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 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 X(o=0,f=0) USER MOD Single : A 42 SER OG : rot 40:sc= 0.978 USER MOD Single : A 44 GLN : amide:sc= -2.04 K(o=-2,f=-0.0043) USER MOD Single : A 49 THR OG1 : rot 37:sc= 0.673 USER MOD Single : A 53 ASN : amide:sc= -0.438 K(o=-0.44,f=-2.8!) USER MOD Single : A 54 GLN : amide:sc= 1.51 K(o=1.5,f=-5.7!) USER MOD ----------------------------------------------------------------- ATOM 137 N PRO A 10 -7.998 6.983 4.488 1.00 0.00 N ATOM 138 CA PRO A 10 -6.636 7.445 4.677 1.00 0.00 C ATOM 139 C PRO A 10 -6.234 7.413 6.159 1.00 0.00 C ATOM 140 O PRO A 10 -6.745 8.171 6.984 1.00 0.00 O ATOM 141 CB PRO A 10 -6.648 8.867 4.126 1.00 0.00 C ATOM 142 CG PRO A 10 -7.809 8.907 3.194 1.00 0.00 C ATOM 143 CD PRO A 10 -8.818 7.972 3.763 1.00 0.00 C ATOM 0 HA PRO A 10 -5.906 6.813 4.172 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -6.758 9.600 4.926 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -5.717 9.098 3.608 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -8.212 9.917 3.115 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -7.515 8.601 2.190 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -9.511 8.486 4.430 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -9.416 7.503 2.982 1.00 0.00 H new ATOM 151 N GLY A 11 -5.338 6.510 6.459 1.00 0.00 N ATOM 152 CA GLY A 11 -4.901 6.254 7.797 1.00 0.00 C ATOM 153 C GLY A 11 -4.900 4.761 8.089 1.00 0.00 C ATOM 154 O GLY A 11 -4.116 4.273 8.935 1.00 0.00 O ATOM 0 H GLY A 11 -4.884 5.921 5.761 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -3.899 6.658 7.940 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -5.555 6.767 8.502 1.00 0.00 H new ATOM 158 N ASP A 12 -5.722 4.023 7.348 1.00 0.00 N ATOM 159 CA ASP A 12 -5.901 2.588 7.562 1.00 0.00 C ATOM 160 C ASP A 12 -4.729 1.769 7.100 1.00 0.00 C ATOM 161 O ASP A 12 -3.819 2.274 6.432 1.00 0.00 O ATOM 162 CB ASP A 12 -7.183 2.069 6.930 1.00 0.00 C ATOM 163 CG ASP A 12 -8.402 2.345 7.770 1.00 0.00 C ATOM 164 OD1 ASP A 12 -8.484 1.785 8.878 1.00 0.00 O ATOM 165 OD2 ASP A 12 -9.291 3.095 7.310 1.00 0.00 O ATOM 0 H ASP A 12 -6.282 4.401 6.584 1.00 0.00 H new ATOM 0 HA ASP A 12 -5.975 2.470 8.643 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -7.311 2.529 5.950 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -7.094 0.995 6.769 1.00 0.00 H new ATOM 170 N VAL A 13 -4.740 0.508 7.452 1.00 0.00 N ATOM 171 CA VAL A 13 -3.661 -0.383 7.141 1.00 0.00 C ATOM 172 C VAL A 13 -4.145 -1.577 6.300 1.00 0.00 C ATOM 173 O VAL A 13 -5.169 -2.193 6.596 1.00 0.00 O ATOM 174 CB VAL A 13 -2.952 -0.850 8.449 1.00 0.00 C ATOM 175 CG1 VAL A 13 -3.882 -1.637 9.373 1.00 0.00 C ATOM 176 CG2 VAL A 13 -1.674 -1.617 8.159 1.00 0.00 C ATOM 0 H VAL A 13 -5.505 0.072 7.966 1.00 0.00 H new ATOM 0 HA VAL A 13 -2.933 0.157 6.536 1.00 0.00 H new ATOM 0 HB VAL A 13 -2.673 0.057 8.985 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -3.337 -1.937 10.268 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -4.728 -1.011 9.656 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -4.245 -2.524 8.854 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -1.213 -1.923 9.098 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -1.907 -2.500 7.564 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -0.984 -0.979 7.607 1.00 0.00 H new ATOM 186 N VAL A 14 -3.415 -1.860 5.245 1.00 0.00 N ATOM 187 CA VAL A 14 -3.697 -2.952 4.317 1.00 0.00 C ATOM 188 C VAL A 14 -2.382 -3.524 3.825 1.00 0.00 C ATOM 189 O VAL A 14 -1.304 -3.039 4.198 1.00 0.00 O ATOM 190 CB VAL A 14 -4.526 -2.475 3.067 1.00 0.00 C ATOM 191 CG1 VAL A 14 -5.950 -2.079 3.442 1.00 0.00 C ATOM 192 CG2 VAL A 14 -3.826 -1.310 2.365 1.00 0.00 C ATOM 0 H VAL A 14 -2.583 -1.326 4.994 1.00 0.00 H new ATOM 0 HA VAL A 14 -4.287 -3.697 4.851 1.00 0.00 H new ATOM 0 HB VAL A 14 -4.585 -3.321 2.382 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -6.485 -1.757 2.549 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -6.462 -2.935 3.882 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -5.923 -1.262 4.163 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -4.416 -0.996 1.504 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -3.724 -0.475 3.059 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -2.838 -1.627 2.031 1.00 0.00 H new ATOM 202 N LYS A 15 -2.466 -4.547 3.032 1.00 0.00 N ATOM 203 CA LYS A 15 -1.324 -5.116 2.386 1.00 0.00 C ATOM 204 C LYS A 15 -1.444 -4.870 0.913 1.00 0.00 C ATOM 205 O LYS A 15 -2.522 -5.083 0.315 1.00 0.00 O ATOM 206 CB LYS A 15 -1.215 -6.603 2.669 1.00 0.00 C ATOM 207 CG LYS A 15 -2.522 -7.337 2.552 1.00 0.00 C ATOM 208 CD LYS A 15 -2.330 -8.817 2.671 1.00 0.00 C ATOM 209 CE LYS A 15 -3.612 -9.538 2.363 1.00 0.00 C ATOM 210 NZ LYS A 15 -3.505 -11.001 2.520 1.00 0.00 N ATOM 0 H LYS A 15 -3.344 -5.018 2.812 1.00 0.00 H new ATOM 0 HA LYS A 15 -0.419 -4.647 2.773 