.465 3.620 8.220 1.00 0.00 H new ATOM 0 HB3 PHE B 26 0.683 1.936 8.652 1.00 0.00 H new ATOM 0 HD1 PHE B 26 -1.365 1.141 10.401 1.00 0.00 H new ATOM 0 HD2 PHE B 26 -1.601 4.064 7.255 1.00 0.00 H new ATOM 0 HE1 PHE B 26 -3.838 0.908 10.378 1.00 0.00 H new ATOM 0 HE2 PHE B 26 -4.070 3.797 7.193 1.00 0.00 H new ATOM 0 HZ PHE B 26 -5.186 2.244 8.776 1.00 0.00 H new ATOM 1076 N GLY B 27 2.321 5.059 10.385 1.00 0.00 N ATOM 1077 CA GLY B 27 3.638 5.663 10.399 1.00 0.00 C ATOM 1078 C GLY B 27 4.137 5.720 8.975 1.00 0.00 C ATOM 1079 O GLY B 27 3.895 6.697 8.268 1.00 0.00 O ATOM 0 H GLY B 27 1.565 5.742 10.433 1.00 0.00 H new ATOM 0 HA2 GLY B 27 3.594 6.664 10.828 1.00 0.00 H new ATOM 0 HA3 GLY B 27 4.319 5.080 11.019 1.00 0.00 H new ATOM 1083 N THR B 28 4.827 4.690 8.506 1.00 0.00 N ATOM 1084 CA THR B 28 5.335 4.658 7.138 1.00 0.00 C ATOM 1085 C THR B 28 5.556 3.216 6.702 1.00 0.00 C ATOM 1086 O THR B 28 6.188 2.441 7.433 1.00 0.00 O ATOM 1087 CB THR B 28 6.644 5.467 7.022 1.00 0.00 C ATOM 1088 OG1 THR B 28 6.523 6.767 7.569 1.00 0.00 O ATOM 1089 CG2 THR B 28 7.127 5.626 5.579 1.00 0.00 C ATOM 0 H THR B 28 5.050 3.860 9.055 1.00 0.00 H new ATOM 0 HA THR B 28 4.597 5.116 6.480 1.00 0.00 H new ATOM 0 HB THR B 28 7.370 4.882 7.587 1.00 0.00 H new ATOM 0 HG1 THR B 28 7.375 7.242 7.475 1.00 0.00 H new ATOM 0 HG21 THR B 28 8.051 6.204 5.566 1.00 0.00 H new ATOM 0 HG22 THR B 28 7.308 4.642 5.145 1.00 0.00 H new ATOM 0 HG23 THR B 28 6.366 6.145 4.996 1.00 0.00 H new ATOM 1097 N TYR B 29 5.022 2.840 5.541 1.00 0.00 N ATOM 1098 CA TYR B 29 5.179 1.510 4.970 1.00 0.00 C ATOM 1099 C TYR B 29 5.423 1.650 3.467 1.00 0.00 C ATOM 1100 O TYR B 29 5.370 2.747 2.908 1.00 0.00 O ATOM 1101 CB TYR B 29 4.019 0.578 5.350 1.00 0.00 C ATOM 1102 CG TYR B 29 2.656 0.949 4.809 1.00 0.00 C ATOM 1103 CD1 TYR B 29 1.820 1.800 5.552 1.00 0.00 C ATOM 1104 CD2 TYR B 29 2.216 0.428 3.577 1.00 0.00 C ATOM 1105 CE1 TYR B 29 0.543 2.134 5.074 1.00 0.00 C ATOM 1106 CE2 TYR B 29 0.936 0.752 3.099 1.00 0.00 C ATOM 1107 CZ TYR B 29 0.092 1.597 3.851 1.00 0.00 C ATOM 1108 OH TYR B 29 -1.171 1.846 3.431 1.00 0.00 O ATOM 0 H TYR B 29 4.459 3.464 4.963 1.00 0.00 H new ATOM 0 HA TYR B 29 6.052 1.016 5.396 1.00 0.00 H new ATOM 0 HB2 TYR B 29 4.261 -0.428 5.006 1.00 0.00 H new ATOM 