USER MOD reduce.3.24.130724 H: found=0, std=0, add=337, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 337 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 -98:sc= -1.32 USER MOD Set 1.2: A 42 ASN :FLIP amide:sc= -9.61! C(o=-15!,f=-11!) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ -113:sc= 0.00792 (180deg=0) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 TYR OH : rot 28:sc= 0.0359 USER MOD Single : A 33 HIS : no HE2:sc= 0 X(o=0,f=-0.064) USER MOD Single : A 35 ASN : amide:sc= -0.071 X(o=-0.071,f=0) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 THR OG1 : rot 43:sc= 0.039 USER MOD Single : A 39 GLN : amide:sc= 0.336 X(o=0.34,f=-0.14) USER MOD Single : A 40 TYR OH : rot -57:sc= 0.919 USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 97 N SER A 10 7.434 6.083 -5.460 1.00 0.00 N ATOM 98 CA SER A 10 7.113 7.498 -5.316 1.00 0.00 C ATOM 99 C SER A 10 5.643 7.687 -4.953 1.00 0.00 C ATOM 100 O SER A 10 4.877 6.726 -4.902 1.00 0.00 O ATOM 101 CB SER A 10 7.432 8.249 -6.610 1.00 0.00 C ATOM 102 OG SER A 10 6.522 7.901 -7.639 1.00 0.00 O ATOM 0 HA SER A 10 7.723 7.904 -4.509 1.00 0.00 H new ATOM 0 HB2 SER A 10 7.390 9.323 -6.431 1.00 0.00 H new ATOM 0 HB3 SER A 10 8.449 8.019 -6.927 1.00 0.00 H new ATOM 0 HG SER A 10 6.746 8.395 -8.455 1.00 0.00 H new ATOM 108 N GLU A 11 5.259 8.935 -4.701 1.00 0.00 N ATOM 109 CA GLU A 11 3.881 9.251 -4.342 1.00 0.00 C ATOM 110 C GLU A 11 2.901 8.395 -5.139 1.00 0.00 C ATOM 111 O GLU A 11 1.990 7.786 -4.577 1.00 0.00 O ATOM 112 CB GLU A 11 3.595 10.734 -4.584 1.00 0.00 C ATOM 113 CG GLU A 11 4.126 11.247 -5.912 1.00 0.00 C ATOM 114 CD GLU A 11 4.200 12.761 -5.965 1.00 0.00 C ATOM 115 OE1 GLU A 11 5.215 13.321 -5.500 1.00 0.00 O ATOM 116 OE2 GLU A 11 3.244 13.385 -6.471 1.00 0.00 O ATOM 0 H GLU A 11 5.881 9.742 -4.739 1.00 0.00 H new ATOM 0 HA GLU A 11 3.749 9.032 -3.283 1.00 0.00 H new ATOM 0 HB2 GLU A 11 2.518 10.899 -4.545 1.00 0.00 H new ATOM 0 HB3 GLU A 11 4.037 11.317 -3.776 1.00 0.00 H new ATOM 0 HG2 GLU A 11 5.119 10.832 -6.087 1.00 0.00 H new ATOM 0 HG3 GLU A 11 3.485 10.890 -6.718 1.00 0.00 H new ATOM 123 N LEU A 12 3.093 8.355 -6.453 1.00 0.00 N ATOM 124 CA LEU A 12 2.227 7.575 -7.330 1.00 0.00 C ATOM 125 C LEU A 12 0.792 8.090 -7.275 1.00 0.00 C ATOM 126 O LEU A 12 -0.157 7.307 -7.234 1.00 0.00 O ATOM 127 CB LEU A 12 2.266 6.098 -6.936 1.00 0.00 C ATOM 128 CG LEU A 12 3.610 5.390 -7.118 1.00 0.00 C ATOM 129 CD1 LEU A 12 3.771 4.279 -6.093 1.00 0.00 C ATOM 130 CD2 LEU A 12 3.734 4.837 -8.530 1.00 0.00 C ATOM 0 H LEU A 12 3.841 8.854 -6.935 1.00 0.00 H new ATOM 0 HA LEU A 12 2.594 7.682 -8.351 1.00 0.00 H new ATOM 0 HB2 LEU A 12 1.972 6.014 -5.890 1.00 0.00 H new ATOM 0 HB3 LEU A 12 1.516 5.566 -7.521 1.00 0.00 H new ATOM 0 HG LEU A 12 4.406 6.118 -6.963 1.00 0.00 H new ATOM 0 HD11 LEU A 12 4.733 3.787 -6.238 1.00 0.00 H new ATOM 0 HD12 LEU A 12 3.727 4.701 -5.089 1.00 0.00 H new ATOM 0 HD13 LEU A 12 2.969 3.551 -6.216 1.00 0.00 H new ATOM 0 HD21 LEU A 12 4.696 4.337 -8.642 1.00 0.00 H new ATOM 0 HD22 LEU A 12 2.931 4.124 -8.713 1.00 0.00 H new ATOM 0 HD23 LEU A 12 3.664 5.654 -9.248 1.00 0.00 H new ATOM 142 N GLU A 13 0.641 9.411 -7.277 1.00 0.00 N ATOM 143 CA GLU A 13 -0.678 10.029 -7.229 1.00 0.00 C ATOM 144 C GLU A 13 -1.391 9.689 -5.923 1.00 0.00 C ATOM 145 O GLU A 13 -2.516 9.187 -5.928 1.00 0.00 O ATOM 146 CB GLU A 13 -1.525 9.570 -8.418 1.00 0.00 C ATOM 147 CG GLU A 13 -1.372 10.448 -9.649 1.00 0.00 C ATOM 148 CD GLU A 13 -2.520 10.287 -10.626 1.00 0.00 C ATOM 149 OE1 GLU A 13 -3.652 10.686 -10.280 1.00 0.00 O ATOM 150 OE2 GLU A 13 -2.287 9.764 -11.735 1.00 0.00 O ATOM 0 H GLU A 13 1.416 10.073 -7.311 1.00 0.00 H new ATOM 0 HA GLU A 13 -0.546 11.110 -7.281 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -1.251 8.547 -8.675 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -2.574 9.554 -8.122 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -1.306 11.491 -9.341 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -0.436 10.204 -10.151 1.00 0.00 H new ATOM 157 N LEU A 14 -0.728 9.966 -4.805 1.00 0.00 N ATOM 158 CA LEU A 14 -1.296 9.690 -3.490 1.00 0.00 C ATOM 159 C LEU A 14 -2.692 10.293 -3.363 1.00 0.00 C ATOM 160 O LEU A 14 -3.026 11.288 -4.006 1.00 0.00 O ATOM 161 CB LEU A 14 -0.387 10.245 -2.393 1.00 0.00 C ATOM 162 CG LEU A 14 1.063 9.759 -2.413 1.00 0.00 C ATOM 163 CD1 LEU A 14 1.993 10.832 -1.869 1.00 0.00 C ATOM 164 CD2 LEU A 14 1.205 8.472 -1.614 1.00 0.00 C ATOM 0 H LEU A 14 0.203 10.381 -4.783 1.00 0.00 H new ATOM 0 HA LEU A 14 -1.375 8.609 -3.375 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -0.386 11.333 -2.466 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -0.821 9.991 -1.426 1.00 0.00 H new ATOM 0 HG LEU A 14 1.343 9.554 -3.446 1.00 0.00 H new ATOM 0 HD11 LEU A 14 3.020 10.468 -1.891 1.00 0.00 H new ATOM 0 HD12 LEU A 14 1.912 11.729 -2.483 1.00 0.00 H new ATOM 0 HD13 LEU A 14 1.714 