USER MOD reduce.3.24.130724 H: found=0, std=0, add=351, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 352 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 Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot 112:sc= 0.812 USER MOD Single : A 41 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 42 SER OG : rot -94:sc= 0.104 USER MOD Single : A 44 GLN :FLIP amide:sc= -0.169 F(o=-1.5,f=-0.17) USER MOD Single : A 49 THR OG1 : rot 36:sc= 0.557 USER MOD Single : A 53 ASN :FLIP amide:sc=-0.000678 F(o=-0.83,f=-0.00068) USER MOD Single : A 54 GLN : amide:sc= -0.0363 K(o=-0.036,f=-9.8!) USER MOD ----------------------------------------------------------------- ATOM 137 N PRO A 10 -8.199 7.019 4.147 1.00 0.00 N ATOM 138 CA PRO A 10 -6.880 7.311 4.645 1.00 0.00 C ATOM 139 C PRO A 10 -6.746 6.969 6.134 1.00 0.00 C ATOM 140 O PRO A 10 -7.537 7.411 6.968 1.00 0.00 O ATOM 141 CB PRO A 10 -6.694 8.806 4.393 1.00 0.00 C ATOM 142 CG PRO A 10 -7.766 9.188 3.420 1.00 0.00 C ATOM 143 CD PRO A 10 -8.873 8.215 3.616 1.00 0.00 C ATOM 0 HA PRO A 10 -6.116 6.713 4.148 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -6.785 9.374 5.319 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -5.704 9.015 3.987 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -8.108 10.207 3.599 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -7.393 9.152 2.396 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -9.621 8.595 4.312 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -9.388 8.001 2.680 1.00 0.00 H new ATOM 151 N GLY A 11 -5.761 6.161 6.433 1.00 0.00 N ATOM 152 CA GLY A 11 -5.532 5.706 7.769 1.00 0.00 C ATOM 153 C GLY A 11 -5.644 4.201 7.864 1.00 0.00 C ATOM 154 O GLY A 11 -5.140 3.595 8.825 1.00 0.00 O ATOM 0 H GLY A 11 -5.095 5.802 5.749 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -4.541 6.020 8.098 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -6.253 6.170 8.442 1.00 0.00 H new ATOM 158 N ASP A 12 -6.266 3.601 6.851 1.00 0.00 N ATOM 159 CA ASP A 12 -6.519 2.151 6.789 1.00 0.00 C ATOM 160 C ASP A 12 -5.215 1.350 6.742 1.00 0.00 C ATOM 161 O ASP A 12 -4.154 1.883 6.357 1.00 0.00 O ATOM 162 CB ASP A 12 -7.391 1.825 5.574 1.00 0.00 C ATOM 163 CG ASP A 12 -7.831 0.375 5.529 1.00 0.00 C ATOM 164 OD1 ASP A 12 -8.000 -0.229 6.616 1.00 0.00 O ATOM 165 OD2 ASP A 12 -8.008 -0.151 4.425 1.00 0.00 O ATOM 0 H ASP A 12 -6.615 4.108 6.038 1.00 0.00 H new ATOM 0 HA ASP A 12 -7.046 1.863 7.698 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -8.273 2.466 5.585 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -6.838 2.059 4.664 1.00 0.00 H new ATOM 170 N VAL A 13 -5.297 0.094 7.113 1.00 0.00 N ATOM 171 CA VAL A 13 -4.143 -0.779 7.221 1.00 0.00 C ATOM 172 C VAL A 13 -4.267 -1.914 6.217 1.00 0.00 C ATOM 173 O VAL A 13 -5.060 -2.843 6.400 1.00 0.00 O ATOM 174 CB VAL A 13 -4.000 -1.399 8.642 1.00 0.00 C ATOM 175 CG1 VAL A 13 -2.695 -2.180 8.775 1.00 0.00 C ATOM 176 CG2 VAL A 13 -4.107 -0.343 9.727 1.00 0.00 C ATOM 0 H VAL A 13 -6.178 -0.360 7.353 1.00 0.00 H new ATOM 0 HA VAL A 13 -3.262 -0.169 7.021 1.00 0.00 H new ATOM 0 HB VAL A 13 -4.828 -2.095 8.774 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -2.624 -2.601 9.778 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -2.677 -2.986 8.041 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -1.852 -1.512 8.601 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -4.002 -0.814 10.705 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -3.317 0.397 9.594 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -5.078 0.148 9.663 1.00 0.00 H new ATOM 186 N VAL A 14 -3.473 -1.861 5.192 1.00 0.00 N ATOM 187 CA VAL A 14 -3.533 -2.842 4.142 1.00 0.00 C ATOM 188 C VAL A 14 -2.154 -3.335 3.812 1.00 0.00 C ATOM 189 O VAL A 14 -1.168 -2.878 4.367 1.00 0.00 O ATOM 190 CB VAL A 14 -4.162 -2.266 2.833 1.00 0.00 C ATOM 191 CG1 VAL A 14 -5.616 -1.899 3.031 1.00 0.00 C ATOM 192 CG2 VAL A 14 -3.379 -1.052 2.330 1.00 0.00 C ATOM 0 H VAL A 14 -2.765 -1.140 5.056 1.00 0.00 H new ATOM 0 HA VAL A 14 -4.160 -3.654 4.510 1.00 0.00 H new ATOM 0 HB VAL A 14 -4.107 -3.052 2.080 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -6.021 -1.502 2.100 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -6.179 -2.786 3.322 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -5.698 -1.144 3.813 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -3.841 -0.674 1.418 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -3.388 -0.272 3.092 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -2.350 -1.344 2.121 1.00 0.00 H new ATOM 202 N LYS A 15 -2.099 -4.282 2.953 1.00 0.00 N ATOM 203 CA LYS A 15 -0.887 -4.728 2.375 1.00 0.00 C ATOM 204 C LYS A 15 -1.056 -4.676 0.908 1.00 0.00 C ATOM 205 O LYS A 15 -2.146 -4.976 0.388 1.00 0.00 O ATOM 206 CB LYS A 15 -0.531 -6.117 2.826 1.00 0.00 C ATOM 207 CG LYS A 15 -1.690 -7.061 2.834 1.00 0.00 C ATOM 208 CD LYS A 15 -1.230 -8.423 3.179 1.00 0.00 C ATOM 209 CE LYS A 15 -2.380 -9.369 3.296 1.00 0.00 C ATOM 210 NZ LYS A 15 -1.936 -10.689 3.774 1.00 0.00 N ATOM 0 H LYS A 15 -2.922 -4.785 2.621 1.00 0.00 H new ATOM 0 HA LYS A 15 -0.066 -4.086 2.693 1.00 0.00 H new ATOM 0 HB2 LYS A 15 0.245 -6.514 2.172 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -0.108 -6.067 3.829 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -2.437 -6.727 3.554 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -2.171 -7.068 1.856 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -0.538 -8.780 2.416 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -0.681 -8.396 4.120 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -3.122 -8.961 3.983 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -2.867 -9.475 2.327 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -2.755 -11.326 3.846 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -1.246 -11.086 3.105 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -1.493 -10.588 4.709 1.00 0.00 H new ATOM 224 N VAL A 16 -0.045 -4.258 0.243 1.00 0.00 N ATOM 225 CA VAL A 16 -0.096 -4.110 -1.168 1.00 0.00 C ATOM 226 C VAL A 16 1.105 -4.764 -1.776 1.00 0.00 C ATOM 227 O VAL A 16 2.222 -4.605 -1.286 1.00 0.00 O ATOM 228 CB VAL A 16 -0.138 -2.610 -1.589 1.00 0.00 C ATOM 229 CG1 VAL A 16 -0.207 -2.461 -3.097 1.00 0.00 C ATOM 230 CG2 VAL A 16 -1.305 -1.887 -0.937 1.00 0.00 C ATOM 0 H VAL A 16 0.850 -4.006 0.663 1.00 0.00 H new ATOM 0 HA VAL A 16 -1.010 -4.584 -1.526 1.00 0.00 H new ATOM 0 HB VAL A 16 0.788 -2.152 -1.242 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -0.235 -1.403 -3.357 1.00 0.00 H new ATOM 0 HG12 VAL A 16 0.671 -2.923 -3.549 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -1.107 -2.950 -3.470 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -1.307 -0.843 -1.250 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -2.240 -2.358 -1.240 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -1.206 -1.940 0.147 1.00 0.00 H new ATOM 240 N LEU A 17 0.890 -5.521 -2.798 1.00 0.00 N ATOM 241 CA LEU A 17 1.975 -6.093 -3.500 1.00 0.00 C ATOM 242 C LEU A 17 2.315 -5.154 -4.626 1.00 0.00 C ATOM 243 O LEU A 17 1.618 -5.102 -5.645 1.00 0.00 O ATOM 244 CB LEU A 17 1.682 -7.555 -3.958 1.00 0.00 C ATOM 245 CG LEU A 17 2.809 -8.334 -4.703 1.00 0.00 C ATOM 246 CD1 LEU A 17 2.527 -9.822 -4.647 1.00 0.00 C ATOM 247 CD2 LEU A 17 2.915 -7.927 -6.171 1.00 0.00 C ATOM 0 H LEU A 17 -0.033 -5.756 -3.163 1.00 0.00 H new ATOM 0 HA LEU A 17 2.844 -6.202 -2.851 1.00 0.00 H new ATOM 0 HB2 LEU A 17 1.407 -8.132 -3.075 1.00 0.00 H new ATOM 0 HB3 LEU A 17 0.808 -7.531 -4.609 1.00 0.00 H new ATOM 0 HG LEU A 17 3.747 -8.093 -4.204 1.00 0.00 H new ATOM 0 HD11 LEU A 17 3.317 -10.362 -5.169 1.00 0.00 H new ATOM 0 HD12 LEU A 17 2.491 -10.147 -3.607 1.00 0.00 H new ATOM 0 HD13 LEU A 17 1.569 -10.029 -5.125 1.00 0.00 H new ATOM 0 HD21 LEU A 17 3.713 -8.495 -6.649 1.00 0.00 H new ATOM 0 HD22 LEU A 17 1.971 -8.133 -6.675 1.00 0.00 H new ATOM 0 HD23 LEU A 17 3.138 -6.862 -6.238 1.00 0.00 H new ATOM 259 N GLU A 18 3.308 -4.334 -4.379 1.00 0.00 N ATOM 260 CA GLU A 18 3.762 -3.363 -5.351 1.00 0.00 C ATOM 261 C GLU A 18 4.379 -4.070 -6.538 1.00 0.00 C ATOM 262 O GLU A 18 3.844 -4.084 -7.645 1.00 0.00 O ATOM 263 CB GLU A 18 4.835 -2.452 -4.747 1.00 0.00 C ATOM 264 CG GLU A 18 5.372 -1.443 -5.748 1.00 0.00 C ATOM 265 CD GLU A 18 6.635 -0.782 -5.311 1.00 0.00 C ATOM 266 OE1 GLU A 18 6.594 0.134 -4.478 1.00 0.00 O ATOM 267 OE2 GLU A 18 7.708 -1.162 -5.829 1.00 0.00 O ATOM 0 H GLU A 18 3.825 -4.319 -3.500 1.00 0.00 H new ATOM 0 HA GLU A 18 2.899 -2.772 -5.657 1.00 0.00 H new ATOM 0 HB2 GLU A 18 4.417 -1.923 -3.891 1.00 0.00 H new ATOM 0 HB3 GLU A 18 5.658 -3.062 -4.374 1.00 0.00 H new ATOM 0 HG2 GLU A 18 5.545 -1.945 -6.700 1.00 0.00 H new ATOM 0 HG3 GLU A 18 4.614 -0.679 -5.924 1.00 0.00 H new ATOM 274 N SER A 19 5.474 -4.703 -6.256 1.00 0.00 N ATOM 275 CA SER A 19 6.288 -5.309 -7.225 1.00 0.00 C ATOM 276 C SER A 19 6.517 -6.758 -6.838 1.00 0.00 C ATOM 277 O SER A 19 6.598 -7.081 -5.644 1.00 0.00 O ATOM 278 CB SER A 19 7.606 -4.520 -7.297 1.00 0.00 C ATOM 279 OG SER A 19 7.398 -3.212 -7.797 1.00 0.00 O ATOM 0 H SER A 19 5.826 -4.808 -5.304 1.00 0.00 H new ATOM 0 HA SER A 19 5.820 -5.298 -8.209 1.00 0.00 H new ATOM 0 HB2 SER A 19 8.054 -4.465 -6.305 1.00 0.00 H new ATOM 0 HB3 SER A 19 8.313 -5.048 -7.937 1.00 0.00 H new ATOM 0 HG SER A 19 7.564 -2.559 -7.085 1.00 0.00 H new ATOM 285 N ALA A 20 6.622 -7.627 -7.833 1.00 0.00 N ATOM 286 CA ALA A 20 6.795 -9.070 -7.613 1.00 0.00 C ATOM 287 C ALA A 20 8.113 -9.393 -6.909 1.00 0.00 C ATOM 288 O ALA A 20 8.249 -10.425 -6.292 1.00 0.00 O ATOM 289 CB ALA A 20 6.698 -9.819 -8.934 1.00 0.00 C ATOM 0 H ALA A 20 6.591 -7.360 -8.817 1.00 0.00 H new ATOM 0 HA ALA A 20 5.991 -9.399 -6.955 1.00 0.00 H new ATOM 0 HB1 ALA A 20 6.828 -10.887 -8.757 1.00 0.00 H new ATOM 0 HB2 ALA A 20 5.720 -9.642 -9.382 1.00 0.00 H new ATOM 0 HB3 ALA A 20 7.476 -9.466 -9.610 1.00 0.00 