USER MOD reduce.3.24.130724 H: found=0, std=0, add=337, rem=0, adj=8 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 -101:sc= -0.092 USER MOD Set 1.2: A 42 ASN : amide:sc= -11.8! C(o=-12!,f=-12!) USER MOD Single : A 10 SER OG : rot -34:sc= 0.129 USER MOD Single : A 20 LYS NZ :NH3+ -138:sc= 0 (180deg=-0.703) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 TYR OH : rot -156:sc= -0.395 USER MOD Single : A 33 HIS : no HD1:sc= -0.0435 K(o=-0.044,f=-0.7) USER MOD Single : A 35 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 37 LYS NZ :NH3+ -144:sc= -0.0279 (180deg=-0.997) USER MOD Single : A 38 THR OG1 : rot 42:sc= 0.0114 USER MOD Single : A 39 GLN : amide:sc= 0 X(o=0,f=-0.5) USER MOD Single : A 40 TYR OH : rot -55:sc= 0.875 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 7.422 6.307 -5.928 1.00 0.00 N ATOM 98 CA SER A 10 7.134 7.706 -5.631 1.00 0.00 C ATOM 99 C SER A 10 5.682 7.880 -5.194 1.00 0.00 C ATOM 100 O SER A 10 4.920 6.916 -5.137 1.00 0.00 O ATOM 101 CB SER A 10 7.418 8.578 -6.855 1.00 0.00 C ATOM 102 OG SER A 10 6.725 8.100 -7.995 1.00 0.00 O ATOM 0 HA SER A 10 7.782 8.019 -4.813 1.00 0.00 H new ATOM 0 HB2 SER A 10 7.120 9.606 -6.650 1.00 0.00 H new ATOM 0 HB3 SER A 10 8.489 8.590 -7.056 1.00 0.00 H new ATOM 0 HG SER A 10 6.669 7.122 -7.958 1.00 0.00 H new ATOM 108 N GLU A 11 5.308 9.119 -4.887 1.00 0.00 N ATOM 109 CA GLU A 11 3.948 9.420 -4.455 1.00 0.00 C ATOM 110 C GLU A 11 2.931 8.615 -5.258 1.00 0.00 C ATOM 111 O GLU A 11 1.999 8.035 -4.699 1.00 0.00 O ATOM 112 CB GLU A 11 3.662 10.916 -4.602 1.00 0.00 C ATOM 113 CG GLU A 11 4.166 11.506 -5.908 1.00 0.00 C ATOM 114 CD GLU A 11 3.971 13.008 -5.983 1.00 0.00 C ATOM 115 OE1 GLU A 11 4.208 13.688 -4.962 1.00 0.00 O ATOM 116 OE2 GLU A 11 3.582 13.504 -7.061 1.00 0.00 O ATOM 0 H GLU A 11 5.927 9.929 -4.929 1.00 0.00 H new ATOM 0 HA GLU A 11 3.858 9.142 -3.405 1.00 0.00 H new ATOM 0 HB2 GLU A 11 2.587 11.081 -4.530 1.00 0.00 H new ATOM 0 HB3 GLU A 11 4.123 11.449 -3.770 1.00 0.00 H new ATOM 0 HG2 GLU A 11 5.225 11.275 -6.022 1.00 0.00 H new ATOM 0 HG3 GLU A 11 3.645 11.034 -6.741 1.00 0.00 H new ATOM 123 N LEU A 12 3.115 8.584 -6.573 1.00 0.00 N ATOM 124 CA LEU A 12 2.214 7.852 -7.456 1.00 0.00 C ATOM 125 C LEU A 12 0.800 8.418 -7.381 1.00 0.00 C ATOM 126 O LEU A 12 -0.178 7.671 -7.371 1.00 0.00 O ATOM 127 CB LEU A 12 2.201 6.367 -7.086 1.00 0.00 C ATOM 128 CG LEU A 12 3.501 5.602 -7.336 1.00 0.00 C ATOM 129 CD1 LEU A 12 3.619 4.423 -6.382 1.00 0.00 C ATOM 130 CD2 LEU A 12 3.573 5.131 -8.781 1.00 0.00 C ATOM 0 H LEU A 12 3.881 9.058 -7.052 1.00 0.00 H new ATOM 0 HA LEU A 12 2.577 7.963 -8.478 1.00 0.00 H new ATOM 0 HB2 LEU A 12 1.948 6.279 -6.029 1.00 0.00 H new ATOM 0 HB3 LEU A 12 1.403 5.880 -7.647 1.00 0.00 H new ATOM 0 HG LEU A 12 4.338 6.276 -7.153 1.00 0.00 H new ATOM 0 HD11 LEU A 12 4.550 3.891 -6.575 1.00 0.00 H new ATOM 0 HD12 LEU A 12 3.614 4.785 -5.354 1.00 0.00 H new ATOM 0 HD13 LEU A 12 2.777 3.747 -6.533 1.00 0.00 H new ATOM 0 HD21 LEU A 12 4.505 4.588 -8.941 1.00 0.00 H new ATOM 0 HD22 LEU A 12 2.730 4.474 -8.992 1.00 0.00 H new ATOM 0 HD23 LEU A 12 3.536 5.993 -9.447 1.00 0.00 H new ATOM 142 N GLU A 13 0.700 9.743 -7.332 1.00 0.00 N ATOM 143 CA GLU A 13 -0.596 10.408 -7.260 1.00 0.00 C ATOM 144 C GLU A 13 -1.323 10.045 -5.969 1.00 0.00 C ATOM 145 O GLU A 13 -2.461 9.574 -5.995 1.00 0.00 O ATOM 146 CB GLU A 13 -1.456 10.029 -8.467 1.00 0.00 C ATOM 147 CG GLU A 13 -1.262 10.943 -9.665 1.00 0.00 C ATOM 148 CD GLU A 13 -2.104 12.202 -9.581 1.00 0.00 C ATOM 149 OE1 GLU A 13 -2.216 12.767 -8.474 1.00 0.00 O ATOM 150 OE2 GLU A 13 -2.652 12.620 -10.623 1.00 0.00 O ATOM 0 H GLU A 13 1.500 10.376 -7.341 1.00 0.00 H new ATOM 0 HA GLU A 13 -0.424 11.484 -7.269 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -1.224 9.005 -8.761 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -2.506 10.046 -8.174 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -0.210 11.218 -9.741 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -1.516 10.401 -10.576 1.00 0.00 H new ATOM 157 N LEU A 14 -0.659 10.267 -4.840 1.00 0.00 N ATOM 158 CA LEU A 14 -1.240 9.964 -3.537 1.00 0.00 C ATOM 159 C LEU A 14 -2.622 10.595 -3.398 1.00 0.00 C ATOM 160 O LEU A 14 -2.931 11.615 -4.014 1.00 0.00 O ATOM 161 CB LEU A 14 -0.324 10.463 -2.419 1.00 0.00 C ATOM 162 CG LEU A 14 1.112 9.936 -2.442 1.00 0.00 C ATOM 163 CD1 LEU A 14 2.066 10.961 -1.849 1.00 0.00 C ATOM 164 CD2 LEU A 14 1.208 8.616 -1.691 1.00 0.00 C ATOM 0 H LEU A 14 0.283 10.656 -4.801 1.00 0.00 H new ATOM 0 HA LEU A 14 -1.345 8.882 -3.456 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -0.291 11.552 -2.462 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -0.773 10.196 -1.462 1.00 0.00 H new ATOM 0 HG LEU A 14 1.399 9.762 -3.479 1.00 0.00 H new ATOM 0 HD11 LEU A 14 3.083 10.569 -1.874 1.00 0.00 H new ATOM 0 HD12 LEU A 14 2.018 11.882 -2.430 1.00 0.00 H new ATOM 0 HD13 LEU