11.069 -0.842 1.00 0.00 H new ATOM 0 HD21 LEU A 14 2.243 8.141 -1.639 1.00 0.00 H new ATOM 0 HD22 LEU A 14 0.906 8.650 -0.581 1.00 0.00 H new ATOM 0 HD23 LEU A 14 0.568 7.702 -2.049 1.00 0.00 H new ATOM 176 N PRO A 15 -3.526 9.679 -2.511 1.00 0.00 N ATOM 177 CA PRO A 15 -4.898 10.139 -2.277 1.00 0.00 C ATOM 178 C PRO A 15 -4.944 11.463 -1.521 1.00 0.00 C ATOM 179 O PRO A 15 -4.931 12.534 -2.126 1.00 0.00 O ATOM 180 CB PRO A 15 -5.509 9.019 -1.430 1.00 0.00 C ATOM 181 CG PRO A 15 -4.346 8.383 -0.749 1.00 0.00 C ATOM 182 CD PRO A 15 -3.195 8.488 -1.710 1.00 0.00 C ATOM 0 HA PRO A 15 -5.430 10.325 -3.210 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -6.224 9.414 -0.708 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -6.046 8.301 -2.050 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -4.118 8.889 0.189 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -4.558 7.342 -0.506 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -2.245 8.606 -1.188 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -3.108 7.597 -2.332 1.00 0.00 H new ATOM 190 N ALA A 16 -4.999 11.381 -0.196 1.00 0.00 N ATOM 191 CA ALA A 16 -5.045 12.573 0.642 1.00 0.00 C ATOM 192 C ALA A 16 -4.315 12.345 1.961 1.00 0.00 C ATOM 193 O ALA A 16 -4.489 11.313 2.608 1.00 0.00 O ATOM 194 CB ALA A 16 -6.487 12.983 0.899 1.00 0.00 C ATOM 0 H ALA A 16 -5.013 10.502 0.320 1.00 0.00 H new ATOM 0 HA ALA A 16 -4.539 13.379 0.111 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -6.506 13.874 1.526 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -6.979 13.196 -0.050 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -7.011 12.172 1.405 1.00 0.00 H new ATOM 200 N GLY A 17 -3.495 13.316 2.354 1.00 0.00 N ATOM 201 CA GLY A 17 -2.751 13.201 3.594 1.00 0.00 C ATOM 202 C GLY A 17 -1.461 12.422 3.426 1.00 0.00 C ATOM 203 O GLY A 17 -1.015 11.741 4.350 1.00 0.00 O ATOM 0 H GLY A 17 -3.333 14.179 1.836 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -2.523 14.198 3.971 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -3.373 12.711 4.343 1.00 0.00 H new ATOM 207 N TRP A 18 -0.863 12.519 2.245 1.00 0.00 N ATOM 208 CA TRP A 18 0.382 11.815 1.958 1.00 0.00 C ATOM 209 C TRP A 18 1.471 12.791 1.525 1.00 0.00 C ATOM 210 O TRP A 18 1.225 13.695 0.728 1.00 0.00 O ATOM 211 CB TRP A 18 0.159 10.765 0.869 1.00 0.00 C ATOM 212 CG TRP A 18 -0.701 9.621 1.314 1.00 0.00 C ATOM 213 CD1 TRP A 18 -2.044 9.478 1.111 1.00 0.00 C ATOM 214 CD2 TRP A 18 -0.278 8.462 2.040 1.00 0.00 C ATOM 215 NE1 TRP A 18 -2.481 8.300 1.666 1.00 0.00 N ATOM 216 CE2 TRP A 18 -1.417 7.658 2.242 1.00 0.00 C ATOM 217 CE3 TRP A 18 0.952 8.024 2.538 1.00 0.00 C ATOM 218 CZ2 TRP A 18 -1.359 6.443 2.920 1.00 0.00 C ATOM 219 CZ3 TRP A 18 1.008 6.819 3.211 1.00 0.00 C ATOM 220 CH2 TRP A 18 -0.142 6.039 3.397 1.00 0.00 C ATOM 0 H TRP A 18 -1.220 13.078 1.470 1.00 0.00 H new ATOM 0 HA TRP A 18 0.708 11.317 2.871 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -0.302 11.242 0.004 1.00 0.00 H new ATOM 0 HB3 TRP A 18 1.125 10.379 0.543 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -2.671 10.187 0.590 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -3.442 7.959 1.652 1.00 0.00 H new ATOM 0 HE3 TRP A 18 1.844 8.617 2.399 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -2.244 5.841 3.064 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 1.954 6.472 3.600 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -0.066 5.101 3.927 1.00 0.00 H new ATOM 231 N GLU A 19 2.675 12.600 2.056 1.00 0.00 N ATOM 232 CA GLU A 19 3.801 13.465 1.724 1.00 0.00 C ATOM 233 C GLU A 19 5.066 12.645 1.486 1.00 0.00 C ATOM 234 O GLU A 19 5.561 11.971 2.390 1.00 0.00 O ATOM 235 CB GLU A 19 4.041 14.480 2.843 1.00 0.00 C ATOM 236 CG GLU A 19 4.627 15.795 2.357 1.00 0.00 C ATOM 237 CD GLU A 19 5.003 16.723 3.496 1.00 0.00 C ATOM 238 OE1 GLU A 19 6.100 16.546 4.067 1.00 0.00 O ATOM 239 OE2 GLU A 19 4.202 17.625 3.817 1.00 0.00 O ATOM 0 H GLU A 19 2.895 11.855 2.717 1.00 0.00 H new ATOM 0 HA GLU A 19 3.557 13.999 0.806 1.00 0.00 H new ATOM 0 HB2 GLU A 19 3.097 14.678 3.351 1.00 0.00 H new ATOM 0 HB3 GLU A 19 4.714 14.043 3.581 1.00 0.00 H new ATOM 0 HG2 GLU A 19 5.510 15.593 1.751 1.00 0.00 H new ATOM 0 HG3 GLU A 19 3.905 16.293 1.711 1.00 0.00 H new ATOM 246 N LYS A 20 5.583 12.706 0.264 1.00 0.00 N ATOM 247 CA LYS A 20 6.790 11.971 -0.094 1.00 0.00 C ATOM 248 C LYS A 20 8.038 12.716 0.367 1.00 0.00 C ATOM 249 O LYS A 20 8.388 13.760 -0.185 1.00 0.00 O ATOM 250 CB LYS A 20 6.846 11.748 -1.607 1.00 0.00 C ATOM 251 CG LYS A 20 8.142 11.115 -2.081 1.00 0.00 C ATOM 252 CD LYS A 20 8.255 11.141 -3.596 1.00 0.00 C ATOM 253 CE LYS A 20 9.681 10.880 -4.054 1.00 0.00 C ATOM 254 NZ LYS A 20 9.907 11.337 -5.453 1.00 0.00 N ATOM 0 H LYS A 20 5.185 13.257 -0.496 1.00 0.00 H new ATOM 0 HA LYS A 20 6.759 11.004 0.409 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.011 11.112 -1.903 1.00 0.00 