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= 0.0336 USER MOD Single : A 41 GLN : amide:sc= -0.062 X(o=-0.062,f=0) USER MOD Single : A 42 SER OG : rot 145:sc= 0.723 USER MOD Single : A 44 GLN : amide:sc= 0.0169 X(o=0.017,f=-0.044) USER MOD Single : A 49 THR OG1 : rot 180:sc= 0 USER MOD Single : A 53 ASN : amide:sc= -0.874 K(o=-0.87,f=-0.004) USER MOD Single : A 54 GLN : amide:sc= 0.312 K(o=0.31,f=-2.2!) USER MOD ----------------------------------------------------------------- ATOM 137 N PRO A 10 -8.590 5.717 3.783 1.00 0.00 N ATOM 138 CA PRO A 10 -7.352 6.318 4.227 1.00 0.00 C ATOM 139 C PRO A 10 -7.177 6.158 5.734 1.00 0.00 C ATOM 140 O PRO A 10 -8.093 6.427 6.510 1.00 0.00 O ATOM 141 CB PRO A 10 -7.474 7.796 3.846 1.00 0.00 C ATOM 142 CG PRO A 10 -8.853 7.992 3.287 1.00 0.00 C ATOM 143 CD PRO A 10 -9.615 6.710 3.482 1.00 0.00 C ATOM 0 HA PRO A 10 -6.482 5.847 3.769 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -7.316 8.433 4.716 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -6.717 8.068 3.110 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -9.356 8.816 3.792 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -8.803 8.250 2.229 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -10.335 6.796 4.296 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -10.176 6.442 2.587 1.00 0.00 H new ATOM 151 N GLY A 11 -6.013 5.713 6.124 1.00 0.00 N ATOM 152 CA GLY A 11 -5.725 5.458 7.506 1.00 0.00 C ATOM 153 C GLY A 11 -5.664 3.976 7.778 1.00 0.00 C ATOM 154 O GLY A 11 -5.220 3.549 8.844 1.00 0.00 O ATOM 0 H GLY A 11 -5.238 5.517 5.490 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -4.775 5.921 7.775 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -6.491 5.916 8.132 1.00 0.00 H new ATOM 158 N ASP A 12 -6.080 3.197 6.787 1.00 0.00 N ATOM 159 CA ASP A 12 -6.145 1.740 6.901 1.00 0.00 C ATOM 160 C ASP A 12 -4.730 1.150 6.860 1.00 0.00 C ATOM 161 O ASP A 12 -3.781 1.783 6.334 1.00 0.00 O ATOM 162 CB ASP A 12 -6.968 1.155 5.740 1.00 0.00 C ATOM 163 CG ASP A 12 -7.616 -0.189 6.067 1.00 0.00 C ATOM 164 OD1 ASP A 12 -8.842 -0.302 5.902 1.00 0.00 O ATOM 165 OD2 ASP A 12 -6.908 -1.118 6.506 1.00 0.00 O ATOM 0 H ASP A 12 -6.382 3.555 5.881 1.00 0.00 H new ATOM 0 HA ASP A 12 -6.621 1.485 7.848 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -7.746 1.866 5.463 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -6.321 1.035 4.871 1.00 0.00 H new ATOM 170 N VAL A 13 -4.594 -0.044 7.363 1.00 0.00 N ATOM 171 CA VAL A 13 -3.339 -0.740 7.435 1.00 0.00 C ATOM 172 C VAL A 13 -3.500 -2.017 6.634 1.00 0.00 C ATOM 173 O VAL A 13 -3.997 -3.025 7.124 1.00 0.00 O ATOM 174 CB VAL A 13 -2.921 -1.066 8.903 1.00 0.00 C ATOM 175 CG1 VAL A 13 -1.558 -1.740 8.945 1.00 0.00 C ATOM 176 CG2 VAL A 13 -2.912 0.195 9.763 1.00 0.00 C ATOM 0 H VAL A 13 -5.376 -0.576 7.746 1.00 0.00 H new ATOM 0 HA VAL A 13 -2.547 -0.109 7.032 1.00 0.00 H new ATOM 0 HB VAL A 13 -3.660 -1.756 9.310 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -1.291 -1.956 9.979 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -1.594 -2.670 8.378 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -0.811 -1.077 8.508 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -2.617 -0.061 10.781 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -2.203 0.912 9.349 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -3.909 0.635 9.774 1.00 0.00 H new ATOM 186 N VAL A 14 -3.093 -1.950 5.414 1.00 0.00 N ATOM 187 CA VAL A 14 -3.354 -2.980 4.449 1.00 0.00 C ATOM 188 C VAL A 14 -2.076 -3.651 3.996 1.00 0.00 C ATOM 189 O VAL A 14 -0.974 -3.308 4.437 1.00 0.00 O ATOM 190 CB VAL A 14 -4.052 -2.359 3.203 1.00 0.00 C ATOM 191 CG1 VAL A 14 -5.389 -1.760 3.580 1.00 0.00 C ATOM 192 CG2 VAL A 14 -3.173 -1.279 2.583 1.00 0.00 C ATOM 0 H VAL A 14 -2.558 -1.164 5.044 1.00 0.00 H new ATOM 0 HA VAL A 14 -3.994 -3.725 4.922 1.00 0.00 H new ATOM 0 HB VAL A 14 -4.211 -3.156 2.477 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -5.859 -1.332 2.694 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -6.033 -2.537 3.992 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -5.240 -0.979 4.325 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -3.676 -0.855 1.713 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -2.991 -0.493 3.316 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -2.223 -1.715 2.276 1.00 0.00 H new ATOM 202 N LYS A 15 -2.233 -4.617 3.148 1.00 0.00 N ATOM 203 CA LYS A 15 -1.140 -5.246 2.493 1.00 0.00 C ATOM 204 C LYS A 15 -1.225 -4.932 1.027 1.00 0.00 C ATOM 205 O LYS A 15 -2.280 -5.112 0.395 1.00 0.00 O ATOM 206 CB LYS A 15 -1.129 -6.753 2.737 1.00 0.00 C ATOM 207 CG LYS A 15 -2.494 -7.399 2.676 1.00 0.00 C ATOM 208 CD LYS A 15 -2.409 -8.892 2.835 1.00 0.00 C ATOM 209 CE LYS A 15 -3.783 -9.522 2.757 1.00 0.00 C ATOM 210 NZ LYS A 15 -3.758 -10.986 2.994 1.00 0.00 N ATOM 0 H LYS A 15 -3.144 -4.995 2.889 1.00 0.00 H new ATOM 0 HA LYS A 15 -0.204 -4.863 2.899 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -0.482 -7.225 1.997 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -0.690 -6.948 3.715 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -3.128 -6.985 3.460 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -2.967 -7.161 1.724 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -1.769 -9.309 2.058 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -1.947 -9.134 3.792 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -4.436 -9.051 3.491 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -4.213 -9.325 1.775 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -4.724 -11.365 2.929 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -3.158 -11.443 2.278 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -3.374 -11.178 3.941 1.00 0.00 H new ATOM 224 N VAL A 16 -0.163 -4.424 0.505 1.00 0.00 N ATOM 225 CA VAL A 16 -0.088 -4.061 -0.873 1.00 0.00 C ATOM 226 C VAL A 16 1.118 -4.719 -1.461 1.00 0.00 C ATOM 227 O VAL A 16 2.194 -4.723 -0.855 1.00 0.00 O ATOM 228 CB VAL A 16 0.012 -2.513 -1.079 1.00 0.00 C ATOM 229 CG1 VAL A 16 0.116 -2.153 -2.556 1.00 0.00 C ATOM 230 CG2 VAL A 16 -1.180 -1.809 -0.472 1.00 0.00 C ATOM 0 H VAL A 16 0.693 -4.245 1.030 1.00 0.00 H new ATOM 0 HA VAL A 16 -1.003 -4.390 -1.366 1.00 0.00 H new ATOM 0 HB VAL A 16 0.919 -2.181 -0.574 1.00 0.00 H new ATOM 0 HG11 VAL A 16 0.184 -1.070 -2.663 1.00 0.00 H new ATOM 0 HG12 VAL A 16 1.006 -2.616 -2.982 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -0.768 -2.515 -3.082 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -1.086 -0.734 -0.629 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -2.094 -2.167 -0.946 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -1.220 -2.018 0.597 1.00 0.00 H new ATOM 240 N LEU A 17 0.952 -5.311 -2.592 1.00 0.00 N ATOM 241 CA LEU A 17 2.065 -5.900 -3.262 1.00 0.00 C ATOM 242 C LEU A 17 2.751 -4.808 -4.073 1.00 0.00 C ATOM 243 O LEU A 17 2.333 -4.458 -5.183 1.00 0.00 O ATOM 244 CB LEU A 17 1.644 -7.175 -4.058 1.00 0.00 C ATOM 245 CG LEU A 17 2.728 -7.978 -4.828 1.00 0.00 C ATOM 246 CD1 LEU A 17 2.223 -9.382 -5.101 1.00 0.00 C ATOM 247 CD2 LEU A 17 3.073 -7.325 -6.162 1.00 0.00 C ATOM 0 H LEU A 17 0.058 -5.402 -3.075 1.00 0.00 H new ATOM 0 HA LEU A 17 2.803 -6.285 -2.558 1.00 0.00 H new ATOM 0 HB2 LEU A 17 1.167 -7.858 -3.355 1.00 0.00 H new ATOM 0 HB3 LEU A 17 0.883 -6.876 -4.779 1.00 0.00 H new ATOM 0 HG LEU A 17 3.623 -8.000 -4.206 1.00 0.00 H new ATOM 0 HD11 LEU A 17 2.985 -9.944 -5.641 1.00 0.00 H new ATOM 0 HD12 LEU A 17 2.006 -9.881 -4.156 1.00 0.00 H new ATOM 0 HD13 LEU A 17 1.315 -9.332 -5.702 1.00 0.00 H new ATOM 0 HD21 LEU A 17 3.835 -7.916 -6.670 1.00 0.00 H new ATOM 0 HD22 LEU A 17 2.179 -7.273 -6.784 1.00 0.00 H new ATOM 0 HD23 LEU A 17 3.452 -6.318 -5.987 1.00 0.00 H new ATOM 259 N GLU A 18 3.723 -4.196 -3.419 1.00 0.00 N ATOM 260 CA GLU A 18 4.501 -3.088 -3.950 1.00 0.00 C ATOM 261 C GLU A 18 5.357 -3.566 -5.113 1.00 0.00 C ATOM 262 O GLU A 18 5.361 -2.990 -6.195 1.00 0.00 O ATOM 263 CB GLU A 18 5.403 -2.545 -2.831 1.00 0.00 C ATOM 264 CG GLU A 18 6.225 -1.333 -3.214 1.00 0.00 C ATOM 265 CD GLU A 18 7.223 -0.944 -2.149 1.00 0.00 C ATOM 266 OE1 GLU A 18 6.857 -0.286 -1.149 1.00 0.00 O ATOM 267 OE2 GLU A 18 8.406 -1.277 -2.308 1.00 0.00 O ATOM 0 H GLU A 18 4.002 -4.464 -2.475 1.00 0.00 H new ATOM 0 HA GLU A 18 3.834 -2.304 -4.307 1.00 0.00 H new ATOM 0 HB2 GLU A 18 4.781 -2.289 -1.973 1.00 0.00 H new ATOM 0 HB3 GLU A 18 6.078 -3.338 -2.510 1.00 0.00 H new ATOM 0 HG2 GLU A 18 6.754 -1.538 -4.145 1.00 0.00 H new ATOM 0 HG3 GLU A 18 5.558 -0.492 -3.405 1.00 0.00 H new ATOM 274 N SER A 19 6.066 -4.624 -4.879 1.00 0.00 N ATOM 275 CA SER A 