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -0.497 -7.044 1.977 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -0.817 -6.745 3.674 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -3.205 -6.994 3.329 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -2.987 -7.105 1.594 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -1.548 -9.145 1.987 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -1.998 -9.067 3.678 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -4.398 -9.165 3.019 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -3.914 -9.309 1.341 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -4.419 -11.442 2.294 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -2.775 -11.367 1.876 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -3.245 -11.227 3.501 1.00 0.00 H new ATOM 224 N VAL A 16 -0.391 -4.389 0.338 1.00 0.00 N ATOM 225 CA VAL A 16 -0.362 -4.072 -1.057 1.00 0.00 C ATOM 226 C VAL A 16 0.863 -4.695 -1.664 1.00 0.00 C ATOM 227 O VAL A 16 1.947 -4.629 -1.088 1.00 0.00 O ATOM 228 CB VAL A 16 -0.336 -2.528 -1.298 1.00 0.00 C ATOM 229 CG1 VAL A 16 -0.336 -2.189 -2.784 1.00 0.00 C ATOM 230 CG2 VAL A 16 -1.504 -1.850 -0.604 1.00 0.00 C ATOM 0 H VAL A 16 0.485 -4.202 0.827 1.00 0.00 H new ATOM 0 HA VAL A 16 -1.267 -4.464 -1.522 1.00 0.00 H new ATOM 0 HB VAL A 16 0.592 -2.151 -0.868 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -0.318 -1.106 -2.910 1.00 0.00 H new ATOM 0 HG12 VAL A 16 0.544 -2.624 -3.257 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -1.235 -2.593 -3.249 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -1.463 -0.776 -0.787 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -2.440 -2.249 -0.994 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -1.449 -2.037 0.468 1.00 0.00 H new ATOM 240 N LEU A 17 0.702 -5.329 -2.780 1.00 0.00 N ATOM 241 CA LEU A 17 1.819 -5.904 -3.456 1.00 0.00 C ATOM 242 C LEU A 17 2.439 -4.830 -4.334 1.00 0.00 C ATOM 243 O LEU A 17 1.954 -4.521 -5.435 1.00 0.00 O ATOM 244 CB LEU A 17 1.424 -7.225 -4.187 1.00 0.00 C ATOM 245 CG LEU A 17 2.520 -8.034 -4.939 1.00 0.00 C ATOM 246 CD1 LEU A 17 2.025 -9.445 -5.200 1.00 0.00 C ATOM 247 CD2 LEU A 17 2.883 -7.399 -6.276 1.00 0.00 C ATOM 0 H LEU A 17 -0.196 -5.462 -3.244 1.00 0.00 H new ATOM 0 HA LEU A 17 2.588 -6.227 -2.755 1.00 0.00 H new ATOM 0 HB2 LEU A 17 0.977 -7.888 -3.447 1.00 0.00 H new ATOM 0 HB3 LEU A 17 0.644 -6.980 -4.908 1.00 0.00 H new ATOM 0 HG LEU A 17 3.407 -8.042 -4.305 1.00 0.00 H new ATOM 0 HD11 LEU A 17 2.795 -10.009 -5.727 1.00 0.00 H new ATOM 0 HD12 LEU A 17 1.802 -9.934 -4.252 1.00 0.00 H new ATOM 0 HD13 LEU A 17 1.122 -9.407 -5.809 1.00 0.00 H new ATOM 0 HD21 LEU A 17 3.651 -7.997 -6.766 1.00 0.00 H new ATOM 0 HD22 LEU A 17 1.998 -7.355 -6.910 1.00 0.00 H new ATOM 0 HD23 LEU A 17 3.260 -6.390 -6.109 1.00 0.00 H new ATOM 259 N GLU A 18 3.444 -4.208 -3.760 1.00 0.00 N ATOM 260 CA GLU A 18 4.195 -3.115 -4.342 1.00 0.00 C ATOM 261 C GLU A 18 4.885 -3.556 -5.624 1.00 0.00 C ATOM 262 O GLU A 18 4.634 -3.027 -6.704 1.00 0.00 O ATOM 263 CB GLU A 18 5.210 -2.646 -3.290 1.00 0.00 C ATOM 264 CG GLU A 18 6.190 -1.571 -3.716 1.00 0.00 C ATOM 265 CD GLU A 18 7.074 -1.159 -2.561 1.00 0.00 C ATOM 266 OE1 GLU A 18 7.784 -2.023 -2.025 1.00 0.00 O ATOM 267 OE2 GLU A 18 7.083 0.027 -2.168 1.00 0.00 O ATOM 0 H GLU A 18 3.777 -4.462 -2.830 1.00 0.00 H new ATOM 0 HA GLU A 18 3.532 -2.293 -4.614 1.00 0.00 H new ATOM 0 HB2 GLU A 18 4.657 -2.278 -2.425 1.00 0.00 H new ATOM 0 HB3 GLU A 18 5.781 -3.513 -2.958 1.00 0.00 H new ATOM 0 HG2 GLU A 18 6.805 -1.939 -4.537 1.00 0.00 H new ATOM 0 HG3 GLU A 18 5.645 -0.704 -4.090 1.00 0.00 H new ATOM 274 N SER A 19 5.730 -4.531 -5.504 1.00 0.00 N ATOM 275 CA SER A 19 6.450 -5.052 -6.617 1.00 0.00 C ATOM 276 C SER A 19 6.507 -6.564 -6.520 1.00 0.00 C ATOM 277 O SER A 19 6.517 -7.110 -5.422 1.00 0.00 O ATOM 278 CB SER A 19 7.846 -4.434 -6.658 1.00 0.00 C ATOM 279 OG SER A 19 7.768 -3.046 -6.905 1.00 0.00 O ATOM 0 H SER A 19 5.940 -4.992 -4.618 1.00 0.00 H new ATOM 0 HA SER A 19 5.943 -4.794 -7.547 1.00 0.00 H new ATOM 0 HB2 SER A 19 8.356 -4.612 -5.712 1.00 0.00 H new ATOM 0 HB3 SER A 19 8.440 -4.914 -7.436 1.00 0.00 H new ATOM 0 HG SER A 19 8.671 -2.666 -6.926 1.00 0.00 H new ATOM 285 N ALA A 20 6.541 -7.235 -7.665 1.00 0.00 N ATOM 286 CA ALA A 20 6.526 -8.705 -7.727 1.00 0.00 C ATOM 287 C ALA A 20 7.770 -9.330 -7.095 1.00 0.00 C ATOM 288 O ALA A 20 7.744 -10.465 -6.673 1.00 0.00 O ATOM 289 CB ALA A 20 6.368 -9.171 -9.168 1.00 0.00 C ATOM 0 H ALA A 20 6.580 -6.784 -8.579 1.00 0.00 H new ATOM 0 HA ALA A 20 5.670 -9.043 -7.143 1.00 0.00 H new ATOM 0 HB1 ALA A 20 6.359 -10.261 -9.199 1.00 0.00 H new ATOM 0 HB2 ALA A 20 5.431 -8.788 -9.574 1.00 0.00 H new ATOM 0 HB3 ALA A 20 7.201 -8.798 -9.764 1.00 0.00 H new ATOM 295 N ALA A 21 8.838 -8.562 -7.009 1.00 0.00 N ATOM 296 CA ALA A 21 10.088 -9.048 -6.433 1.00 0.00 C ATOM 297 C ALA A 21 10.151 -8.753 -4.934 1.00 0.00 C ATOM 298 O ALA A 21 11.173 -8.948 -4.298 1.00 0.00 O ATOM 299 CB ALA A 21 11.272 -8.410 -7.152 1.00 0.00 C ATOM 0 H ALA A 21 8.871 -7.595 -7.330 1.00 0.00 H new ATOM 0 HA ALA A 21 10.132 -10.129 -6.564 1.00 0.00 H new ATOM 0 HB1 ALA A 21 12.202 -8.777 -6.718 1.00 0.00 H new ATOM 0 HB2 ALA A 21 11.238 -8.670 -8.210 1.00 0.00 H new ATOM 0 HB3 ALA A 21 11.223 -7.327 -7.043 1.00 0.00 H new ATOM 305 N LEU A 22 9.046 -8.282 -4.389 1.00 0.00 N ATOM 306 CA LEU A 22 8.962 -7.944 -2.976 1.00 0.00 C ATOM 307 C LEU A 22 7.730 -8.594 -2.367 1.00 0.00 C ATOM 308 O LEU A 22 7.791 -9.192 -1.304 1.00 0.00 O ATOM 309 CB LEU A 22 8.921 -6.417 -2.786 1.00 0.00 C ATOM 310 CG LEU A 22 10.163 -5.640 -3.262 1.00 0.00 C ATOM 311 CD1 LEU A 22 9.946 -4.148 -3.125 1.00 0.00 C ATOM 312 CD2 LEU A 22 11.401 -6.062 -2.476 1.00 0.00 C ATOM 0 H LEU A 22 8.183 -8.122 -4.908 1.00 0.00 H new ATOM 0 HA LEU A 22 9.849 -8.322 -2.467 1.00 0.00 H new ATOM 0 HB2 LEU A 22 8.050 -6.029 -3.315 1.00 0.00 H new ATOM 0 HB3 LEU A 22 8.770 -6.207 -1.727 1.00 0.00 H new ATOM 0 HG LEU A 22 10.322 -5.875 -4.314 1.00 0.00 H new ATOM 0 HD11 LEU A 22 10.835 -3.618 -3.467 1.00 0.00 H new ATOM 0 HD12 LEU A 22 9.090 -3.848 -3.729 1.00 0.00 H new ATOM 0 HD13 LEU A 22 9.756 -3.902 -2.080 1.00 0.00 H new ATOM 0 HD21 LEU A 22 12.265 -5.500 -2.830 1.00 0.00 H new ATOM 0 HD22 LEU A 22 11.246 -5.860 -1.416 1.00 0.00 H new ATOM 0 HD23 LEU A 22 11.578 -7.128 -2.620 1.00 0.00 H new ATOM 324 N GLY A 23 6.617 -8.469 -3.054 1.00 0.00 N ATOM 325 CA GLY A 23 5.410 -9.087 -2.607 1.00 0.00 C ATOM 326 C GLY A 23 4.505 -8.122 -1.888 1.00 0.00 C ATOM 327 O GLY A 23 4.577 -6.902 -2.105 1.00 0.00 O ATOM 0 H GLY A 23 6.532 -7.943 -3.924 1.00 0.00 H new ATOM 0 HA2 GLY A 23 4.882 -9.508 -3.462 1.00 0.00 H new ATOM 0 HA3 GLY A 23 5.654 -9.916 -1.943 1.00 0.00 H new ATOM 331 N TRP A 24 3.633 -8.675 -1.088 1.00 0.00 N ATOM 332 CA TRP A 24 2.698 -7.931 -0.274 1.00 0.00 C ATOM 333 C TRP A 24 3.405 -7.253 0.881 1.00 0.00 C ATOM 334 O TRP A 24 3.903 -7.914 1.790 1.00 0.00 O ATOM 335 CB TRP A 24 1.610 -8.873 0.262 1.00 0.00 C ATOM 336 CG TRP A 24 0.814 -9.517 -0.821 1.00 0.00 C ATOM 337 CD1 TRP A 24 1.054 -10.718 -1.425 1.00 0.00 C ATOM 338 CD2 TRP A 24 -0.342 -8.979 -1.444 1.00 0.00 C ATOM 339 NE1 TRP A 24 0.114 -10.948 -2.395 1.00 0.00 N ATOM 340 CE2 TRP A 24 -0.755 -9.893 -2.428 1.00 0.00 C ATOM 341 CE3 TRP A 24 -1.066 -7.806 -1.264 1.00 0.00 C ATOM 342 CZ2 TRP A 24 -1.860 -9.667 -3.235 1.00 0.00 C ATOM 343 CZ3 TRP A 24 -2.161 -7.583 -2.064 1.00 0.00 C ATOM 344 CH2 TRP A 24 -2.547 -8.508 -3.041 1.00 0.00 C ATOM 0 H TRP A 24 3.548 -9.686 -0.979 1.00 0.00 H new ATOM 0 HA TRP A 24 2.240 -7.161 -0.895 1.00 0.00 H new ATOM 0 HB2 TRP A 24 2.075 -9.647 0.873 1.00 0.00 H new ATOM 0 HB3 TRP A 24 0.940 -8.312 0.914 1.00 0.00 H new ATOM 0 HD1 TRP A 24 1.864 -11.387 -1.175 1.00 0.00 H new ATOM 0 HE1 TRP A 24 0.070 -11.772 -2.995 1.00 0.00 H new ATOM 0 HE3 TRP A 24 -0.775 -7.087 -0.513 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 -2.163 -10.381 -3.986 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 -2.735 -6.677 -1.936 1.00 0.00 H new ATOM 0 HH2 TRP A 24 -3.410 -8.297 -3.655 1.00 0.00 H new ATOM 355 N VAL A 25 3.449 -5.955 0.840 1.00 0.00 N ATOM 356 CA VAL A 25 4.049 -5.184 1.888 1.00 0.00 C ATOM 357 C VAL A 25 2.942 -4.543 2.682 1.00 0.00 C ATOM 358 O VAL A 25 1.835 -4.323 2.153 1.00 0.00 O ATOM 359 CB VAL A 25 5.040 -4.088 1.354 1.00 0.00 C ATOM 360 CG1 VAL A 25 6.210 -4.727 0.619 1.00 0.00 C ATOM 361 CG2 VAL A 25 4.336 -3.083 0.444 1.00 0.00 C ATOM 0 H VAL A 25 3.068 -5.398 0.075 1.00 0.00 H new ATOM 0 HA VAL A 25 4.646 -5.852 2.509 1.00 0.00 H new ATOM 0 HB VAL A 25 5.419 -3.548 2.222 1.00 0.00 H new ATOM 0 HG11 VAL A 25 6.882 -3.948 0.259 1.00 0.00 H new ATOM 0 HG12 VAL A 25 6.750 -5.387 1.298 1.00 0.00 H new ATOM 0 HG13 VAL A 25 5.837 -5.304 -0.227 1.00 0.00 H new ATOM 0 HG21 VAL A 25 5.055 -2.342 0.096 1.00 0.00 H new ATOM 0 HG22 VAL A 25 3.909 -3.605 -0.412 1.00 0.00 H new ATOM 0 HG23 VAL A 25 3.541 -2.585 0.999 1.00 0.00 H new ATOM 371 N ARG A 26 3.191 -4.283 3.935 1.00 0.00 N ATOM 372 CA ARG A 26 2.203 -3.640 4.749 1.00 0.00 C ATOM 373 C ARG A 26 2.223 -2.171 4.415 1.00 0.00 C ATOM 374 O ARG A 26 3.305 -1.581 4.237 1.00 0.00 O ATOM 375 CB ARG A 26 2.463 -3.880 6.238 1.00 0.00 C ATOM 376 CG ARG A 26 1.347 -3.371 7.136 1.00 0.00 C ATOM 377 CD ARG A 26 1.596 -3.689 8.602 1.00 0.00 C ATOM 378 NE ARG A 26 2.717 -2.937 9.175 1.00 0.00 N ATOM 379 CZ ARG A 26 3.191 -3.090 10.422 1.00 0.00 C ATOM 380 NH1 ARG A 26 2.770 -4.113 11.187 1.00 0.00 N ATOM 381 NH2 ARG A 26 4.085 -2.240 10.893 1.00 0.00 N ATOM 0 H ARG A 26 4.065 -4.506 4.411 1.00 0.00 H new ATOM 0 HA ARG A 26 1.217 -4.057 4.542 1.00 0.00 H new ATOM 0 HB2 ARG A 26 2.597 -4.948 6.408 1.00 0.00 H new ATOM 0 HB3 ARG A 26 3.396 -3.393 6.519 1.00 0.00 H new ATOM 0 HG2 ARG A 26 1.247 -2.293 7.012 1.00 0.00 H new ATOM 0 HG3 