H new ATOM 0 HB3 LYS A 20 6.713 12.705 -2.112 1.00 0.00 H new ATOM 0 HG2 LYS A 20 8.988 11.645 -1.643 1.00 0.00 H new ATOM 0 HG3 LYS A 20 8.195 10.085 -1.729 1.00 0.00 H new ATOM 0 HD2 LYS A 20 7.591 10.390 -4.024 1.00 0.00 H new ATOM 0 HD3 LYS A 20 7.923 12.110 -3.970 1.00 0.00 H new ATOM 0 HE2 LYS A 20 10.376 11.392 -3.388 1.00 0.00 H new ATOM 0 HE3 LYS A 20 9.896 9.814 -3.981 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 10.077 10.513 -6.064 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 9.068 11.851 -5.790 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 10.734 11.967 -5.483 1.00 0.00 H new ATOM 268 N ILE A 21 8.706 12.173 1.379 1.00 0.00 N ATOM 269 CA ILE A 21 9.916 12.786 1.911 1.00 0.00 C ATOM 270 C ILE A 21 11.159 12.016 1.478 1.00 0.00 C ATOM 271 O ILE A 21 11.304 10.832 1.781 1.00 0.00 O ATOM 272 CB ILE A 21 9.882 12.858 3.450 1.00 0.00 C ATOM 273 CG1 ILE A 21 8.940 13.973 3.909 1.00 0.00 C ATOM 274 CG2 ILE A 21 11.282 13.079 4.001 1.00 0.00 C ATOM 275 CD1 ILE A 21 7.477 13.597 3.835 1.00 0.00 C ATOM 0 H ILE A 21 8.430 11.310 1.847 1.00 0.00 H new ATOM 0 HA ILE A 21 9.959 13.798 1.508 1.00 0.00 H new ATOM 0 HB ILE A 21 9.507 11.910 3.835 1.00 0.00 H new ATOM 0 HG12 ILE A 21 9.185 14.245 4.936 1.00 0.00 H new ATOM 0 HG13 ILE A 21 9.111 14.857 3.295 1.00 0.00 H new ATOM 0 HG21 ILE A 21 11.241 13.128 5.089 1.00 0.00 H new ATOM 0 HG22 ILE A 21 11.927 12.254 3.699 1.00 0.00 H new ATOM 0 HG23 ILE A 21 11.683 14.014 3.611 1.00 0.00 H new ATOM 0 HD11 ILE A 21 6.868 14.435 4.175 1.00 0.00 H new ATOM 0 HD12 ILE A 21 7.216 13.353 2.805 1.00 0.00 H new ATOM 0 HD13 ILE A 21 7.291 12.732 4.471 1.00 0.00 H new ATOM 287 N GLU A 22 12.053 12.697 0.768 1.00 0.00 N ATOM 288 CA GLU A 22 13.284 12.077 0.294 1.00 0.00 C ATOM 289 C GLU A 22 14.450 12.400 1.224 1.00 0.00 C ATOM 290 O GLU A 22 14.820 13.562 1.392 1.00 0.00 O ATOM 291 CB GLU A 22 13.605 12.547 -1.127 1.00 0.00 C ATOM 292 CG GLU A 22 12.464 12.341 -2.108 1.00 0.00 C ATOM 293 CD GLU A 22 12.452 13.377 -3.215 1.00 0.00 C ATOM 294 OE1 GLU A 22 12.338 14.580 -2.900 1.00 0.00 O ATOM 295 OE2 GLU A 22 12.556 12.986 -4.397 1.00 0.00 O ATOM 0 H GLU A 22 11.948 13.678 0.509 1.00 0.00 H new ATOM 0 HA GLU A 22 13.136 10.997 0.287 1.00 0.00 H new ATOM 0 HB2 GLU A 22 13.864 13.605 -1.101 1.00 0.00 H new ATOM 0 HB3 GLU A 22 14.484 12.013 -1.488 1.00 0.00 H new ATOM 0 HG2 GLU A 22 12.543 11.346 -2.547 1.00 0.00 H new ATOM 0 HG3 GLU A 22 11.516 12.378 -1.570 1.00 0.00 H new ATOM 302 N ASP A 23 15.024 11.364 1.825 1.00 0.00 N ATOM 303 CA ASP A 23 16.148 11.536 2.738 1.00 0.00 C ATOM 304 C ASP A 23 17.360 10.739 2.264 1.00 0.00 C ATOM 305 O ASP A 23 17.237 9.651 1.702 1.00 0.00 O ATOM 306 CB ASP A 23 15.757 11.101 4.151 1.00 0.00 C ATOM 307 CG ASP A 23 15.191 12.243 4.972 1.00 0.00 C ATOM 308 OD1 ASP A 23 15.982 13.094 5.430 1.00 0.00 O ATOM 309 OD2 ASP A 23 13.957 12.285 5.157 1.00 0.00 O ATOM 0 H ASP A 23 14.730 10.396 1.696 1.00 0.00 H new ATOM 0 HA ASP A 23 16.414 12.593 2.753 1.00 0.00 H new ATOM 0 HB2 ASP A 23 15.020 10.300 4.091 1.00 0.00 H new ATOM 0 HB3 ASP A 23 16.631 10.692 4.657 1.00 0.00 H new ATOM 314 N PRO A 24 18.560 11.293 2.495 1.00 0.00 N ATOM 315 CA PRO A 24 19.817 10.651 2.100 1.00 0.00 C ATOM 316 C PRO A 24 20.121 9.410 2.931 1.00 0.00 C ATOM 317 O PRO A 24 20.697 8.443 2.433 1.00 0.00 O ATOM 318 CB PRO A 24 20.865 11.737 2.357 1.00 0.00 C ATOM 319 CG PRO A 24 20.264 12.602 3.410 1.00 0.00 C ATOM 320 CD PRO A 24 18.781 12.588 3.161 1.00 0.00 C ATOM 0 HA PRO A 24 19.789 10.301 1.068 1.00 0.00 H new ATOM 0 HB2 PRO A 24 21.809 11.305 2.690 1.00 0.00 H new ATOM 0 HB3 PRO A 24 21.077 12.305 1.451 1.00 0.00 H new ATOM 0 HG2 PRO A 24 20.496 12.223 4.405 1.00 0.00 H new ATOM 0 HG3 PRO A 24 20.659 13.616 3.355 1.00 0.00 H new ATOM 0 HD2 PRO A 24 18.217 12.664 4.090 1.00 0.00 H new ATOM 0 HD3 PRO A 24 18.471 13.422 2.531 1.00 0.00 H new ATOM 328 N VAL A 25 19.729 9.443 4.201 1.00 0.00 N ATOM 329 CA VAL A 25 19.958 8.319 5.101 1.00 0.00 C ATOM 330 C VAL A 25 18.685 7.502 5.295 1.00 0.00 C ATOM 331 O VAL A 25 18.710 6.272 5.243 1.00 0.00 O ATOM 332 CB VAL A 25 20.464 8.795 6.476 1.00 0.00 C ATOM 333 CG1 VAL A 25 20.761 7.606 7.377 1.00 0.00 C ATOM 334 CG2 VAL A 25 21.695 9.673 6.315 1.00 0.00 C ATOM 0 H VAL A 25 19.251 10.236 4.630 1.00 0.00 H new ATOM 0 HA VAL A 25 20.721 7.693 4.638 1.00 0.00 H new ATOM 0 HB VAL A 25 19.681 9.389 6.946 1.00 0.00 H new ATOM 0 HG11 VAL A 25 21.117 7.962 8.344 1.00 0.00 H new ATOM 0 HG12 VAL A 25 19.852 7.021 7.518 1.00 0.00 H new ATOM 0 HG13 VAL A 25 21.526 6.982 6.916 1.00 0.00 H new ATOM 0 HG21 VAL A 25 22.039 10.000 7.296 1.00 0.00 H new ATOM 0 HG22 VAL A 25 22.485 9.105 5.824 1.00 0.00 H new ATOM 0 HG23 VAL A 25 21.444 10.544 5.709 1.00 0.00 H new ATOM 344 N TYR A 26 17.573 8.194 5.519 1.00 0.00 N ATOM 345 CA TYR A 26 16.290 7.533 5.723 1.00 0.00 C ATOM 346 C TYR A 26 15.699 7.069 4.395 1.00 0.00 