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: B 30 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: B 42 HIS : no HD1:sc= -0.74 X(o=-0.74,f=-1.1) USER MOD Set 2.1: A 40 TYR OH : rot -120:sc= -0.281 USER MOD Set 2.2: B 33 HIS : no HD1:sc= 0.183 K(o=0.059,f=-2.1) USER MOD Set 2.3: B 36 LYS NZ :NH3+ 134:sc= 0.157 (180deg=-0.264) 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 USER MOD Single : A 29 TYR OH : rot 180:sc= -0.0232 USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 HIS : no HD1:sc= -1.06 K(o=-1.1,f=-3.6) USER MOD Single : A 34 THR OG1 : rot 86:sc= 0.0885 USER MOD Single : A 35 ASN : amide:sc= 1.13 K(o=1.1,f=-0.011) USER MOD Single : A 36 LYS NZ :NH3+ 156:sc= -0.0891 (180deg=-0.658) USER MOD Single : A 39 GLN : amide:sc= -0.206 X(o=-0.21,f=-0.31) USER MOD Single : A 42 HIS : no HD1:sc= -0.408 X(o=-0.41,f=-0.66) USER MOD Single : B 23 SER OG : rot -150:sc= -0.204 USER MOD Single : B 24 SER OG : rot 180:sc= 0 USER MOD Single : B 28 THR OG1 : rot -8:sc= 1.04 USER MOD Single : B 29 TYR OH : rot 180:sc= -0.054 USER MOD Single : B 34 THR OG1 : rot 92:sc= 1.2 USER MOD Single : B 35 ASN : amide:sc= 0.638 K(o=0.64,f=-0.0069) USER MOD Single : B 39 GLN : amide:sc= -0.897 X(o=-0.9,f=-0.43) USER MOD Single : B 40 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 160 N LEU A 14 -13.528 5.241 3.653 1.00 0.00 N ATOM 161 CA LEU A 14 -13.076 3.877 3.879 1.00 0.00 C ATOM 162 C LEU A 14 -13.131 3.528 5.366 1.00 0.00 C ATOM 163 O LEU A 14 -13.180 4.441 6.197 1.00 0.00 O ATOM 164 CB LEU A 14 -11.608 3.811 3.441 1.00 0.00 C ATOM 165 CG LEU A 14 -11.429 3.780 1.922 1.00 0.00 C ATOM 166 CD1 LEU A 14 -9.979 4.144 1.634 1.00 0.00 C ATOM 167 CD2 LEU A 14 -11.739 2.398 1.349 1.00 0.00 C ATOM 0 HA LEU A 14 -13.711 3.184 3.326 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -11.077 4.673 3.845 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -11.147 2.922 3.872 1.00 0.00 H new ATOM 0 HG LEU A 14 -12.118 4.483 1.455 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -9.808 4.133 0.558 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -9.769 5.140 2.025 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -9.320 3.420 2.113 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -11.601 2.413 0.268 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -11.067 1.662 1.790 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -12.770 2.131 1.580 1.00 0.00 H new ATOM 179 N PRO A 15 -13.093 2.232 5.719 1.00 0.00 N ATOM 180 CA PRO A 15 -13.101 1.822 7.113 1.00 0.00 C ATOM 181 C PRO A 15 -11.723 2.074 7.742 1.00 0.00 C ATOM 182 O PRO A 15 -10.736 2.286 7.023 1.00 0.00 O ATOM 183 CB PRO A 15 -13.397 0.323 7.098 1.00 0.00 C ATOM 184 CG PRO A 15 -12.909 -0.147 5.734 1.00 0.00 C ATOM 185 CD PRO A 15 -13.045 1.073 4.834 1.00 0.00 C ATOM 0 HA PRO A 15 -13.837 2.377 7.694 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -12.877 -0.193 7.905 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -14.461 0.127 7.228 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -11.876 -0.492 5.780 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -13.507 -0.980 5.365 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -12.203 1.144 4.146 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -13.948 1.010 4.227 1.00 0.00 H new ATOM 193 N PRO A 16 -11.620 2.049 9.081 1.00 0.00 N ATOM 194 CA PRO A 16 -10.342 2.230 9.744 1.00 0.00 C ATOM 195 C PRO A 16 -9.516 0.992 9.395 1.00 0.00 C ATOM 196 O PRO A 16 -10.057 -0.102 9.193 1.00 0.00 O ATOM 197 CB PRO A 16 -10.651 2.362 11.234 1.00 0.00 C ATOM 198 CG PRO A 16 -11.964 1.599 11.382 1.00 0.00 C ATOM 199 CD PRO A 16 -12.677 1.806 10.047 1.00 0.00 C ATOM 0 HA PRO A 16 -9.778 3.112 9.442 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -9.862 1.930 11.849 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -10.754 3.405 11.534 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -11.789 0.541 11.579 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -12.556 1.984 12.212 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -13.264 0.929 9.775 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -13.366 2.649 10.096 1.00 0.00 H new ATOM 207 N GLY A 17 -8.205 1.165 9.314 1.00 0.00 N ATOM 208 CA GLY A 17 -7.288 0.100 8.964 1.00 0.00 C ATOM 209 C GLY A 17 -7.079 0.037 7.448 1.00 0.00 C ATOM 210 O GLY A 17 -6.183 -0.671 6.979 1.00 0.00 O ATOM 0 H GLY A 17 -7.747 2.059 9.492 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -6.331 0.260 9.461 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -7.677 -0.853 9.322 1.00 0.00 H new ATOM 214 N TRP A 18 -7.880 0.743 6.645 1.00 0.00 N ATOM 215 CA TRP A 18 -7.735 0.777 5.201 1.00 0.00 C ATOM 216 C TRP A 18 -7.284 2.179 4.822 1.00 0.00 C ATOM 217 O TRP A 18 -7.812 3.169 5.322 1.00 0.00 O ATOM 218 CB TRP A 18 -9.046 0.374 4.537 1.00 0.00 C ATOM 219 CG TRP A 18 -9.217 -1.104 4.419 1.00 0.00 C ATOM 220 CD1 TRP A 18 -9.771 -1.911 5.348 1.00 0.00 C ATOM 221 CD2 TRP A 18 -8.832 -1.966 3.307 1.00 0.00 C ATOM 222 NE1 TRP A 18 -9.780 -3.207 4.877 1.00 0.00 N ATOM 223 CE2 TRP A 18 -9.193 -3.304 3.629 1.00 0.00 C ATOM 224 CE3 TRP A 18 -8.238 -1.741 2.046 1.00 0.00 C ATOM 225 CZ2 TRP A 18 -8.967 -4.361 2.732 1.00 0.00 C ATOM 226 CZ3 TRP A 18 -8.029 -2.775 1.116 1.00 0.00 C ATOM 227 CH2 TRP A 18 -8.393 -4.089 1.473 1.00 0.00 C ATOM 0 H TRP A 18 -8.654 1.311 6.991 1.00 0.00 H new ATOM 0 HA TRP A 18 -6.988 0.064 4.852 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -9.877 0.784 5.110 1.00 0.00 H new ATOM 0 HB3 TRP A 18 -9.094 0.819 3.543 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -10.148 -1.592 6.309 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -10.172 -3.998 5.387 1.00 0.00 H new ATOM 0 HE3 TRP A 18 -7.933 -0.738 1.786 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -9.230 -5.372 3.004 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -7.598 -2.566 0.148 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -8.230 -4.897 0.775 1.00 0.00 H new ATOM 238 N GLU A 19 -6.312 2.255 3.920 1.00 0.00 N ATOM 239 CA GLU A 19 -5.734 3.506 3.445 1.00 0.00 C ATOM 240 C GLU A 19 -5.936 3.647 1.937 1.00 0.00 C ATOM 241 O GLU A 19 -6.068 2.633 1.241 1.00 0.00 O ATOM 242 CB GLU A 19 -4.243 3.481 3.824 1.00 0.00 C ATOM 243 CG GLU A 19 -3.521 4.808 3.572 1.00 0.00 C ATOM 244 CD GLU A 19 -4.290 5.979 4.193 1.00 0.00 C ATOM 245 OE1 GLU A 19 -4.540 5.983 5.422 1.00 0.00 O ATOM 246 OE2 GLU A 19 -4.795 6.800 3.393 1.00 0.00 O ATOM 0 H GLU A 19 -5.895 1.430 3.489 1.00 0.00 H new ATOM 0 HA GLU A 19 -6.219 4.368 3.902 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -4.150 3.221 4.879 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -3.746 2.694 3.257 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -2.516 4.765 3.992 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -3.411 4.968 2.499 1.00 0.00 H new ATOM 253 N ARG A 20 -6.009 4.878 1.419 1.00 0.00 N ATOM 254 CA ARG A 20 -6.182 5.132 -0.009 1.00 0.00 C ATOM 255 C ARG A 20 -4.926 5.835 -0.462 1.00 0.00 C ATOM 256 O ARG A 20 -4.603 6.926 0.019 1.00 0.00 O ATOM 257 CB ARG A 20 -7.417 