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+ -173:sc= 0 (180deg=-0.0324) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 41 GLN : amide:sc= 0 X(o=0,f=-0.37) USER MOD Single : A 42 SER OG : rot 165:sc= -0.818 USER MOD Single : A 44 GLN : amide:sc= -2.42! C(o=-2.4!,f=-2.5!) USER MOD Single : A 49 THR OG1 : rot 180:sc= 0 USER MOD Single : A 53 ASN : amide:sc= -0.623 K(o=-0.62,f=0) USER MOD Single : A 54 GLN : amide:sc= 2.02 K(o=2,f=-7.8!) USER MOD ----------------------------------------------------------------- ATOM 137 N PRO A 10 -7.785 7.294 4.192 1.00 0.00 N ATOM 138 CA PRO A 10 -6.442 7.506 4.736 1.00 0.00 C ATOM 139 C PRO A 10 -6.295 7.044 6.197 1.00 0.00 C ATOM 140 O PRO A 10 -6.145 7.842 7.139 1.00 0.00 O ATOM 141 CB PRO A 10 -6.241 8.993 4.654 1.00 0.00 C ATOM 142 CG PRO A 10 -7.222 9.474 3.644 1.00 0.00 C ATOM 143 CD PRO A 10 -8.391 8.558 3.754 1.00 0.00 C ATOM 0 HA PRO A 10 -5.708 6.925 4.178 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -6.411 9.465 5.621 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -5.221 9.235 4.356 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -7.513 10.506 3.840 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -6.797 9.448 2.641 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -9.124 8.924 4.473 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -8.908 8.448 2.801 1.00 0.00 H new ATOM 151 N GLY A 11 -6.291 5.786 6.351 1.00 0.00 N ATOM 152 CA GLY A 11 -6.228 5.151 7.628 1.00 0.00 C ATOM 153 C GLY A 11 -6.214 3.658 7.497 1.00 0.00 C ATOM 154 O GLY A 11 -5.712 2.964 8.377 1.00 0.00 O ATOM 0 H GLY A 11 -6.333 5.130 5.571 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -5.333 5.480 8.156 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -7.083 5.457 8.231 1.00 0.00 H new ATOM 158 N ASP A 12 -6.708 3.174 6.371 1.00 0.00 N ATOM 159 CA ASP A 12 -6.841 1.741 6.131 1.00 0.00 C ATOM 160 C ASP A 12 -5.496 1.064 5.953 1.00 0.00 C ATOM 161 O ASP A 12 -4.694 1.463 5.104 1.00 0.00 O ATOM 162 CB ASP A 12 -7.737 1.474 4.916 1.00 0.00 C ATOM 163 CG ASP A 12 -9.201 1.732 5.179 1.00 0.00 C ATOM 164 OD1 ASP A 12 -9.878 0.830 5.690 1.00 0.00 O ATOM 165 OD2 ASP A 12 -9.678 2.838 4.855 1.00 0.00 O ATOM 0 H ASP A 12 -7.028 3.757 5.598 1.00 0.00 H new ATOM 0 HA ASP A 12 -7.309 1.311 7.017 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -7.409 2.102 4.088 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -7.610 0.438 4.601 1.00 0.00 H new ATOM 170 N VAL A 13 -5.238 0.066 6.769 1.00 0.00 N ATOM 171 CA VAL A 13 -4.011 -0.707 6.696 1.00 0.00 C ATOM 172 C VAL A 13 -4.281 -2.016 5.948 1.00 0.00 C ATOM 173 O VAL A 13 -5.183 -2.780 6.304 1.00 0.00 O ATOM 174 CB VAL A 13 -3.376 -0.956 8.111 1.00 0.00 C ATOM 175 CG1 VAL A 13 -4.329 -1.679 9.061 1.00 0.00 C ATOM 176 CG2 VAL A 13 -2.046 -1.699 7.999 1.00 0.00 C ATOM 0 H VAL A 13 -5.874 -0.236 7.507 1.00 0.00 H new ATOM 0 HA VAL A 13 -3.271 -0.130 6.141 1.00 0.00 H new ATOM 0 HB VAL A 13 -3.183 0.026 8.543 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -3.841 -1.826 10.024 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -5.229 -1.080 9.198 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -4.598 -2.647 8.639 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -1.632 -1.856 8.995 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -2.207 -2.663 7.517 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -1.348 -1.109 7.405 1.00 0.00 H new ATOM 186 N VAL A 14 -3.533 -2.238 4.897 1.00 0.00 N ATOM 187 CA VAL A 14 -3.747 -3.359 3.994 1.00 0.00 C ATOM 188 C VAL A 14 -2.426 -3.849 3.462 1.00 0.00 C ATOM 189 O VAL A 14 -1.393 -3.198 3.631 1.00 0.00 O ATOM 190 CB VAL A 14 -4.641 -2.936 2.775 1.00 0.00 C ATOM 191 CG1 VAL A 14 -6.056 -2.579 3.200 1.00 0.00 C ATOM 192 CG2 VAL A 14 -4.017 -1.744 2.048 1.00 0.00 C ATOM 0 H VAL A 14 -2.747 -1.643 4.634 1.00 0.00 H new ATOM 0 HA VAL A 14 -4.249 -4.147 4.556 1.00 0.00 H new ATOM 0 HB VAL A 14 -4.695 -3.795 2.106 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -6.638 -2.293 2.324 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -6.521 -3.441 3.678 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -6.026 -1.747 3.903 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -4.647 -1.461 1.205 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -3.932 -0.902 2.736 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -3.026 -2.017 1.685 1.00 0.00 H new ATOM 202 N LYS A 15 -2.454 -4.976 2.817 1.00 0.00 N ATOM 203 CA LYS A 15 -1.278 -5.493 2.213 1.00 0.00 C ATOM 204 C LYS A 15 -1.334 -5.122 0.779 1.00 0.00 C ATOM 205 O LYS A 15 -2.365 -5.345 0.114 1.00 0.00 O ATOM 206 CB LYS A 15 -1.222 -6.993 2.296 1.00 0.00 C ATOM 207 CG LYS A 15 -1.753 -7.559 3.569 1.00 0.00 C ATOM 208 CD LYS A 15 -1.490 -9.044 3.620 1.00 0.00 C ATOM 209 CE LYS A 15 -2.046 -9.654 4.884 1.00 0.00 C ATOM 210 NZ LYS A 15 -1.293 -9.239 6.087 1.00 0.00 N ATOM 0 H LYS A 15 -3.287 -5.553 2.699 1.00 