ARG A 26 0.402 -3.816 6.825 1.00 0.00 H new ATOM 0 HD2 ARG A 26 0.693 -3.473 9.172 1.00 0.00 H new ATOM 0 HD3 ARG A 26 1.791 -4.756 8.707 1.00 0.00 H new ATOM 0 HE ARG A 26 3.172 -2.244 8.580 1.00 0.00 H new ATOM 0 HH11 ARG A 26 2.088 -4.777 10.821 1.00 0.00 H new ATOM 0 HH12 ARG A 26 3.133 -4.225 12.134 1.00 0.00 H new ATOM 0 HH21 ARG A 26 4.413 -1.470 10.310 1.00 0.00 H new ATOM 0 HH22 ARG A 26 4.447 -2.353 11.840 1.00 0.00 H new ATOM 395 N ALA A 27 1.068 -1.597 4.254 1.00 0.00 N ATOM 396 CA ALA A 27 0.984 -0.231 3.871 1.00 0.00 C ATOM 397 C ALA A 27 -0.177 0.472 4.527 1.00 0.00 C ATOM 398 O ALA A 27 -1.137 -0.152 4.998 1.00 0.00 O ATOM 399 CB ALA A 27 0.908 -0.112 2.357 1.00 0.00 C ATOM 0 H ALA A 27 0.170 -2.062 4.384 1.00 0.00 H new ATOM 0 HA ALA A 27 1.890 0.265 4.218 1.00 0.00 H new ATOM 0 HB1 ALA A 27 0.844 0.940 2.077 1.00 0.00 H new ATOM 0 HB2 ALA A 27 1.801 -0.552 1.912 1.00 0.00 H new ATOM 0 HB3 ALA A 27 0.025 -0.638 1.995 1.00 0.00 H new ATOM 405 N ARG A 28 -0.068 1.760 4.565 1.00 0.00 N ATOM 406 CA ARG A 28 -1.057 2.625 5.096 1.00 0.00 C ATOM 407 C ARG A 28 -1.737 3.291 3.963 1.00 0.00 C ATOM 408 O ARG A 28 -1.080 3.754 3.032 1.00 0.00 O ATOM 409 CB ARG A 28 -0.425 3.683 6.006 1.00 0.00 C ATOM 410 CG ARG A 28 0.084 3.152 7.329 1.00 0.00 C ATOM 411 CD ARG A 28 -1.072 2.673 8.184 1.00 0.00 C ATOM 412 NE ARG A 28 -0.637 2.165 9.486 1.00 0.00 N ATOM 413 CZ ARG A 28 -1.442 2.021 10.551 1.00 0.00 C ATOM 414 NH1 ARG A 28 -2.707 2.476 10.511 1.00 0.00 N ATOM 415 NH2 ARG A 28 -0.967 1.464 11.671 1.00 0.00 N ATOM 0 H ARG A 28 0.751 2.254 4.210 1.00 0.00 H new ATOM 0 HA ARG A 28 -1.765 2.048 5.691 1.00 0.00 H new ATOM 0 HB2 ARG A 28 0.403 4.153 5.475 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -1.161 4.462 6.201 1.00 0.00 H new ATOM 0 HG2 ARG A 28 0.781 2.332 7.155 1.00 0.00 H new ATOM 0 HG3 ARG A 28 0.635 3.933 7.854 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -1.773 3.494 8.334 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -1.611 1.888 7.653 1.00 0.00 H new ATOM 0 HE ARG A 28 0.343 1.903 9.591 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -3.058 2.933 9.669 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -3.315 2.364 11.322 1.00 0.00 H new ATOM 0 HH21 ARG A 28 0.003 1.151 11.713 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -1.575 1.353 12.483 1.00 0.00 H new ATOM 429 N VAL A 29 -3.024 3.309 4.012 1.00 0.00 N ATOM 430 CA VAL A 29 -3.802 3.961 3.011 1.00 0.00 C ATOM 431 C VAL A 29 -3.643 5.440 3.213 1.00 0.00 C ATOM 432 O VAL A 29 -4.052 5.959 4.219 1.00 0.00 O ATOM 433 CB VAL A 29 -5.300 3.569 3.103 1.00 0.00 C ATOM 434 CG1 VAL A 29 -6.100 4.218 1.987 1.00 0.00 C ATOM 435 CG2 VAL A 29 -5.471 2.056 3.068 1.00 0.00 C ATOM 0 H VAL A 29 -3.572 2.870 4.752 1.00 0.00 H new ATOM 0 HA VAL A 29 -3.456 3.658 2.023 1.00 0.00 H new ATOM 0 HB VAL A 29 -5.681 3.935 4.056 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -7.147 3.928 2.074 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -6.017 5.302 2.063 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -5.711 3.891 1.023 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -6.530 1.808 3.134 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -5.064 1.665 2.135 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -4.941 1.610 3.910 1.00 0.00 H new ATOM 445 N ILE A 30 -2.981 6.093 2.306 1.00 0.00 N ATOM 446 CA ILE A 30 -2.781 7.519 2.430 1.00 0.00 C ATOM 447 C ILE A 30 -3.883 8.226 1.751 1.00 0.00 C ATOM 448 O ILE A 30 -4.344 9.265 2.209 1.00 0.00 O ATOM 449 CB ILE A 30 -1.400 7.985 1.885 1.00 0.00 C ATOM 450 CG1 ILE A 30 -0.263 7.256 2.613 1.00 0.00 C ATOM 451 CG2 ILE A 30 -1.226 9.504 2.025 1.00 0.00 C ATOM 452 CD1 ILE A 30 -0.237 7.464 4.124 1.00 0.00 C ATOM 0 H ILE A 30 -2.569 5.671 1.474 1.00 0.00 H new ATOM 0 HA ILE A 30 -2.783 7.765 3.492 1.00 0.00 H new ATOM 0 HB ILE A 30 -1.362 7.736 0.824 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -0.344 6.189 2.408 1.00 0.00 H new ATOM 0 HG13 ILE A 30 0.688 7.589 2.198 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -0.251 9.796 1.635 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -2.009 10.013 1.463 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -1.294 9.783 3.077 1.00 0.00 H new ATOM 0 HD11 ILE A 30 0.599 6.912 4.553 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -0.122 8.525 4.343 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -1.170 7.104 4.557 1.00 0.00 H new ATOM 464 N ARG A 31 -4.344 7.672 0.674 1.00 0.00 N ATOM 465 CA ARG A 31 -5.334 8.252 -0.016 1.00 0.00 C ATOM 466 C ARG A 31 -6.056 7.209 -0.793 1.00 0.00 C ATOM 467 O ARG A 31 -5.491 6.177 -1.184 1.00 0.00 O ATOM 468 CB ARG A 31 -4.666 9.232 -0.862 1.00 0.00 C ATOM 469 CG ARG A 31 -4.835 9.087 -2.341 1.00 0.00 C ATOM 470 CD ARG A 31 -4.068 10.142 -3.092 1.00 0.00 C ATOM 471 NE ARG A 31 -2.637 10.179 -2.648 1.00 0.00 N ATOM 472 CZ ARG A 31 -1.731 11.161 -2.879 1.00 0.00 C ATOM 