6.009 -0.254 1.00 0.00 C ATOM 258 CG ARG A 20 -7.745 6.229 -1.741 1.00 0.00 C ATOM 259 CD ARG A 20 -9.029 7.058 -1.899 1.00 0.00 C ATOM 260 NE ARG A 20 -8.833 8.450 -1.467 1.00 0.00 N ATOM 261 CZ ARG A 20 -9.695 9.252 -0.831 1.00 0.00 C ATOM 262 NH1 ARG A 20 -10.966 8.908 -0.641 1.00 0.00 N ATOM 263 NH2 ARG A 20 -9.260 10.432 -0.407 1.00 0.00 N ATOM 0 H ARG A 20 -5.949 5.726 1.983 1.00 0.00 H new ATOM 0 HA ARG A 20 -6.338 4.207 -0.564 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -8.278 5.550 0.233 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -7.261 6.978 0.220 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -6.915 6.739 -2.230 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -7.865 5.266 -2.238 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -9.347 7.042 -2.941 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -9.829 6.605 -1.314 1.00 0.00 H new ATOM 0 HE ARG A 20 -7.922 8.857 -1.680 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -11.308 8.010 -0.984 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -11.598 9.542 -0.152 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -8.291 10.707 -0.569 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -9.895 11.064 0.081 1.00 0.00 H new ATOM 277 N VAL A 21 -4.234 5.228 -1.410 1.00 0.00 N ATOM 278 CA VAL A 21 -3.007 5.794 -1.944 1.00 0.00 C ATOM 279 C VAL A 21 -3.357 6.362 -3.312 1.00 0.00 C ATOM 280 O VAL A 21 -4.100 5.727 -4.064 1.00 0.00 O ATOM 281 CB VAL A 21 -1.915 4.718 -1.997 1.00 0.00 C ATOM 282 CG1 VAL A 21 -0.631 5.246 -2.649 1.00 0.00 C ATOM 283 CG2 VAL A 21 -1.587 4.233 -0.575 1.00 0.00 C ATOM 0 H VAL A 21 -4.503 4.337 -1.828 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.605 6.590 -1.317 1.00 0.00 H new ATOM 0 HB VAL A 21 -2.297 3.894 -2.600 1.00 0.00 H new ATOM 0 HG11 VAL A 21 0.119 4.455 -2.668 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -0.846 5.567 -3.668 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -0.252 6.091 -2.074 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -0.811 3.469 -0.621 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -1.234 5.073 0.024 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -2.483 3.813 -0.118 1.00 0.00 H new ATOM 293 N GLU A 22 -2.826 7.541 -3.625 1.00 0.00 N ATOM 294 CA GLU A 22 -3.035 8.241 -4.880 1.00 0.00 C ATOM 295 C GLU A 22 -1.664 8.514 -5.497 1.00 0.00 C ATOM 296 O GLU A 22 -0.742 8.984 -4.824 1.00 0.00 O ATOM 297 CB GLU A 22 -3.870 9.515 -4.663 1.00 0.00 C ATOM 298 CG GLU A 22 -3.352 10.486 -3.591 1.00 0.00 C ATOM 299 CD GLU A 22 -4.217 11.747 -3.533 1.00 0.00 C ATOM 300 OE1 GLU A 22 -4.286 12.485 -4.548 1.00 0.00 O ATOM 301 OE2 GLU A 22 -4.872 11.990 -2.496 1.00 0.00 O ATOM 0 H GLU A 22 -2.217 8.050 -2.985 1.00 0.00 H new ATOM 0 HA GLU A 22 -3.612 7.633 -5.577 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -3.932 10.051 -5.610 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -4.885 9.219 -4.397 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -3.353 9.994 -2.618 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -2.319 10.758 -3.809 1.00 0.00 H new ATOM 308 N SER A 23 -1.493 8.152 -6.761 1.00 0.00 N ATOM 309 CA SER A 23 -0.286 8.317 -7.561 1.00 0.00 C ATOM 310 C SER A 23 -0.704 8.544 -9.017 1.00 0.00 C ATOM 311 O SER A 23 -1.864 8.308 -9.363 1.00 0.00 O ATOM 312 CB SER A 23 0.571 7.061 -7.406 1.00 0.00 C ATOM 313 OG SER A 23 1.034 6.960 -6.070 1.00 0.00 O ATOM 0 H SER A 23 -2.243 7.706 -7.290 1.00 0.00 H new ATOM 0 HA SER A 23 0.303 9.174 -7.234 1.00 0.00 H new ATOM 0 HB2 SER A 23 -0.011 6.177 -7.667 1.00 0.00 H new ATOM 0 HB3 SER A 23 1.417 7.099 -8.092 1.00 0.00 H new ATOM 0 HG SER A 23 1.582 6.153 -5.974 1.00 0.00 H new ATOM 319 N SER A 24 0.224 8.935 -9.888 1.00 0.00 N ATOM 320 CA SER A 24 -0.087 9.205 -11.287 1.00 0.00 C ATOM 321 C SER A 24 0.396 8.125 -12.258 1.00 0.00 C ATOM 322 O SER A 24 -0.178 7.993 -13.338 1.00 0.00 O ATOM 323 CB SER A 24 0.514 10.561 -11.643 1.00 0.00 C ATOM 324 OG SER A 24 0.024 11.580 -10.785 1.00 0.00 O ATOM 0 H SER A 24 1.205 9.072 -9.645 1.00 0.00 H new ATOM 0 HA SER A 24 -1.172 9.207 -11.395 1.00 0.00 H new ATOM 0 HB2 SER A 24 1.600 10.511 -11.569 1.00 0.00 H new ATOM 0 HB3 SER A 24 0.276 10.807 -12.678 1.00 0.00 H new ATOM 0 HG SER A 24 0.426 12.438 -11.034 1.00 0.00 H new ATOM 330 N GLU A 25 1.414 7.338 -11.900 1.00 0.00 N ATOM 331 CA GLU A 25 1.920 6.285 -12.787 1.00 0.00 C ATOM 332 C GLU A 25 0.967 5.096 -12.706 1.00 0.00 C ATOM 333 O GLU A 25 0.730 4.394 -13.690 1.00 0.00 O ATOM 334 CB GLU A 25 3.325 5.825 -12.355 1.00 0.00 C ATOM 335 CG GLU A 25 4.109 5.101 -13.464 1.00 0.00 C ATOM 336 CD GLU A 25 4.712 6.065 -14.490 1.00 0.00 C ATOM 337 OE1 GLU A 25 5.372 7.041 -14.069 1.00 0.00 O ATOM 338 OE2 GLU A 25 4.566 5.850 -15.714 1.00 0.00 O ATOM 0 H GLU A 25 1.902 7.408 -11.007 1.00 0.00 H new ATOM 0 HA GLU A 25 1.982 6.675 -13.803 1.00 0.00 H new ATOM 0 HB2 GLU A 25 3.896 6.693 -12.026 1.00 0.00 H new ATOM 0 HB3 GLU A 25 3.232 5.161 -11.496 1.00 0.00 H new ATOM 0 HG2 GLU A 25 4.907 4.512 -13.013 1.00 0.00 H new ATOM 0 HG3 GLU A 25 3.446 4.402 -13.974 1.00 0.00 H new ATOM 345 N PHE A 26 0.422 4.883 -11.506 1.00 0.00 N ATOM 346 CA PHE A 26 -0.497 3.814 -11.192 1.00 0.00 C ATOM 347 C PHE A 26 -1.929 4.350 -11.282 1.00 0.00 C ATOM 348 O PHE A 26 -2.682 4.020 -12.198 1.00 0.00 O ATOM 349 CB PHE A 26 -0.178 3.229 -9.795 1.00 0.00 C ATOM 350 CG PHE A 26 1.287 3.098 -9.424 1.00 0.00 C ATOM 351 CD1 PHE A 26 2.167 2.454 -10.312 1.00 0.00 C ATOM 352 CD2 PHE A 26 1.769 3.568 -8.181 1.00 0.00 C ATOM 353 CE1 PHE A 26 3.518 2.291 -9.975 1.00 0.00 C ATOM 354 CE2 PHE A 26 3.126 3.412 -7.857 1.00 0.00 C ATOM 355 CZ PHE A 26 4.004 2.784 -8.754 1.00 0.00 C ATOM 0 H PHE A 26 0.624 5.479 -10.704 1.00 0.00 H new ATOM 0 HA PHE A 26 -0.391 2.999 -11.909 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -0.663 3.855 -9.046 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -0.634 2.241 -9.728 1.00 0.00 H new ATOM 0 HD1 PHE A 26 1.800 2.083 -11.258 1.00 0.00 H new ATOM 0 HD2 PHE A 26 1.096 4.045 -7.484 1.00 0.00 H new ATOM 0 HE1 PHE A 26 4.186 1.785 -10.656 1.00 0.00 H new ATOM 0 HE2 PHE A 26 3.497 3.778 -6.911 1.00 0.00 H new ATOM 0 HZ PHE A 26 5.050 2.680 -8.506 1.00 0.00 H new ATOM 365 N GLY A 27 -2.293 5.214 -10.339 1.00 0.00 N ATOM 366 CA GLY A 27 -3.587 5.827 -10.168 1.00 0.00 C ATOM 367 C GLY A 27 -3.853 5.732 -8.678 1.00 0.00 C ATOM 368 O GLY A 27 -2.979 5.992 -7.849 1.00 0.00 O ATOM 0 H GLY A 27 -1.633 5.521 -9.624 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -3.584 6.863 -10.506 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -4.353 5.306 -10.743 1.00 0.00 H new ATOM 372 N THR A 28 -5.049 5.287 -8.343 1.00 0.00 N ATOM 373 CA THR A 28 -5.530 5.124 -6.987 1.00 0.00 C ATOM 374 C THR A 28 -5.677 3.633 -6.675 1.00 0.00 C ATOM 375 O THR A 28 -6.224 2.886 -7.501 1.00 0.00 O ATOM 376 CB THR A 28 -6.898 5.820 -6.847 1.00 0.00 C ATOM 377 OG1 THR A 28 -7.102 6.877 -7.773 1.00 0.00 O ATOM 378 CG2 THR A 28 -7.132 6.340 -5.426 1.00 0.00 C ATOM 0 H THR A 28 -5.742 5.018 -9.041 1.00 0.00 H new ATOM 0 