0 HB3 TYR B 29 3.956 0.536 6.437 1.00 0.00 H new ATOM 0 HD1 TYR B 29 2.162 2.199 6.496 1.00 0.00 H new ATOM 0 HD2 TYR B 29 2.861 -0.219 3.001 1.00 0.00 H new ATOM 0 HE1 TYR B 29 -0.091 2.800 5.641 1.00 0.00 H new ATOM 0 HE2 TYR B 29 0.597 0.354 2.154 1.00 0.00 H new ATOM 0 HH TYR B 29 -1.322 1.404 2.570 1.00 0.00 H new ATOM 1118 N TYR B 30 5.696 0.534 2.802 1.00 0.00 N ATOM 1119 CA TYR B 30 5.987 0.480 1.383 1.00 0.00 C ATOM 1120 C TYR B 30 5.121 -0.600 0.763 1.00 0.00 C ATOM 1121 O TYR B 30 4.914 -1.650 1.383 1.00 0.00 O ATOM 1122 CB TYR B 30 7.474 0.127 1.214 1.00 0.00 C ATOM 1123 CG TYR B 30 8.418 0.937 2.085 1.00 0.00 C ATOM 1124 CD1 TYR B 30 8.890 2.179 1.628 1.00 0.00 C ATOM 1125 CD2 TYR B 30 8.761 0.486 3.377 1.00 0.00 C ATOM 1126 CE1 TYR B 30 9.671 2.988 2.471 1.00 0.00 C ATOM 1127 CE2 TYR B 30 9.499 1.315 4.242 1.00 0.00 C ATOM 1128 CZ TYR B 30 9.942 2.579 3.796 1.00 0.00 C ATOM 1129 OH TYR B 30 10.623 3.410 4.632 1.00 0.00 O ATOM 0 H TYR B 30 5.721 -0.381 3.252 1.00 0.00 H new ATOM 0 HA TYR B 30 5.781 1.434 0.897 1.00 0.00 H new ATOM 0 HB2 TYR B 30 7.611 -0.931 1.439 1.00 0.00 H new ATOM 0 HB3 TYR B 30 7.752 0.270 0.170 1.00 0.00 H new ATOM 0 HD1 TYR B 30 8.653 2.512 0.628 1.00 0.00 H new ATOM 0 HD2 TYR B 30 8.457 -0.498 3.703 1.00 0.00 H new ATOM 0 HE1 TYR B 30 10.065 3.925 2.105 1.00 0.00 H new ATOM 0 HE2 TYR B 30 9.726 0.985 5.245 1.00 0.00 H new ATOM 0 HH TYR B 30 10.726 2.981 5.507 1.00 0.00 H new ATOM 1139 N VAL B 31 4.642 -0.368 -0.453 1.00 0.00 N ATOM 1140 CA VAL B 31 3.816 -1.335 -1.167 1.00 0.00 C ATOM 1141 C VAL B 31 4.530 -1.721 -2.450 1.00 0.00 C ATOM 1142 O VAL B 31 5.021 -0.867 -3.186 1.00 0.00 O ATOM 1143 CB VAL B 31 2.394 -0.816 -1.446 1.00 0.00 C ATOM 1144 CG1 VAL B 31 1.519 -1.938 -2.030 1.00 0.00 C ATOM 1145 CG2 VAL B 31 1.710 -0.348 -0.159 1.00 0.00 C ATOM 0 H VAL B 31 4.814 0.493 -0.971 1.00 0.00 H new ATOM 0 HA VAL B 31 3.683 -2.213 -0.535 1.00 0.00 H new ATOM 0 HB VAL B 31 2.494 0.013 -2.146 1.00 0.00 H new ATOM 0 HG11 VAL B 31 0.517 -1.555 -2.222 1.00 0.00 H new ATOM 0 HG12 VAL B 31 1.957 -2.292 -2.963 1.00 0.00 H new ATOM 0 HG13 VAL B 31 1.463 -2.763 -1.319 1.00 0.00 H new ATOM 0 HG21 VAL B 31 0.708 0.013 -0.390 1.00 0.00 H new ATOM 0 HG22 VAL B 31 1.644 -1.181 0.541 1.00 0.00 H new ATOM 0 