A 14 1.782 11.168 -0.817 1.00 0.00 H new ATOM 0 HD21 LEU A 14 2.237 8.256 -1.718 1.00 0.00 H new ATOM 0 HD22 LEU A 14 0.902 8.764 -0.655 1.00 0.00 H new ATOM 0 HD23 LEU A 14 0.554 7.881 -2.161 1.00 0.00 H new ATOM 176 N PRO A 15 -3.474 9.976 -2.567 1.00 0.00 N ATOM 177 CA PRO A 15 -4.836 10.461 -2.324 1.00 0.00 C ATOM 178 C PRO A 15 -4.855 11.764 -1.531 1.00 0.00 C ATOM 179 O PRO A 15 -4.813 12.852 -2.105 1.00 0.00 O ATOM 180 CB PRO A 15 -5.475 9.332 -1.513 1.00 0.00 C ATOM 181 CG PRO A 15 -4.331 8.650 -0.846 1.00 0.00 C ATOM 182 CD PRO A 15 -3.173 8.756 -1.800 1.00 0.00 C ATOM 0 HA PRO A 15 -5.360 10.686 -3.253 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -6.184 9.722 -0.783 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -6.025 8.645 -2.156 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -4.096 9.124 0.107 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -4.568 7.607 -0.634 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -2.223 8.838 -1.272 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -3.104 7.881 -2.447 1.00 0.00 H new ATOM 190 N ALA A 16 -4.918 11.645 -0.209 1.00 0.00 N ATOM 191 CA ALA A 16 -4.939 12.814 0.662 1.00 0.00 C ATOM 192 C ALA A 16 -4.218 12.532 1.976 1.00 0.00 C ATOM 193 O ALA A 16 -4.412 11.484 2.590 1.00 0.00 O ATOM 194 CB ALA A 16 -6.373 13.247 0.928 1.00 0.00 C ATOM 0 H ALA A 16 -4.955 10.752 0.282 1.00 0.00 H new ATOM 0 HA ALA A 16 -4.414 13.624 0.156 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -6.374 14.121 1.580 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -6.858 13.497 -0.015 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -6.915 12.434 1.411 1.00 0.00 H new ATOM 200 N GLY A 17 -3.382 13.475 2.401 1.00 0.00 N ATOM 201 CA GLY A 17 -2.644 13.309 3.639 1.00 0.00 C ATOM 202 C GLY A 17 -1.368 12.513 3.450 1.00 0.00 C ATOM 203 O GLY A 17 -0.930 11.805 4.358 1.00 0.00 O ATOM 0 H GLY A 17 -3.203 14.351 1.910 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -2.400 14.290 4.047 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -3.277 12.807 4.371 1.00 0.00 H new ATOM 207 N TRP A 18 -0.771 12.627 2.270 1.00 0.00 N ATOM 208 CA TRP A 18 0.462 11.910 1.964 1.00 0.00 C ATOM 209 C TRP A 18 1.566 12.876 1.550 1.00 0.00 C ATOM 210 O TRP A 18 1.338 13.788 0.756 1.00 0.00 O ATOM 211 CB TRP A 18 0.220 10.887 0.853 1.00 0.00 C ATOM 212 CG TRP A 18 -0.673 9.757 1.270 1.00 0.00 C ATOM 213 CD1 TRP A 18 -2.018 9.654 1.057 1.00 0.00 C ATOM 214 CD2 TRP A 18 -0.283 8.572 1.973 1.00 0.00 C ATOM 215 NE1 TRP A 18 -2.488 8.476 1.586 1.00 0.00 N ATOM 216 CE2 TRP A 18 -1.444 7.794 2.152 1.00 0.00 C ATOM 217 CE3 TRP A 18 0.932 8.092 2.467 1.00 0.00 C ATOM 218 CZ2 TRP A 18 -1.422 6.564 2.805 1.00 0.00 C ATOM 219 CZ3 TRP A 18 0.953 6.871 3.115 1.00 0.00 C ATOM 220 CH2 TRP A 18 -0.218 6.118 3.278 1.00 0.00 C ATOM 0 H TRP A 18 -1.120 13.209 1.509 1.00 0.00 H new ATOM 0 HA TRP A 18 0.781 11.388 2.866 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -0.222 11.392 -0.006 1.00 0.00 H new ATOM 0 HB3 TRP A 18 1.178 10.482 0.527 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -2.623 10.390 0.548 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -3.458 8.161 1.561 1.00 0.00 H new ATOM 0 HE3 TRP A 18 1.839 8.665 2.345 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -2.323 5.983 2.933 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 1.887 6.491 3.502 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -0.169 5.167 3.787 1.00 0.00 H new ATOM 231 N GLU A 19 2.762 12.671 2.093 1.00 0.00 N ATOM 232 CA GLU A 19 3.900 13.526 1.779 1.00 0.00 C ATOM 233 C GLU A 19 5.149 12.692 1.509 1.00 0.00 C ATOM 234 O GLU A 19 5.591 11.921 2.361 1.00 0.00 O ATOM 235 CB GLU A 19 4.164 14.504 2.926 1.00 0.00 C ATOM 236 CG GLU A 19 4.766 15.824 2.475 1.00 0.00 C ATOM 237 CD GLU A 19 4.810 16.855 3.586 1.00 0.00 C ATOM 238 OE1 GLU A 19 5.239 16.503 4.705 1.00 0.00 O ATOM 239 OE2 GLU A 19 4.416 18.013 3.337 1.00 0.00 O ATOM 0 H GLU A 19 2.968 11.920 2.752 1.00 0.00 H new ATOM 0 HA GLU A 19 3.660 14.091 0.878 1.00 0.00 H new ATOM 0 HB2 GLU A 19 3.227 14.701 3.447 1.00 0.00 H new ATOM 0 HB3 GLU A 19 4.836 14.035 3.645 1.00 0.00 H new ATOM 0 HG2 GLU A 19 5.777 15.651 2.105 1.00 0.00 H new ATOM 0 HG3 GLU A 19 4.185 16.218 1.641 1.00 0.00 H new ATOM 246 N LYS A 20 5.714 12.853 0.317 1.00 0.00 N ATOM 247 CA LYS A 20 6.913 12.117 -0.067 1.00 0.00 C ATOM 248 C LYS A 20 8.168 12.811 0.453 1.00 0.00 C ATOM 249 O LYS A 20 8.564 13.860 -0.056 1.00 0.00 O ATOM 250 CB LYS A 20 6.986 11.981 -1.590 1.00 0.00 C ATOM 251 CG LYS A 20 8.273 11.342 -2.082 1.00 0.00 C ATOM 252 CD LYS A 20 8.279 11.192 -3.594 1.00 0.00 C ATOM 253 CE LYS A 20 9.660 10.821 -4.112 1.00 0.00 C ATOM 254 NZ LYS A 20 9.726 10.870 -5.599 1.00 0.00 N ATOM 0 H LYS A 20 5.361 13.487 -0.400 1.00 0.00 H new ATOM 0 HA LYS A 20 6.858 11.124 0.379 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.140 11.386 -1.934 