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 30 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 42 HIS : no HD1:sc= -0.899 X(o=-0.9,f=-1.1) USER MOD Set 2.1: A 29 TYR OH : rot 130:sc= 0 USER MOD Set 2.2: A 40 TYR OH : rot 43:sc= 0.583 USER MOD Set 2.3: B 33 HIS : no HD1:sc= 0.224 K(o=0.81,f=-2.3) USER MOD Set 3.1: A 33 HIS : no HD1:sc= -1.45 K(o=-0.2,f=-9.7!) USER MOD Set 3.2: B 29 TYR OH : rot 180:sc= -0.0317 USER MOD Set 3.3: B 40 TYR OH : rot 37:sc= 1.28 USER MOD Single : A 23 SER OG : rot -100:sc= 0.184 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 ASN : amide:sc= 0.825 K(o=0.83,f=0) USER MOD Single : A 36 LYS NZ :NH3+ -154:sc= -0.16 (180deg=-0.766) USER MOD Single : A 39 GLN : amide:sc= 0.986 K(o=0.99,f=0) USER MOD Single : B 23 SER OG : rot -100:sc= 0.342 USER MOD Single : B 24 SER OG : rot 180:sc= 0 USER MOD Single : B 28 THR OG1 : rot 180:sc= -0.0286 USER MOD Single : B 30 TYR OH : rot 180:sc= 0 USER MOD Single : B 34 THR OG1 : rot 180:sc= 0 USER MOD Single : B 35 ASN : amide:sc= 0.92 K(o=0.92,f=0) USER MOD Single : B 36 LYS NZ :NH3+ -167:sc= -0.145 (180deg=-0.366) USER MOD Single : B 39 GLN : amide:sc= 0.464 K(o=0.46,f=-0.043) USER MOD Single : B 42 HIS : no HD1:sc= -0.73 X(o=-0.73,f=-0.84) USER MOD ----------------------------------------------------------------- ATOM 160 N LEU A 14 -13.515 4.186 4.585 1.00 0.00 N ATOM 161 CA LEU A 14 -12.967 2.831 4.507 1.00 0.00 C ATOM 162 C LEU A 14 -13.077 2.213 5.903 1.00 0.00 C ATOM 163 O LEU A 14 -13.228 2.945 6.888 1.00 0.00 O ATOM 164 CB LEU A 14 -11.482 2.868 4.084 1.00 0.00 C ATOM 165 CG LEU A 14 -11.274 2.832 2.564 1.00 0.00 C ATOM 166 CD1 LEU A 14 -9.832 3.193 2.196 1.00 0.00 C ATOM 167 CD2 LEU A 14 -11.553 1.453 1.967 1.00 0.00 C ATOM 0 HA LEU A 14 -13.517 2.248 3.769 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -11.022 3.772 4.484 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -10.964 2.021 4.533 1.00 0.00 H new ATOM 0 HG LEU A 14 -11.978 3.558 2.158 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -9.714 3.159 1.113 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -9.605 4.197 2.555 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -9.149 2.480 2.658 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -11.391 1.483 0.890 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -10.882 0.720 2.415 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -12.586 1.171 2.171 1.00 0.00 H new ATOM 179 N PRO A 15 -12.992 0.880 6.033 1.00 0.00 N ATOM 180 CA PRO A 15 -13.066 0.261 7.343 1.00 0.00 C ATOM 181 C PRO A 15 -11.833 0.639 8.183 1.00 0.00 C ATOM 182 O PRO A 15 -10.802 1.043 7.627 1.00 0.00 O ATOM 183 CB PRO A 15 -13.200 -1.237 7.090 1.00 0.00 C ATOM 184 CG PRO A 15 -12.619 -1.444 5.698 1.00 0.00 C ATOM 185 CD PRO A 15 -12.826 -0.116 4.985 1.00 0.00 C ATOM 0 HA PRO A 15 -13.919 0.607 7.927 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -12.656 -1.816 7.837 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -14.241 -1.555 7.136 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -11.562 -1.706 5.746 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -13.125 -2.256 5.176 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -11.973 0.124 4.351 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -13.703 -0.153 4.339 1.00 0.00 H new ATOM 193 N PRO A 16 -11.924 0.515 9.517 1.00 0.00 N ATOM 194 CA PRO A 16 -10.839 0.834 10.427 1.00 0.00 C ATOM 195 C PRO A 16 -9.669 -0.101 10.146 1.00 0.00 C ATOM 196 O PRO A 16 -9.765 -1.310 10.363 1.00 0.00 O ATOM 197 CB PRO A 16 -11.410 0.673 11.841 1.00 0.00 C ATOM 198 CG PRO A 16 -12.594 -0.272 11.660 1.00 0.00 C ATOM 199 CD PRO A 16 -13.085 0.049 10.252 1.00 0.00 C ATOM 0 HA PRO A 16 -10.458 1.848 10.307 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -10.670 0.258 12.525 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -11.724 1.631 12.255 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -12.294 -1.316 11.753 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -13.368 -0.095 12.406 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -13.517 -0.833 9.779 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -13.863 0.812 10.275 1.00 0.00 H new ATOM 207 N GLY A 17 -8.588 0.453 9.603 1.00 0.00 N ATOM 208 CA GLY A 17 -7.379 -0.275 9.277 1.00 0.00 C ATOM 209 C GLY A 17 -7.055 -0.309 7.794 1.00 0.00 C ATOM 210 O GLY A 17 -5.941 -0.709 7.456 1.00 0.00 O ATOM 0 H GLY A 17 -8.534 1.446 9.374 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -6.542 0.175 9.810 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -7.475 -1.298 9.640 1.00 0.00 H new ATOM 214 N TRP A 18 -7.990 0.040 6.911 1.00 0.00 N ATOM 215 CA TRP A 18 -7.726 0.068 5.479 1.00 0.00 C ATOM 216 C TRP A 18 -7.377 1.501 5.119 1.00 0.00 C ATOM 217 O TRP A 18 -7.887 2.439 5.735 1.00 0.00 O ATOM 218 CB TRP A 18 -8.939 -0.392 4.675 1.00 0.00 C ATOM 219 CG TRP A 18 -8.953 -1.853 4.376 1.00 0.00 C ATOM 220 CD1 TRP A 18 -9.373 -2.819 5.218 1.00 0.00 C ATOM 221 CD2 TRP A 18 -8.545 -2.529 3.148 1.00 0.00 C ATOM 222 NE1 TRP A 18 -9.302 -4.037 4.578 1.00 0.00 N ATOM 223 CE2 TRP A 18 -8.823 -3.918 3.289 1.00 0.00 C ATOM 224 CE3 TRP A 18 -8.013 -2.101 1.913 1.00 0.00 C ATOM 225 CZ2 TRP A 18 -8.620 -4.827 2.239 1.00 0.00 C ATOM 226 CZ3 TRP A 18 -7.758 -3.008 0.866 1.00 0.00 C ATOM 227 CH2 TRP A 18 -8.064 -4.373 1.028 1.00 0.00 C ATOM 0 H TRP A 18 -8.940 0.308 7.167 1.00 0.00 H new ATOM 0 HA TRP A 18 -6.910 -0.614 5.239 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -9.844 -0.136 5.225 1.00 0.00 H new ATOM 0 HB3 TRP A 18 -8.970 0.160 3.736 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -9.711 -2.663 6.232 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -9.572 -4.923 5.006 1.00 0.00 H new ATOM 0 HE3 TRP A 18 -7.796 -1.053 1.767 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -8.888 -5.866 2.359 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -7.328 -2.657 -0.060 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -7.873 -5.070 0.225 1.00 0.00 H new ATOM 238 N GLU A 19 -6.556 1.679 4.087 1.00 0.00 N ATOM 239 CA GLU A 19 -6.151 3.005 3.652 1.00 0.00 C ATOM 240 C GLU A 19 -6.231 3.128 2.136 1.00 0.00 C ATOM 241 O GLU A 19 -6.055 2.138 1.416 1.00 0.00 O ATOM 242 CB GLU A 19 -4.727 3.287 4.173 1.00 0.00 C ATOM 243 CG GLU A 19 -4.270 4.740 3.970 1.00 0.00 C ATOM 244 CD GLU A 19 -5.258 5.705 4.626 1.00 0.00 C ATOM 245 OE1 GLU A 19 -6.271 6.046 3.971 1.00 0.00 O ATOM 246 OE2 GLU A 19 -5.113 5.987 5.837 1.00 0.00 O ATOM 0 H GLU A 19 -6.159 0.917 3.538 1.00 0.00 H new ATOM 0 HA GLU A 19 -6.831 3.751 4.064 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -4.685 3.047 5.236 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -4.027 2.622 3.668 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -3.277 4.879 4.398 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -4.191 4.958 2.905 1.00 0.00 H new ATOM 253 N ARG A 20 -6.533 4.338 1.662 1.00 0.00 N ATOM 254 CA ARG A 20 -6.630 4.685 0.254 1.00 0.00 C ATOM 255 C ARG A 20 -5.360 5.449 -0.061 1.00 0.00 C ATOM 256 O ARG A 20 -4.998 6.391 0.648 1.00 0.00 O