C ATOM 347 O TYR A 26 14.980 6.072 4.338 1.00 0.00 O ATOM 348 CB TYR A 26 15.313 8.476 6.427 1.00 0.00 C ATOM 349 CG TYR A 26 15.789 8.937 7.786 1.00 0.00 C ATOM 350 CD1 TYR A 26 16.787 9.895 7.907 1.00 0.00 C ATOM 351 CD2 TYR A 26 15.239 8.413 8.950 1.00 0.00 C ATOM 352 CE1 TYR A 26 17.225 10.318 9.147 1.00 0.00 C ATOM 353 CE2 TYR A 26 15.670 8.832 10.195 1.00 0.00 C ATOM 354 CZ TYR A 26 16.664 9.784 10.287 1.00 0.00 C ATOM 355 OH TYR A 26 17.097 10.204 11.524 1.00 0.00 O ATOM 0 H TYR A 26 17.535 9.212 5.564 1.00 0.00 H new ATOM 0 HA TYR A 26 16.457 6.658 6.351 1.00 0.00 H new ATOM 0 HB2 TYR A 26 15.144 9.348 5.795 1.00 0.00 H new ATOM 0 HB3 TYR A 26 14.353 7.973 6.539 1.00 0.00 H new ATOM 0 HD1 TYR A 26 17.228 10.317 7.016 1.00 0.00 H new ATOM 0 HD2 TYR A 26 14.462 7.666 8.881 1.00 0.00 H new ATOM 0 HE1 TYR A 26 18.003 11.063 9.223 1.00 0.00 H new ATOM 0 HE2 TYR A 26 15.231 8.417 11.090 1.00 0.00 H new ATOM 0 HH TYR A 26 16.599 9.731 12.223 1.00 0.00 H new ATOM 365 N GLY A 27 16.009 7.800 3.329 1.00 0.00 N ATOM 366 CA GLY A 27 15.502 7.449 2.016 1.00 0.00 C ATOM 367 C GLY A 27 14.170 8.107 1.713 1.00 0.00 C ATOM 368 O GLY A 27 13.787 9.077 2.369 1.00 0.00 O ATOM 0 H GLY A 27 16.602 8.629 3.351 1.00 0.00 H new ATOM 0 HA2 GLY A 27 16.229 7.743 1.259 1.00 0.00 H new ATOM 0 HA3 GLY A 27 15.392 6.367 1.950 1.00 0.00 H new ATOM 372 N ILE A 28 13.465 7.582 0.717 1.00 0.00 N ATOM 373 CA ILE A 28 12.170 8.127 0.329 1.00 0.00 C ATOM 374 C ILE A 28 11.033 7.397 1.036 1.00 0.00 C ATOM 375 O ILE A 28 10.831 6.199 0.836 1.00 0.00 O ATOM 376 CB ILE A 28 11.955 8.037 -1.194 1.00 0.00 C ATOM 377 CG1 ILE A 28 13.092 8.743 -1.934 1.00 0.00 C ATOM 378 CG2 ILE A 28 10.611 8.640 -1.575 1.00 0.00 C ATOM 379 CD1 ILE A 28 12.878 8.829 -3.429 1.00 0.00 C ATOM 0 H ILE A 28 13.768 6.780 0.164 1.00 0.00 H new ATOM 0 HA ILE A 28 12.166 9.176 0.627 1.00 0.00 H new ATOM 0 HB ILE A 28 11.955 6.987 -1.485 1.00 0.00 H new ATOM 0 HG12 ILE A 28 13.206 9.750 -1.533 1.00 0.00 H new ATOM 0 HG13 ILE A 28 14.025 8.215 -1.738 1.00 0.00 H new ATOM 0 HG21 ILE A 28 10.473 8.569 -2.654 1.00 0.00 H new ATOM 0 HG22 ILE A 28 9.812 8.096 -1.071 1.00 0.00 H new ATOM 0 HG23 ILE A 28 10.583 9.687 -1.274 1.00 0.00 H new ATOM 0 HD11 ILE A 28 13.723 9.342 -3.889 1.00 0.00 H new ATOM 0 HD12 ILE A 28 12.794 7.824 -3.843 1.00 0.00 H new ATOM 0 HD13 ILE A 28 11.962 9.383 -3.634 1.00 0.00 H new ATOM 391 N TYR A 29 10.292 8.128 1.861 1.00 0.00 N ATOM 392 CA TYR A 29 9.175 7.550 2.599 1.00 0.00 C ATOM 393 C TYR A 29 8.001 8.523 2.660 1.00 0.00 C ATOM 394 O TYR A 29 8.190 9.740 2.689 1.00 0.00 O ATOM 395 CB TYR A 29 9.612 7.171 4.015 1.00 0.00 C ATOM 396 CG TYR A 29 10.109 8.345 4.829 1.00 0.00 C ATOM 397 CD1 TYR A 29 11.450 8.706 4.817 1.00 0.00 C ATOM 398 CD2 TYR A 29 9.237 9.091 5.612 1.00 0.00 C ATOM 399 CE1 TYR A 29 11.909 9.777 5.560 1.00 0.00 C ATOM 400 CE2 TYR A 29 9.686 10.164 6.357 1.00 0.00 C ATOM 401 CZ TYR A 29 11.023 10.503 6.328 1.00 0.00 C ATOM 402 OH TYR A 29 11.474 11.570 7.070 1.00 0.00 O ATOM 0 H TYR A 29 10.444 9.121 2.036 1.00 0.00 H new ATOM 0 HA TYR A 29 8.852 6.651 2.074 1.00 0.00 H new ATOM 0 HB2 TYR A 29 8.772 6.709 4.534 1.00 0.00 H new ATOM 0 HB3 TYR A 29 10.401 6.421 3.955 1.00 0.00 H new ATOM 0 HD1 TYR A 29 12.146 8.140 4.216 1.00 0.00 H new ATOM 0 HD2 TYR A 29 8.190 8.827 5.639 1.00 0.00 H new ATOM 0 HE1 TYR A 29 12.955 10.044 5.539 1.00 0.00 H new ATOM 0 HE2 TYR A 29 8.994 10.734 6.959 1.00 0.00 H new ATOM 0 HH TYR A 29 12.266 11.956 6.640 1.00 0.00 H new ATOM 412 N TYR A 30 6.790 7.978 2.681 1.00 0.00 N ATOM 413 CA TYR A 30 5.585 8.797 2.738 1.00 0.00 C ATOM 414 C TYR A 30 5.087 8.935 4.173 1.00 0.00 C ATOM 415 O TYR A 30 4.930 7.945 4.887 1.00 0.00 O ATOM 416 CB TYR A 30 4.488 8.188 1.862 1.00 0.00 C ATOM 417 CG TYR A 30 5.005 7.584 0.576 1.00 0.00 C ATOM 418 CD1 TYR A 30 5.423 8.391 -0.474 1.00 0.00 C ATOM 419 CD2 TYR A 30 5.077 6.206 0.412 1.00 0.00 C ATOM 420 CE1 TYR A 30 5.896 7.844 -1.651 1.00 0.00 C ATOM 421 CE2 TYR A 30 5.549 5.650 -0.761 1.00 0.00 C ATOM 422 CZ TYR A 30 5.957 6.473 -1.790 1.00 0.00 C ATOM 423 OH TYR A 30 6.428 5.923 -2.960 1.00 0.00 O ATOM 0 H TYR A 30 6.617 6.973 2.659 1.00 0.00 H new ATOM 0 HA TYR A 30 5.833 9.790 2.362 1.00 0.00 H new ATOM 0 HB2 TYR A 30 3.966 7.419 2.431 1.00 0.00 H new ATOM 0 HB3 TYR A 30 3.756 8.959 1.623 1.00 0.00 H new ATOM 0 HD1 TYR A 30 5.377 9.465 -0.369 1.00 0.00 H new ATOM 0 HD2 TYR A 30 4.758 5.559 1.216 1.00 0.00 H new ATOM 0 HE1 TYR A 30 6.216 8.486 -2.458 1.00 0.00 H new ATOM 0 HE2 TYR A 30 5.598 4.577 -0.872 1.00 0.00 H new ATOM 0 HH TYR A 30 5.672 5.677 -3.533 1.00 0.00 H new ATOM 433 N VAL A 31 4.839 10.173 4.590 1.00 0.00 N ATOM 434 CA VAL A 31 4.357 10.444 5.939 1.00 0.00 C ATOM 435 C VAL A 31 2.898 10.886 5.923 1.00 0.00 C ATOM 436 O VAL A 31 2.508 11.744 5.131 1.00 0.00 O ATOM 437 CB VAL A 31 5.204 11.529 6.630 1.00 0.00 C ATOM 438 CG1 VAL A 31 4.729 12.916 