1.00 0.00 H new ATOM 0 HB3 LYS A 20 6.885 12.969 -2.040 1.00 0.00 H new ATOM 0 HG2 LYS A 20 9.123 11.950 -1.772 1.00 0.00 H new ATOM 0 HG3 LYS A 20 8.395 10.363 -1.618 1.00 0.00 H new ATOM 0 HD2 LYS A 20 7.561 10.426 -3.887 1.00 0.00 H new ATOM 0 HD3 LYS A 20 7.955 12.125 -4.055 1.00 0.00 H new ATOM 0 HE2 LYS A 20 10.400 11.503 -3.693 1.00 0.00 H new ATOM 0 HE3 LYS A 20 9.919 9.819 -3.770 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 10.261 10.050 -5.950 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 8.763 10.848 -5.990 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 10.201 11.746 -5.897 1.00 0.00 H new ATOM 268 N ILE A 21 8.789 12.219 1.467 1.00 0.00 N ATOM 269 CA ILE A 21 10.000 12.780 2.053 1.00 0.00 C ATOM 270 C ILE A 21 11.236 12.006 1.607 1.00 0.00 C ATOM 271 O ILE A 21 11.366 10.813 1.882 1.00 0.00 O ATOM 272 CB ILE A 21 9.934 12.777 3.592 1.00 0.00 C ATOM 273 CG1 ILE A 21 8.999 13.882 4.086 1.00 0.00 C ATOM 274 CG2 ILE A 21 11.326 12.951 4.181 1.00 0.00 C ATOM 275 CD1 ILE A 21 7.538 13.487 4.075 1.00 0.00 C ATOM 0 H ILE A 21 8.474 11.351 1.900 1.00 0.00 H new ATOM 0 HA ILE A 21 10.073 13.810 1.702 1.00 0.00 H new ATOM 0 HB ILE A 21 9.538 11.817 3.923 1.00 0.00 H new ATOM 0 HG12 ILE A 21 9.284 14.161 5.100 1.00 0.00 H new ATOM 0 HG13 ILE A 21 9.133 14.766 3.462 1.00 0.00 H new ATOM 0 HG21 ILE A 21 11.264 12.947 5.269 1.00 0.00 H new ATOM 0 HG22 ILE A 21 11.966 12.132 3.851 1.00 0.00 H new ATOM 0 HG23 ILE A 21 11.747 13.899 3.845 1.00 0.00 H new ATOM 0 HD11 ILE A 21 6.934 14.318 4.438 1.00 0.00 H new ATOM 0 HD12 ILE A 21 7.237 13.236 3.058 1.00 0.00 H new ATOM 0 HD13 ILE A 21 7.390 12.622 4.721 1.00 0.00 H new ATOM 287 N GLU A 22 12.141 12.693 0.918 1.00 0.00 N ATOM 288 CA GLU A 22 13.368 12.070 0.435 1.00 0.00 C ATOM 289 C GLU A 22 14.532 12.357 1.378 1.00 0.00 C ATOM 290 O GLU A 22 14.914 13.511 1.577 1.00 0.00 O ATOM 291 CB GLU A 22 13.701 12.571 -0.972 1.00 0.00 C ATOM 292 CG GLU A 22 12.553 12.427 -1.957 1.00 0.00 C ATOM 293 CD GLU A 22 12.594 13.470 -3.057 1.00 0.00 C ATOM 294 OE1 GLU A 22 13.005 14.615 -2.773 1.00 0.00 O ATOM 295 OE2 GLU A 22 12.215 13.143 -4.201 1.00 0.00 O ATOM 0 H GLU A 22 12.048 13.681 0.682 1.00 0.00 H new ATOM 0 HA GLU A 22 13.209 10.992 0.401 1.00 0.00 H new ATOM 0 HB2 GLU A 22 13.991 13.620 -0.916 1.00 0.00 H new ATOM 0 HB3 GLU A 22 14.564 12.022 -1.349 1.00 0.00 H new ATOM 0 HG2 GLU A 22 12.584 11.433 -2.403 1.00 0.00 H new ATOM 0 HG3 GLU A 22 11.607 12.507 -1.421 1.00 0.00 H new ATOM 302 N ASP A 23 15.092 11.300 1.956 1.00 0.00 N ATOM 303 CA ASP A 23 16.214 11.437 2.878 1.00 0.00 C ATOM 304 C ASP A 23 17.428 10.663 2.376 1.00 0.00 C ATOM 305 O ASP A 23 17.309 9.600 1.766 1.00 0.00 O ATOM 306 CB ASP A 23 15.819 10.944 4.271 1.00 0.00 C ATOM 307 CG ASP A 23 15.244 12.050 5.135 1.00 0.00 C ATOM 308 OD1 ASP A 23 15.990 12.997 5.461 1.00 0.00 O ATOM 309 OD2 ASP A 23 14.049 11.967 5.485 1.00 0.00 O ATOM 0 H ASP A 23 14.787 10.339 1.802 1.00 0.00 H new ATOM 0 HA ASP A 23 16.478 12.493 2.936 1.00 0.00 H new ATOM 0 HB2 ASP A 23 15.086 10.143 4.175 1.00 0.00 H new ATOM 0 HB3 ASP A 23 16.693 10.519 4.764 1.00 0.00 H new ATOM 314 N PRO A 24 18.626 11.207 2.636 1.00 0.00 N ATOM 315 CA PRO A 24 19.886 10.584 2.218 1.00 0.00 C ATOM 316 C PRO A 24 20.188 9.308 2.996 1.00 0.00 C ATOM 317 O PRO A 24 20.774 8.367 2.462 1.00 0.00 O ATOM 318 CB PRO A 24 20.932 11.659 2.526 1.00 0.00 C ATOM 319 CG PRO A 24 20.325 12.477 3.613 1.00 0.00 C ATOM 320 CD PRO A 24 18.844 12.472 3.357 1.00 0.00 C ATOM 0 HA PRO A 24 19.863 10.279 1.172 1.00 0.00 H new ATOM 0 HB2 PRO A 24 21.875 11.214 2.844 1.00 0.00 H new ATOM 0 HB3 PRO A 24 21.147 12.266 1.647 1.00 0.00 H new ATOM 0 HG2 PRO A 24 20.553 12.056 4.592 1.00 0.00 H new ATOM 0 HG3 PRO A 24 20.719 13.493 3.603 1.00 0.00 H new ATOM 0 HD2 PRO A 24 18.276 12.508 4.286 1.00 0.00 H new ATOM 0 HD3 PRO A 24 18.536 13.332 2.762 1.00 0.00 H new ATOM 328 N VAL A 25 19.782 9.283 4.262 1.00 0.00 N ATOM 329 CA VAL A 25 20.008 8.121 5.114 1.00 0.00 C ATOM 330 C VAL A 25 18.732 7.303 5.276 1.00 0.00 C ATOM 331 O VAL A 25 18.750 6.076 5.168 1.00 0.00 O ATOM 332 CB VAL A 25 20.519 8.536 6.506 1.00 0.00 C ATOM 333 CG1 VAL A 25 20.840 7.309 7.345 1.00 0.00 C ATOM 334 CG2 VAL A 25 21.737 9.438 6.378 1.00 0.00 C ATOM 0 H VAL A 25 19.295 10.054 4.720 1.00 0.00 H new ATOM 0 HA VAL A 25 20.767 7.512 4.624 1.00 0.00 H new ATOM 0 HB VAL A 25 19.732 9.096 7.011 1.00 0.00 H new ATOM 0 HG11 VAL A 25 21.200 7.622 8.325 1.00 0.00 H new ATOM 0 HG12 VAL A 25 19.941 6.705 7.465 1.00 0.00 H new ATOM 0 HG13 VAL A 25 21.610 6.719 6.848 1.00 0.00 H new ATOM 0 HG21 VAL A 25 22.085 9.722 7.371 1.00 0.00 H new ATOM 0 HG22 VAL A 25 22.531 8.906 5.854 1.00 0.00 H new ATOM 0 HG23 VAL A 25 21.469 10.334 5.818 1.00 0.00 H new ATOM 344 N TYR A 26 17.625 7.989 5.536 1.00 0.00 N ATOM 345 CA TYR A 26 16.338 7.326 5.716 1.00 0.00 C ATOM 346 C TYR A 26 15.744 6.916 