0.00 H new ATOM 0 HA LYS A 15 -0.405 -5.089 2.726 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -1.786 -7.412 1.463 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -0.187 -7.313 2.174 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -1.281 -7.068 4.420 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -2.823 -7.368 3.644 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -1.940 -9.526 2.752 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -0.417 -9.228 3.566 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -3.091 -9.365 4.995 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -2.023 -10.741 4.801 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -1.635 -9.773 6.912 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -0.281 -9.430 5.946 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -1.434 -8.222 6.251 1.00 0.00 H new ATOM 224 N VAL A 16 -0.288 -4.553 0.306 1.00 0.00 N ATOM 225 CA VAL A 16 -0.203 -4.153 -1.046 1.00 0.00 C ATOM 226 C VAL A 16 1.058 -4.737 -1.626 1.00 0.00 C ATOM 227 O VAL A 16 2.134 -4.606 -1.052 1.00 0.00 O ATOM 228 CB VAL A 16 -0.180 -2.605 -1.205 1.00 0.00 C ATOM 229 CG1 VAL A 16 -0.266 -2.200 -2.671 1.00 0.00 C ATOM 230 CG2 VAL A 16 -1.288 -1.945 -0.398 1.00 0.00 C ATOM 0 H VAL A 16 0.546 -4.349 0.857 1.00 0.00 H new ATOM 0 HA VAL A 16 -1.087 -4.514 -1.571 1.00 0.00 H new ATOM 0 HB VAL A 16 0.774 -2.253 -0.812 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -0.248 -1.113 -2.750 1.00 0.00 H new ATOM 0 HG12 VAL A 16 0.582 -2.618 -3.214 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -1.194 -2.579 -3.099 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -1.242 -0.864 -0.533 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -2.256 -2.312 -0.740 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -1.162 -2.185 0.658 1.00 0.00 H new ATOM 240 N LEU A 17 0.926 -5.431 -2.701 1.00 0.00 N ATOM 241 CA LEU A 17 2.075 -5.962 -3.374 1.00 0.00 C ATOM 242 C LEU A 17 2.541 -4.921 -4.357 1.00 0.00 C ATOM 243 O LEU A 17 1.901 -4.685 -5.383 1.00 0.00 O ATOM 244 CB LEU A 17 1.765 -7.352 -4.023 1.00 0.00 C ATOM 245 CG LEU A 17 2.901 -8.096 -4.787 1.00 0.00 C ATOM 246 CD1 LEU A 17 2.553 -9.567 -4.917 1.00 0.00 C ATOM 247 CD2 LEU A 17 3.100 -7.532 -6.190 1.00 0.00 C ATOM 0 H LEU A 17 0.032 -5.649 -3.141 1.00 0.00 H new ATOM 0 HA LEU A 17 2.884 -6.166 -2.673 1.00 0.00 H new ATOM 0 HB2 LEU A 17 1.412 -8.014 -3.232 1.00 0.00 H new ATOM 0 HB3 LEU A 17 0.936 -7.214 -4.717 1.00 0.00 H new ATOM 0 HG LEU A 17 3.819 -7.960 -4.216 1.00 0.00 H new ATOM 0 HD11 LEU A 17 3.350 -10.084 -5.452 1.00 0.00 H new ATOM 0 HD12 LEU A 17 2.440 -10.003 -3.925 1.00 0.00 H new ATOM 0 HD13 LEU A 17 1.619 -9.672 -5.468 1.00 0.00 H new ATOM 0 HD21 LEU A 17 3.900 -8.077 -6.691 1.00 0.00 H new ATOM 0 HD22 LEU A 17 2.177 -7.639 -6.759 1.00 0.00 H new ATOM 0 HD23 LEU A 17 3.365 -6.477 -6.124 1.00 0.00 H new ATOM 259 N GLU A 18 3.589 -4.227 -3.987 1.00 0.00 N ATOM 260 CA GLU A 18 4.141 -3.185 -4.842 1.00 0.00 C ATOM 261 C GLU A 18 4.867 -3.832 -6.008 1.00 0.00 C ATOM 262 O GLU A 18 4.512 -3.657 -7.171 1.00 0.00 O ATOM 263 CB GLU A 18 5.128 -2.289 -4.080 1.00 0.00 C ATOM 264 CG GLU A 18 5.603 -1.096 -4.908 1.00 0.00 C ATOM 265 CD GLU A 18 6.783 -0.375 -4.310 1.00 0.00 C ATOM 266 OE1 GLU A 18 6.647 0.290 -3.266 1.00 0.00 O ATOM 267 OE2 GLU A 18 7.882 -0.468 -4.885 1.00 0.00 O ATOM 0 H GLU A 18 4.081 -4.358 -3.103 1.00 0.00 H new ATOM 0 HA GLU A 18 3.316 -2.565 -5.193 1.00 0.00 H new ATOM 0 HB2 GLU A 18 4.654 -1.927 -3.168 1.00 0.00 H new ATOM 0 HB3 GLU A 18 5.991 -2.882 -3.777 1.00 0.00 H new ATOM 0 HG2 GLU A 18 5.868 -1.441 -5.907 1.00 0.00 H new ATOM 0 HG3 GLU A 18 4.778 -0.393 -5.022 1.00 0.00 H new ATOM 274 N SER A 19 5.849 -4.620 -5.674 1.00 0.00 N ATOM 275 CA SER A 19 6.664 -5.263 -6.639 1.00 0.00 C ATOM 276 C SER A 19 6.631 -6.743 -6.385 1.00 0.00 C ATOM 277 O SER A 19 6.427 -7.168 -5.250 1.00 0.00 O ATOM 278 CB SER A 19 8.093 -4.757 -6.504 1.00 0.00 C ATOM 279 OG SER A 19 8.940 -5.289 -7.515 1.00 0.00 O ATOM 0 H SER A 19 6.101 -4.830 -4.708 1.00 0.00 H new ATOM 0 HA SER A 19 6.298 -5.050 -7.643 1.00 0.00 H new ATOM 0 HB2 SER A 19 8.100 -3.668 -6.560 1.00 0.00 H new ATOM 0 HB3 SER A 19 8.483 -5.028 -5.523 1.00 0.00 H new ATOM 0 HG SER A 19 9.848 -4.941 -7.397 1.00 0.00 H new ATOM 285 N ALA A 20 6.866 -7.525 -7.420 1.00 0.00 N ATOM 286 CA ALA A 20 6.898 -8.974 -7.300 1.00 0.00 C ATOM 287 C ALA A 20 8.133 -9.405 -6.517 1.00 0.00 C ATOM 288 O ALA A 20 8.174 -10.481 -5.957 1.00 0.00 O ATOM 289 CB ALA A 20 6.884 -9.620 -8.679 1.00 0.00 C ATOM 0 H ALA A 20 7.040 -7.179 -8.364 1.00 0.00 H new ATOM 0 HA ALA A 20 6.011 -9.304 -6.760 1.00 0.00 H new ATOM 0 HB1 ALA A 20 6.908 -10.705 -8.573 1.00 0.00 H new ATOM 0 HB2 ALA A 20 5.977 -9.327 -9.209 1.00 0.00 H new ATOM 0 HB3 ALA A 20 7.756 -9.291 -9.244 1.00 0.00 H new ATOM 295 N ALA A 21 9.129 -8.525 -6.477 1.00 0.00 N ATOM 296 CA ALA A 21 10.355 -8.791 -5.747 