6.225 1.00 0.00 C ATOM 439 CG2 VAL A 31 5.155 11.360 8.141 1.00 0.00 C ATOM 0 H VAL A 31 4.964 11.004 4.012 1.00 0.00 H new ATOM 0 HA VAL A 31 4.445 9.513 6.500 1.00 0.00 H new ATOM 0 HB VAL A 31 6.239 11.417 6.308 1.00 0.00 H new ATOM 0 HG11 VAL A 31 5.339 13.669 6.723 1.00 0.00 H new ATOM 0 HG12 VAL A 31 4.820 13.031 5.145 1.00 0.00 H new ATOM 0 HG13 VAL A 31 3.686 13.043 6.516 1.00 0.00 H new ATOM 0 HG21 VAL A 31 5.759 12.135 8.614 1.00 0.00 H new ATOM 0 HG22 VAL A 31 4.124 11.444 8.483 1.00 0.00 H new ATOM 0 HG23 VAL A 31 5.547 10.379 8.410 1.00 0.00 H new ATOM 449 N ASP A 32 2.097 10.296 6.803 1.00 0.00 N ATOM 450 CA ASP A 32 0.681 10.630 6.892 1.00 0.00 C ATOM 451 C ASP A 32 0.423 11.603 8.038 1.00 0.00 C ATOM 452 O ASP A 32 0.661 11.284 9.203 1.00 0.00 O ATOM 453 CB ASP A 32 -0.153 9.362 7.085 1.00 0.00 C ATOM 454 CG ASP A 32 0.142 8.309 6.035 1.00 0.00 C ATOM 455 OD1 ASP A 32 1.289 7.817 5.996 1.00 0.00 O ATOM 456 OD2 ASP A 32 -0.773 7.978 5.253 1.00 0.00 O ATOM 0 H ASP A 32 2.405 9.584 7.465 1.00 0.00 H new ATOM 0 HA ASP A 32 0.387 11.110 5.959 1.00 0.00 H new ATOM 0 HB2 ASP A 32 0.043 8.949 8.074 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -1.212 9.618 7.051 1.00 0.00 H new ATOM 461 N HIS A 33 -0.065 12.792 7.699 1.00 0.00 N ATOM 462 CA HIS A 33 -0.355 13.813 8.700 1.00 0.00 C ATOM 463 C HIS A 33 -1.750 13.618 9.287 1.00 0.00 C ATOM 464 O HIS A 33 -2.288 14.510 9.943 1.00 0.00 O ATOM 465 CB HIS A 33 -0.238 15.208 8.085 1.00 0.00 C ATOM 466 CG HIS A 33 1.146 15.545 7.622 1.00 0.00 C ATOM 467 ND1 HIS A 33 2.234 15.582 8.468 1.00 0.00 N ATOM 468 CD2 HIS A 33 1.616 15.859 6.392 1.00 0.00 C ATOM 469 CE1 HIS A 33 3.314 15.906 7.779 1.00 0.00 C ATOM 470 NE2 HIS A 33 2.966 16.079 6.517 1.00 0.00 N ATOM 0 H HIS A 33 -0.268 13.072 6.739 1.00 0.00 H new ATOM 0 HA HIS A 33 0.375 13.716 9.504 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -0.923 15.282 7.240 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -0.557 15.948 8.819 1.00 0.00 H new ATOM 0 HD1 HIS A 33 2.209 15.389 9.469 1.00 0.00 H new ATOM 0 HD2 HIS A 33 1.038 15.924 5.482 1.00 0.00 H new ATOM 0 HE1 HIS A 33 4.311 16.011 8.180 1.00 0.00 H new ATOM 478 N ILE A 34 -2.329 12.447 9.045 1.00 0.00 N ATOM 479 CA ILE A 34 -3.661 12.135 9.550 1.00 0.00 C ATOM 480 C ILE A 34 -3.623 10.945 10.503 1.00 0.00 C ATOM 481 O ILE A 34 -4.372 10.894 11.478 1.00 0.00 O ATOM 482 CB ILE A 34 -4.641 11.829 8.403 1.00 0.00 C ATOM 483 CG1 ILE A 34 -4.816 13.059 7.510 1.00 0.00 C ATOM 484 CG2 ILE A 34 -5.982 11.376 8.958 1.00 0.00 C ATOM 485 CD1 ILE A 34 -3.599 13.372 6.667 1.00 0.00 C ATOM 0 H ILE A 34 -1.897 11.699 8.503 1.00 0.00 H new ATOM 0 HA ILE A 34 -4.009 13.017 10.088 1.00 0.00 H new ATOM 0 HB ILE A 34 -4.228 11.021 7.799 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -5.672 12.903 6.854 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -5.047 13.922 8.135 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -6.664 11.164 8.134 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -5.843 10.475 9.555 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -6.402 12.164 9.583 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -3.795 14.256 6.060 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -2.745 13.560 7.317 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -3.380 12.526 6.016 1.00 0.00 H new ATOM 497 N ASN A 35 -2.744 9.991 10.215 1.00 0.00 N ATOM 498 CA ASN A 35 -2.607 8.801 11.047 1.00 0.00 C ATOM 499 C ASN A 35 -1.210 8.721 11.656 1.00 0.00 C ATOM 500 O ASN A 35 -0.811 7.683 12.184 1.00 0.00 O ATOM 501 CB ASN A 35 -2.890 7.543 10.224 1.00 0.00 C ATOM 502 CG ASN A 35 -4.355 7.152 10.252 1.00 0.00 C ATOM 503 OD1 ASN A 35 -4.737 6.180 10.904 1.00 0.00 O ATOM 504 ND2 ASN A 35 -5.183 7.910 9.542 1.00 0.00 N ATOM 0 H ASN A 35 -2.116 10.019 9.412 1.00 0.00 H new ATOM 0 HA ASN A 35 -3.334 8.868 11.857 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -2.581 7.710 9.192 1.00 0.00 H new ATOM 0 HB3 ASN A 35 -2.289 6.718 10.607 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -6.180 7.696 9.522 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -4.822 8.706 9.017 1.00 0.00 H new ATOM 511 N ARG A 36 -0.472 9.824 11.578 1.00 0.00 N ATOM 512 CA ARG A 36 0.880 9.878 12.120 1.00 0.00 C ATOM 513 C ARG A 36 1.603 8.550 11.913 1.00 0.00 C ATOM 514 O ARG A 36 2.142 7.970 12.856 1.00 0.00 O ATOM 515 CB ARG A 36 0.841 10.223 13.610 1.00 0.00 C ATOM 516 CG ARG A 36 0.109 11.519 13.916 1.00 0.00 C ATOM 517 CD ARG A 36 -1.374 11.280 14.151 1.00 0.00 C ATOM 518 NE ARG A 36 -1.997 12.380 14.882 1.00 0.00 N ATOM 519 CZ ARG A 36 -2.203 13.584 14.361 1.00 0.00 C ATOM 520 NH1 ARG A 36 -1.837 13.842 13.113 1.00 0.00 N ATOM 521 NH2 ARG A 36 -2.776 14.534 15.089 1.00 0.00 N ATOM 0 H ARG A 36 -0.788 10.692 11.145 1.00 0.00 H new ATOM 0 HA ARG A 36 1.427 10.656 11.588 1.00 0.00 H new ATOM 0 HB2 ARG A 36 0.360 9.408 14.151 1.00 0.00 H