19 6.931 -5.183 -5.854 1.00 0.00 C ATOM 276 C SER A 19 6.699 -6.661 -5.903 1.00 0.00 C ATOM 277 O SER A 19 6.365 -7.260 -4.889 1.00 0.00 O ATOM 278 CB SER A 19 8.382 -4.904 -5.476 1.00 0.00 C ATOM 279 OG SER A 19 9.286 -5.412 -6.450 1.00 0.00 O ATOM 0 H SER A 19 6.056 -5.127 -3.992 1.00 0.00 H new ATOM 0 HA SER A 19 6.730 -4.740 -6.829 1.00 0.00 H new ATOM 0 HB2 SER A 19 8.530 -3.830 -5.368 1.00 0.00 H new ATOM 0 HB3 SER A 19 8.599 -5.355 -4.508 1.00 0.00 H new ATOM 0 HG SER A 19 10.206 -5.214 -6.177 1.00 0.00 H new ATOM 285 N ALA A 20 6.899 -7.256 -7.060 1.00 0.00 N ATOM 286 CA ALA A 20 6.749 -8.692 -7.217 1.00 0.00 C ATOM 287 C ALA A 20 7.892 -9.420 -6.514 1.00 0.00 C ATOM 288 O ALA A 20 7.796 -10.593 -6.214 1.00 0.00 O ATOM 289 CB ALA A 20 6.703 -9.061 -8.692 1.00 0.00 C ATOM 0 H ALA A 20 7.168 -6.765 -7.913 1.00 0.00 H new ATOM 0 HA ALA A 20 5.809 -9.000 -6.758 1.00 0.00 H new ATOM 0 HB1 ALA A 20 6.590 -10.140 -8.794 1.00 0.00 H new ATOM 0 HB2 ALA A 20 5.858 -8.562 -9.166 1.00 0.00 H new ATOM 0 HB3 ALA A 20 7.628 -8.746 -9.175 1.00 0.00 H new ATOM 295 N ALA A 21 8.966 -8.687 -6.242 1.00 0.00 N ATOM 296 CA ALA A 21 10.119 -9.246 -5.563 1.00 0.00 C ATOM 297 C ALA A 21 9.987 -9.085 -4.051 1.00 0.00 C ATOM 298 O ALA A 21 10.701 -9.716 -3.290 1.00 0.00 O ATOM 299 CB ALA A 21 11.397 -8.583 -6.061 1.00 0.00 C ATOM 0 H ALA A 21 9.058 -7.700 -6.484 1.00 0.00 H new ATOM 0 HA ALA A 21 10.168 -10.311 -5.788 1.00 0.00 H new ATOM 0 HB1 ALA A 21 12.255 -9.012 -5.543 1.00 0.00 H new ATOM 0 HB2 ALA A 21 11.500 -8.750 -7.133 1.00 0.00 H new ATOM 0 HB3 ALA A 21 11.352 -7.512 -5.863 1.00 0.00 H new ATOM 305 N LEU A 22 9.080 -8.215 -3.626 1.00 0.00 N ATOM 306 CA LEU A 22 8.864 -8.000 -2.199 1.00 0.00 C ATOM 307 C LEU A 22 7.587 -8.681 -1.737 1.00 0.00 C ATOM 308 O LEU A 22 7.494 -9.146 -0.609 1.00 0.00 O ATOM 309 CB LEU A 22 8.820 -6.501 -1.865 1.00 0.00 C ATOM 310 CG LEU A 22 10.101 -5.702 -2.152 1.00 0.00 C ATOM 311 CD1 LEU A 22 9.900 -4.237 -1.810 1.00 0.00 C ATOM 312 CD2 LEU A 22 11.283 -6.265 -1.368 1.00 0.00 C ATOM 0 H LEU A 22 8.489 -7.653 -4.238 1.00 0.00 H new ATOM 0 HA LEU A 22 9.705 -8.443 -1.666 1.00 0.00 H new ATOM 0 HB2 LEU A 22 8.002 -6.049 -2.426 1.00 0.00 H new ATOM 0 HB3 LEU A 22 8.579 -6.393 -0.807 1.00 0.00 H new ATOM 0 HG LEU A 22 10.321 -5.790 -3.216 1.00 0.00 H new ATOM 0 HD11 LEU A 22 10.817 -3.685 -2.019 1.00 0.00 H new ATOM 0 HD12 LEU A 22 9.087 -3.831 -2.412 1.00 0.00 H new ATOM 0 HD13 LEU A 22 9.652 -4.141 -0.753 1.00 0.00 H new ATOM 0 HD21 LEU A 22 12.177 -5.682 -1.589 1.00 0.00 H new ATOM 0 HD22 LEU A 22 11.070 -6.212 -0.300 1.00 0.00 H new ATOM 0 HD23 LEU A 22 11.448 -7.304 -1.654 1.00 0.00 H new ATOM 324 N GLY A 23 6.607 -8.727 -2.612 1.00 0.00 N ATOM 325 CA GLY A 23 5.365 -9.346 -2.286 1.00 0.00 C ATOM 326 C GLY A 23 4.441 -8.383 -1.598 1.00 0.00 C ATOM 327 O GLY A 23 4.566 -7.155 -1.758 1.00 0.00 O ATOM 0 H GLY A 23 6.657 -8.339 -3.554 1.00 0.00 H new ATOM 0 HA2 GLY A 23 4.893 -9.721 -3.194 1.00 0.00 H new ATOM 0 HA3 GLY A 23 5.543 -10.207 -1.641 1.00 0.00 H new ATOM 331 N TRP A 24 3.503 -8.927 -0.882 1.00 0.00 N ATOM 332 CA TRP A 24 2.558 -8.173 -0.101 1.00 0.00 C ATOM 333 C TRP A 24 3.226 -7.597 1.130 1.00 0.00 C ATOM 334 O TRP A 24 3.510 -8.313 2.088 1.00 0.00 O ATOM 335 CB TRP A 24 1.385 -9.067 0.308 1.00 0.00 C ATOM 336 CG TRP A 24 0.606 -9.574 -0.858 1.00 0.00 C ATOM 337 CD1 TRP A 24 0.785 -10.749 -1.528 1.00 0.00 C ATOM 338 CD2 TRP A 24 -0.462 -8.900 -1.501 1.00 0.00 C ATOM 339 NE1 TRP A 24 -0.123 -10.844 -2.553 1.00 0.00 N ATOM 340 CE2 TRP A 24 -0.899 -9.716 -2.559 1.00 0.00 C ATOM 341 CE3 TRP A 24 -1.090 -7.683 -1.283 1.00 0.00 C ATOM 342 CZ2 TRP A 24 -1.942 -9.344 -3.402 1.00 0.00 C ATOM 343 CZ3 TRP A 24 -2.115 -7.318 -2.113 1.00 0.00 C ATOM 344 CH2 TRP A 24 -2.534 -8.142 -3.164 1.00 0.00 C ATOM 0 H TRP A 24 3.367 -9.936 -0.821 1.00 0.00 H new ATOM 0 HA TRP A 24 2.183 -7.350 -0.709 1.00 0.00 H new ATOM 0 HB2 TRP A 24 1.763 -9.913 0.881 1.00 0.00 H new ATOM 0 HB3 TRP A 24 0.721 -8.507 0.966 1.00 0.00 H new ATOM 0 HD1 TRP A 24 1.530 -11.493 -1.288 1.00 0.00 H new ATOM 0 HE1 TRP A 24 -0.206 -11.626 -3.203 1.00 0.00 H new ATOM 0 HE3 TRP A 24 -0.777 -7.037 -0.476 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 -2.268 -9.982 -4.210 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 -2.612 -6.373 -1.953 1.00 0.00 H new ATOM 0 HH2 TRP A 24 -3.344 -7.817 -3.800 1.00 0.00 H new ATOM 355 N VAL A 25 3.488 -6.326 1.091 1.00 0.00 N ATOM 356 CA VAL A 25 4.099 -5.649 2.195 1.00 0.00 C ATOM 357 C VAL A 25 3.043 -4.838 2.903 1.00 0.00 C ATOM 358 O VAL A 25 1.965 -4.596 2.344 1.00 0.00 O ATOM 359 CB VAL A 25 5.290 -4.734 1.760 1.00 0.00 C ATOM 360 CG1 VAL A 25 6.403 -5.558 1.130 1.00 0.00 C ATOM 361 CG2 VAL A 25 4.834 -3.638 0.799 1.00 0.00 C ATOM 0 H VAL A 25 3.284 -5.727 0.291 1.00 0.00 H new ATOM 0 HA VAL A 25 4.520 -6.399 2.864 1.00 0.00 H new ATOM 0 HB VAL A 25 5.676 -4.253 2.659 1.00 0.00 H new ATOM 0 HG11 VAL A 25 7.221 -4.900 0.835 1.00 0.00 H new ATOM 0 HG12 VAL A 25 6.768 -6.289 1.852 1.00 0.00 H new ATOM 0 HG13 VAL A 25 6.019 -6.076 0.251 1.00 0.00 H new ATOM 0 HG21 VAL A 25 5.688 -3.022 0.518 1.00 0.00 H new ATOM 0 HG22 VAL A 25 4.405 -4.092 -0.094 1.00 0.00 H new ATOM 0 HG23 VAL A 25 4.083 -3.016 1.286 1.00 0.00 H new ATOM 371 N ARG A 26 3.320 -4.429 4.110 1.00 0.00 N ATOM 372 CA ARG A 26 2.355 -3.670 4.851 1.00 0.00 C ATOM 373 C ARG A 26 2.402 -2.239 4.381 1.00 0.00 C ATOM 374 O ARG A 26 3.478 -1.608 4.360 1.00 0.00 O ATOM 375 CB ARG A 26 2.627 -3.728 6.341 1.00 0.00 C ATOM 376 CG ARG A 26 1.477 -3.201 7.190 1.00 0.00 C ATOM 377 CD ARG A 26 1.897 -2.991 8.633 1.00 0.00 C ATOM 378 NE ARG A 26 2.528 -4.183 9.239 1.00 0.00 N ATOM 379 CZ ARG A 26 3.744 -4.170 9.829 1.00 0.00 C ATOM 380 NH1 ARG A 26 4.523 -3.082 9.742 1.00 0.00 N ATOM 381 NH2 ARG A 26 4.194 -5.265 10.462 1.00 0.00 N ATOM 0 H ARG A 26 4.198 -4.607 4.597 1.00 0.00 H new ATOM 0 HA ARG A 26 1.367 -4.097 4.678 1.00 0.00 H new ATOM 0 HB2 ARG A 26 2.834 -4.760 6.624 1.00 0.00 H new ATOM 0 HB3 ARG A 26 3.525 -3.151 6.561 1.00 0.00 H new ATOM 0 HG2 ARG A 26 1.119 -2.259 6.774 1.00 0.00 H new ATOM 0 HG3 ARG A 26 0.644 -3.903 7.152 1.00 0.00 H new ATOM 0 HD2 ARG A 26 2.594 -2.155 8.683 1.00 0.00 H new ATOM 0 HD3 ARG A 26 1.023 -2.713 9.222 1.00 0.00 H new ATOM 0 HE ARG A 26 2.017 -5.065 9.210 1.00 0.00 H new ATOM 0 HH11 ARG A 26 4.198 -2.262 9.230 1.00 0.00 H new ATOM 0 HH12 ARG A 26 5.440 -3.075 10.188 1.00 0.00 H new ATOM 0 HH21 ARG A 26 3.618 -6.106 10.498 1.00 0.00 H new ATOM 0 HH22 ARG A 26 5.112 -5.256 10.907 1.00 0.00 H new ATOM 395 N ALA A 27 1.275 -1.743 4.012 1.00 0.00 N ATOM 396 CA ALA A 27 1.157 -0.415 3.518 1.00 0.00 C ATOM 397 C ALA A 27 0.004 0.264 4.180 1.00 0.00 C ATOM 398 O ALA A 27 -0.871 -0.380 4.753 1.00 0.00 O ATOM 399 CB ALA A 27 1.015 -0.400 2.006 1.00 0.00 C ATOM 0 H ALA A 27 0.394 -2.256 4.045 1.00 0.00 H new ATOM 0 HA ALA A 27 2.069 0.132 3.757 1.00 0.00 H new ATOM 0 HB1 ALA A 27 0.927 0.630 1.659 1.00 0.00 H new ATOM 0 HB2 ALA A 27 1.893 -0.862 1.554 1.00 0.00 H new ATOM 0 HB3 ALA A 27 0.123 -0.957 1.719 1.00 0.00 H new ATOM 405 N ARG A 28 0.007 1.536 4.130 1.00 0.00 N ATOM 406 CA ARG A 28 -1.002 2.304 4.754 1.00 0.00 C ATOM 407 C ARG A 28 -1.600 3.219 3.732 1.00 0.00 C ATOM 408 O ARG A 28 -0.878 3.946 3.047 1.00 0.00 O ATOM 409 CB ARG A 28 -0.355 3.061 5.898 1.00 0.00 C ATOM 410 CG ARG A 28 -1.275 3.800 6.845 1.00 0.00 C ATOM 411 CD ARG A 28 -0.492 4.191 8.097 1.00 0.00 C ATOM 412 NE ARG A 28 0.010 2.985 8.809 1.00 0.00 N ATOM 413 CZ ARG A 28 1.287 2.502 8.748 1.00 0.00 C ATOM 414 NH1 ARG A 28 2.242 3.164 8.112 1.00 0.00 N ATOM 415 NH2 ARG A 28 1.604 1.357 9.337 1.00 0.00 N ATOM 0 H ARG A 28 0.719 2.086 3.649 1.00 0.00 H new ATOM 0 HA ARG A 28 -1.807 1.688 5.156 1.00 0.00 H new ATOM 0 HB2 ARG A 28 0.233 2.353 6.482 1.00 0.00 H new ATOM 0 HB3 ARG A 28 0.344 3.782 5.474 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -1.678 4.689 6.360 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -2.123 3.171 7.113 1.00 0.00 H new ATOM 0 HD2 ARG A 28 0.347 4.830 7.821 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -1.130 4.772 8.763 1.00 0.00 H new ATOM 0 HE ARG A 28 -0.655 2.476 9.392 1.00 0.00 H new ATOM 0 HH11 ARG A 28 2.031 4.052 7.656 1.00 0.00 H new ATOM 0 HH12 ARG A 28 3.189 2.786 8.078 1.00 0.00 H new ATOM 0 HH21 ARG A 28 0.892 0.829 9.841 1.00 0.00 H new ATOM 0 HH22 ARG A 28 2.560 1.005 9.286 1.00 0.00 H new ATOM 429 N VAL A 29 -2.896 3.134 3.580 1.00 0.00 N ATOM 430 CA VAL A 29 -3.612 3.973 2.646 1.00 0.00 C ATOM 431 C VAL A 29 -3.608 5.360 3.196 1.00 0.00 C ATOM 432 O VAL A 29 -4.089 5.596 4.291 1.00 0.00 O ATOM 433 CB VAL