473 NH1 ARG A 31 -2.072 12.254 -3.574 1.00 0.00 N ATOM 474 NH2 ARG A 31 -0.506 11.056 -2.377 1.00 0.00 N ATOM 0 H ARG A 31 -4.005 6.792 0.285 1.00 0.00 H new ATOM 0 HA ARG A 31 -6.086 8.739 0.604 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -5.021 10.222 -0.577 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -3.600 9.200 -0.639 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -4.495 8.099 -2.652 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -5.893 9.155 -2.595 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -4.116 9.940 -4.162 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -4.529 11.117 -2.931 1.00 0.00 H new ATOM 0 HE ARG A 31 -2.308 9.376 -2.112 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -3.021 12.353 -3.935 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -1.383 12.987 -3.742 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -0.251 10.240 -1.821 1.00 0.00 H new ATOM 0 HH22 ARG A 31 0.180 11.792 -2.547 1.00 0.00 H new ATOM 575 N VAL A 38 -4.941 3.486 -6.255 1.00 0.00 N ATOM 576 CA VAL A 38 -4.966 3.497 -4.783 1.00 0.00 C ATOM 577 C VAL A 38 -3.596 4.061 -4.442 1.00 0.00 C ATOM 578 O VAL A 38 -2.654 3.861 -5.229 1.00 0.00 O ATOM 579 CB VAL A 38 -5.039 2.059 -4.130 1.00 0.00 C ATOM 580 CG1 VAL A 38 -5.123 2.160 -2.612 1.00 0.00 C ATOM 581 CG2 VAL A 38 -6.193 1.213 -4.657 1.00 0.00 C ATOM 0 HA VAL A 38 -5.837 4.043 -4.421 1.00 0.00 H new ATOM 0 HB VAL A 38 -4.117 1.552 -4.416 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -5.172 1.159 -2.183 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -4.240 2.675 -2.232 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -6.017 2.719 -2.333 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -6.184 0.239 -4.167 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -7.137 1.715 -4.448 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -6.084 1.078 -5.733 1.00 0.00 H new ATOM 591 N VAL A 39 -3.461 4.810 -3.375 1.00 0.00 N ATOM 592 CA VAL A 39 -2.151 5.329 -3.009 1.00 0.00 C ATOM 593 C VAL A 39 -1.886 5.007 -1.546 1.00 0.00 C ATOM 594 O VAL A 39 -2.682 5.370 -0.660 1.00 0.00 O ATOM 595 CB VAL A 39 -2.023 6.850 -3.263 1.00 0.00 C ATOM 596 CG1 VAL A 39 -0.590 7.277 -3.144 1.00 0.00 C ATOM 597 CG2 VAL A 39 -2.566 7.237 -4.624 1.00 0.00 C ATOM 0 H VAL A 39 -4.222 5.074 -2.750 1.00 0.00 H new ATOM 0 HA VAL A 39 -1.406 4.848 -3.642 1.00 0.00 H new ATOM 0 HB VAL A 39 -2.618 7.362 -2.506 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -0.514 8.349 -3.325 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -0.225 7.051 -2.142 1.00 0.00 H new ATOM 0 HG13 VAL A 39 0.011 6.741 -3.878 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -2.459 8.312 -4.766 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -2.010 6.711 -5.400 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -3.620 6.966 -4.686 1.00 0.00 H new ATOM 607 N VAL A 40 -0.790 4.333 -1.293 1.00 0.00 N ATOM 608 CA VAL A 40 -0.481 3.808 0.014 1.00 0.00 C ATOM 609 C VAL A 40 0.969 4.044 0.325 1.00 0.00 C ATOM 610 O VAL A 40 1.788 4.183 -0.575 1.00 0.00 O ATOM 611 CB VAL A 40 -0.762 2.270 0.092 1.00 0.00 C ATOM 612 CG1 VAL A 40 -2.246 1.960 -0.047 1.00 0.00 C ATOM 613 CG2 VAL A 40 0.022 1.529 -0.978 1.00 0.00 C ATOM 0 H VAL A 40 -0.080 4.132 -1.997 1.00 0.00 H new ATOM 0 HA VAL A 40 -1.117 4.321 0.736 1.00 0.00 H new ATOM 0 HB VAL A 40 -0.437 1.931 1.076 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -2.400 0.883 0.012 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -2.797 2.450 0.756 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -2.605 2.325 -1.009 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -0.186 0.461 -0.908 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -0.273 1.892 -1.962 1.00 0.00 H new ATOM 0 HG23 VAL A 40 1.088 1.701 -0.832 1.00 0.00 H new ATOM 623 N GLN A 41 1.273 4.090 1.570 1.00 0.00 N ATOM 624 CA GLN A 41 2.622 4.265 2.021 1.00 0.00 C ATOM 625 C GLN A 41 2.984 3.097 2.887 1.00 0.00 C ATOM 626 O GLN A 41 2.278 2.794 3.835 1.00 0.00 O ATOM 627 CB GLN A 41 2.745 5.574 2.790 1.00 0.00 C ATOM 628 CG GLN A 41 4.115 5.869 3.356 1.00 0.00 C ATOM 629 CD GLN A 41 4.130 7.150 4.154 1.00 0.00 C ATOM 630 OE1 GLN A 41 3.898 7.145 5.350 1.00 0.00 O ATOM 631 NE2 GLN A 41 4.393 8.250 3.501 1.00 0.00 N ATOM 0 H GLN A 41 0.589 4.007 2.322 1.00 0.00 H new ATOM 0 HA GLN A 41 3.305 4.312 1.173 1.00 0.00 H new ATOM 0 HB2 GLN A 41 2.460 6.392 2.128 1.00 0.00 H new ATOM 0 HB3 GLN A 41 2.027 5.563 3.610 1.00 0.00 H new ATOM 0 HG2 GLN A 41 4.431 5.042 3.991 1.00 0.00 H new ATOM 0 HG3 GLN A 41 4.837 5.940 2.542 1.00 0.00 H new ATOM 0 HE21 GLN A 41 4.583 8.216 2.499 1.00 0.00 H new ATOM 0 HE22 GLN A 41 4.409 9.144 3.993 1.00 0.00 H new ATOM 640 N SER A 42 4.043 2.420 2.542 1.00 0.00 N ATOM 641 CA SER A 42 4.482 1.279 3.305 1.00 0.00 C ATOM 642 C SER A 42 5.149 1.758 4.581 1.00 0.00 C ATOM 643 O SER A 42 5.433 2.953 4.731 1.00 0.00 O ATOM 644 CB