H new ATOM 295 N ALA A 21 9.064 -8.479 -6.993 1.00 0.00 N ATOM 296 CA ALA A 21 10.364 -8.664 -6.364 1.00 0.00 C ATOM 297 C ALA A 21 10.360 -8.137 -4.926 1.00 0.00 C ATOM 298 O ALA A 21 11.383 -8.121 -4.263 1.00 0.00 O ATOM 299 CB ALA A 21 11.444 -7.969 -7.185 1.00 0.00 C ATOM 0 H ALA A 21 8.961 -7.596 -7.493 1.00 0.00 H new ATOM 0 HA ALA A 21 10.579 -9.732 -6.327 1.00 0.00 H new ATOM 0 HB1 ALA A 21 12.413 -8.113 -6.707 1.00 0.00 H new ATOM 0 HB2 ALA A 21 11.468 -8.394 -8.189 1.00 0.00 H new ATOM 0 HB3 ALA A 21 11.224 -6.903 -7.247 1.00 0.00 H new ATOM 305 N LEU A 22 9.202 -7.698 -4.468 1.00 0.00 N ATOM 306 CA LEU A 22 9.058 -7.181 -3.115 1.00 0.00 C ATOM 307 C LEU A 22 7.980 -7.954 -2.382 1.00 0.00 C ATOM 308 O LEU A 22 8.159 -8.365 -1.247 1.00 0.00 O ATOM 309 CB LEU A 22 8.707 -5.683 -3.123 1.00 0.00 C ATOM 310 CG LEU A 22 9.740 -4.733 -3.746 1.00 0.00 C ATOM 311 CD1 LEU A 22 9.230 -3.305 -3.707 1.00 0.00 C ATOM 312 CD2 LEU A 22 11.079 -4.832 -3.023 1.00 0.00 C ATOM 0 H LEU A 22 8.341 -7.688 -5.015 1.00 0.00 H new ATOM 0 HA LEU A 22 10.012 -7.304 -2.603 1.00 0.00 H new ATOM 0 HB2 LEU A 22 7.765 -5.558 -3.657 1.00 0.00 H new ATOM 0 HB3 LEU A 22 8.534 -5.369 -2.094 1.00 0.00 H new ATOM 0 HG LEU A 22 9.890 -5.029 -4.784 1.00 0.00 H new ATOM 0 HD11 LEU A 22 9.972 -2.641 -4.152 1.00 0.00 H new ATOM 0 HD12 LEU A 22 8.298 -3.236 -4.268 1.00 0.00 H new ATOM 0 HD13 LEU A 22 9.053 -3.010 -2.673 1.00 0.00 H new ATOM 0 HD21 LEU A 22 11.793 -4.149 -3.484 1.00 0.00 H new ATOM 0 HD22 LEU A 22 10.947 -4.565 -1.974 1.00 0.00 H new ATOM 0 HD23 LEU A 22 11.456 -5.852 -3.093 1.00 0.00 H new ATOM 324 N GLY A 23 6.858 -8.144 -3.043 1.00 0.00 N ATOM 325 CA GLY A 23 5.779 -8.866 -2.445 1.00 0.00 C ATOM 326 C GLY A 23 4.813 -7.938 -1.761 1.00 0.00 C ATOM 327 O GLY A 23 4.735 -6.749 -2.105 1.00 0.00 O ATOM 0 H GLY A 23 6.679 -7.807 -3.989 1.00 0.00 H new ATOM 0 HA2 GLY A 23 5.255 -9.441 -3.209 1.00 0.00 H new ATOM 0 HA3 GLY A 23 6.173 -9.581 -1.723 1.00 0.00 H new ATOM 331 N TRP A 24 4.066 -8.476 -0.835 1.00 0.00 N ATOM 332 CA TRP A 24 3.103 -7.725 -0.063 1.00 0.00 C ATOM 333 C TRP A 24 3.792 -6.942 1.036 1.00 0.00 C ATOM 334 O TRP A 24 4.329 -7.526 1.977 1.00 0.00 O ATOM 335 CB TRP A 24 2.061 -8.663 0.564 1.00 0.00 C ATOM 336 CG TRP A 24 1.248 -9.417 -0.434 1.00 0.00 C ATOM 337 CD1 TRP A 24 1.513 -10.652 -0.956 1.00 0.00 C ATOM 338 CD2 TRP A 24 0.039 -8.977 -1.033 1.00 0.00 C ATOM 339 NE1 TRP A 24 0.532 -11.000 -1.851 1.00 0.00 N ATOM 340 CE2 TRP A 24 -0.383 -9.985 -1.920 1.00 0.00 C ATOM 341 CE3 TRP A 24 -0.728 -7.824 -0.908 1.00 0.00 C ATOM 342 CZ2 TRP A 24 -1.541 -9.869 -2.680 1.00 0.00 C ATOM 343 CZ3 TRP A 24 -1.867 -7.712 -1.661 1.00 0.00 C ATOM 344 CH2 TRP A 24 -2.266 -8.726 -2.538 1.00 0.00 C ATOM 0 H TRP A 24 4.107 -9.465 -0.589 1.00 0.00 H new ATOM 0 HA TRP A 24 2.603 -7.032 -0.740 1.00 0.00 H new ATOM 0 HB2 TRP A 24 2.571 -9.374 1.214 1.00 0.00 H new ATOM 0 HB3 TRP A 24 1.392 -8.077 1.195 1.00 0.00 H new ATOM 0 HD1 TRP A 24 2.367 -11.263 -0.702 1.00 0.00 H new ATOM 0 HE1 TRP A 24 0.492 -11.872 -2.378 1.00 0.00 H new ATOM 0 HE3 TRP A 24 -0.433 -7.035 -0.233 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 -1.852 -10.653 -3.355 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 -2.471 -6.820 -1.576 1.00 0.00 H new ATOM 0 HH2 TRP A 24 -3.170 -8.599 -3.115 1.00 0.00 H new ATOM 355 N VAL A 25 3.776 -5.651 0.907 1.00 0.00 N ATOM 356 CA VAL A 25 4.325 -4.770 1.905 1.00 0.00 C ATOM 357 C VAL A 25 3.158 -4.163 2.666 1.00 0.00 C ATOM 358 O VAL A 25 2.065 -3.997 2.091 1.00 0.00 O ATOM 359 CB VAL A 25 5.248 -3.680 1.283 1.00 0.00 C ATOM 360 CG1 VAL A 25 6.510 -4.317 0.714 1.00 0.00 C ATOM 361 CG2 VAL A 25 4.527 -2.904 0.187 1.00 0.00 C ATOM 0 H VAL A 25 3.379 -5.170 0.100 1.00 0.00 H new ATOM 0 HA VAL A 25 4.966 -5.331 2.586 1.00 0.00 H new ATOM 0 HB VAL A 25 5.520 -2.984 2.076 1.00 0.00 H new ATOM 0 HG11 VAL A 25 7.145 -3.543 0.283 1.00 0.00 H new ATOM 0 HG12 VAL A 25 7.051 -4.828 1.511 1.00 0.00 H new ATOM 0 HG13 VAL A 25 6.238 -5.036 -0.059 1.00 0.00 H new ATOM 0 HG21 VAL A 25 5.198 -2.151 -0.227 1.00 0.00 H new ATOM 0 HG22 VAL A 25 4.220 -3.590 -0.603 1.00 0.00 H new ATOM 0 HG23 VAL A 25 3.647 -2.415 0.606 1.00 0.00 H new ATOM 371 N ARG A 26 3.342 -3.855 3.920 1.00 0.00 N ATOM 372 CA ARG A 26 2.228 -3.446 4.745 1.00 0.00 C ATOM 373 C ARG A 26 2.173 -1.946 4.830 1.00 0.00 C ATOM 374 O ARG A 26 3.112 -1.297 5.270 1.00 0.00 O ATOM 375 CB ARG A 26 2.336 -4.108 6.100 1.00 0.00 C ATOM 376 CG ARG A 26 1.137 -3.949 7.014 1.00 0.00 C ATOM 377 CD ARG A 26 1.288 -4.850 8.240 1.00 0.00 C ATOM 378 NE ARG A 26 1.243 -6.301 7.896 1.00 0.00 N ATOM 379 CZ ARG A 26 2.309 -7.127 7.768 1.00 0.00 C ATOM 380 NH1 ARG A 26 3.560 -6.638 7.788 1.00 0.00 N ATOM 381 NH2 ARG A 26 2.110 -8.421 7.576 1.00 0.00 N ATOM 0 H ARG A 26 4.244 -3.877 4.395 1.00 0.00 H new ATOM 0 HA ARG A 26 1.287 -3.769 4.299 1.00 0.00 H new ATOM 0 HB2 ARG A 26 2.514 -5.173 5.949 1.00 0.00 H new ATOM 