ATOM 257 CB ARG A 20 -7.836 5.590 -0.044 1.00 0.00 C ATOM 258 CG ARG A 20 -8.106 5.668 -1.555 1.00 0.00 C ATOM 259 CD ARG A 20 -9.083 6.800 -1.882 1.00 0.00 C ATOM 260 NE ARG A 20 -8.380 8.059 -2.205 1.00 0.00 N ATOM 261 CZ ARG A 20 -8.955 9.182 -2.652 1.00 0.00 C ATOM 262 NH1 ARG A 20 -10.276 9.280 -2.694 1.00 0.00 N ATOM 263 NH2 ARG A 20 -8.240 10.228 -3.046 1.00 0.00 N ATOM 0 H ARG A 20 -6.723 5.129 2.277 1.00 0.00 H new ATOM 0 HA ARG A 20 -6.757 3.783 -0.345 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -8.719 5.206 0.467 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -7.650 6.590 0.348 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -7.168 5.827 -2.087 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -8.514 4.719 -1.904 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -9.709 6.507 -2.725 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -9.747 6.963 -1.033 1.00 0.00 H new ATOM 0 HE ARG A 20 -7.368 8.074 -2.076 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -10.855 8.499 -2.386 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -10.713 10.136 -3.035 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -7.221 10.191 -3.013 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -8.709 11.069 -3.382 1.00 0.00 H new ATOM 277 N VAL A 21 -4.692 5.046 -1.124 1.00 0.00 N ATOM 278 CA VAL A 21 -3.468 5.668 -1.582 1.00 0.00 C ATOM 279 C VAL A 21 -3.731 6.236 -2.978 1.00 0.00 C ATOM 280 O VAL A 21 -4.455 5.630 -3.770 1.00 0.00 O ATOM 281 CB VAL A 21 -2.352 4.614 -1.581 1.00 0.00 C ATOM 282 CG1 VAL A 21 -1.021 5.263 -1.969 1.00 0.00 C ATOM 283 CG2 VAL A 21 -2.196 3.914 -0.217 1.00 0.00 C ATOM 0 H VAL A 21 -4.992 4.262 -1.704 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.150 6.483 -0.931 1.00 0.00 H new ATOM 0 HB VAL A 21 -2.634 3.855 -2.311 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -0.234 4.509 -1.966 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -1.104 5.697 -2.966 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -0.776 6.046 -1.252 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -1.393 3.179 -0.275 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -1.956 4.654 0.546 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -3.128 3.413 0.043 1.00 0.00 H new ATOM 293 N GLU A 22 -3.124 7.376 -3.294 1.00 0.00 N ATOM 294 CA GLU A 22 -3.240 8.048 -4.579 1.00 0.00 C ATOM 295 C GLU A 22 -1.823 8.305 -5.097 1.00 0.00 C ATOM 296 O GLU A 22 -0.900 8.506 -4.303 1.00 0.00 O ATOM 297 CB GLU A 22 -4.117 9.301 -4.462 1.00 0.00 C ATOM 298 CG GLU A 22 -3.582 10.377 -3.504 1.00 0.00 C ATOM 299 CD GLU A 22 -4.615 11.472 -3.233 1.00 0.00 C ATOM 300 OE1 GLU A 22 -5.655 11.149 -2.602 1.00 0.00 O ATOM 301 OE2 GLU A 22 -4.358 12.638 -3.625 1.00 0.00 O ATOM 0 H GLU A 22 -2.519 7.872 -2.640 1.00 0.00 H new ATOM 0 HA GLU A 22 -3.754 7.429 -5.314 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -4.231 9.741 -5.453 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -5.111 9.001 -4.130 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -3.293 9.911 -2.562 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -2.683 10.824 -3.928 1.00 0.00 H new ATOM 308 N SER A 23 -1.636 8.265 -6.414 1.00 0.00 N ATOM 309 CA SER A 23 -0.359 8.456 -7.089 1.00 0.00 C ATOM 310 C SER A 23 -0.574 8.880 -8.543 1.00 0.00 C ATOM 311 O SER A 23 -1.667 8.699 -9.082 1.00 0.00 O ATOM 312 CB SER A 23 0.374 7.106 -7.075 1.00 0.00 C ATOM 313 OG SER A 23 -0.485 6.102 -7.586 1.00 0.00 O ATOM 0 H SER A 23 -2.402 8.091 -7.065 1.00 0.00 H new ATOM 0 HA SER A 23 0.213 9.233 -6.582 1.00 0.00 H new ATOM 0 HB2 SER A 23 1.281 7.165 -7.676 1.00 0.00 H new ATOM 0 HB3 SER A 23 0.681 6.856 -6.059 1.00 0.00 H new ATOM 0 HG SER A 23 -0.879 5.599 -6.843 1.00 0.00 H new ATOM 319 N SER A 24 0.463 9.398 -9.200 1.00 0.00 N ATOM 320 CA SER A 24 0.363 9.800 -10.595 1.00 0.00 C ATOM 321 C SER A 24 0.778 8.636 -11.506 1.00 0.00 C ATOM 322 O SER A 24 0.222 8.502 -12.598 1.00 0.00 O ATOM 323 CB SER A 24 1.247 11.028 -10.841 1.00 0.00 C ATOM 324 OG SER A 24 0.854 12.120 -10.017 1.00 0.00 O ATOM 0 H SER A 24 1.382 9.548 -8.784 1.00 0.00 H new ATOM 0 HA SER A 24 -0.669 10.063 -10.826 1.00 0.00 H new ATOM 0 HB2 SER A 24 2.288 10.775 -10.642 1.00 0.00 H new ATOM 0 HB3 SER A 24 1.185 11.320 -11.889 1.00 0.00 H new ATOM 0 HG SER A 24 1.436 12.889 -10.193 1.00 0.00 H new ATOM 330 N GLU A 25 1.671 7.751 -11.041 1.00 0.00 N ATOM 331 CA GLU A 25 2.175 6.620 -11.819 1.00 0.00 C ATOM 332 C GLU A 25 1.300 5.363 -11.776 1.00 0.00 C ATOM 333 O GLU A 25 1.454 4.496 -12.643 1.00 0.00 O ATOM 334 CB GLU A 25 3.598 6.282 -11.340 1.00 0.00 C ATOM 335 CG GLU A 25 4.485 5.756 -12.476 1.00 0.00 C ATOM 336 CD GLU A 25 5.004 6.881 -13.378 1.00 0.00 C ATOM 337 OE1 GLU A 25 4.193 7.612 -13.990 1.00 0.00 O ATOM 338 OE2 GLU A 25 6.244 7.024 -13.459 1.00 0.00 O ATOM 0 H GLU A 25 2.066 7.805 -10.102 1.00 0.00 H new ATOM 0 HA GLU A 25 2.164 6.939 -12.861 1.00 0.00 H new ATOM 0 HB2 GLU A 25 4.055 7.172 -10.908 1.00 0.00 H new ATOM 0 HB3 GLU A 25 3.545 5.535 -10.548 1.00 0.00 H new ATOM 0 HG2 GLU A 25 5.330 5.214 -12.052 1.00 0.00 H new ATOM 0 HG3 GLU A 25 3.918 5.044 -13.076 1.00 0.00 H new ATOM 345 N PHE A 26 0.398 5.253 -10.795 1.00 0.00 N ATOM 346 CA PHE A 26 -0.500 4.108 -10.654 1.00 0.00 C ATOM 347 C PHE A 26 -1.947 4.596 -10.696 1.00 0.00 C ATOM 348 O PHE A 26 -2.759 4.005 -11.410 1.00 0.00 O ATOM 349 CB PHE A 26 -0.182 3.269 -9.404 1.00 0.00 C ATOM 350 CG PHE A 26 1.284 2.908 -9.245 1.00 0.00 C ATOM 351 CD1 PHE A 26 1.822 1.810 -9.944 1.00 0.00 C ATOM 352 CD2 PHE A 26 2.121 3.673 -8.410 1.00 0.00 C ATOM 353 CE1 PHE A 26 3.188 1.501 -9.836 1.00 0.00 C ATOM 354 CE2 PHE A 26 3.485 3.364 -8.303 1.00 0.00 C ATOM 355 CZ PHE A 26 4.023 2.289 -9.026 1.00 0.00 C ATOM 0 H PHE A 26 0.272 5.962 -10.073 1.00 0.00 H new ATOM 0 HA PHE A 26 -0.346 3.429 -11.493 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -0.506 3.819 -8.520 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -0.768 2.350 -9.440 1.00 0.00 H new ATOM 0 HD1 PHE A 26 1.181 1.203 -10.566 1.00 0.00 H new ATOM 0 HD2 PHE A 26 1.711 4.501 -7.850 1.00 0.00 H new ATOM 0 HE1 PHE A 26 3.596 0.659 -10.375 1.00 0.00 H new ATOM 0 HE2 PHE A 26 4.123 3.955 -7.662 1.00 0.00 H new ATOM 0 HZ PHE A 26 5.078 2.067 -8.960 1.00 0.00 H new ATOM 365 N GLY A 27 -2.295 5.654 -9.954 1.00 0.00 N ATOM 366 CA GLY A 27 -3.634 6.228 -9.929 1.00 0.00 C ATOM 367 C GLY A 27 -4.186 6.242 -8.516 1.00 0.00 C ATOM 368 O GLY A 27 -3.780 7.059 -7.694 1.00 0.00 O ATOM 0 H GLY A 27 -1.637 6.140 -9.345 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -3.607 7.244 -10.324 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -4.294 5.651 -10.577 1.00 0.00 H new ATOM 372 N THR A 28 -5.103 5.335 -8.203 1.00 0.00 N ATOM 373 CA THR A 28 -5.719 5.250 -6.882 1.00 0.00 C ATOM 374 C THR A 28 -5.819 3.780 -6.502 1.00 0.00 C ATOM 375 O THR A 28 -6.385 2.980 -7.254 1.00 0.00 O ATOM 376 CB THR A 28 -7.097 5.944 -6.866 1.00 0.00 C ATOM 377 OG1 THR A 28 -7.120 7.125 -7.656 1.00 0.00 O ATOM 378 CG2 THR A 28 -7.523 6.282 -5.433 1.00 0.00 C ATOM 0 H THR A 28 -5.443 