A 29 -5.070 3.491 2.438 1.00 0.00 C ATOM 434 CG1 VAL A 29 -5.769 4.320 1.364 1.00 0.00 C ATOM 435 CG2 VAL A 29 -5.114 2.010 2.079 1.00 0.00 C ATOM 0 H VAL A 29 -3.487 2.483 4.098 1.00 0.00 H new ATOM 0 HA VAL A 29 -3.123 3.931 1.673 1.00 0.00 H new ATOM 0 HB VAL A 29 -5.601 3.628 3.380 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -6.791 3.963 1.236 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -5.786 5.367 1.666 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -5.230 4.223 0.421 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -6.150 1.700 1.939 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -4.557 1.842 1.157 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -4.666 1.427 2.884 1.00 0.00 H new ATOM 445 N ILE A 30 -3.024 6.249 2.476 1.00 0.00 N ATOM 446 CA ILE A 30 -2.916 7.595 2.918 1.00 0.00 C ATOM 447 C ILE A 30 -4.121 8.362 2.429 1.00 0.00 C ATOM 448 O ILE A 30 -4.709 9.164 3.153 1.00 0.00 O ATOM 449 CB ILE A 30 -1.604 8.266 2.404 1.00 0.00 C ATOM 450 CG1 ILE A 30 -0.356 7.449 2.814 1.00 0.00 C ATOM 451 CG2 ILE A 30 -1.485 9.713 2.891 1.00 0.00 C ATOM 452 CD1 ILE A 30 -0.169 7.278 4.316 1.00 0.00 C ATOM 0 H ILE A 30 -2.607 6.065 1.563 1.00 0.00 H new ATOM 0 HA ILE A 30 -2.878 7.606 4.007 1.00 0.00 H new ATOM 0 HB ILE A 30 -1.656 8.282 1.315 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -0.418 6.462 2.355 1.00 0.00 H new ATOM 0 HG13 ILE A 30 0.530 7.935 2.405 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -0.560 10.149 2.514 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -2.334 10.291 2.525 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -1.477 9.731 3.981 1.00 0.00 H new ATOM 0 HD11 ILE A 30 0.731 6.693 4.506 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -0.070 8.257 4.784 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -1.033 6.761 4.734 1.00 0.00 H new ATOM 464 N ARG A 31 -4.487 8.121 1.192 1.00 0.00 N ATOM 465 CA ARG A 31 -5.556 8.762 0.604 1.00 0.00 C ATOM 466 C ARG A 31 -6.093 7.919 -0.531 1.00 0.00 C ATOM 467 O ARG A 31 -5.378 7.134 -1.139 1.00 0.00 O ATOM 468 CB ARG A 31 -4.974 10.000 0.059 1.00 0.00 C ATOM 469 CG ARG A 31 -5.756 10.737 -0.929 1.00 0.00 C ATOM 470 CD ARG A 31 -6.967 11.447 -0.339 1.00 0.00 C ATOM 471 NE ARG A 31 -6.606 12.406 0.720 1.00 0.00 N ATOM 472 CZ ARG A 31 -7.465 13.263 1.306 1.00 0.00 C ATOM 473 NH1 ARG A 31 -8.743 13.320 0.902 1.00 0.00 N ATOM 474 NH2 ARG A 31 -7.041 14.058 2.296 1.00 0.00 N ATOM 0 H ARG A 31 -4.015 7.452 0.583 1.00 0.00 H new ATOM 0 HA ARG A 31 -6.375 8.944 1.300 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -4.769 10.671 0.894 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -4.014 9.750 -0.392 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -5.114 11.473 -1.413 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -6.091 10.047 -1.704 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -7.497 11.972 -1.133 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -7.655 10.706 0.067 1.00 0.00 H new ATOM 0 HE ARG A 31 -5.635 12.422 1.032 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -9.067 12.713 0.149 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -9.390 13.970 1.348 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -6.070 14.014 2.605 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -7.689 14.708 2.741 1.00 0.00 H new ATOM 575 N VAL A 38 -4.755 5.253 -5.909 1.00 0.00 N ATOM 576 CA VAL A 38 -4.780 4.993 -4.513 1.00 0.00 C ATOM 577 C VAL A 38 -3.434 5.396 -3.997 1.00 0.00 C ATOM 578 O VAL A 38 -2.399 5.071 -4.591 1.00 0.00 O ATOM 579 CB VAL A 38 -5.049 3.512 -4.157 1.00 0.00 C ATOM 580 CG1 VAL A 38 -5.338 3.358 -2.666 1.00 0.00 C ATOM 581 CG2 VAL A 38 -6.175 2.915 -4.996 1.00 0.00 C ATOM 0 HA VAL A 38 -5.601 5.551 -4.062 1.00 0.00 H new ATOM 0 HB VAL A 38 -4.144 2.953 -4.393 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -5.524 2.309 -2.438 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -4.480 3.708 -2.091 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -6.216 3.948 -2.403 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -6.328 1.874 -4.711 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -7.093 3.477 -4.825 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -5.909 2.967 -6.052 1.00 0.00 H new ATOM 591 N VAL A 39 -3.445 6.168 -2.992 1.00 0.00 N