USER MOD reduce.3.24.130724 H: found=0, std=0, add=351, rem=0, adj=3 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 Set 1.1: A 42 SER OG : rot 41:sc= 0.806 USER MOD Set 1.2: A 44 GLN : amide:sc= 0.237 K(o=1,f=-0.046) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 41 GLN : amide:sc= -0.339 X(o=-0.34,f=0) USER MOD Single : A 49 THR OG1 : rot 180:sc= 0 USER MOD Single : A 53 ASN : amide:sc= -0.67 K(o=-0.67,f=0) USER MOD Single : A 54 GLN : amide:sc= 2.08 K(o=2.1,f=-7.5!) USER MOD ----------------------------------------------------------------- ATOM 137 N PRO A 10 -8.704 5.804 3.737 1.00 0.00 N ATOM 138 CA PRO A 10 -7.469 6.413 4.194 1.00 0.00 C ATOM 139 C PRO A 10 -7.313 6.303 5.709 1.00 0.00 C ATOM 140 O PRO A 10 -8.260 6.532 6.461 1.00 0.00 O ATOM 141 CB PRO A 10 -7.562 7.875 3.754 1.00 0.00 C ATOM 142 CG PRO A 10 -8.948 8.081 3.216 1.00 0.00 C ATOM 143 CD PRO A 10 -9.717 6.795 3.395 1.00 0.00 C ATOM 0 HA PRO A 10 -6.596 5.913 3.774 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -7.370 8.544 4.593 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -6.815 8.097 2.992 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -9.443 8.897 3.743 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -8.910 8.358 2.163 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -10.464 6.886 4.184 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -10.248 6.521 2.483 1.00 0.00 H new ATOM 151 N GLY A 11 -6.125 5.945 6.131 1.00 0.00 N ATOM 152 CA GLY A 11 -5.843 5.742 7.528 1.00 0.00 C ATOM 153 C GLY A 11 -5.860 4.274 7.874 1.00 0.00 C ATOM 154 O GLY A 11 -5.567 3.890 9.002 1.00 0.00 O ATOM 0 H GLY A 11 -5.328 5.787 5.515 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -4.869 6.166 7.771 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -6.580 6.270 8.132 1.00 0.00 H new ATOM 158 N ASP A 12 -6.179 3.461 6.884 1.00 0.00 N ATOM 159 CA ASP A 12 -6.307 2.017 7.060 1.00 0.00 C ATOM 160 C ASP A 12 -4.955 1.333 6.964 1.00 0.00 C ATOM 161 O ASP A 12 -4.026 1.846 6.301 1.00 0.00 O ATOM 162 CB ASP A 12 -7.214 1.450 5.980 1.00 0.00 C ATOM 163 CG ASP A 12 -7.644 0.014 6.249 1.00 0.00 C ATOM 164 OD1 ASP A 12 -7.593 -0.421 7.428 1.00 0.00 O ATOM 165 OD2 ASP A 12 -8.045 -0.666 5.290 1.00 0.00 O ATOM 0 H ASP A 12 -6.358 3.779 5.932 1.00 0.00 H new ATOM 0 HA ASP A 12 -6.729 1.834 8.048 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -8.101 2.078 5.893 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -6.698 1.494 5.021 1.00 0.00 H new ATOM 170 N VAL A 13 -4.856 0.189 7.583 1.00 0.00 N ATOM 171 CA VAL A 13 -3.674 -0.612 7.577 1.00 0.00 C ATOM 172 C VAL A 13 -3.896 -1.805 6.642 1.00 0.00 C ATOM 173 O VAL A 13 -4.712 -2.683 6.890 1.00 0.00 O ATOM 174 CB VAL A 13 -3.254 -1.044 9.022 1.00 0.00 C ATOM 175 CG1 VAL A 13 -4.352 -1.819 9.757 1.00 0.00 C ATOM 176 CG2 VAL A 13 -1.938 -1.816 9.011 1.00 0.00 C ATOM 0 H VAL A 13 -5.621 -0.219 8.120 1.00 0.00 H new ATOM 0 HA VAL A 13 -2.836 -0.025 7.200 1.00 0.00 H new ATOM 0 HB VAL A 13 -3.101 -0.123 9.585 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -4.001 -2.091 10.753 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -5.242 -1.196 9.843 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -4.595 -2.723 9.199 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -1.675 -2.101 10.030 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -2.047 -2.712 8.400 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -1.151 -1.187 8.595 1.00 0.00 H new ATOM 186 N VAL A 14 -3.178 -1.816 5.567 1.00 0.00 N ATOM 187 CA VAL A 14 -3.407 -2.771 4.518 1.00 0.00 C ATOM 188 C VAL A 14 -2.132 -3.491 4.123 1.00 0.00 C ATOM 189 O VAL A 14 -1.039 -3.213 4.642 1.00 0.00 O ATOM 190 CB VAL A 14 -3.988 -2.061 3.256 1.00 0.00 C ATOM 191 CG1 VAL A 14 -5.332 -1.420 3.556 1.00 0.00 C ATOM 192 CG2 VAL A 14 -3.021 -1.000 2.744 1.00 0.00 C ATOM 0 H VAL A 14 -2.414 -1.165 5.385 1.00 0.00 H new ATOM 0 HA VAL A 14 -4.118 -3.502 4.903 1.00 0.00 H new ATOM 0 HB VAL A 14 -4.128 -2.821 2.487 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -5.712 -0.933 2.658 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -6.037 -2.186 3.879 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -5.214 -0.680 4.347 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -3.444 -0.516 1.864 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -2.853 -0.255 3.522 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -2.073 -1.469 2.480 1.00 0.00 H new ATOM 202 N LYS A 15 -2.289 -4.418 3.232 1.00 0.00 N ATOM 203 CA LYS A 15 -1.211 -5.114 2.613 1.00 0.00 C ATOM 204 C LYS A 15 -1.234 -4.755 1.150 1.00 0.00 C ATOM 205 O LYS A 15 -2.301 -4.784 0.509 1.00 0.00 O ATOM 206 CB LYS A 15 -1.356 -6.626 2.819 1.00 0.00 C ATOM 207 CG LYS A 15 -2.766 -7.138 2.589 1.00 0.00 C ATOM 208 CD LYS A 15 -2.854 -8.637 2.704 1.00 0.00 C ATOM 209 CE LYS A 15 -4.281 -9.098 2.472 1.00 0.00 C ATOM 210 NZ LYS A 15 -4.460 -10.565 2.619 1.00 0.00 N ATOM 0 