0 HB3 ARG A 26 3.212 -3.707 6.610 1.00 0.00 H new ATOM 0 HG2 ARG A 26 1.044 -2.909 7.327 1.00 0.00 H new ATOM 0 HG3 ARG A 26 0.224 -4.203 6.476 1.00 0.00 H new ATOM 0 HD2 ARG A 26 2.233 -4.627 8.736 1.00 0.00 H new ATOM 0 HD3 ARG A 26 0.494 -4.625 8.952 1.00 0.00 H new ATOM 0 HE ARG A 26 0.321 -6.710 7.743 1.00 0.00 H new ATOM 0 HH11 ARG A 26 3.714 -5.636 7.900 1.00 0.00 H new ATOM 0 HH12 ARG A 26 4.356 -7.269 7.691 1.00 0.00 H new ATOM 0 HH21 ARG A 26 1.160 -8.789 7.525 1.00 0.00 H new ATOM 0 HH22 ARG A 26 2.907 -9.051 7.478 1.00 0.00 H new ATOM 395 N ALA A 27 1.056 -1.407 4.459 1.00 0.00 N ATOM 396 CA ALA A 27 0.945 -0.005 4.263 1.00 0.00 C ATOM 397 C ALA A 27 -0.300 0.592 4.866 1.00 0.00 C ATOM 398 O ALA A 27 -1.215 -0.107 5.310 1.00 0.00 O ATOM 399 CB ALA A 27 0.986 0.282 2.775 1.00 0.00 C ATOM 0 H ALA A 27 0.198 -1.930 4.284 1.00 0.00 H new ATOM 0 HA ALA A 27 1.784 0.462 4.779 1.00 0.00 H new ATOM 0 HB1 ALA A 27 0.902 1.356 2.609 1.00 0.00 H new ATOM 0 HB2 ALA A 27 1.929 -0.076 2.361 1.00 0.00 H new ATOM 0 HB3 ALA A 27 0.157 -0.227 2.283 1.00 0.00 H new ATOM 405 N ARG A 28 -0.304 1.892 4.887 1.00 0.00 N ATOM 406 CA ARG A 28 -1.419 2.678 5.315 1.00 0.00 C ATOM 407 C ARG A 28 -1.943 3.399 4.119 1.00 0.00 C ATOM 408 O ARG A 28 -1.154 3.952 3.347 1.00 0.00 O ATOM 409 CB ARG A 28 -0.981 3.730 6.343 1.00 0.00 C ATOM 410 CG ARG A 28 -0.565 3.203 7.701 1.00 0.00 C ATOM 411 CD ARG A 28 -1.753 2.662 8.478 1.00 0.00 C ATOM 412 NE ARG A 28 -1.379 2.317 9.861 1.00 0.00 N ATOM 413 CZ ARG A 28 -2.193 2.408 10.932 1.00 0.00 C ATOM 414 NH1 ARG A 28 -3.467 2.795 10.789 1.00 0.00 N ATOM 415 NH2 ARG A 28 -1.729 2.100 12.149 1.00 0.00 N ATOM 0 H ARG A 28 0.498 2.452 4.596 1.00 0.00 H new ATOM 0 HA ARG A 28 -2.168 2.028 5.768 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -0.147 4.293 5.924 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -1.801 4.433 6.485 1.00 0.00 H new ATOM 0 HG2 ARG A 28 0.177 2.415 7.574 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -0.089 4.001 8.271 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -2.551 3.405 8.490 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -2.147 1.779 7.975 1.00 0.00 H new ATOM 0 HE ARG A 28 -0.429 1.983 10.021 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -3.830 3.024 9.864 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -4.075 2.861 11.606 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -0.762 1.797 12.265 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -2.343 2.168 12.961 1.00 0.00 H new ATOM 429 N VAL A 29 -3.231 3.372 3.923 1.00 0.00 N ATOM 430 CA VAL A 29 -3.836 4.168 2.875 1.00 0.00 C ATOM 431 C VAL A 29 -3.666 5.596 3.287 1.00 0.00 C ATOM 432 O VAL A 29 -4.161 6.001 4.316 1.00 0.00 O ATOM 433 CB VAL A 29 -5.336 3.840 2.695 1.00 0.00 C ATOM 434 CG1 VAL A 29 -5.953 4.696 1.591 1.00 0.00 C ATOM 435 CG2 VAL A 29 -5.525 2.361 2.383 1.00 0.00 C ATOM 0 H VAL A 29 -3.886 2.812 4.469 1.00 0.00 H new ATOM 0 HA VAL A 29 -3.360 3.959 1.917 1.00 0.00 H new ATOM 0 HB VAL A 29 -5.846 4.069 3.631 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -7.009 4.446 1.484 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -5.854 5.750 1.850 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -5.437 4.503 0.650 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -6.587 2.148 2.259 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -4.996 2.113 1.463 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -5.128 1.763 3.203 1.00 0.00 H new ATOM 445 N ILE A 30 -2.895 6.321 2.542 1.00 0.00 N ATOM 446 CA ILE A 30 -2.617 7.686 2.895 1.00 0.00 C ATOM 447 C ILE A 30 -3.639 8.572 2.352 1.00 0.00 C ATOM 448 O ILE A 30 -4.085 9.494 3.031 1.00 0.00 O ATOM 449 CB ILE A 30 -1.185 8.136 2.478 1.00 0.00 C ATOM 450 CG1 ILE A 30 -0.139 7.308 3.220 1.00 0.00 C ATOM 451 CG2 ILE A 30 -0.949 9.634 2.715 1.00 0.00 C ATOM 452 CD1 ILE A 30 -0.213 7.403 4.740 1.00 0.00 C ATOM 0 H ILE A 30 -2.445 5.997 1.686 1.00 0.00 H new ATOM 0 HA ILE A 30 -2.647 7.751 3.983 1.00 0.00 H new ATOM 0 HB ILE A 30 -1.090 7.965 1.406 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -0.249 6.263 2.929 1.00 0.00 H new ATOM 0 HG13 ILE A 30 0.852 7.626 2.897 1.00 0.00 H new ATOM 0 HG21 ILE A 30 0.064 9.896 2.408 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -1.666 10.212 2.132 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -1.077 9.859 3.774 1.00 0.00 H new ATOM 0 HD11 ILE A 30 0.567 6.783 5.182 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -0.070 8.439 5.047 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -1.189 7.055 5.079 1.00 0.00 H new ATOM 464 N ARG A 31 -4.050 8.308 1.148 1.00 0.00 N ATOM 465 CA ARG A 31 -4.940 9.114 0.557 1.00 0.00 C ATOM 466 C ARG A 31 -5.516 8.463 -0.640 1.00 0.00 C ATOM 467 O ARG A 31 -4.930 7.543 -1.235 1.00 0.00 O ATOM 468 CB ARG A 31 -4.192 10.317 0.204 1.00 0.00 C ATOM 469 CG ARG A 31 -3.857 10.522 -1.249 1.00 0.00 C ATOM 470 CD ARG A 31 -3.012 11.738 -1.464 1.00 0.00 C ATOM 471 NE ARG A 31 -1.644 11.556 -0.895 1.00 0.00 N ATOM 472 CZ ARG A 31 -0.845 12.533 -0.416 1.00 0.00 C ATOM 473 NH1 ARG A 31 -1.280 13.802 -0.359 1.00 0.00 N ATOM 474 NH2 ARG A 31 0.375 12.231 0.021 1.00 0.00 N ATOM 0 H ARG A 31 -3.745 7.511 0.589 1.00 0.00 H new ATOM 0 HA ARG A 31 -5.782 9.347 1.208 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -4.764 11.181 0.543 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -3.259 10.311 0.767 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -3.332 9.645 -1.627 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -4.778 10.615 -1.824 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -2.939 11.949 -2.531 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -3.489 12.601 -1.000 1.00 0.00 H new ATOM 0 HE ARG A 31 -1.279 10.604 -0.865 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -2.220 14.034 -0.679 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -0.670 14.534 0.004 1.00 0.00 H new ATOM 0 HH21 ARG A 31 0.702 11.265 -0.007 1.00 0.00 H new ATOM 0 HH22 ARG A 31 0.983 12.965 0.384 1.00 0.00 H new ATOM 575 N VAL A 38 -4.389 5.831 -6.347 1.00 0.00 N ATOM 576 CA VAL A 38 -4.549 5.630 -4.918 1.00 0.00 C ATOM 577 C VAL A 38 -3.226 5.233 -4.326 1.00 0.00 C ATOM 578 O VAL A 38 -2.477 4.455 -4.937 1.00 0.00 O ATOM 579 CB VAL A 38 -5.657 4.596 -4.567 1.00 0.00 C ATOM 580 CG1 VAL A 38 -7.022 5.110 -4.988 1.00 0.00 C ATOM 581 CG2 VAL A 38 -5.392 3.243 -5.211 1.00 0.00 C ATOM 0 HA VAL A 38 -4.881 6.573 -4.483 1.00 0.00 H new ATOM 0 HB VAL A 38 -5.642 4.463 -3.485 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -7.783 4.372 -4.734 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -7.235 6.044 -4.469 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -7.030 5.283 -6.064 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -6.188 2.549 -4.941 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -5.361 3.356 -6.295 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -4.437 2.853 -4.859 1.00 0.00 H new ATOM 591 N VAL A 39 -2.898 5.808 -3.204 1.00 0.00 N ATOM 592 CA VAL A 39 -1.611 5.620 -2.639 1.00 0.00 C ATOM 593 C VAL A 39 -1.645 5.142 -1.226 1.00 0.00 C ATOM 594 O VAL A 39 -2.510 5.531 -0.411 1.00 0.00 O ATOM 595 CB VAL A 39 -0.764 6.889 -2.709 1.00 0.00 C ATOM 596 CG1 VAL A 39 -0.312 7.180 -4.130 1.00 0.00 C ATOM 597 CG2 VAL A 39 -1.529 8.064 -2.136 1.00 0.00 C ATOM 0 H VAL A 39 -3.517 6.414 -2.666 1.00 0.00 H new ATOM 0 HA VAL A 39 -1.155 4.840 -3.249 1.00 0.00 H new ATOM 0 HB VAL A 39 0.131 6.729 -2.108 1.00 0.00 H new ATOM 0 HG11 VAL A 39 0.288 8.090 -4.142 1.00 0.00 H new ATOM 0 HG12 VAL A 39 0.285 6.346 -4.500 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -1.185 7.313 -4.769 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -0.913 8.962 -2.192 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -2.445 8.216 -2.708 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -1.781 7.862 -1.095 1.00 0.00 H new ATOM 607 N VAL A 40 -0.700 4.327 -0.943 1.00 0.00 N ATOM 608 CA VAL A 40 -0.491 3.783 0.341 1.00 0.00 C ATOM 609 C VAL A 40 0.969 3.992 0.685 1.00 0.00 C ATOM 610 O VAL A 40 1.836 3.916 -0.192 1.00 0.00 O ATOM 611 CB VAL A 40 -0.828 2.252 0.387 1.00 0.00 C ATOM 612 CG1 VAL A 40 -2.305 1.998 0.114 1.00 0.00 C ATOM 613 CG2 VAL A 40 0.025 1.467 -0.608 1.00 0.00 C ATOM 0 H VAL A 40 -0.021 4.007 -1.633 1.00 0.00 H new ATOM 0 HA VAL A 40 -1.148 4.278 1.056 1.00 0.00 H new ATOM 0 HB VAL A 40 -0.598 1.906 1.395 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -2.503 0.927 0.154 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -2.907 2.507 0.867 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -2.563 2.379 -0.874 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -0.232 0.409 -0.552 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -0.163 1.833 -1.617 1.00 0.00 H new ATOM 0 HG23 VAL A 40 1.080 1.597 -0.365 1.00 0.00 H new ATOM 623 N GLN A 41 1.235 4.309 1.899 1.00 0.00 N ATOM 624 CA GLN A 41 2.583 4.448 2.348 1.00 0.00 C ATOM 625 C GLN A 41 2.894 3.268 3.182 1.00 0.00 C ATOM 626 O GLN A 41 2.227 3.011 4.194 1.00 0.00 O ATOM 627 CB GLN A 41 2.798 5.751 3.089 1.00 0.00 C ATOM 628 CG GLN A 41 4.170 5.926 3.702 1.00 0.00 C ATOM 629 CD GLN A 41 4.323 7.263 4.390 1.00 0.00 C ATOM 630 OE1 GLN A 41 4.021 7.406 5.559 1.00 0.00 O ATOM 631 NE2 GLN A 41 4.818 8.241 3.675 1.00 0.00 N ATOM 0 H GLN A 41 0.529 4.481 2.615 1.00 0.00 H new ATOM 0 HA GLN A 41 3.264 4.489 1.498 1.00 0.00 H new ATOM 0 HB2 GLN A 41 2.618 6.576 2.400 1.00 0.00 H new ATOM 0 HB3 GLN A 41 2.052 5.828 3.880 1.00 0.00 H new ATOM 0 HG2 GLN A 41 4.349 5.127 4.421 1.00 0.00 H new ATOM 0 HG3 GLN A 41 4.928 5.831 2.925 1.00 0.00 H new ATOM 0 HE21 GLN A 41 5.060 8.085 2.697 1.00 0.00 H new ATOM 0 HE22 GLN A 41 4.961 9.159 4.096 1.00 0.00 H new ATOM 640 N SER A 42 3.833 2.516 2.718 1.00 0.00 N ATOM 641 CA SER A 42 4.191 1.291 3.335 1.00 0.00 C ATOM 642 C SER A 42 5.086 1.523 4.524 1.00 