ATOM 592 CA VAL A 39 -2.238 6.660 -2.382 1.00 0.00 C ATOM 593 C VAL A 39 -1.936 5.804 -1.180 1.00 0.00 C ATOM 594 O VAL A 39 -2.682 5.837 -0.190 1.00 0.00 O ATOM 595 CB VAL A 39 -2.414 8.138 -1.932 1.00 0.00 C ATOM 596 CG1 VAL A 39 -1.143 8.718 -1.337 1.00 0.00 C ATOM 597 CG2 VAL A 39 -2.927 9.013 -3.065 1.00 0.00 C ATOM 0 H VAL A 39 -4.300 6.496 -2.543 1.00 0.00 H new ATOM 0 HA VAL A 39 -1.422 6.616 -3.103 1.00 0.00 H new ATOM 0 HB VAL A 39 -3.166 8.130 -1.143 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -1.319 9.752 -1.039 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -0.850 8.134 -0.465 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -0.346 8.686 -2.080 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -3.037 10.038 -2.712 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -2.219 8.989 -3.893 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -3.894 8.640 -3.404 1.00 0.00 H new ATOM 607 N VAL A 40 -0.892 5.037 -1.254 1.00 0.00 N ATOM 608 CA VAL A 40 -0.536 4.161 -0.171 1.00 0.00 C ATOM 609 C VAL A 40 0.938 4.273 0.068 1.00 0.00 C ATOM 610 O VAL A 40 1.709 4.509 -0.857 1.00 0.00 O ATOM 611 CB VAL A 40 -0.891 2.649 -0.432 1.00 0.00 C ATOM 612 CG1 VAL A 40 -2.377 2.437 -0.634 1.00 0.00 C ATOM 613 CG2 VAL A 40 -0.122 2.089 -1.618 1.00 0.00 C ATOM 0 H VAL A 40 -0.265 4.997 -2.058 1.00 0.00 H new ATOM 0 HA VAL A 40 -1.119 4.476 0.695 1.00 0.00 H new ATOM 0 HB VAL A 40 -0.591 2.107 0.465 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -2.573 1.379 -0.811 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -2.915 2.762 0.256 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -2.714 3.017 -1.493 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -0.393 1.044 -1.767 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -0.369 2.659 -2.514 1.00 0.00 H new ATOM 0 HG23 VAL A 40 0.948 2.162 -1.425 1.00 0.00 H new ATOM 623 N GLN A 41 1.321 4.133 1.278 1.00 0.00 N ATOM 624 CA GLN A 41 2.694 4.174 1.615 1.00 0.00 C ATOM 625 C GLN A 41 3.040 2.976 2.449 1.00 0.00 C ATOM 626 O GLN A 41 2.410 2.728 3.482 1.00 0.00 O ATOM 627 CB GLN A 41 3.027 5.479 2.336 1.00 0.00 C ATOM 628 CG GLN A 41 4.472 5.611 2.789 1.00 0.00 C ATOM 629 CD GLN A 41 4.731 6.906 3.515 1.00 0.00 C ATOM 630 OE1 GLN A 41 4.578 6.991 4.718 1.00 0.00 O ATOM 631 NE2 GLN A 41 5.148 7.913 2.795 1.00 0.00 N ATOM 0 H GLN A 41 0.692 3.986 2.067 1.00 0.00 H new ATOM 0 HA GLN A 41 3.295 4.143 0.706 1.00 0.00 H new ATOM 0 HB2 GLN A 41 2.792 6.313 1.674 1.00 0.00 H new ATOM 0 HB3 GLN A 41 2.379 5.571 3.207 1.00 0.00 H new ATOM 0 HG2 GLN A 41 4.723 4.775 3.442 1.00 0.00 H new ATOM 0 HG3 GLN A 41 5.129 5.546 1.922 1.00 0.00 H new ATOM 0 HE21 GLN A 41 5.265 7.806 1.787 1.00 0.00 H new ATOM 0 HE22 GLN A 41 5.357 8.807 3.240 1.00 0.00 H new ATOM 640 N SER A 42 3.974 2.203 1.961 1.00 0.00 N ATOM 641 CA SER A 42 4.504 1.072 2.678 1.00 0.00 C ATOM 642 C SER A 42 5.234 1.568 3.909 1.00 0.00 C ATOM 643 O SER A 42 5.705 2.716 3.926 1.00 0.00 O ATOM 644 CB SER A 42 5.472 0.308 1.766 1.00 0.00 C ATOM 645 OG SER A 42 4.820 -0.218 0.645 1.00 0.00 O ATOM 0 H SER A 42 4.394 2.343 1.042 1.00 0.00 H new ATOM 0 HA SER A 42 3.696 0.406 2.981 1.00 0.00 H new ATOM 0 HB2 SER A 42 6.271 0.975 1.443 1.00 0.00 H new ATOM 0 HB3 SER A 42 5.940 -0.501 2.328 1.00 0.00 H new ATOM 0 HG SER A 42 5.424 -0.192 -0.127 1.00 0.00 H new ATOM 651 N ASP A 43 5.385 0.712 4.922 1.00 0.00 N ATOM 652 CA ASP A 43 6.114 1.096 6.169 1.00 0.00 C ATOM 653 C ASP A 43 7.606 1.370 5.921 1.00 0.00 C ATOM 654 O ASP A 43 8.360 1.652 6.832 1.00 0.00 O ATOM 655 CB ASP A 43 5.943 0.087 7.328 1.00 0.00 C ATOM 656 CG ASP A 43 4.596 0.161 8.029 1.00 0.00 C ATOM 657 OD1 ASP A 43 4.118 1.274 8.320 1.00 0.00 O ATOM 658 OD2 ASP A 43 4.021 -0.902 8.356 1.00 0.00 O ATOM 0 H ASP A 43 5.024 -0.242 4.921 1.00 0.00 H new ATOM 0 HA ASP A 43 5.640 2.026 6.482 1.00 0.00 H new ATOM 0 HB2 ASP A 43 6.082 -0.922 6.939 1.00 0.00 H new ATOM 0 HB3 ASP A 43 6.731 0.257 8.062 1.00 0.00 H new ATOM 663 N GLN A 44 8.000 1.287 4.667 1.00 0.00 N ATOM 664 CA GLN A 44 9.339 1.598 4.230 1.00 0.00 C ATOM 665 C GLN A 44 9.432 3.108 3.932 1.00 0.00 C ATOM 666 O GLN A 44 10.488 3.613 3.583 1.00 0.00 O ATOM 667 CB GLN A 44 9.644 0.854 2.934 1.00 0.00 C ATOM 668 CG GLN A 44 9.462 -0.654 2.962 1.00 0.00 C ATOM 669 CD GLN A 44 9.847 -1.286 1.630 1.00 