HA THR A 28 -4.821 5.570 -6.289 1.00 0.00 H new ATOM 0 HB THR A 28 -7.626 5.041 -7.075 1.00 0.00 H new ATOM 0 HG1 THR A 28 -7.988 7.271 -7.629 1.00 0.00 H new ATOM 0 HG21 THR A 28 -8.107 6.823 -5.371 1.00 0.00 H new ATOM 0 HG22 THR A 28 -7.100 5.507 -4.724 1.00 0.00 H new ATOM 0 HG23 THR A 28 -6.355 7.061 -5.170 1.00 0.00 H new ATOM 386 N TYR A 29 -5.166 3.178 -5.531 1.00 0.00 N ATOM 387 CA TYR A 29 -5.278 1.782 -5.092 1.00 0.00 C ATOM 388 C TYR A 29 -5.505 1.734 -3.579 1.00 0.00 C ATOM 389 O TYR A 29 -5.277 2.731 -2.881 1.00 0.00 O ATOM 390 CB TYR A 29 -4.108 0.919 -5.574 1.00 0.00 C ATOM 391 CG TYR A 29 -2.755 1.283 -5.007 1.00 0.00 C ATOM 392 CD1 TYR A 29 -1.974 2.284 -5.615 1.00 0.00 C ATOM 393 CD2 TYR A 29 -2.285 0.620 -3.860 1.00 0.00 C ATOM 394 CE1 TYR A 29 -0.715 2.614 -5.086 1.00 0.00 C ATOM 395 CE2 TYR A 29 -1.031 0.951 -3.326 1.00 0.00 C ATOM 396 CZ TYR A 29 -0.234 1.936 -3.947 1.00 0.00 C ATOM 397 OH TYR A 29 0.995 2.232 -3.457 1.00 0.00 O ATOM 0 H TYR A 29 -4.658 3.771 -4.875 1.00 0.00 H new ATOM 0 HA TYR A 29 -6.151 1.332 -5.565 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -4.319 -0.121 -5.325 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -4.056 0.982 -6.661 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -2.343 2.799 -6.489 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -2.888 -0.143 -3.391 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -0.117 3.385 -5.550 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -0.675 0.451 -2.438 1.00 0.00 H new ATOM 0 HH TYR A 29 1.176 1.677 -2.670 1.00 0.00 H new ATOM 407 N TYR A 30 -5.903 0.574 -3.041 1.00 0.00 N ATOM 408 CA TYR A 30 -6.194 0.394 -1.626 1.00 0.00 C ATOM 409 C TYR A 30 -5.325 -0.717 -1.022 1.00 0.00 C ATOM 410 O TYR A 30 -5.153 -1.768 -1.643 1.00 0.00 O ATOM 411 CB TYR A 30 -7.677 0.000 -1.542 1.00 0.00 C ATOM 412 CG TYR A 30 -8.678 0.867 -2.303 1.00 0.00 C ATOM 413 CD1 TYR A 30 -9.052 2.150 -1.857 1.00 0.00 C ATOM 414 CD2 TYR A 30 -9.284 0.348 -3.457 1.00 0.00 C ATOM 415 CE1 TYR A 30 -10.100 2.855 -2.487 1.00 0.00 C ATOM 416 CE2 TYR A 30 -10.344 1.026 -4.082 1.00 0.00 C ATOM 417 CZ TYR A 30 -10.789 2.267 -3.578 1.00 0.00 C ATOM 418 OH TYR A 30 -11.864 2.863 -4.167 1.00 0.00 O ATOM 0 H TYR A 30 -6.032 -0.275 -3.591 1.00 0.00 H new ATOM 0 HA TYR A 30 -5.982 1.306 -1.068 1.00 0.00 H new ATOM 0 HB2 TYR A 30 -7.775 -1.024 -1.903 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -7.966 -0.004 -0.491 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -8.531 2.599 -1.024 1.00 0.00 H new ATOM 0 HD2 TYR A 30 -8.931 -0.585 -3.870 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -10.376 3.839 -2.139 1.00 0.00 H new ATOM 0 HE2 TYR A 30 -10.820 0.596 -4.951 1.00 0.00 H new ATOM 0 HH TYR A 30 -12.192 2.298 -4.898 1.00 0.00 H new ATOM 428 N VAL A 31 -4.819 -0.532 0.199 1.00 0.00 N ATOM 429 CA VAL A 31 -3.987 -1.522 0.901 1.00 0.00 C ATOM 430 C VAL A 31 -4.677 -1.871 2.220 1.00 0.00 C ATOM 431 O VAL A 31 -5.370 -1.042 2.816 1.00 0.00 O ATOM 432 CB VAL A 31 -2.541 -1.016 1.112 1.00 0.00 C ATOM 433 CG1 VAL A 31 -1.628 -2.053 1.803 1.00 0.00 C ATOM 434 CG2 VAL A 31 -1.844 -0.663 -0.211 1.00 0.00 C ATOM 0 H VAL A 31 -4.975 0.319 0.738 1.00 0.00 H new ATOM 0 HA VAL A 31 -3.892 -2.421 0.293 1.00 0.00 H new ATOM 0 HB VAL A 31 -2.667 -0.136 1.742 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -0.628 -1.636 1.921 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -2.036 -2.301 2.783 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -1.575 -2.955 1.193 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -0.832 -0.313 -0.007 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -1.801 -1.547 -0.847 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -2.404 0.122 -0.719 1.00 0.00 H new ATOM 444 N ASP A 32 -4.502 -3.114 2.665 1.00 0.00 N ATOM 445 CA ASP A 32 -5.047 -3.672 3.893 1.00 0.00 C ATOM 446 C ASP A 32 -3.969 -3.882 4.952 1.00 0.00 C ATOM 447 O ASP A 32 -3.112 -4.749 4.773 1.00 0.00 O ATOM 448 CB ASP A 32 -5.674 -5.037 3.602 1.00 0.00 C ATOM 449 CG ASP A 32 -6.280 -5.663 4.856 1.00 0.00 C ATOM 450 OD1 ASP A 32 -6.544 -4.947 5.852 1.00 0.00 O ATOM 451 OD2 ASP A 32 -6.411 -6.906 4.845 1.00 0.00 O ATOM 0 H ASP A 32 -3.945 -3.793 2.147 1.00 0.00 H new ATOM 0 HA ASP A 32 -5.785 -2.962 4.267 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -6.447 -4.927 2.841 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -4.916 -5.705 3.192 1.00 0.00 H new ATOM 456 N HIS A 33 -4.006 -3.140 6.059 1.00 0.00 N ATOM 457 CA HIS A 33 -3.031 -3.296 7.139 1.00 0.00 C ATOM 458 C HIS A 33 -3.207 -4.632 7.876 1.00 0.00 C ATOM 459 O HIS A 33 -2.264 -5.118 8.504 1.00 0.00 O ATOM 460 CB HIS A 33 -3.190 -2.144 8.159 1.00 0.00 C ATOM 461 CG HIS A 33 -2.081 -1.137 8.110 1.00 0.00 C ATOM 462 ND1 HIS A 33 -0.951 -1.166 8.924 1.00 0.00 N ATOM 463 CD2 HIS A 33 -1.955 -0.132 7.200 1.00 0.00 C ATOM 464 CE1 HIS A 33 -0.141 -0.206 8.453 1.00 0.00 C ATOM 465 NE2 HIS A 33 -0.709 0.413 7.403 1.00 0.00 N ATOM 0 H HIS A 33 -4.707 -2.419 6.232 1.00 0.00 H new ATOM 0 HA HIS A 33 -2.039 -3.275 6.688 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -4.137 -1.637 7.976 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -3.243 -2.565 9.163 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -2.686 0.175 6.467 1.00 0.00 H new ATOM 0 HE1 HIS A 33 0.830 0.036 8.860 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -0.287 1.160 6.851 1.00 0.00 H new ATOM 473 N THR A 34 -4.385 -5.254 7.788 1.00 0.00 N ATOM 474 CA THR A 34 -4.699 -6.509 8.456 1.00 0.00 C ATOM 475 C THR A 34 -4.023 -7.715 7.810 1.00 0.00 C ATOM 476 O THR A 34 -3.684 -8.661 8.522 1.00 0.00 O ATOM 477 CB THR A 34 -6.229 -6.715 8.435 1.00 0.00 C ATOM 478 OG1 THR A 34 -6.904 -5.537 8.822 1.00 0.00 O ATOM 479 CG2 THR A 34 -6.705 -7.840 9.353 1.00 0.00 C ATOM 0 H THR A 34 -5.161 -4.887 7.237 1.00 0.00 H new ATOM 0 HA THR A 34 -4.321 -6.439 9.476 1.00 0.00 H new ATOM 0 HB THR A 34 -6.462 -6.984 7.405 1.00 0.00 H new ATOM 0 HG1 THR A 34 -7.021 -4.956 8.042 1.00 0.00 H new ATOM 0 HG21 THR A 34 -7.789 -7.928 9.288 1.00 0.00 H new ATOM 0 HG22 THR A 34 -6.245 -8.779 9.046 1.00 0.00 H new ATOM 0 HG23 THR A 34 -6.420 -7.616 10.381 1.00 0.00 H new ATOM 487 N ASN A 35 -3.791 -7.685 6.494 1.00 0.00 N ATOM 488 CA ASN A 35 -3.197 -8.803 5.759 1.00 0.00 C ATOM 489 C ASN A 35 -2.015 -8.403 4.890 1.00 0.00 C ATOM 490 O ASN A 35 -1.435 -9.277 4.246 1.00 0.00 O ATOM 491 CB ASN A 35 -4.269 -9.445 4.862 1.00 0.00 C ATOM 492 CG ASN A 35 -5.376 -10.127 5.645 1.00 0.00 C ATOM 493 OD1 ASN A 35 -5.336 -11.333 5.865 1.00 0.00 O ATOM 494 ND2 ASN A 35 -6.401 -9.399 6.044 1.00 0.00 N ATOM 0 H ASN A 35 -4.011 -6.880 5.907 1.00 0.00 H new ATOM 0 HA ASN A 35 -2.824 -9.502 6.507 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -4.705 -8.678 4.223 1.00 0.00 H new ATOM 0 HB3 ASN A 35 -3.795 -10.175 4.206 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -7.175 -9.838 6.543 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -6.420 -8.397 5.854 1.00 0.00 H new ATOM 501 N LYS A 36 -1.646 -7.118 4.852 1.00 0.00 N ATOM 502 CA LYS A 