new ATOM 0 HB3 ARG A 36 1.862 10.295 13.984 1.00 0.00 H new ATOM 0 HG2 ARG A 36 0.547 11.986 14.798 1.00 0.00 H new ATOM 0 HG3 ARG A 36 0.239 12.216 13.088 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -1.877 11.151 13.192 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -1.508 10.353 14.708 1.00 0.00 H new ATOM 0 HE ARG A 36 -2.290 12.215 15.845 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -1.396 13.115 12.550 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -1.997 14.768 12.716 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -3.059 14.340 16.050 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -2.934 15.458 14.688 1.00 0.00 H new ATOM 535 N LYS A 37 1.609 8.073 10.673 1.00 0.00 N ATOM 536 CA LYS A 37 2.266 6.815 10.340 1.00 0.00 C ATOM 537 C LYS A 37 3.176 6.979 9.127 1.00 0.00 C ATOM 538 O LYS A 37 2.930 7.822 8.263 1.00 0.00 O ATOM 539 CB LYS A 37 1.222 5.729 10.065 1.00 0.00 C ATOM 540 CG LYS A 37 0.362 6.008 8.845 1.00 0.00 C ATOM 541 CD LYS A 37 -0.735 4.968 8.687 1.00 0.00 C ATOM 542 CE LYS A 37 -1.124 4.787 7.228 1.00 0.00 C ATOM 543 NZ LYS A 37 -0.280 3.762 6.552 1.00 0.00 N ATOM 0 H LYS A 37 1.166 8.539 9.881 1.00 0.00 H new ATOM 0 HA LYS A 37 2.877 6.517 11.192 1.00 0.00 H new ATOM 0 HB2 LYS A 37 1.730 4.774 9.930 1.00 0.00 H new ATOM 0 HB3 LYS A 37 0.577 5.627 10.938 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -0.084 6.999 8.932 1.00 0.00 H new ATOM 0 HG3 LYS A 37 0.987 6.017 7.952 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -0.397 4.016 9.095 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -1.610 5.269 9.263 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -2.172 4.494 7.165 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -1.028 5.739 6.706 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -0.576 3.668 5.560 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 0.717 4.054 6.589 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -0.391 2.847 7.035 1.00 0.00 H new ATOM 557 N THR A 38 4.227 6.168 9.067 1.00 0.00 N ATOM 558 CA THR A 38 5.173 6.224 7.960 1.00 0.00 C ATOM 559 C THR A 38 5.663 4.830 7.584 1.00 0.00 C ATOM 560 O THR A 38 6.131 4.077 8.437 1.00 0.00 O ATOM 561 CB THR A 38 6.387 7.108 8.302 1.00 0.00 C ATOM 562 OG1 THR A 38 6.872 6.788 9.612 1.00 0.00 O ATOM 563 CG2 THR A 38 6.019 8.582 8.238 1.00 0.00 C ATOM 0 H THR A 38 4.445 5.464 9.772 1.00 0.00 H new ATOM 0 HA THR A 38 4.643 6.660 7.113 1.00 0.00 H new ATOM 0 HB THR A 38 7.169 6.914 7.568 1.00 0.00 H new ATOM 0 HG1 THR A 38 6.886 5.815 9.727 1.00 0.00 H new ATOM 0 HG21 THR A 38 6.892 9.186 8.483 1.00 0.00 H new ATOM 0 HG22 THR A 38 5.678 8.829 7.232 1.00 0.00 H new ATOM 0 HG23 THR A 38 5.222 8.789 8.952 1.00 0.00 H new ATOM 571 N GLN A 39 5.552 4.494 6.303 1.00 0.00 N ATOM 572 CA GLN A 39 5.985 3.190 5.816 1.00 0.00 C ATOM 573 C GLN A 39 6.542 3.295 4.400 1.00 0.00 C ATOM 574 O GLN A 39 6.312 4.284 3.704 1.00 0.00 O ATOM 575 CB GLN A 39 4.820 2.199 5.846 1.00 0.00 C ATOM 576 CG GLN A 39 3.573 2.704 5.139 1.00 0.00 C ATOM 577 CD GLN A 39 2.456 1.679 5.122 1.00 0.00 C ATOM 578 OE1 GLN A 39 2.180 1.027 6.129 1.00 0.00 O ATOM 579 NE2 GLN A 39 1.805 1.531 3.973 1.00 0.00 N ATOM 0 H GLN A 39 5.166 5.106 5.584 1.00 0.00 H new ATOM 0 HA GLN A 39 6.777 2.830 6.472 1.00 0.00 H new ATOM 0 HB2 GLN A 39 5.137 1.265 5.383 1.00 0.00 H new ATOM 0 HB3 GLN A 39 4.573 1.973 6.883 1.00 0.00 H new ATOM 0 HG2 GLN A 39 3.222 3.610 5.633 1.00 0.00 H new ATOM 0 HG3 GLN A 39 3.826 2.977 4.115 1.00 0.00 H new ATOM 0 HE21 GLN A 39 2.067 2.092 3.163 1.00 0.00 H new ATOM 0 HE22 GLN A 39 1.044 0.856 3.902 1.00 0.00 H new ATOM 588 N TYR A 40 7.275 2.270 3.981 1.00 0.00 N ATOM 589 CA TYR A 40 7.868 2.248 2.649 1.00 0.00 C ATOM 590 C TYR A 40 6.828 1.875 1.596 1.00 0.00 C ATOM 591 O TYR A 40 6.733 2.514 0.549 1.00 0.00 O ATOM 592 CB TYR A 40 9.034 1.259 2.603 1.00 0.00 C ATOM 593 CG TYR A 40 10.367 1.879 2.957 1.00 0.00 C ATOM 594 CD1 TYR A 40 10.502 2.690 4.077 1.00 0.00 C ATOM 595 CD2 TYR A 40 11.491 1.654 2.171 1.00 0.00 C ATOM 596 CE1 TYR A 40 11.718 3.259 4.404 1.00 0.00 C ATOM 597 CE2 TYR A 40 12.711 2.218 2.492 1.00 0.00 C ATOM 598 CZ TYR A 40 12.819 3.019 3.609 1.00 0.00 C ATOM 599 OH TYR A 40 14.032 3.584 3.931 1.00 0.00 O ATOM 0 H TYR A 40 7.473 1.443 4.544 1.00 0.00 H new ATOM 0 HA TYR A 40 8.240 3.248 2.428 1.00 0.00 H new ATOM 0 HB2 TYR A 40 8.831 0.438 3.290 1.00 0.00 H new ATOM 0 HB3 TYR A 40 9.096 0.830 1.603 1.00 0.00 H new ATOM 0 HD1 TYR A 40 9.642 2.879 4.703 1.00 0.00 H new ATOM 0 HD2 TYR A 40 11.410 1.028 1.295 1.00 0.00 H new ATOM 0 HE1 TYR A 40 11.806 3.888 5.277 1.00 0.00 H new ATOM 0 HE2 TYR A 40 13.575 2.032 1.871 1.00 0.00 H new ATOM 0 HH TYR A 40 13.936 4.558 3.982 1.00 0.00 H new ATOM 609 N GLU A 41 6.051 0.836 1.884 1.00 0.00 N ATOM 610 CA GLU A 41 5.018 0.377 0.963 1.00 0.00 C ATOM 611 C GLU A 41 4.045 1.504 0.631 1.00 0.00 C ATOM 612 O GLU A 41 3.296 