1.00 0.00 C ATOM 297 C ALA A 21 10.198 -8.415 -4.275 1.00 0.00 C ATOM 298 O ALA A 21 10.975 -8.838 -3.437 1.00 0.00 O ATOM 299 CB ALA A 21 11.515 -8.028 -6.371 1.00 0.00 C ATOM 0 H ALA A 21 9.106 -7.619 -6.945 1.00 0.00 H new ATOM 0 HA ALA A 21 10.568 -9.858 -5.805 1.00 0.00 H new ATOM 0 HB1 ALA A 21 12.429 -8.236 -5.814 1.00 0.00 H new ATOM 0 HB2 ALA A 21 11.642 -8.342 -7.407 1.00 0.00 H new ATOM 0 HB3 ALA A 21 11.306 -6.959 -6.339 1.00 0.00 H new ATOM 305 N LEU A 22 9.202 -7.592 -3.979 1.00 0.00 N ATOM 306 CA LEU A 22 8.947 -7.187 -2.602 1.00 0.00 C ATOM 307 C LEU A 22 7.844 -8.025 -1.992 1.00 0.00 C ATOM 308 O LEU A 22 7.875 -8.349 -0.806 1.00 0.00 O ATOM 309 CB LEU A 22 8.552 -5.716 -2.542 1.00 0.00 C ATOM 310 CG LEU A 22 9.600 -4.710 -3.007 1.00 0.00 C ATOM 311 CD1 LEU A 22 9.012 -3.323 -2.994 1.00 0.00 C ATOM 312 CD2 LEU A 22 10.838 -4.766 -2.119 1.00 0.00 C ATOM 0 H LEU A 22 8.562 -7.194 -4.666 1.00 0.00 H new ATOM 0 HA LEU A 22 9.865 -7.338 -2.035 1.00 0.00 H new ATOM 0 HB2 LEU A 22 7.655 -5.579 -3.147 1.00 0.00 H new ATOM 0 HB3 LEU A 22 8.282 -5.477 -1.513 1.00 0.00 H new ATOM 0 HG LEU A 22 9.901 -4.965 -4.023 1.00 0.00 H new ATOM 0 HD11 LEU A 22 9.763 -2.606 -3.327 1.00 0.00 H new ATOM 0 HD12 LEU A 22 8.153 -3.286 -3.664 1.00 0.00 H new ATOM 0 HD13 LEU A 22 8.694 -3.072 -1.982 1.00 0.00 H new ATOM 0 HD21 LEU A 22 11.571 -4.040 -2.470 1.00 0.00 H new ATOM 0 HD22 LEU A 22 10.560 -4.532 -1.091 1.00 0.00 H new ATOM 0 HD23 LEU A 22 11.270 -5.766 -2.159 1.00 0.00 H new ATOM 324 N GLY A 23 6.864 -8.348 -2.802 1.00 0.00 N ATOM 325 CA GLY A 23 5.757 -9.110 -2.340 1.00 0.00 C ATOM 326 C GLY A 23 4.742 -8.226 -1.673 1.00 0.00 C ATOM 327 O GLY A 23 4.728 -7.000 -1.883 1.00 0.00 O ATOM 0 H GLY A 23 6.822 -8.088 -3.787 1.00 0.00 H new ATOM 0 HA2 GLY A 23 5.296 -9.634 -3.177 1.00 0.00 H new ATOM 0 HA3 GLY A 23 6.101 -9.870 -1.639 1.00 0.00 H new ATOM 331 N TRP A 24 3.888 -8.833 -0.912 1.00 0.00 N ATOM 332 CA TRP A 24 2.873 -8.140 -0.165 1.00 0.00 C ATOM 333 C TRP A 24 3.482 -7.436 1.031 1.00 0.00 C ATOM 334 O TRP A 24 3.974 -8.074 1.973 1.00 0.00 O ATOM 335 CB TRP A 24 1.794 -9.125 0.298 1.00 0.00 C ATOM 336 CG TRP A 24 1.098 -9.794 -0.836 1.00 0.00 C ATOM 337 CD1 TRP A 24 1.403 -10.997 -1.408 1.00 0.00 C ATOM 338 CD2 TRP A 24 -0.003 -9.275 -1.550 1.00 0.00 C ATOM 339 NE1 TRP A 24 0.541 -11.248 -2.446 1.00 0.00 N ATOM 340 CE2 TRP A 24 -0.331 -10.198 -2.556 1.00 0.00 C ATOM 341 CE3 TRP A 24 -0.742 -8.111 -1.434 1.00 0.00 C ATOM 342 CZ2 TRP A 24 -1.375 -9.982 -3.448 1.00 0.00 C ATOM 343 CZ3 TRP A 24 -1.766 -7.892 -2.308 1.00 0.00 C ATOM 344 CH2 TRP A 24 -2.080 -8.821 -3.312 1.00 0.00 C ATOM 0 H TRP A 24 3.872 -9.845 -0.786 1.00 0.00 H new ATOM 0 HA TRP A 24 2.416 -7.392 -0.813 1.00 0.00 H new ATOM 0 HB2 TRP A 24 2.250 -9.882 0.936 1.00 0.00 H new ATOM 0 HB3 TRP A 24 1.061 -8.595 0.906 1.00 0.00 H new ATOM 0 HD1 TRP A 24 2.202 -11.651 -1.091 1.00 0.00 H new ATOM 0 HE1 TRP A 24 0.549 -12.079 -3.037 1.00 0.00 H new ATOM 0 HE3 TRP A 24 -0.512 -7.389 -0.665 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 -1.618 -10.702 -4.216 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 -2.347 -6.985 -2.226 1.00 0.00 H new ATOM 0 HH2 TRP A 24 -2.895 -8.613 -3.990 1.00 0.00 H new ATOM 355 N VAL A 25 3.455 -6.145 0.994 1.00 0.00 N ATOM 356 CA VAL A 25 3.979 -5.350 2.058 1.00 0.00 C ATOM 357 C VAL A 25 2.831 -4.614 2.706 1.00 0.00 C ATOM 358 O VAL A 25 1.854 -4.283 2.032 1.00 0.00 O ATOM 359 CB VAL A 25 5.095 -4.356 1.578 1.00 0.00 C ATOM 360 CG1 VAL A 25 6.289 -5.118 1.014 1.00 0.00 C ATOM 361 CG2 VAL A 25 4.573 -3.371 0.539 1.00 0.00 C ATOM 0 H VAL A 25 3.066 -5.607 0.220 1.00 0.00 H new ATOM 0 HA VAL A 25 4.463 -6.006 2.781 1.00 0.00 H new ATOM 0 HB VAL A 25 5.412 -3.786 2.452 1.00 0.00 H new ATOM 0 HG11 VAL A 25 7.051 -4.410 0.687 1.00 0.00 H new ATOM 0 HG12 VAL A 25 6.704 -5.767 1.785 1.00 0.00 H new ATOM 0 HG13 VAL A 25 5.967 -5.722 0.166 1.00 0.00 H new ATOM 0 HG21 VAL A 25 5.378 -2.702 0.235 1.00 0.00 H new ATOM 0 HG22 VAL A 25 4.208 -3.918 -0.330 1.00 0.00 H new ATOM 0 HG23 VAL A 25 3.759 -2.787 0.968 1.00 0.00 H new ATOM 371 N ARG A 26 2.902 -4.401 3.996 1.00 0.00 N ATOM 372 CA ARG A 26 1.874 -3.750 4.671 1.00 0.00 C ATOM 373 C ARG A 26 1.970 -2.267 4.447 1.00 0.00 C ATOM 374 O ARG A 26 3.039 -1.659 4.609 1.00 0.00 O ATOM 375 CB ARG A 26 1.816 -4.120 6.160 1.00 0.00 C ATOM 376 CG ARG A 26 3.046 -3.871 7.070 1.00 0.00 C ATOM 377 CD ARG A 26 4.183 -4.883 6.876 1.00 0.00 C ATOM 378 NE ARG A 26 5.173 -4.480 5.852 1.00 0.00 N ATOM 379 CZ ARG A 26 5.932 -5.305 5.114 1.00 0.00 C ATOM 380 NH1 ARG A 26 5.667 -6.618 5.062 1.00 0.00 N ATOM 381 NH2 ARG A 26 6.924 -4.792 4.402 1.00 0.00 N ATOM 0 H ARG A 26 3.686 -4.685 4.583 1.00 0.00 H new ATOM 0 HA ARG A 26 0.927 -4.094 4.255 1.00 0.00 H new ATOM 0 HB2 ARG A 26 0.976 -3.579 6.596 1.00 0.00 H new ATOM 0 HB3 ARG A 26 1.578 -5.182 6.221 1.00 0.00 H new ATOM 0 HG2 ARG A 26 3.429 -2.869 