H LYS A 15 -3.207 -4.721 2.905 1.00 0.00 H new ATOM 0 HA LYS A 15 -0.257 -4.828 3.056 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -0.676 -7.143 2.142 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -1.048 -6.877 3.834 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -3.439 -6.680 3.313 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -3.105 -6.831 1.600 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -2.190 -9.104 1.976 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -2.518 -8.954 3.691 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -4.939 -8.587 3.176 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -4.593 -8.800 1.471 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -5.456 -10.812 2.448 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -3.857 -11.059 1.930 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -4.193 -10.853 3.582 1.00 0.00 H new ATOM 224 N VAL A 16 -0.111 -4.359 0.638 1.00 0.00 N ATOM 225 CA VAL A 16 -0.006 -3.952 -0.739 1.00 0.00 C ATOM 226 C VAL A 16 1.131 -4.670 -1.381 1.00 0.00 C ATOM 227 O VAL A 16 2.226 -4.715 -0.837 1.00 0.00 O ATOM 228 CB VAL A 16 0.234 -2.425 -0.876 1.00 0.00 C ATOM 229 CG1 VAL A 16 0.352 -2.010 -2.341 1.00 0.00 C ATOM 230 CG2 VAL A 16 -0.876 -1.660 -0.219 1.00 0.00 C ATOM 0 H VAL A 16 0.764 -4.307 1.159 1.00 0.00 H new ATOM 0 HA VAL A 16 -0.949 -4.197 -1.227 1.00 0.00 H new ATOM 0 HB VAL A 16 1.175 -2.192 -0.378 1.00 0.00 H new ATOM 0 HG11 VAL A 16 0.520 -0.935 -2.402 1.00 0.00 H new ATOM 0 HG12 VAL A 16 1.189 -2.535 -2.801 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -0.569 -2.264 -2.866 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -0.693 -0.591 -0.324 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -1.824 -1.914 -0.694 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -0.920 -1.919 0.839 1.00 0.00 H new ATOM 240 N LEU A 17 0.889 -5.235 -2.508 1.00 0.00 N ATOM 241 CA LEU A 17 1.931 -5.871 -3.228 1.00 0.00 C ATOM 242 C LEU A 17 2.607 -4.807 -4.091 1.00 0.00 C ATOM 243 O LEU A 17 2.147 -4.468 -5.192 1.00 0.00 O ATOM 244 CB LEU A 17 1.415 -7.141 -3.984 1.00 0.00 C ATOM 245 CG LEU A 17 2.432 -8.022 -4.767 1.00 0.00 C ATOM 246 CD1 LEU A 17 1.811 -9.373 -5.069 1.00 0.00 C ATOM 247 CD2 LEU A 17 2.854 -7.381 -6.085 1.00 0.00 C ATOM 0 H LEU A 17 -0.028 -5.270 -2.954 1.00 0.00 H new ATOM 0 HA LEU A 17 2.694 -6.281 -2.566 1.00 0.00 H new ATOM 0 HB2 LEU A 17 0.921 -7.781 -3.252 1.00 0.00 H new ATOM 0 HB3 LEU A 17 0.651 -6.815 -4.690 1.00 0.00 H new ATOM 0 HG LEU A 17 3.315 -8.130 -4.137 1.00 0.00 H new ATOM 0 HD11 LEU A 17 2.525 -9.987 -5.617 1.00 0.00 H new ATOM 0 HD12 LEU A 17 1.547 -9.869 -4.135 1.00 0.00 H new ATOM 0 HD13 LEU A 17 0.914 -9.234 -5.672 1.00 0.00 H new ATOM 0 HD21 LEU A 17 3.564 -8.032 -6.595 1.00 0.00 H new ATOM 0 HD22 LEU A 17 1.977 -7.235 -6.716 1.00 0.00 H new ATOM 0 HD23 LEU A 17 3.323 -6.417 -5.887 1.00 0.00 H new ATOM 259 N GLU A 18 3.626 -4.202 -3.489 1.00 0.00 N ATOM 260 CA GLU A 18 4.417 -3.125 -4.072 1.00 0.00 C ATOM 261 C GLU A 18 5.104 -3.596 -5.341 1.00 0.00 C ATOM 262 O GLU A 18 4.954 -3.011 -6.412 1.00 0.00 O ATOM 263 CB GLU A 18 5.451 -2.644 -3.025 1.00 0.00 C ATOM 264 CG GLU A 18 6.451 -1.593 -3.506 1.00 0.00 C ATOM 265 CD GLU A 18 7.388 -1.141 -2.396 1.00 0.00 C ATOM 266 OE1 GLU A 18 7.463 0.076 -2.086 1.00 0.00 O ATOM 267 OE2 GLU A 18 8.067 -1.998 -1.806 1.00 0.00 O ATOM 0 H GLU A 18 3.934 -4.457 -2.551 1.00 0.00 H new ATOM 0 HA GLU A 18 3.766 -2.294 -4.342 1.00 0.00 H new ATOM 0 HB2 GLU A 18 4.911 -2.238 -2.170 1.00 0.00 H new ATOM 0 HB3 GLU A 18 6.008 -3.511 -2.669 1.00 0.00 H new ATOM 0 HG2 GLU A 18 7.037 -2.001 -4.330 1.00 0.00 H new ATOM 0 HG3 GLU A 18 5.910 -0.731 -3.896 1.00 0.00 H new ATOM 274 N SER A 19 5.832 -4.659 -5.222 1.00 0.00 N ATOM 275 CA SER A 19 6.545 -5.216 -6.320 1.00 0.00 C ATOM 276 C SER A 19 6.542 -6.727 -6.210 1.00 0.00 C ATOM 277 O SER A 19 6.516 -7.267 -5.105 1.00 0.00 O ATOM 278 CB SER A 19 7.965 -4.649 -6.351 1.00 0.00 C ATOM 279 OG SER A 19 7.946 -3.268 -6.639 1.00 0.00 O ATOM 0 H SER A 19 5.948 -5.170 -4.347 1.00 0.00 H new ATOM 0 HA SER A 19 6.060 -4.948 -7.259 1.00 0.00 H new ATOM 0 HB2 SER A 19 8.450 -4.818 -5.390 1.00 0.00 H new ATOM 0 HB3 SER A 19 8.555 -5.174 -7.102 1.00 0.00 H new ATOM 0 HG SER A 19 8.864 -2.924 -6.653 1.00 0.00 H new ATOM 285 N ALA A 20 6.570 -7.405 -7.351 1.00 0.00 N ATOM 286 CA ALA A 20 6.505 -8.872 -7.407 1.00 0.00 C ATOM 287 C ALA A 20 7.742 -9.531 -6.799 1.00 0.00 C ATOM 288 O ALA A 20 7.719 -10.691 -6.455 1.00 0.00 O ATOM 289 CB ALA A 20 6.304 -9.336 -8.842 1.00 0.00 C ATOM 0 H ALA A 20 6.638 -6.960 -8.266 1.00 0.00 H new ATOM 0 HA ALA A 20 5.650 -9.182 -6.806 1.00 0.00 H new ATOM 0 HB1 ALA A 20 6.258 -10.425 -8.869 1.00 0.00 H new ATOM 0 HB2 ALA A 20 5.373 -8.923 -9.231 1.00 0.00 H new ATOM 0 HB3 ALA A 20 7.137 -8.993 -9.455 1.00 0.00 H new ATOM 295 N ALA A 21 8.805 -8.763 -6.651 1.00 0.00 N ATOM 296 CA ALA A 