1.965 1.491 1.00 0.00 O ATOM 613 CB GLU A 41 4.258 -0.808 1.562 1.00 0.00 C ATOM 614 CG GLU A 41 3.218 -1.401 0.627 1.00 0.00 C ATOM 615 CD GLU A 41 2.774 -2.787 1.051 1.00 0.00 C ATOM 616 OE1 GLU A 41 3.462 -3.766 0.691 1.00 0.00 O ATOM 617 OE2 GLU A 41 1.739 -2.894 1.742 1.00 0.00 O ATOM 0 H GLU A 41 6.117 0.296 2.747 1.00 0.00 H new ATOM 0 HA GLU A 41 5.505 0.058 0.042 1.00 0.00 H new ATOM 0 HB2 GLU A 41 4.972 -1.585 1.837 1.00 0.00 H new ATOM 0 HB3 GLU A 41 3.767 -0.487 2.481 1.00 0.00 H new ATOM 0 HG2 GLU A 41 2.351 -0.742 0.589 1.00 0.00 H new ATOM 0 HG3 GLU A 41 3.627 -1.448 -0.382 1.00 0.00 H new ATOM 624 N ASN A 42 4.062 1.943 -0.624 1.00 0.00 N ATOM 625 CA ASN A 42 3.182 3.017 -1.070 1.00 0.00 C ATOM 626 C ASN A 42 1.717 2.625 -0.904 1.00 0.00 C ATOM 627 O ASN A 42 1.320 1.489 -1.161 1.00 0.00 O ATOM 628 CB ASN A 42 3.467 3.363 -2.533 1.00 0.00 C ATOM 629 CG ASN A 42 2.962 4.743 -2.910 1.00 0.00 C ATOM 630 OD1 ASN A 42 1.898 4.787 -3.702 1.00 0.00 O flip ATOM 631 ND2 ASN A 42 3.523 5.756 -2.493 1.00 0.00 N flip ATOM 0 H ASN A 42 4.675 1.572 -1.349 1.00 0.00 H new ATOM 0 HA ASN A 42 3.377 3.893 -0.452 1.00 0.00 H new ATOM 0 HB2 ASN A 42 4.541 3.310 -2.713 1.00 0.00 H new ATOM 0 HB3 ASN A 42 2.998 2.619 -3.177 1.00 0.00 H new ATOM 0 HD21 ASN A 42 4.339 5.674 -1.886 1.00 0.00 H new ATOM 0 HD22 ASN A 42 3.172 6.677 -2.754 1.00 0.00 H new ATOM 638 N PRO A 43 0.894 3.588 -0.463 1.00 0.00 N ATOM 639 CA PRO A 43 -0.540 3.368 -0.254 1.00 0.00 C ATOM 640 C PRO A 43 -1.296 3.185 -1.565 1.00 0.00 C ATOM 641 O PRO A 43 -2.126 2.284 -1.695 1.00 0.00 O ATOM 642 CB PRO A 43 -0.996 4.647 0.452 1.00 0.00 C ATOM 643 CG PRO A 43 -0.012 5.683 0.032 1.00 0.00 C ATOM 644 CD PRO A 43 1.299 4.965 -0.136 1.00 0.00 C ATOM 0 HA PRO A 43 -0.734 2.458 0.315 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -2.009 4.921 0.159 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -1.001 4.521 1.535 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -0.319 6.158 -0.900 1.00 0.00 H new ATOM 0 HG3 PRO A 43 0.068 6.471 0.780 1.00 0.00 H new ATOM 0 HD2 PRO A 43 1.900 5.407 -0.931 1.00 0.00 H new ATOM 0 HD3 PRO A 43 1.897 5.002 0.774 1.00 0.00 H new ATOM 652 N VAL A 44 -1.004 4.044 -2.536 1.00 0.00 N ATOM 653 CA VAL A 44 -1.656 3.976 -3.839 1.00 0.00 C ATOM 654 C VAL A 44 -1.575 2.570 -4.421 1.00 0.00 C ATOM 655 O VAL A 44 -2.526 2.085 -5.036 1.00 0.00 O ATOM 656 CB VAL A 44 -1.025 4.969 -4.834 1.00 0.00 C ATOM 657 CG1 VAL A 44 -1.685 4.848 -6.199 1.00 0.00 C ATOM 658 CG2 VAL A 44 -1.130 6.391 -4.306 1.00 0.00 C ATOM 0 H VAL A 44 -0.320 4.795 -2.445 1.00 0.00 H new ATOM 0 HA VAL A 44 -2.702 4.242 -3.685 1.00 0.00 H new ATOM 0 HB VAL A 44 0.031 4.724 -4.945 1.00 0.00 H new ATOM 0 HG11 VAL A 44 -1.227 5.557 -6.889 1.00 0.00 H new ATOM 0 HG12 VAL A 44 -1.553 3.835 -6.579 1.00 0.00 H new ATOM 0 HG13 VAL A 44 -2.749 5.066 -6.109 1.00 0.00 H new ATOM 0 HG21 VAL A 44 -0.679 7.079 -5.021 1.00 0.00 H new ATOM 0 HG22 VAL A 44 -2.179 6.650 -4.165 1.00 0.00 H new ATOM 0 HG23 VAL A 44 -0.607 6.465 -3.353 1.00 0.00 H new ATOM 668 N LEU A 45 -0.435 1.918 -4.223 1.00 0.00 N ATOM 669 CA LEU A 45 -0.229 0.565 -4.728 1.00 0.00 C ATOM 670 C LEU A 45 -1.037 -0.446 -3.920 1.00 0.00 C ATOM 671 O LEU A 45 -1.734 -1.289 -4.483 1.00 0.00 O ATOM 672 CB LEU A 45 1.256 0.202 -4.681 1.00 0.00 C ATOM 673 CG LEU A 45 2.209 1.186 -5.362 1.00 0.00 C ATOM 674 CD1 LEU A 45 3.649 0.889 -4.973 1.00 0.00 C ATOM 675 CD2 LEU A 45 2.040 1.132 -6.873 1.00 0.00 C ATOM 0 H LEU A 45 0.361 2.304 -3.716 1.00 0.00 H new ATOM 0 HA LEU A 45 -0.571 0.534 -5.762 1.00 0.00 H new ATOM 0 HB2 LEU A 45 1.553 0.103 -3.637 1.00 0.00 H new ATOM 0 HB3 LEU A 45 1.385 -0.777 -5.143 1.00 0.00 H new ATOM 0 HG LEU A 45 1.964 2.193 -5.025 1.00 0.00 H new ATOM 0 HD11 LEU A 45 4.313 1.599 -5.467 1.00 0.00 H new ATOM 0 HD12 LEU A 45 3.760 0.979 -3.892 1.00 0.00 H new ATOM 0 HD13 LEU A 45 3.907 -0.124 -5.281 1.00 0.00 H new ATOM 0 HD21 LEU A 45 2.726 1.838 -7.341 1.00 0.00 H new ATOM 0 HD22 LEU A 45 2.258 0.125 -7.228 1.00 0.00 H new ATOM 0 HD23 LEU A 45 1.015 1.394 -7.134 1.00 0.00 H new ATOM 687 N GLU A 46 -0.939 -0.353 -2.597 1.00 0.00 N ATOM 688 CA GLU A 46 -1.662 -1.259 -1.713 1.00 0.00 C ATOM 689 C GLU A 46 -3.161 -1.214 -1.995 1.00 0.00 C ATOM 690 O GLU A 46 -3.759 -2.215 -2.389 1.00 0.00 O ATOM 691 CB GLU A 46 -1.396 -0.899 -0.249 1.00 0.00 C ATOM 692 CG GLU A 46 -2.478 -1.381 0.702 1.00 0.00 C ATOM 693 CD GLU A 46 -1.941 -1.691 2.086 1.00 0.00 C ATOM 694 OE1 GLU A 46 -1.647 -0.736 2.835 1.00 0.00 O ATOM 695 OE2 GLU A 46 -1.815 -2.888 2.420 1.00 0.00 O ATOM 0 H GLU A 46 -0.367 0.340 -2.115 1.00 0.00 H new ATOM 0 HA GLU A 46 -1.305 -2.271 -1.902 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -0.441 -1.327 0.054 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -1.302 0.183 -0.161 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -3.254 -0.620 0.779 