36 -0.536 -6.592 4.051 1.00 0.00 C ATOM 503 C LYS A 36 -0.758 -6.883 2.567 1.00 0.00 C ATOM 504 O LYS A 36 0.153 -7.359 1.883 1.00 0.00 O ATOM 505 CB LYS A 36 0.798 -7.159 4.579 1.00 0.00 C ATOM 506 CG LYS A 36 1.136 -6.643 5.982 1.00 0.00 C ATOM 507 CD LYS A 36 1.843 -5.306 5.871 1.00 0.00 C ATOM 508 CE LYS A 36 2.807 -5.075 7.027 1.00 0.00 C ATOM 509 NZ LYS A 36 3.873 -6.103 7.081 1.00 0.00 N ATOM 0 H LYS A 36 -2.124 -6.396 5.392 1.00 0.00 H new ATOM 0 HA LYS A 36 -0.492 -5.507 4.149 1.00 0.00 H new ATOM 0 HB2 LYS A 36 0.745 -8.248 4.598 1.00 0.00 H new ATOM 0 HB3 LYS A 36 1.601 -6.891 3.893 1.00 0.00 H new ATOM 0 HG2 LYS A 36 0.225 -6.537 6.572 1.00 0.00 H new ATOM 0 HG3 LYS A 36 1.771 -7.360 6.502 1.00 0.00 H new ATOM 0 HD2 LYS A 36 2.389 -5.261 4.929 1.00 0.00 H new ATOM 0 HD3 LYS A 36 1.104 -4.505 5.849 1.00 0.00 H new ATOM 0 HE2 LYS A 36 3.260 -4.089 6.928 1.00 0.00 H new ATOM 0 HE3 LYS A 36 2.253 -5.079 7.966 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 4.701 -5.718 7.579 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 3.522 -6.940 7.588 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 4.144 -6.373 6.114 1.00 0.00 H new ATOM 523 N ARG A 37 -1.963 -6.624 2.048 1.00 0.00 N ATOM 524 CA ARG A 37 -2.279 -6.882 0.642 1.00 0.00 C ATOM 525 C ARG A 37 -2.808 -5.633 -0.027 1.00 0.00 C ATOM 526 O ARG A 37 -3.491 -4.840 0.625 1.00 0.00 O ATOM 527 CB ARG A 37 -3.318 -8.002 0.530 1.00 0.00 C ATOM 528 CG ARG A 37 -2.834 -9.325 1.125 1.00 0.00 C ATOM 529 CD ARG A 37 -3.765 -10.478 0.763 1.00 0.00 C ATOM 530 NE ARG A 37 -5.134 -10.279 1.265 1.00 0.00 N ATOM 531 CZ ARG A 37 -6.135 -11.138 1.071 1.00 0.00 C ATOM 532 NH1 ARG A 37 -5.925 -12.269 0.410 1.00 0.00 N ATOM 533 NH2 ARG A 37 -7.344 -10.835 1.520 1.00 0.00 N ATOM 0 H ARG A 37 -2.738 -6.234 2.585 1.00 0.00 H new ATOM 0 HA ARG A 37 -1.361 -7.188 0.139 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -4.232 -7.694 1.037 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -3.571 -8.152 -0.520 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -1.829 -9.541 0.763 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -2.770 -9.235 2.209 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -3.792 -10.592 -0.321 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -3.364 -11.406 1.171 1.00 0.00 H new ATOM 0 HE ARG A 37 -5.329 -9.430 1.795 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -4.996 -12.483 0.049 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -6.693 -12.924 0.263 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -7.501 -9.953 2.008 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -8.118 -11.484 1.378 1.00 0.00 H new ATOM 547 N ALA A 38 -2.501 -5.468 -1.311 1.00 0.00 N ATOM 548 CA ALA A 38 -2.926 -4.350 -2.136 1.00 0.00 C ATOM 549 C ALA A 38 -4.016 -4.855 -3.086 1.00 0.00 C ATOM 550 O ALA A 38 -3.944 -5.996 -3.554 1.00 0.00 O ATOM 551 CB ALA A 38 -1.715 -3.796 -2.904 1.00 0.00 C ATOM 0 H ALA A 38 -1.926 -6.138 -1.822 1.00 0.00 H new ATOM 0 HA ALA A 38 -3.330 -3.539 -1.530 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -2.030 -2.957 -3.524 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -0.958 -3.459 -2.196 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -1.297 -4.578 -3.537 1.00 0.00 H new ATOM 557 N GLN A 39 -5.035 -4.042 -3.351 1.00 0.00 N ATOM 558 CA GLN A 39 -6.141 -4.359 -4.243 1.00 0.00 C ATOM 559 C GLN A 39 -6.636 -3.067 -4.894 1.00 0.00 C ATOM 560 O GLN A 39 -6.440 -1.967 -4.371 1.00 0.00 O ATOM 561 CB GLN A 39 -7.283 -5.087 -3.496 1.00 0.00 C ATOM 562 CG GLN A 39 -7.887 -4.302 -2.326 1.00 0.00 C ATOM 563 CD GLN A 39 -9.051 -5.045 -1.669 1.00 0.00 C ATOM 564 OE1 GLN A 39 -9.037 -6.257 -1.450 1.00 0.00 O ATOM 565 NE2 GLN A 39 -10.109 -4.339 -1.317 1.00 0.00 N ATOM 0 H GLN A 39 -5.114 -3.114 -2.936 1.00 0.00 H new ATOM 0 HA GLN A 39 -5.792 -5.043 -5.017 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -8.075 -5.318 -4.208 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -6.905 -6.038 -3.121 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -7.114 -4.111 -1.582 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -8.233 -3.332 -2.682 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -10.133 -3.335 -1.493 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -10.902 -4.798 -0.869 1.00 0.00 H new ATOM 574 N TYR A 40 -7.366 -3.207 -5.999 1.00 0.00 N ATOM 575 CA TYR A 40 -7.927 -2.089 -6.753 1.00 0.00 C ATOM 576 C TYR A 40 -9.441 -1.996 -6.551 1.00 0.00 C ATOM 577 O TYR A 40 -10.137 -1.368 -7.349 1.00 0.00 O ATOM 578 CB TYR A 40 -7.588 -2.227 -8.239 1.00 0.00 C ATOM 579 CG TYR A 40 -6.117 -2.330 -8.581 1.00 0.00 C ATOM 580 CD1 TYR A 40 -5.464 -3.564 -8.450 1.00 0.00 C ATOM 581 CD2 TYR A 40 -5.424 -1.233 -9.120 1.00 0.00 C ATOM 582 CE1 TYR A 40 -4.167 -3.744 -8.936 1.00 0.00 C ATOM 583 CE2 TYR A 40 -4.132 -1.410 -9.643 1.00 0.00 C ATOM 584 CZ TYR A 40 -3.511 -2.675 -9.578 1.00 0.00 C ATOM 585 OH TYR A 40 -2.315 -2.891 -10.175 1.00 0.00 O ATOM 0 H TYR A 40 -7.588 -4.117 -6.402 1.00 0.00 H new ATOM 0 HA TYR A 40 -7.482 -1.167 -6.379 1.00 0.00 H new ATOM 0 HB2 TYR A 40 -8.093 -3.113 -8.625 1.00 0.00 H new ATOM 0 HB3 TYR A 40 -8.003 -1.368 -8.767 1.00 0.00 H new ATOM 0 HD1 TYR A 40 -5.971 -4.386 -7.967 1.00 0.00 H new ATOM 0 HD2 TYR A 40 -5.884 -0.256 -9.132 1.00 0.00 H new ATOM 0 HE1 TYR A 40 -3.670 -4.696 -8.820 1.00 0.00 H new ATOM 0 HE2 TYR A 40 -3.614 -0.577 -10.095 1.00 0.00 H new ATOM 0 HH TYR A 40 -1.635 -2.317 -9.763 1.00 0.00 H new ATOM 595 N ARG A 41 -9.997 -2.693 -5.551 1.00 0.00 N ATOM 596 CA ARG A 41 -11.424 -2.662 -5.270 1.00 0.00 C ATOM 597 C ARG A 41 -11.685 -2.115 -3.887 1.00 0.00 C ATOM 598 O ARG A 41 -10.808 -2.106 -3.020 1.00 0.00 O ATOM 599 CB ARG A 41 -12.105 -4.011 -5.483 1.00 0.00 C ATOM 600 CG ARG A 41 -11.615 -5.027 -4.455 1.00 0.00 C ATOM 601 CD ARG A 41 -12.749 -5.874 -3.902 1.00 0.00 C ATOM 602 NE ARG A 41 -12.289 -6.738 -2.804 1.00 0.00 N ATOM 603 CZ ARG A 41 -12.013 -8.044 -2.858 1.00 0.00 C ATOM 604 NH1 ARG A 41 -12.029 -8.714 -4.003 1.00 0.00 N ATOM 605 NH2 ARG A 41 -11.724 -8.673 -1.731 1.00 0.00 N ATOM 0 H ARG A 41 -9.464 -3.291 -4.919 1.00 0.00 H new ATOM 0 HA ARG A 41 -11.875 -1.986 -5.996 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -13.186 -3.896 -5.402 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -11.898 -4.375 -6.489 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -10.869 -5.676 -4.914 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -11.121 -4.504 -3.636 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -13.549 -5.225 -3.545 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -13.168 -6.488 -4.699 1.00 0.00 H new ATOM 0 HE ARG A 41 -12.167 -6.288 -1.897 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -12.256 -8.232 -4.873 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -11.814 -9.711 -4.014 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -11.716 -8.161 -0.849 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -11.509 -9.670 -1.744 1.00 0.00 H new ATOM 619 N HIS A 42 -12.915 -1.676 -3.712 1.00 0.00 N ATOM 620 CA