USER MOD reduce.3.24.130724 H: found=0, std=0, add=351, rem=0, adj=4 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= 0.523 K(o=0.52,f=-1.6) USER MOD Single : A 42 SER OG : rot 42:sc= 1.29 USER MOD Single : A 44 GLN :FLIP amide:sc= 0 F(o=-0.81,f=0) USER MOD Single : A 49 THR OG1 : rot 36:sc= 0.334 USER MOD Single : A 53 ASN : amide:sc= 0.48 K(o=0.48,f=-6.1!) USER MOD Single : A 54 GLN : amide:sc= 1.19 K(o=1.2,f=-3.8!) USER MOD ----------------------------------------------------------------- ATOM 137 N PRO A 10 -8.758 5.533 3.284 1.00 0.00 N ATOM 138 CA PRO A 10 -7.488 6.080 3.721 1.00 0.00 C ATOM 139 C PRO A 10 -7.369 6.018 5.244 1.00 0.00 C ATOM 140 O PRO A 10 -8.324 6.305 5.966 1.00 0.00 O ATOM 141 CB PRO A 10 -7.498 7.534 3.236 1.00 0.00 C ATOM 142 CG PRO A 10 -8.694 7.674 2.351 1.00 0.00 C ATOM 143 CD PRO A 10 -9.628 6.555 2.694 1.00 0.00 C ATOM 0 HA PRO A 10 -6.641 5.521 3.323 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -7.555 8.224 4.078 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -6.583 7.769 2.692 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -9.176 8.639 2.505 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -8.404 7.626 1.301 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -10.397 6.878 3.396 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -10.142 6.179 1.809 1.00 0.00 H new ATOM 151 N GLY A 11 -6.209 5.640 5.713 1.00 0.00 N ATOM 152 CA GLY A 11 -5.989 5.479 7.122 1.00 0.00 C ATOM 153 C GLY A 11 -6.011 4.020 7.522 1.00 0.00 C ATOM 154 O GLY A 11 -5.805 3.685 8.703 1.00 0.00 O ATOM 0 H GLY A 11 -5.396 5.437 5.131 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -5.029 5.918 7.394 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -6.756 6.021 7.676 1.00 0.00 H new ATOM 158 N ASP A 12 -6.217 3.155 6.543 1.00 0.00 N ATOM 159 CA ASP A 12 -6.306 1.707 6.760 1.00 0.00 C ATOM 160 C ASP A 12 -4.894 1.097 6.843 1.00 0.00 C ATOM 161 O ASP A 12 -3.899 1.709 6.374 1.00 0.00 O ATOM 162 CB ASP A 12 -7.064 1.061 5.596 1.00 0.00 C ATOM 163 CG ASP A 12 -7.749 -0.252 5.959 1.00 0.00 C ATOM 164 OD1 ASP A 12 -8.946 -0.383 5.661 1.00 0.00 O ATOM 165 OD2 ASP A 12 -7.101 -1.128 6.569 1.00 0.00 O ATOM 0 H ASP A 12 -6.329 3.431 5.568 1.00 0.00 H new ATOM 0 HA ASP A 12 -6.834 1.521 7.695 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -7.814 1.762 5.230 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -6.368 0.882 4.776 1.00 0.00 H new ATOM 170 N VAL A 13 -4.799 -0.062 7.438 1.00 0.00 N ATOM 171 CA VAL A 13 -3.570 -0.782 7.603 1.00 0.00 C ATOM 172 C VAL A 13 -3.625 -2.051 6.737 1.00 0.00 C ATOM 173 O VAL A 13 -4.222 -3.070 7.086 1.00 0.00 O ATOM 174 CB VAL A 13 -3.267 -1.068 9.111 1.00 0.00 C ATOM 175 CG1 VAL A 13 -4.366 -1.878 9.809 1.00 0.00 C ATOM 176 CG2 VAL A 13 -1.888 -1.689 9.303 1.00 0.00 C ATOM 0 H VAL A 13 -5.605 -0.545 7.834 1.00 0.00 H new ATOM 0 HA VAL A 13 -2.732 -0.175 7.261 1.00 0.00 H new ATOM 0 HB VAL A 13 -3.259 -0.096 9.605 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -4.092 -2.040 10.851 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -5.307 -1.330 9.762 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -4.481 -2.840 9.310 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -1.716 -1.872 10.364 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -1.835 -2.632 8.759 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -1.126 -1.008 8.924 1.00 0.00 H new ATOM 186 N VAL A 14 -2.995 -1.968 5.615 1.00 0.00 N ATOM 187 CA VAL A 14 -3.175 -2.939 4.578 1.00 0.00 C ATOM 188 C VAL A 14 -1.878 -3.601 4.177 1.00 0.00 C ATOM 189 O VAL A 14 -0.803 -3.290 4.698 1.00 0.00 O ATOM 190 CB VAL A 14 -3.773 -2.237 3.326 1.00 0.00 C ATOM 191 CG1 VAL A 14 -5.123 -1.625 3.638 1.00 0.00 C ATOM 192 CG2 VAL A 14 -2.826 -1.163 2.802 1.00 0.00 C ATOM 0 H VAL A 14 -2.337 -1.223 5.385 1.00 0.00 H new ATOM 0 HA VAL A 14 -3.843 -3.709 4.964 1.00 0.00 H new ATOM 0 HB VAL A 14 -3.905 -2.996 2.555 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -5.518 -1.141 2.745 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -5.811 -2.406 3.961 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -5.013 -0.887 4.432 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -3.266 -0.686 1.926 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -2.659 -0.415 3.577 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -1.875 -1.619 2.527 1.00 0.00 H new ATOM 202 N LYS A 15 -2.012 -4.523 3.277 1.00 0.00 N ATOM 203 CA LYS A 15 -0.931 -5.164 2.613 1.00 0.00 C ATOM 204 C LYS A 15 -1.073 -4.837 1.134 1.00 0.00 C ATOM 205 O LYS A 15 -2.194 -4.875 0.584 1.00 0.00 O ATOM 206 CB LYS A 15 -0.991 -6.674 2.836 1.00 0.00 C ATOM 207 CG LYS A 15 -2.355 -7.245 2.575 1.00 0.00 C ATOM 208 CD LYS A 15 -2.385 -8.738 2.621 1.00 0.00 C ATOM 209 CE LYS A 15 -3.775 -9.205 2.277 1.00 0.00 C ATOM 210 NZ LYS A 15 -3.941 -10.674 2.266 1.00 0.00 N ATOM 0 H LYS A 15 -2.925 -4.863 2.973 1.00 0.00 H