4.633 -8.861 1.00 0.00 H new ATOM 0 HA THR A 28 -5.107 5.772 -6.147 1.00 0.00 H new ATOM 0 HB THR A 28 -7.802 5.235 -7.300 1.00 0.00 H new ATOM 0 HG1 THR A 28 -8.012 7.528 -7.616 1.00 0.00 H new ATOM 0 HG21 THR A 28 -8.497 6.770 -5.449 1.00 0.00 H new ATOM 0 HG22 THR A 28 -7.586 5.365 -4.846 1.00 0.00 H new ATOM 0 HG23 THR A 28 -6.789 6.951 -4.983 1.00 0.00 H new ATOM 386 N TYR A 29 -5.254 3.403 -5.360 1.00 0.00 N ATOM 387 CA TYR A 29 -5.271 2.032 -4.890 1.00 0.00 C ATOM 388 C TYR A 29 -5.602 1.967 -3.401 1.00 0.00 C ATOM 389 O TYR A 29 -5.749 2.995 -2.744 1.00 0.00 O ATOM 390 CB TYR A 29 -3.962 1.365 -5.305 1.00 0.00 C ATOM 391 CG TYR A 29 -2.677 1.962 -4.759 1.00 0.00 C ATOM 392 CD1 TYR A 29 -2.127 1.502 -3.548 1.00 0.00 C ATOM 393 CD2 TYR A 29 -1.985 2.926 -5.516 1.00 0.00 C ATOM 394 CE1 TYR A 29 -0.838 1.897 -3.153 1.00 0.00 C ATOM 395 CE2 TYR A 29 -0.714 3.365 -5.107 1.00 0.00 C ATOM 396 CZ TYR A 29 -0.119 2.815 -3.950 1.00 0.00 C ATOM 397 OH TYR A 29 1.146 3.170 -3.614 1.00 0.00 O ATOM 0 H TYR A 29 -4.770 4.047 -4.735 1.00 0.00 H new ATOM 0 HA TYR A 29 -6.073 1.459 -5.356 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -4.004 0.319 -5.002 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -3.906 1.379 -6.393 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -2.701 0.840 -2.917 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -2.432 3.329 -6.413 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -0.401 1.502 -2.248 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -0.194 4.121 -5.676 1.00 0.00 H new ATOM 0 HH TYR A 29 1.731 3.076 -4.395 1.00 0.00 H new ATOM 407 N TYR A 30 -5.719 0.758 -2.853 1.00 0.00 N ATOM 408 CA TYR A 30 -6.071 0.538 -1.458 1.00 0.00 C ATOM 409 C TYR A 30 -5.129 -0.474 -0.816 1.00 0.00 C ATOM 410 O TYR A 30 -4.624 -1.374 -1.497 1.00 0.00 O ATOM 411 CB TYR A 30 -7.518 0.017 -1.402 1.00 0.00 C ATOM 412 CG TYR A 30 -8.556 0.867 -2.117 1.00 0.00 C ATOM 413 CD1 TYR A 30 -8.731 0.762 -3.511 1.00 0.00 C ATOM 414 CD2 TYR A 30 -9.351 1.764 -1.385 1.00 0.00 C ATOM 415 CE1 TYR A 30 -9.688 1.544 -4.176 1.00 0.00 C ATOM 416 CE2 TYR A 30 -10.322 2.545 -2.036 1.00 0.00 C ATOM 417 CZ TYR A 30 -10.496 2.433 -3.435 1.00 0.00 C ATOM 418 OH TYR A 30 -11.443 3.178 -4.061 1.00 0.00 O ATOM 0 H TYR A 30 -5.569 -0.105 -3.376 1.00 0.00 H new ATOM 0 HA TYR A 30 -5.983 1.474 -0.907 1.00 0.00 H new ATOM 0 HB2 TYR A 30 -7.540 -0.985 -1.830 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -7.810 -0.076 -0.356 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -8.121 0.071 -4.075 1.00 0.00 H new ATOM 0 HD2 TYR A 30 -9.216 1.854 -0.317 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -9.805 1.466 -5.247 1.00 0.00 H new ATOM 0 HE2 TYR A 30 -10.934 3.230 -1.468 1.00 0.00 H new ATOM 0 HH TYR A 30 -11.909 3.735 -3.403 1.00 0.00 H new ATOM 428 N VAL A 31 -4.926 -0.369 0.498 1.00 0.00 N ATOM 429 CA VAL A 31 -4.057 -1.280 1.248 1.00 0.00 C ATOM 430 C VAL A 31 -4.754 -1.795 2.508 1.00 0.00 C ATOM 431 O VAL A 31 -5.415 -1.037 3.219 1.00 0.00 O ATOM 432 CB VAL A 31 -2.715 -0.602 1.603 1.00 0.00 C ATOM 433 CG1 VAL A 31 -1.778 -1.581 2.334 1.00 0.00 C ATOM 434 CG2 VAL A 31 -1.993 -0.063 0.361 1.00 0.00 C ATOM 0 H VAL A 31 -5.360 0.352 1.075 1.00 0.00 H new ATOM 0 HA VAL A 31 -3.844 -2.136 0.607 1.00 0.00 H new ATOM 0 HB VAL A 31 -2.959 0.236 2.257 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -0.841 -1.078 2.572 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -2.252 -1.920 3.255 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -1.577 -2.439 1.693 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -1.055 0.405 0.660 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -1.786 -0.885 -0.325 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -2.624 0.674 -0.135 1.00 0.00 H new ATOM 444 N ASP A 32 -4.577 -3.094 2.754 1.00 0.00 N ATOM 445 CA ASP A 32 -5.081 -3.870 3.881 1.00 0.00 C ATOM 446 C ASP A 32 -3.911 -4.016 4.824 1.00 0.00 C ATOM 447 O ASP A 32 -2.963 -4.724 4.503 1.00 0.00 O ATOM 448 CB ASP A 32 -5.509 -5.268 3.393 1.00 0.00 C ATOM 449 CG ASP A 32 -6.174 -6.133 4.465 1.00 0.00 C ATOM 450 OD1 ASP A 32 -5.782 -6.063 5.646 1.00 0.00 O ATOM 451 OD2 ASP A 32 -7.017 -6.990 4.095 1.00 0.00 O ATOM 0 H ASP A 32 -4.033 -3.675 2.116 1.00 0.00 H new ATOM 0 HA ASP A 32 -5.938 -3.390 4.354 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -6.198 -5.153 2.557 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -4.632 -5.792 3.013 1.00 0.00 H new ATOM 456 N HIS A 33 -3.930 -3.326 5.956 1.00 0.00 N ATOM 457 CA HIS A 33 -2.840 -3.415 6.916 1.00 0.00 C ATOM 458 C HIS A 33 -2.837 -4.720 7.714 1.00 0.00 C ATOM 459 O HIS A 33 -1.803 -5.060 8.285 1.00 0.00 O ATOM 460 CB HIS A 33 -2.939 -2.232 7.867 1.00 0.00 C ATOM 461 CG HIS A 33 -2.155 -1.036 7.411 1.00 0.00 C ATOM 462 ND1 HIS A 33 -0.769 -0.891 7.527 1.00 0.00 N ATOM 463 CD2 HIS A 33 -2.693 0.122 6.942 1.00 0.00 C ATOM 464 CE1 HIS A 33 -0.525 0.385 7.193 1.00 0.00 C ATOM 465 NE2 HIS A 33 -1.652 0.996 6.791 1.00 0.00 N ATOM 0 H HIS A 33 -4.687 -2.700 6.231 1.00 0.00 H new ATOM 0 HA HIS A 33 -1.905 -3.399 6.355 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -3.986 -1.951 7.978 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -2.585 -2.536 8.852 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -3.735 0.313 6.731 1.00 0.00 H new ATOM 0 HE1 HIS A 33 0.445 0.857 7.241 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -1.720 1.949 6.434 1.00 0.00 H new ATOM 473 N THR A 34 -3.955 -5.442 7.788 1.00 0.00 N ATOM 474 CA THR A 34 -4.033 -6.689 8.534 1.00 0.00 C ATOM 475 C THR A 34 -3.453 -7.839 7.707 1.00 0.00 C ATOM 476 O THR A 34 -2.682 -8.646 8.232 1.00 0.00 O ATOM 477 CB THR A 34 -5.499 -6.956 8.937 1.00 0.00 C ATOM 478 OG1 THR A 34 -5.950 -5.945 9.823 1.00 0.00 O ATOM 479 CG2 THR A 34 -5.681 -8.299 9.651 1.00 0.00 C ATOM 0 H THR A 34 -4.828 -5.176 7.332 1.00 0.00 H new ATOM 0 HA THR A 34 -3.438 -6.612 9.444 1.00 0.00 H new ATOM 0 HB THR A 34 -6.072 -6.966 8.010 1.00 0.00 H new ATOM 0 HG1 THR A 34 -6.881 -6.120 10.073 1.00 0.00 H new ATOM 0 HG21 THR A 34 -6.731 -8.434 9.911 1.00 0.00 H new ATOM 0 HG22 THR A 34 -5.364 -9.107 8.992 1.00 0.00 H new ATOM 0 HG23 THR A 34 -5.078 -8.313 10.559 1.00 0.00 H new ATOM 487 N ASN A 35 -3.847 -7.951 6.435 1.00 0.00 N ATOM 488 CA ASN A 35 -3.417 -9.004 5.514 1.00 0.00 C ATOM 489 C ASN A 35 -2.219 -8.582 4.677 1.00 0.00 C ATOM 490 O ASN A 35 -1.608 -9.400 3.994 1.00 0.00 O ATOM 491 CB ASN A 35 -4.576 -9.454 4.623 1.00 0.00 C ATOM 492 CG ASN A 35 -5.690 -10.064 5.460 1.00 0.00 C ATOM 493 OD1 ASN A 35 -5.589 -11.212 5.898 1.00 0.00 O ATOM 494 ND2 ASN A 35 -6.772 -9.341 5.684 1.00 0.00 N ATOM 0 H ASN A 35 -4.494 -7.290 6.006 1.00 0.00 H new ATOM 0 HA ASN A 35 -3.099 -9.851 6.121 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -4.961 -8.603 4.060 1.00 0.00 H new ATOM 0 HB3 ASN A 35 -4.220 -10.183 3.895 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -7.542 -9.731 6.228 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -6.838 -8.393 5.314 1.00 0.00 H new ATOM 501 N LYS A 36 -1.872 -7.298 4.734 1.00 0.00 