0.00 C ATOM 670 OE1 GLN A 44 10.986 -1.667 1.426 1.00 0.00 O ATOM 671 NE2 GLN A 44 8.915 -1.356 0.705 1.00 0.00 N ATOM 0 H GLN A 44 7.383 0.995 3.910 1.00 0.00 H new ATOM 0 HA GLN A 44 10.043 1.307 5.010 1.00 0.00 H new ATOM 0 HB2 GLN A 44 9.007 1.260 2.149 1.00 0.00 H new ATOM 0 HB3 GLN A 44 10.675 1.069 2.651 1.00 0.00 H new ATOM 0 HG2 GLN A 44 10.072 -1.081 3.758 1.00 0.00 H new ATOM 0 HG3 GLN A 44 8.424 -0.892 3.193 1.00 0.00 H new ATOM 0 HE21 GLN A 44 7.970 -1.029 0.907 1.00 0.00 H new ATOM 0 HE22 GLN A 44 9.137 -1.738 -0.215 1.00 0.00 H new ATOM 680 N GLY A 45 8.289 3.794 4.006 1.00 0.00 N ATOM 681 CA GLY A 45 8.228 5.225 3.714 1.00 0.00 C ATOM 682 C GLY A 45 8.046 5.482 2.229 1.00 0.00 C ATOM 683 O GLY A 45 8.117 6.611 1.755 1.00 0.00 O ATOM 0 H GLY A 45 7.394 3.380 4.266 1.00 0.00 H new ATOM 0 HA2 GLY A 45 7.403 5.675 4.266 1.00 0.00 H new ATOM 0 HA3 GLY A 45 9.143 5.707 4.058 1.00 0.00 H new ATOM 687 N ARG A 46 7.787 4.426 1.509 1.00 0.00 N ATOM 688 CA ARG A 46 7.633 4.450 0.101 1.00 0.00 C ATOM 689 C ARG A 46 6.166 4.564 -0.272 1.00 0.00 C ATOM 690 O ARG A 46 5.386 3.664 0.014 1.00 0.00 O ATOM 691 CB ARG A 46 8.265 3.170 -0.438 1.00 0.00 C ATOM 692 CG ARG A 46 9.759 3.196 -0.402 1.00 0.00 C ATOM 693 CD ARG A 46 10.350 1.804 -0.356 1.00 0.00 C ATOM 694 NE ARG A 46 10.067 0.963 -1.519 1.00 0.00 N ATOM 695 CZ ARG A 46 10.986 0.537 -2.396 1.00 0.00 C ATOM 696 NH1 ARG A 46 12.211 1.085 -2.424 1.00 0.00 N ATOM 697 NH2 ARG A 46 10.676 -0.430 -3.236 1.00 0.00 N ATOM 0 H ARG A 46 7.675 3.496 1.912 1.00 0.00 H new ATOM 0 HA ARG A 46 8.126 5.318 -0.338 1.00 0.00 H new ATOM 0 HB2 ARG A 46 7.908 2.321 0.145 1.00 0.00 H new ATOM 0 HB3 ARG A 46 7.935 3.013 -1.465 1.00 0.00 H new ATOM 0 HG2 ARG A 46 10.134 3.720 -1.281 1.00 0.00 H new ATOM 0 HG3 ARG A 46 10.091 3.760 0.470 1.00 0.00 H new ATOM 0 HD2 ARG A 46 11.431 1.890 -0.246 1.00 0.00 H new ATOM 0 HD3 ARG A 46 9.978 1.299 0.535 1.00 0.00 H new ATOM 0 HE ARG A 46 9.099 0.680 -1.674 1.00 0.00 H new ATOM 0 HH11 ARG A 46 12.450 1.833 -1.773 1.00 0.00 H new ATOM 0 HH12 ARG A 46 12.903 0.753 -3.096 1.00 0.00 H new ATOM 0 HH21 ARG A 46 9.745 -0.846 -3.214 1.00 0.00 H new ATOM 0 HH22 ARG A 46 11.367 -0.763 -3.908 1.00 0.00 H new ATOM 711 N GLU A 47 5.797 5.704 -0.833 1.00 0.00 N ATOM 712 CA GLU A 47 4.445 5.944 -1.307 1.00 0.00 C ATOM 713 C GLU A 47 4.448 5.608 -2.776 1.00 0.00 C ATOM 714 O GLU A 47 5.496 5.710 -3.435 1.00 0.00 O ATOM 715 CB GLU A 47 4.061 7.419 -1.091 1.00 0.00 C ATOM 716 CG GLU A 47 2.547 7.737 -1.160 1.00 0.00 C ATOM 717 CD GLU A 47 1.901 7.687 -2.535 1.00 0.00 C ATOM 718 OE1 GLU A 47 1.036 6.818 -2.764 1.00 0.00 O ATOM 719 OE2 GLU A 47 2.226 8.516 -3.401 1.00 0.00 O ATOM 0 H GLU A 47 6.430 6.492 -0.973 1.00 0.00 H new ATOM 0 HA GLU A 47 3.718 5.338 -0.766 1.00 0.00 H new ATOM 0 HB2 GLU A 47 4.435 7.734 -0.117 1.00 0.00 H new ATOM 0 HB3 GLU A 47 4.574 8.022 -1.840 1.00 0.00 H new ATOM 0 HG2 GLU A 47 2.022 7.035 -0.512 1.00 0.00 H new ATOM 0 HG3 GLU A 47 2.389 8.733 -0.746 1.00 0.00 H new ATOM 726 N PHE A 48 3.320 5.234 -3.276 1.00 0.00 N ATOM 727 CA PHE A 48 3.176 4.777 -4.642 1.00 0.00 C ATOM 728 C PHE A 48 1.720 4.621 -5.004 1.00 0.00 C ATOM 729 O PHE A 48 0.882 4.262 -4.168 1.00 0.00 O ATOM 730 CB PHE A 48 3.961 3.459 -4.911 1.00 0.00 C ATOM 731 CG PHE A 48 3.645 2.322 -3.969 1.00 0.00 C ATOM 732 CD1 PHE A 48 2.791 1.299 -4.337 1.00 0.00 C ATOM 733 CD2 PHE A 48 4.214 2.286 -2.713 1.00 0.00 C ATOM 734 CE1 PHE A 48 2.518 0.271 -3.460 1.00 0.00 C ATOM 735 CE2 PHE A 48 3.945 1.276 -1.842 1.00 0.00 C ATOM 736 CZ PHE A 48 3.101 0.264 -2.204 1.00 0.00 C ATOM 0 H PHE A 48 2.447 5.232 -2.748 1.00 0.00 H new ATOM 0 HA PHE A 48 3.613 5.543 -5.283 1.00 0.00 H new ATOM 0 HB2 PHE A 48 3.755 3.133 -5.931 1.00 0.00 H new ATOM 0 HB3 PHE A 48 5.028 3.672 -4.854 1.00 0.00 H new ATOM 0 HD1 PHE A 48 2.336 1.305 -5.316 1.00 0.00 H new ATOM 0 HD2 PHE A 48 4.887 3.076 -2.415 1.00 0.00 H new ATOM 0 HE1 PHE A 48 1.851 -0.527 -3.752 1.00 0.00 H new ATOM 0 HE2 PHE A 48 4.400 1.274 -0.862 1.00 0.00 H new ATOM 0 HZ PHE A 48 2.889 -0.538 -1.513 1.00 0.00 H new ATOM 746 N THR A 49 1.412 4.918 -6.235 1.00 0.00 N ATOM 747 CA THR A 49 0.079 4.795 -6.728 1.00 0.00 C ATOM 748 C THR A 49 -0.299 3.348 -6.951 1.00 0.00 C ATOM 749 O THR A 49 -0.004 2.748 -7.992 1.00 0.00 O ATOM 750 CB THR A 49 -0.183 