new ATOM 0 HA LYS A 15 0.028 -4.818 2.998 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -0.266 -7.162 2.184 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -0.698 -6.897 3.862 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -3.054 -6.851 3.312 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -2.701 -6.911 1.597 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -1.663 -9.152 1.918 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -2.103 -9.091 3.613 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -4.476 -8.778 2.994 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -4.044 -8.814 1.296 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -4.924 -10.910 2.021 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -3.299 -11.091 1.562 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -3.718 -11.056 3.207 1.00 0.00 H new ATOM 224 N VAL A 16 0.001 -4.462 0.510 1.00 0.00 N ATOM 225 CA VAL A 16 -0.014 -4.115 -0.897 1.00 0.00 C ATOM 226 C VAL A 16 1.105 -4.820 -1.593 1.00 0.00 C ATOM 227 O VAL A 16 2.239 -4.789 -1.140 1.00 0.00 O ATOM 228 CB VAL A 16 0.134 -2.587 -1.124 1.00 0.00 C ATOM 229 CG1 VAL A 16 0.124 -2.232 -2.609 1.00 0.00 C ATOM 230 CG2 VAL A 16 -0.959 -1.851 -0.409 1.00 0.00 C ATOM 0 H VAL A 16 0.917 -4.385 0.952 1.00 0.00 H new ATOM 0 HA VAL A 16 -0.978 -4.423 -1.302 1.00 0.00 H new ATOM 0 HB VAL A 16 1.099 -2.284 -0.718 1.00 0.00 H new ATOM 0 HG11 VAL A 16 0.230 -1.153 -2.726 1.00 0.00 H new ATOM 0 HG12 VAL A 16 0.952 -2.734 -3.109 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -0.817 -2.555 -3.054 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -0.845 -0.780 -0.575 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -1.927 -2.177 -0.790 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -0.901 -2.061 0.659 1.00 0.00 H new ATOM 240 N LEU A 17 0.799 -5.458 -2.667 1.00 0.00 N ATOM 241 CA LEU A 17 1.810 -6.137 -3.411 1.00 0.00 C ATOM 242 C LEU A 17 2.344 -5.167 -4.432 1.00 0.00 C ATOM 243 O LEU A 17 1.697 -4.893 -5.428 1.00 0.00 O ATOM 244 CB LEU A 17 1.260 -7.459 -4.023 1.00 0.00 C ATOM 245 CG LEU A 17 2.234 -8.393 -4.797 1.00 0.00 C ATOM 246 CD1 LEU A 17 1.617 -9.771 -4.938 1.00 0.00 C ATOM 247 CD2 LEU A 17 2.550 -7.865 -6.193 1.00 0.00 C ATOM 0 H LEU A 17 -0.142 -5.526 -3.054 1.00 0.00 H new ATOM 0 HA LEU A 17 2.634 -6.453 -2.771 1.00 0.00 H new ATOM 0 HB2 LEU A 17 0.822 -8.040 -3.212 1.00 0.00 H new ATOM 0 HB3 LEU A 17 0.448 -7.195 -4.701 1.00 0.00 H new ATOM 0 HG LEU A 17 3.160 -8.435 -4.224 1.00 0.00 H new ATOM 0 HD11 LEU A 17 2.302 -10.423 -5.481 1.00 0.00 H new ATOM 0 HD12 LEU A 17 1.427 -10.188 -3.949 1.00 0.00 H new ATOM 0 HD13 LEU A 17 0.678 -9.695 -5.486 1.00 0.00 H new ATOM 0 HD21 LEU A 17 3.233 -8.550 -6.695 1.00 0.00 H new ATOM 0 HD22 LEU A 17 1.628 -7.785 -6.769 1.00 0.00 H new ATOM 0 HD23 LEU A 17 3.015 -6.882 -6.114 1.00 0.00 H new ATOM 259 N GLU A 18 3.485 -4.588 -4.133 1.00 0.00 N ATOM 260 CA GLU A 18 4.087 -3.607 -5.012 1.00 0.00 C ATOM 261 C GLU A 18 4.527 -4.256 -6.315 1.00 0.00 C ATOM 262 O GLU A 18 4.103 -3.875 -7.399 1.00 0.00 O ATOM 263 CB GLU A 18 5.275 -2.926 -4.337 1.00 0.00 C ATOM 264 CG GLU A 18 5.943 -1.884 -5.221 1.00 0.00 C ATOM 265 CD GLU A 18 7.052 -1.141 -4.538 1.00 0.00 C ATOM 266 OE1 GLU A 18 7.054 -1.047 -3.298 1.00 0.00 O ATOM 267 OE2 GLU A 18 7.920 -0.585 -5.230 1.00 0.00 O ATOM 0 H GLU A 18 4.018 -4.780 -3.285 1.00 0.00 H new ATOM 0 HA GLU A 18 3.336 -2.849 -5.234 1.00 0.00 H new ATOM 0 HB2 GLU A 18 4.939 -2.451 -3.415 1.00 0.00 H new ATOM 0 HB3 GLU A 18 6.009 -3.682 -4.057 1.00 0.00 H new ATOM 0 HG2 GLU A 18 6.339 -2.374 -6.111 1.00 0.00 H new ATOM 0 HG3 GLU A 18 5.192 -1.170 -5.558 1.00 0.00 H new ATOM 274 N SER A 19 5.367 -5.240 -6.198 1.00 0.00 N ATOM 275 CA SER A 19 5.886 -5.939 -7.330 1.00 0.00 C ATOM 276 C SER A 19 6.122 -7.391 -6.964 1.00 0.00 C ATOM 277 O SER A 19 6.215 -7.723 -5.781 1.00 0.00 O ATOM 278 CB SER A 19 7.169 -5.258 -7.813 1.00 0.00 C ATOM 279 OG SER A 19 6.890 -3.977 -8.334 1.00 0.00 O ATOM 0 H SER A 19 5.714 -5.582 -5.302 1.00 0.00 H new ATOM 0 HA SER A 19 5.167 -5.912 -8.149 1.00 0.00 H new ATOM 0 HB2 SER A 19 7.875 -5.174 -6.987 1.00 0.00 H new ATOM 0 HB3 SER A 19 7.646 -5.871 -8.578 1.00 0.00 H new ATOM 0 HG SER A 19 7.723 -3.558 -8.636 1.00 0.00 H new ATOM 285 N ALA A 20 6.217 -8.249 -7.972 1.00 0.00 N ATOM 286 CA ALA A 20 6.372 -9.698 -7.781 1.00 0.00 C ATOM 287 C ALA A 20 7.657 -10.063 -7.034 1.00 0.00 C ATOM 288 O ALA A 20 7.718 -11.074 -6.372 1.00 0.00 O ATOM 289 CB ALA A 20 6.322 -10.412 -9.125 1.00 0.00 C ATOM 0 H ALA A 20 6.189 -7.965 -8.951 1.00 0.00 H new ATOM 0 HA ALA A 20 5.540 -10.028 -7.159 1.00 0.00 H new ATOM 0 HB1 ALA A 20 6.438 -11.485 -8.972 1.00 0.00 H new ATOM 0 HB2 ALA A 20 5.364 -10.216 -9.606 1.00 0.00 H new ATOM 0 HB3 ALA A 20 7.129 -10.047 -9.761 1.00 0.00 H new ATOM 295 N ALA A 21 8.657 -9.206 -7.124 1.00 0.00 N ATOM 296 CA ALA A 21 9.942 -9.454 -6.471 1.00 