21 10.045 -9.268 -6.078 1.00 0.00 C ATOM 297 C ALA A 21 10.053 -9.083 -4.561 1.00 0.00 C ATOM 298 O ALA A 21 11.047 -9.346 -3.903 1.00 0.00 O ATOM 299 CB ALA A 21 11.234 -8.557 -6.709 1.00 0.00 C ATOM 0 H ALA A 21 8.837 -7.780 -6.921 1.00 0.00 H new ATOM 0 HA ALA A 21 10.119 -10.335 -6.289 1.00 0.00 H new ATOM 0 HB1 ALA A 21 12.158 -8.939 -6.276 1.00 0.00 H new ATOM 0 HB2 ALA A 21 11.236 -8.736 -7.784 1.00 0.00 H new ATOM 0 HB3 ALA A 21 11.160 -7.486 -6.519 1.00 0.00 H new ATOM 305 N LEU A 22 8.937 -8.623 -4.026 1.00 0.00 N ATOM 306 CA LEU A 22 8.804 -8.385 -2.598 1.00 0.00 C ATOM 307 C LEU A 22 7.524 -9.022 -2.085 1.00 0.00 C ATOM 308 O LEU A 22 7.523 -9.721 -1.084 1.00 0.00 O ATOM 309 CB LEU A 22 8.797 -6.875 -2.294 1.00 0.00 C ATOM 310 CG LEU A 22 10.071 -6.094 -2.655 1.00 0.00 C ATOM 311 CD1 LEU A 22 9.879 -4.617 -2.391 1.00 0.00 C ATOM 312 CD2 LEU A 22 11.269 -6.612 -1.865 1.00 0.00 C ATOM 0 H LEU A 22 8.099 -8.404 -4.565 1.00 0.00 H new ATOM 0 HA LEU A 22 9.659 -8.834 -2.092 1.00 0.00 H new ATOM 0 HB2 LEU A 22 7.959 -6.424 -2.826 1.00 0.00 H new ATOM 0 HB3 LEU A 22 8.607 -6.743 -1.229 1.00 0.00 H new ATOM 0 HG LEU A 22 10.266 -6.242 -3.717 1.00 0.00 H new ATOM 0 HD11 LEU A 22 10.790 -4.079 -2.652 1.00 0.00 H new ATOM 0 HD12 LEU A 22 9.052 -4.244 -2.995 1.00 0.00 H new ATOM 0 HD13 LEU A 22 9.656 -4.462 -1.335 1.00 0.00 H new ATOM 0 HD21 LEU A 22 12.158 -6.044 -2.138 1.00 0.00 H new ATOM 0 HD22 LEU A 22 11.078 -6.497 -0.798 1.00 0.00 H new ATOM 0 HD23 LEU A 22 11.428 -7.666 -2.094 1.00 0.00 H new ATOM 324 N GLY A 23 6.439 -8.781 -2.790 1.00 0.00 N ATOM 325 CA GLY A 23 5.181 -9.327 -2.391 1.00 0.00 C ATOM 326 C GLY A 23 4.355 -8.306 -1.666 1.00 0.00 C ATOM 327 O GLY A 23 4.529 -7.091 -1.867 1.00 0.00 O ATOM 0 H GLY A 23 6.413 -8.212 -3.636 1.00 0.00 H new ATOM 0 HA2 GLY A 23 4.640 -9.681 -3.269 1.00 0.00 H new ATOM 0 HA3 GLY A 23 5.344 -10.191 -1.747 1.00 0.00 H new ATOM 331 N TRP A 24 3.445 -8.788 -0.870 1.00 0.00 N ATOM 332 CA TRP A 24 2.583 -7.966 -0.059 1.00 0.00 C ATOM 333 C TRP A 24 3.349 -7.381 1.123 1.00 0.00 C ATOM 334 O TRP A 24 3.778 -8.103 2.018 1.00 0.00 O ATOM 335 CB TRP A 24 1.392 -8.790 0.446 1.00 0.00 C ATOM 336 CG TRP A 24 0.508 -9.324 -0.645 1.00 0.00 C ATOM 337 CD1 TRP A 24 0.598 -10.534 -1.273 1.00 0.00 C ATOM 338 CD2 TRP A 24 -0.593 -8.648 -1.235 1.00 0.00 C ATOM 339 NE1 TRP A 24 -0.404 -10.650 -2.212 1.00 0.00 N ATOM 340 CE2 TRP A 24 -1.146 -9.498 -2.210 1.00 0.00 C ATOM 341 CE3 TRP A 24 -1.169 -7.407 -1.033 1.00 0.00 C ATOM 342 CZ2 TRP A 24 -2.254 -9.124 -2.975 1.00 0.00 C ATOM 343 CZ3 TRP A 24 -2.244 -7.052 -1.789 1.00 0.00 C ATOM 344 CH2 TRP A 24 -2.774 -7.902 -2.744 1.00 0.00 C ATOM 0 H TRP A 24 3.275 -9.788 -0.762 1.00 0.00 H new ATOM 0 HA TRP A 24 2.215 -7.144 -0.673 1.00 0.00 H new ATOM 0 HB2 TRP A 24 1.767 -9.626 1.037 1.00 0.00 H new ATOM 0 HB3 TRP A 24 0.793 -8.171 1.114 1.00 0.00 H new ATOM 0 HD1 TRP A 24 1.343 -11.287 -1.065 1.00 0.00 H new ATOM 0 HE1 TRP A 24 -0.567 -11.460 -2.810 1.00 0.00 H new ATOM 0 HE3 TRP A 24 -0.773 -6.732 -0.289 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 -2.675 -9.785 -3.718 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 -2.695 -6.082 -1.640 1.00 0.00 H new ATOM 0 HH2 TRP A 24 -3.628 -7.577 -3.320 1.00 0.00 H new ATOM 355 N VAL A 25 3.521 -6.091 1.107 1.00 0.00 N ATOM 356 CA VAL A 25 4.184 -5.379 2.168 1.00 0.00 C ATOM 357 C VAL A 25 3.134 -4.629 2.961 1.00 0.00 C ATOM 358 O VAL A 25 2.069 -4.288 2.419 1.00 0.00 O ATOM 359 CB VAL A 25 5.277 -4.385 1.635 1.00 0.00 C ATOM 360 CG1 VAL A 25 6.409 -5.143 0.955 1.00 0.00 C ATOM 361 CG2 VAL A 25 4.680 -3.367 0.664 1.00 0.00 C ATOM 0 H VAL A 25 3.201 -5.492 0.346 1.00 0.00 H new ATOM 0 HA VAL A 25 4.705 -6.100 2.797 1.00 0.00 H new ATOM 0 HB VAL A 25 5.675 -3.847 2.495 1.00 0.00 H new ATOM 0 HG11 VAL A 25 7.155 -4.435 0.593 1.00 0.00 H new ATOM 0 HG12 VAL A 25 6.871 -5.824 1.669 1.00 0.00 H new ATOM 0 HG13 VAL A 25 6.012 -5.713 0.115 1.00 0.00 H new ATOM 0 HG21 VAL A 25 5.464 -2.695 0.314 1.00 0.00 H new ATOM 0 HG22 VAL A 25 4.243 -3.889 -0.187 1.00 0.00 H new ATOM 0 HG23 VAL A 25 3.907 -2.790 1.171 1.00 0.00 H new ATOM 371 N ARG A 26 3.393 -4.394 4.228 1.00 0.00 N ATOM 372 CA ARG A 26 2.441 -3.685 5.055 1.00 0.00 C ATOM 373 C ARG A 26 2.412 -2.227 4.638 1.00 0.00 C ATOM 374 O ARG A 26 3.463 -1.589 4.477 1.00 0.00 O ATOM 375 CB ARG A 26 2.776 -3.815 6.548 1.00 0.00 C ATOM 376 CG ARG A 26 1.713 -3.212 7.464 1.00 0.00 C ATOM 377 CD ARG A 26 2.056 -3.369 8.941 1.00 0.00 C ATOM 378 NE ARG A 26 3.208 -2.550 9.365 1.00 0.00 N ATOM 379 CZ ARG A 26 3.576 -2.340 10.641 1.00 0.00 C ATOM 380 NH1 ARG A 26 2.986 -3.023 11.636 1.00 0.00 N ATOM 381 NH2 ARG A 26 4.532 -1.462 10.920 1.00 0.00 N ATOM 0 H ARG A 26 4.247 -4.681 4.706 1.00 0.00 H new ATOM 0 HA ARG A 26 1.456 -4.129 4.911 1.00 0.00 H new ATOM 0 HB2 ARG A 26 2.901 -4.869 6.794 1.00 0.00 H new ATOM 0 HB3 ARG A 26 3.731 -3.327 6.742 1.00 0.00 H new