0.00 C ATOM 643 O SER A 42 5.526 2.646 4.784 1.00 0.00 O ATOM 644 CB SER A 42 4.859 0.374 2.295 1.00 0.00 C ATOM 645 OG SER A 42 4.939 -0.963 2.742 1.00 0.00 O ATOM 0 H SER A 42 4.380 2.741 1.887 1.00 0.00 H new ATOM 0 HA SER A 42 3.291 0.801 3.708 1.00 0.00 H new ATOM 0 HB2 SER A 42 4.295 0.411 1.363 1.00 0.00 H new ATOM 0 HB3 SER A 42 5.861 0.744 2.076 1.00 0.00 H new ATOM 0 HG SER A 42 5.813 -1.117 3.158 1.00 0.00 H new ATOM 651 N ASP A 43 5.315 0.453 5.223 1.00 0.00 N ATOM 652 CA ASP A 43 6.234 0.318 6.349 1.00 0.00 C ATOM 653 C ASP A 43 7.597 0.990 6.084 1.00 0.00 C ATOM 654 O ASP A 43 8.186 1.601 6.969 1.00 0.00 O ATOM 655 CB ASP A 43 6.421 -1.193 6.656 1.00 0.00 C ATOM 656 CG ASP A 43 6.434 -2.078 5.385 1.00 0.00 C ATOM 657 OD1 ASP A 43 5.791 -3.167 5.403 1.00 0.00 O ATOM 658 OD2 ASP A 43 6.986 -1.635 4.326 1.00 0.00 O ATOM 0 H ASP A 43 4.836 -0.424 5.018 1.00 0.00 H new ATOM 0 HA ASP A 43 5.802 0.831 7.209 1.00 0.00 H new ATOM 0 HB2 ASP A 43 7.356 -1.334 7.198 1.00 0.00 H new ATOM 0 HB3 ASP A 43 5.618 -1.525 7.314 1.00 0.00 H new ATOM 663 N GLN A 44 8.056 0.893 4.857 1.00 0.00 N ATOM 664 CA GLN A 44 9.289 1.486 4.410 1.00 0.00 C ATOM 665 C GLN A 44 9.191 2.991 4.173 1.00 0.00 C ATOM 666 O GLN A 44 10.153 3.602 3.719 1.00 0.00 O ATOM 667 CB GLN A 44 9.764 0.799 3.131 1.00 0.00 C ATOM 668 CG GLN A 44 10.457 -0.534 3.355 1.00 0.00 C ATOM 669 CD GLN A 44 11.733 -0.383 4.177 1.00 0.00 C ATOM 670 OE1 GLN A 44 12.341 0.787 4.119 1.00 0.00 O flip ATOM 671 NE2 GLN A 44 12.148 -1.287 4.879 1.00 0.00 N flip ATOM 0 H GLN A 44 7.564 0.383 4.123 1.00 0.00 H new ATOM 0 HA GLN A 44 10.009 1.340 5.215 1.00 0.00 H new ATOM 0 HB2 GLN A 44 8.906 0.643 2.477 1.00 0.00 H new ATOM 0 HB3 GLN A 44 10.448 1.467 2.607 1.00 0.00 H new ATOM 0 HG2 GLN A 44 9.776 -1.216 3.865 1.00 0.00 H new ATOM 0 HG3 GLN A 44 10.697 -0.984 2.392 1.00 0.00 H new ATOM 0 HE21 GLN A 44 11.657 -2.181 4.903 1.00 0.00 H new ATOM 0 HE22 GLN A 44 12.987 -1.151 5.443 1.00 0.00 H new ATOM 680 N GLY A 45 8.029 3.572 4.415 1.00 0.00 N ATOM 681 CA GLY A 45 7.851 5.004 4.232 1.00 0.00 C ATOM 682 C GLY A 45 7.553 5.364 2.784 1.00 0.00 C ATOM 683 O GLY A 45 7.294 6.514 2.437 1.00 0.00 O ATOM 0 H GLY A 45 7.197 3.078 4.737 1.00 0.00 H new ATOM 0 HA2 GLY A 45 7.036 5.351 4.866 1.00 0.00 H new ATOM 0 HA3 GLY A 45 8.752 5.525 4.557 1.00 0.00 H new ATOM 687 N ARG A 46 7.585 4.364 1.963 1.00 0.00 N ATOM 688 CA ARG A 46 7.370 4.477 0.540 1.00 0.00 C ATOM 689 C ARG A 46 5.871 4.623 0.215 1.00 0.00 C ATOM 690 O ARG A 46 5.104 3.673 0.409 1.00 0.00 O ATOM 691 CB ARG A 46 7.982 3.212 -0.094 1.00 0.00 C ATOM 692 CG ARG A 46 7.882 3.036 -1.605 1.00 0.00 C ATOM 693 CD ARG A 46 8.698 1.802 -1.994 1.00 0.00 C ATOM 694 NE ARG A 46 8.606 1.415 -3.404 1.00 0.00 N ATOM 695 CZ ARG A 46 9.616 1.422 -4.282 1.00 0.00 C ATOM 696 NH1 ARG A 46 10.730 2.133 -4.035 1.00 0.00 N ATOM 697 NH2 ARG A 46 9.504 0.744 -5.415 1.00 0.00 N ATOM 0 H ARG A 46 7.768 3.408 2.267 1.00 0.00 H new ATOM 0 HA ARG A 46 7.845 5.371 0.136 1.00 0.00 H new ATOM 0 HB2 ARG A 46 9.038 3.184 0.174 1.00 0.00 H new ATOM 0 HB3 ARG A 46 7.512 2.346 0.373 1.00 0.00 H new ATOM 0 HG2 ARG A 46 6.841 2.915 -1.906 1.00 0.00 H new ATOM 0 HG3 ARG A 46 8.261 3.920 -2.117 1.00 0.00 H new ATOM 0 HD2 ARG A 46 9.745 1.986 -1.752 1.00 0.00 H new ATOM 0 HD3 ARG A 46 8.372 0.962 -1.381 1.00 0.00 H new ATOM 0 HE ARG A 46 7.693 1.114 -3.746 1.00 0.00 H new ATOM 0 HH11 ARG A 46 10.810 2.673 -3.173 1.00 0.00 H new ATOM 0 HH12 ARG A 46 11.495 2.133 -4.710 1.00 0.00 H new ATOM 0 HH21 ARG A 46 8.651 0.221 -5.614 1.00 0.00 H new ATOM 0 HH22 ARG A 46 10.270 0.746 -6.088 1.00 0.00 H new ATOM 711 N GLU A 47 5.457 5.836 -0.193 1.00 0.00 N ATOM 712 CA GLU A 47 4.087 6.063 -0.663 1.00 0.00 C ATOM 713 C GLU A 47 4.046 5.696 -2.137 1.00 0.00 C ATOM 714 O GLU A 47 4.722 6.330 -2.955 1.00 0.00 O ATOM 715 CB GLU A 47 3.619 7.548 -0.521 1.00 0.00 C ATOM 716 CG GLU A 47 2.142 7.728 -0.952 1.00 0.00 C ATOM 717 CD GLU A 47 1.631 9.173 -1.075 1.00 0.00 C ATOM 718 OE1 GLU A 47 1.386 9.646 -2.232 1.00 0.00 O ATOM 719 OE2 GLU A 47 1.377 9.828 -0.056 1.00 0.00 O ATOM 0 H GLU A 47 6.050 6.666 -0.205 1.00 0.00 H new ATOM 0 HA GLU A 47 3.420 5.456 -0.050 1.00 0.00 H new ATOM 0 HB2 GLU A 47 3.738 7.869 0.514 1.00 0.00 H new ATOM 0 HB3 GLU A 47 4.256 8.190 -1.129 1.00 0.00 H new ATOM 0 HG2 GLU A 47 2.006 7.236 -1.915 1.00 0.00 H new ATOM 0 HG3 GLU A 47 1.511 7.204 -0.234 1.00 0.00 H new ATOM 726 N PHE A 48 3.312 4.687 -2.480 1.00 0.00 N ATOM 727 CA PHE A 48 3.216 4.292 -3.857 1.00 0.00 C ATOM 728 C PHE A 48 1.773 4.096 -4.249 1.00 0.00 C ATOM 729 O PHE A 48 0.892 4.037 -3.390 1.00 0.00 O ATOM 730 CB PHE A 48 4.078 3.054 -4.175 1.00 0.00 C ATOM 731 CG PHE A 48 3.696 1.797 -3.452 1.00 0.00 C ATOM 732 CD1 PHE A 48 4.236 1.498 -2.213 1.00 0.00 C ATOM 733 CD2 PHE A 48 2.816 0.901 -4.026 1.00 0.00 C ATOM 734 CE1 PHE A 48 3.903 0.332 -1.568 1.00 0.00 C ATOM 735 CE2 PHE A 48 2.478 -0.259 -3.384 1.00 0.00 