6.879 1.00 0.00 H new ATOM 0 HG3 ARG A 26 2.725 -3.896 8.111 1.00 0.00 H new ATOM 0 HD2 ARG A 26 4.696 -5.026 7.827 1.00 0.00 H new ATOM 0 HD3 ARG A 26 3.756 -5.846 6.596 1.00 0.00 H new ATOM 0 HE ARG A 26 5.290 -3.479 5.692 1.00 0.00 H new ATOM 0 HH11 ARG A 26 4.881 -7.001 5.587 1.00 0.00 H new ATOM 0 HH12 ARG A 26 6.252 -7.234 4.497 1.00 0.00 H new ATOM 0 HH21 ARG A 26 7.099 -3.787 4.421 1.00 0.00 H new ATOM 0 HH22 ARG A 26 7.513 -5.402 3.834 1.00 0.00 H new ATOM 395 N ALA A 27 0.891 -1.708 4.019 1.00 0.00 N ATOM 396 CA ALA A 27 0.823 -0.330 3.704 1.00 0.00 C ATOM 397 C ALA A 27 -0.446 0.244 4.243 1.00 0.00 C ATOM 398 O ALA A 27 -1.405 -0.471 4.516 1.00 0.00 O ATOM 399 CB ALA A 27 0.888 -0.128 2.198 1.00 0.00 C ATOM 0 H ALA A 27 0.015 -2.210 3.877 1.00 0.00 H new ATOM 0 HA ALA A 27 1.672 0.181 4.159 1.00 0.00 H new ATOM 0 HB1 ALA A 27 0.835 0.937 1.971 1.00 0.00 H new ATOM 0 HB2 ALA A 27 1.825 -0.534 1.817 1.00 0.00 H new ATOM 0 HB3 ALA A 27 0.051 -0.642 1.725 1.00 0.00 H new ATOM 405 N ARG A 28 -0.458 1.508 4.397 1.00 0.00 N ATOM 406 CA ARG A 28 -1.615 2.188 4.860 1.00 0.00 C ATOM 407 C ARG A 28 -2.032 3.140 3.801 1.00 0.00 C ATOM 408 O ARG A 28 -1.174 3.781 3.188 1.00 0.00 O ATOM 409 CB ARG A 28 -1.327 2.953 6.168 1.00 0.00 C ATOM 410 CG ARG A 28 -2.473 3.867 6.596 1.00 0.00 C ATOM 411 CD ARG A 28 -2.124 4.725 7.795 1.00 0.00 C ATOM 412 NE ARG A 28 -3.117 5.802 7.977 1.00 0.00 N ATOM 413 CZ ARG A 28 -3.192 6.644 9.024 1.00 0.00 C ATOM 414 NH1 ARG A 28 -2.331 6.528 10.045 1.00 0.00 N ATOM 415 NH2 ARG A 28 -4.137 7.597 9.046 1.00 0.00 N ATOM 0 H ARG A 28 0.340 2.114 4.205 1.00 0.00 H new ATOM 0 HA ARG A 28 -2.405 1.466 5.070 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -1.126 2.236 6.964 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -0.423 3.549 6.041 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -2.748 4.512 5.761 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -3.347 3.260 6.832 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -2.084 4.106 8.691 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -1.132 5.157 7.662 1.00 0.00 H new ATOM 0 HE ARG A 28 -3.812 5.919 7.240 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -1.617 5.800 10.030 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -2.390 7.168 10.837 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -4.795 7.681 8.271 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -4.197 8.237 9.838 1.00 0.00 H new ATOM 429 N VAL A 29 -3.314 3.187 3.536 1.00 0.00 N ATOM 430 CA VAL A 29 -3.861 4.180 2.665 1.00 0.00 C ATOM 431 C VAL A 29 -3.613 5.492 3.355 1.00 0.00 C ATOM 432 O VAL A 29 -4.097 5.724 4.459 1.00 0.00 O ATOM 433 CB VAL A 29 -5.377 3.978 2.421 1.00 0.00 C ATOM 434 CG1 VAL A 29 -5.915 5.021 1.443 1.00 0.00 C ATOM 435 CG2 VAL A 29 -5.664 2.571 1.905 1.00 0.00 C ATOM 0 H VAL A 29 -4.000 2.537 3.920 1.00 0.00 H new ATOM 0 HA VAL A 29 -3.395 4.128 1.681 1.00 0.00 H new ATOM 0 HB VAL A 29 -5.887 4.105 3.376 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -6.982 4.858 1.288 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -5.756 6.019 1.851 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -5.392 4.931 0.491 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -6.735 2.455 1.742 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -5.135 2.413 0.965 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -5.327 1.839 2.639 1.00 0.00 H new ATOM 445 N ILE A 30 -2.781 6.280 2.779 1.00 0.00 N ATOM 446 CA ILE A 30 -2.381 7.508 3.395 1.00 0.00 C ATOM 447 C ILE A 30 -3.179 8.639 2.862 1.00 0.00 C ATOM 448 O ILE A 30 -3.507 9.577 3.579 1.00 0.00 O ATOM 449 CB ILE A 30 -0.860 7.786 3.187 1.00 0.00 C ATOM 450 CG1 ILE A 30 -0.003 6.747 3.905 1.00 0.00 C ATOM 451 CG2 ILE A 30 -0.447 9.205 3.610 1.00 0.00 C ATOM 452 CD1 ILE A 30 -0.175 6.709 5.413 1.00 0.00 C ATOM 0 H ILE A 30 -2.355 6.100 1.870 1.00 0.00 H new ATOM 0 HA ILE A 30 -2.563 7.412 4.465 1.00 0.00 H new ATOM 0 HB ILE A 30 -0.683 7.708 2.114 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -0.238 5.762 3.502 1.00 0.00 H new ATOM 0 HG13 ILE A 30 1.045 6.942 3.678 1.00 0.00 H new ATOM 0 HG21 ILE A 30 0.622 9.338 3.442 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -1.001 9.936 3.021 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -0.668 9.348 4.668 1.00 0.00 H new ATOM 0 HD11 ILE A 30 0.474 5.941 5.834 1.00 0.00 H new ATOM 0 HD12 ILE A 30 0.090 7.679 5.834 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -1.213 6.480 5.655 1.00 0.00 H new ATOM 464 N ARG A 31 -3.510 8.560 1.610 1.00 0.00 N ATOM 465 CA ARG A 31 -4.112 9.583 0.979 1.00 0.00 C ATOM 466 C ARG A 31 -4.807 9.094 -0.242 1.00 0.00 C ATOM 467 O ARG A 31 -4.366 8.170 -0.907 1.00 0.00 O ATOM 468 CB ARG A 31 -3.019 10.517 0.644 1.00 0.00 C ATOM 469 CG ARG A 31 -3.169 11.300 -0.594 1.00 0.00 C ATOM 470 CD ARG A 31 -2.276 12.508 -0.593 1.00 0.00 C ATOM 471 NE ARG A 31 -0.853 12.140 -0.345 1.00 0.00 