ATOM 0 HG2 ARG A 26 1.597 -2.153 7.232 1.00 0.00 H new ATOM 0 HG3 ARG A 26 0.753 -3.689 7.265 1.00 0.00 H new ATOM 0 HD2 ARG A 26 1.186 -3.097 9.539 1.00 0.00 H new ATOM 0 HD3 ARG A 26 2.270 -4.418 9.147 1.00 0.00 H new ATOM 0 HE ARG A 26 3.768 -2.110 8.635 1.00 0.00 H new ATOM 0 HH11 ARG A 26 2.256 -3.704 11.425 1.00 0.00 H new ATOM 0 HH12 ARG A 26 3.268 -2.861 12.603 1.00 0.00 H new ATOM 0 HH21 ARG A 26 4.987 -0.947 10.166 1.00 0.00 H new ATOM 0 HH22 ARG A 26 4.811 -1.303 11.888 1.00 0.00 H new ATOM 395 N ALA A 27 1.245 -1.708 4.445 1.00 0.00 N ATOM 396 CA ALA A 27 1.083 -0.361 4.011 1.00 0.00 C ATOM 397 C ALA A 27 -0.072 0.283 4.722 1.00 0.00 C ATOM 398 O ALA A 27 -0.813 -0.370 5.430 1.00 0.00 O ATOM 399 CB ALA A 27 0.892 -0.306 2.505 1.00 0.00 C ATOM 0 H ALA A 27 0.369 -2.212 4.585 1.00 0.00 H new ATOM 0 HA ALA A 27 1.987 0.195 4.258 1.00 0.00 H new ATOM 0 HB1 ALA A 27 0.770 0.731 2.191 1.00 0.00 H new ATOM 0 HB2 ALA A 27 1.765 -0.734 2.012 1.00 0.00 H new ATOM 0 HB3 ALA A 27 0.004 -0.875 2.230 1.00 0.00 H new ATOM 405 N ARG A 28 -0.180 1.558 4.571 1.00 0.00 N ATOM 406 CA ARG A 28 -1.269 2.307 5.118 1.00 0.00 C ATOM 407 C ARG A 28 -1.834 3.126 4.013 1.00 0.00 C ATOM 408 O ARG A 28 -1.073 3.696 3.216 1.00 0.00 O ATOM 409 CB ARG A 28 -0.866 3.188 6.347 1.00 0.00 C ATOM 410 CG ARG A 28 0.293 4.178 6.132 1.00 0.00 C ATOM 411 CD ARG A 28 1.558 3.741 6.884 1.00 0.00 C ATOM 412 NE ARG A 28 1.986 2.406 6.478 1.00 0.00 N ATOM 413 CZ ARG A 28 2.864 1.621 7.107 1.00 0.00 C ATOM 414 NH1 ARG A 28 3.572 2.065 8.149 1.00 0.00 N ATOM 415 NH2 ARG A 28 3.061 0.392 6.659 1.00 0.00 N ATOM 0 H ARG A 28 0.495 2.123 4.056 1.00 0.00 H new ATOM 0 HA ARG A 28 -2.015 1.618 5.515 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -1.743 3.753 6.664 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -0.600 2.524 7.170 1.00 0.00 H new ATOM 0 HG2 ARG A 28 0.511 4.257 5.067 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -0.008 5.170 6.470 1.00 0.00 H new ATOM 0 HD2 ARG A 28 2.360 4.455 6.695 1.00 0.00 H new ATOM 0 HD3 ARG A 28 1.367 3.753 7.957 1.00 0.00 H new ATOM 0 HE ARG A 28 1.571 2.034 5.624 1.00 0.00 H new ATOM 0 HH11 ARG A 28 3.447 3.022 8.480 1.00 0.00 H new ATOM 0 HH12 ARG A 28 4.237 1.447 8.614 1.00 0.00 H new ATOM 0 HH21 ARG A 28 2.546 0.057 5.845 1.00 0.00 H new ATOM 0 HH22 ARG A 28 3.728 -0.221 7.128 1.00 0.00 H new ATOM 429 N VAL A 29 -3.125 3.129 3.901 1.00 0.00 N ATOM 430 CA VAL A 29 -3.775 3.873 2.860 1.00 0.00 C ATOM 431 C VAL A 29 -3.736 5.326 3.211 1.00 0.00 C ATOM 432 O VAL A 29 -4.279 5.737 4.220 1.00 0.00 O ATOM 433 CB VAL A 29 -5.234 3.409 2.627 1.00 0.00 C ATOM 434 CG1 VAL A 29 -5.871 4.200 1.495 1.00 0.00 C ATOM 435 CG2 VAL A 29 -5.275 1.930 2.294 1.00 0.00 C ATOM 0 H VAL A 29 -3.757 2.622 4.521 1.00 0.00 H new ATOM 0 HA VAL A 29 -3.241 3.696 1.926 1.00 0.00 H new ATOM 0 HB VAL A 29 -5.794 3.585 3.545 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -6.896 3.860 1.346 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -5.873 5.260 1.748 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -5.301 4.047 0.579 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -6.308 1.622 2.134 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -4.696 1.745 1.389 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -4.850 1.359 3.120 1.00 0.00 H new ATOM 445 N ILE A 30 -3.053 6.082 2.412 1.00 0.00 N ATOM 446 CA ILE A 30 -2.942 7.492 2.635 1.00 0.00 C ATOM 447 C ILE A 30 -4.135 8.152 2.084 1.00 0.00 C ATOM 448 O ILE A 30 -4.737 9.012 2.724 1.00 0.00 O ATOM 449 CB ILE A 30 -1.638 8.083 2.021 1.00 0.00 C ATOM 450 CG1 ILE A 30 -0.392 7.377 2.598 1.00 0.00 C ATOM 451 CG2 ILE A 30 -1.550 9.596 2.243 1.00 0.00 C ATOM 452 CD1 ILE A 30 -0.246 7.480 4.109 1.00 0.00 C ATOM 0 H ILE A 30 -2.557 5.743 1.588 1.00 0.00 H new ATOM 0 HA ILE A 30 -2.882 7.674 3.708 1.00 0.00 H new ATOM 0 HB ILE A 30 -1.670 7.905 0.946 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -0.427 6.323 2.321 1.00 0.00 H new ATOM 0 HG13 ILE A 30 0.497 7.800 2.131 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -0.628 9.975 1.802 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -2.404 10.083 1.773 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -1.555 9.808 3.312 1.00 0.00 H new ATOM 0 HD11 ILE A 30 0.656 6.956 4.424 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -0.175 8.529 4.397 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -1.114 7.029 4.590 1.00 0.00 H new ATOM 464 N ARG A 31 -4.521 7.742 0.916 1.00 0.00 N ATOM 465 CA ARG A 31 -5.576 8.323 0.312 1.00 0.00 C ATOM 466 C ARG A 31 -6.173 7.395 -0.678 1.00 0.00 C ATOM 467 O ARG A 31 -5.508 6.503 -1.222 1.00 0.00 O ATOM 468 CB ARG A 31 -5.016 9.501 -0.316 1.00 0.00 C ATOM 469 CG ARG A 31 -4.770 9.449 -1.807 1.00 0.00 C ATOM 470 CD ARG A 31 -3.994 10.644 -2.291 1.00 0.00 C ATOM 471 NE ARG A 31 -2.631 10.719 -1.668 1.00 0.00 N ATOM 472 CZ ARG A 31 -2.093 11.798 -1.031 1.00 0.00 C ATOM 