HIS A 42 -13.353 -1.103 -2.453 1.00 0.00 C ATOM 621 C HIS A 42 -13.420 -2.231 -1.419 1.00 0.00 C ATOM 622 O HIS A 42 -13.973 -3.291 -1.738 1.00 0.00 O ATOM 623 CB HIS A 42 -14.695 -0.382 -2.612 1.00 0.00 C ATOM 624 CG HIS A 42 -15.016 0.458 -1.403 1.00 0.00 C ATOM 625 ND1 HIS A 42 -15.544 -0.032 -0.213 1.00 0.00 N ATOM 626 CD2 HIS A 42 -14.742 1.789 -1.261 1.00 0.00 C ATOM 627 CE1 HIS A 42 -15.608 1.019 0.619 1.00 0.00 C ATOM 628 NE2 HIS A 42 -15.138 2.128 0.017 1.00 0.00 N ATOM 0 H HIS A 42 -13.636 -1.705 -4.433 1.00 0.00 H new ATOM 0 HA HIS A 42 -12.645 -0.347 -2.114 1.00 0.00 H new ATOM 0 HB2 HIS A 42 -14.667 0.251 -3.499 1.00 0.00 H new ATOM 0 HB3 HIS A 42 -15.487 -1.115 -2.768 1.00 0.00 H new ATOM 0 HD2 HIS A 42 -14.304 2.444 -2.000 1.00 0.00 H new ATOM 0 HE1 HIS A 42 -15.984 0.981 1.631 1.00 0.00 H new ATOM 0 HE2 HIS A 42 -15.084 3.058 0.433 1.00 0.00 H new ATOM 636 N PRO A 43 -12.889 -2.035 -0.199 1.00 0.00 N ATOM 637 CA PRO A 43 -12.885 -3.031 0.867 1.00 0.00 C ATOM 638 C PRO A 43 -14.259 -3.334 1.493 1.00 0.00 C ATOM 639 O PRO A 43 -14.312 -3.757 2.645 1.00 0.00 O ATOM 640 CB PRO A 43 -11.863 -2.506 1.875 1.00 0.00 C ATOM 641 CG PRO A 43 -11.952 -0.996 1.744 1.00 0.00 C ATOM 642 CD PRO A 43 -12.210 -0.823 0.252 1.00 0.00 C ATOM 0 HA PRO A 43 -12.618 -4.011 0.471 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -12.099 -2.832 2.888 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -10.860 -2.867 1.649 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -12.758 -0.581 2.348 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -11.032 -0.504 2.059 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -12.825 0.058 0.065 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -11.274 -0.679 -0.289 1.00 0.00 H new ATOM 871 N LEU B 14 12.868 5.048 -3.852 1.00 0.00 N ATOM 872 CA LEU B 14 12.442 3.697 -4.178 1.00 0.00 C ATOM 873 C LEU B 14 12.600 3.395 -5.667 1.00 0.00 C ATOM 874 O LEU B 14 12.624 4.324 -6.476 1.00 0.00 O ATOM 875 CB LEU B 14 10.940 3.584 -3.873 1.00 0.00 C ATOM 876 CG LEU B 14 10.592 3.565 -2.384 1.00 0.00 C ATOM 877 CD1 LEU B 14 9.074 3.569 -2.276 1.00 0.00 C ATOM 878 CD2 LEU B 14 11.099 2.312 -1.670 1.00 0.00 C ATOM 0 HA LEU B 14 13.053 3.005 -3.598 1.00 0.00 H new ATOM 0 HB2 LEU B 14 10.423 4.421 -4.343 1.00 0.00 H new ATOM 0 HB3 LEU B 14 10.557 2.674 -4.334 1.00 0.00 H new ATOM 0 HG LEU B 14 11.063 4.429 -1.916 1.00 0.00 H new ATOM 0 HD11 LEU B 14 8.784 3.556 -1.225 1.00 0.00 H new ATOM 0 HD12 LEU B 14 8.678 4.467 -2.751 1.00 0.00 H new ATOM 0 HD13 LEU B 14 8.671 2.687 -2.775 1.00 0.00 H new ATOM 0 HD21 LEU B 14 10.822 2.356 -0.617 1.00 0.00 H new ATOM 0 HD22 LEU B 14 10.653 1.428 -2.126 1.00 0.00 H new ATOM 0 HD23 LEU B 14 12.184 2.257 -1.758 1.00 0.00 H new ATOM 890 N PRO B 15 12.640 2.102 -6.038 1.00 0.00 N ATOM 891 CA PRO B 15 12.737 1.703 -7.430 1.00 0.00 C ATOM 892 C PRO B 15 11.434 2.089 -8.167 1.00 0.00 C ATOM 893 O PRO B 15 10.380 2.229 -7.534 1.00 0.00 O ATOM 894 CB PRO B 15 13.023 0.201 -7.417 1.00 0.00 C ATOM 895 CG PRO B 15 12.459 -0.262 -6.083 1.00 0.00 C ATOM 896 CD PRO B 15 12.642 0.938 -5.166 1.00 0.00 C ATOM 0 HA PRO B 15 13.536 2.209 -7.973 1.00 0.00 H new ATOM 0 HB2 PRO B 15 12.541 -0.306 -8.253 1.00 0.00 H new ATOM 0 HB3 PRO B 15 14.091 -0.004 -7.493 1.00 0.00 H new ATOM 0 HG2 PRO B 15 11.409 -0.541 -6.170 1.00 0.00 H new ATOM 0 HG3 PRO B 15 12.991 -1.136 -5.707 1.00 0.00 H new ATOM 0 HD2 PRO B 15 11.838 0.997 -4.432 1.00 0.00 H new ATOM 0 HD3 PRO B 15 13.577 0.867 -4.610 1.00 0.00 H new ATOM 904 N PRO B 16 11.483 2.242 -9.502 1.00 0.00 N ATOM 905 CA PRO B 16 10.350 2.632 -10.332 1.00 0.00 C ATOM 906 C PRO B 16 9.273 1.548 -10.361 1.00 0.00 C ATOM 907 O PRO B 16 9.316 0.628 -11.178 1.00 0.00 O ATOM 908 CB PRO B 16 10.942 2.951 -11.710 1.00 0.00 C ATOM 909 CG PRO B 16 12.218 2.116 -11.763 1.00 0.00 C ATOM 910 CD PRO B 16 12.677 2.071 -10.310 1.00 0.00 C ATOM 0 HA PRO B 16 9.830 3.504 -9.937 1.00 0.00 H new ATOM 0 HB2 PRO B 16 10.255 2.682 -12.512 1.00 0.00 H new ATOM 0 HB3 PRO B 16 11.156 4.015 -11.817 1.00 0.00 H new ATOM 0 HG2 PRO B 16 12.027 1.117 -12.154 1.00 0.00 H new ATOM 0 HG3 PRO B 16 12.970 2.573 -12.407 1.00 0.00 H new ATOM 0 HD2 PRO B 16 13.166 1.123 -10.086 1.00 0.00 H new ATOM 0 HD3 PRO B 16 13.401 2.860 -10.106 1.00 0.00 H new ATOM 918 N GLY B 17 8.291 1.654 -9.472 1.00 0.00 N ATOM 919 CA GLY B 17 7.174 0.726 -9.336 1.00 0.00 C ATOM 920 C GLY B 17 6.788 0.540 -7.872 1.00 0.00 C ATOM 921 O GLY B 17 5.684 0.088 -7.578 1.00 0.00 O ATOM 0 H GLY B 17 8.250 2.420 -8.799 1.00 0.00 H new ATOM 0 HA2 GLY B 17 6.317 1.099 -9.896 1.00 0.00 H new ATOM 0 HA3 GLY B 17 7.443 -0.237 -9.769 1.00 0.00 H new ATOM 925 N TRP B 18 7.684 0.865 -6.942 1.00 0.00 N ATOM 926 CA TRP B 18 7.420 0.752 -5.520 1.00 0.00 C ATOM 927 C TRP B 18 6.933 2.103 -5.022 1.00 0.00 C ATOM 928 O TRP B 18 7.352 3.145 -5.523 1.00 0.00 O ATOM 929 CB TRP B 18 8.696 0.331 -4.798 1.00 0.00 C ATOM 930 CG TRP B 18 8.882 -1.144 -4.703 1.00 0.00 C ATOM 931 CD1 TRP B 18 9.400 -1.955 -5.653 1.00 0.00 C ATOM 932 CD2 TRP B 18 8.554 -1.994 -3.570 1.00 0.00 C ATOM 933 NE1 TRP B 18 9.458 -3.243 -5.156 1.00 0.00 N ATOM 934 CE2 TRP B 18 8.979 -3.320 -3.862 1.00 0.00 C ATOM 935 CE3 TRP B 18 7.963 -1.760 -2.311 1.00 0.00 C ATOM 936 CZ2 TRP B 18 8.881 -4.351 -2.913 1.00 0.00 C ATOM 937 CZ3 TRP B 18 7.829 -2.787 -1.361 1.00 0.00 C ATOM 938 CH2 TRP B 18 8.324 -4.074 -1.649 1.00 0.00 C ATOM 0 H TRP B 18 8.617 1.215 -7.161 1.00 0.00 H new ATOM 0 HA TRP B 18 6.658 -0.002 -5.324 1.00 0.00 H new ATOM 0 HB2 TRP B 18 9.553 0.762 -5.316 1.00 0.00 H new ATOM 0 HB3 TRP B 18 8.687 0.751 -3.792 1.00 0.00 H new ATOM 0 HD1 TRP B 18 9.716 -1.647 -6.638 1.00 0.00 H new ATOM 0 HE1 TRP B 18 9.812 -4.042 -5.682 1.00 0.00 H new ATOM 0 HE3 TRP B 18 7.605 -0.769 -2.072 1.00 0.00 H new ATOM 0 HZ2 TRP B 18 9.229 -5.346 -3.150 1.00 0.00 H new ATOM 0 HZ3 TRP B 18 7.348 -2.590 -0.414 1.00 0.00 H new ATOM 0 HH2 TRP B 18 8.276 -4.850 -0.899 1.00 0.00 H new ATOM 949 N GLU B 19 6.090 2.103 -3.994 1.00 0.00 N ATOM 950 CA GLU B 19 5.546 3.324 -3.411 1.00 0.00 C ATOM 951 C GLU B 19 5.690 3.280 -1.891 1.00 0.00 C ATOM 952 O GLU B 19 5.533 2.212 -1.291 1.00 0.00 O ATOM 953 CB GLU B 19 4.072 3.425 -3.836 1.00 0.00 C ATOM 954 CG GLU B 19 3.365 4.739 -3.465 1.00 0.00 C ATOM 955 CD GLU B 19 4.107 5.990 -3.943 1.00 0.00 C ATOM 956 OE1 GLU B 19 4.749 5.958 -5.018 1.00 0.00 O ATOM 957 OE2 GLU B 19 4.095 7.007 -3.212 1.00 0.00 O ATOM 0 H GLU B 19 5.763 1.250 -3.539 1.00 0.00 H new ATOM 0 HA GLU B 19 6.086 4.204 -3.761 1.00 0.00 H new ATOM 0 HB2 GLU B 19 4.014 3.294 -4.917 1.00 0.00 H new ATOM 0 HB3 GLU B 19 3.524 2.598 -3.384 1.00 0.00 H new ATOM 0 HG2 GLU B 19 2.362 4.736 -3.893 1.00 0.00 H new ATOM 0 HG3 GLU B 19 3.250 4.787 -2.382 1.00 0.00 H new ATOM 964 N ARG B 20 6.020 4.422 -1.278 1.00 0.00 N ATOM 965 CA ARG B 20 6.176 4.592 0.166 1.00 0.00 C ATOM 966 C ARG B 20 4.967 5.393 0.593 1.00 0.00 C ATOM 967 O ARG B 20 4.763 6.488 0.077 1.00 0.00 O ATOM 968 CB ARG B 20 7.446 5.377 0.518 1.00 0.00 C ATOM 969 CG ARG B 20 7.662 5.553 2.029 1.00 0.00 C ATOM 970 CD ARG B 