N ATOM 472 CZ ARG A 31 0.022 12.825 0.428 1.00 0.00 C ATOM 473 NH1 ARG A 31 -0.366 13.924 1.093 1.00 0.00 N ATOM 474 NH2 ARG A 31 1.277 12.390 0.533 1.00 0.00 N ATOM 0 H ARG A 31 -3.344 7.741 1.026 1.00 0.00 H new ATOM 0 HA ARG A 31 -4.874 10.066 1.590 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -2.901 11.214 1.474 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -2.094 9.945 0.574 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -2.933 10.673 -1.453 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -4.207 11.614 -0.704 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -2.358 13.022 -1.551 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -2.610 13.207 0.173 1.00 0.00 H new ATOM 0 HE ARG A 31 -0.507 11.295 -0.799 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -1.329 14.251 1.019 1.00 0.00 H new ATOM 0 HH12 ARG A 31 0.302 14.432 1.672 1.00 0.00 H new ATOM 0 HH21 ARG A 31 1.569 11.550 0.034 1.00 0.00 H new ATOM 0 HH22 ARG A 31 1.946 12.897 1.112 1.00 0.00 H new ATOM 575 N VAL A 38 -3.883 6.873 -5.992 1.00 0.00 N ATOM 576 CA VAL A 38 -4.455 6.440 -4.726 1.00 0.00 C ATOM 577 C VAL A 38 -3.335 5.890 -3.864 1.00 0.00 C ATOM 578 O VAL A 38 -2.722 4.877 -4.181 1.00 0.00 O ATOM 579 CB VAL A 38 -5.636 5.447 -4.882 1.00 0.00 C ATOM 580 CG1 VAL A 38 -6.859 6.178 -5.406 1.00 0.00 C ATOM 581 CG2 VAL A 38 -5.291 4.305 -5.823 1.00 0.00 C ATOM 0 HA VAL A 38 -4.907 7.302 -4.235 1.00 0.00 H new ATOM 0 HB VAL A 38 -5.844 5.026 -3.899 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -7.685 5.475 -5.513 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -7.141 6.964 -4.706 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -6.631 6.620 -6.376 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -6.144 3.631 -5.906 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -5.048 4.705 -6.807 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -4.433 3.758 -5.432 1.00 0.00 H new ATOM 591 N VAL A 39 -3.051 6.599 -2.818 1.00 0.00 N ATOM 592 CA VAL A 39 -1.856 6.425 -2.103 1.00 0.00 C ATOM 593 C VAL A 39 -1.923 5.511 -0.924 1.00 0.00 C ATOM 594 O VAL A 39 -2.783 5.630 -0.037 1.00 0.00 O ATOM 595 CB VAL A 39 -1.268 7.806 -1.718 1.00 0.00 C ATOM 596 CG1 VAL A 39 -0.394 7.743 -0.482 1.00 0.00 C ATOM 597 CG2 VAL A 39 -0.478 8.344 -2.875 1.00 0.00 C ATOM 0 H VAL A 39 -3.662 7.324 -2.442 1.00 0.00 H new ATOM 0 HA VAL A 39 -1.187 5.903 -2.787 1.00 0.00 H new ATOM 0 HB VAL A 39 -2.102 8.468 -1.483 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -0.009 8.738 -0.258 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -0.983 7.383 0.362 1.00 0.00 H new ATOM 0 HG13 VAL A 39 0.439 7.063 -0.660 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -0.061 9.316 -2.611 1.00 0.00 H new ATOM 0 HG22 VAL A 39 0.332 7.655 -3.114 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -1.130 8.452 -3.742 1.00 0.00 H new ATOM 607 N VAL A 40 -0.959 4.660 -0.904 1.00 0.00 N ATOM 608 CA VAL A 40 -0.676 3.816 0.177 1.00 0.00 C ATOM 609 C VAL A 40 0.797 3.983 0.405 1.00 0.00 C ATOM 610 O VAL A 40 1.566 4.166 -0.554 1.00 0.00 O ATOM 611 CB VAL A 40 -1.021 2.312 -0.084 1.00 0.00 C ATOM 612 CG1 VAL A 40 -2.518 2.107 -0.242 1.00 0.00 C ATOM 613 CG2 VAL A 40 -0.286 1.777 -1.309 1.00 0.00 C ATOM 0 H VAL A 40 -0.319 4.536 -1.688 1.00 0.00 H new ATOM 0 HA VAL A 40 -1.288 4.086 1.038 1.00 0.00 H new ATOM 0 HB VAL A 40 -0.687 1.751 0.789 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -2.724 1.052 -0.422 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -3.027 2.426 0.668 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -2.879 2.696 -1.085 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -0.548 0.730 -1.462 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -0.574 2.355 -2.187 1.00 0.00 H new ATOM 0 HG23 VAL A 40 0.790 1.863 -1.154 1.00 0.00 H new ATOM 623 N GLN A 41 1.183 4.019 1.607 1.00 0.00 N ATOM 624 CA GLN A 41 2.554 4.174 1.910 1.00 0.00 C ATOM 625 C GLN A 41 2.943 3.046 2.786 1.00 0.00 C ATOM 626 O GLN A 41 2.277 2.775 3.800 1.00 0.00 O ATOM 627 CB GLN A 41 2.800 5.502 2.595 1.00 0.00 C ATOM 628 CG GLN A 41 4.251 5.840 2.833 1.00 0.00 C ATOM 629 CD GLN A 41 4.418 7.138 3.587 1.00 0.00 C ATOM 630 OE1 GLN A 41 4.492 8.202 3.004 1.00 0.00 O ATOM 631 NE2 GLN A 41 4.496 7.053 4.890 1.00 0.00 N ATOM 0 H GLN A 41 0.567 3.943 2.417 1.00 0.00 H new ATOM 0 HA GLN A 41 3.153 4.168 0.999 1.00 0.00 H new ATOM 0 HB2 GLN A 41 2.353 6.292 1.992 1.00 0.00 H new ATOM 0 HB3 GLN A 41 2.281 5.500 3.554 1.00 0.00 H new ATOM 0 HG2 GLN A 41 4.723 5.033 3.393 1.00 0.00 H new ATOM 0 HG3 GLN A 41 4.768 5.909 1.876 1.00 0.00 H new ATOM 0 HE21 GLN A 41 4.430 6.143 5.347 1.00 0.00 H new ATOM 0 HE22 GLN A 41 4.623 7.896 5.449 1.00 0.00 H new ATOM 640 N SER A 42 3.939 2.353 2.381 1.00 0.00 N ATOM 641 CA SER A 42 4.415 1.242 3.139 1.00 0.00 C ATOM 642 C SER A 42 5.426 1.693 4.179 1.00 0.00 C ATOM 643 O SER A 42 5.837 2.864 4.198 1.00 0.00 O ATOM 644 