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -2.948 -2.274 0.290 1.00 0.00 H new ATOM 702 N ALA A 47 -3.761 -0.046 -1.790 1.00 0.00 N ATOM 703 CA ALA A 47 -5.188 0.130 -2.023 1.00 0.00 C ATOM 704 C ALA A 47 -5.585 -0.372 -3.407 1.00 0.00 C ATOM 705 O ALA A 47 -6.465 -1.222 -3.542 1.00 0.00 O ATOM 706 CB ALA A 47 -5.573 1.593 -1.860 1.00 0.00 C ATOM 0 H ALA A 47 -3.280 0.792 -1.463 1.00 0.00 H new ATOM 0 HA ALA A 47 -5.727 -0.461 -1.283 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -6.642 1.710 -2.037 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -5.335 1.921 -0.848 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -5.018 2.197 -2.578 1.00 0.00 H new ATOM 712 N LYS A 48 -4.931 0.160 -4.434 1.00 0.00 N ATOM 713 CA LYS A 48 -5.214 -0.234 -5.809 1.00 0.00 C ATOM 714 C LYS A 48 -4.923 -1.716 -6.021 1.00 0.00 C ATOM 715 O LYS A 48 -5.381 -2.315 -6.994 1.00 0.00 O ATOM 716 CB LYS A 48 -4.382 0.604 -6.783 1.00 0.00 C ATOM 717 CG LYS A 48 -3.032 -0.008 -7.112 1.00 0.00 C ATOM 718 CD LYS A 48 -2.238 0.872 -8.063 1.00 0.00 C ATOM 719 CE LYS A 48 -2.813 0.833 -9.471 1.00 0.00 C ATOM 720 NZ LYS A 48 -2.317 -0.343 -10.239 1.00 0.00 N ATOM 0 H LYS A 48 -4.201 0.866 -4.340 1.00 0.00 H new ATOM 0 HA LYS A 48 -6.273 -0.058 -6.000 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -4.945 0.738 -7.706 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -4.228 1.595 -6.356 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -2.465 -0.156 -6.193 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -3.177 -0.991 -7.560 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -2.239 1.899 -7.697 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -1.199 0.542 -8.084 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -3.901 0.800 -9.418 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -2.547 1.749 -9.998 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -2.731 -0.334 -11.193 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -1.280 -0.298 -10.311 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -2.593 -1.218 -9.750 1.00 0.00 H new ATOM 734 N ARG A 49 -4.160 -2.302 -5.104 1.00 0.00 N ATOM 735 CA ARG A 49 -3.809 -3.715 -5.191 1.00 0.00 C ATOM 736 C ARG A 49 -4.876 -4.582 -4.528 1.00 0.00 C ATOM 737 O ARG A 49 -5.225 -5.649 -5.032 1.00 0.00 O ATOM 738 CB ARG A 49 -2.451 -3.966 -4.533 1.00 0.00 C ATOM 739 CG ARG A 49 -2.042 -5.430 -4.520 1.00 0.00 C ATOM 740 CD ARG A 49 -0.682 -5.622 -3.869 1.00 0.00 C ATOM 741 NE ARG A 49 -0.111 -6.932 -4.172 1.00 0.00 N ATOM 742 CZ ARG A 49 1.062 -7.348 -3.705 1.00 0.00 C ATOM 743 NH1 ARG A 49 1.783 -6.562 -2.919 1.00 0.00 N ATOM 744 NH2 ARG A 49 1.514 -8.554 -4.025 1.00 0.00 N ATOM 0 H ARG A 49 -3.773 -1.820 -4.292 1.00 0.00 H new ATOM 0 HA ARG A 49 -3.750 -3.985 -6.245 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -1.690 -3.390 -5.059 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -2.479 -3.596 -3.508 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -2.790 -6.013 -3.982 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -2.015 -5.811 -5.541 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -0.002 -4.842 -4.212 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -0.778 -5.509 -2.789 1.00 0.00 H new ATOM 0 HE ARG A 49 -0.641 -7.562 -4.775 1.00 0.00 H new ATOM 0 HH11 ARG A 49 1.438 -5.635 -2.671 1.00 0.00 H new ATOM 0 HH12 ARG A 49 2.683 -6.884 -2.562 1.00 0.00 H new ATOM 0 HH21 ARG A 49 0.961 -9.162 -4.629 1.00 0.00 H new ATOM 0 HH22 ARG A 49 2.414 -8.873 -3.667 1.00 0.00 H new ATOM 758 N LYS A 50 -5.390 -4.116 -3.395 1.00 0.00 N ATOM 759 CA LYS A 50 -6.417 -4.847 -2.663 1.00 0.00 C ATOM 760 C LYS A 50 -7.812 -4.386 -3.075 1.00 0.00 C ATOM 761 O LYS A 50 -8.816 -4.957 -2.651 1.00 0.00 O ATOM 762 CB LYS A 50 -6.231 -4.657 -1.156 1.00 0.00 C ATOM 763 CG LYS A 50 -6.310 -3.207 -0.711 1.00 0.00 C ATOM 764 CD LYS A 50 -5.935 -3.052 0.754 1.00 0.00 C ATOM 765 CE LYS A 50 -7.039 -3.558 1.669 1.00 0.00 C ATOM 766 NZ LYS A 50 -7.034 -2.859 2.983 1.00 0.00 N ATOM 0 H LYS A 50 -5.112 -3.235 -2.964 1.00 0.00 H new ATOM 0 HA LYS A 50 -6.316 -5.905 -2.905 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -6.993 -5.232 -0.629 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -5.264 -5.066 -0.863 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -5.644 -2.600 -1.324 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -7.321 -2.831 -0.871 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -5.015 -3.600 0.955 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -5.734 -2.003 0.970 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -8.005 -3.415 1.185 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -6.917 -4.630 1.827 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -7.801 -3.232 3.578 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -6.121 -3.016 3.456 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -7.176 -1.840 2.834 1.00 0.00 H new