0.00 C ATOM 297 C ALA A 21 9.956 -8.903 -5.044 1.00 0.00 C ATOM 298 O ALA A 21 10.983 -8.895 -4.387 1.00 0.00 O ATOM 299 CB ALA A 21 11.068 -8.839 -7.292 1.00 0.00 C ATOM 0 H ALA A 21 8.610 -8.329 -7.642 1.00 0.00 H new ATOM 0 HA ALA A 21 10.092 -10.532 -6.410 1.00 0.00 H new ATOM 0 HB1 ALA A 21 12.022 -9.028 -6.800 1.00 0.00 H new ATOM 0 HB2 ALA A 21 11.078 -9.285 -8.287 1.00 0.00 H new ATOM 0 HB3 ALA A 21 10.910 -7.764 -7.378 1.00 0.00 H new ATOM 305 N LEU A 22 8.809 -8.442 -4.584 1.00 0.00 N ATOM 306 CA LEU A 22 8.684 -7.883 -3.244 1.00 0.00 C ATOM 307 C LEU A 22 7.533 -8.546 -2.511 1.00 0.00 C ATOM 308 O LEU A 22 7.662 -8.945 -1.365 1.00 0.00 O ATOM 309 CB LEU A 22 8.460 -6.362 -3.306 1.00 0.00 C ATOM 310 CG LEU A 22 9.591 -5.524 -3.922 1.00 0.00 C ATOM 311 CD1 LEU A 22 9.184 -4.065 -3.994 1.00 0.00 C ATOM 312 CD2 LEU A 22 10.878 -5.668 -3.116 1.00 0.00 C ATOM 0 H LEU A 22 7.942 -8.442 -5.121 1.00 0.00 H new ATOM 0 HA LEU A 22 9.611 -8.073 -2.704 1.00 0.00 H new ATOM 0 HB2 LEU A 22 7.549 -6.175 -3.875 1.00 0.00 H new ATOM 0 HB3 LEU A 22 8.283 -6.002 -2.292 1.00 0.00 H new ATOM 0 HG LEU A 22 9.775 -5.893 -4.931 1.00 0.00 H new ATOM 0 HD11 LEU A 22 9.994 -3.482 -4.432 1.00 0.00 H new ATOM 0 HD12 LEU A 22 8.291 -3.966 -4.611 1.00 0.00 H new ATOM 0 HD13 LEU A 22 8.974 -3.696 -2.990 1.00 0.00 H new ATOM 0 HD21 LEU A 22 11.663 -5.065 -3.573 1.00 0.00 H new ATOM 0 HD22 LEU A 22 10.708 -5.328 -2.094 1.00 0.00 H new ATOM 0 HD23 LEU A 22 11.185 -6.714 -3.104 1.00 0.00 H new ATOM 324 N GLY A 23 6.410 -8.662 -3.188 1.00 0.00 N ATOM 325 CA GLY A 23 5.259 -9.271 -2.595 1.00 0.00 C ATOM 326 C GLY A 23 4.418 -8.258 -1.869 1.00 0.00 C ATOM 327 O GLY A 23 4.504 -7.051 -2.143 1.00 0.00 O ATOM 0 H GLY A 23 6.279 -8.340 -4.147 1.00 0.00 H new ATOM 0 HA2 GLY A 23 4.662 -9.755 -3.368 1.00 0.00 H new ATOM 0 HA3 GLY A 23 5.574 -10.050 -1.901 1.00 0.00 H new ATOM 331 N TRP A 24 3.589 -8.750 -0.991 1.00 0.00 N ATOM 332 CA TRP A 24 2.726 -7.938 -0.170 1.00 0.00 C ATOM 333 C TRP A 24 3.511 -7.265 0.955 1.00 0.00 C ATOM 334 O TRP A 24 3.991 -7.930 1.869 1.00 0.00 O ATOM 335 CB TRP A 24 1.602 -8.802 0.427 1.00 0.00 C ATOM 336 CG TRP A 24 0.682 -9.413 -0.590 1.00 0.00 C ATOM 337 CD1 TRP A 24 0.781 -10.647 -1.167 1.00 0.00 C ATOM 338 CD2 TRP A 24 -0.475 -8.802 -1.152 1.00 0.00 C ATOM 339 NE1 TRP A 24 -0.261 -10.839 -2.049 1.00 0.00 N ATOM 340 CE2 TRP A 24 -1.043 -9.713 -2.060 1.00 0.00 C ATOM 341 CE3 TRP A 24 -1.082 -7.571 -0.973 1.00 0.00 C ATOM 342 CZ2 TRP A 24 -2.200 -9.415 -2.788 1.00 0.00 C ATOM 343 CZ3 TRP A 24 -2.212 -7.278 -1.690 1.00 0.00 C ATOM 344 CH2 TRP A 24 -2.760 -8.195 -2.587 1.00 0.00 C ATOM 0 H TRP A 24 3.490 -9.751 -0.820 1.00 0.00 H new ATOM 0 HA TRP A 24 2.293 -7.161 -0.800 1.00 0.00 H new ATOM 0 HB2 TRP A 24 2.050 -9.600 1.020 1.00 0.00 H new ATOM 0 HB3 TRP A 24 1.013 -8.189 1.110 1.00 0.00 H new ATOM 0 HD1 TRP A 24 1.560 -11.366 -0.963 1.00 0.00 H new ATOM 0 HE1 TRP A 24 -0.423 -11.680 -2.602 1.00 0.00 H new ATOM 0 HE3 TRP A 24 -0.671 -6.853 -0.279 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 -2.629 -10.125 -3.480 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 -2.688 -6.318 -1.558 1.00 0.00 H new ATOM 0 HH2 TRP A 24 -3.652 -7.928 -3.135 1.00 0.00 H new ATOM 355 N VAL A 25 3.646 -5.968 0.868 1.00 0.00 N ATOM 356 CA VAL A 25 4.302 -5.186 1.892 1.00 0.00 C ATOM 357 C VAL A 25 3.233 -4.562 2.765 1.00 0.00 C ATOM 358 O VAL A 25 2.091 -4.391 2.319 1.00 0.00 O ATOM 359 CB VAL A 25 5.231 -4.059 1.299 1.00 0.00 C ATOM 360 CG1 VAL A 25 6.354 -4.665 0.471 1.00 0.00 C ATOM 361 CG2 VAL A 25 4.436 -3.064 0.450 1.00 0.00 C ATOM 0 H VAL A 25 3.303 -5.417 0.081 1.00 0.00 H new ATOM 0 HA VAL A 25 4.948 -5.850 2.467 1.00 0.00 H new ATOM 0 HB VAL A 25 5.663 -3.519 2.142 1.00 0.00 H new ATOM 0 HG11 VAL A 25 6.982 -3.869 0.072 1.00 0.00 H new ATOM 0 HG12 VAL A 25 6.956 -5.322 1.099 1.00 0.00 H new ATOM 0 HG13 VAL A 25 5.930 -5.240 -0.352 1.00 0.00 H new ATOM 0 HG21 VAL A 25 5.109 -2.301 0.058 1.00 0.00 H new ATOM 0 HG22 VAL A 25 3.962 -3.590 -0.378 1.00 0.00 H new ATOM 0 HG23 VAL A 25 3.671 -2.591 1.065 1.00 0.00 H new ATOM 371 N ARG A 26 3.568 -4.257 3.989 1.00 0.00 N ATOM 372 CA ARG A 26 2.634 -3.609 4.883 1.00 0.00 C ATOM 373 C ARG A 26 2.540 -2.158 4.463 1.00 0.00 C ATOM 374 O ARG A 26 3.560 -1.543 4.120 1.00 0.00 O ATOM 375 CB ARG A 26 3.121 -3.717 6.324 1.00 0.00 C ATOM 376 CG ARG A 26 2.171 -3.143 7.366 1.00 0.00 C ATOM 377 CD ARG A 26 2.830 -3.111 8.734 1.00 0.00 C ATOM 378 NE ARG A 26 1.895 -2.708 9.808 1.00 0.00 N ATOM 379 CZ ARG A 26 2.226 -1.927 10.856 1.00 0.00 C ATOM 380 NH1 ARG A 26 3.375 -1.259 10.864 1.00 0.00 N ATOM 381 NH2 ARG A 26 1.363 -1.770 11.875 1.00 0.00 N ATOM 0 H ARG A 26 4.484 -4.446 4.396 1.00 0.00 H new ATOM 0 HA ARG A 26 1.655 -4.086 4.830 1.00 0.00 H new ATOM 0 HB2 ARG A 26 3.298 -4.767 6.555 1.00 0.00 H new ATOM 0 HB3 ARG A 26 4.080 -3.206 6.407 1.00 0.00 H new ATOM 0 HG2 ARG A 26 