20 8.920 6.399 2.254 1.00 0.00 C ATOM 971 NE ARG B 20 8.662 7.791 1.854 1.00 0.00 N ATOM 972 CZ ARG B 20 9.288 8.518 0.923 1.00 0.00 C ATOM 973 NH1 ARG B 20 10.459 8.157 0.405 1.00 0.00 N ATOM 974 NH2 ARG B 20 8.696 9.622 0.501 1.00 0.00 N ATOM 0 H ARG B 20 6.192 5.284 -1.796 1.00 0.00 H new ATOM 0 HA ARG B 20 6.258 3.625 0.663 1.00 0.00 H new ATOM 0 HB2 ARG B 20 8.309 4.864 0.093 1.00 0.00 H new ATOM 0 HB3 ARG B 20 7.397 6.360 0.050 1.00 0.00 H new ATOM 0 HG2 ARG B 20 6.796 6.038 2.480 1.00 0.00 H new ATOM 0 HG3 ARG B 20 7.770 4.581 2.510 1.00 0.00 H new ATOM 0 HD2 ARG B 20 9.212 6.361 3.303 1.00 0.00 H new ATOM 0 HD3 ARG B 20 9.751 5.993 1.677 1.00 0.00 H new ATOM 0 HE ARG B 20 7.907 8.263 2.352 1.00 0.00 H new ATOM 0 HH11 ARG B 20 10.911 7.298 0.717 1.00 0.00 H new ATOM 0 HH12 ARG B 20 10.904 8.740 -0.304 1.00 0.00 H new ATOM 0 HH21 ARG B 20 7.791 9.894 0.885 1.00 0.00 H new ATOM 0 HH22 ARG B 20 9.144 10.202 -0.209 1.00 0.00 H new ATOM 988 N VAL B 21 4.178 4.859 1.501 1.00 0.00 N ATOM 989 CA VAL B 21 2.977 5.498 2.002 1.00 0.00 C ATOM 990 C VAL B 21 3.239 5.887 3.449 1.00 0.00 C ATOM 991 O VAL B 21 3.874 5.116 4.171 1.00 0.00 O ATOM 992 CB VAL B 21 1.833 4.473 1.916 1.00 0.00 C ATOM 993 CG1 VAL B 21 0.532 5.081 2.450 1.00 0.00 C ATOM 994 CG2 VAL B 21 1.641 3.922 0.492 1.00 0.00 C ATOM 0 H VAL B 21 4.357 3.947 1.922 1.00 0.00 H new ATOM 0 HA VAL B 21 2.709 6.386 1.429 1.00 0.00 H new ATOM 0 HB VAL B 21 2.110 3.625 2.542 1.00 0.00 H new ATOM 0 HG11 VAL B 21 -0.268 4.344 2.383 1.00 0.00 H new ATOM 0 HG12 VAL B 21 0.668 5.375 3.491 1.00 0.00 H new ATOM 0 HG13 VAL B 21 0.269 5.957 1.857 1.00 0.00 H new ATOM 0 HG21 VAL B 21 0.822 3.203 0.487 1.00 0.00 H new ATOM 0 HG22 VAL B 21 1.408 4.742 -0.187 1.00 0.00 H new ATOM 0 HG23 VAL B 21 2.557 3.430 0.166 1.00 0.00 H new ATOM 1004 N GLU B 22 2.761 7.043 3.903 1.00 0.00 N ATOM 1005 CA GLU B 22 2.940 7.465 5.282 1.00 0.00 C ATOM 1006 C GLU B 22 1.603 7.896 5.856 1.00 0.00 C ATOM 1007 O GLU B 22 0.697 8.316 5.139 1.00 0.00 O ATOM 1008 CB GLU B 22 4.084 8.454 5.459 1.00 0.00 C ATOM 1009 CG GLU B 22 3.906 9.813 4.793 1.00 0.00 C ATOM 1010 CD GLU B 22 5.087 10.676 5.221 1.00 0.00 C ATOM 1011 OE1 GLU B 22 6.124 10.661 4.516 1.00 0.00 O ATOM 1012 OE2 GLU B 22 5.015 11.267 6.327 1.00 0.00 O ATOM 0 H GLU B 22 2.243 7.706 3.327 1.00 0.00 H new ATOM 0 HA GLU B 22 3.273 6.617 5.881 1.00 0.00 H new ATOM 0 HB2 GLU B 22 4.238 8.613 6.526 1.00 0.00 H new ATOM 0 HB3 GLU B 22 4.995 7.998 5.070 1.00 0.00 H new ATOM 0 HG2 GLU B 22 3.876 9.710 3.708 1.00 0.00 H new ATOM 0 HG3 GLU B 22 2.964 10.271 5.096 1.00 0.00 H new ATOM 1019 N SER B 23 1.463 7.716 7.161 1.00 0.00 N ATOM 1020 CA SER B 23 0.264 8.016 7.921 1.00 0.00 C ATOM 1021 C SER B 23 0.640 8.283 9.382 1.00 0.00 C ATOM 1022 O SER B 23 1.816 8.466 9.702 1.00 0.00 O ATOM 1023 CB SER B 23 -0.665 6.798 7.809 1.00 0.00 C ATOM 1024 OG SER B 23 -0.776 6.308 6.481 1.00 0.00 O ATOM 0 H SER B 23 2.214 7.341 7.741 1.00 0.00 H new ATOM 0 HA SER B 23 -0.238 8.904 7.537 1.00 0.00 H new ATOM 0 HB2 SER B 23 -0.292 6.003 8.454 1.00 0.00 H new ATOM 0 HB3 SER B 23 -1.655 7.068 8.175 1.00 0.00 H new ATOM 0 HG SER B 23 -1.659 5.902 6.355 1.00 0.00 H new ATOM 1030 N SER B 24 -0.335 8.288 10.287 1.00 0.00 N ATOM 1031 CA SER B 24 -0.125 8.504 11.709 1.00 0.00 C ATOM 1032 C SER B 24 -0.508 7.239 12.463 1.00 0.00 C ATOM 1033 O SER B 24 0.270 6.759 13.290 1.00 0.00 O ATOM 1034 CB SER B 24 -0.891 9.741 12.162 1.00 0.00 C ATOM 1035 OG SER B 24 -0.311 10.873 11.535 1.00 0.00 O ATOM 0 H SER B 24 -1.314 8.138 10.043 1.00 0.00 H new ATOM 0 HA SER B 24 0.925 8.700 11.926 1.00 0.00 H new ATOM 0 HB2 SER B 24 -1.944 9.656 11.894 1.00 0.00 H new ATOM 0 HB3 SER B 24 -0.845 9.841 13.246 1.00 0.00 H new ATOM 0 HG SER B 24 -0.791 11.682 11.812 1.00 0.00 H new ATOM 1041 N GLU B 25 -1.649 6.643 12.118 1.00 0.00 N ATOM 1042 CA GLU B 25 -2.119 5.412 12.737 1.00 0.00 C ATOM 1043 C GLU B 25 -1.248 4.225 12.305 1.00 0.00 C ATOM 1044 O GLU B 25 -1.302 3.165 12.924 1.00 0.00 O ATOM 1045 CB GLU B 25 -3.578 5.164 12.312 1.00 0.00 C ATOM 1046 CG GLU B 25 -4.435 4.699 13.491 1.00 0.00 C ATOM 1047 CD GLU B 25 -4.615 5.806 14.535 1.00 0.00 C ATOM 1048 OE1 GLU B 25 -4.794 6.991 14.165 1.00 0.00 O ATOM 1049 OE2 GLU B 25 -4.726 5.479 15.736 1.00 0.00 O ATOM 0 H GLU B 25 -2.274 7.005 11.397 1.00 0.00 H new ATOM 0 HA GLU B 25 -2.056 5.510 13.821 1.00 0.00 H new ATOM 0 HB2 GLU B 25 -3.997 6.080 11.895 1.00 0.00 H new ATOM 0 HB3 GLU B 25 -3.605 4.413 11.523 1.00 0.00 H new ATOM 0 HG2 GLU B 25 -5.412 4.380 13.127 1.00 0.00 H new ATOM 0 HG3 GLU B 25 -3.970 3.831 13.958 1.00 0.00 H new ATOM 1056 N PHE B 26 -0.442 4.408 11.253 1.00 0.00 N ATOM 1057 CA PHE B 26 0.446 3.406 10.678 1.00 0.00 C ATOM 1058 C PHE B 26 1.906 3.855 10.625 1.00 0.00 C ATOM 1059 O PHE B 26 2.800 3.009 10.625 1.00 0.00 O ATOM 1060 CB PHE B 26 -0.029 3.112 9.253 1.00 0.00 C ATOM 1061 CG PHE B 26 -1.525 2.885 9.082 1.00 0.00 C ATOM 1062 CD1 PHE B 26 -2.242 2.088 9.993 1.00 0.00 C ATOM 1063 CD2 PHE B 26 -2.208 3.492 8.012 1.00 0.00 C ATOM 1064 CE1 PHE B 26 -3.632 1.934 9.866 1.00 0.00 C ATOM 1065 CE2 PHE B 26 -3.595 3.319 7.869 1.00 0.00 C ATOM 1066 CZ PHE B 26 -4.311 2.552 8.802 1.00 0.00 C ATOM 0 H PHE B 26 -0.393 5.300 10.761 1.00 0.00 H new ATOM 0 HA PHE B 26 0.406 2.523 11.316 1.00 0.00 H new ATOM 0 HB2 PHE B 26 0.268 3.943 8.613 1.00 0.00 H new ATOM 0 HB3 PHE B 26 0.496 2.228 8.891 1.00 0.00 H new ATOM 0 HD1 PHE B 26 -1.719 1.591 10.797 1.00 0.00 H new ATOM 0 HD2 PHE B 26 -1.664 4.093 7.298 1.00 0.00 H new ATOM 0 HE1 PHE B 26 -4.178 1.342 10.585 1.00 0.00 H new ATOM 0 HE2 PHE B 26 -4.112 3.777 7.039 1.00 0.00 H new ATOM 0 HZ PHE B 26 -5.380 2.437 8.702 1.00 0.00 H new ATOM 1076 N GLY B 27 2.158 5.163 10.580 1.00 0.00 N ATOM 1077 CA GLY B 27 3.501 5.715 10.531 1.00 0.00 C ATOM 1078 C GLY B 27 3.983 5.744 9.089 1.00 0.00 C ATOM 1079 O GLY B 27 3.831 6.763 8.416 1.00 0.00 O ATOM 0 H GLY B 27 1.424 5.872 10.577 1.00 0.00 H new ATOM 0 HA2 GLY B 27 3.508 6.722 10.949 1.00 0.00 H new ATOM 0 HA3 GLY B 27 4.176 5.113 11.140 1.00 0.00 H new ATOM 1083 N THR B 28 4.571 4.664 8.581 1.00 0.00 N ATOM 1084 CA THR B 28 5.054 4.595 7.200 1.00 0.00 C ATOM 1085 C THR B 28 5.207 3.139 6.756 1.00 0.00 C ATOM 1086 O THR B 28 5.634 2.284 7.534 1.00 0.00 O ATOM 1087 CB THR B 28 6.401 5.359 7.062 1.00 0.00 C ATOM 1088 OG1 THR B 28 6.250 6.749 7.316 1.00 0.00 O ATOM 1089 CG2 THR B 28 7.051 5.255 5.677 1.00 0.00 C ATOM 0 H THR B 28 4.727 3.809 9.115 1.00 0.00 H new ATOM 0 HA THR B 28 4.320 5.071 6.550 1.00 0.00 H new ATOM 0 HB THR B 28 7.038 4.872 7.800 1.00 0.00 H new ATOM 0 HG1 THR B 28 5.298 6.963 7.409 1.00 0.00 H new ATOM 0 HG21 THR B 28 7.985 5.817 5.670 1.00 0.00 H new ATOM 0 HG22 THR B 28 7.255 4.209 5.448 1.00 0.00 H new ATOM 0 HG23 THR B 28 6.376 5.665 4.926 1.00 0.00 H new ATOM 1097 N TYR B 29 4.839 2.826 5.513 1.00 0.00 N ATOM 1098 CA TYR B 29 4.995 1.488 4.946 1.00 0.00 C ATOM 1099 C TYR B 29 5.291 1.594 3.448 1.00 0.00 C ATOM 1100 O TYR B 29 5.291 2.686 2.885 1.00 0.00 O ATOM 1101 CB TYR B 29 3.806 0.584 5.264 1.00 0.00 C ATOM 1102 CG TYR B 