N ATOM 502 CA LYS A 36 -0.758 -6.666 4.043 1.00 0.00 C ATOM 503 C LYS A 36 -0.843 -6.909 2.539 1.00 0.00 C ATOM 504 O LYS A 36 0.144 -7.297 1.909 1.00 0.00 O ATOM 505 CB LYS A 36 0.557 -7.095 4.719 1.00 0.00 C ATOM 506 CG LYS A 36 0.549 -6.739 6.220 1.00 0.00 C ATOM 507 CD LYS A 36 1.330 -5.473 6.568 1.00 0.00 C ATOM 508 CE LYS A 36 2.841 -5.737 6.632 1.00 0.00 C ATOM 509 NZ LYS A 36 3.167 -6.766 7.643 1.00 0.00 N ATOM 0 H LYS A 36 -2.397 -6.632 5.301 1.00 0.00 H new ATOM 0 HA LYS A 36 -0.799 -5.580 4.132 1.00 0.00 H new ATOM 0 HB2 LYS A 36 0.699 -8.169 4.597 1.00 0.00 H new ATOM 0 HB3 LYS A 36 1.398 -6.604 4.230 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -0.483 -6.617 6.547 1.00 0.00 H new ATOM 0 HG3 LYS A 36 0.965 -7.575 6.782 1.00 0.00 H new ATOM 0 HD2 LYS A 36 1.126 -4.704 5.823 1.00 0.00 H new ATOM 0 HD3 LYS A 36 0.987 -5.086 7.528 1.00 0.00 H new ATOM 0 HE2 LYS A 36 3.197 -6.060 5.654 1.00 0.00 H new ATOM 0 HE3 LYS A 36 3.364 -4.811 6.872 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 4.140 -6.623 7.982 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 2.507 -6.689 8.443 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 3.084 -7.711 7.216 1.00 0.00 H new ATOM 523 N ARG A 37 -2.038 -6.743 1.965 1.00 0.00 N ATOM 524 CA ARG A 37 -2.298 -6.941 0.535 1.00 0.00 C ATOM 525 C ARG A 37 -2.676 -5.609 -0.100 1.00 0.00 C ATOM 526 O ARG A 37 -3.004 -4.650 0.609 1.00 0.00 O ATOM 527 CB ARG A 37 -3.361 -8.037 0.303 1.00 0.00 C ATOM 528 CG ARG A 37 -2.944 -9.375 0.936 1.00 0.00 C ATOM 529 CD ARG A 37 -3.685 -10.615 0.425 1.00 0.00 C ATOM 530 NE ARG A 37 -5.094 -10.653 0.852 1.00 0.00 N ATOM 531 CZ ARG A 37 -5.883 -11.732 0.805 1.00 0.00 C ATOM 532 NH1 ARG A 37 -5.456 -12.895 0.318 1.00 0.00 N ATOM 533 NH2 ARG A 37 -7.119 -11.622 1.266 1.00 0.00 N ATOM 0 H ARG A 37 -2.867 -6.462 2.490 1.00 0.00 H new ATOM 0 HA ARG A 37 -1.391 -7.299 0.048 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -4.313 -7.716 0.725 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -3.516 -8.173 -0.767 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -1.877 -9.518 0.767 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -3.090 -9.306 2.014 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -3.639 -10.637 -0.664 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -3.177 -11.510 0.784 1.00 0.00 H new ATOM 0 HE ARG A 37 -5.500 -9.789 1.212 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -4.502 -12.982 -0.033 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -6.083 -13.700 0.296 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -7.445 -10.732 1.643 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -7.745 -12.427 1.244 1.00 0.00 H new ATOM 547 N ALA A 38 -2.630 -5.543 -1.428 1.00 0.00 N ATOM 548 CA ALA A 38 -2.939 -4.371 -2.220 1.00 0.00 C ATOM 549 C ALA A 38 -3.989 -4.736 -3.262 1.00 0.00 C ATOM 550 O ALA A 38 -4.064 -5.891 -3.685 1.00 0.00 O ATOM 551 CB ALA A 38 -1.642 -3.889 -2.892 1.00 0.00 C ATOM 0 H ALA A 38 -2.364 -6.344 -2.000 1.00 0.00 H new ATOM 0 HA ALA A 38 -3.338 -3.571 -1.596 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -1.851 -3.005 -3.495 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -0.906 -3.640 -2.127 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -1.248 -4.679 -3.531 1.00 0.00 H new ATOM 557 N GLN A 39 -4.817 -3.769 -3.650 1.00 0.00 N ATOM 558 CA GLN A 39 -5.858 -3.915 -4.656 1.00 0.00 C ATOM 559 C GLN A 39 -6.264 -2.546 -5.187 1.00 0.00 C ATOM 560 O GLN A 39 -6.228 -1.552 -4.463 1.00 0.00 O ATOM 561 CB GLN A 39 -7.071 -4.678 -4.124 1.00 0.00 C ATOM 562 CG GLN A 39 -7.632 -4.223 -2.773 1.00 0.00 C ATOM 563 CD GLN A 39 -8.831 -5.091 -2.412 1.00 0.00 C ATOM 564 OE1 GLN A 39 -8.705 -6.300 -2.218 1.00 0.00 O ATOM 565 NE2 GLN A 39 -10.025 -4.528 -2.382 1.00 0.00 N ATOM 0 H GLN A 39 -4.777 -2.829 -3.256 1.00 0.00 H new ATOM 0 HA GLN A 39 -5.450 -4.507 -5.475 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -7.868 -4.608 -4.864 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -6.802 -5.731 -4.043 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -6.865 -4.302 -2.002 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -7.928 -3.175 -2.823 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -10.120 -3.525 -2.544 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -10.852 -5.096 -2.197 1.00 0.00 H new ATOM 574 N TYR A 40 -6.730 -2.509 -6.434 1.00 0.00 N ATOM 575 CA TYR A 40 -7.157 -1.292 -7.108 1.00 0.00 C ATOM 576 C TYR A 40 -8.668 -1.059 -6.941 1.00 0.00 C ATOM 577 O TYR A 40 -9.239 -0.237 -7.652 1.00 0.00 O ATOM 578 CB TYR A 40 -6.738 -1.368 -8.587 1.00 0.00 C ATOM 579 CG TYR A 40 -5.260 -1.635 -8.824 1.00 0.00 C ATOM 580 CD1 TYR A 40 -4.341 -0.598 -8.598 1.00 0.00 C ATOM 581 CD2 TYR A 40 -4.796 -2.890 -9.277 1.00 0.00 C ATOM 582 CE1 TYR A 40 -2.973 -0.800 -8.834 1.00 0.00 C ATOM 583 CE2 TYR A 40 -3.421 -3.110 -9.499 1.00 0.00 C ATOM 584 CZ TYR A 40 -2.507 -2.049 -9.300 1.00 0.00 C ATOM 585 OH TYR A 40 -1.194 -2.166 -9.632 1.00 0.00 O ATOM 0 H TYR A 40 -6.822 -3.344 -7.013 1.00 0.00 H new ATOM 0 HA TYR A 40 -6.668 -0.431 -6.652 1.00 0.00 H new ATOM 0 HB2 TYR A 40 -7.316 -2.154 -9.073 1.00 0.00 H new ATOM 0 HB3 TYR A 40 -7.005 -0.430 -9.073 1.00 0.00 H new ATOM 0 HD1 TYR A 40 -4.689 0.360 -8.241 1.00 0.00 H new ATOM 0 HD2 TYR A 40 -5.501 -3.689 -9.455 1.00 0.00 H new ATOM 0 HE1 TYR A 40 -2.273 0.003 -8.658 1.00 0.00 H new ATOM 0 HE2 TYR A 40 -3.069 -4.080 -9.818 1.00 0.00 H new ATOM 0 HH TYR A 40 -0.644 -1.716 -8.957 1.00 0.00 H new ATOM 595 N ARG A 41 -9.361 -1.799 -6.065 1.00 0.00 N ATOM 596 CA ARG A 41 -10.802 -1.657 -5.834 1.00 0.00 C ATOM 597 C ARG A 41 -11.098 -1.547 -4.347 1.00 0.00 C ATOM 598 O ARG A 41 -10.282 -1.966 -3.524 1.00 0.00 O ATOM 599 CB ARG A 41 -11.602 -2.795 -6.496 1.00 0.00 C ATOM 600 CG ARG A 41 -11.441 -4.200 -5.886 1.00 0.00 C ATOM 601 CD ARG A 41 -10.256 -4.977 -6.465 1.00 0.00 C ATOM 602 NE ARG A 41 -10.049 -6.249 -5.754 1.00 0.00 N ATOM 603 CZ ARG A 41 -9.274 -7.263 -6.152 1.00 0.00 C ATOM 604 NH1 ARG A 41 -8.479 -7.135 -7.205 1.00 0.00 N ATOM 605 NH2 ARG A 41 -9.310 -8.399 -5.477 1.00 0.00 N ATOM 0 H ARG A 41 -8.929 -2.522 -5.490 1.00 0.00 H new ATOM 0 HA ARG A 41 -11.128 -0.731 -6.308 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -12.659 -2.530 -6.466 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -11.316 -2.845 -7.547 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -11.315 -4.108 -4.807 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -12.356 -4.768 -6.053 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -10.430 -5.174 -7.523 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -9.353 -4.370 -6.398 1.00 0.00 H new ATOM 0 HE ARG A 41 -10.546 -6.369 -4.871 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -8.454 -6.256 -7.721 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -7.892 -7.916 -7.499 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -9.922 -8.491 -4.667 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -8.725 -9.183 -5.767 1.00 0.00 H new ATOM 619 N HIS A 42 -12.273 -1.018 -4.010 