4.372 1.00 0.00 C ATOM 347 O TYR A 26 15.025 5.923 4.275 1.00 0.00 O ATOM 348 CB TYR A 26 15.366 8.245 6.457 1.00 0.00 C ATOM 349 CG TYR A 26 15.844 8.649 7.833 1.00 0.00 C ATOM 350 CD1 TYR A 26 16.842 9.602 7.992 1.00 0.00 C ATOM 351 CD2 TYR A 26 15.297 8.077 8.976 1.00 0.00 C ATOM 352 CE1 TYR A 26 17.283 9.973 9.248 1.00 0.00 C ATOM 353 CE2 TYR A 26 15.730 8.443 10.235 1.00 0.00 C ATOM 354 CZ TYR A 26 16.724 9.391 10.366 1.00 0.00 C ATOM 355 OH TYR A 26 17.159 9.759 11.619 1.00 0.00 O ATOM 0 H TYR A 26 17.592 9.004 5.627 1.00 0.00 H new ATOM 0 HA TYR A 26 16.501 6.427 6.310 1.00 0.00 H new ATOM 0 HB2 TYR A 26 15.202 9.143 5.861 1.00 0.00 H new ATOM 0 HB3 TYR A 26 14.403 7.743 6.549 1.00 0.00 H new ATOM 0 HD1 TYR A 26 17.281 10.061 7.119 1.00 0.00 H new ATOM 0 HD2 TYR A 26 14.520 7.333 8.877 1.00 0.00 H new ATOM 0 HE1 TYR A 26 18.061 10.715 9.353 1.00 0.00 H new ATOM 0 HE2 TYR A 26 15.293 7.990 11.112 1.00 0.00 H new ATOM 0 HH TYR A 26 16.663 9.256 12.298 1.00 0.00 H new ATOM 365 N GLY A 27 16.052 7.690 3.335 1.00 0.00 N ATOM 366 CA GLY A 27 15.541 7.393 2.010 1.00 0.00 C ATOM 367 C GLY A 27 14.207 8.060 1.739 1.00 0.00 C ATOM 368 O GLY A 27 13.829 9.007 2.429 1.00 0.00 O ATOM 0 H GLY A 27 16.646 8.517 3.390 1.00 0.00 H new ATOM 0 HA2 GLY A 27 16.265 7.719 1.263 1.00 0.00 H new ATOM 0 HA3 GLY A 27 15.433 6.314 1.899 1.00 0.00 H new ATOM 372 N ILE A 28 13.495 7.567 0.732 1.00 0.00 N ATOM 373 CA ILE A 28 12.196 8.122 0.372 1.00 0.00 C ATOM 374 C ILE A 28 11.066 7.385 1.083 1.00 0.00 C ATOM 375 O ILE A 28 10.896 6.177 0.912 1.00 0.00 O ATOM 376 CB ILE A 28 11.959 8.059 -1.148 1.00 0.00 C ATOM 377 CG1 ILE A 28 13.078 8.791 -1.892 1.00 0.00 C ATOM 378 CG2 ILE A 28 10.604 8.656 -1.498 1.00 0.00 C ATOM 379 CD1 ILE A 28 12.819 8.943 -3.375 1.00 0.00 C ATOM 0 H ILE A 28 13.795 6.784 0.151 1.00 0.00 H new ATOM 0 HA ILE A 28 12.200 9.165 0.688 1.00 0.00 H new ATOM 0 HB ILE A 28 11.965 7.014 -1.459 1.00 0.00 H new ATOM 0 HG12 ILE A 28 13.210 9.779 -1.451 1.00 0.00 H new ATOM 0 HG13 ILE A 28 14.013 8.250 -1.748 1.00 0.00 H new ATOM 0 HG21 ILE A 28 10.451 8.604 -2.576 1.00 0.00 H new ATOM 0 HG22 ILE A 28 9.818 8.095 -0.993 1.00 0.00 H new ATOM 0 HG23 ILE A 28 10.571 9.697 -1.176 1.00 0.00 H new ATOM 0 HD11 ILE A 28 13.653 9.471 -3.838 1.00 0.00 H new ATOM 0 HD12 ILE A 28 12.716 7.958 -3.829 1.00 0.00 H new ATOM 0 HD13 ILE A 28 11.901 9.510 -3.528 1.00 0.00 H new ATOM 391 N TYR A 29 10.297 8.118 1.878 1.00 0.00 N ATOM 392 CA TYR A 29 9.183 7.534 2.616 1.00 0.00 C ATOM 393 C TYR A 29 8.000 8.495 2.667 1.00 0.00 C ATOM 394 O TYR A 29 8.175 9.714 2.683 1.00 0.00 O ATOM 395 CB TYR A 29 9.620 7.169 4.036 1.00 0.00 C ATOM 396 CG TYR A 29 10.131 8.347 4.834 1.00 0.00 C ATOM 397 CD1 TYR A 29 9.254 9.178 5.520 1.00 0.00 C ATOM 398 CD2 TYR A 29 11.490 8.627 4.903 1.00 0.00 C ATOM 399 CE1 TYR A 29 9.717 10.256 6.250 1.00 0.00 C ATOM 400 CE2 TYR A 29 11.961 9.702 5.632 1.00 0.00 C ATOM 401 CZ TYR A 29 11.071 10.514 6.303 1.00 0.00 C ATOM 402 OH TYR A 29 11.535 11.585 7.030 1.00 0.00 O ATOM 0 H TYR A 29 10.424 9.119 2.029 1.00 0.00 H new ATOM 0 HA TYR A 29 8.870 6.629 2.095 1.00 0.00 H new ATOM 0 HB2 TYR A 29 8.777 6.722 4.563 1.00 0.00 H new ATOM 0 HB3 TYR A 29 10.401 6.411 3.983 1.00 0.00 H new ATOM 0 HD1 TYR A 29 8.193 8.978 5.482 1.00 0.00 H new ATOM 0 HD2 TYR A 29 12.190 7.994 4.378 1.00 0.00 H new ATOM 0 HE1 TYR A 29 9.022 10.893 6.777 1.00 0.00 H new ATOM 0 HE2 TYR A 29 13.021 9.905 5.676 1.00 0.00 H new ATOM 0 HH TYR A 29 12.408 11.864 6.682 1.00 0.00 H new ATOM 412 N TYR A 30 6.794 7.938 2.694 1.00 0.00 N ATOM 413 CA TYR A 30 5.580 8.744 2.742 1.00 0.00 C ATOM 414 C TYR A 30 5.066 8.869 4.173 1.00 0.00 C ATOM 415 O TYR A 30 4.835 7.869 4.852 1.00 0.00 O ATOM 416 CB TYR A 30 4.499 8.130 1.851 1.00 0.00 C ATOM 417 CG TYR A 30 5.021 7.629 0.523 1.00 0.00 C ATOM 418 CD1 TYR A 30 5.448 8.516 -0.457 1.00 0.00 C ATOM 419 CD2 TYR A 30 5.088 6.269 0.249 1.00 0.00 C ATOM 420 CE1 TYR A 30 5.925 8.063 -1.671 1.00 0.00 C ATOM 421 CE2 TYR A 30 5.564 5.806 -0.962 1.00 0.00 C ATOM 422 CZ TYR A 30 5.981 6.708 -1.920 1.00 0.00 C ATOM 423 OH TYR A 30 6.457 6.252 -3.128 1.00 0.00 O ATOM 0 H TYR A 30 6.631 6.931 2.683 1.00 0.00 H new ATOM 0 HA TYR A 30 5.821 9.741 2.373 1.00 0.00 H new ATOM 0 HB2 TYR A 30 4.029 7.303 2.382 1.00 0.00 H new ATOM 0 HB3 TYR A 30 3.724 8.874 1.670 1.00 0.00 H new ATOM 0 HD1 TYR A 30 5.406 9.578 -0.266 1.00 0.00 H new ATOM 0 HD2 TYR A 30 4.762 5.561 0.996 1.00 0.00 H new ATOM 0 HE1 TYR A 30 6.253 8.767 -2.422 1.00 0.00 H new ATOM 0 HE2 TYR A 30 5.610 4.745 -1.158 1.00 0.00 H new ATOM 0 HH TYR A 30 5.704 6.007 -3.705 1.00 0.00 H new ATOM 433 N VAL A 31 4.886 10.107 4.624 1.00 0.00 N ATOM 434 CA VAL A 31 4.397 10.365 5.973 1.00 0.00 C ATOM 435 C VAL A 31 2.934 10.794 5.955 1.00 0.00 C ATOM 436 O VAL A 31 2.533 11.635 5.150 1.00 0.00 O ATOM 437 CB VAL A 31 5.231 11.455 6.673 1.00 0.00 C ATOM 438 CG1 VAL A 31 