1.872 -2.135 7.077 1.00 0.00 H new ATOM 0 HG3 ARG A 26 1.263 -3.745 7.408 1.00 0.00 H new ATOM 0 HD2 ARG A 26 3.235 -4.097 8.961 1.00 0.00 H new ATOM 0 HD3 ARG A 26 3.672 -2.419 8.711 1.00 0.00 H new ATOM 0 HE ARG A 26 0.934 -3.044 9.751 1.00 0.00 H new ATOM 0 HH11 ARG A 26 4.015 -1.335 10.073 1.00 0.00 H new ATOM 0 HH12 ARG A 26 3.617 -0.670 11.661 1.00 0.00 H new ATOM 0 HH21 ARG A 26 0.459 -2.242 11.855 1.00 0.00 H new ATOM 0 HH22 ARG A 26 1.613 -1.179 12.668 1.00 0.00 H new ATOM 395 N ALA A 27 1.351 -1.627 4.424 1.00 0.00 N ATOM 396 CA ALA A 27 1.180 -0.282 3.992 1.00 0.00 C ATOM 397 C ALA A 27 0.020 0.414 4.677 1.00 0.00 C ATOM 398 O ALA A 27 -0.840 -0.209 5.309 1.00 0.00 O ATOM 399 CB ALA A 27 1.031 -0.219 2.479 1.00 0.00 C ATOM 0 H ALA A 27 0.491 -2.109 4.687 1.00 0.00 H new ATOM 0 HA ALA A 27 2.081 0.258 4.282 1.00 0.00 H new ATOM 0 HB1 ALA A 27 0.901 0.818 2.169 1.00 0.00 H new ATOM 0 HB2 ALA A 27 1.924 -0.630 2.008 1.00 0.00 H new ATOM 0 HB3 ALA A 27 0.161 -0.800 2.175 1.00 0.00 H new ATOM 405 N ARG A 28 0.040 1.700 4.570 1.00 0.00 N ATOM 406 CA ARG A 28 -0.965 2.582 5.077 1.00 0.00 C ATOM 407 C ARG A 28 -1.582 3.266 3.889 1.00 0.00 C ATOM 408 O ARG A 28 -0.871 3.902 3.122 1.00 0.00 O ATOM 409 CB ARG A 28 -0.290 3.642 5.966 1.00 0.00 C ATOM 410 CG ARG A 28 0.459 3.077 7.168 1.00 0.00 C ATOM 411 CD ARG A 28 -0.498 2.625 8.250 1.00 0.00 C ATOM 412 NE ARG A 28 -1.184 3.781 8.868 1.00 0.00 N ATOM 413 CZ ARG A 28 -2.476 3.822 9.225 1.00 0.00 C ATOM 414 NH1 ARG A 28 -3.271 2.802 8.970 1.00 0.00 N ATOM 415 NH2 ARG A 28 -2.978 4.912 9.813 1.00 0.00 N ATOM 0 H ARG A 28 0.799 2.194 4.101 1.00 0.00 H new ATOM 0 HA ARG A 28 -1.713 2.043 5.658 1.00 0.00 H new ATOM 0 HB2 ARG A 28 0.407 4.217 5.357 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -1.051 4.337 6.322 1.00 0.00 H new ATOM 0 HG2 ARG A 28 1.077 2.237 6.852 1.00 0.00 H new ATOM 0 HG3 ARG A 28 1.132 3.835 7.569 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -1.236 1.944 7.826 1.00 0.00 H new ATOM 0 HD3 ARG A 28 0.047 2.070 9.014 1.00 0.00 H new ATOM 0 HE ARG A 28 -0.627 4.618 9.037 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -2.904 1.975 8.499 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -4.253 2.840 9.244 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -2.378 5.717 9.992 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -3.961 4.939 10.083 1.00 0.00 H new ATOM 429 N VAL A 29 -2.861 3.094 3.692 1.00 0.00 N ATOM 430 CA VAL A 29 -3.540 3.779 2.602 1.00 0.00 C ATOM 431 C VAL A 29 -3.598 5.232 2.949 1.00 0.00 C ATOM 432 O VAL A 29 -4.254 5.607 3.909 1.00 0.00 O ATOM 433 CB VAL A 29 -4.981 3.248 2.392 1.00 0.00 C ATOM 434 CG1 VAL A 29 -5.663 3.952 1.218 1.00 0.00 C ATOM 435 CG2 VAL A 29 -4.984 1.747 2.171 1.00 0.00 C ATOM 0 H VAL A 29 -3.458 2.493 4.261 1.00 0.00 H new ATOM 0 HA VAL A 29 -2.991 3.605 1.677 1.00 0.00 H new ATOM 0 HB VAL A 29 -5.543 3.466 3.300 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -6.672 3.559 1.095 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -5.712 5.023 1.415 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -5.091 3.776 0.307 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -6.008 1.403 2.027 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -4.393 1.508 1.287 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -4.553 1.250 3.040 1.00 0.00 H new ATOM 445 N ILE A 30 -2.866 6.036 2.226 1.00 0.00 N ATOM 446 CA ILE A 30 -2.883 7.443 2.487 1.00 0.00 C ATOM 447 C ILE A 30 -4.066 8.049 1.876 1.00 0.00 C ATOM 448 O ILE A 30 -4.774 8.821 2.521 1.00 0.00 O ATOM 449 CB ILE A 30 -1.579 8.197 2.070 1.00 0.00 C ATOM 450 CG1 ILE A 30 -0.387 7.694 2.896 1.00 0.00 C ATOM 451 CG2 ILE A 30 -1.737 9.721 2.236 1.00 0.00 C ATOM 452 CD1 ILE A 30 0.905 8.447 2.634 1.00 0.00 C ATOM 0 H ILE A 30 -2.258 5.742 1.461 1.00 0.00 H new ATOM 0 HA ILE A 30 -2.930 7.551 3.571 1.00 0.00 H new ATOM 0 HB ILE A 30 -1.394 7.991 1.016 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -0.633 7.772 3.955 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -0.230 6.637 2.682 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -0.813 10.217 1.938 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -2.556 10.072 1.609 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -1.953 9.953 3.279 1.00 0.00 H new ATOM 0 HD11 ILE A 30 1.700 8.033 3.255 1.00 0.00 H new ATOM 0 HD12 ILE A 30 1.177 8.348 1.583 1.00 0.00 H new ATOM 0 HD13 ILE A 30 0.767 9.501 2.876 1.00 0.00 H new ATOM 464 N ARG A 31 -4.340 7.691 0.658 1.00 0.00 N ATOM 465 CA ARG A 31 -5.358 8.293 0.022 1.00 0.00 C ATOM 466 C ARG A 31 -5.846 7.492 -1.125 1.00 0.00 C ATOM 467 O ARG A 31 -5.164 6.597 -1.652 1.00 0.00 O ATOM 468 CB ARG A 31 -4.805 9.578 -0.431 1.00 0.00 C ATOM 469 CG ARG A 31 -4.442 9.696 -1.914 1.00 0.00 C ATOM 470 CD ARG A 31 -3.726 10.980 -2.244 1.00 0.00 C ATOM 471 NE ARG A 31 -2.360 11.010 -1.647 1.00 0.00 N ATOM 472 CZ ARG A 31 -1.663 