29 2.492 1.005 4.652 1.00 0.00 C ATOM 1103 CD1 TYR B 29 1.666 1.900 5.350 1.00 0.00 C ATOM 1104 CD2 TYR B 29 2.093 0.502 3.399 1.00 0.00 C ATOM 1105 CE1 TYR B 29 0.444 2.310 4.797 1.00 0.00 C ATOM 1106 CE2 TYR B 29 0.867 0.902 2.843 1.00 0.00 C ATOM 1107 CZ TYR B 29 0.040 1.806 3.543 1.00 0.00 C ATOM 1108 OH TYR B 29 -1.185 2.128 3.050 1.00 0.00 O ATOM 0 H TYR B 29 4.422 3.498 4.869 1.00 0.00 H new ATOM 0 HA TYR B 29 5.849 1.003 5.418 1.00 0.00 H new ATOM 0 HB2 TYR B 29 4.038 -0.426 4.926 1.00 0.00 H new ATOM 0 HB3 TYR B 29 3.685 0.538 6.346 1.00 0.00 H new ATOM 0 HD1 TYR B 29 1.972 2.274 6.316 1.00 0.00 H new ATOM 0 HD2 TYR B 29 2.728 -0.190 2.866 1.00 0.00 H new ATOM 0 HE1 TYR B 29 -0.185 3.009 5.329 1.00 0.00 H new ATOM 0 HE2 TYR B 29 0.558 0.519 1.882 1.00 0.00 H new ATOM 0 HH TYR B 29 -1.309 1.701 2.176 1.00 0.00 H new ATOM 1118 N TYR B 30 5.537 0.466 2.781 1.00 0.00 N ATOM 1119 CA TYR B 30 5.850 0.402 1.366 1.00 0.00 C ATOM 1120 C TYR B 30 4.959 -0.643 0.710 1.00 0.00 C ATOM 1121 O TYR B 30 4.587 -1.624 1.362 1.00 0.00 O ATOM 1122 CB TYR B 30 7.325 0.017 1.194 1.00 0.00 C ATOM 1123 CG TYR B 30 8.314 0.845 1.995 1.00 0.00 C ATOM 1124 CD1 TYR B 30 8.561 0.532 3.341 1.00 0.00 C ATOM 1125 CD2 TYR B 30 8.991 1.921 1.402 1.00 0.00 C ATOM 1126 CE1 TYR B 30 9.460 1.299 4.095 1.00 0.00 C ATOM 1127 CE2 TYR B 30 9.908 2.688 2.147 1.00 0.00 C ATOM 1128 CZ TYR B 30 10.141 2.383 3.508 1.00 0.00 C ATOM 1129 OH TYR B 30 11.035 3.103 4.241 1.00 0.00 O ATOM 0 H TYR B 30 5.522 -0.450 3.229 1.00 0.00 H new ATOM 0 HA TYR B 30 5.676 1.371 0.897 1.00 0.00 H new ATOM 0 HB2 TYR B 30 7.444 -1.030 1.473 1.00 0.00 H new ATOM 0 HB3 TYR B 30 7.583 0.097 0.138 1.00 0.00 H new ATOM 0 HD1 TYR B 30 8.055 -0.305 3.799 1.00 0.00 H new ATOM 0 HD2 TYR B 30 8.808 2.163 0.366 1.00 0.00 H new ATOM 0 HE1 TYR B 30 9.632 1.057 5.133 1.00 0.00 H new ATOM 0 HE2 TYR B 30 10.433 3.508 1.679 1.00 0.00 H new ATOM 0 HH TYR B 30 11.416 3.814 3.685 1.00 0.00 H new ATOM 1139 N VAL B 31 4.665 -0.475 -0.578 1.00 0.00 N ATOM 1140 CA VAL B 31 3.828 -1.387 -1.356 1.00 0.00 C ATOM 1141 C VAL B 31 4.566 -1.779 -2.628 1.00 0.00 C ATOM 1142 O VAL B 31 5.169 -0.936 -3.297 1.00 0.00 O ATOM 1143 CB VAL B 31 2.468 -0.743 -1.689 1.00 0.00 C ATOM 1144 CG1 VAL B 31 1.548 -1.742 -2.416 1.00 0.00 C ATOM 1145 CG2 VAL B 31 1.743 -0.250 -0.432 1.00 0.00 C ATOM 0 H VAL B 31 5.010 0.316 -1.122 1.00 0.00 H new ATOM 0 HA VAL B 31 3.629 -2.280 -0.764 1.00 0.00 H new ATOM 0 HB VAL B 31 2.683 0.109 -2.334 1.00 0.00 H new ATOM 0 HG11 VAL B 31 0.595 -1.263 -2.640 1.00 0.00 H new ATOM 0 HG12 VAL B 31 2.020 -2.062 -3.345 1.00 0.00 H new ATOM 0 HG13 VAL B 31 1.377 -2.610 -1.779 1.00 0.00 H new ATOM 0 HG21 VAL B 31 0.789 0.197 -0.714 1.00 0.00 H new ATOM 0 HG22 VAL B 31 1.566 -1.090 0.239 1.00 0.00 H new ATOM 0 HG23 VAL B 31 2.357 0.495 0.074 1.00 0.00 H new ATOM 1155 N ASP B 32 4.495 -3.072 -2.940 1.00 0.00 N ATOM 1156 CA ASP B 32 5.102 -3.680 -4.109 1.00 0.00 C ATOM 1157 C ASP B 32 4.033 -3.899 -5.158 1.00 0.00 C ATOM 1158 O ASP B 32 3.217 -4.812 -5.023 1.00 0.00 O ATOM 1159 CB ASP B 32 5.703 -5.048 -3.761 1.00 0.00 C ATOM 1160 CG ASP B 32 6.479 -5.637 -4.941 1.00 0.00 C ATOM 1161 OD1 ASP B 32 6.587 -4.994 -6.006 1.00 0.00 O ATOM 1162 OD2 ASP B 32 6.934 -6.798 -4.813 1.00 0.00 O ATOM 0 H ASP B 32 3.993 -3.745 -2.360 1.00 0.00 H new ATOM 0 HA ASP B 32 5.888 -3.018 -4.473 1.00 0.00 H new ATOM 0 HB2 ASP B 32 6.366 -4.947 -2.902 1.00 0.00 H new ATOM 0 HB3 ASP B 32 4.907 -5.733 -3.470 1.00 0.00 H new ATOM 1167 N HIS B 33 3.992 -3.071 -6.197 1.00 0.00 N ATOM 1168 CA HIS B 33 2.997 -3.253 -7.248 1.00 0.00 C ATOM 1169 C HIS B 33 3.222 -4.570 -8.006 1.00 0.00 C ATOM 1170 O HIS B 33 2.281 -5.084 -8.609 1.00 0.00 O ATOM 1171 CB HIS B 33 3.003 -2.047 -8.194 1.00 0.00 C ATOM 1172 CG HIS B 33 1.830 -1.132 -7.966 1.00 0.00 C ATOM 1173 ND1 HIS B 33 0.526 -1.372 -8.409 1.00 0.00 N ATOM 1174 CD2 HIS B 33 1.879 0.079 -7.341 1.00 0.00 C ATOM 1175 CE1 HIS B 33 -0.163 -0.254 -8.126 1.00 0.00 C ATOM 1176 NE2 HIS B 33 0.612 0.613 -7.448 1.00 0.00 N ATOM 0 H HIS B 33 4.623 -2.282 -6.333 1.00 0.00 H new ATOM 0 HA HIS B 33 2.012 -3.317 -6.786 1.00 0.00 H new ATOM 0 HB2 HIS B 33 3.928 -1.487 -8.059 1.00 0.00 H new ATOM 0 HB3 HIS B 33 2.991 -2.398 -9.226 1.00 0.00 H new ATOM 0 HD2 HIS B 33 2.735 0.528 -6.860 1.00 0.00 H new ATOM 0 HE1 HIS B 33 -1.192 -0.076 -8.403 1.00 0.00 H new ATOM 0 HE2 HIS B 33 0.312 1.514 -7.076 1.00 0.00 H new ATOM 1184 N THR B 34 4.420 -5.155 -7.944 1.00 0.00 N ATOM 1185 CA THR B 34 4.795 -6.398 -8.608 1.00 0.00 C ATOM 1186 C THR B 34 4.138 -7.628 -7.973 1.00 0.00 C ATOM 1187 O THR B 34 3.838 -8.597 -8.672 1.00 0.00 O ATOM 1188 CB THR B 34 6.326 -6.581 -8.486 1.00 0.00 C ATOM 1189 OG1 THR B 34 7.035 -5.360 -8.598 1.00 0.00 O ATOM 1190 CG2 THR B 34 6.878 -7.620 -9.455 1.00 0.00 C ATOM 0 H THR B 34 5.187 -4.754 -7.404 1.00 0.00 H new ATOM 0 HA THR B 34 4.463 -6.323 -9.644 1.00 0.00 H new ATOM 0 HB THR B 34 6.488 -6.961 -7.477 1.00 0.00 H new ATOM 0 HG1 THR B 34 7.172 -4.978 -7.706 1.00 0.00 H new ATOM 0 HG21 THR B 34 7.957 -7.704 -9.323 1.00 0.00 H new ATOM 0 HG22 THR B 34 6.412 -8.585 -9.258 1.00 0.00 H new ATOM 0 HG23 THR B 34 6.661 -7.314 -10.479 1.00 0.00 H new ATOM 1198 N ASN B 35 3.921 -7.609 -6.654 1.00 0.00 N ATOM 1199 CA ASN B 35 3.352 -8.733 -5.907 1.00 0.00 C ATOM 1200 C ASN B 35 2.134 -8.349 -5.060 1.00 0.00 C ATOM 1201 O ASN B 35 1.591 -9.204 -4.367 1.00 0.00 O ATOM 1202 CB ASN B 35 4.449 -9.330 -4.998 1.00 0.00 C ATOM 1203 CG ASN B 35 5.611 -10.006 -5.708 1.00 0.00 C ATOM 1204 OD1 ASN B 35 5.644 -11.232 -5.836 1.00 0.00 O ATOM 1205 ND2 ASN B 35 6.626 -9.250 -6.077 1.00 0.00 N ATOM 0 H ASN B 35 4.139 -6.802 -6.069 1.00 0.00 H new ATOM 0 HA ASN B 35 3.001 -9.463 -6.636 1.00 0.00 H new ATOM 0 HB2 ASN B 35 4.847 -8.532 -4.371 1.00 0.00 H new ATOM 0 HB3 ASN B 35 3.984 -10.057 -4.332 1.00 0.00 H new ATOM 0 HD21 ASN B 35 7.461 -9.677 -6.478 1.00 0.00 H new ATOM 0 HD22 ASN B 35 6.576 -8.238 -5.962 1.00 0.00 H new ATOM 1212 N LYS B 36 1.706 -7.083 -5.087 1.00 0.00 N ATOM 1213 CA LYS B 36 0.571 -6.532 -4.337 1.00 0.00 C ATOM 1214 C LYS B 36 0.715 -6.812 -2.840 1.00 0.00 C ATOM 1215 O LYS B 36 -0.269 -7.104 -2.157 1.00 0.00 O ATOM 1216 CB LYS B 36 -0.762 -7.025 -4.940 1.00 0.00 C ATOM 1217 CG LYS B 36 -0.926 -6.624 -6.414 1.00 0.00 C ATOM 1218 CD LYS B 36 -1.411 -5.191 -6.631 1.00 0.00 C ATOM 1219 CE LYS B 36 -0.941 -4.606 -7.969 1.00 0.00 C ATOM 1220 NZ LYS B 36 -1.168 -5.488 -9.138 1.00 0.00 N ATOM 0 H LYS B 36 2.166 -6.377 -5.663 1.00 0.00 H new ATOM 0 HA LYS B 36 0.566 -5.446 -4.432 1.00 0.00 H new ATOM 0 HB2 LYS B 36 -0.816 -8.110 -4.854 1.00 0.00 H new ATOM 0 HB3 LYS B 36 -1.591 -6.617 -4.362 1.00 0.00 H new ATOM 0 HG2 LYS B 36 0.031 -6.751 -6.920 1.00 0.00 H new ATOM 0 HG3 LYS B 36 -1.630 -7.308 -6.887 1.00 0.00 H new ATOM 0 HD2 LYS B 36 -2.500 -5.170 -6.592 1.00 0.00 H new ATOM 0 HD3 LYS B 36 -1.051 -4.562 -5.817 1.00 0.00 H new ATOM 0 HE2 LYS B 36 -1.455 -3.660 -8.138 1.00 0.00 H new ATOM 0 HE3 LYS B 36 0.124 -4.382 -7.900 1.00 0.00 H new ATOM 0 HZ1 LYS B 36 -1.580 -4.934 -9.916 1.00 0.00 