C ATOM 736 CZ PHE A 48 3.022 -0.548 -2.154 1.00 0.00 C ATOM 0 H PHE A 48 2.769 4.119 -1.830 1.00 0.00 H new ATOM 0 HA PHE A 48 3.623 5.101 -4.463 1.00 0.00 H new ATOM 0 HB2 PHE A 48 4.029 2.865 -5.247 1.00 0.00 H new ATOM 0 HB3 PHE A 48 5.117 3.286 -3.940 1.00 0.00 H new ATOM 0 HD1 PHE A 48 4.925 2.188 -1.749 1.00 0.00 H new ATOM 0 HD2 PHE A 48 2.389 1.119 -4.994 1.00 0.00 H new ATOM 0 HE1 PHE A 48 4.332 0.106 -0.603 1.00 0.00 H new ATOM 0 HE2 PHE A 48 1.784 -0.948 -3.843 1.00 0.00 H new ATOM 0 HZ PHE A 48 2.758 -1.465 -1.648 1.00 0.00 H new ATOM 746 N THR A 49 1.533 3.979 -5.527 1.00 0.00 N ATOM 747 CA THR A 49 0.201 3.889 -6.042 1.00 0.00 C ATOM 748 C THR A 49 -0.134 2.443 -6.400 1.00 0.00 C ATOM 749 O THR A 49 0.738 1.703 -6.886 1.00 0.00 O ATOM 750 CB THR A 49 0.023 4.837 -7.259 1.00 0.00 C ATOM 751 OG1 THR A 49 -1.306 4.783 -7.739 1.00 0.00 O ATOM 752 CG2 THR A 49 0.996 4.511 -8.392 1.00 0.00 C ATOM 0 H THR A 49 2.261 3.944 -6.240 1.00 0.00 H new ATOM 0 HA THR A 49 -0.499 4.210 -5.270 1.00 0.00 H new ATOM 0 HB THR A 49 0.244 5.846 -6.911 1.00 0.00 H new ATOM 0 HG1 THR A 49 -1.922 4.671 -6.985 1.00 0.00 H new ATOM 0 HG21 THR A 49 0.834 5.200 -9.221 1.00 0.00 H new ATOM 0 HG22 THR A 49 2.020 4.611 -8.032 1.00 0.00 H new ATOM 0 HG23 THR A 49 0.829 3.489 -8.732 1.00 0.00 H new ATOM 760 N ALA A 50 -1.388 2.045 -6.222 1.00 0.00 N ATOM 761 CA ALA A 50 -1.723 0.646 -6.395 1.00 0.00 C ATOM 762 C ALA A 50 -3.025 0.436 -7.143 1.00 0.00 C ATOM 763 O ALA A 50 -3.859 1.330 -7.227 1.00 0.00 O ATOM 764 CB ALA A 50 -1.791 -0.020 -5.044 1.00 0.00 C ATOM 0 H ALA A 50 -2.165 2.654 -5.966 1.00 0.00 H new ATOM 0 HA ALA A 50 -0.939 0.197 -7.004 1.00 0.00 H new ATOM 0 HB1 ALA A 50 -2.043 -1.073 -5.170 1.00 0.00 H new ATOM 0 HB2 ALA A 50 -0.824 0.065 -4.547 1.00 0.00 H new ATOM 0 HB3 ALA A 50 -2.555 0.466 -4.437 1.00 0.00 H new ATOM 770 N ARG A 51 -3.148 -0.729 -7.755 1.00 0.00 N ATOM 771 CA ARG A 51 -4.382 -1.147 -8.384 1.00 0.00 C ATOM 772 C ARG A 51 -5.155 -1.923 -7.341 1.00 0.00 C ATOM 773 O ARG A 51 -4.551 -2.462 -6.424 1.00 0.00 O ATOM 774 CB ARG A 51 -4.145 -2.064 -9.617 1.00 0.00 C ATOM 775 CG ARG A 51 -3.754 -1.412 -10.976 1.00 0.00 C ATOM 776 CD ARG A 51 -2.425 -0.650 -10.975 1.00 0.00 C ATOM 777 NE ARG A 51 -2.560 0.731 -10.492 1.00 0.00 N ATOM 778 CZ ARG A 51 -1.608 1.423 -9.855 1.00 0.00 C ATOM 779 NH1 ARG A 51 -0.473 0.814 -9.469 1.00 0.00 N ATOM 780 NH2 ARG A 51 -1.826 2.699 -9.545 1.00 0.00 N ATOM 0 H ARG A 51 -2.392 -1.410 -7.828 1.00 0.00 H new ATOM 0 HA ARG A 51 -4.916 -0.267 -8.742 1.00 0.00 H new ATOM 0 HB2 ARG A 51 -3.360 -2.773 -9.354 1.00 0.00 H new ATOM 0 HB3 ARG A 51 -5.056 -2.641 -9.778 1.00 0.00 H new ATOM 0 HG2 ARG A 51 -3.706 -2.193 -11.735 1.00 0.00 H new ATOM 0 HG3 ARG A 51 -4.547 -0.726 -11.274 1.00 0.00 H new ATOM 0 HD2 ARG A 51 -1.708 -1.181 -10.349 1.00 0.00 H new ATOM 0 HD3 ARG A 51 -2.018 -0.638 -11.986 1.00 0.00 H new ATOM 0 HE ARG A 51 -3.451 1.200 -10.655 1.00 0.00 H new ATOM 0 HH11 ARG A 51 -0.336 -0.178 -9.662 1.00 0.00 H new ATOM 0 HH12 ARG A 51 0.251 1.344 -8.984 1.00 0.00 H new ATOM 0 HH21 ARG A 51 -2.712 3.140 -9.793 1.00 0.00 H new ATOM 0 HH22 ARG A 51 -1.107 3.236 -9.060 1.00 0.00 H new ATOM 794 N GLY A 52 -6.463 -2.021 -7.494 1.00 0.00 N ATOM 795 CA GLY A 52 -7.291 -2.714 -6.498 1.00 0.00 C ATOM 796 C GLY A 52 -6.951 -4.183 -6.322 1.00 0.00 C ATOM 797 O GLY A 52 -7.200 -4.756 -5.281 1.00 0.00 O ATOM 0 H GLY A 52 -6.979 -1.637 -8.286 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -7.183 -2.210 -5.538 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -8.338 -2.627 -6.788 1.00 0.00 H new ATOM 801 N ASN A 53 -6.351 -4.778 -7.325 1.00 0.00 N ATOM 802 CA ASN A 53 -5.994 -6.194 -7.262 1.00 0.00 C ATOM 803 C ASN A 53 -4.623 -6.385 -6.638 1.00 0.00 C ATOM 804 O ASN A 53 -4.139 -7.495 -6.508 1.00 0.00 O ATOM 805 CB ASN A 53 -6.049 -6.847 -8.650 1.00 0.00 C ATOM 806 CG ASN A 53 -7.448 -6.879 -9.255 1.00 0.00 C ATOM 807 OD1 ASN A 53 -8.468 -7.022 -8.433 1.00 0.00 O flip ATOM 808 ND2 ASN A 53 -7.606 -6.784 -10.457 1.00 0.00 N flip ATOM 0 H ASN A 53 -6.096 -4.314 -8.197 1.00 0.00 H new ATOM 0 HA ASN A 53 -6.730 -6.688 -6.628 1.00 0.00 H new ATOM 0 HB2 ASN A 53 -5.384 -6.306 -9.323 1.00 0.00 H new ATOM 0 HB3 ASN A 53 -5.670 -7.866 -8.578 1.00 0.00 H new ATOM 0 HD21 ASN A 53 -6.799 -6.674 -11.070 1.00 0.00 H new ATOM 0 HD22 ASN A 53 -8.546 -6.814 -10.852 1.00 0.00 H new ATOM 815 N GLN A 54 -4.012 -5.289 -6.249 1.00 0.00 N ATOM 816 CA GLN A 54 -2.720 -5.308 -5.614 1.00 0.00 C ATOM 817 C GLN A 54 -2.875 -5.051 -4.132 1.00 0.00 C ATOM 818 O GLN A 54 -1.908 -5.111 -3.391 1.00 0.00 O ATOM 819 CB GLN A 54 -1.825 -4.207 -6.200 1.00 0.00 C ATOM 820 CG GLN A 54 -1.376 -4.414 -7.630 1.00 0.00 C ATOM 821 CD GLN A 54 -0.461 -3.296 -8.099 1.00 0.00 C ATOM 822 OE1 GLN A 54 -0.916 -2.285 -8.654 1.00 0.00 O ATOM 823 NE2 GLN A 54 0.808 -3.433 -7.840 1.00 0.00 N ATOM 0 H GLN A 54 -4.403 -4.354 -6.367 1.00 0.00 H new ATOM 0 HA