4.761 12.839 6.254 1.00 0.00 C ATOM 439 CG2 VAL A 31 5.158 11.292 8.184 1.00 0.00 C ATOM 0 H VAL A 31 5.072 10.946 4.075 1.00 0.00 H new ATOM 0 HA VAL A 31 4.492 9.432 6.528 1.00 0.00 H new ATOM 0 HB VAL A 31 6.272 11.344 6.368 1.00 0.00 H new ATOM 0 HG11 VAL A 31 5.362 13.596 6.759 1.00 0.00 H new ATOM 0 HG12 VAL A 31 4.870 12.949 5.175 1.00 0.00 H new ATOM 0 HG13 VAL A 31 3.714 12.966 6.527 1.00 0.00 H new ATOM 0 HG21 VAL A 31 5.753 12.070 8.663 1.00 0.00 H new ATOM 0 HG22 VAL A 31 4.121 11.376 8.509 1.00 0.00 H new ATOM 0 HG23 VAL A 31 5.548 10.313 8.464 1.00 0.00 H new ATOM 449 N ASP A 32 2.142 10.211 6.847 1.00 0.00 N ATOM 450 CA ASP A 32 0.722 10.533 6.935 1.00 0.00 C ATOM 451 C ASP A 32 0.456 11.510 8.076 1.00 0.00 C ATOM 452 O ASP A 32 0.748 11.219 9.237 1.00 0.00 O ATOM 453 CB ASP A 32 -0.101 9.260 7.135 1.00 0.00 C ATOM 454 CG ASP A 32 -1.496 9.374 6.554 1.00 0.00 C ATOM 455 OD1 ASP A 32 -2.096 10.465 6.661 1.00 0.00 O ATOM 456 OD2 ASP A 32 -1.988 8.374 5.991 1.00 0.00 O ATOM 0 H ASP A 32 2.459 9.513 7.520 1.00 0.00 H new ATOM 0 HA ASP A 32 0.424 11.005 5.999 1.00 0.00 H new ATOM 0 HB2 ASP A 32 0.415 8.420 6.670 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -0.171 9.040 8.200 1.00 0.00 H new ATOM 461 N HIS A 33 -0.097 12.670 7.738 1.00 0.00 N ATOM 462 CA HIS A 33 -0.402 13.691 8.735 1.00 0.00 C ATOM 463 C HIS A 33 -1.779 13.457 9.348 1.00 0.00 C ATOM 464 O HIS A 33 -2.268 14.274 10.129 1.00 0.00 O ATOM 465 CB HIS A 33 -0.340 15.083 8.106 1.00 0.00 C ATOM 466 CG HIS A 33 1.013 15.440 7.572 1.00 0.00 C ATOM 467 ND1 HIS A 33 2.188 15.054 8.183 1.00 0.00 N ATOM 468 CD2 HIS A 33 1.374 16.150 6.478 1.00 0.00 C ATOM 469 CE1 HIS A 33 3.213 15.513 7.488 1.00 0.00 C ATOM 470 NE2 HIS A 33 2.747 16.181 6.448 1.00 0.00 N ATOM 0 H HIS A 33 -0.343 12.927 6.782 1.00 0.00 H new ATOM 0 HA HIS A 33 0.344 13.625 9.527 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -1.067 15.139 7.296 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -0.634 15.823 8.851 1.00 0.00 H new ATOM 0 HD2 HIS A 33 0.707 16.607 5.762 1.00 0.00 H new ATOM 0 HE1 HIS A 33 4.256 15.367 7.729 1.00 0.00 H new ATOM 0 HE2 HIS A 33 3.314 16.644 5.738 1.00 0.00 H new ATOM 478 N ILE A 34 -2.400 12.339 8.989 1.00 0.00 N ATOM 479 CA ILE A 34 -3.720 11.998 9.504 1.00 0.00 C ATOM 480 C ILE A 34 -3.675 10.716 10.328 1.00 0.00 C ATOM 481 O ILE A 34 -4.245 10.645 11.416 1.00 0.00 O ATOM 482 CB ILE A 34 -4.742 11.828 8.365 1.00 0.00 C ATOM 483 CG1 ILE A 34 -4.838 13.113 7.540 1.00 0.00 C ATOM 484 CG2 ILE A 34 -6.105 11.451 8.928 1.00 0.00 C ATOM 485 CD1 ILE A 34 -3.580 13.425 6.760 1.00 0.00 C ATOM 0 H ILE A 34 -2.010 11.653 8.343 1.00 0.00 H new ATOM 0 HA ILE A 34 -4.033 12.825 10.141 1.00 0.00 H new ATOM 0 HB ILE A 34 -4.405 11.023 7.712 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -5.674 13.028 6.846 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -5.059 13.947 8.206 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -6.817 11.334 8.111 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -6.025 10.512 9.476 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -6.451 12.236 9.601 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -3.720 14.349 6.199 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -2.744 13.542 7.450 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -3.369 12.609 6.069 1.00 0.00 H new ATOM 497 N ASN A 35 -2.992 9.705 9.801 1.00 0.00 N ATOM 498 CA ASN A 35 -2.871 8.424 10.488 1.00 0.00 C ATOM 499 C ASN A 35 -1.654 8.413 11.408 1.00 0.00 C ATOM 500 O ASN A 35 -1.470 7.488 12.200 1.00 0.00 O ATOM 501 CB ASN A 35 -2.767 7.284 9.473 1.00 0.00 C ATOM 502 CG ASN A 35 -4.126 6.784 9.023 1.00 0.00 C ATOM 503 OD1 ASN A 35 -4.573 5.713 9.434 1.00 0.00 O ATOM 504 ND2 ASN A 35 -4.791 7.560 8.174 1.00 0.00 N ATOM 0 H ASN A 35 -2.514 9.748 8.901 1.00 0.00 H new ATOM 0 HA ASN A 35 -3.765 8.280 11.095 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -2.203 7.625 8.605 1.00 0.00 H new ATOM 0 HB3 ASN A 35 -2.207 6.459 9.914 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -5.711 7.276 7.837 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -4.382 8.440 7.860 1.00 0.00 H new ATOM 511 N ARG A 36 -0.827 9.447 11.299 1.00 0.00 N ATOM 512 CA ARG A 36 0.372 9.557 12.120 1.00 0.00 C ATOM 513 C ARG A 36 1.229 8.300 12.001 1.00 0.00 C ATOM 514 O ARG A 36 1.639 7.717 13.006 1.00 0.00 O ATOM 515 CB ARG A 36 -0.006 9.793 13.584 1.00 0.00 C ATOM 516 CG ARG A 36 -1.063 10.868 13.774 1.00 0.00 C ATOM 517 CD ARG A 36 -0.517 12.250 13.449 1.00 0.00 C ATOM 518 NE ARG A 36 0.098 12.882 14.613 1.00 0.00 N ATOM 519 CZ ARG A 36 -0.588 13.539 15.541 1.00 0.00 C ATOM 520 NH1 ARG A 36 -1.906 13.649 15.442 1.00 0.00 N ATOM 521 NH2 ARG A 36 0.043 14.088 16.571 1.00 0.00 N ATOM 0 H ARG A 36 -0.966 10.221 10.650 1.00 0.00 H new ATOM 0 HA ARG A 36 0.952 10.407 11.760 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -0.369 