H new ATOM 0 HZ2 LYS B 36 -0.263 -5.897 -9.445 1.00 0.00 H new ATOM 0 HZ3 LYS B 36 -1.821 -6.253 -8.874 1.00 0.00 H new ATOM 1234 N ARG B 37 1.947 -6.756 -2.322 1.00 0.00 N ATOM 1235 CA ARG B 37 2.246 -7.002 -0.913 1.00 0.00 C ATOM 1236 C ARG B 37 2.691 -5.692 -0.291 1.00 0.00 C ATOM 1237 O ARG B 37 3.069 -4.763 -1.013 1.00 0.00 O ATOM 1238 CB ARG B 37 3.291 -8.124 -0.734 1.00 0.00 C ATOM 1239 CG ARG B 37 2.858 -9.417 -1.440 1.00 0.00 C ATOM 1240 CD ARG B 37 3.450 -10.711 -0.874 1.00 0.00 C ATOM 1241 NE ARG B 37 4.896 -10.856 -1.118 1.00 0.00 N ATOM 1242 CZ ARG B 37 5.817 -11.201 -0.210 1.00 0.00 C ATOM 1243 NH1 ARG B 37 5.554 -11.184 1.092 1.00 0.00 N ATOM 1244 NH2 ARG B 37 7.022 -11.581 -0.624 1.00 0.00 N ATOM 0 H ARG B 37 2.772 -6.536 -2.879 1.00 0.00 H new ATOM 0 HA ARG B 37 1.352 -7.358 -0.401 1.00 0.00 H new ATOM 0 HB2 ARG B 37 4.251 -7.795 -1.132 1.00 0.00 H new ATOM 0 HB3 ARG B 37 3.437 -8.320 0.328 1.00 0.00 H new ATOM 0 HG2 ARG B 37 1.771 -9.487 -1.397 1.00 0.00 H new ATOM 0 HG3 ARG B 37 3.131 -9.344 -2.493 1.00 0.00 H new ATOM 0 HD2 ARG B 37 3.266 -10.745 0.200 1.00 0.00 H new ATOM 0 HD3 ARG B 37 2.929 -11.561 -1.314 1.00 0.00 H new ATOM 0 HE ARG B 37 5.226 -10.677 -2.067 1.00 0.00 H new ATOM 0 HH11 ARG B 37 4.631 -10.903 1.422 1.00 0.00 H new ATOM 0 HH12 ARG B 37 6.275 -11.452 1.762 1.00 0.00 H new ATOM 0 HH21 ARG B 37 7.234 -11.607 -1.621 1.00 0.00 H new ATOM 0 HH22 ARG B 37 7.734 -11.847 0.056 1.00 0.00 H new ATOM 1258 N ALA B 38 2.634 -5.619 1.035 1.00 0.00 N ATOM 1259 CA ALA B 38 3.021 -4.449 1.800 1.00 0.00 C ATOM 1260 C ALA B 38 4.067 -4.870 2.843 1.00 0.00 C ATOM 1261 O ALA B 38 4.045 -6.013 3.319 1.00 0.00 O ATOM 1262 CB ALA B 38 1.752 -3.827 2.407 1.00 0.00 C ATOM 0 H ALA B 38 2.309 -6.392 1.616 1.00 0.00 H new ATOM 0 HA ALA B 38 3.487 -3.682 1.181 1.00 0.00 H new ATOM 0 HB1 ALA B 38 2.021 -2.944 2.987 1.00 0.00 H new ATOM 0 HB2 ALA B 38 1.069 -3.541 1.607 1.00 0.00 H new ATOM 0 HB3 ALA B 38 1.266 -4.554 3.057 1.00 0.00 H new ATOM 1268 N GLN B 39 5.001 -3.985 3.199 1.00 0.00 N ATOM 1269 CA GLN B 39 6.055 -4.232 4.189 1.00 0.00 C ATOM 1270 C GLN B 39 6.518 -2.910 4.806 1.00 0.00 C ATOM 1271 O GLN B 39 6.206 -1.841 4.285 1.00 0.00 O ATOM 1272 CB GLN B 39 7.207 -5.066 3.593 1.00 0.00 C ATOM 1273 CG GLN B 39 7.925 -4.457 2.380 1.00 0.00 C ATOM 1274 CD GLN B 39 8.981 -5.410 1.804 1.00 0.00 C ATOM 1275 OE1 GLN B 39 8.830 -6.630 1.780 1.00 0.00 O ATOM 1276 NE2 GLN B 39 10.089 -4.891 1.318 1.00 0.00 N ATOM 0 H GLN B 39 5.047 -3.049 2.795 1.00 0.00 H new ATOM 0 HA GLN B 39 5.647 -4.837 4.999 1.00 0.00 H new ATOM 0 HB2 GLN B 39 7.945 -5.241 4.376 1.00 0.00 H new ATOM 0 HB3 GLN B 39 6.812 -6.040 3.304 1.00 0.00 H new ATOM 0 HG2 GLN B 39 7.194 -4.216 1.608 1.00 0.00 H new ATOM 0 HG3 GLN B 39 8.401 -3.521 2.672 1.00 0.00 H new ATOM 0 HE21 GLN B 39 10.228 -3.881 1.331 1.00 0.00 H new ATOM 0 HE22 GLN B 39 10.809 -5.499 0.928 1.00 0.00 H new ATOM 1285 N TYR B 40 7.301 -2.979 5.887 1.00 0.00 N ATOM 1286 CA TYR B 40 7.814 -1.812 6.613 1.00 0.00 C ATOM 1287 C TYR B 40 9.305 -1.531 6.365 1.00 0.00 C ATOM 1288 O TYR B 40 9.849 -0.575 6.918 1.00 0.00 O ATOM 1289 CB TYR B 40 7.537 -2.004 8.112 1.00 0.00 C ATOM 1290 CG TYR B 40 6.079 -2.258 8.458 1.00 0.00 C ATOM 1291 CD1 TYR B 40 5.150 -1.202 8.413 1.00 0.00 C ATOM 1292 CD2 TYR B 40 5.651 -3.545 8.833 1.00 0.00 C ATOM 1293 CE1 TYR B 40 3.815 -1.415 8.793 1.00 0.00 C ATOM 1294 CE2 TYR B 40 4.312 -3.773 9.200 1.00 0.00 C ATOM 1295 CZ TYR B 40 3.402 -2.695 9.219 1.00 0.00 C ATOM 1296 OH TYR B 40 2.109 -2.920 9.565 1.00 0.00 O ATOM 0 H TYR B 40 7.602 -3.866 6.291 1.00 0.00 H new ATOM 0 HA TYR B 40 7.291 -0.935 6.233 1.00 0.00 H new ATOM 0 HB2 TYR B 40 8.134 -2.841 8.474 1.00 0.00 H new ATOM 0 HB3 TYR B 40 7.875 -1.116 8.647 1.00 0.00 H new ATOM 0 HD1 TYR B 40 5.465 -0.223 8.085 1.00 0.00 H new ATOM 0 HD2 TYR B 40 6.355 -4.364 8.839 1.00 0.00 H new ATOM 0 HE1 TYR B 40 3.106 -0.601 8.759 1.00 0.00 H new ATOM 0 HE2 TYR B 40 3.983 -4.767 9.465 1.00 0.00 H new ATOM 0 HH TYR B 40 2.000 -3.856 9.832 1.00 0.00 H new ATOM 1306 N ARG B 41 9.995 -2.347 5.560 1.00 0.00 N ATOM 1307 CA ARG B 41 11.416 -2.151 5.260 1.00 0.00 C ATOM 1308 C ARG B 41 11.610 -1.569 3.868 1.00 0.00 C ATOM 1309 O ARG B 41 10.649 -1.566 3.103 1.00 0.00 O ATOM 1310 CB ARG B 41 12.162 -3.484 5.398 1.00 0.00 C ATOM 1311 CG ARG B 41 11.913 -4.521 4.286 1.00 0.00 C ATOM 1312 CD ARG B 41 13.218 -5.237 3.916 1.00 0.00 C ATOM 1313 NE ARG B 41 13.249 -5.599 2.493 1.00 0.00 N ATOM 1314 CZ ARG B 41 12.724 -6.686 1.926 1.00 0.00 C ATOM 1315 NH1 ARG B 41 12.189 -7.638 2.676 1.00 0.00 N ATOM 1316 NH2 ARG B 41 12.701 -6.804 0.601 1.00 0.00 N ATOM 0 H ARG B 41 9.584 -3.159 5.100 1.00 0.00 H new ATOM 0 HA ARG B 41 11.826 -1.437 5.974 1.00 0.00 H new ATOM 0 HB2 ARG B 41 13.231 -3.276 5.439 1.00 0.00 H new ATOM 0 HB3 ARG B 41 11.888 -3.933 6.353 1.00 0.00 H new ATOM 0 HG2 ARG B 41 11.174 -5.249 4.619 1.00 0.00 H new ATOM 0 HG3 ARG B 41 11.500 -4.027 3.406 1.00 0.00 H new ATOM 0 HD2 ARG B 41 14.066 -4.592 4.147 1.00 0.00 H new ATOM 0 HD3 ARG B 41 13.326 -6.136 4.523 1.00 0.00 H new ATOM 0 HE ARG B 41 13.725 -4.947 1.869 1.00 0.00 H new ATOM 0 HH11 ARG B 41 12.177 -7.541 3.691 1.00 0.00 H new ATOM 0 HH12 ARG B 41 11.789 -8.468 2.238 1.00 0.00 H new ATOM 0 HH21 ARG B 41 13.086 -6.062 0.016 1.00 0.00 H new ATOM 0 HH22 ARG B 41 12.299 -7.636 0.170 1.00 0.00 H new ATOM 1330 N HIS B 42 12.807 -1.098 3.513 1.00 0.00 N ATOM 1331 CA HIS B 42 13.035 -0.586 2.158 1.00 0.00 C ATOM 1332 C HIS B 42 13.081 -1.828 1.234 1.00 0.00 C ATOM 1333 O HIS B 42 13.506 -2.901 1.679 1.00 0.00 O ATOM 1334 CB HIS B 42 14.316 0.265 2.091 1.00 0.00 C ATOM 1335 CG HIS B 42 14.156 1.519 1.261 1.00 0.00 C ATOM 1336 ND1 HIS B 42 14.815 1.798 0.065 1.00 0.00 N ATOM 1337 CD2 HIS B 42 13.363 2.583 1.579 1.00 0.00 C ATOM 1338 CE1 HIS B 42 14.423 3.028 -0.301 1.00 0.00 C ATOM 1339 NE2 HIS B 42 13.536 3.518 0.581 1.00 0.00 N ATOM 0 H HIS B 42 13.619 -1.060 4.129 1.00 0.00 H new ATOM 0 HA HIS B 42 12.240 0.088 1.838 1.00 0.00 H new ATOM 0 HB2 HIS B 42 14.614 0.542 3.102 1.00 0.00 H new ATOM 0 HB3 HIS B 42 15.123 -0.338 1.675 1.00 0.00 H new ATOM 0 HD2 HIS B 42 12.724 2.675 2.445 1.00 0.00 H new ATOM 0 HE1 HIS B 42 14.771 3.550 -1.180 1.00 0.00 H new ATOM 0 HE2 HIS B 42 13.071 4.424 0.522 1.00 0.00 H new ATOM 1347 N PRO B 43 12.684 -1.752 -0.045 1.00 0.00 N ATOM 1348 CA PRO B 43 12.669 -2.898 -0.954 1.00 0.00 C ATOM 1349 C PRO B 43 14.043 -3.339 -1.483 1.00 0.00 C ATOM 1350 O PRO B 43 14.164 -3.638 -2.672 1.00 0.00 O ATOM 1351 CB PRO B 43 11.689 -2.483 -2.053 1.00 0.00 C ATOM 1352 CG PRO B 43 11.858 -0.982 -2.152 1.00 0.00 C ATOM 1353 CD PRO B 43 12.160 -0.570 -0.711 1.00 0.00 C ATOM 0 HA PRO B 43 12.358 -3.804 -0.434 1.00 0.00 H new ATOM 0 HB2 PRO B 43 11.920 -2.973 -2.999 1.00 0.00 H new ATOM 0 HB3 PRO B 43 10.665 -2.753 -1.796 1.00 0.00 H new ATOM 0 HG2 PRO B 43 12.670 -0.712 -2.827 1.00 0.00 H new ATOM 0 HG3 PRO B 43 10.956 -0.499 -2.529 1.00 0.00 H new ATOM 0 HD2 PRO B 43 12.885 0.244 -0.684 1.00 0.00 H new ATOM 0 HD3 PRO B 43 11.259 -0.211 -0.213 1.00 0.00 H new