12.100 -1.272 1.00 0.00 C ATOM 473 NH1 ARG A 31 -2.226 13.319 -1.319 1.00 0.00 N ATOM 474 NH2 ARG A 31 -0.422 11.961 -0.821 1.00 0.00 N ATOM 0 H ARG A 31 -3.843 6.978 0.125 1.00 0.00 H new ATOM 0 HA ARG A 31 -6.222 8.416 0.675 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -5.528 10.359 -0.196 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -3.909 9.786 0.154 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -3.812 8.852 -2.197 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -5.351 9.629 -2.511 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -3.654 11.091 -3.326 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -4.305 11.826 -1.875 1.00 0.00 H new ATOM 0 HE ARG A 31 -1.904 10.108 -1.508 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -3.188 13.424 -1.640 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -1.691 14.139 -1.033 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -0.002 11.033 -0.760 1.00 0.00 H new ATOM 0 HH22 ARG A 31 0.112 12.782 -0.535 1.00 0.00 H new ATOM 575 N VAL A 38 -4.559 4.711 -6.416 1.00 0.00 N ATOM 576 CA VAL A 38 -4.506 4.596 -4.996 1.00 0.00 C ATOM 577 C VAL A 38 -3.058 4.730 -4.628 1.00 0.00 C ATOM 578 O VAL A 38 -2.181 4.346 -5.415 1.00 0.00 O ATOM 579 CB VAL A 38 -5.007 3.207 -4.496 1.00 0.00 C ATOM 580 CG1 VAL A 38 -5.028 3.131 -2.971 1.00 0.00 C ATOM 581 CG2 VAL A 38 -6.367 2.842 -5.081 1.00 0.00 C ATOM 0 HA VAL A 38 -5.145 5.355 -4.544 1.00 0.00 H new ATOM 0 HB VAL A 38 -4.291 2.469 -4.857 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -5.383 2.148 -2.661 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -4.022 3.292 -2.585 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -5.695 3.898 -2.578 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -6.675 1.867 -4.704 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -7.102 3.592 -4.789 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -6.298 2.806 -6.168 1.00 0.00 H new ATOM 591 N VAL A 39 -2.799 5.339 -3.523 1.00 0.00 N ATOM 592 CA VAL A 39 -1.472 5.427 -2.999 1.00 0.00 C ATOM 593 C VAL A 39 -1.437 5.006 -1.565 1.00 0.00 C ATOM 594 O VAL A 39 -2.342 5.328 -0.764 1.00 0.00 O ATOM 595 CB VAL A 39 -0.831 6.801 -3.139 1.00 0.00 C ATOM 596 CG1 VAL A 39 -0.322 7.043 -4.539 1.00 0.00 C ATOM 597 CG2 VAL A 39 -1.792 7.872 -2.747 1.00 0.00 C ATOM 0 H VAL A 39 -3.507 5.796 -2.948 1.00 0.00 H new ATOM 0 HA VAL A 39 -0.881 4.745 -3.610 1.00 0.00 H new ATOM 0 HB VAL A 39 0.025 6.829 -2.465 1.00 0.00 H new ATOM 0 HG11 VAL A 39 0.128 8.034 -4.596 1.00 0.00 H new ATOM 0 HG12 VAL A 39 0.425 6.290 -4.790 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -1.151 6.980 -5.244 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -1.315 8.846 -2.854 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -2.671 7.826 -3.390 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -2.094 7.728 -1.710 1.00 0.00 H new ATOM 607 N VAL A 40 -0.428 4.286 -1.250 1.00 0.00 N ATOM 608 CA VAL A 40 -0.225 3.751 0.054 1.00 0.00 C ATOM 609 C VAL A 40 1.211 4.018 0.451 1.00 0.00 C ATOM 610 O VAL A 40 2.077 4.143 -0.409 1.00 0.00 O ATOM 611 CB VAL A 40 -0.472 2.209 0.068 1.00 0.00 C ATOM 612 CG1 VAL A 40 -1.916 1.876 -0.303 1.00 0.00 C ATOM 613 CG2 VAL A 40 0.491 1.507 -0.896 1.00 0.00 C ATOM 0 H VAL A 40 0.309 4.041 -1.911 1.00 0.00 H new ATOM 0 HA VAL A 40 -0.923 4.220 0.748 1.00 0.00 H new ATOM 0 HB VAL A 40 -0.289 1.851 1.081 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -2.056 0.795 -0.284 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -2.592 2.342 0.413 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -2.131 2.253 -1.303 1.00 0.00 H new ATOM 0 HG21 VAL A 40 0.307 0.433 -0.876 1.00 0.00 H new ATOM 0 HG22 VAL A 40 0.333 1.883 -1.907 1.00 0.00 H new ATOM 0 HG23 VAL A 40 1.519 1.705 -0.592 1.00 0.00 H new ATOM 623 N GLN A 41 1.449 4.113 1.705 1.00 0.00 N ATOM 624 CA GLN A 41 2.766 4.333 2.216 1.00 0.00 C ATOM 625 C GLN A 41 3.157 3.143 3.048 1.00 0.00 C ATOM 626 O GLN A 41 2.432 2.758 3.950 1.00 0.00 O ATOM 627 CB GLN A 41 2.775 5.593 3.051 1.00 0.00 C ATOM 628 CG GLN A 41 4.118 5.996 3.627 1.00 0.00 C ATOM 629 CD GLN A 41 4.000 7.179 4.571 1.00 0.00 C ATOM 630 OE1 GLN A 41 2.996 7.347 5.248 1.00 0.00 O ATOM 631 NE2 GLN A 41 5.003 8.019 4.600 1.00 0.00 N ATOM 0 H GLN A 41 0.729 4.040 2.424 1.00 0.00 H new ATOM 0 HA GLN A 41 3.480 4.455 1.401 1.00 0.00 H new ATOM 0 HB2 GLN A 41 2.403 6.414 2.439 1.00 0.00 H new ATOM 0 HB3 GLN A 41 2.072 5.465 3.874 1.00 0.00 H new ATOM 0 HG2 GLN A 41 4.553 5.150 4.159 1.00 0.00 H new ATOM 0 HG3 GLN A 41 4.800 6.247 2.815 1.00 0.00 H new ATOM 0 HE21 GLN A 41 5.827 7.850 4.023 1.00 0.00 H new ATOM 0 HE22 GLN A 41 4.961 8.843 5.200 1.00 0.00 H new ATOM 640 N SER A 42 4.259 2.542 2.721 1.00 0.00 N ATOM 641 CA SER A 42 4.737 1.399 3.463 1.00 0.00 C ATOM 642 C SER A 42 5.495 1.889 4.692 1.00 0.00 C ATOM 643 O SER A 42 5.750 3.096 4.821 1.00 0.00 O ATOM 644 CB SER A 42 