1.00 0.00 N ATOM 620 CA HIS A 42 -12.698 -0.840 -2.626 1.00 0.00 C ATOM 621 C HIS A 42 -12.818 -2.217 -1.945 1.00 0.00 C ATOM 622 O HIS A 42 -13.331 -3.148 -2.582 1.00 0.00 O ATOM 623 CB HIS A 42 -14.016 -0.059 -2.602 1.00 0.00 C ATOM 624 CG HIS A 42 -14.133 0.875 -1.428 1.00 0.00 C ATOM 625 ND1 HIS A 42 -14.724 0.571 -0.205 1.00 0.00 N ATOM 626 CD2 HIS A 42 -13.711 2.172 -1.414 1.00 0.00 C ATOM 627 CE1 HIS A 42 -14.649 1.702 0.520 1.00 0.00 C ATOM 628 NE2 HIS A 42 -14.038 2.678 -0.177 1.00 0.00 N ATOM 0 H HIS A 42 -12.959 -0.700 -4.694 1.00 0.00 H new ATOM 0 HA HIS A 42 -11.961 -0.264 -2.066 1.00 0.00 H new ATOM 0 HB2 HIS A 42 -14.107 0.515 -3.524 1.00 0.00 H new ATOM 0 HB3 HIS A 42 -14.847 -0.764 -2.581 1.00 0.00 H new ATOM 0 HD2 HIS A 42 -13.217 2.699 -2.217 1.00 0.00 H new ATOM 0 HE1 HIS A 42 -15.028 1.812 1.525 1.00 0.00 H new ATOM 0 HE2 HIS A 42 -13.851 3.625 0.153 1.00 0.00 H new ATOM 636 N PRO A 43 -12.378 -2.374 -0.684 1.00 0.00 N ATOM 637 CA PRO A 43 -12.397 -3.623 0.085 1.00 0.00 C ATOM 638 C PRO A 43 -13.774 -4.053 0.602 1.00 0.00 C ATOM 639 O PRO A 43 -13.940 -4.326 1.793 1.00 0.00 O ATOM 640 CB PRO A 43 -11.413 -3.354 1.222 1.00 0.00 C ATOM 641 CG PRO A 43 -11.626 -1.882 1.528 1.00 0.00 C ATOM 642 CD PRO A 43 -11.769 -1.320 0.119 1.00 0.00 C ATOM 0 HA PRO A 43 -12.124 -4.469 -0.546 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -11.621 -3.979 2.090 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -10.385 -3.558 0.921 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -12.515 -1.710 2.135 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -10.784 -1.445 2.065 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -12.390 -0.424 0.119 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -10.798 -1.035 -0.286 1.00 0.00 H new ATOM 871 N LEU B 14 13.513 4.811 -4.536 1.00 0.00 N ATOM 872 CA LEU B 14 12.926 3.472 -4.620 1.00 0.00 C ATOM 873 C LEU B 14 13.045 2.867 -6.026 1.00 0.00 C ATOM 874 O LEU B 14 13.144 3.624 -6.997 1.00 0.00 O ATOM 875 CB LEU B 14 11.443 3.568 -4.237 1.00 0.00 C ATOM 876 CG LEU B 14 11.203 3.680 -2.725 1.00 0.00 C ATOM 877 CD1 LEU B 14 9.710 3.895 -2.493 1.00 0.00 C ATOM 878 CD2 LEU B 14 11.641 2.416 -1.978 1.00 0.00 C ATOM 0 HA LEU B 14 13.472 2.820 -3.939 1.00 0.00 H new ATOM 0 HB2 LEU B 14 11.005 4.435 -4.731 1.00 0.00 H new ATOM 0 HB3 LEU B 14 10.921 2.689 -4.615 1.00 0.00 H new ATOM 0 HG LEU B 14 11.793 4.514 -2.345 1.00 0.00 H new ATOM 0 HD11 LEU B 14 9.516 3.977 -1.424 1.00 0.00 H new ATOM 0 HD12 LEU B 14 9.393 4.811 -2.991 1.00 0.00 H new ATOM 0 HD13 LEU B 14 9.153 3.050 -2.899 1.00 0.00 H new ATOM 0 HD21 LEU B 14 11.453 2.540 -0.912 1.00 0.00 H new ATOM 0 HD22 LEU B 14 11.077 1.560 -2.349 1.00 0.00 H new ATOM 0 HD23 LEU B 14 12.705 2.247 -2.141 1.00 0.00 H new ATOM 890 N PRO B 15 12.978 1.529 -6.162 1.00 0.00 N ATOM 891 CA PRO B 15 13.076 0.871 -7.458 1.00 0.00 C ATOM 892 C PRO B 15 11.813 1.087 -8.300 1.00 0.00 C ATOM 893 O PRO B 15 10.761 1.445 -7.754 1.00 0.00 O ATOM 894 CB PRO B 15 13.298 -0.615 -7.166 1.00 0.00 C ATOM 895 CG PRO B 15 12.727 -0.809 -5.769 1.00 0.00 C ATOM 896 CD PRO B 15 12.869 0.544 -5.094 1.00 0.00 C ATOM 0 HA PRO B 15 13.897 1.287 -8.042 1.00 0.00 H new ATOM 0 HB2 PRO B 15 12.789 -1.245 -7.896 1.00 0.00 H new ATOM 0 HB3 PRO B 15 14.356 -0.875 -7.204 1.00 0.00 H new ATOM 0 HG2 PRO B 15 11.684 -1.122 -5.809 1.00 0.00 H new ATOM 0 HG3 PRO B 15 13.271 -1.581 -5.224 1.00 0.00 H new ATOM 0 HD2 PRO B 15 12.008 0.753 -4.459 1.00 0.00 H new ATOM 0 HD3 PRO B 15 13.750 0.567 -4.453 1.00 0.00 H new ATOM 904 N PRO B 16 11.885 0.812 -9.614 1.00 0.00 N ATOM 905 CA PRO B 16 10.760 0.982 -10.514 1.00 0.00 C ATOM 906 C PRO B 16 9.592 0.090 -10.098 1.00 0.00 C ATOM 907 O PRO B 16 9.724 -1.137 -10.042 1.00 0.00 O ATOM 908 CB PRO B 16 11.279 0.652 -11.919 1.00 0.00 C ATOM 909 CG PRO B 16 12.545 -0.165 -11.681 1.00 0.00 C ATOM 910 CD PRO B 16 13.065 0.374 -10.352 1.00 0.00 C ATOM 0 HA PRO B 16 10.372 2.000 -10.488 1.00 0.00 H new ATOM 0 HB2 PRO B 16 10.543 0.086 -12.490 1.00 0.00 H new ATOM 0 HB3 PRO B 16 11.493 1.558 -12.485 1.00 0.00 H new ATOM 0 HG2 PRO B 16 12.331 -1.232 -11.626 1.00 0.00 H new ATOM 0 HG3 PRO B 16 13.270 -0.026 -12.483 1.00 0.00 H new ATOM 0 HD2 PRO B 16 13.607 -0.396 -9.803 1.00 0.00 H new ATOM 0 HD3 PRO B 16 13.758 1.201 -10.509 1.00 0.00 H new ATOM 918 N GLY B 17 8.441 0.698 -9.820 1.00 0.00 N ATOM 919 CA GLY B 17 7.215 0.019 -9.432 1.00 0.00 C ATOM 920 C GLY B 17 6.912 0.037 -7.939 1.00 0.00 C ATOM 921 O GLY B 17 5.816 -0.392 -7.558 1.00 0.00 O ATOM 0 H GLY B 17 8.337 1.712 -9.861 1.00 0.00 H new ATOM 0 HA2 GLY B 17 6.380 0.478 -9.962 1.00 0.00 H new ATOM 0 HA3 GLY B 17 7.272 -1.018 -9.763 1.00 0.00 H new ATOM 925 N TRP B 18 7.846 0.455 -7.084 1.00 0.00 N ATOM 926 CA TRP B 18 7.597 0.522 -5.648 1.00 0.00 C ATOM 927 C TRP B 18 7.135 1.936 -5.301 1.00 0.00 C ATOM 928 O TRP B 18 7.354 2.872 -6.063 1.00 0.00 O ATOM 929 CB TRP B 18 8.857 0.125 -4.879 1.00 0.00 C ATOM 930 CG TRP B 18 8.951 -1.344 -4.597 1.00 0.00 C ATOM 931 CD1 TRP B 18 9.484 -2.257 -5.433 1.00 0.00 C ATOM 932 CD2 TRP B 18 8.500 -2.098 -3.430 1.00 0.00 C ATOM 933 NE1 TRP B 18 9.454 -3.502 -4.847 1.00 0.00 N ATOM 934 CE2 TRP B 18 8.879 -3.461 -3.599 1.00 0.00 C ATOM 935 CE3 TRP B 18 7.816 -1.778 -2.239 1.00 0.00 C ATOM 936 CZ2 TRP B 18 8.669 -4.428 -2.605 1.00 0.00 C ATOM 937 CZ3 TRP B 18 7.578 -2.737 -1.237 1.00 0.00 C ATOM 938 CH2 TRP B 18 8.054 -4.051 -1.402 1.00 0.00 C ATOM 0 H TRP B 18 8.781 0.752 -7.363 1.00 0.00 H new ATOM 0 HA TRP B 18 6.814 -0.179 -5.361 1.00 0.00 H new ATOM 0 HB2 TRP B 18 9.733 0.434 -5.450 1.00 0.00 H new ATOM 0 HB3 TRP B 18 8.883 0.670 -3.935 1.00 0.00 H new ATOM 0 HD1 TRP B 18 9.876 -2.043 -6.416 1.00 0.00 H new ATOM 0 HE1 TRP B 18 9.814 -4.350 -5.285 1.00 0.00 H new ATOM 0 HE3 TRP B 18 7.465 -0.767 -2.092 1.00 0.00 H new ATOM 0 HZ2 TRP B 18 8.977 -5.451 -2.764 1.00 0.00 H new ATOM 0 HZ3 TRP B 18 7.032 -2.466 -0.345 1.00 0.00 H new ATOM 0 HH2 TRP B 18 7.946 -4.769 -0.603 1.00 0.00 H new ATOM 949 N GLU B 19 6.501 2.108 -4.142 1.00 0.00 N ATOM 950 CA GLU B 19 6.020 3.419 -3.687 1.00 0.00 C ATOM 951 C GLU B 19 6.101 3.463 -2.154 1.00 0.00 C ATOM 952 O GLU B 19 6.287 2.410 -1.522 1.00 0.00 O ATOM 953 CB GLU B 19 4.575 3.598 -4.199 1.00 0.00 C ATOM 954 CG GLU B 19 3.965 4.994 -4.104 1.00 0.00 C ATOM 955 CD GLU B 19 4.609 5.906 -5.139 1.00 0.00 C ATOM 956 OE1 GLU B 19 5.727 6.374 -4.832 1.00 0.00 O ATOM 957 OE2 GLU B 19 4.086 6.023 -6.267 1.00 0.00 O ATOM 0 H GLU B 19 6.305 1.347 -3.491 1.00 0.00 H new ATOM 0 HA GLU B 19 6.627 4.236 -4.077 1.00 0.00 H new ATOM 0 HB2 GLU B 19 4.547 3.288 -5.244 1.00 0.00 H new ATOM 0 HB3 GLU B 19 3.934 2.912 -3.646 1.00 0.00 H new ATOM 0 HG2 GLU B 19 2.889 4.943 -4.269 1.00 0.00 H new ATOM 0 HG3 GLU B 19 4.115 5.400 -3.104 1.00 0.00 H new ATOM 964 N ARG B 20 5.923 4.631 -1.532 1.00 0.00 N ATOM 965 CA ARG B 20 5.961 4.833 -0.086 1.00 0.00 C ATOM 966 C ARG B 20 4.709 5.574 0.352 1.00 0.00 C ATOM 967 O ARG B 20 4.456 6.686 -0.105 1.00 0.00 O ATOM 968 CB ARG B 20 7.189 5.664 0.277 1.00 0.00 C ATOM 969 CG ARG B 20 7.367 5.852 1.787 