CB SER A 42 4.999 0.190 2.208 1.00 0.00 C ATOM 645 OG SER A 42 4.042 -0.194 1.254 1.00 0.00 O ATOM 0 H SER A 42 4.452 2.533 1.518 1.00 0.00 H new ATOM 0 HA SER A 42 3.579 0.793 3.675 1.00 0.00 H new ATOM 0 HB2 SER A 42 5.883 0.586 1.709 1.00 0.00 H new ATOM 0 HB3 SER A 42 5.319 -0.679 2.783 1.00 0.00 H new ATOM 0 HG SER A 42 4.483 -0.677 0.524 1.00 0.00 H new ATOM 651 N ASP A 43 5.818 0.751 5.003 1.00 0.00 N ATOM 652 CA ASP A 43 6.770 0.891 6.122 1.00 0.00 C ATOM 653 C ASP A 43 7.988 1.789 5.851 1.00 0.00 C ATOM 654 O ASP A 43 8.334 2.617 6.683 1.00 0.00 O ATOM 655 CB ASP A 43 7.223 -0.505 6.563 1.00 0.00 C ATOM 656 CG ASP A 43 7.446 -1.430 5.379 1.00 0.00 C ATOM 657 OD1 ASP A 43 6.541 -2.263 5.105 1.00 0.00 O ATOM 658 OD2 ASP A 43 8.445 -1.300 4.674 1.00 0.00 O ATOM 0 H ASP A 43 5.468 -0.203 4.919 1.00 0.00 H new ATOM 0 HA ASP A 43 6.228 1.407 6.914 1.00 0.00 H new ATOM 0 HB2 ASP A 43 8.146 -0.422 7.138 1.00 0.00 H new ATOM 0 HB3 ASP A 43 6.473 -0.938 7.225 1.00 0.00 H new ATOM 663 N GLN A 44 8.612 1.654 4.692 1.00 0.00 N ATOM 664 CA GLN A 44 9.801 2.430 4.367 1.00 0.00 C ATOM 665 C GLN A 44 9.490 3.889 4.065 1.00 0.00 C ATOM 666 O GLN A 44 10.397 4.672 3.823 1.00 0.00 O ATOM 667 CB GLN A 44 10.471 1.883 3.141 1.00 0.00 C ATOM 668 CG GLN A 44 10.908 0.437 3.193 1.00 0.00 C ATOM 669 CD GLN A 44 11.603 0.052 1.908 1.00 0.00 C ATOM 670 OE1 GLN A 44 11.561 -1.079 1.466 1.00 0.00 O ATOM 671 NE2 GLN A 44 12.208 1.020 1.258 1.00 0.00 N ATOM 0 H GLN A 44 8.315 1.012 3.957 1.00 0.00 H new ATOM 0 HA GLN A 44 10.439 2.362 5.248 1.00 0.00 H new ATOM 0 HB2 GLN A 44 9.789 2.002 2.299 1.00 0.00 H new ATOM 0 HB3 GLN A 44 11.347 2.496 2.930 1.00 0.00 H new ATOM 0 HG2 GLN A 44 11.580 0.283 4.038 1.00 0.00 H new ATOM 0 HG3 GLN A 44 10.042 -0.206 3.353 1.00 0.00 H new ATOM 0 HE21 GLN A 44 12.230 1.962 1.650 1.00 0.00 H new ATOM 0 HE22 GLN A 44 12.656 0.830 0.362 1.00 0.00 H new ATOM 680 N GLY A 45 8.231 4.237 4.010 1.00 0.00 N ATOM 681 CA GLY A 45 7.878 5.582 3.658 1.00 0.00 C ATOM 682 C GLY A 45 7.681 5.721 2.165 1.00 0.00 C ATOM 683 O GLY A 45 7.586 6.814 1.633 1.00 0.00 O ATOM 0 H GLY A 45 7.445 3.616 4.202 1.00 0.00 H new ATOM 0 HA2 GLY A 45 6.963 5.869 4.177 1.00 0.00 H new ATOM 0 HA3 GLY A 45 8.660 6.265 3.990 1.00 0.00 H new ATOM 687 N ARG A 46 7.638 4.594 1.491 1.00 0.00 N ATOM 688 CA ARG A 46 7.429 4.548 0.093 1.00 0.00 C ATOM 689 C ARG A 46 5.935 4.776 -0.239 1.00 0.00 C ATOM 690 O ARG A 46 5.090 3.910 0.004 1.00 0.00 O ATOM 691 CB ARG A 46 7.999 3.212 -0.446 1.00 0.00 C ATOM 692 CG ARG A 46 7.408 1.934 0.170 1.00 0.00 C ATOM 693 CD ARG A 46 8.298 0.703 -0.069 1.00 0.00 C ATOM 694 NE ARG A 46 8.567 0.431 -1.481 1.00 0.00 N ATOM 695 CZ ARG A 46 9.742 0.021 -1.990 1.00 0.00 C ATOM 696 NH1 ARG A 46 10.740 -0.353 -1.183 1.00 0.00 N ATOM 697 NH2 ARG A 46 9.877 -0.132 -3.290 1.00 0.00 N ATOM 0 H ARG A 46 7.751 3.677 1.923 1.00 0.00 H new ATOM 0 HA ARG A 46 7.961 5.355 -0.411 1.00 0.00 H new ATOM 0 HB2 ARG A 46 7.840 3.180 -1.524 1.00 0.00 H new ATOM 0 HB3 ARG A 46 9.077 3.207 -0.282 1.00 0.00 H new ATOM 0 HG2 ARG A 46 7.273 2.079 1.242 1.00 0.00 H new ATOM 0 HG3 ARG A 46 6.420 1.753 -0.254 1.00 0.00 H new ATOM 0 HD2 ARG A 46 9.246 0.846 0.450 1.00 0.00 H new ATOM 0 HD3 ARG A 46 7.820 -0.170 0.374 1.00 0.00 H new ATOM 0 HE ARG A 46 7.797 0.564 -2.136 1.00 0.00 H new ATOM 0 HH11 ARG A 46 10.614 -0.329 -0.171 1.00 0.00 H new ATOM 0 HH12 ARG A 46 11.628 -0.662 -1.579 1.00 0.00 H new ATOM 0 HH21 ARG A 46 9.091 0.060 -3.911 1.00 0.00 H new ATOM 0 HH22 ARG A 46 10.768 -0.443 -3.677 1.00 0.00 H new ATOM 711 N GLU A 47 5.625 5.992 -0.672 1.00 0.00 N ATOM 712 CA GLU A 47 4.273 6.377 -1.081 1.00 0.00 C ATOM 713 C GLU A 47 4.055 5.984 -2.541 1.00 0.00 C ATOM 714 O GLU A 47 4.680 6.560 -3.455 1.00 0.00 O ATOM 715 CB GLU A 47 4.075 7.916 -0.990 1.00 0.00 C ATOM 716 CG GLU A 47 2.700 8.330 -1.496 1.00 0.00 C ATOM 717 CD GLU A 47 2.503 9.794 -1.883 1.00 0.00 C ATOM 718 OE1 GLU A 47 3.035 10.220 -2.921 1.00 0.00 O ATOM 719 OE2 GLU A 47 1.652 10.508 -1.262 1.00 0.00 O ATOM 0 H GLU A 47 6.307 6.746 -0.751 1.00 0.00 H new ATOM 0 HA GLU A 47 3.571 5.872 -0.417 1.00 0.00 H new ATOM 0 HB2 GLU A 47 4.197 8.240 0.044 1.00 0.00 H new ATOM 0 HB3 GLU A 47 4.846 8.419 -1.574 1.00 0.00 H new ATOM 0 HG2 GLU A 47 2.463 7.717 -2.366 1.00 0.00 H new ATOM 0 HG3 GLU A 47 1.970 8.085 -0.725 1.00 0.00 H new ATOM 726 N PHE A 48 3.163 5.086 -2.787 1.00 0.00 N ATOM 727 CA PHE A 48 2.896 4.675 -4.140 1.00 0.00 C ATOM 728 C PHE A 48 1.410 4.572 -4.406 1.00 0.00 C ATOM 729 O PHE A 48 0.593 4.727 -3.490 1.00 0.00 O ATOM 730 CB PHE A 48 3.661 3.386 -4.524 1.00 0.00 C ATOM 731 CG PHE A 48 3.405 2.189 -3.650 1.00 0.00 C ATOM 732 CD1 PHE A 48 2.549 1.185 -4.061 1.00 0.00 C ATOM 733 CD2 PHE A 48 4.040 2.061 -2.429 1.00 0.00 C ATOM 734 CE1 PHE A 48 2.333 0.080 -3.268 1.00 0.00 C ATOM 735 CE2 PHE A 48 3.826 0.963 -1.633 1.00 0.00 C ATOM 736 CZ PHE A 48 2.973 -0.031 -2.050 1.00 0.00 