HG23 VAL B 31 2.291 0.458 0.290 1.00 0.00 H new ATOM 1155 N ASP B 32 4.598 -3.026 -2.674 1.00 0.00 N ATOM 1156 CA ASP B 32 5.198 -3.640 -3.837 1.00 0.00 C ATOM 1157 C ASP B 32 4.084 -3.831 -4.841 1.00 0.00 C ATOM 1158 O ASP B 32 3.188 -4.655 -4.615 1.00 0.00 O ATOM 1159 CB ASP B 32 5.708 -5.052 -3.505 1.00 0.00 C ATOM 1160 CG ASP B 32 6.135 -5.801 -4.767 1.00 0.00 C ATOM 1161 OD1 ASP B 32 6.570 -5.159 -5.748 1.00 0.00 O ATOM 1162 OD2 ASP B 32 5.924 -7.036 -4.793 1.00 0.00 O ATOM 0 H ASP B 32 4.219 -3.710 -2.019 1.00 0.00 H new ATOM 0 HA ASP B 32 6.020 -3.019 -4.194 1.00 0.00 H new ATOM 0 HB2 ASP B 32 6.551 -4.984 -2.818 1.00 0.00 H new ATOM 0 HB3 ASP B 32 4.925 -5.613 -2.994 1.00 0.00 H new ATOM 1167 N HIS B 33 4.087 -3.065 -5.924 1.00 0.00 N ATOM 1168 CA HIS B 33 3.046 -3.245 -6.919 1.00 0.00 C ATOM 1169 C HIS B 33 3.292 -4.523 -7.736 1.00 0.00 C ATOM 1170 O HIS B 33 2.369 -4.972 -8.407 1.00 0.00 O ATOM 1171 CB HIS B 33 2.896 -1.987 -7.782 1.00 0.00 C ATOM 1172 CG HIS B 33 1.640 -1.214 -7.445 1.00 0.00 C ATOM 1173 ND1 HIS B 33 0.347 -1.541 -7.867 1.00 0.00 N ATOM 1174 CD2 HIS B 33 1.568 -0.121 -6.630 1.00 0.00 C ATOM 1175 CE1 HIS B 33 -0.451 -0.571 -7.395 1.00 0.00 C ATOM 1176 NE2 HIS B 33 0.250 0.274 -6.622 1.00 0.00 N ATOM 0 H HIS B 33 4.773 -2.339 -6.130 1.00 0.00 H new ATOM 0 HA HIS B 33 2.089 -3.384 -6.417 1.00 0.00 H new ATOM 0 HB2 HIS B 33 3.765 -1.345 -7.641 1.00 0.00 H new ATOM 0 HB3 HIS B 33 2.876 -2.270 -8.834 1.00 0.00 H new ATOM 0 HD2 HIS B 33 2.385 0.342 -6.097 1.00 0.00 H new ATOM 0 HE1 HIS B 33 -1.506 -0.483 -7.607 1.00 0.00 H new ATOM 0 HE2 HIS B 33 -0.130 1.073 -6.115 1.00 0.00 H new ATOM 1184 N THR B 34 4.463 -5.169 -7.652 1.00 0.00 N ATOM 1185 CA THR B 34 4.764 -6.380 -8.409 1.00 0.00 C ATOM 1186 C THR B 34 3.888 -7.540 -7.937 1.00 0.00 C ATOM 1187 O THR B 34 3.332 -8.286 -8.753 1.00 0.00 O ATOM 1188 CB THR B 34 6.252 -6.771 -8.246 1.00 0.00 C ATOM 1189 OG1 THR B 34 7.108 -5.643 -8.244 1.00 0.00 O ATOM 1190 CG2 THR B 34 6.710 -7.751 -9.326 1.00 0.00 C ATOM 0 H THR B 34 5.228 -4.860 -7.052 1.00 0.00 H new ATOM 0 HA THR B 34 4.559 -6.175 -9.460 1.00 0.00 H new ATOM 0 HB THR B 34 6.321 -7.260 -7.274 1.00 0.00 H new ATOM 0 HG1 THR B 34 7.328 -5.401 -7.320 1.00 0.00 H new ATOM 0 HG21 THR B 34 7.761 -7.997 -9.172 