8.859 14.012 1.00 0.00 H new ATOM 0 HB3 ARG A 36 0.888 10.072 14.141 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -1.920 10.654 13.135 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -1.421 10.850 14.803 1.00 0.00 H new ATOM 0 HD2 ARG A 36 0.219 12.170 12.649 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -1.325 12.881 13.078 1.00 0.00 H new ATOM 0 HE ARG A 36 1.110 12.815 14.719 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -2.395 13.228 14.652 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -2.431 14.154 16.156 1.00 0.00 H new ATOM 0 HH21 ARG A 36 1.057 14.006 16.651 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -0.485 14.592 17.283 1.00 0.00 H new ATOM 535 N LYS A 37 1.496 7.886 10.767 1.00 0.00 N ATOM 536 CA LYS A 37 2.304 6.699 10.515 1.00 0.00 C ATOM 537 C LYS A 37 3.195 6.897 9.293 1.00 0.00 C ATOM 538 O LYS A 37 2.929 7.753 8.449 1.00 0.00 O ATOM 539 CB LYS A 37 1.404 5.478 10.311 1.00 0.00 C ATOM 540 CG LYS A 37 0.717 5.448 8.957 1.00 0.00 C ATOM 541 CD LYS A 37 0.255 4.046 8.597 1.00 0.00 C ATOM 542 CE LYS A 37 -1.036 3.683 9.315 1.00 0.00 C ATOM 543 NZ LYS A 37 -0.780 3.163 10.687 1.00 0.00 N ATOM 0 H LYS A 37 1.164 8.356 9.925 1.00 0.00 H new ATOM 0 HA LYS A 37 2.941 6.532 11.384 1.00 0.00 H new ATOM 0 HB2 LYS A 37 2.001 4.574 10.426 1.00 0.00 H new ATOM 0 HB3 LYS A 37 0.646 5.461 11.094 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -0.139 6.123 8.967 1.00 0.00 H new ATOM 0 HG3 LYS A 37 1.402 5.814 8.192 1.00 0.00 H new ATOM 0 HD2 LYS A 37 0.105 3.977 7.520 1.00 0.00 H new ATOM 0 HD3 LYS A 37 1.032 3.327 8.858 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -1.678 4.562 9.374 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -1.575 2.932 8.737 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -1.466 2.413 10.908 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 0.184 2.776 10.737 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -0.879 3.936 11.375 1.00 0.00 H new ATOM 557 N THR A 38 4.254 6.098 9.203 1.00 0.00 N ATOM 558 CA THR A 38 5.184 6.185 8.085 1.00 0.00 C ATOM 559 C THR A 38 5.692 4.805 7.683 1.00 0.00 C ATOM 560 O THR A 38 6.128 4.025 8.528 1.00 0.00 O ATOM 561 CB THR A 38 6.389 7.084 8.424 1.00 0.00 C ATOM 562 OG1 THR A 38 6.899 6.751 9.719 1.00 0.00 O ATOM 563 CG2 THR A 38 5.994 8.553 8.391 1.00 0.00 C ATOM 0 H THR A 38 4.488 5.383 9.892 1.00 0.00 H new ATOM 0 HA THR A 38 4.635 6.624 7.252 1.00 0.00 H new ATOM 0 HB THR A 38 7.163 6.915 7.675 1.00 0.00 H new ATOM 0 HG1 THR A 38 6.914 5.777 9.824 1.00 0.00 H new ATOM 0 HG21 THR A 38 6.860 9.168 8.633 1.00 0.00 H new ATOM 0 HG22 THR A 38 5.633 8.810 7.395 1.00 0.00 H new ATOM 0 HG23 THR A 38 5.205 8.734 9.121 1.00 0.00 H new ATOM 571 N GLN A 39 5.632 4.512 6.388 1.00 0.00 N ATOM 572 CA GLN A 39 6.086 3.225 5.875 1.00 0.00 C ATOM 573 C GLN A 39 6.608 3.360 4.448 1.00 0.00 C ATOM 574 O GLN A 39 6.344 4.355 3.773 1.00 0.00 O ATOM 575 CB GLN A 39 4.948 2.204 5.920 1.00 0.00 C ATOM 576 CG GLN A 39 3.738 2.605 5.092 1.00 0.00 C ATOM 577 CD GLN A 39 2.715 1.492 4.976 1.00 0.00 C ATOM 578 OE1 GLN A 39 2.656 0.597 5.820 1.00 0.00 O ATOM 579 NE2 GLN A 39 1.901 1.542 3.928 1.00 0.00 N ATOM 0 H GLN A 39 5.274 5.148 5.675 1.00 0.00 H new ATOM 0 HA GLN A 39 6.902 2.878 6.509 1.00 0.00 H new ATOM 0 HB2 GLN A 39 5.319 1.243 5.564 1.00 0.00 H new ATOM 0 HB3 GLN A 39 4.639 2.063 6.956 1.00 0.00 H new ATOM 0 HG2 GLN A 39 3.268 3.480 5.542 1.00 0.00 H new ATOM 0 HG3 GLN A 39 4.066 2.897 4.094 1.00 0.00 H new ATOM 0 HE21 GLN A 39 1.985 2.302 3.253 1.00 0.00 H new ATOM 0 HE22 GLN A 39 1.192 0.820 3.798 1.00 0.00 H new ATOM 588 N TYR A 40 7.349 2.355 3.997 1.00 0.00 N ATOM 589 CA TYR A 40 7.910 2.363 2.651 1.00 0.00 C ATOM 590 C TYR A 40 6.829 2.091 1.608 1.00 0.00 C ATOM 591 O TYR A 40 6.577 2.917 0.731 1.00 0.00 O ATOM 592 CB TYR A 40 9.022 1.320 2.533 1.00 0.00 C ATOM 593 CG TYR A 40 10.395 1.858 2.865 1.00 0.00 C ATOM 594 CD1 TYR A 40 10.605 2.625 4.005 1.00 0.00 C ATOM 595 CD2 TYR A 40 11.482 1.602 2.039 1.00 0.00 C ATOM 596 CE1 TYR A 40 11.857 3.119 4.313 1.00 0.00 C ATOM 597 CE2 TYR A 40 12.739 2.091 2.340 1.00 0.00 C ATOM 598 CZ TYR A 40 12.921 2.850 3.478 1.00 0.00 C ATOM 599 OH TYR A 40 14.171 3.340 3.780 1.00 0.00 O ATOM 0 H TYR A 40 7.576 1.524 4.543 1.00 0.00 H new ATOM 0 HA TYR A 40 8.328 3.352 2.465 1.00 0.00 H new ATOM 0 HB2 TYR A 40 8.798 0.485 3.197 1.00 0.00 H new ATOM 0 HB3 TYR A 40 9.032 0.925 1.517 1.00 0.00 H new ATOM 0 HD1 TYR A 40 9.774 2.838 4.661 1.00 0.00 H new ATOM 0 HD2 TYR A 40 11.342 1.011 1.146 1.00 0.00 H new ATOM 0 HE1 TYR A 40 12.002 3.713 5.203 1.00 0.00 H new ATOM 0 HE2 TYR A 40 13.574 1.880 1.688 1.00 0.00 H new ATOM 0 HH TYR A 40 14.122 4.312 3.895 1.00 0.00 H new ATOM 609 N GLU A 41 6.195 0.928 1.713 1.00 0.00 N ATOM 610 CA GLU A 41 5.142 0.546 0.779 1.00 0.00 C ATOM 611 C GLU A 41 4.246 1.738 0.452 1.00 0.00 C ATOM 612 O GLU A 41 3.761 2.428 1.348 