C ATOM 0 H PHE A 48 2.602 4.617 -2.076 1.00 0.00 H new ATOM 0 HA PHE A 48 3.280 5.457 -4.796 1.00 0.00 H new ATOM 0 HB2 PHE A 48 3.403 3.125 -5.550 1.00 0.00 H new ATOM 0 HB3 PHE A 48 4.729 3.602 -4.509 1.00 0.00 H new ATOM 0 HD1 PHE A 48 2.045 1.268 -5.013 1.00 0.00 H new ATOM 0 HD2 PHE A 48 4.714 2.836 -2.096 1.00 0.00 H new ATOM 0 HE1 PHE A 48 1.663 -0.700 -3.599 1.00 0.00 H new ATOM 0 HE2 PHE A 48 4.327 0.880 -0.680 1.00 0.00 H new ATOM 0 HZ PHE A 48 2.804 -0.896 -1.426 1.00 0.00 H new ATOM 746 N THR A 49 1.073 4.395 -5.655 1.00 0.00 N ATOM 747 CA THR A 49 -0.286 4.249 -6.080 1.00 0.00 C ATOM 748 C THR A 49 -0.691 2.783 -5.966 1.00 0.00 C ATOM 749 O THR A 49 0.086 1.886 -6.313 1.00 0.00 O ATOM 750 CB THR A 49 -0.448 4.731 -7.546 1.00 0.00 C ATOM 751 OG1 THR A 49 -0.188 6.130 -7.658 1.00 0.00 O ATOM 752 CG2 THR A 49 -1.816 4.392 -8.128 1.00 0.00 C ATOM 0 H THR A 49 1.750 4.348 -6.416 1.00 0.00 H new ATOM 0 HA THR A 49 -0.929 4.858 -5.444 1.00 0.00 H new ATOM 0 HB THR A 49 0.293 4.189 -8.134 1.00 0.00 H new ATOM 0 HG1 THR A 49 -0.295 6.409 -8.591 1.00 0.00 H new ATOM 0 HG21 THR A 49 -1.874 4.752 -9.155 1.00 0.00 H new ATOM 0 HG22 THR A 49 -1.960 3.312 -8.114 1.00 0.00 H new ATOM 0 HG23 THR A 49 -2.594 4.869 -7.532 1.00 0.00 H new ATOM 760 N ALA A 50 -1.873 2.551 -5.481 1.00 0.00 N ATOM 761 CA ALA A 50 -2.358 1.199 -5.314 1.00 0.00 C ATOM 762 C ALA A 50 -3.398 0.862 -6.373 1.00 0.00 C ATOM 763 O ALA A 50 -3.933 1.741 -7.039 1.00 0.00 O ATOM 764 CB ALA A 50 -2.948 1.023 -3.926 1.00 0.00 C ATOM 0 H ALA A 50 -2.527 3.278 -5.191 1.00 0.00 H new ATOM 0 HA ALA A 50 -1.517 0.516 -5.432 1.00 0.00 H new ATOM 0 HB1 ALA A 50 -3.310 0.001 -3.811 1.00 0.00 H new ATOM 0 HB2 ALA A 50 -2.182 1.223 -3.177 1.00 0.00 H new ATOM 0 HB3 ALA A 50 -3.776 1.719 -3.792 1.00 0.00 H new ATOM 770 N ARG A 51 -3.659 -0.411 -6.539 1.00 0.00 N ATOM 771 CA ARG A 51 -4.679 -0.902 -7.443 1.00 0.00 C ATOM 772 C ARG A 51 -5.356 -2.065 -6.768 1.00 0.00 C ATOM 773 O ARG A 51 -4.732 -2.730 -5.959 1.00 0.00 O ATOM 774 CB ARG A 51 -4.086 -1.342 -8.798 1.00 0.00 C ATOM 775 CG ARG A 51 -3.563 -0.199 -9.669 1.00 0.00 C ATOM 776 CD ARG A 51 -2.915 -0.719 -10.945 1.00 0.00 C ATOM 777 NE ARG A 51 -1.724 -1.531 -10.654 1.00 0.00 N ATOM 778 CZ ARG A 51 -1.021 -2.254 -11.534 1.00 0.00 C ATOM 779 NH1 ARG A 51 -1.411 -2.337 -12.815 1.00 0.00 N ATOM 780 NH2 ARG A 51 0.074 -2.903 -11.123 1.00 0.00 N ATOM 0 H ARG A 51 -3.162 -1.151 -6.043 1.00 0.00 H new ATOM 0 HA ARG A 51 -5.389 -0.103 -7.659 1.00 0.00 H new ATOM 0 HB2 ARG A 51 -3.271 -2.041 -8.612 1.00 0.00 H new ATOM 0 HB3 ARG A 51 -4.850 -1.884 -9.355 1.00 0.00 H new ATOM 0 HG2 ARG A 51 -4.385 0.470 -9.924 1.00 0.00 H new ATOM 0 HG3 ARG A 51 -2.838 0.387 -9.105 1.00 0.00 H new ATOM 0 HD2 ARG A 51 -3.636 -1.316 -11.503 1.00 0.00 H new ATOM 0 HD3 ARG A 51 -2.637 0.121 -11.581 1.00 0.00 H new ATOM 0 HE ARG A 51 -1.402 -1.545 -9.686 1.00 0.00 H new ATOM 0 HH11 ARG A 51 -2.250 -1.847 -13.126 1.00 0.00 H new ATOM 0 HH12 ARG A 51 -0.869 -2.890 -13.478 1.00 0.00 H new ATOM 0 HH21 ARG A 51 0.366 -2.844 -10.147 1.00 0.00 H new ATOM 0 HH22 ARG A 51 0.617 -3.457 -11.785 1.00 0.00 H new ATOM 794 N GLY A 52 -6.609 -2.332 -7.119 1.00 0.00 N ATOM 795 CA GLY A 52 -7.394 -3.398 -6.463 1.00 0.00 C ATOM 796 C GLY A 52 -6.809 -4.792 -6.604 1.00 0.00 C ATOM 797 O GLY A 52 -7.147 -5.689 -5.854 1.00 0.00 O ATOM 0 H GLY A 52 -7.112 -1.832 -7.852 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -7.487 -3.163 -5.403 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -8.402 -3.397 -6.879 1.00 0.00 H new ATOM 801 N ASN A 53 -5.920 -4.964 -7.547 1.00 0.00 N ATOM 802 CA ASN A 53 -5.287 -6.260 -7.770 1.00 0.00 C ATOM 803 C ASN A 53 -4.062 -6.404 -6.887 1.00 0.00 C ATOM 804 O ASN A 53 -3.492 -7.473 -6.764 1.00 0.00 O ATOM 805 CB ASN A 53 -4.882 -6.424 -9.242 1.00 0.00 C ATOM 806 CG ASN A 53 -6.050 -6.369 -10.218 1.00 0.00 C ATOM 807 OD1 ASN A 53 -5.905 -5.888 -11.329 1.00 0.00 O ATOM 808 ND2 ASN A 53 -7.201 -6.864 -9.822 1.00 0.00 N ATOM 0 H ASN A 53 -5.610 -4.227 -8.181 1.00 0.00 H new ATOM 0 HA ASN A 53 -6.009 -7.037 -7.517 1.00 0.00 H new ATOM 0 HB2 ASN A 53 -4.169 -5.641 -9.501 1.00 0.00 H new ATOM 0 HB3 ASN A 53 -4.367 -7.377 -9.362 1.00 0.00 H new ATOM 0 HD21 ASN A 53 -8.004 -6.853 -10.450 1.00 0.00 H new ATOM 0 HD22 ASN A 53 -7.291 -7.260 -8.886 1.00 0.00 H new ATOM 815 N GLN A 54 -3.678 -5.314 -6.269 1.00 0.00 N ATOM 816 CA GLN A 54 -2.503 -5.261 -5.441 1.00 0.00 C ATOM 817 C GLN A 54 -2.874 -5.097 -3.992 1.00 0.00 C ATOM 818 O GLN A 54 -2.003 -4.942 -3.171 1.00 0.00 O ATOM 819 CB GLN A 54 -1.653 -4.056 -5.829 1.00 0.00 C ATOM 820 CG GLN A 54 -0.938 -4.148 -7.153 1.00 0.00 C ATOM 821 CD GLN A 54 -0.261 -2.839 -7.496 1.00 0.00 C ATOM 822 OE1 GLN A 54 -0.839 -1.990 -8.163 1.00 0.00 O ATOM 823 NE2 GLN A 54 0.929 -2.641 -7.016 1.00 0.00 N ATOM 0 H GLN A 54 -4.181 -4.429 -6.329 1.00 0.00 H new ATOM 0 HA GLN A 54 -1.956 -6.193 -5.585 1.00 