GLN A 54 -2.268 -6.285 -5.785 1.00 0.00 H new ATOM 0 HB2 GLN A 54 -2.361 -3.260 -6.141 1.00 0.00 H new ATOM 0 HB3 GLN A 54 -0.940 -4.112 -5.571 1.00 0.00 H new ATOM 0 HG2 GLN A 54 -0.857 -5.369 -7.714 1.00 0.00 H new ATOM 0 HG3 GLN A 54 -2.248 -4.468 -8.281 1.00 0.00 H new ATOM 0 HE21 GLN A 54 1.147 -4.279 -7.382 1.00 0.00 H new ATOM 0 HE22 GLN A 54 1.463 -2.694 -8.095 1.00 0.00 H new ATOM 832 N VAL A 55 -4.094 -4.807 -3.699 1.00 0.00 N ATOM 833 CA VAL A 55 -4.333 -4.348 -2.350 1.00 0.00 C ATOM 834 C VAL A 55 -5.197 -5.325 -1.603 1.00 0.00 C ATOM 835 O VAL A 55 -6.151 -5.880 -2.143 1.00 0.00 O ATOM 836 CB VAL A 55 -5.012 -2.935 -2.330 1.00 0.00 C ATOM 837 CG1 VAL A 55 -5.187 -2.399 -0.913 1.00 0.00 C ATOM 838 CG2 VAL A 55 -4.255 -1.934 -3.187 1.00 0.00 C ATOM 0 H VAL A 55 -4.936 -4.920 -4.264 1.00 0.00 H new ATOM 0 HA VAL A 55 -3.362 -4.271 -1.861 1.00 0.00 H new ATOM 0 HB VAL A 55 -6.005 -3.067 -2.759 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -5.661 -1.418 -0.951 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -5.813 -3.083 -0.340 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -4.212 -2.312 -0.434 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -4.757 -0.967 -3.147 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -3.237 -1.830 -2.811 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -4.227 -2.286 -4.218 1.00 0.00 H new ATOM 848 N ARG A 56 -4.836 -5.549 -0.379 1.00 0.00 N ATOM 849 CA ARG A 56 -5.550 -6.396 0.492 1.00 0.00 C ATOM 850 C ARG A 56 -5.646 -5.795 1.837 1.00 0.00 C ATOM 851 O ARG A 56 -4.640 -5.425 2.440 1.00 0.00 O ATOM 852 CB ARG A 56 -4.847 -7.690 0.628 1.00 0.00 C ATOM 853 CG ARG A 56 -5.024 -8.634 -0.521 1.00 0.00 C ATOM 854 CD ARG A 56 -6.089 -9.666 -0.198 1.00 0.00 C ATOM 855 NE ARG A 56 -5.851 -10.323 1.129 1.00 0.00 N ATOM 856 CZ ARG A 56 -6.812 -10.632 2.043 1.00 0.00 C ATOM 857 NH1 ARG A 56 -8.097 -10.392 1.768 1.00 0.00 N ATOM 858 NH2 ARG A 56 -6.481 -11.166 3.226 1.00 0.00 N ATOM 0 H ARG A 56 -4.009 -5.129 0.045 1.00 0.00 H new ATOM 0 HA ARG A 56 -6.546 -6.541 0.074 1.00 0.00 H new ATOM 0 HB2 ARG A 56 -3.782 -7.495 0.757 1.00 0.00 H new ATOM 0 HB3 ARG A 56 -5.194 -8.180 1.538 1.00 0.00 H new ATOM 0 HG2 ARG A 56 -5.306 -8.079 -1.416 1.00 0.00 H new ATOM 0 HG3 ARG A 56 -4.080 -9.133 -0.739 1.00 0.00 H new ATOM 0 HD2 ARG A 56 -7.068 -9.187 -0.195 1.00 0.00 H new ATOM 0 HD3 ARG A 56 -6.107 -10.425 -0.980 1.00 0.00 H new ATOM 0 HE ARG A 56 -4.888 -10.558 1.367 1.00 0.00 H new ATOM 0 HH11 ARG A 56 -8.358 -9.977 0.873 1.00 0.00 H new ATOM 0 HH12 ARG A 56 -8.817 -10.623 2.453 1.00 0.00 H new ATOM 0 HH21 ARG A 56 -5.502 -11.345 3.449 1.00 0.00 H new ATOM 0 HH22 ARG A 56 -7.208 -11.394 3.904 1.00 0.00 H new ATOM 872 N LEU A 57 -6.824 -5.707 2.282 1.00 0.00 N ATOM 873 CA LEU A 57 -7.112 -5.313 3.623 1.00 0.00 C ATOM 874 C LEU A 57 -7.258 -6.595 4.387 1.00 0.00 C ATOM 875 O LEU A 57 -7.788 -7.584 3.826 1.00 0.00 O ATOM 876 CB LEU A 57 -8.385 -4.436 3.749 1.00 0.00 C ATOM 877 CG LEU A 57 -9.738 -5.106 3.475 1.00 0.00 C ATOM 878 CD1 LEU A 57 -10.872 -4.228 3.978 1.00 0.00 C ATOM 879 CD2 LEU A 57 -9.951 -5.410 1.991 1.00 0.00 C ATOM 0 H LEU A 57 -7.653 -5.909 1.723 1.00 0.00 H new ATOM 0 HA LEU A 57 -6.313 -4.682 4.012 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -8.412 -4.025 4.758 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -8.282 -3.594 3.065 1.00 0.00 H new ATOM 0 HG LEU A 57 -9.734 -6.055 4.011 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -11.826 -4.715 3.777 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -10.763 -4.072 5.051 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -10.841 -3.266 3.467 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -10.923 -5.883 1.852 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -9.915 -4.482 1.421 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -9.167 -6.082 1.641 1.00 0.00 H new ATOM 891 N ILE A 58 -6.761 -6.614 5.617 1.00 0.00 N ATOM 892 CA ILE A 58 -6.709 -7.818 6.442 1.00 0.00 C ATOM 893 C ILE A 58 -5.570 -8.733 5.932 1.00 0.00 C ATOM 894 O ILE A 58 -5.249 -8.752 4.730 1.00 0.00 O ATOM 895 CB ILE A 58 -8.096 -8.580 6.509 1.00 0.00 C ATOM 896 CG1 ILE A 58 -9.184 -7.652 7.088 1.00 0.00 C ATOM 897 CG2 ILE A 58 -8.000 -9.868 7.337 1.00 0.00 C ATOM 898 CD1 ILE A 58 -10.578 -8.252 7.101 1.00 0.00 C ATOM 0 H ILE A 58 -6.379 -5.787 6.076 1.00 0.00 H new ATOM 0 HA ILE A 58 -6.498 -7.519 7.469 1.00 0.00 H new ATOM 0 HB ILE A 58 -8.368 -8.863 5.492 1.00 0.00 H new ATOM 0 HG12 ILE A 58 -8.909 -7.381 8.107 1.00 0.00 H new ATOM 0 HG13 ILE A 58 -9.204 -6.730 6.508 1.00 0.00 H new ATOM 0 HG21 ILE A 58 -8.972 -10.360 7.358 1.00 0.00 H new ATOM 0 HG22 ILE A 58 -7.265 -10.536 6.888 1.00 0.00 H new ATOM 0 HG23 ILE A 58 -7.695 -9.624 8.355 1.00 0.00 H new ATOM 0 HD11 ILE A 58 -11.280 -7.533 7.524 1.00 0.00 H new ATOM 0 HD12 ILE A 58 -10.878 -8.496 6.082 1.00 0.00 H new ATOM 0 HD13 ILE A 58 -10.578 -9.158 7.707 1.00 0.00 H new