SER A 42 5.458 0.413 2.475 1.00 0.00 C ATOM 645 OG SER A 42 5.764 -0.807 3.134 1.00 0.00 O ATOM 0 H SER A 42 4.624 2.638 1.732 1.00 0.00 H new ATOM 0 HA SER A 42 3.619 0.663 3.559 1.00 0.00 H new ATOM 0 HB2 SER A 42 5.018 0.200 1.501 1.00 0.00 H new ATOM 0 HB3 SER A 42 6.377 0.971 2.295 1.00 0.00 H new ATOM 0 HG SER A 42 4.955 -1.161 3.559 1.00 0.00 H new ATOM 651 N ASP A 43 5.458 0.819 5.464 1.00 0.00 N ATOM 652 CA ASP A 43 6.147 1.101 6.738 1.00 0.00 C ATOM 653 C ASP A 43 7.566 1.598 6.460 1.00 0.00 C ATOM 654 O ASP A 43 8.272 2.079 7.330 1.00 0.00 O ATOM 655 CB ASP A 43 6.193 -0.144 7.641 1.00 0.00 C ATOM 656 CG ASP A 43 4.842 -0.552 8.205 1.00 0.00 C ATOM 657 OD1 ASP A 43 4.536 -0.198 9.360 1.00 0.00 O ATOM 658 OD2 ASP A 43 4.082 -1.280 7.530 1.00 0.00 O ATOM 0 H ASP A 43 5.241 -0.168 5.326 1.00 0.00 H new ATOM 0 HA ASP A 43 5.585 1.874 7.263 1.00 0.00 H new ATOM 0 HB2 ASP A 43 6.604 -0.978 7.071 1.00 0.00 H new ATOM 0 HB3 ASP A 43 6.878 0.045 8.468 1.00 0.00 H new ATOM 663 N GLN A 44 7.955 1.457 5.208 1.00 0.00 N ATOM 664 CA GLN A 44 9.196 1.950 4.681 1.00 0.00 C ATOM 665 C GLN A 44 9.166 3.460 4.488 1.00 0.00 C ATOM 666 O GLN A 44 10.180 4.052 4.156 1.00 0.00 O ATOM 667 CB GLN A 44 9.481 1.280 3.342 1.00 0.00 C ATOM 668 CG GLN A 44 10.141 -0.079 3.438 1.00 0.00 C ATOM 669 CD GLN A 44 11.656 0.012 3.626 1.00 0.00 C ATOM 670 OE1 GLN A 44 12.382 -0.869 3.197 1.00 0.00 O ATOM 671 NE2 GLN A 44 12.147 1.097 4.192 1.00 0.00 N ATOM 0 H GLN A 44 7.388 0.976 4.510 1.00 0.00 H new ATOM 0 HA GLN A 44 9.981 1.715 5.400 1.00 0.00 H new ATOM 0 HB2 GLN A 44 8.542 1.175 2.798 1.00 0.00 H new ATOM 0 HB3 GLN A 44 10.120 1.937 2.752 1.00 0.00 H new ATOM 0 HG2 GLN A 44 9.708 -0.630 4.273 1.00 0.00 H new ATOM 0 HG3 GLN A 44 9.925 -0.648 2.534 1.00 0.00 H new ATOM 0 HE21 GLN A 44 11.517 1.819 4.543 1.00 0.00 H new ATOM 0 HE22 GLN A 44 13.156 1.214 4.279 1.00 0.00 H new ATOM 680 N GLY A 45 7.993 4.054 4.625 1.00 0.00 N ATOM 681 CA GLY A 45 7.852 5.485 4.485 1.00 0.00 C ATOM 682 C GLY A 45 7.637 5.909 3.047 1.00 0.00 C ATOM 683 O GLY A 45 7.396 7.076 2.763 1.00 0.00 O ATOM 0 H GLY A 45 7.124 3.562 4.834 1.00 0.00 H new ATOM 0 HA2 GLY A 45 7.011 5.825 5.090 1.00 0.00 H new ATOM 0 HA3 GLY A 45 8.744 5.975 4.875 1.00 0.00 H new ATOM 687 N ARG A 46 7.713 4.965 2.134 1.00 0.00 N ATOM 688 CA ARG A 46 7.550 5.258 0.768 1.00 0.00 C ATOM 689 C ARG A 46 6.092 5.120 0.342 1.00 0.00 C ATOM 690 O ARG A 46 5.447 4.093 0.611 1.00 0.00 O ATOM 691 CB ARG A 46 8.486 4.376 -0.057 1.00 0.00 C ATOM 692 CG ARG A 46 8.244 2.866 0.001 1.00 0.00 C ATOM 693 CD ARG A 46 9.413 2.133 -0.638 1.00 0.00 C ATOM 694 NE ARG A 46 9.216 0.688 -0.735 1.00 0.00 N ATOM 695 CZ ARG A 46 10.086 -0.253 -0.321 1.00 0.00 C ATOM 696 NH1 ARG A 46 11.228 0.096 0.297 1.00 0.00 N ATOM 697 NH2 ARG A 46 9.828 -1.525 -0.547 1.00 0.00 N ATOM 0 H ARG A 46 7.890 3.982 2.340 1.00 0.00 H new ATOM 0 HA ARG A 46 7.820 6.298 0.588 1.00 0.00 H new ATOM 0 HB2 ARG A 46 8.418 4.691 -1.098 1.00 0.00 H new ATOM 0 HB3 ARG A 46 9.508 4.569 0.269 1.00 0.00 H new ATOM 0 HG2 ARG A 46 8.125 2.547 1.036 1.00 0.00 H new ATOM 0 HG3 ARG A 46 7.319 2.616 -0.518 1.00 0.00 H new ATOM 0 HD2 ARG A 46 9.581 2.536 -1.637 1.00 0.00 H new ATOM 0 HD3 ARG A 46 10.315 2.330 -0.059 1.00 0.00 H new ATOM 0 HE ARG A 46 8.344 0.364 -1.153 1.00 0.00 H new ATOM 0 HH11 ARG A 46 11.442 1.081 0.456 1.00 0.00 H new ATOM 0 HH12 ARG A 46 11.881 -0.624 0.607 1.00 0.00 H new ATOM 0 HH21 ARG A 46 8.973 -1.793 -1.034 1.00 0.00 H new ATOM 0 HH22 ARG A 46 10.484 -2.242 -0.235 1.00 0.00 H new ATOM 711 N GLU A 47 5.573 6.176 -0.246 1.00 0.00 N ATOM 712 CA GLU A 47 4.230 6.199 -0.780 1.00 0.00 C ATOM 713 C GLU A 47 4.304 5.793 -2.235 1.00 0.00 C ATOM 714 O GLU A 47 5.191 6.238 -2.967 1.00 0.00 O ATOM 715 CB GLU A 47 3.609 7.606 -0.655 1.00 0.00 C ATOM 716 CG GLU A 47 2.188 7.674 -1.196 1.00 0.00 C ATOM 717 CD GLU A 47 1.561 9.054 -1.175 1.00 0.00 C ATOM 718 OE1 GLU A 47 2.164 10.007 -1.676 1.00 0.00 O ATOM 719 OE2 GLU A 47 0.390 9.177 -0.748 1.00 0.00 O ATOM 0 H GLU A 47 6.079 7.053 -0.368 1.00 0.00 H new ATOM 0 HA GLU A 47 3.598 5.510 -0.219 1.00 0.00 H new ATOM 0 HB2 GLU A 47 3.609 7.906 0.393 1.00 0.00 H new ATOM 0 HB3 GLU A 47 4.232 8.322 -1.191 1.00 0.00 H new ATOM 0 HG2 GLU A 47 2.188 7.307 -2.222 1.00 0.00 H new ATOM 0 HG3 GLU A 47 1.561 6.997 -0.615 1.00 0.00 H new ATOM 726 N PHE A 48 3.425 4.932 -2.631 1.00 0.00 N ATOM 727 CA PHE A 48 3.366 4.459 -3.972 1.00 0.00 C ATOM 728 C PHE A 48 1.922 4.259 -4.363 1.00 0.00 C ATOM 729 O PHE A 48 1.053 4.037 -3.505 1.00 0.00 O ATOM 730 CB PHE A 48 4.194 3.162 -4.156 1.00 0.00 C ATOM 731 CG PHE A 48 3.783 2.004 -3.276 1.00 0.00 C ATOM 732 CD1 PHE A 48 4.214 1.927 -1.960 1.00 0.00 C ATOM 733 CD2 PHE A 48 2.980 0.990 -3.771 1.00 0.00 C ATOM 734 CE1 PHE A 48 3.853 0.870 -1.160 1.00 0.00 C ATOM 735 CE2 PHE A 48 2.614 -0.071 -2.971 1.00 0.00 C ATOM 736 CZ PHE A 48 3.052 -0.131 -1.662 1.00 0.00 C ATOM 0 