5.629 0.523 2.558 1.00 0.00 C ATOM 645 OG SER A 42 5.954 -0.714 3.159 1.00 0.00 O ATOM 0 H SER A 42 4.854 2.821 1.941 1.00 0.00 H new ATOM 0 HA SER A 42 3.899 0.785 3.794 1.00 0.00 H new ATOM 0 HB2 SER A 42 5.117 0.342 1.613 1.00 0.00 H new ATOM 0 HB3 SER A 42 6.547 1.063 2.324 1.00 0.00 H new ATOM 0 HG SER A 42 5.161 -1.080 3.603 1.00 0.00 H new ATOM 651 N ASP A 43 5.892 0.960 5.553 1.00 0.00 N ATOM 652 CA ASP A 43 6.622 1.242 6.815 1.00 0.00 C ATOM 653 C ASP A 43 7.955 1.922 6.528 1.00 0.00 C ATOM 654 O ASP A 43 8.568 2.530 7.392 1.00 0.00 O ATOM 655 CB ASP A 43 6.883 -0.058 7.597 1.00 0.00 C ATOM 656 CG ASP A 43 5.621 -0.810 7.945 1.00 0.00 C ATOM 657 OD1 ASP A 43 5.001 -1.367 7.028 1.00 0.00 O ATOM 658 OD2 ASP A 43 5.248 -0.873 9.140 1.00 0.00 O ATOM 0 H ASP A 43 5.720 -0.034 5.405 1.00 0.00 H new ATOM 0 HA ASP A 43 5.998 1.906 7.413 1.00 0.00 H new ATOM 0 HB2 ASP A 43 7.532 -0.705 7.006 1.00 0.00 H new ATOM 0 HB3 ASP A 43 7.420 0.180 8.515 1.00 0.00 H new ATOM 663 N GLN A 44 8.369 1.824 5.281 1.00 0.00 N ATOM 664 CA GLN A 44 9.587 2.426 4.785 1.00 0.00 C ATOM 665 C GLN A 44 9.387 3.936 4.538 1.00 0.00 C ATOM 666 O GLN A 44 10.272 4.609 4.038 1.00 0.00 O ATOM 667 CB GLN A 44 10.005 1.722 3.487 1.00 0.00 C ATOM 668 CG GLN A 44 10.278 0.228 3.665 1.00 0.00 C ATOM 669 CD GLN A 44 10.616 -0.498 2.367 1.00 0.00 C ATOM 670 OE1 GLN A 44 10.044 -0.069 1.263 1.00 0.00 O flip ATOM 671 NE2 GLN A 44 11.361 -1.454 2.365 1.00 0.00 N flip ATOM 0 H GLN A 44 7.853 1.310 4.567 1.00 0.00 H new ATOM 0 HA GLN A 44 10.374 2.309 5.531 1.00 0.00 H new ATOM 0 HB2 GLN A 44 9.220 1.854 2.742 1.00 0.00 H new ATOM 0 HB3 GLN A 44 10.901 2.203 3.094 1.00 0.00 H new ATOM 0 HG2 GLN A 44 11.103 0.100 4.366 1.00 0.00 H new ATOM 0 HG3 GLN A 44 9.402 -0.240 4.114 1.00 0.00 H new ATOM 0 HE21 GLN A 44 11.792 -1.767 3.235 1.00 0.00 H new ATOM 0 HE22 GLN A 44 11.557 -1.946 1.493 1.00 0.00 H new ATOM 680 N GLY A 45 8.183 4.428 4.836 1.00 0.00 N ATOM 681 CA GLY A 45 7.876 5.845 4.730 1.00 0.00 C ATOM 682 C GLY A 45 7.619 6.300 3.308 1.00 0.00 C ATOM 683 O GLY A 45 7.405 7.481 3.052 1.00 0.00 O ATOM 0 H GLY A 45 7.402 3.855 5.155 1.00 0.00 H new ATOM 0 HA2 GLY A 45 6.999 6.066 5.338 1.00 0.00 H new ATOM 0 HA3 GLY A 45 8.704 6.421 5.144 1.00 0.00 H new ATOM 687 N ARG A 46 7.571 5.366 2.409 1.00 0.00 N ATOM 688 CA ARG A 46 7.449 5.648 1.013 1.00 0.00 C ATOM 689 C ARG A 46 6.021 5.450 0.525 1.00 0.00 C ATOM 690 O ARG A 46 5.472 4.342 0.659 1.00 0.00 O ATOM 691 CB ARG A 46 8.391 4.698 0.304 1.00 0.00 C ATOM 692 CG ARG A 46 8.315 4.667 -1.197 1.00 0.00 C ATOM 693 CD ARG A 46 9.242 3.590 -1.678 1.00 0.00 C ATOM 694 NE ARG A 46 9.115 3.312 -3.104 1.00 0.00 N ATOM 695 CZ ARG A 46 8.704 2.120 -3.585 1.00 0.00 C ATOM 696 NH1 ARG A 46 8.265 1.187 -2.750 1.00 0.00 N ATOM 697 NH2 ARG A 46 8.702 1.877 -4.882 1.00 0.00 N ATOM 0 H ARG A 46 7.616 4.371 2.628 1.00 0.00 H new ATOM 0 HA ARG A 46 7.700 6.689 0.808 1.00 0.00 H new ATOM 0 HB2 ARG A 46 9.411 4.956 0.588 1.00 0.00 H new ATOM 0 HB3 ARG A 46 8.202 3.691 0.675 1.00 0.00 H new ATOM 0 HG2 ARG A 46 7.295 4.468 -1.524 1.00 0.00 H new ATOM 0 HG3 ARG A 46 8.601 5.632 -1.615 1.00 0.00 H new ATOM 0 HD2 ARG A 46 10.270 3.882 -1.462 1.00 0.00 H new ATOM 0 HD3 ARG A 46 9.046 2.675 -1.118 1.00 0.00 H new ATOM 0 HE ARG A 46 9.347 4.051 -3.767 1.00 0.00 H new ATOM 0 HH11 ARG A 46 8.239 1.372 -1.747 1.00 0.00 H new ATOM 0 HH12 ARG A 46 7.954 0.285 -3.111 1.00 0.00 H new ATOM 0 HH21 ARG A 46 9.014 2.595 -5.536 1.00 0.00 H new ATOM 0 HH22 ARG A 46 8.389 0.971 -5.231 1.00 0.00 H new ATOM 711 N GLU A 47 5.423 6.520 0.000 1.00 0.00 N ATOM 712 CA GLU A 47 4.118 6.442 -0.635 1.00 0.00 C ATOM 713 C GLU A 47 4.347 5.970 -2.074 1.00 0.00 C ATOM 714 O GLU A 47 5.317 6.394 -2.719 1.00 0.00 O ATOM 715 CB GLU A 47 3.392 7.829 -0.655 1.00 0.00 C ATOM 716 CG GLU A 47 1.974 7.764 -1.266 1.00 0.00 C ATOM 717 CD GLU A 47 1.245 9.113 -1.414 1.00 0.00 C ATOM 718 OE1 GLU A 47 0.692 9.625 -0.423 1.00 0.00 O ATOM 719 OE2 GLU A 47 1.137 9.631 -2.547 1.00 0.00 O ATOM 0 H GLU A 47 5.830 7.455 0.005 1.00 0.00 H new ATOM 0 HA GLU A 47 3.483 5.755 -0.075 1.00 0.00 H new ATOM 0 HB2 GLU A 47 3.325 8.212 0.363 1.00 0.00 H new ATOM 0 HB3 GLU A 47 3.993 8.539 -1.223 1.00 0.00 H new ATOM 0 HG2 GLU A 47 2.044 7.300 -2.250 1.00 0.00 H new ATOM 0 HG3 GLU A 47 1.362 7.108 -0.647 1.00 0.00 H new ATOM 726 N PHE A 48 3.538 5.061 -2.538 1.00 0.00 N ATOM 727 CA PHE A 48 3.605 4.606 -3.903 1.00 0.00 C ATOM 728 C PHE A 48 2.211 4.296 -4.404 1.00 0.00 C ATOM 729 O PHE A 48 1.301 4.023 -3.607 1.00 0.00 O ATOM 730 CB PHE A 48 4.574 3.408 -4.096 1.00 0.00 C ATOM 731 CG PHE A 48 4.243 2.150 -3.330 1.00 0.00 C ATOM 732 CD1 PHE A 48 4.729 1.954 -2.048 1.00 0.00 C ATOM 733 CD2 PHE A 48 3.471 1.153 -3.909 1.00 0.00 C ATOM 734 CE1 PHE A 48 4.451 0.792 -1.360 1.00 0.00 C ATOM 735 CE2 PHE A 48 3.186 -0.008 -3.223 1.00 0.00 C ATOM 736 CZ PHE A 48 3.678 -0.189 -1.947 1.00 0.00 