1.00 0.00 C ATOM 970 CD ARG B 20 8.475 6.880 2.027 1.00 0.00 C ATOM 971 NE ARG B 20 7.965 8.261 1.957 1.00 0.00 N ATOM 972 CZ ARG B 20 8.732 9.348 2.064 1.00 0.00 C ATOM 973 NH1 ARG B 20 10.049 9.256 1.958 1.00 0.00 N ATOM 974 NH2 ARG B 20 8.201 10.535 2.285 1.00 0.00 N ATOM 0 H ARG B 20 5.742 5.494 -2.044 1.00 0.00 H new ATOM 0 HA ARG B 20 6.010 3.867 0.416 1.00 0.00 H new ATOM 0 HB2 ARG B 20 8.078 5.183 -0.130 1.00 0.00 H new ATOM 0 HB3 ARG B 20 7.111 6.642 -0.197 1.00 0.00 H new ATOM 0 HG2 ARG B 20 6.434 6.190 2.238 1.00 0.00 H new ATOM 0 HG3 ARG B 20 7.624 4.903 2.258 1.00 0.00 H new ATOM 0 HD2 ARG B 20 8.925 6.708 3.005 1.00 0.00 H new ATOM 0 HD3 ARG B 20 9.263 6.745 1.286 1.00 0.00 H new ATOM 0 HE ARG B 20 6.963 8.394 1.818 1.00 0.00 H new ATOM 0 HH11 ARG B 20 10.485 8.349 1.793 1.00 0.00 H new ATOM 0 HH12 ARG B 20 10.627 10.092 2.041 1.00 0.00 H new ATOM 0 HH21 ARG B 20 7.190 10.632 2.377 1.00 0.00 H new ATOM 0 HH22 ARG B 20 8.802 11.356 2.364 1.00 0.00 H new ATOM 988 N VAL B 21 3.947 4.969 1.253 1.00 0.00 N ATOM 989 CA VAL B 21 2.729 5.559 1.777 1.00 0.00 C ATOM 990 C VAL B 21 3.086 6.233 3.098 1.00 0.00 C ATOM 991 O VAL B 21 3.600 5.561 4.001 1.00 0.00 O ATOM 992 CB VAL B 21 1.657 4.477 2.018 1.00 0.00 C ATOM 993 CG1 VAL B 21 0.347 5.125 2.486 1.00 0.00 C ATOM 994 CG2 VAL B 21 1.397 3.624 0.774 1.00 0.00 C ATOM 0 H VAL B 21 4.160 4.050 1.641 1.00 0.00 H new ATOM 0 HA VAL B 21 2.322 6.277 1.065 1.00 0.00 H new ATOM 0 HB VAL B 21 2.041 3.815 2.794 1.00 0.00 H new ATOM 0 HG11 VAL B 21 -0.402 4.351 2.653 1.00 0.00 H new ATOM 0 HG12 VAL B 21 0.521 5.668 3.415 1.00 0.00 H new ATOM 0 HG13 VAL B 21 -0.010 5.817 1.723 1.00 0.00 H new ATOM 0 HG21 VAL B 21 0.634 2.878 0.997 1.00 0.00 H new ATOM 0 HG22 VAL B 21 1.053 4.263 -0.040 1.00 0.00 H new ATOM 0 HG23 VAL B 21 2.319 3.123 0.477 1.00 0.00 H new ATOM 1004 N GLU B 22 2.814 7.528 3.248 1.00 0.00 N ATOM 1005 CA GLU B 22 3.083 8.269 4.477 1.00 0.00 C ATOM 1006 C GLU B 22 1.747 8.676 5.099 1.00 0.00 C ATOM 1007 O GLU B 22 0.816 9.064 4.393 1.00 0.00 O ATOM 1008 CB GLU B 22 4.066 9.417 4.236 1.00 0.00 C ATOM 1009 CG GLU B 22 3.614 10.530 3.287 1.00 0.00 C ATOM 1010 CD GLU B 22 4.822 11.407 2.962 1.00 0.00 C ATOM 1011 OE1 GLU B 22 5.552 11.102 1.992 1.00 0.00 O ATOM 1012 OE2 GLU B 22 5.141 12.344 3.730 1.00 0.00 O ATOM 0 H GLU B 22 2.396 8.097 2.512 1.00 0.00 H new ATOM 0 HA GLU B 22 3.595 7.642 5.207 1.00 0.00 H new ATOM 0 HB2 GLU B 22 4.303 9.868 5.199 1.00 0.00 H new ATOM 0 HB3 GLU B 22 4.992 8.994 3.846 1.00 0.00 H new ATOM 0 HG2 GLU B 22 3.198 10.104 2.374 1.00 0.00 H new ATOM 0 HG3 GLU B 22 2.826 11.125 3.749 1.00 0.00 H new ATOM 1019 N SER B 23 1.631 8.551 6.417 1.00 0.00 N ATOM 1020 CA SER B 23 0.442 8.858 7.198 1.00 0.00 C ATOM 1021 C SER B 23 0.869 9.287 8.609 1.00 0.00 C ATOM 1022 O SER B 23 1.976 9.799 8.796 1.00 0.00 O ATOM 1023 CB SER B 23 -0.446 7.599 7.206 1.00 0.00 C ATOM 1024 OG SER B 23 0.216 6.523 7.841 1.00 0.00 O ATOM 0 H SER B 23 2.402 8.217 6.996 1.00 0.00 H new ATOM 0 HA SER B 23 -0.129 9.682 6.771 1.00 0.00 H new ATOM 0 HB2 SER B 23 -1.382 7.812 7.722 1.00 0.00 H new ATOM 0 HB3 SER B 23 -0.702 7.322 6.183 1.00 0.00 H new ATOM 0 HG SER B 23 0.594 5.925 7.163 1.00 0.00 H new ATOM 1030 N SER B 24 -0.025 9.100 9.580 1.00 0.00 N ATOM 1031 CA SER B 24 0.153 9.398 10.990 1.00 0.00 C ATOM 1032 C SER B 24 -0.199 8.128 11.766 1.00 0.00 C ATOM 1033 O SER B 24 0.667 7.574 12.437 1.00 0.00 O ATOM 1034 CB SER B 24 -0.716 10.597 11.385 1.00 0.00 C ATOM 1035 OG SER B 24 -0.369 11.732 10.609 1.00 0.00 O ATOM 0 H SER B 24 -0.948 8.712 9.385 1.00 0.00 H new ATOM 0 HA SER B 24 1.180 9.681 11.220 1.00 0.00 H new ATOM 0 HB2 SER B 24 -1.769 10.356 11.239 1.00 0.00 H new ATOM 0 HB3 SER B 24 -0.584 10.818 12.444 1.00 0.00 H new ATOM 0 HG SER B 24 -0.932 12.491 10.869 1.00 0.00 H new ATOM 1041 N GLU B 25 -1.413 7.597 11.552 1.00 0.00 N ATOM 1042 CA GLU B 25 -1.927 6.395 12.213 1.00 0.00 C ATOM 1043 C GLU B 25 -1.089 5.143 11.932 1.00 0.00 C ATOM 1044 O GLU B 25 -1.108 4.203 12.724 1.00 0.00 O ATOM 1045 CB GLU B 25 -3.367 6.131 11.737 1.00 0.00 C ATOM 1046 CG GLU B 25 -4.191 5.349 12.772 1.00 0.00 C ATOM 1047 CD GLU B 25 -4.583 6.167 14.010 1.00 0.00 C ATOM 1048 OE1 GLU B 25 -4.506 7.416 13.984 1.00 0.00 O ATOM 1049 OE2 GLU B 25 -5.049 5.554 15.002 1.00 0.00 O ATOM 0 H GLU B 25 -2.079 8.005 10.896 1.00 0.00 H new ATOM 0 HA GLU B 25 -1.884 6.586 13.285 1.00 0.00 H new ATOM 0 HB2 GLU B 25 -3.858 7.082 11.529 1.00 0.00 H new ATOM 0 HB3 GLU B 25 -3.341 5.574 10.801 1.00 0.00 H new ATOM 0 HG2 GLU B 25 -5.097 4.978 12.293 1.00 0.00 H new ATOM 0 HG3 GLU B 25 -3.620 4.478 13.092 1.00 0.00 H new ATOM 1056 N PHE B 26 -0.390 5.106 10.793 1.00 0.00 N ATOM 1057 CA PHE B 26 0.456 3.984 10.410 1.00 0.00 C ATOM 1058 C PHE B 26 1.906 4.458 10.399 1.00 0.00 C ATOM 1059 O PHE B 26 2.778 3.728 10.873 1.00 0.00 O ATOM 1060 CB PHE B 26 -0.015 3.351 9.096 1.00 0.00 C ATOM 1061 CG PHE B 26 -1.502 3.034 9.070 1.00 0.00 C ATOM 1062 CD1 PHE B 26 -2.011 1.954 9.817 1.00 0.00 C ATOM 1063 CD2 PHE B 26 -2.387 3.812 8.297 1.00 0.00 C ATOM 1064 CE1 PHE B 26 -3.388 1.682 9.831 1.00 0.00 C ATOM 1065 CE2 PHE B 26 -3.763 3.529 8.299 1.00 0.00 C ATOM 1066 CZ PHE B 26 -4.269 2.476 9.079 1.00 0.00 C ATOM 0 H PHE B 26 -0.399 5.863 10.109 1.00 0.00 H new ATOM 0 HA PHE B 26 0.381 3.176 11.138 1.00 0.00 H new ATOM 0 HB2 PHE B 26 0.218 4.027 8.273 1.00 0.00 H new ATOM 0 HB3 PHE B 26 0.547 2.433 8.923 1.00 0.00 H new ATOM 0 HD1 PHE B 26 -1.336 1.330 10.384 1.00 0.00 H new ATOM 0 HD2 PHE B 26 -2.006 4.628 7.701 1.00 0.00 H new ATOM 0 HE1 PHE B 26 -3.770 0.862 10.420 1.00 0.00 H new ATOM 0 HE2 PHE B 26 -4.435 4.124 7.698 1.00 0.00 H new ATOM 0 HZ PHE B 26 -5.330 2.278 9.100 1.00 0.00 H new ATOM 1076 N GLY B 27 2.175 5.658 9.878 1.00 0.00 N ATOM 1077 CA GLY B 27 3.499 6.249 9.840 1.00 0.00 C ATOM 1078 C GLY B 27 4.072 6.286 8.441 1.00 0.00 C ATOM 1079 O GLY B 27 3.768 7.204 7.677 1.00 0.00 O ATOM 0 H GLY B 27 1.457 6.252 9.464 1.00 0.00 H new ATOM 0 HA2 GLY B 27 3.453 7.263 10.238 1.00 0.00 H new ATOM 0 HA3 GLY B 27 4.166 5.681 10.489 1.00 0.00 H new ATOM 1083 N THR B 28 4.895 5.306 8.087 1.00 0.00 N ATOM 1084 CA THR B 28 5.531 5.245 6.777 1.00 0.00 C ATOM 1085 C THR B 28 5.749 3.784 6.381 1.00 0.00 C ATOM 1086 O THR B 28 6.601 3.109 6.974 1.00 0.00 O ATOM 1087 CB THR B 28 6.870 6.016 6.797 1.00 0.00 C ATOM 1088 OG1 THR B 28 6.813 7.229 7.526 1.00 0.00 O ATOM 1089 CG2 THR B 28 7.364 6.304 5.378 1.00 0.00 C ATOM 0 H THR B 28 5.140 4.530 8.702 1.00 0.00 H new ATOM 0 HA THR B 28 4.882 5.715 6.038 1.00 0.00 H new ATOM 0 HB THR B 28 7.573 5.359 7.309 1.00 0.00 H new ATOM 0 HG1 THR B 28 7.689 7.667 7.502 1.00 0.00 H new ATOM 0 HG21 THR B 28 8.308 6.847 5.425 1.00 0.00 H new ATOM 0 HG22 THR B 28 7.512 5.364 4.847 1.00 0.00 H new ATOM 0 HG23 THR B 28 6.624 6.906 4.850 1.00 0.00 H new ATOM 1097 N TYR B 29 4.985 3.276 5.411 1.00 0.00 N ATOM 1098 CA TYR B 29 5.103 1.900 4.927 1.00 0.00 C ATOM 1099 C TYR B 29 5.316 1.902 3.417 1.00 0.00 C ATOM 1100 O TYR B 29 5.285 2.954 2.774 1.00 0.00 O ATOM 1101 CB TYR B 29 3.926 1.033 5.389 1.00 