H PHE A 48 2.715 4.531 -2.019 1.00 0.00 H new ATOM 0 HA PHE A 48 3.811 5.204 -4.632 1.00 0.00 H new ATOM 0 HB2 PHE A 48 4.122 2.849 -5.198 1.00 0.00 H new ATOM 0 HB3 PHE A 48 5.242 3.389 -3.963 1.00 0.00 H new ATOM 0 HD1 PHE A 48 4.842 2.709 -1.559 1.00 0.00 H new ATOM 0 HD2 PHE A 48 2.637 1.031 -4.794 1.00 0.00 H new ATOM 0 HE1 PHE A 48 4.198 0.824 -0.137 1.00 0.00 H new ATOM 0 HE2 PHE A 48 1.985 -0.855 -3.367 1.00 0.00 H new ATOM 0 HZ PHE A 48 2.767 -0.962 -1.034 1.00 0.00 H new ATOM 746 N THR A 49 1.652 4.352 -5.623 1.00 0.00 N ATOM 747 CA THR A 49 0.328 4.216 -6.093 1.00 0.00 C ATOM 748 C THR A 49 0.176 2.941 -6.938 1.00 0.00 C ATOM 749 O THR A 49 0.817 2.772 -7.989 1.00 0.00 O ATOM 750 CB THR A 49 -0.157 5.515 -6.816 1.00 0.00 C ATOM 751 OG1 THR A 49 -1.503 5.374 -7.299 1.00 0.00 O ATOM 752 CG2 THR A 49 0.782 5.940 -7.946 1.00 0.00 C ATOM 0 H THR A 49 2.347 4.524 -6.349 1.00 0.00 H new ATOM 0 HA THR A 49 -0.338 4.093 -5.239 1.00 0.00 H new ATOM 0 HB THR A 49 -0.142 6.309 -6.069 1.00 0.00 H new ATOM 0 HG1 THR A 49 -2.028 4.851 -6.657 1.00 0.00 H new ATOM 0 HG21 THR A 49 0.400 6.847 -8.415 1.00 0.00 H new ATOM 0 HG22 THR A 49 1.775 6.132 -7.541 1.00 0.00 H new ATOM 0 HG23 THR A 49 0.841 5.144 -8.689 1.00 0.00 H new ATOM 760 N ALA A 50 -0.651 2.048 -6.446 1.00 0.00 N ATOM 761 CA ALA A 50 -0.880 0.761 -7.054 1.00 0.00 C ATOM 762 C ALA A 50 -2.320 0.661 -7.531 1.00 0.00 C ATOM 763 O ALA A 50 -3.046 1.657 -7.547 1.00 0.00 O ATOM 764 CB ALA A 50 -0.572 -0.338 -6.043 1.00 0.00 C ATOM 0 H ALA A 50 -1.193 2.200 -5.596 1.00 0.00 H new ATOM 0 HA ALA A 50 -0.224 0.642 -7.916 1.00 0.00 H new ATOM 0 HB1 ALA A 50 -0.745 -1.312 -6.501 1.00 0.00 H new ATOM 0 HB2 ALA A 50 0.470 -0.263 -5.730 1.00 0.00 H new ATOM 0 HB3 ALA A 50 -1.221 -0.225 -5.174 1.00 0.00 H new ATOM 770 N ARG A 51 -2.712 -0.518 -7.944 1.00 0.00 N ATOM 771 CA ARG A 51 -4.069 -0.769 -8.407 1.00 0.00 C ATOM 772 C ARG A 51 -4.842 -1.443 -7.300 1.00 0.00 C ATOM 773 O ARG A 51 -4.238 -1.998 -6.390 1.00 0.00 O ATOM 774 CB ARG A 51 -4.053 -1.723 -9.602 1.00 0.00 C ATOM 775 CG ARG A 51 -3.309 -1.231 -10.828 1.00 0.00 C ATOM 776 CD ARG A 51 -3.240 -2.330 -11.877 1.00 0.00 C ATOM 777 NE ARG A 51 -2.487 -3.503 -11.381 1.00 0.00 N ATOM 778 CZ ARG A 51 -2.735 -4.787 -11.709 1.00 0.00 C ATOM 779 NH1 ARG A 51 -3.832 -5.106 -12.407 1.00 0.00 N ATOM 780 NH2 ARG A 51 -1.911 -5.752 -11.288 1.00 0.00 N ATOM 0 H ARG A 51 -2.105 -1.337 -7.972 1.00 0.00 H new ATOM 0 HA ARG A 51 -4.524 0.180 -8.692 1.00 0.00 H new ATOM 0 HB2 ARG A 51 -3.608 -2.666 -9.284 1.00 0.00 H new ATOM 0 HB3 ARG A 51 -5.083 -1.936 -9.887 1.00 0.00 H new ATOM 0 HG2 ARG A 51 -3.811 -0.356 -11.240 1.00 0.00 H new ATOM 0 HG3 ARG A 51 -2.302 -0.919 -10.551 1.00 0.00 H new ATOM 0 HD2 ARG A 51 -4.249 -2.634 -12.154 1.00 0.00 H new ATOM 0 HD3 ARG A 51 -2.764 -1.945 -12.779 1.00 0.00 H new ATOM 0 HE ARG A 51 -1.716 -3.325 -10.737 1.00 0.00 H new ATOM 0 HH11 ARG A 51 -4.485 -4.376 -12.693 1.00 0.00 H new ATOM 0 HH12 ARG A 51 -4.015 -6.079 -12.653 1.00 0.00 H new ATOM 0 HH21 ARG A 51 -1.097 -5.516 -10.720 1.00 0.00 H new ATOM 0 HH22 ARG A 51 -2.096 -6.724 -11.535 1.00 0.00 H new ATOM 794 N GLY A 52 -6.165 -1.467 -7.414 1.00 0.00 N ATOM 795 CA GLY A 52 -6.995 -2.174 -6.434 1.00 0.00 C ATOM 796 C GLY A 52 -6.863 -3.671 -6.580 1.00 0.00 C ATOM 797 O GLY A 52 -7.315 -4.437 -5.751 1.00 0.00 O ATOM 0 H GLY A 52 -6.685 -1.012 -8.164 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -6.703 -1.878 -5.426 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -8.038 -1.885 -6.562 1.00 0.00 H new ATOM 801 N ASN A 53 -6.198 -4.073 -7.638 1.00 0.00 N ATOM 802 CA ASN A 53 -5.934 -5.476 -7.909 1.00 0.00 C ATOM 803 C ASN A 53 -4.669 -5.899 -7.178 1.00 0.00 C ATOM 804 O ASN A 53 -4.240 -7.037 -7.257 1.00 0.00 O ATOM 805 CB ASN A 53 -5.721 -5.715 -9.411 1.00 0.00 C ATOM 806 CG ASN A 53 -6.885 -5.312 -10.293 1.00 0.00 C ATOM 807 OD1 ASN A 53 -6.680 -4.882 -11.427 1.00 0.00 O ATOM 808 ND2 ASN A 53 -8.097 -5.454 -9.807 1.00 0.00 N ATOM 0 H ASN A 53 -5.821 -3.437 -8.341 1.00 0.00 H new ATOM 0 HA ASN A 53 -6.793 -6.055 -7.570 1.00 0.00 H new ATOM 0 HB2 ASN A 53 -4.835 -5.165 -9.729 1.00 0.00 H new ATOM 0 HB3 ASN A 53 -5.513 -6.773 -9.570 1.00 0.00 H new ATOM 0 HD21 ASN A 53 -8.907 -5.204 -10.375 1.00 0.00 H new ATOM 0 HD22 ASN A 53 -8.228 -5.814 -8.862 1.00 0.00 H new ATOM 815 N GLN A 54 -4.064 -4.951 -6.505 1.00 0.00 N ATOM 816 CA GLN A 54 -2.832 -5.146 -5.785 1.00 0.00 C ATOM 817 C GLN A 54 -3.031 -4.875 -4.315 1.00 0.00 C ATOM 818 O GLN A 54 -2.069 -4.820 -3.559 1.00 0.00 O ATOM 819 CB GLN A 54 -1.776 -4.194 -6.345 1.00 0.00 C ATOM 820 CG GLN A 54 -1.152 -4.641 -7.648 1.00 0.00 C ATOM 821 CD GLN A 54 -0.339 -3.547 -8.299 1.00 0.00 C ATOM 822 OE1 GLN A 54 -0.853 -2.801 -9.142 1.00 0.00 O ATOM 823 NE2 GLN A 54 0.883 -3.385 -7.880 1.00 0.00 N ATOM 0 H GLN A 54 -4.425 -3.999 -6.442 1.00 0.00 H new ATOM 0 HA GLN A 54 -2.506 -6.179 -5.904 1.00 