473 NH1 ARG A 31 -2.820 12.912 -0.848 1.00 0.00 N ATOM 474 NH2 ARG A 31 -0.850 11.743 -0.550 1.00 0.00 N ATOM 0 H ARG A 31 -4.081 6.988 0.389 1.00 0.00 H new ATOM 0 HA ARG A 31 -6.383 8.579 0.999 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -5.684 10.339 -0.115 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -4.068 9.724 0.173 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -4.224 8.538 -2.053 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -5.725 9.400 -2.331 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -3.895 10.597 -3.375 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -4.548 11.554 -2.061 1.00 0.00 H new ATOM 0 HE ARG A 31 -2.051 9.882 -1.727 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -3.781 12.955 -1.186 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -2.411 13.715 -0.371 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -0.299 10.892 -0.658 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -0.451 12.552 -0.074 1.00 0.00 H new ATOM 575 N VAL A 38 -4.672 4.673 -6.127 1.00 0.00 N ATOM 576 CA VAL A 38 -4.732 4.552 -4.686 1.00 0.00 C ATOM 577 C VAL A 38 -3.347 4.757 -4.151 1.00 0.00 C ATOM 578 O VAL A 38 -2.416 4.054 -4.522 1.00 0.00 O ATOM 579 CB VAL A 38 -5.223 3.170 -4.219 1.00 0.00 C ATOM 580 CG1 VAL A 38 -5.568 3.183 -2.730 1.00 0.00 C ATOM 581 CG2 VAL A 38 -6.376 2.647 -5.064 1.00 0.00 C ATOM 0 HA VAL A 38 -5.440 5.294 -4.319 1.00 0.00 H new ATOM 0 HB VAL A 38 -4.399 2.471 -4.362 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -5.912 2.194 -2.428 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -4.683 3.451 -2.154 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -6.356 3.913 -2.545 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -6.685 1.670 -4.693 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -7.215 3.340 -5.003 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -6.055 2.556 -6.102 1.00 0.00 H new ATOM 591 N VAL A 39 -3.214 5.704 -3.307 1.00 0.00 N ATOM 592 CA VAL A 39 -1.924 6.056 -2.804 1.00 0.00 C ATOM 593 C VAL A 39 -1.761 5.522 -1.395 1.00 0.00 C ATOM 594 O VAL A 39 -2.500 5.905 -0.465 1.00 0.00 O ATOM 595 CB VAL A 39 -1.669 7.580 -2.866 1.00 0.00 C ATOM 596 CG1 VAL A 39 -0.264 7.892 -2.448 1.00 0.00 C ATOM 597 CG2 VAL A 39 -1.919 8.119 -4.265 1.00 0.00 C ATOM 0 H VAL A 39 -3.985 6.262 -2.939 1.00 0.00 H new ATOM 0 HA VAL A 39 -1.172 5.595 -3.445 1.00 0.00 H new ATOM 0 HB VAL A 39 -2.364 8.063 -2.179 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -0.100 8.969 -2.497 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -0.103 7.547 -1.427 1.00 0.00 H new ATOM 0 HG13 VAL A 39 0.435 7.388 -3.116 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -1.732 9.193 -4.280 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -1.251 7.625 -4.970 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -2.953 7.927 -4.550 1.00 0.00 H new ATOM 607 N VAL A 40 -0.827 4.630 -1.258 1.00 0.00 N ATOM 608 CA VAL A 40 -0.560 3.932 -0.028 1.00 0.00 C ATOM 609 C VAL A 40 0.918 4.062 0.305 1.00 0.00 C ATOM 610 O VAL A 40 1.746 4.159 -0.595 1.00 0.00 O ATOM 611 CB VAL A 40 -0.917 2.412 -0.171 1.00 0.00 C ATOM 612 CG1 VAL A 40 -2.411 2.213 -0.381 1.00 0.00 C ATOM 613 CG2 VAL A 40 -0.156 1.790 -1.343 1.00 0.00 C ATOM 0 H VAL A 40 -0.208 4.356 -2.021 1.00 0.00 H new ATOM 0 HA VAL A 40 -1.169 4.367 0.764 1.00 0.00 H new ATOM 0 HB VAL A 40 -0.624 1.919 0.756 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -2.626 1.149 -0.477 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -2.955 2.618 0.472 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -2.723 2.729 -1.289 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -0.416 0.735 -1.427 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -0.425 2.305 -2.266 1.00 0.00 H new ATOM 0 HG23 VAL A 40 0.916 1.887 -1.173 1.00 0.00 H new ATOM 623 N GLN A 41 1.239 4.077 1.567 1.00 0.00 N ATOM 624 CA GLN A 41 2.621 4.164 1.987 1.00 0.00 C ATOM 625 C GLN A 41 2.982 2.926 2.775 1.00 0.00 C ATOM 626 O GLN A 41 2.228 2.509 3.657 1.00 0.00 O ATOM 627 CB GLN A 41 2.848 5.412 2.839 1.00 0.00 C ATOM 628 CG GLN A 41 4.301 5.668 3.238 1.00 0.00 C ATOM 629 CD GLN A 41 4.421 6.813 4.210 1.00 0.00 C ATOM 630 OE1 GLN A 41 4.374 6.613 5.420 1.00 0.00 O ATOM 631 NE2 GLN A 41 4.554 8.007 3.704 1.00 0.00 N ATOM 0 H GLN A 41 0.565 4.030 2.331 1.00 0.00 H new ATOM 0 HA GLN A 41 3.256 4.234 1.104 1.00 0.00 H new ATOM 0 HB2 GLN A 41 2.480 6.279 2.291 1.00 0.00 H new ATOM 0 HB3 GLN A 41 2.248 5.329 3.745 1.00 0.00 H new ATOM 0 HG2 GLN A 41 4.719 4.766 3.685 1.00 0.00 H new ATOM 0 HG3 GLN A 41 4.890 5.885 2.347 1.00 0.00 H new ATOM 0 HE21 GLN A 41 4.589 8.131 2.692 1.00 0.00 H new ATOM 0 HE22 GLN A 41 4.623 8.817 4.320 1.00 0.00 H new ATOM 640 N SER A 42 4.084 2.315 2.432 1.00 0.00 N ATOM 641 CA SER A 42 4.565 1.152 3.143 1.00 0.00 C ATOM 642 C SER A 42 5.474 1.603 4.284 1.00 0.00 C ATOM 643 O SER A 42 5.799 2.783 4.387 