0.00 C ATOM 1102 CG TYR B 29 2.557 1.450 4.900 1.00 0.00 C ATOM 1103 CD1 TYR B 29 1.795 2.350 5.666 1.00 0.00 C ATOM 1104 CD2 TYR B 29 2.022 0.898 3.720 1.00 0.00 C ATOM 1105 CE1 TYR B 29 0.489 2.685 5.270 1.00 0.00 C ATOM 1106 CE2 TYR B 29 0.711 1.217 3.329 1.00 0.00 C ATOM 1107 CZ TYR B 29 -0.068 2.094 4.116 1.00 0.00 C ATOM 1108 OH TYR B 29 -1.365 2.354 3.811 1.00 0.00 O ATOM 0 H TYR B 29 4.261 3.814 4.936 1.00 0.00 H new ATOM 0 HA TYR B 29 5.982 1.433 5.371 1.00 0.00 H new ATOM 0 HB2 TYR B 29 4.108 0.008 5.066 1.00 0.00 H new ATOM 0 HB3 TYR B 29 3.913 1.026 6.479 1.00 0.00 H new ATOM 0 HD1 TYR B 29 2.215 2.785 6.561 1.00 0.00 H new ATOM 0 HD2 TYR B 29 2.619 0.230 3.116 1.00 0.00 H new ATOM 0 HE1 TYR B 29 -0.087 3.393 5.847 1.00 0.00 H new ATOM 0 HE2 TYR B 29 0.298 0.791 2.426 1.00 0.00 H new ATOM 0 HH TYR B 29 -1.609 1.879 2.989 1.00 0.00 H new ATOM 1118 N TYR B 30 5.508 0.720 2.838 1.00 0.00 N ATOM 1119 CA TYR B 30 5.766 0.551 1.425 1.00 0.00 C ATOM 1120 C TYR B 30 4.857 -0.524 0.849 1.00 0.00 C ATOM 1121 O TYR B 30 4.411 -1.419 1.575 1.00 0.00 O ATOM 1122 CB TYR B 30 7.227 0.117 1.306 1.00 0.00 C ATOM 1123 CG TYR B 30 8.228 0.959 2.092 1.00 0.00 C ATOM 1124 CD1 TYR B 30 8.712 2.180 1.591 1.00 0.00 C ATOM 1125 CD2 TYR B 30 8.631 0.528 3.369 1.00 0.00 C ATOM 1126 CE1 TYR B 30 9.560 2.984 2.373 1.00 0.00 C ATOM 1127 CE2 TYR B 30 9.470 1.324 4.168 1.00 0.00 C ATOM 1128 CZ TYR B 30 9.922 2.568 3.674 1.00 0.00 C ATOM 1129 OH TYR B 30 10.703 3.362 4.453 1.00 0.00 O ATOM 0 H TYR B 30 5.487 -0.159 3.354 1.00 0.00 H new ATOM 0 HA TYR B 30 5.576 1.473 0.876 1.00 0.00 H new ATOM 0 HB2 TYR B 30 7.309 -0.918 1.639 1.00 0.00 H new ATOM 0 HB3 TYR B 30 7.509 0.137 0.253 1.00 0.00 H new ATOM 0 HD1 TYR B 30 8.431 2.502 0.599 1.00 0.00 H new ATOM 0 HD2 TYR B 30 8.291 -0.427 3.741 1.00 0.00 H new ATOM 0 HE1 TYR B 30 9.934 3.918 1.980 1.00 0.00 H new ATOM 0 HE2 TYR B 30 9.766 0.988 5.151 1.00 0.00 H new ATOM 0 HH TYR B 30 10.855 2.925 5.317 1.00 0.00 H new ATOM 1139 N VAL B 31 4.628 -0.473 -0.461 1.00 0.00 N ATOM 1140 CA VAL B 31 3.793 -1.416 -1.189 1.00 0.00 C ATOM 1141 C VAL B 31 4.465 -1.742 -2.519 1.00 0.00 C ATOM 1142 O VAL B 31 5.074 -0.883 -3.167 1.00 0.00 O ATOM 1143 CB VAL B 31 2.357 -0.873 -1.388 1.00 0.00 C ATOM 1144 CG1 VAL B 31 1.472 -1.839 -2.185 1.00 0.00 C ATOM 1145 CG2 VAL B 31 1.675 -0.569 -0.048 1.00 0.00 C ATOM 0 H VAL B 31 5.031 0.248 -1.060 1.00 0.00 H new ATOM 0 HA VAL B 31 3.692 -2.331 -0.606 1.00 0.00 H new ATOM 0 HB VAL B 31 2.468 0.050 -1.957 1.00 0.00 H new ATOM 0 HG11 VAL B 31 0.476 -1.412 -2.297 1.00 0.00 H new ATOM 0 HG12 VAL B 31 1.909 -2.004 -3.170 1.00 0.00 H new ATOM 0 HG13 VAL B 31 1.402 -2.789 -1.656 1.00 0.00 H new ATOM 0 HG21 VAL B 31 0.669 -0.190 -0.229 1.00 0.00 H new ATOM 0 HG22 VAL B 31 1.617 -1.481 0.546 1.00 0.00 H new ATOM 0 HG23 VAL B 31 2.253 0.180 0.493 1.00 0.00 H new ATOM 1155 N ASP B 32 4.331 -3.007 -2.895 1.00 0.00 N ATOM 1156 CA ASP B 32 4.831 -3.626 -4.106 1.00 0.00 C ATOM 1157 C ASP B 32 3.611 -3.828 -4.978 1.00 0.00 C ATOM 1158 O ASP B 32 2.688 -4.534 -4.573 1.00 0.00 O ATOM 1159 CB ASP B 32 5.441 -4.991 -3.737 1.00 0.00 C ATOM 1160 CG ASP B 32 6.051 -5.736 -4.918 1.00 0.00 C ATOM 1161 OD1 ASP B 32 5.479 -5.646 -6.018 1.00 0.00 O ATOM 1162 OD2 ASP B 32 6.994 -6.531 -4.718 1.00 0.00 O ATOM 0 H ASP B 32 3.829 -3.676 -2.311 1.00 0.00 H new ATOM 0 HA ASP B 32 5.592 -3.029 -4.609 1.00 0.00 H new ATOM 0 HB2 ASP B 32 6.210 -4.841 -2.979 1.00 0.00 H new ATOM 0 HB3 ASP B 32 4.667 -5.614 -3.288 1.00 0.00 H new ATOM 1167 N HIS B 33 3.556 -3.146 -6.116 1.00 0.00 N ATOM 1168 CA HIS B 33 2.445 -3.234 -7.053 1.00 0.00 C ATOM 1169 C HIS B 33 2.513 -4.488 -7.941 1.00 0.00 C ATOM 1170 O HIS B 33 1.506 -4.854 -8.546 1.00 0.00 O ATOM 1171 CB HIS B 33 2.433 -1.964 -7.901 1.00 0.00 C ATOM 1172 CG HIS B 33 1.659 -0.819 -7.299 1.00 0.00 C ATOM 1173 ND1 HIS B 33 0.272 -0.667 -7.334 1.00 0.00 N ATOM 1174 CD2 HIS B 33 2.208 0.298 -6.748 1.00 0.00 C ATOM 1175 CE1 HIS B 33 0.037 0.591 -6.930 1.00 0.00 C ATOM 1176 NE2 HIS B 33 1.174 1.176 -6.522 1.00 0.00 N ATOM 0 H HIS B 33 4.293 -2.508 -6.417 1.00 0.00 H new ATOM 0 HA HIS B 33 1.518 -3.323 -6.486 1.00 0.00 H new ATOM 0 HB2 HIS B 33 3.461 -1.643 -8.067 1.00 0.00 H new ATOM 0 HB3 HIS B 33 2.010 -2.198 -8.878 1.00 0.00 H new ATOM 0 HD2 HIS B 33 3.253 0.463 -6.530 1.00 0.00 H new ATOM 0 HE1 HIS B 33 -0.933 1.067 -6.933 1.00 0.00 H new ATOM 0 HE2 HIS B 33 1.257 2.108 -6.116 1.00 0.00 H new ATOM 1184 N THR B 34 3.666 -5.149 -8.039 1.00 0.00 N ATOM 1185 CA THR B 34 3.878 -6.360 -8.827 1.00 0.00 C ATOM 1186 C THR B 34 3.351 -7.570 -8.049 1.00 0.00 C ATOM 1187 O THR B 34 2.674 -8.451 -8.584 1.00 0.00 O ATOM 1188 CB THR B 34 5.392 -6.525 -9.085 1.00 0.00 C ATOM 1189 OG1 THR B 34 5.937 -5.365 -9.686 1.00 0.00 O ATOM 1190 CG2 THR B 34 5.720 -7.734 -9.963 1.00 0.00 C ATOM 0 H THR B 34 4.509 -4.843 -7.553 1.00 0.00 H new ATOM 0 HA THR B 34 3.348 -6.287 -9.777 1.00 0.00 H new ATOM 0 HB THR B 34 5.841 -6.685 -8.105 1.00 0.00 H new ATOM 0 HG1 THR B 34 6.897 -5.495 -9.837 1.00 0.00 H new ATOM 0 HG21 THR B 34 6.798 -7.796 -10.108 1.00 0.00 H new ATOM 0 HG22 THR B 34 5.366 -8.643 -9.477 1.00 0.00 H new ATOM 0 HG23 THR B 34 5.229 -7.625 -10.930 1.00 0.00 H new ATOM 1198 N ASN B 35 3.672 -7.637 -6.757 1.00 0.00 N ATOM 1199 CA ASN B 35 3.277 -8.723 -5.871 1.00 0.00 C ATOM 1200 C ASN B 35 2.006 -8.383 -5.101 1.00 0.00 C ATOM 1201 O ASN B 35 1.350 -9.284 -4.573 1.00 0.00 O ATOM 1202 CB ASN B 35 4.442 -9.057 -4.930 1.00 0.00 C ATOM 1203 CG ASN B 35 5.561 -9.760 -5.674 1.00 0.00 C ATOM 1204 OD1 ASN B 35 5.421 -10.946 -5.972 1.00 0.00 O ATOM 1205 ND2 ASN B 35 6.662 -9.088 -5.954 1.00 0.00 N ATOM 0 H ASN B 35 4.227 -6.919 -6.290 1.00 0.00 H new ATOM 0 HA ASN B 35 3.046 -9.604 -6.469 1.00 0.00 H new ATOM 0 HB2 ASN B 35 4.822 -8.141 -4.477 1.00 0.00 H new ATOM 0 HB3 ASN B 35 4.087 -9.691 -4.118 1.00 0.00 H new ATOM 0 HD21 ASN B 35 7.434 -9.551 -6.434 1.00 0.00 H new ATOM 0 HD22 ASN B 35 6.741 -8.106 -5.691 1.00 0.00 H new ATOM 1212 N LYS B 36 1.622 -7.103 -5.085 1.00 0.00 N ATOM 1213 CA LYS B 36 0.455 -6.533 -4.413 1.00 0.00 C ATOM 1214 C LYS B 36 0.538 -6.831 -2.916 1.00 0.00 C ATOM 1215 O LYS B 36 -0.396 -7.394 -2.337 1.00 0.00 O ATOM 1216 CB LYS B 36 -0.856 -6.947 -5.116 1.00 0.00 C ATOM 1217 CG LYS B 36 -0.898 -6.485 -6.585 1.00 0.00 C ATOM 1218 CD LYS B 36 -1.605 -5.147 -6.804 1.00 0.00 C ATOM 1219 CE LYS B 36 -3.139 -5.215 -6.818 1.00 0.00 C ATOM 1220 NZ LYS B 36 -3.691 -6.300 -7.646 1.00 0.00 N ATOM 0 H LYS B 36 2.158 -6.389 -5.577 1.00 0.00 H new ATOM 0 HA LYS B 36 0.451 -5.446 -4.495 1.00 0.00 H new ATOM 0 HB2 LYS B 36 -0.962 -8.031 -5.074 1.00 0.00 H new ATOM 0 HB3 LYS B 36 -1.704 -6.523 -4.579 1.00 0.00 H new ATOM 0 HG2 LYS B 36 0.123 -6.409 -6.959 1.00 0.00 H new ATOM 0 HG3 LYS B 36 -1.399 -7.249 -7.180 1.00 0.00 H new ATOM 0 HD2 LYS B 36 -1.295 -4.457 -6.019 1.00 0.00 H new ATOM 0 HD3 LYS B 36 -1.267 -4.726 -7.751 1.00 0.00 H new ATOM 0 HE2 LYS B 36 -3.495 -5.338 -5.795 1.00 0.00 H new ATOM 0 HE3 LYS B 36 -3.530 -4.264 -7.179 1.00 0.00 H new ATOM 0 HZ1 LYS B 36 -4.711 -6.148 -7.782 1.00 0.00 H new ATOM 0 HZ2 LYS B 36 -3.216 -6.307 -8.571 1.00 0.00 H new ATOM 0 HZ3 LYS B 36 -3.537 -7.212 -7.171 1.00 0.00 H new ATOM 1234 N ARG B 37 1.667 -6.473 -2.282 1.00 0.00 N ATOM 1235 CA ARG B 37 1.891 -6.715 -0.851 1.00 0.00 C ATOM 1236 C ARG B 37 2.469 -5.486 -0.167 1.00 0.00 C ATOM 1237 O ARG B 37 3.179 -4.714 -0.820 1.00 0.00 O ATOM 1238 CB ARG B 37 2.841 -7.909 -0.644 1.00 0.00 C ATOM 1239 CG ARG B 37 2.514 -9.124 -1.520 1.00 0.00 C ATOM 1240 CD ARG B 37 3.082 -10.444 -1.007 1.00 0.00 C ATOM 1241 NE ARG B 37 4.493 -10.394 -0.594 1.00 0.00 N ATOM 1242 CZ ARG B 37 5.068 -11.328 0.172 1.00 0.00 C ATOM 1243 NH1 ARG B 37 4.366 -12.380 0.600 1.00 0.00 N ATOM 1244 NH2 ARG B 37 6.342 -11.186 0.507 1.00 0.00 N ATOM 0 H ARG B 37 2.447 -6.009 -2.748 1.00 0.00 H new ATOM 0 HA ARG B 37 0.923 -6.941 -0.404 1.00 0.00 H new ATOM 0 HB2 ARG B 37 3.862 -7.588 -0.852 1.00 0.00 H new ATOM 0 HB3 ARG B 37 2.808 -8.209 0.403 1.00 0.00 H new ATOM 0 HG2 ARG B 37 1.431 -9.216 -1.602 1.00 0.00 H new ATOM 0 HG3 ARG B 37 2.896 -8.945 -2.525 1.00 0.00 H new ATOM 0 HD2 ARG B 37 2.482 -10.775 -0.159 1.00 0.00 H new ATOM 0 HD3 ARG B 37 2.974 -11.197 -1.788 1.00 0.00 H new ATOM 0 HE ARG B 37 5.062 -9.607 -0.908 1.00 0.00 H new ATOM 0 HH11 ARG B 37 3.384 -12.476 0.343 1.00 0.00 H new ATOM 0 HH12 ARG B 37 4.812 -13.088 1.184 1.00 0.00 H new ATOM 0 HH21 ARG B 37 6.868 -10.375 0.182 1.00 0.00 H new ATOM 0 HH22 ARG B 37 6.797 -11.888 1.090 1.00 0.00 H new ATOM 1258 N ALA B 38 2.232 -5.341 1.138 1.00 0.00 N ATOM 1259 CA ALA B 38 2.709 -4.229 1.953 1.00 0.00 C ATOM 1260 C ALA B 38 3.789 -4.703 2.928 1.00 0.00 C ATOM 1261 O ALA B 38 3.732 -5.837 3.408 1.00 0.00 O ATOM 1262 CB ALA B 38 1.545 -3.629 2.760 1.00 0.00 C ATOM 0 H ALA B 38 1.685 -6.017 1.671 1.00 0.00 H new ATOM 0 HA ALA B 38 3.127 -3.475 1.286 1.00 0.00 H new ATOM 0 HB1 ALA B 38 1.911 -2.800 3.365 1.00 0.00 H new ATOM 0 HB2 ALA B 38 0.776 -3.268 2.077 1.00 0.00 H new ATOM 0 HB3 ALA B 38 1.121 -4.394 3.411 1.00 0.00 H new ATOM 1268 N GLN B 39 4.774 -3.852 3.216 1.00 0.00 N ATOM 1269 CA GLN B 39 5.847 -4.146 4.159 1.00 0.00 C ATOM 1270 C GLN B 39 6.273 -2.853 4.859 1.00 0.00 C ATOM 1271 O GLN B 39 6.228 -1.765 4.281 1.00 0.00 O ATOM 1272 CB GLN B 39 7.025 -4.908 3.518 1.00 0.00 C ATOM 1273 CG GLN B 39 7.668 -4.241 2.298 1.00 0.00 C ATOM 1274 CD GLN B 39 8.902 -5.025 1.842 1.00 0.00 C ATOM 1275 OE1 GLN B 39 8.883 -6.240 1.646 1.00 0.00 O ATOM 1276 NE2 GLN B 39 10.033 -4.374 1.688 1.00 0.00 N ATOM 0 H GLN B 39 4.848 -2.927 2.793 1.00 0.00 H new ATOM 0 HA GLN B 39 5.465 -4.834 4.913 1.00 0.00 H new ATOM 0 HB2 GLN B 39 7.794 -5.053 4.276 1.00 0.00 H new ATOM 0 HB3 GLN B 39 6.676 -5.898 3.225 1.00 0.00 H new ATOM 0 HG2 GLN B 39 6.945 -4.185 1.484 1.00 0.00 H new ATOM 0 HG3 GLN B 39 7.951 -3.217 2.544 1.00 0.00 H new ATOM 0 HE21 GLN B 39 10.067 -3.367 1.846 1.00 0.00 H new ATOM 0 HE22 GLN B 39 10.877 -4.876 1.410 1.00 0.00 H new ATOM 1285 N TYR B 40 6.755 -2.991 6.095 1.00 0.00 N ATOM 1286 CA TYR B 40 7.208 -1.906 6.962 1.00 0.00 C ATOM 1287 C TYR B 40 8.733 -1.684 6.887 1.00 0.00 C ATOM 1288 O TYR B 40 9.326 -1.131 7.812 1.00 0.00 O ATOM 1289 CB TYR B 40 6.720 -2.211 8.393 1.00 0.00 C ATOM 1290 CG TYR B 40 5.205 -2.309 8.538 1.00 0.00 C ATOM 1291 CD1 TYR B 40 4.399 -1.179 8.297 1.00 0.00 C ATOM 1292 CD2 TYR B 40 4.595 -3.514 8.939 1.00 0.00 C ATOM 1293 CE1 TYR B 40 2.998 -1.249 8.426 1.00 0.00 C ATOM 1294 CE2 TYR B 40 3.199 -3.584 9.095 1.00 0.00 C ATOM 1295 CZ TYR B 40 2.389 -2.461 8.824 1.00 0.00 C ATOM 1296 OH TYR B 40 1.036 -2.589 8.899 1.00 0.00 O ATOM 0 H TYR B 40 6.844 -3.905 6.538 1.00 0.00 H new ATOM 0 HA TYR B 40 6.779 -0.963 6.624 1.00 0.00 H new ATOM 0 HB2 TYR B 40 7.165 -3.150 8.723 1.00 0.00 H new ATOM 0 HB3 TYR B 40 7.087 -1.432 9.062 1.00 0.00 H new ATOM 0 HD1 TYR B 40 4.862 -0.246 8.009 1.00 0.00 H new ATOM 0 HD2 TYR B 40 5.202 -4.387 9.127 1.00 0.00 H new ATOM 0 HE1 TYR B 40 2.391 -0.379 8.221 1.00 0.00 H new ATOM 0 HE2 TYR B 40 2.743 -4.506 9.425 1.00 0.00 H new ATOM 0 HH TYR B 40 0.619 -2.084 8.170 1.00 0.00 H new ATOM 1306 N ARG B 41 9.411 -2.161 5.837 1.00 0.00 N ATOM 1307 CA ARG B 41 10.860 -2.017 5.642 1.00 0.00 C ATOM 1308 C ARG B 41 11.139 -1.745 4.167 1.00 0.00 C ATOM 1309 O ARG B 41 10.282 -2.048 3.346 1.00 0.00 O ATOM 1310 CB ARG B 41 11.631 -3.239 6.174 1.00 0.00 C ATOM 1311 CG ARG B 41 11.087 -4.606 5.736 1.00 0.00 C ATOM 1312 CD ARG B 41 10.078 -5.176 6.744 1.00 0.00 C ATOM 1313 NE ARG B 41 9.383 -6.334 6.176 1.00 0.00 N ATOM 1314 CZ ARG B 41 8.700 -7.265 6.840 1.00 0.00 C ATOM 1315 NH1 ARG B 41 8.467 -7.124 8.138 1.00 0.00 N ATOM 1316 NH2 ARG B 41 8.245 -8.332 6.196 1.00 0.00 N ATOM 0 H ARG B 41 8.957 -2.671 5.080 1.00 0.00 H new ATOM 0 HA ARG B 41 11.220 -1.168 6.223 1.00 0.00 H new ATOM 0 HB2 ARG B 41 12.669 -3.160 5.851 1.00 0.00 H new ATOM 0 HB3 ARG B 41 11.632 -3.200 7.263 1.00 0.00 H new ATOM 0 HG2 ARG B 41 10.610 -4.510 4.761 1.00 0.00 H new ATOM 0 HG3 ARG B 41 11.915 -5.305 5.618 1.00 0.00 H new ATOM 0 HD2 ARG B 41 10.594 -5.467 7.659 1.00 0.00 H new ATOM 0 HD3 ARG B 41 9.354 -4.408 7.017 1.00 0.00 H new ATOM 0 HE ARG B 41 9.427 -6.439 5.162 1.00 0.00 H new ATOM 0 HH11 ARG B 41 8.811 -6.300 8.631 1.00 0.00 H new ATOM 0 HH12 ARG B 41 7.944 -7.839 8.643 1.00 0.00 H new ATOM 0 HH21 ARG B 41 8.419 -8.437 5.196 1.00 0.00 H new ATOM 0 HH22 ARG B 41 7.722 -9.047 6.701 1.00 0.00 H new ATOM 1330 N HIS B 42 12.305 -1.184 3.833 1.00 0.00 N ATOM 1331 CA HIS B 42 12.685 -0.839 2.457 1.00 0.00 C ATOM 1332 C HIS B 42 12.750 -2.073 1.533 1.00 0.00 C ATOM 1333 O HIS B 42 13.092 -3.170 2.006 1.00 0.00 O ATOM 1334 CB HIS B 42 14.007 -0.043 2.473 1.00 0.00 C ATOM 1335 CG HIS B 42 13.982 1.225 1.657 1.00 0.00 C ATOM 1336 ND1 HIS B 42 14.883 1.554 0.642 1.00 0.00 N ATOM 1337 CD2 HIS B 42 13.103 2.252 1.827 1.00 0.00 C ATOM 1338 CE1 HIS B 42 14.507 2.773 0.213 1.00 0.00 C ATOM 1339 NE2 HIS B 42 13.442 3.212 0.902 1.00 0.00 N ATOM 0 H HIS B 42 13.023 -0.953 4.520 1.00 0.00 H new ATOM 0 HA HIS B 42 11.905 -0.207 2.032 1.00 0.00 H new ATOM 0 HB2 HIS B 42 14.253 0.208 3.505 1.00 0.00 H new ATOM 0 HB3 HIS B 42 14.807 -0.684 2.102 1.00 0.00 H new ATOM 0 HD2 HIS B 42 12.299 2.302 2.546 1.00 0.00 H new ATOM 0 HE1 HIS B 42 14.996 3.323 -0.578 1.00 0.00 H new ATOM 0 HE2 HIS B 42 12.966 4.104 0.764 1.00 0.00 H new ATOM 1347 N PRO B 43 12.521 -1.925 0.214 1.00 0.00 N ATOM 1348 CA PRO B 43 12.528 -3.039 -0.732 1.00 0.00 C ATOM 1349 C PRO B 43 13.907 -3.485 -1.238 1.00 0.00 C ATOM 1350 O PRO B 43 14.299 -3.185 -2.364 1.00 0.00 O ATOM 1351 CB PRO B 43 11.607 -2.587 -1.862 1.00 0.00 C ATOM 1352 CG PRO B 43 11.784 -1.080 -1.909 1.00 0.00 C ATOM 1353 CD PRO B 43 12.110 -0.694 -0.465 1.00 0.00 C ATOM 0 HA PRO B 43 12.186 -3.946 -0.233 1.00 0.00 H new ATOM 0 HB2 PRO B 43 11.883 -3.050 -2.809 1.00 0.00 H new ATOM 0 HB3 PRO B 43 10.570 -2.860 -1.664 1.00 0.00 H new ATOM 0 HG2 PRO B 43 12.587 -0.795 -2.588 1.00 0.00 H new ATOM 0 HG3 PRO B 43 10.879 -0.584 -2.259 1.00 0.00 H new ATOM 0 HD2 PRO B 43 12.906 0.050 -0.433 1.00 0.00 H new ATOM 0 HD3 PRO B 43 11.241 -0.253 0.024 1.00 0.00 H new