0.00 H new ATOM 0 HB2 GLN A 54 -2.294 -3.175 -5.846 1.00 0.00 H new ATOM 0 HB3 GLN A 54 -0.910 -3.895 -5.048 1.00 0.00 H new ATOM 0 HG2 GLN A 54 -0.196 -4.946 -7.115 1.00 0.00 H new ATOM 0 HG3 GLN A 54 -1.649 -4.410 -7.937 1.00 0.00 H new ATOM 0 HE21 GLN A 54 1.384 -3.368 -6.464 1.00 0.00 H new ATOM 0 HE22 GLN A 54 1.409 -1.758 -7.191 1.00 0.00 H new ATOM 832 N VAL A 55 -4.148 -5.147 -3.667 1.00 0.00 N ATOM 833 CA VAL A 55 -4.561 -4.818 -2.308 1.00 0.00 C ATOM 834 C VAL A 55 -5.423 -5.892 -1.720 1.00 0.00 C ATOM 835 O VAL A 55 -6.379 -6.363 -2.339 1.00 0.00 O ATOM 836 CB VAL A 55 -5.312 -3.445 -2.220 1.00 0.00 C ATOM 837 CG1 VAL A 55 -5.731 -3.120 -0.793 1.00 0.00 C ATOM 838 CG2 VAL A 55 -4.485 -2.306 -2.795 1.00 0.00 C ATOM 0 H VAL A 55 -4.903 -5.405 -4.302 1.00 0.00 H new ATOM 0 HA VAL A 55 -3.640 -4.738 -1.731 1.00 0.00 H new ATOM 0 HB VAL A 55 -6.212 -3.549 -2.826 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -6.248 -2.161 -0.775 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -6.398 -3.899 -0.423 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -4.847 -3.067 -0.157 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -5.044 -1.374 -2.714 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -3.551 -2.219 -2.241 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -4.267 -2.508 -3.844 1.00 0.00 H new ATOM 848 N ARG A 56 -5.059 -6.303 -0.536 1.00 0.00 N ATOM 849 CA ARG A 56 -5.780 -7.262 0.197 1.00 0.00 C ATOM 850 C ARG A 56 -5.948 -6.746 1.592 1.00 0.00 C ATOM 851 O ARG A 56 -4.965 -6.486 2.291 1.00 0.00 O ATOM 852 CB ARG A 56 -5.009 -8.525 0.218 1.00 0.00 C ATOM 853 CG ARG A 56 -4.698 -9.034 -1.172 1.00 0.00 C ATOM 854 CD ARG A 56 -5.928 -9.532 -1.918 1.00 0.00 C ATOM 855 NE ARG A 56 -6.626 -10.628 -1.217 1.00 0.00 N ATOM 856 CZ ARG A 56 -7.905 -10.982 -1.444 1.00 0.00 C ATOM 857 NH1 ARG A 56 -8.637 -10.304 -2.340 1.00 0.00 N ATOM 858 NH2 ARG A 56 -8.449 -12.008 -0.773 1.00 0.00 N ATOM 0 H ARG A 56 -4.227 -5.960 -0.056 1.00 0.00 H new ATOM 0 HA ARG A 56 -6.756 -7.446 -0.253 1.00 0.00 H new ATOM 0 HB2 ARG A 56 -4.077 -8.370 0.762 1.00 0.00 H new ATOM 0 HB3 ARG A 56 -5.573 -9.283 0.762 1.00 0.00 H new ATOM 0 HG2 ARG A 56 -4.230 -8.235 -1.748 1.00 0.00 H new ATOM 0 HG3 ARG A 56 -3.972 -9.844 -1.101 1.00 0.00 H new ATOM 0 HD2 ARG A 56 -6.620 -8.702 -2.061 1.00 0.00 H new ATOM 0 HD3 ARG A 56 -5.631 -9.874 -2.909 1.00 0.00 H new ATOM 0 HE ARG A 56 -6.105 -11.152 -0.514 1.00 0.00 H new ATOM 0 HH11 ARG A 56 -8.225 -9.522 -2.848 1.00 0.00 H new ATOM 0 HH12 ARG A 56 -9.606 -10.571 -2.513 1.00 0.00 H new ATOM 0 HH21 ARG A 56 -7.894 -12.522 -0.089 1.00 0.00 H new ATOM 0 HH22 ARG A 56 -9.418 -12.274 -0.947 1.00 0.00 H new ATOM 872 N LEU A 57 -7.157 -6.576 1.975 1.00 0.00 N ATOM 873 CA LEU A 57 -7.470 -6.029 3.279 1.00 0.00 C ATOM 874 C LEU A 57 -7.676 -7.097 4.329 1.00 0.00 C ATOM 875 O LEU A 57 -8.764 -7.617 4.518 1.00 0.00 O ATOM 876 CB LEU A 57 -8.604 -4.974 3.272 1.00 0.00 C ATOM 877 CG LEU A 57 -10.002 -5.430 2.852 1.00 0.00 C ATOM 878 CD1 LEU A 57 -11.035 -4.391 3.260 1.00 0.00 C ATOM 879 CD2 LEU A 57 -10.104 -5.685 1.349 1.00 0.00 C ATOM 0 H LEU A 57 -7.972 -6.806 1.407 1.00 0.00 H new ATOM 0 HA LEU A 57 -6.576 -5.477 3.567 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -8.676 -4.554 4.275 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -8.303 -4.164 2.608 1.00 0.00 H new ATOM 0 HG LEU A 57 -10.197 -6.373 3.362 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -12.027 -4.725 2.956 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -11.012 -4.260 4.342 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -10.808 -3.442 2.775 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -11.116 -6.006 1.102 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -9.873 -4.768 0.808 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -9.396 -6.463 1.063 1.00 0.00 H new ATOM 891 N ILE A 58 -6.574 -7.444 4.928 1.00 0.00 N ATOM 892 CA ILE A 58 -6.422 -8.360 6.014 1.00 0.00 C ATOM 893 C ILE A 58 -5.010 -8.163 6.475 1.00 0.00 C ATOM 894 O ILE A 58 -4.201 -7.684 5.686 1.00 0.00 O ATOM 895 CB ILE A 58 -6.585 -9.860 5.595 1.00 0.00 C ATOM 896 CG1 ILE A 58 -5.911 -10.161 4.230 1.00 0.00 C ATOM 897 CG2 ILE A 58 -8.033 -10.349 5.662 1.00 0.00 C ATOM 898 CD1 ILE A 58 -5.975 -11.615 3.803 1.00 0.00 C ATOM 0 H ILE A 58 -5.677 -7.054 4.639 1.00 0.00 H new ATOM 0 HA ILE A 58 -7.187 -8.166 6.766 1.00 0.00 H new ATOM 0 HB ILE A 58 -6.048 -10.444 6.342 1.00 0.00 H new ATOM 0 HG12 ILE A 58 -6.385 -9.549 3.463 1.00 0.00 H new ATOM 0 HG13 ILE A 58 -4.866 -9.856 4.280 1.00 0.00 H new ATOM 0 HG21 ILE A 58 -8.078 -11.395 5.360 1.00 0.00 H new ATOM 0 HG22 ILE A 58 -8.404 -10.250 6.682 1.00 0.00 H new ATOM 0 HG23 ILE A 58 -8.650 -9.751 4.992 1.00 0.00 H new ATOM 0 HD11 ILE A 58 -5.480 -11.733 2.839 1.00 0.00 H new ATOM 0 HD12 ILE A 58 -5.474 -12.235 4.547 1.00 0.00 H new ATOM 0 HD13 ILE A 58 -7.017 -11.923 3.716 1.00 0.00 H new