C ATOM 0 H PHE A 48 2.811 4.612 -1.982 1.00 0.00 H new ATOM 0 HA PHE A 48 4.025 5.413 -4.504 1.00 0.00 H new ATOM 0 HB2 PHE A 48 4.608 3.163 -5.158 1.00 0.00 H new ATOM 0 HB3 PHE A 48 5.576 3.729 -3.810 1.00 0.00 H new ATOM 0 HD1 PHE A 48 5.332 2.719 -1.582 1.00 0.00 H new ATOM 0 HD2 PHE A 48 3.089 1.288 -4.910 1.00 0.00 H new ATOM 0 HE1 PHE A 48 4.838 0.650 -0.362 1.00 0.00 H new ATOM 0 HE2 PHE A 48 2.579 -0.774 -3.683 1.00 0.00 H new ATOM 0 HZ PHE A 48 3.458 -1.098 -1.407 1.00 0.00 H new ATOM 746 N THR A 49 2.035 4.347 -5.701 1.00 0.00 N ATOM 747 CA THR A 49 0.745 4.156 -6.291 1.00 0.00 C ATOM 748 C THR A 49 0.547 2.714 -6.736 1.00 0.00 C ATOM 749 O THR A 49 1.449 2.089 -7.294 1.00 0.00 O ATOM 750 CB THR A 49 0.489 5.164 -7.469 1.00 0.00 C ATOM 751 OG1 THR A 49 -0.836 4.989 -8.039 1.00 0.00 O ATOM 752 CG2 THR A 49 1.549 5.040 -8.561 1.00 0.00 C ATOM 0 H THR A 49 2.784 4.522 -6.371 1.00 0.00 H new ATOM 0 HA THR A 49 0.002 4.367 -5.522 1.00 0.00 H new ATOM 0 HB THR A 49 0.554 6.166 -7.044 1.00 0.00 H new ATOM 0 HG1 THR A 49 -1.470 4.760 -7.328 1.00 0.00 H new ATOM 0 HG21 THR A 49 1.336 5.753 -9.357 1.00 0.00 H new ATOM 0 HG22 THR A 49 2.532 5.249 -8.139 1.00 0.00 H new ATOM 0 HG23 THR A 49 1.536 4.029 -8.967 1.00 0.00 H new ATOM 760 N ALA A 50 -0.625 2.206 -6.461 1.00 0.00 N ATOM 761 CA ALA A 50 -1.006 0.873 -6.815 1.00 0.00 C ATOM 762 C ALA A 50 -2.480 0.882 -7.168 1.00 0.00 C ATOM 763 O ALA A 50 -3.148 1.909 -7.000 1.00 0.00 O ATOM 764 CB ALA A 50 -0.745 -0.068 -5.645 1.00 0.00 C ATOM 0 H ALA A 50 -1.356 2.724 -5.973 1.00 0.00 H new ATOM 0 HA ALA A 50 -0.423 0.524 -7.667 1.00 0.00 H new ATOM 0 HB1 ALA A 50 -1.037 -1.081 -5.921 1.00 0.00 H new ATOM 0 HB2 ALA A 50 0.316 -0.052 -5.395 1.00 0.00 H new ATOM 0 HB3 ALA A 50 -1.327 0.255 -4.782 1.00 0.00 H new ATOM 770 N ARG A 51 -2.979 -0.227 -7.669 1.00 0.00 N ATOM 771 CA ARG A 51 -4.395 -0.361 -7.984 1.00 0.00 C ATOM 772 C ARG A 51 -5.154 -0.788 -6.742 1.00 0.00 C ATOM 773 O ARG A 51 -4.570 -1.350 -5.829 1.00 0.00 O ATOM 774 CB ARG A 51 -4.610 -1.416 -9.079 1.00 0.00 C ATOM 775 CG ARG A 51 -4.168 -1.004 -10.473 1.00 0.00 C ATOM 776 CD ARG A 51 -4.277 -2.172 -11.460 1.00 0.00 C ATOM 777 NE ARG A 51 -5.628 -2.800 -11.482 1.00 0.00 N ATOM 778 CZ ARG A 51 -6.051 -3.709 -12.390 1.00 0.00 C ATOM 779 NH1 ARG A 51 -5.280 -4.019 -13.441 1.00 0.00 N ATOM 780 NH2 ARG A 51 -7.244 -4.301 -12.241 1.00 0.00 N ATOM 0 H ARG A 51 -2.424 -1.059 -7.870 1.00 0.00 H new ATOM 0 HA ARG A 51 -4.760 0.603 -8.338 1.00 0.00 H new ATOM 0 HB2 ARG A 51 -4.073 -2.322 -8.798 1.00 0.00 H new ATOM 0 HB3 ARG A 51 -5.669 -1.671 -9.112 1.00 0.00 H new ATOM 0 HG2 ARG A 51 -4.782 -0.173 -10.821 1.00 0.00 H new ATOM 0 HG3 ARG A 51 -3.138 -0.648 -10.440 1.00 0.00 H new ATOM 0 HD2 ARG A 51 -4.033 -1.817 -12.461 1.00 0.00 H new ATOM 0 HD3 ARG A 51 -3.536 -2.928 -11.200 1.00 0.00 H new ATOM 0 HE ARG A 51 -6.286 -2.522 -10.754 1.00 0.00 H new ATOM 0 HH11 ARG A 51 -4.372 -3.569 -13.558 1.00 0.00 H new ATOM 0 HH12 ARG A 51 -5.601 -4.705 -14.124 1.00 0.00 H new ATOM 0 HH21 ARG A 51 -7.834 -4.066 -11.443 1.00 0.00 H new ATOM 0 HH22 ARG A 51 -7.562 -4.986 -12.926 1.00 0.00 H new ATOM 794 N GLY A 52 -6.462 -0.571 -6.730 1.00 0.00 N ATOM 795 CA GLY A 52 -7.287 -1.007 -5.598 1.00 0.00 C ATOM 796 C GLY A 52 -7.354 -2.508 -5.486 1.00 0.00 C ATOM 797 O GLY A 52 -7.611 -3.056 -4.433 1.00 0.00 O ATOM 0 H GLY A 52 -6.975 -0.103 -7.477 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -6.881 -0.593 -4.675 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -8.295 -0.608 -5.710 1.00 0.00 H new ATOM 801 N ASN A 53 -7.040 -3.165 -6.570 1.00 0.00 N ATOM 802 CA ASN A 53 -7.056 -4.619 -6.634 1.00 0.00 C ATOM 803 C ASN A 53 -5.721 -5.169 -6.169 1.00 0.00 C ATOM 804 O ASN A 53 -5.515 -6.368 -6.106 1.00 0.00 O ATOM 805 CB ASN A 53 -7.289 -5.084 -8.076 1.00 0.00 C ATOM 806 CG ASN A 53 -8.594 -4.615 -8.687 1.00 0.00 C ATOM 807 OD1 ASN A 53 -8.655 -4.348 -9.899 1.00 0.00 O ATOM 808 ND2 ASN A 53 -9.625 -4.511 -7.892 1.00 0.00 N ATOM 0 H ASN A 53 -6.763 -2.714 -7.442 1.00 0.00 H new ATOM 0 HA ASN A 53 -7.859 -4.981 -5.992 1.00 0.00 H new ATOM 0 HB2 ASN A 53 -6.465 -4.730 -8.696 1.00 0.00 H new ATOM 0 HB3 ASN A 53 -7.262 -6.173 -8.101 1.00 0.00 H new ATOM 0 HD21 ASN A 53 -10.524 -4.200 -8.261 1.00 0.00 H new ATOM 0 HD22 ASN A 53 -9.531 -4.740 -6.903 1.00 0.00 H new ATOM 815 N GLN A 54 -4.829 -4.274 -5.849 1.00 0.00 N ATOM 816 CA GLN A 54 -3.471 -4.609 -5.510 1.00 0.00 C ATOM 817 C GLN A 54 -3.266 -4.323 -4.021 1.00 0.00 C ATOM 818 O GLN A 54 -2.179 -4.513 -3.465 1.00 0.00 O ATOM 819 CB GLN A 54 -2.593 -3.707 -6.361 1.00 0.00 C ATOM 820 CG GLN A 54 -1.180 -4.153 -6.587 1.00 0.00 C ATOM 821 CD GLN A 54 -0.447 -3.167 -7.473 1.00 0.00 C ATOM 822 OE1 GLN A 54 -1.062 -2.480 -8.309 1.00 0.00 O ATOM 823 NE2 GLN A 54 0.836 -3.095 -7.323 1.00 0.00 N ATOM 0 H GLN A 54 -5.027 -3.274 -5.815 1.00 0.00 H new ATOM 0 HA GLN A 54 -3.231 -5.656 -5.694 1.00 0.00 H new ATOM 0 HB2 GLN A 54 -3.071 -3.588 -7.333 1.00 0.00 H new ATOM 0 HB3 GLN A 54 -2.567 -2.722 -5.896 1.00 0.00 H new ATOM 0 HG2 GLN A 54 -0.664 -4.245 -5.631 1.00 0.00 H new ATOM 0 HG3 GLN A 54 -1.174 -5.140 -7.049 1.00 0.00 H new ATOM 0 HE21 GLN A 54 1.301 -3.676 -6.626 1.00 0.00 H new ATOM 0 HE22 GLN A 54 1.382 -2.457 -7.902 1.00 0.00 H new ATOM 832 N VAL A 55 -4.347 -3.895 -3.384 1.00 0.00 N ATOM 833 CA VAL A 55 -4.351 -3.512 -1.986 1.00 0.00 C ATOM 834 C VAL A 55 -5.393 -4.298 -1.307 1.00 0.00 C ATOM 835 O VAL A 55 -6.519 -4.424 -1.801 1.00 0.00 O ATOM 836 CB VAL A 55 -4.694 -2.009 -1.765 1.00 0.00 C ATOM 837 CG1 VAL A 55 -4.565 -1.594 -0.308 1.00 0.00 C ATOM 838 CG2 VAL A 55 -3.918 -1.082 -2.684 1.00 0.00 C ATOM 0 H VAL A 55 -5.258 -3.804 -3.834 1.00 0.00 H new ATOM 0 HA VAL A 55 -3.349 -3.692 -1.595 1.00 0.00 H new ATOM 0 HB VAL A 55 -5.744 -1.904 -2.037 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -4.815 -0.538 -0.207 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -5.246 -2.188 0.301 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -3.541 -1.758 0.028 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -4.201 -0.049 -2.482 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -2.849 -1.207 -2.509 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -4.146 -1.324 -3.722 1.00 0.00 H new ATOM 848 N ARG A 56 -5.036 -4.840 -0.206 1.00 0.00 N ATOM 849 CA ARG A 56 -5.904 -5.614 0.547 1.00 0.00 C ATOM 850 C ARG A 56 -5.719 -5.293 1.988 1.00 0.00 C ATOM 851 O ARG A 56 -4.600 -5.043 2.423 1.00 0.00 O ATOM 852 CB ARG A 56 -5.545 -7.041 0.353 1.00 0.00 C ATOM 853 CG ARG A 56 -5.636 -7.552 -1.062 1.00 0.00 C ATOM 854 CD ARG A 56 -7.033 -7.527 -1.641 1.00 0.00 C ATOM 855 NE ARG A 56 -8.090 -7.781 -0.647 1.00 0.00 N ATOM 856 CZ ARG A 56 -9.067 -6.887 -0.363 1.00 0.00 C ATOM 857 NH1 ARG A 56 -9.019 -5.655 -0.886 1.00 0.00 N ATOM 858 NH2 ARG A 56 -10.036 -7.193 0.482 1.00 0.00 N ATOM 0 H ARG A 56 -4.103 -4.746 0.195 1.00 0.00 H new ATOM 0 HA ARG A 56 -6.932 -5.420 0.242 1.00 0.00 H new ATOM 0 HB2 ARG A 56 -4.526 -7.192 0.709 1.00 0.00 H new ATOM 0 HB3 ARG A 56 -6.196 -7.649 0.982 1.00 0.00 H new ATOM 0 HG2 ARG A 56 -4.981 -6.953 -1.695 1.00 0.00 H new ATOM 0 HG3 ARG A 56 -5.260 -8.575 -1.092 1.00 0.00 H new ATOM 0 HD2 ARG A 56 -7.208 -6.556 -2.104 1.00 0.00 H new ATOM 0 HD3 ARG A 56 -7.103 -8.274 -2.432 1.00 0.00 H new ATOM 0 HE ARG A 56 -8.086 -8.671 -0.150 1.00 0.00 H new ATOM 0 HH11 ARG A 56 -8.247 -5.390 -1.498 1.00 0.00 H new ATOM 0 HH12 ARG A 56 -9.754 -4.981 -0.672 1.00 0.00 H new ATOM 0 HH21 ARG A 56 -10.053 -8.110 0.928 1.00 0.00 H new ATOM 0 HH22 ARG A 56 -10.767 -6.512 0.688 1.00 0.00 H new ATOM 872 N LEU A 57 -6.792 -5.248 2.698 1.00 0.00 N ATOM 873 CA LEU A 57 -6.764 -5.153 4.167 1.00 0.00 C ATOM 874 C LEU A 57 -6.077 -6.373 4.824 1.00 0.00 C ATOM 875 O LEU A 57 -5.510 -7.236 4.138 1.00 0.00 O ATOM 876 CB LEU A 57 -8.196 -4.971 4.738 1.00 0.00 C ATOM 877 CG LEU A 57 -9.337 -5.794 4.084 1.00 0.00 C ATOM 878 CD1 LEU A 57 -9.150 -7.296 4.227 1.00 0.00 C ATOM 879 CD2 LEU A 57 -10.695 -5.373 4.623 1.00 0.00 C ATOM 0 H LEU A 57 -7.731 -5.274 2.301 1.00 0.00 H new ATOM 0 HA LEU A 57 -6.169 -4.273 4.412 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -8.169 -5.218 5.799 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -8.457 -3.915 4.663 1.00 0.00 H new ATOM 0 HG LEU A 57 -9.294 -5.573 3.018 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -9.982 -7.813 3.749 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -8.216 -7.593 3.751 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -9.119 -7.560 5.284 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -11.475 -5.967 4.147 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -10.724 -5.533 5.701 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -10.860 -4.317 4.408 1.00 0.00 H new ATOM 891 N ILE A 58 -6.085 -6.394 6.139 1.00 0.00 N ATOM 892 CA ILE A 58 -5.660 -7.537 6.902 1.00 0.00 C ATOM 893 C ILE A 58 -6.521 -8.746 6.560 1.00 0.00 C ATOM 894 O ILE A 58 -7.706 -8.827 6.859 1.00 0.00 O ATOM 895 CB ILE A 58 -5.505 -7.253 8.445 1.00 0.00 C ATOM 896 CG1 ILE A 58 -6.694 -6.461 9.053 1.00 0.00 C ATOM 897 CG2 ILE A 58 -4.198 -6.525 8.720 1.00 0.00 C ATOM 898 CD1 ILE A 58 -7.929 -7.272 9.397 1.00 0.00 C ATOM 0 H ILE A 58 -6.391 -5.607 6.711 1.00 0.00 H new ATOM 0 HA ILE A 58 -4.640 -7.779 6.603 1.00 0.00 H new ATOM 0 HB ILE A 58 -5.499 -8.227 8.934 1.00 0.00 H new ATOM 0 HG12 ILE A 58 -6.347 -5.963 9.958 1.00 0.00 H new ATOM 0 HG13 ILE A 58 -6.981 -5.680 8.349 1.00 0.00 H new ATOM 0 HG21 ILE A 58 -4.105 -6.336 9.789 1.00 0.00 H new ATOM 0 HG22 ILE A 58 -3.362 -7.140 8.386 1.00 0.00 H new ATOM 0 HG23 ILE A 58 -4.189 -5.577 8.182 1.00 0.00 H new ATOM 0 HD11 ILE A 58 -8.692 -6.614 9.813 1.00 0.00 H new ATOM 0 HD12 ILE A 58 -8.314 -7.749 8.496 1.00 0.00 H new ATOM 0 HD13 ILE A 58 -7.670 -8.036 10.130 1.00 0.00 H new