1.00 0.00 H new ATOM 0 HG22 THR B 34 6.112 -8.660 -9.269 1.00 0.00 H new ATOM 0 HG23 THR B 34 6.585 -7.295 -10.308 1.00 0.00 H new ATOM 1198 N ASN B 35 3.697 -7.656 -6.620 1.00 0.00 N ATOM 1199 CA ASN B 35 2.932 -8.723 -5.986 1.00 0.00 C ATOM 1200 C ASN B 35 1.794 -8.240 -5.099 1.00 0.00 C ATOM 1201 O ASN B 35 1.069 -9.074 -4.553 1.00 0.00 O ATOM 1202 CB ASN B 35 3.907 -9.578 -5.175 1.00 0.00 C ATOM 1203 CG ASN B 35 4.904 -10.287 -6.072 1.00 0.00 C ATOM 1204 OD1 ASN B 35 4.562 -11.291 -6.698 1.00 0.00 O ATOM 1205 ND2 ASN B 35 6.109 -9.759 -6.188 1.00 0.00 N ATOM 0 H ASN B 35 4.083 -6.990 -5.951 1.00 0.00 H new ATOM 0 HA ASN B 35 2.449 -9.295 -6.778 1.00 0.00 H new ATOM 0 HB2 ASN B 35 4.440 -8.948 -4.464 1.00 0.00 H new ATOM 0 HB3 ASN B 35 3.351 -10.314 -4.594 1.00 0.00 H new ATOM 0 HD21 ASN B 35 6.794 -10.184 -6.813 1.00 0.00 H new ATOM 0 HD22 ASN B 35 6.355 -8.926 -5.652 1.00 0.00 H new ATOM 1212 N LYS B 36 1.568 -6.927 -5.001 1.00 0.00 N ATOM 1213 CA LYS B 36 0.521 -6.320 -4.179 1.00 0.00 C ATOM 1214 C LYS B 36 0.731 -6.711 -2.716 1.00 0.00 C ATOM 1215 O LYS B 36 -0.185 -7.266 -2.095 1.00 0.00 O ATOM 1216 CB LYS B 36 -0.889 -6.671 -4.718 1.00 0.00 C ATOM 1217 CG LYS B 36 -1.144 -6.272 -6.175 1.00 0.00 C ATOM 1218 CD LYS B 36 -0.935 -4.803 -6.549 1.00 0.00 C ATOM 1219 CE LYS B 36 -1.190 -4.531 -8.033 1.00 0.00 C ATOM 1220 NZ LYS B 36 -0.311 -5.265 -8.969 1.00 0.00 N ATOM 0 H LYS B 36 2.125 -6.238 -5.507 1.00 0.00 H new ATOM 0 HA LYS B 36 0.590 -5.234 -4.236 1.00 0.00 H new ATOM 0 HB2 LYS B 36 -1.042 -7.746 -4.619 1.00 0.00 H new ATOM 0 HB3 LYS B 36 -1.634 -6.184 -4.088 1.00 0.00 H new ATOM 0 HG2 LYS B 36 -0.495 -6.877 -6.808 1.00 0.00 H new ATOM 0 HG3 LYS B 36 -2.171 -6.540 -6.423 1.00 0.00 H new ATOM 0 HD2 LYS B 36 -1.600 -4.181 -5.950 1.00 0.00 H new ATOM 0 HD3 LYS B 36 0.085 -4.510 -6.300 1.00 0.00 H new ATOM 0 HE2 LYS B 36 -2.226 -4.784 -8.259 1.00 0.00 H new ATOM 0 HE3 LYS B 36 -1.075 -3.462 -8.215 1.00 0.00 H new ATOM 0 HZ1 LYS B 36 -0.582 -5.041 -9.948 1.00 0.00 H new ATOM 0 HZ2 LYS B 36 0.677 -4.983 -8.811 1.00 0.00 H new ATOM 0 HZ3 LYS B 36 -0.409 -6.288 -8.808 1.00 0.00 H new ATOM 1234 N ARG B 37 1.944 -6.508 -2.181 1.00 0.00 N ATOM 1235 CA ARG B 37 2.258 -6.833 -0.789 1.00 0.00 C ATOM 1236 C ARG B 37 2.753 -5.572 -0.109 1.00 0.00 C ATOM 1237 O ARG B 37 3.401 -4.743 -0.747 1.00 0.00 O ATOM 1238 CB ARG B 37 3.290 -7.965 -0.676 1.00 0.00 C ATOM 1239 CG ARG B 37 2.763 -9.286 -1.256 1.00 0.00 C ATOM 1240 CD ARG B 37 3.574 -10.503 -0.796 1.00 0.00 C ATOM 1241 NE ARG B 37 4.971 -10.434 -1.241 1.00 0.00 N ATOM 1242 CZ ARG B 37 5.894 -11.387 -1.099 1.00 0.00 C ATOM 1243 NH1 ARG B 37 5.611 -12.569 -0.551 1.00 0.00 N ATOM 1244 NH2 ARG B 37 7.122 -11.133 -1.521 1.00 0.00 N ATOM 0 H ARG B 37 2.729 -6.116 -2.701 1.00 0.00 H new ATOM 0 HA ARG B 37 1.357 -7.197 -0.296 1.00 0.00 H new ATOM 0 HB2 ARG B 37 4.202 -7.678 -1.200 1.00 0.00 H new ATOM 0 HB3 ARG B 37 3.556 -8.110 0.371 1.00 0.00 H new ATOM 0 HG2 ARG B 37 1.722 -9.417 -0.962 1.00 0.00 H new ATOM 0 HG3 ARG B 37 2.782 -9.233 -2.345 1.00 0.00 H new ATOM 0 HD2 ARG B 37 3.543 -10.569 0.292 1.00 0.00 H new ATOM 0 HD3 ARG B 37 3.115 -11.412 -1.184 1.00 0.00 H new ATOM 0 HE ARG B 37 5.265 -9.574 -1.704 1.00 0.00 H new ATOM 0 HH11 ARG B 37 4.665 -12.767 -0.225 1.00 0.00 H new ATOM 0 HH12 ARG B 37 6.341 -13.276 -0.458 1.00 0.00 H new ATOM 0 HH21 ARG B 37 7.340 -10.229 -1.941 1.00 0.00 H new ATOM 0 HH22 ARG B 37 7.850 -11.841 -1.427 1.00 0.00 H new ATOM 1258 N ALA B 38 2.445 -5.421 1.176 1.00 0.00 N ATOM 1259 CA ALA B 38 2.834 -4.278 1.981 1.00 0.00 C ATOM 1260 C ALA B 38 3.908 -4.760 2.954 1.00 0.00 C ATOM 1261 O ALA B 38 3.754 -5.809 3.585 1.00 0.00 O ATOM 1262 CB ALA B 38 1.607 -3.654 2.674 1.00 0.00 C ATOM 0 H ALA B 38 1.903 -6.112 1.696 1.00 0.00 H new ATOM 0 HA ALA B 38 3.249 -3.476 1.370 1.00 0.00 H new ATOM 0 HB1 ALA B 38 1.923 -2.799 3.272 1.00 0.00 H new ATOM 0 HB2 ALA B 38 0.891 -3.325 1.920 1.00 0.00 H new ATOM 0 HB3 ALA B 38 1.138 -4.396 3.321 1.00 0.00 H new ATOM 1268 N GLN B 39 5.011 -4.023 3.043 1.00 0.00 N ATOM 1269 CA GLN B 39 6.132 -4.319 3.925 1.00 0.00 C ATOM 1270 C GLN B 39 6.551 -3.025 4.618 1.00 0.00 C ATOM 1271 O GLN B 39 6.262 -1.926 4.145 1.00 0.00 O ATOM 1272 CB GLN B 39 7.284 -5.026 3.182 1.00 0.00 C ATOM 1273 CG GLN B 39 7.910 -4.271 2.002 1.00 0.00 C ATOM 1274 CD GLN B 39 9.152 -5.016 1.501 1.00 0.00 C ATOM 1275 OE1 GLN B 39 9.096 -6.183 1.114 1.00 0.00 O ATOM 1276 NE2 GLN B 39 10.313 -4.393 1.511 1.00 0.00 N ATOM 0 H GLN B 39 5.152 -3.180 2.487 1.00 0.00 H new ATOM 0 