0.00 H new ATOM 0 HB2 GLN A 54 -2.231 -3.214 -6.492 1.00 0.00 H new ATOM 0 HB3 GLN A 54 -0.987 -4.071 -5.603 1.00 0.00 H new ATOM 0 HG2 GLN A 54 -0.513 -5.505 -7.465 1.00 0.00 H new ATOM 0 HG3 GLN A 54 -1.937 -4.964 -8.332 1.00 0.00 H new ATOM 0 HE21 GLN A 54 1.272 -4.021 -7.184 1.00 0.00 H new ATOM 0 HE22 GLN A 54 1.451 -2.622 -8.248 1.00 0.00 H new ATOM 832 N VAL A 55 -4.277 -4.744 -3.902 1.00 0.00 N ATOM 833 CA VAL A 55 -4.584 -4.376 -2.534 1.00 0.00 C ATOM 834 C VAL A 55 -5.575 -5.336 -1.976 1.00 0.00 C ATOM 835 O VAL A 55 -6.534 -5.730 -2.643 1.00 0.00 O ATOM 836 CB VAL A 55 -5.158 -2.924 -2.403 1.00 0.00 C ATOM 837 CG1 VAL A 55 -5.364 -2.518 -0.944 1.00 0.00 C ATOM 838 CG2 VAL A 55 -4.302 -1.901 -3.133 1.00 0.00 C ATOM 0 H VAL A 55 -5.094 -4.887 -4.496 1.00 0.00 H new ATOM 0 HA VAL A 55 -3.646 -4.408 -1.979 1.00 0.00 H new ATOM 0 HB VAL A 55 -6.136 -2.938 -2.884 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -5.763 -1.505 -0.901 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -6.066 -3.205 -0.471 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -4.410 -2.555 -0.418 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -4.739 -0.910 -3.014 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -3.295 -1.906 -2.716 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -4.258 -2.153 -4.192 1.00 0.00 H new ATOM 848 N ARG A 56 -5.328 -5.739 -0.777 1.00 0.00 N ATOM 849 CA ARG A 56 -6.173 -6.613 -0.093 1.00 0.00 C ATOM 850 C ARG A 56 -6.413 -6.093 1.277 1.00 0.00 C ATOM 851 O ARG A 56 -5.481 -5.715 1.996 1.00 0.00 O ATOM 852 CB ARG A 56 -5.548 -7.955 -0.040 1.00 0.00 C ATOM 853 CG ARG A 56 -5.448 -8.624 -1.391 1.00 0.00 C ATOM 854 CD ARG A 56 -6.789 -9.138 -1.881 1.00 0.00 C ATOM 855 NE ARG A 56 -7.438 -10.055 -0.920 1.00 0.00 N ATOM 856 CZ ARG A 56 -8.743 -10.027 -0.585 1.00 0.00 C ATOM 857 NH1 ARG A 56 -9.545 -9.063 -1.063 1.00 0.00 N ATOM 858 NH2 ARG A 56 -9.235 -10.951 0.216 1.00 0.00 N ATOM 0 H ARG A 56 -4.507 -5.453 -0.244 1.00 0.00 H new ATOM 0 HA ARG A 56 -7.129 -6.691 -0.610 1.00 0.00 H new ATOM 0 HB2 ARG A 56 -4.549 -7.866 0.388 1.00 0.00 H new ATOM 0 HB3 ARG A 56 -6.126 -8.591 0.630 1.00 0.00 H new ATOM 0 HG2 ARG A 56 -5.046 -7.916 -2.116 1.00 0.00 H new ATOM 0 HG3 ARG A 56 -4.743 -9.453 -1.332 1.00 0.00 H new ATOM 0 HD2 ARG A 56 -7.449 -8.292 -2.071 1.00 0.00 H new ATOM 0 HD3 ARG A 56 -6.650 -9.654 -2.831 1.00 0.00 H new ATOM 0 HE ARG A 56 -6.853 -10.763 -0.476 1.00 0.00 H new ATOM 0 HH11 ARG A 56 -9.168 -8.347 -1.683 1.00 0.00 H new ATOM 0 HH12 ARG A 56 -10.532 -9.047 -0.806 1.00 0.00 H new ATOM 0 HH21 ARG A 56 -8.628 -11.685 0.581 1.00 0.00 H new ATOM 0 HH22 ARG A 56 -10.222 -10.932 0.471 1.00 0.00 H new ATOM 872 N LEU A 57 -7.637 -6.040 1.605 1.00 0.00 N ATOM 873 CA LEU A 57 -8.082 -5.585 2.879 1.00 0.00 C ATOM 874 C LEU A 57 -8.416 -6.770 3.757 1.00 0.00 C ATOM 875 O LEU A 57 -8.953 -7.758 3.258 1.00 0.00 O ATOM 876 CB LEU A 57 -9.260 -4.599 2.700 1.00 0.00 C ATOM 877 CG LEU A 57 -10.419 -5.048 1.786 1.00 0.00 C ATOM 878 CD1 LEU A 57 -11.415 -5.961 2.494 1.00 0.00 C ATOM 879 CD2 LEU A 57 -11.113 -3.860 1.147 1.00 0.00 C ATOM 0 H LEU A 57 -8.395 -6.319 0.982 1.00 0.00 H new ATOM 0 HA LEU A 57 -7.290 -5.035 3.387 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -9.671 -4.381 3.686 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -8.862 -3.664 2.307 1.00 0.00 H new ATOM 0 HG LEU A 57 -9.970 -5.643 0.991 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -12.207 -6.243 1.800 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -10.902 -6.857 2.843 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -11.849 -5.436 3.345 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -11.924 -4.212 0.510 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -11.518 -3.213 1.925 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -10.396 -3.300 0.546 1.00 0.00 H new ATOM 891 N ILE A 58 -8.021 -6.669 5.034 1.00 0.00 N ATOM 892 CA ILE A 58 -8.228 -7.653 6.080 1.00 0.00 C ATOM 893 C ILE A 58 -8.092 -9.114 5.646 1.00 0.00 C ATOM 894 O ILE A 58 -9.077 -9.823 5.419 1.00 0.00 O ATOM 895 CB ILE A 58 -9.477 -7.391 6.943 1.00 0.00 C ATOM 896 CG1 ILE A 58 -10.764 -7.297 6.102 1.00 0.00 C ATOM 897 CG2 ILE A 58 -9.276 -6.132 7.791 1.00 0.00 C ATOM 898 CD1 ILE A 58 -12.041 -7.172 6.911 1.00 0.00 C ATOM 0 H ILE A 58 -7.521 -5.847 5.373 1.00 0.00 H new ATOM 0 HA ILE A 58 -7.372 -7.496 6.737 1.00 0.00 H new ATOM 0 HB ILE A 58 -9.605 -8.247 7.606 1.00 0.00 H new ATOM 0 HG12 ILE A 58 -10.685 -6.437 5.437 1.00 0.00 H new ATOM 0 HG13 ILE A 58 -10.835 -8.183 5.471 1.00 0.00 H new ATOM 0 HG21 ILE A 58 -10.165 -5.956 8.397 1.00 0.00 H new ATOM 0 HG22 ILE A 58 -8.413 -6.266 8.443 1.00 0.00 H new ATOM 0 HG23 ILE A 58 -9.107 -5.276 7.137 1.00 0.00 H new ATOM 0 HD11 ILE A 58 -12.895 -7.112 6.236 1.00 0.00 H new ATOM 0 HD12 ILE A 58 -12.149 -8.043 7.557 1.00 0.00 H new ATOM 0 HD13 ILE A 58 -11.998 -6.271 7.522 1.00 0.00 H new