1.00 0.00 O ATOM 644 CB SER A 42 5.307 0.200 2.176 1.00 0.00 C ATOM 645 OG SER A 42 5.705 -1.005 2.822 1.00 0.00 O ATOM 0 H SER A 42 4.676 2.606 1.654 1.00 0.00 H new ATOM 0 HA SER A 42 3.723 0.602 3.563 1.00 0.00 H new ATOM 0 HB2 SER A 42 4.660 -0.037 1.331 1.00 0.00 H new ATOM 0 HB3 SER A 42 6.186 0.704 1.773 1.00 0.00 H new ATOM 0 HG SER A 42 4.988 -1.310 3.416 1.00 0.00 H new ATOM 651 N ASP A 43 5.922 0.651 5.107 1.00 0.00 N ATOM 652 CA ASP A 43 6.811 0.946 6.257 1.00 0.00 C ATOM 653 C ASP A 43 8.191 1.294 5.759 1.00 0.00 C ATOM 654 O ASP A 43 9.046 1.754 6.491 1.00 0.00 O ATOM 655 CB ASP A 43 6.906 -0.236 7.247 1.00 0.00 C ATOM 656 CG ASP A 43 5.623 -0.506 7.983 1.00 0.00 C ATOM 657 OD1 ASP A 43 5.341 0.152 8.998 1.00 0.00 O ATOM 658 OD2 ASP A 43 4.826 -1.360 7.544 1.00 0.00 O ATOM 0 H ASP A 43 5.688 -0.337 5.006 1.00 0.00 H new ATOM 0 HA ASP A 43 6.376 1.790 6.792 1.00 0.00 H new ATOM 0 HB2 ASP A 43 7.199 -1.133 6.702 1.00 0.00 H new ATOM 0 HB3 ASP A 43 7.695 -0.031 7.971 1.00 0.00 H new ATOM 663 N GLN A 44 8.377 1.066 4.482 1.00 0.00 N ATOM 664 CA GLN A 44 9.606 1.353 3.790 1.00 0.00 C ATOM 665 C GLN A 44 9.584 2.817 3.311 1.00 0.00 C ATOM 666 O GLN A 44 10.473 3.262 2.591 1.00 0.00 O ATOM 667 CB GLN A 44 9.709 0.427 2.594 1.00 0.00 C ATOM 668 CG GLN A 44 9.455 -1.038 2.924 1.00 0.00 C ATOM 669 CD GLN A 44 9.450 -1.885 1.687 1.00 0.00 C ATOM 670 OE1 GLN A 44 10.477 -2.436 1.289 1.00 0.00 O ATOM 671 NE2 GLN A 44 8.316 -1.937 1.033 1.00 0.00 N ATOM 0 H GLN A 44 7.657 0.665 3.881 1.00 0.00 H new ATOM 0 HA GLN A 44 10.460 1.203 4.451 1.00 0.00 H new ATOM 0 HB2 GLN A 44 8.994 0.748 1.836 1.00 0.00 H new ATOM 0 HB3 GLN A 44 10.703 0.524 2.156 1.00 0.00 H new ATOM 0 HG2 GLN A 44 10.223 -1.397 3.609 1.00 0.00 H new ATOM 0 HG3 GLN A 44 8.499 -1.136 3.438 1.00 0.00 H new ATOM 0 HE21 GLN A 44 7.492 -1.464 1.403 1.00 0.00 H new ATOM 0 HE22 GLN A 44 8.258 -2.450 0.154 1.00 0.00 H new ATOM 680 N GLY A 45 8.505 3.515 3.660 1.00 0.00 N ATOM 681 CA GLY A 45 8.346 4.927 3.375 1.00 0.00 C ATOM 682 C GLY A 45 7.922 5.241 1.964 1.00 0.00 C ATOM 683 O GLY A 45 7.782 6.408 1.610 1.00 0.00 O ATOM 0 H GLY A 45 7.712 3.105 4.154 1.00 0.00 H new ATOM 0 HA2 GLY A 45 7.608 5.342 4.062 1.00 0.00 H new ATOM 0 HA3 GLY A 45 9.290 5.433 3.577 1.00 0.00 H new ATOM 687 N ARG A 46 7.721 4.233 1.135 1.00 0.00 N ATOM 688 CA ARG A 46 7.272 4.487 -0.176 1.00 0.00 C ATOM 689 C ARG A 46 5.791 4.708 -0.202 1.00 0.00 C ATOM 690 O ARG A 46 5.019 3.801 0.124 1.00 0.00 O ATOM 691 CB ARG A 46 7.667 3.388 -1.150 1.00 0.00 C ATOM 692 CG ARG A 46 9.041 3.490 -1.685 1.00 0.00 C ATOM 693 CD ARG A 46 9.981 2.655 -0.917 1.00 0.00 C ATOM 694 NE ARG A 46 9.756 1.219 -1.124 1.00 0.00 N ATOM 695 CZ ARG A 46 10.657 0.267 -0.876 1.00 0.00 C ATOM 696 NH1 ARG A 46 11.826 0.576 -0.298 1.00 0.00 N ATOM 697 NH2 ARG A 46 10.384 -0.982 -1.162 1.00 0.00 N ATOM 0 H ARG A 46 7.866 3.250 1.364 1.00 0.00 H new ATOM 0 HA ARG A 46 7.768 5.400 -0.506 1.00 0.00 H new ATOM 0 HB2 ARG A 46 7.558 2.425 -0.651 1.00 0.00 H new ATOM 0 HB3 ARG A 46 6.967 3.395 -1.985 1.00 0.00 H new ATOM 0 HG2 ARG A 46 9.050 3.182 -2.731 1.00 0.00 H new ATOM 0 HG3 ARG A 46 9.368 4.529 -1.656 1.00 0.00 H new ATOM 0 HD2 ARG A 46 11.002 2.905 -1.205 1.00 0.00 H new ATOM 0 HD3 ARG A 46 9.883 2.886 0.144 1.00 0.00 H new ATOM 0 HE ARG A 46 8.846 0.929 -1.483 1.00 0.00 H new ATOM 0 HH11 ARG A 46 12.030 1.543 -0.045 1.00 0.00 H new ATOM 0 HH12 ARG A 46 12.511 -0.156 -0.111 1.00 0.00 H new ATOM 0 HH21 ARG A 46 9.483 -1.226 -1.574 1.00 0.00 H new ATOM 0 HH22 ARG A 46 11.072 -1.711 -0.973 1.00 0.00 H new ATOM 711 N GLU A 47 5.411 5.927 -0.493 1.00 0.00 N ATOM 712 CA GLU A 47 4.043 6.268 -0.726 1.00 0.00 C ATOM 713 C GLU A 47 3.876 6.232 -2.229 1.00 0.00 C ATOM 714 O GLU A 47 4.521 7.000 -2.947 1.00 0.00 O ATOM 715 CB GLU A 47 3.710 7.664 -0.182 1.00 0.00 C ATOM 716 CG GLU A 47 2.219 7.938 -0.177 1.00 0.00 C ATOM 717 CD GLU A 47 1.833 9.332 0.268 1.00 0.00 C ATOM 718 OE1 GLU A 47 2.229 9.740 1.365 1.00 0.00 O ATOM 719 OE2 GLU A 47 1.057 10.008 -0.475 1.00 0.00 O ATOM 0 H GLU A 47 6.055 6.714 -0.574 1.00 0.00 H new ATOM 0 HA GLU A 47 3.370 5.577 -0.218 1.00 0.00 H new ATOM 0 HB2 GLU A 47 4.098 7.759 0.832 1.00 0.00 H new ATOM 0 HB3 GLU A 47 4.214 8.417 -0.788 1.00 0.00 H new ATOM 0 HG2 GLU A 47 1.829 7.771 -1.181 1.00 0.00 H new ATOM 0 HG3 GLU A 47 1.733 7.215 0.478 1.00 0.00 H new ATOM 726 N PHE A 48 3.092 5.319 -2.708 1.00 0.00 N ATOM 727 CA PHE A 48 2.973 5.115 -4.123 1.00 0.00 C ATOM 728 C PHE A 48 1.544 4.858 -4.536 1.00 0.00 C ATOM 729 O PHE A 48 0.692 4.518 -3.711 1.00 0.00 O ATOM 730 CB PHE A 48 3.899 3.961 -4.588 1.00 0.00 C ATOM 731 CG PHE A 48 3.657 2.630 -3.902 1.00 0.00 C ATOM 732 CD1 PHE A 48 4.209 2.365 -2.658 1.00 0.00 C ATOM 733 CD2 PHE A 48 2.890 1.648 -4.507 1.00 0.00 C ATOM 734 CE1 PHE A 48 4.000 1.158 -2.030 1.00 0.00 C ATOM 735 CE2 PHE A 48 2.679 0.436 -3.881 1.00 0.00 C ATOM 736 CZ PHE A 48 3.234 0.193 -2.641 1.00 0.00 C ATOM 0 H PHE A 48 2.519 4.697 -2.138 1.00 0.00 H new ATOM 0 HA PHE A 48 3.291 6.034 -4.615 1.00 0.00 H new ATOM 0 HB2 PHE A 48 3.776 3.827 -5.663 1.00 0.00 H new ATOM 0 HB3 PHE A 48 4.935 4.256 -4.420 1.00 0.00 H new ATOM 0 HD1 PHE A 48 4.813 3.118 -2.174 1.00 0.00 H new ATOM 0 HD2 PHE A 48 2.453 1.832 -5.477 1.00 0.00 H new ATOM 0 HE1 PHE A 48 4.436 0.969 -1.060 1.00 0.00 H new ATOM 0 HE2 PHE A 48 2.079 -0.323 -4.362 1.00 0.00 H new ATOM 0 HZ PHE A 48 3.067 -0.755 -2.151 1.00 0.00 H new ATOM 746 N THR A 49 1.299 5.032 -5.808 1.00 0.00 N ATOM 747 CA THR A 49 0.017 4.810 -6.404 1.00 0.00 C ATOM 748 C THR A 49 -0.067 3.371 -6.906 1.00 0.00 C ATOM 749 O THR A 49 0.565 2.991 -7.897 1.00 0.00 O ATOM 750 CB THR A 49 -0.264 5.868 -7.539 1.00 0.00 C ATOM 751 OG1 THR A 49 -1.443 5.573 -8.327 1.00 0.00 O ATOM 752 CG2 THR A 49 0.947 6.090 -8.445 1.00 0.00 C ATOM 0 H THR A 49 2.008 5.341 -6.473 1.00 0.00 H new ATOM 0 HA THR A 49 -0.765 4.948 -5.658 1.00 0.00 H new ATOM 0 HB THR A 49 -0.464 6.798 -7.007 1.00 0.00 H new ATOM 0 HG1 THR A 49 -1.562 6.266 -9.010 1.00 0.00 H new ATOM 0 HG21 THR A 49 0.700 6.827 -9.209 1.00 0.00 H new ATOM 0 HG22 THR A 49 1.785 6.452 -7.850 1.00 0.00 H new ATOM 0 HG23 THR A 49 1.221 5.150 -8.923 1.00 0.00 H new ATOM 760 N ALA A 50 -0.810 2.588 -6.195 1.00 0.00 N ATOM 761 CA ALA A 50 -0.979 1.203 -6.488 1.00 0.00 C ATOM 762 C ALA A 50 -2.353 0.981 -7.058 1.00 0.00 C ATOM 763 O ALA A 50 -3.247 1.823 -6.907 1.00 0.00 O ATOM 764 CB ALA A 50 -0.801 0.382 -5.223 1.00 0.00 C ATOM 0 H ALA A 50 -1.329 2.901 -5.375 1.00 0.00 H new ATOM 0 HA ALA A 50 -0.231 0.890 -7.216 1.00 0.00 H new ATOM 0 HB1 ALA A 50 -0.931 -0.675 -5.454 1.00 0.00 H new ATOM 0 HB2 ALA A 50 0.199 0.545 -4.821 1.00 0.00 H new ATOM 0 HB3 ALA A 50 -1.543 0.686 -4.484 1.00 0.00 H new ATOM 770 N ARG A 51 -2.532 -0.131 -7.708 1.00 0.00 N ATOM 771 CA ARG A 51 -3.807 -0.468 -8.275 1.00 0.00 C ATOM 772 C ARG A 51 -4.685 -1.017 -7.175 1.00 0.00 C ATOM 773 O ARG A 51 -4.171 -1.592 -6.226 1.00 0.00 O ATOM 774 CB ARG A 51 -3.618 -1.498 -9.385 1.00 0.00 C ATOM 775 CG ARG A 51 -2.780 -0.975 -10.538 1.00 0.00 C ATOM 776 CD ARG A 51 -2.344 -2.091 -11.470 1.00 0.00 C ATOM 777 NE ARG A 51 -1.480 -1.590 -12.555 1.00 0.00 N ATOM 778 CZ ARG A 51 -0.132 -1.479 -12.486 1.00 0.00 C ATOM 779 NH1 ARG A 51 0.515 -1.712 -11.334 1.00 0.00 N ATOM 780 NH2 ARG A 51 0.560 -1.093 -13.565 1.00 0.00 N ATOM 0 H ARG A 51 -1.803 -0.828 -7.860 1.00 0.00 H new ATOM 0 HA ARG A 51 -4.279 0.413 -8.709 1.00 0.00 H new ATOM 0 HB2 ARG A 51 -3.143 -2.388 -8.971 1.00 0.00 H new ATOM 0 HB3 ARG A 51 -4.595 -1.803 -9.761 1.00 0.00 H new ATOM 0 HG2 ARG A 51 -3.353 -0.237 -11.098 1.00 0.00 H new ATOM 0 HG3 ARG A 51 -1.900 -0.465 -10.146 1.00 0.00 H new ATOM 0 HD2 ARG A 51 -1.810 -2.852 -10.901 1.00 0.00 H new ATOM 0 HD3 ARG A 51 -3.224 -2.572 -11.898 1.00 0.00 H new ATOM 0 HE ARG A 51 -1.932 -1.305 -13.424 1.00 0.00 H new ATOM 0 HH11 ARG A 51 -0.009 -1.976 -10.499 1.00 0.00 H new ATOM 0 HH12 ARG A 51 1.531 -1.626 -11.293 1.00 0.00 H new ATOM 0 HH21 ARG A 51 0.072 -0.883 -14.436 1.00 0.00 H new ATOM 0 HH22 ARG A 51 1.575 -1.008 -13.516 1.00 0.00 H new ATOM 794 N GLY A 52 -5.999 -0.888 -7.302 1.00 0.00 N ATOM 795 CA GLY A 52 -6.907 -1.408 -6.263 1.00 0.00 C ATOM 796 C GLY A 52 -6.974 -2.933 -6.233 1.00 0.00 C ATOM 797 O GLY A 52 -7.796 -3.528 -5.544 1.00 0.00 O ATOM 0 H GLY A 52 -6.462 -0.439 -8.092 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -6.579 -1.046 -5.289 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -7.908 -1.010 -6.431 1.00 0.00 H new ATOM 801 N ASN A 53 -6.134 -3.552 -7.014 1.00 0.00 N ATOM 802 CA ASN A 53 -5.977 -4.988 -7.017 1.00 0.00 C ATOM 803 C ASN A 53 -4.753 -5.324 -6.199 1.00 0.00 C ATOM 804 O ASN A 53 -4.641 -6.402 -5.643 1.00 0.00 O ATOM 805 CB ASN A 53 -5.797 -5.515 -8.445 1.00 0.00 C ATOM 806 CG ASN A 53 -6.972 -5.215 -9.360 1.00 0.00 C ATOM 807 OD1 ASN A 53 -6.798 -5.030 -10.547 1.00 0.00 O ATOM 808 ND2 ASN A 53 -8.166 -5.150 -8.815 1.00 0.00 N ATOM 0 H ASN A 53 -5.528 -3.070 -7.678 1.00 0.00 H new ATOM 0 HA ASN A 53 -6.868 -5.453 -6.595 1.00 0.00 H new ATOM 0 HB2 ASN A 53 -4.894 -5.079 -8.873 1.00 0.00 H new ATOM 0 HB3 ASN A 53 -5.643 -6.593 -8.408 1.00 0.00 H new ATOM 0 HD21 ASN A 53 -8.980 -4.939 -9.393 1.00 0.00 H new ATOM 0 HD22 ASN A 53 -8.279 -5.311 -7.814 1.00 0.00 H new ATOM 815 N GLN A 54 -3.882 -4.333 -6.069 1.00 0.00 N ATOM 816 CA GLN A 54 -2.602 -4.467 -5.382 1.00 0.00 C ATOM 817 C GLN A 54 -2.729 -4.122 -3.924 1.00 0.00 C ATOM 818 O GLN A 54 -1.823 -4.375 -3.152 1.00 0.00 O ATOM 819 CB GLN A 54 -1.550 -3.548 -6.013 1.00 0.00 C ATOM 820 CG GLN A 54 -0.954 -4.040 -7.313 1.00 0.00 C ATOM 821 CD GLN A 54 0.001 -3.026 -7.910 1.00 0.00 C ATOM 822 OE1 GLN A 54 -0.393 -2.192 -8.733 1.00 0.00 O ATOM 823 NE2 GLN A 54 1.226 -3.031 -7.462 1.00 0.00 N ATOM 0 H GLN A 54 -4.046 -3.398 -6.443 1.00 0.00 H new ATOM 0 HA GLN A 54 -2.291 -5.507 -5.480 1.00 0.00 H new ATOM 0 HB2 GLN A 54 -2.003 -2.572 -6.187 1.00 0.00 H new ATOM 0 HB3 GLN A 54 -0.743 -3.402 -5.295 1.00 0.00 H new ATOM 0 HG2 GLN A 54 -0.427 -4.978 -7.140 1.00 0.00 H new ATOM 0 HG3 GLN A 54 -1.753 -4.250 -8.024 1.00 0.00 H new ATOM 0 HE21 GLN A 54 1.518 -3.734 -6.783 1.00 0.00 H new ATOM 0 HE22 GLN A 54 1.892 -2.332 -7.791 1.00 0.00 H new ATOM 832 N VAL A 55 -3.836 -3.530 -3.561 1.00 0.00 N ATOM 833 CA VAL A 55 -4.056 -3.122 -2.190 1.00 0.00 C ATOM 834 C VAL A 55 -5.196 -3.903 -1.671 1.00 0.00 C ATOM 835 O VAL A 55 -6.254 -3.920 -2.286 1.00 0.00 O ATOM 836 CB VAL A 55 -4.449 -1.632 -2.067 1.00 0.00 C ATOM 837 CG1 VAL A 55 -4.458 -1.169 -0.614 1.00 0.00 C ATOM 838 CG2 VAL A 55 -3.610 -0.719 -2.948 1.00 0.00 C ATOM 0 H VAL A 55 -4.606 -3.317 -4.196 1.00 0.00 H new ATOM 0 HA VAL A 55 -3.128 -3.284 -1.642 1.00 0.00 H new ATOM 0 HB VAL A 55 -5.470 -1.555 -2.442 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -4.739 -0.117 -0.569 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -5.177 -1.761 -0.048 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -3.464 -1.298 -0.185 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -3.935 0.313 -2.816 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -2.560 -0.807 -2.668 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -3.733 -1.007 -3.992 1.00 0.00 H new ATOM 848 N ARG A 56 -4.992 -4.560 -0.583 1.00 0.00 N ATOM 849 CA ARG A 56 -6.000 -5.315 0.031 1.00 0.00 C ATOM 850 C ARG A 56 -5.996 -5.001 1.483 1.00 0.00 C ATOM 851 O ARG A 56 -4.925 -4.810 2.076 1.00 0.00 O ATOM 852 CB ARG A 56 -5.703 -6.775 -0.161 1.00 0.00 C ATOM 853 CG ARG A 56 -5.657 -7.191 -1.582 1.00 0.00 C ATOM 854 CD ARG A 56 -6.952 -7.703 -2.114 1.00 0.00 C ATOM 855 NE ARG A 56 -8.097 -6.782 -1.939 1.00 0.00 N ATOM 856 CZ ARG A 56 -8.501 -5.882 -2.861 1.00 0.00 C ATOM 857 NH1 ARG A 56 -7.854 -5.782 -4.025 1.00 0.00 N ATOM 858 NH2 ARG A 56 -9.525 -5.079 -2.617 1.00 0.00 N ATOM 0 H ARG A 56 -4.097 -4.581 -0.094 1.00 0.00 H new ATOM 0 HA ARG A 56 -6.972 -5.081 -0.404 1.00 0.00 H new ATOM 0 HB2 ARG A 56 -4.747 -7.007 0.308 1.00 0.00 H new ATOM 0 HB3 ARG A 56 -6.462 -7.362 0.356 1.00 0.00 H new ATOM 0 HG2 ARG A 56 -5.340 -6.342 -2.187 1.00 0.00 H new ATOM 0 HG3 ARG A 56 -4.899 -7.965 -1.697 1.00 0.00 H new ATOM 0 HD2 ARG A 56 -6.834 -7.917 -3.176 1.00 0.00 H new ATOM 0 HD3 ARG A 56 -7.184 -8.648 -1.622 1.00 0.00 H new ATOM 0 HE ARG A 56 -8.616 -6.830 -1.062 1.00 0.00 H new ATOM 0 HH11 ARG A 56 -7.055 -6.386 -4.218 1.00 0.00 H new ATOM 0 HH12 ARG A 56 -8.159 -5.102 -4.721 1.00 0.00 H new ATOM 0 HH21 ARG A 56 -10.017 -5.137 -1.725 1.00 0.00 H new ATOM 0 HH22 ARG A 56 -9.822 -4.403 -3.321 1.00 0.00 H new ATOM 872 N LEU A 57 -7.155 -4.914 2.032 1.00 0.00 N ATOM 873 CA LEU A 57 -7.348 -4.715 3.466 1.00 0.00 C ATOM 874 C LEU A 57 -6.748 -5.888 4.279 1.00 0.00 C ATOM 875 O LEU A 57 -6.224 -6.868 3.707 1.00 0.00 O ATOM 876 CB LEU A 57 -8.843 -4.562 3.811 1.00 0.00 C ATOM 877 CG LEU A 57 -9.713 -5.813 3.641 1.00 0.00 C ATOM 878 CD1 LEU A 57 -11.030 -5.648 4.375 1.00 0.00 C ATOM 879 CD2 LEU A 57 -9.990 -6.136 2.177 1.00 0.00 C ATOM 0 H LEU A 57 -8.027 -4.978 1.507 1.00 0.00 H new ATOM 0 HA LEU A 57 -6.828 -3.796 3.735 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -8.923 -4.229 4.846 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -9.258 -3.770 3.188 1.00 0.00 H new ATOM 0 HG LEU A 57 -9.151 -6.644 4.067 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -11.635 -6.545 4.243 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -10.838 -5.492 5.437 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -11.565 -4.788 3.973 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -10.610 -7.030 2.113 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -10.511 -5.299 1.712 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -9.047 -6.310 1.658 1.00 0.00 H new ATOM 891 N ILE A 58 -6.800 -5.787 5.590 1.00 0.00 N ATOM 892 CA ILE A 58 -6.309 -6.847 6.453 1.00 0.00 C ATOM 893 C ILE A 58 -7.235 -8.063 6.514 1.00 0.00 C ATOM 894 O ILE A 58 -8.064 -8.210 7.412 1.00 0.00 O ATOM 895 CB ILE A 58 -5.898 -6.387 7.870 1.00 0.00 C ATOM 896 CG1 ILE A 58 -6.983 -5.494 8.520 1.00 0.00 C ATOM 897 CG2 ILE A 58 -4.535 -5.707 7.842 1.00 0.00 C ATOM 898 CD1 ILE A 58 -6.675 -5.077 9.946 1.00 0.00 C ATOM 0 H ILE A 58 -7.178 -4.980 6.086 1.00 0.00 H new ATOM 0 HA ILE A 58 -5.389 -7.163 5.961 1.00 0.00 H new ATOM 0 HB ILE A 58 -5.810 -7.273 8.499 1.00 0.00 H new ATOM 0 HG12 ILE A 58 -7.113 -4.599 7.912 1.00 0.00 H new ATOM 0 HG13 ILE A 58 -7.933 -6.029 8.507 1.00 0.00 H new ATOM 0 HG21 ILE A 58 -4.265 -5.391 8.850 1.00 0.00 H new ATOM 0 HG22 ILE A 58 -3.787 -6.406 7.468 1.00 0.00 H new ATOM 0 HG23 ILE A 58 -4.576 -4.836 7.188 1.00 0.00 H new ATOM 0 HD11 ILE A 58 -7.485 -4.454 10.326 1.00 0.00 H new ATOM 0 HD12 ILE A 58 -6.576 -5.964 10.571 1.00 0.00 H new ATOM 0 HD13 ILE A 58 -5.743 -4.512 9.967 1.00 0.00 H new