HA GLN B 39 5.828 -5.034 4.689 1.00 0.00 H new ATOM 0 HB2 GLN B 39 8.072 -5.243 3.904 1.00 0.00 H new ATOM 0 HB3 GLN B 39 6.915 -5.984 2.816 1.00 0.00 H new ATOM 0 HG2 GLN B 39 7.184 -4.175 1.195 1.00 0.00 H new ATOM 0 HG3 GLN B 39 8.181 -3.261 2.309 1.00 0.00 H new ATOM 0 HE21 GLN B 39 10.370 -3.426 1.830 1.00 0.00 H new ATOM 0 HE22 GLN B 39 11.155 -4.878 1.200 1.00 0.00 H new ATOM 1285 N TYR B 40 7.222 -3.137 5.759 1.00 0.00 N ATOM 1286 CA TYR B 40 7.689 -2.007 6.558 1.00 0.00 C ATOM 1287 C TYR B 40 9.207 -1.807 6.385 1.00 0.00 C ATOM 1288 O TYR B 40 9.809 -0.964 7.050 1.00 0.00 O ATOM 1289 CB TYR B 40 7.307 -2.253 8.029 1.00 0.00 C ATOM 1290 CG TYR B 40 5.830 -2.230 8.440 1.00 0.00 C ATOM 1291 CD1 TYR B 40 4.745 -2.187 7.533 1.00 0.00 C ATOM 1292 CD2 TYR B 40 5.547 -2.229 9.818 1.00 0.00 C ATOM 1293 CE1 TYR B 40 3.418 -2.149 7.998 1.00 0.00 C ATOM 1294 CE2 TYR B 40 4.230 -2.152 10.296 1.00 0.00 C ATOM 1295 CZ TYR B 40 3.157 -2.093 9.385 1.00 0.00 C ATOM 1296 OH TYR B 40 1.883 -1.958 9.839 1.00 0.00 O ATOM 0 H TYR B 40 7.463 -4.041 6.166 1.00 0.00 H new ATOM 0 HA TYR B 40 7.212 -1.088 6.219 1.00 0.00 H new ATOM 0 HB2 TYR B 40 7.710 -3.225 8.313 1.00 0.00 H new ATOM 0 HB3 TYR B 40 7.825 -1.506 8.630 1.00 0.00 H new ATOM 0 HD1 TYR B 40 4.938 -2.183 6.470 1.00 0.00 H new ATOM 0 HD2 TYR B 40 6.362 -2.289 10.524 1.00 0.00 H new ATOM 0 HE1 TYR B 40 2.599 -2.163 7.294 1.00 0.00 H new ATOM 0 HE2 TYR B 40 4.039 -2.138 11.359 1.00 0.00 H new ATOM 0 HH TYR B 40 1.885 -1.938 10.819 1.00 0.00 H new ATOM 1306 N ARG B 41 9.858 -2.597 5.527 1.00 0.00 N ATOM 1307 CA ARG B 41 11.291 -2.548 5.236 1.00 0.00 C ATOM 1308 C ARG B 41 11.501 -1.901 3.875 1.00 0.00 C ATOM 1309 O ARG B 41 10.581 -1.928 3.062 1.00 0.00 O ATOM 1310 CB ARG B 41 11.839 -3.985 5.214 1.00 0.00 C ATOM 1311 CG ARG B 41 11.671 -4.721 6.550 1.00 0.00 C ATOM 1312 CD ARG B 41 12.247 -4.015 7.784 1.00 0.00 C ATOM 1313 NE ARG B 41 13.677 -3.688 7.660 1.00 0.00 N ATOM 1314 CZ ARG B 41 14.463 -3.274 8.659 1.00 0.00 C ATOM 1315 NH1 ARG B 41 13.977 -3.173 9.894 1.00 0.00 N ATOM 1316 NH2 ARG B 41 15.730 -2.953 8.423 1.00 0.00 N ATOM 0 H ARG B 41 9.377 -3.321 4.993 1.00 0.00 H new ATOM 0 HA ARG B 41 11.811 -1.966 5.997 1.00 0.00 H new ATOM 0 HB2 ARG B 41 11.331 -4.548 4.431 1.00 0.00 H