1.00 0.00 O ATOM 613 CB GLU A 41 4.301 -0.592 1.362 1.00 0.00 C ATOM 614 CG GLU A 41 3.532 -1.379 0.313 1.00 0.00 C ATOM 615 CD GLU A 41 4.310 -2.572 -0.207 1.00 0.00 C ATOM 616 OE1 GLU A 41 5.556 -2.553 -0.117 1.00 0.00 O ATOM 617 OE2 GLU A 41 3.674 -3.525 -0.703 1.00 0.00 O ATOM 0 H GLU A 41 6.392 0.234 2.435 1.00 0.00 H new ATOM 0 HA GLU A 41 5.615 0.205 -0.142 1.00 0.00 H new ATOM 0 HB2 GLU A 41 4.954 -1.272 1.908 1.00 0.00 H new ATOM 0 HB3 GLU A 41 3.596 -0.179 2.084 1.00 0.00 H new ATOM 0 HG2 GLU A 41 2.590 -1.722 0.740 1.00 0.00 H new ATOM 0 HG3 GLU A 41 3.283 -0.721 -0.520 1.00 0.00 H new ATOM 624 N ASN A 42 4.033 1.974 -0.838 1.00 0.00 N ATOM 625 CA ASN A 42 3.198 3.083 -1.284 1.00 0.00 C ATOM 626 C ASN A 42 1.719 2.766 -1.083 1.00 0.00 C ATOM 627 O ASN A 42 1.262 1.646 -1.314 1.00 0.00 O ATOM 628 CB ASN A 42 3.469 3.392 -2.758 1.00 0.00 C ATOM 629 CG ASN A 42 3.056 4.801 -3.139 1.00 0.00 C ATOM 630 OD1 ASN A 42 3.851 5.737 -3.053 1.00 0.00 O ATOM 631 ND2 ASN A 42 1.808 4.957 -3.563 1.00 0.00 N ATOM 0 H ASN A 42 4.427 1.412 -1.593 1.00 0.00 H new ATOM 0 HA ASN A 42 3.449 3.958 -0.684 1.00 0.00 H new ATOM 0 HB2 ASN A 42 4.531 3.259 -2.965 1.00 0.00 H new ATOM 0 HB3 ASN A 42 2.931 2.678 -3.381 1.00 0.00 H new ATOM 0 HD21 ASN A 42 1.473 5.882 -3.834 1.00 0.00 H new ATOM 0 HD22 ASN A 42 1.184 4.152 -3.618 1.00 0.00 H new ATOM 638 N PRO A 43 0.952 3.774 -0.643 1.00 0.00 N ATOM 639 CA PRO A 43 -0.486 3.628 -0.402 1.00 0.00 C ATOM 640 C PRO A 43 -1.277 3.461 -1.696 1.00 0.00 C ATOM 641 O PRO A 43 -2.110 2.563 -1.815 1.00 0.00 O ATOM 642 CB PRO A 43 -0.866 4.939 0.291 1.00 0.00 C ATOM 643 CG PRO A 43 0.159 5.919 -0.167 1.00 0.00 C ATOM 644 CD PRO A 43 1.430 5.135 -0.348 1.00 0.00 C ATOM 0 HA PRO A 43 -0.712 2.738 0.186 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -1.871 5.257 0.013 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -0.855 4.832 1.376 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -0.144 6.393 -1.101 1.00 0.00 H new ATOM 0 HG3 PRO A 43 0.292 6.715 0.565 1.00 0.00 H new ATOM 0 HD2 PRO A 43 2.036 5.534 -1.162 1.00 0.00 H new ATOM 0 HD3 PRO A 43 2.048 5.158 0.550 1.00 0.00 H new ATOM 652 N VAL A 44 -1.009 4.332 -2.664 1.00 0.00 N ATOM 653 CA VAL A 44 -1.694 4.280 -3.950 1.00 0.00 C ATOM 654 C VAL A 44 -1.702 2.862 -4.512 1.00 0.00 C ATOM 655 O VAL A 44 -2.723 2.384 -5.007 1.00 0.00 O ATOM 656 CB VAL A 44 -1.037 5.223 -4.975 1.00 0.00 C ATOM 657 CG1 VAL A 44 -1.678 5.055 -6.344 1.00 0.00 C ATOM 658 CG2 VAL A 44 -1.132 6.667 -4.506 1.00 0.00 C ATOM 0 H VAL A 44 -0.322 5.082 -2.582 1.00 0.00 H new ATOM 0 HA VAL A 44 -2.720 4.604 -3.775 1.00 0.00 H new ATOM 0 HB VAL A 44 0.018 4.961 -5.060 1.00 0.00 H new ATOM 0 HG11 VAL A 44 -1.200 5.730 -7.055 1.00 0.00 H new ATOM 0 HG12 VAL A 44 -1.553 4.026 -6.680 1.00 0.00 H new ATOM 0 HG13 VAL A 44 -2.741 5.289 -6.279 1.00 0.00 H new ATOM 0 HG21 VAL A 44 -0.663 7.320 -5.242 1.00 0.00 H new ATOM 0 HG22 VAL A 44 -2.180 6.944 -4.391 1.00 0.00 H new ATOM 0 HG23 VAL A 44 -0.621 6.773 -3.549 1.00 0.00 H new ATOM 668 N LEU A 45 -0.556 2.194 -4.431 1.00 0.00 N ATOM 669 CA LEU A 45 -0.430 0.830 -4.931 1.00 0.00 C ATOM 670 C LEU A 45 -1.284 -0.132 -4.112 1.00 0.00 C ATOM 671 O LEU A 45 -2.113 -0.860 -4.657 1.00 0.00 O ATOM 672 CB LEU A 45 1.034 0.386 -4.896 1.00 0.00 C ATOM 673 CG LEU A 45 2.029 1.301 -5.611 1.00 0.00 C ATOM 674 CD1 LEU A 45 3.454 0.962 -5.202 1.00 0.00 C ATOM 675 CD2 LEU A 45 1.866 1.191 -7.120 1.00 0.00 C ATOM 0 H LEU A 45 0.298 2.575 -4.024 1.00 0.00 H new ATOM 0 HA LEU A 45 -0.784 0.814 -5.962 1.00 0.00 H new ATOM 0 HB2 LEU A 45 1.340 0.293 -3.854 1.00 0.00 H new ATOM 0 HB3 LEU A 45 1.102 -0.608 -5.338 1.00 0.00 H new ATOM 0 HG LEU A 45 1.823 2.330 -5.317 1.00 0.00 H new ATOM 0 HD11 LEU A 45 4.148 1.623 -5.721 1.00 0.00 H new ATOM 0 HD12 LEU A 45 3.564 1.092 -4.125 1.00 0.00 H new ATOM 0 HD13 LEU A 45 3.672 -0.073 -5.466 1.00 0.00 H new ATOM 0 HD21 LEU A 45 2.582 1.849 -7.612 1.00 0.00 H new ATOM 0 HD22 LEU A 45 2.045 0.162 -7.431 1.00 0.00 H new ATOM 0 HD23 LEU A 45 0.854 1.483 -7.399 1.00 0.00 H new ATOM 687 N GLU A 46 -1.077 -0.127 -2.798 1.00 0.00 N ATOM 688 CA GLU A 46 -1.830 -0.999 -1.904 1.00 0.00 C ATOM 689 C GLU A 46 -3.320 -0.959 -2.232 1.00 0.00 C ATOM 690 O GLU A 46 -3.938 -1.991 -2.488 1.00 0.00 O ATOM 691 CB GLU A 46 -1.606 -0.588 -0.447 1.00 0.00 C ATOM 692 CG GLU A 46 -2.594 -1.215 0.521 1.00 0.00 C ATOM 693 CD GLU A 46 -2.276 -2.667 0.820 1.00 0.00 C ATOM 694 OE1 GLU A 46 -1.670 -3.333 -0.045 1.00 0.00 O ATOM 695 OE2 GLU A 46 -2.634 -3.138 1.920 1.00 0.00 O ATOM 0 H GLU A 46 -0.395 0.470 -2.330 1.00 0.00 H new ATOM 0 HA GLU A 46 -1.472 -2.019 -2.046 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -0.594 -0.866 -0.151 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -1.674 0.497 -0.370 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -2.595 -0.648 1.452 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -3.599 -1.145 0.105 1.00 0.00 H new ATOM 702 N ALA A 47 -3.890 0.242 -2.221 1.00 0.00 N ATOM 703 CA ALA A 47 -5.306 0.418 -2.518 1.00 0.00 C ATOM 704 C ALA A 47 -5.697 -0.327 -3.789 1.00 0.00 C ATOM 705 O ALA A 47 -6.515 -1.247 -3.756 1.00 0.00 O ATOM 706 CB ALA A 47 -5.639 1.897 -2.647 1.00 0.00 C ATOM 0 H ALA A 47 -3.393 1.107 -2.010 1.00 0.00 H new ATOM 0 HA ALA A 47 -5.880 -0.001 -1.691 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -6.700 2.013 -2.869 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -5.406 2.405 -1.711 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -5.050 2.334 -3.453 1.00 0.00 H new ATOM 712 N LYS A 48 -5.109 0.076 -4.910 1.00 0.00 N ATOM 713 CA LYS A 48 -5.394 -0.554 -6.194 1.00 0.00 C ATOM 714 C LYS A 48 -5.056 -2.041 -6.158 1.00 0.00 C ATOM 715 O LYS A 48 -5.442 -2.796 -7.051 1.00 0.00 O ATOM 716 CB LYS A 48 -4.603 0.133 -7.310 1.00 0.00 C ATOM 717 CG LYS A 48 -3.264 -0.524 -7.599 1.00 0.00 C ATOM 718 CD LYS A 48 -2.240 0.487 -8.085 1.00 0.00 C ATOM 719 CE LYS A 48 -2.476 0.866 -9.539 1.00 0.00 C ATOM 720 NZ LYS A 48 -1.949 -0.167 -10.474 1.00 0.00 N ATOM 0 H LYS A 48 -4.431 0.837 -4.956 1.00 0.00 H new ATOM 0 HA LYS A 48 -6.460 -0.447 -6.394 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -5.202 0.134 -8.221 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -4.436 1.175 -7.037 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -2.895 -1.012 -6.697 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -3.394 -1.302 -8.352 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -2.286 1.381 -7.463 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -1.238 0.073 -7.974 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -3.544 1.000 -9.711 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -1.997 1.823 -9.747 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -2.129 0.128 -11.455 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -0.925 -0.277 -10.328 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -2.424 -1.074 -10.293 1.00 0.00 H new ATOM 734 N ARG A 49 -4.336 -2.454 -5.121 1.00 0.00 N ATOM 735 CA ARG A 49 -3.947 -3.851 -4.969 1.00 0.00 C ATOM 736 C ARG A 49 -4.968 -4.611 -4.128 1.00 0.00 C ATOM 737 O ARG A 49 -5.206 -5.800 -4.344 1.00 0.00 O ATOM 738 CB ARG A 49 -2.564 -3.950 -4.324 1.00 0.00 C ATOM 739 CG ARG A 49 -2.047 -5.375 -4.208 1.00 0.00 C ATOM 740 CD ARG A 49 -0.622 -5.409 -3.677 1.00 0.00 C ATOM 741 NE ARG A 49 0.068 -6.644 -4.039 1.00 0.00 N ATOM 742 CZ ARG A 49 0.548 -6.889 -5.254 1.00 0.00 C ATOM 743 NH1 ARG A 49 0.413 -5.988 -6.217 1.00 0.00 N ATOM 744 NH2 ARG A 49 1.164 -8.036 -5.506 1.00 0.00 N ATOM 0 H ARG A 49 -4.010 -1.842 -4.373 1.00 0.00 H new ATOM 0 HA ARG A 49 -3.911 -4.302 -5.961 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -1.857 -3.362 -4.909 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -2.603 -3.505 -3.330 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -2.697 -5.946 -3.545 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -2.084 -5.857 -5.185 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -0.068 -4.556 -4.070 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -0.637 -5.307 -2.592 1.00 0.00 H new ATOM 0 HE ARG A 49 0.188 -7.358 -3.320 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -0.060 -5.105 -6.026 1.00 0.00 H new ATOM 0 HH12 ARG A 49 0.782 -6.178 -7.149 1.00 0.00 H new ATOM 0 HH21 ARG A 49 1.270 -8.731 -4.767 1.00 0.00 H new ATOM 0 HH22 ARG A 49 1.532 -8.223 -6.439 1.00 0.00 H new ATOM 758 N LYS A 50 -5.570 -3.918 -3.167 1.00 0.00 N ATOM 759 CA LYS A 50 -6.566 -4.526 -2.293 1.00 0.00 C ATOM 760 C LYS A 50 -7.972 -4.331 -2.852 1.00 0.00 C ATOM 761 O LYS A 50 -8.914 -5.009 -2.442 1.00 0.00 O ATOM 762 CB LYS A 50 -6.476 -3.925 -0.888 1.00 0.00 C ATOM 763 CG LYS A 50 -6.650 -2.416 -0.860 1.00 0.00 C ATOM 764 CD LYS A 50 -6.602 -1.876 0.560 1.00 0.00 C ATOM 765 CE LYS A 50 -7.944 -2.028 1.259 1.00 0.00 C ATOM 766 NZ LYS A 50 -8.813 -0.836 1.057 1.00 0.00 N ATOM 0 H LYS A 50 -5.385 -2.934 -2.974 1.00 0.00 H new ATOM 0 HA LYS A 50 -6.361 -5.595 -2.238 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -7.238 -4.382 -0.257 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -5.509 -4.179 -0.454 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -5.866 -1.947 -1.455 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -7.602 -2.150 -1.320 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -5.834 -2.404 1.125 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -6.317 -0.824 0.541 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -8.452 -2.916 0.881 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -7.782 -2.183 2.326 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -9.718 -0.979 1.549 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -8.340 0.007 1.440 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -8.989 -0.703 0.041 1.00 0.00 H new