new ATOM 0 HB3 ARG B 41 12.897 -3.959 4.952 1.00 0.00 H new ATOM 0 HG2 ARG B 41 10.607 -4.891 6.717 1.00 0.00 H new ATOM 0 HG3 ARG B 41 12.141 -5.701 6.464 1.00 0.00 H new ATOM 0 HD2 ARG B 41 11.687 -3.097 7.962 1.00 0.00 H new ATOM 0 HD3 ARG B 41 12.102 -4.651 8.657 1.00 0.00 H new ATOM 0 HE ARG B 41 14.102 -3.785 6.738 1.00 0.00 H new ATOM 0 HH11 ARG B 41 13.003 -3.412 10.080 1.00 0.00 H new ATOM 0 HH12 ARG B 41 14.579 -2.857 10.655 1.00 0.00 H new ATOM 0 HH21 ARG B 41 16.106 -3.022 7.477 1.00 0.00 H new ATOM 0 HH22 ARG B 41 16.327 -2.637 9.187 1.00 0.00 H new ATOM 1330 N HIS B 42 12.678 -1.326 3.630 1.00 0.00 N ATOM 1331 CA HIS B 42 13.001 -0.687 2.352 1.00 0.00 C ATOM 1332 C HIS B 42 13.114 -1.789 1.286 1.00 0.00 C ATOM 1333 O HIS B 42 13.517 -2.905 1.654 1.00 0.00 O ATOM 1334 CB HIS B 42 14.328 0.083 2.491 1.00 0.00 C ATOM 1335 CG HIS B 42 14.420 1.298 1.608 1.00 0.00 C ATOM 1336 ND1 HIS B 42 15.248 1.441 0.490 1.00 0.00 N ATOM 1337 CD2 HIS B 42 13.712 2.448 1.803 1.00 0.00 C ATOM 1338 CE1 HIS B 42 15.013 2.688 0.038 1.00 0.00 C ATOM 1339 NE2 HIS B 42 14.107 3.311 0.810 1.00 0.00 N ATOM 0 H HIS B 42 13.436 -1.289 4.312 1.00 0.00 H new ATOM 0 HA HIS B 42 12.226 0.022 2.060 1.00 0.00 H new ATOM 0 HB2 HIS B 42 14.452 0.390 3.530 1.00 0.00 H new ATOM 0 HB3 HIS B 42 15.154 -0.589 2.256 1.00 0.00 H new ATOM 0 HD2 HIS B 42 12.988 2.641 2.581 1.00 0.00 H new ATOM 0 HE1 HIS B 42 15.488 3.127 -0.827 1.00 0.00 H new ATOM 0 HE2 HIS B 42 13.769 4.265 0.681 1.00 0.00 H new ATOM 1347 N PRO B 43 12.805 -1.552 0.000 1.00 0.00 N ATOM 1348 CA PRO B 43 12.912 -2.607 -0.998 1.00 0.00 C ATOM 1349 C PRO B 43 14.382 -2.920 -1.283 1.00 0.00 C ATOM 1350 O PRO B 43 15.264 -2.098 -1.015 1.00 0.00 O ATOM 1351 CB PRO B 43 12.141 -2.116 -2.218 1.00 0.00 C ATOM 1352 CG PRO B 43 12.113 -0.602 -2.088 1.00 0.00 C ATOM 1353 CD PRO B 43 12.328 -0.313 -0.600 1.00 0.00 C ATOM 0 HA PRO B 43 12.484 -3.551 -0.660 1.00 0.00 H new ATOM 0 HB2 PRO B 43 12.630 -2.423 -3.143 1.00 0.00 H new ATOM 0 HB3 PRO B 43 11.132 -2.528 -2.239 1.00 0.00 H new ATOM 0 HG2 PRO B 43 12.894 -0.142 -2.694 1.00 0.00 H new ATOM 0 HG3 PRO B 43 11.162 -0.196 -2.433 1.00 0.00 H new ATOM 0 HD2 PRO B 43 13.053 0.489 -0.462 1.00 0.00 H new ATOM 0 HD3 PRO B 43 11.400 0.013 -0.130 1.00 0.00 H new