5.663 -7.999 1.00 0.00 C ATOM 751 OG1 THR A 49 -1.476 5.380 -8.562 1.00 0.00 O ATOM 752 CG2 THR A 49 0.907 5.501 -9.063 1.00 0.00 C ATOM 0 H THR A 49 2.085 5.253 -6.924 1.00 0.00 H new ATOM 0 HA THR A 49 -0.573 5.192 -5.950 1.00 0.00 H new ATOM 0 HB THR A 49 -0.159 6.702 -7.670 1.00 0.00 H new ATOM 0 HG1 THR A 49 -1.616 5.937 -9.356 1.00 0.00 H new ATOM 0 HG21 THR A 49 0.672 6.128 -9.923 1.00 0.00 H new ATOM 0 HG22 THR A 49 1.869 5.801 -8.647 1.00 0.00 H new ATOM 0 HG23 THR A 49 0.957 4.458 -9.377 1.00 0.00 H new ATOM 760 N ALA A 50 -0.934 2.799 -5.979 1.00 0.00 N ATOM 761 CA ALA A 50 -1.369 1.442 -6.055 1.00 0.00 C ATOM 762 C ALA A 50 -2.722 1.384 -6.714 1.00 0.00 C ATOM 763 O ALA A 50 -3.433 2.395 -6.801 1.00 0.00 O ATOM 764 CB ALA A 50 -1.424 0.815 -4.676 1.00 0.00 C ATOM 0 H ALA A 50 -1.169 3.273 -5.107 1.00 0.00 H new ATOM 0 HA ALA A 50 -0.654 0.876 -6.652 1.00 0.00 H new ATOM 0 HB1 ALA A 50 -1.758 -0.219 -4.760 1.00 0.00 H new ATOM 0 HB2 ALA A 50 -0.432 0.840 -4.225 1.00 0.00 H new ATOM 0 HB3 ALA A 50 -2.121 1.372 -4.051 1.00 0.00 H new ATOM 770 N ARG A 51 -3.057 0.244 -7.226 1.00 0.00 N ATOM 771 CA ARG A 51 -4.353 0.040 -7.796 1.00 0.00 C ATOM 772 C ARG A 51 -5.139 -0.836 -6.843 1.00 0.00 C ATOM 773 O ARG A 51 -4.543 -1.543 -6.042 1.00 0.00 O ATOM 774 CB ARG A 51 -4.244 -0.609 -9.183 1.00 0.00 C ATOM 775 CG ARG A 51 -3.413 0.193 -10.195 1.00 0.00 C ATOM 776 CD ARG A 51 -3.959 1.607 -10.398 1.00 0.00 C ATOM 777 NE ARG A 51 -3.204 2.358 -11.426 1.00 0.00 N ATOM 778 CZ ARG A 51 -3.583 3.545 -11.946 1.00 0.00 C ATOM 779 NH1 ARG A 51 -4.606 4.207 -11.417 1.00 0.00 N ATOM 780 NH2 ARG A 51 -2.895 4.086 -12.956 1.00 0.00 N ATOM 0 H ARG A 51 -2.444 -0.570 -7.262 1.00 0.00 H new ATOM 0 HA ARG A 51 -4.862 0.994 -7.934 1.00 0.00 H new ATOM 0 HB2 ARG A 51 -3.803 -1.600 -9.073 1.00 0.00 H new ATOM 0 HB3 ARG A 51 -5.247 -0.749 -9.585 1.00 0.00 H new ATOM 0 HG2 ARG A 51 -2.380 0.250 -9.851 1.00 0.00 H new ATOM 0 HG3 ARG A 51 -3.402 -0.331 -11.151 1.00 0.00 H new ATOM 0 HD2 ARG A 51 -5.008 1.551 -10.689 1.00 0.00 H new ATOM 0 HD3 ARG A 51 -3.919 2.149 -9.453 1.00 0.00 H new ATOM 0 HE ARG A 51 -2.334 1.949 -11.766 1.00 0.00 H new ATOM 0 HH11 ARG A 51 -5.106 3.819 -10.617 1.00 0.00 H new ATOM 0 HH12 ARG A 51 -4.892 5.104 -11.811 1.00 0.00 H new ATOM 0 HH21 ARG A 51 -2.081 3.602 -13.336 1.00 0.00 H new ATOM 0 HH22 ARG A 51 -3.184 4.983 -13.347 1.00 0.00 H new ATOM 794 N GLY A 52 -6.456 -0.837 -6.955 1.00 0.00 N ATOM 795 CA GLY A 52 -7.304 -1.585 -6.009 1.00 0.00 C ATOM 796 C GLY A 52 -7.216 -3.104 -6.133 1.00 0.00 C ATOM 797 O GLY A 52 -7.925 -3.823 -5.447 1.00 0.00 O ATOM 0 H GLY A 52 -6.969 -0.337 -7.681 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -7.029 -1.301 -4.993 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -8.341 -1.282 -6.155 1.00 0.00 H new ATOM 801 N ASN A 53 -6.375 -3.575 -7.019 1.00 0.00 N ATOM 802 CA ASN A 53 -6.134 -5.005 -7.184 1.00 0.00 C ATOM 803 C ASN A 53 -4.820 -5.365 -6.529 1.00 0.00 C ATOM 804 O ASN A 53 -4.482 -6.526 -6.372 1.00 0.00 O ATOM 805 CB ASN A 53 -6.103 -5.391 -8.671 1.00 0.00 C ATOM 806 CG ASN A 53 -7.441 -5.215 -9.378 1.00 0.00 C ATOM 807 OD1 ASN A 53 -7.487 -4.879 -10.548 1.00 0.00 O ATOM 808 ND2 ASN A 53 -8.534 -5.459 -8.684 1.00 0.00 N ATOM 0 H ASN A 53 -5.833 -2.986 -7.651 1.00 0.00 H new ATOM 0 HA ASN A 53 -6.947 -5.556 -6.711 1.00 0.00 H new ATOM 0 HB2 ASN A 53 -5.352 -4.786 -9.179 1.00 0.00 H new ATOM 0 HB3 ASN A 53 -5.789 -6.431 -8.761 1.00 0.00 H new ATOM 0 HD21 ASN A 53 -9.449 -5.368 -9.125 1.00 0.00 H new ATOM 0 HD22 ASN A 53 -8.465 -5.739 -7.706 1.00 0.00 H new ATOM 815 N GLN A 54 -4.088 -4.339 -6.136 1.00 0.00 N ATOM 816 CA GLN A 54 -2.805 -4.498 -5.487 1.00 0.00 C ATOM 817 C GLN A 54 -2.956 -4.324 -4.004 1.00 0.00 C ATOM 818 O GLN A 54 -1.999 -4.489 -3.259 1.00 0.00 O ATOM 819 CB GLN A 54 -1.827 -3.447 -5.988 1.00 0.00 C ATOM 820 CG GLN A 54 -1.358 -3.622 -7.407 1.00 0.00 C ATOM 821 CD GLN A 54 -0.450 -2.493 -7.816 1.00 0.00 C ATOM 822 OE1 GLN A 54 -0.913 -1.485 -8.338 1.00 0.00 O ATOM 823 NE2 GLN A 54 0.825 -2.622 -7.538 1.00 0.00 N ATOM 0 H GLN A 54 -4.371 -3.367 -6.260 1.00 0.00 H new ATOM 0 HA GLN A 54 -2.430 -5.496 -5.715 1.00 0.00 H new ATOM 0 HB2 GLN A 54 -2.296 -2.467 -5.897 1.00 0.00 H new ATOM 0 HB3 GLN A 54 -0.955 -3.446 -5.333 1.00 0.00 H new ATOM 0 HG2 GLN A 54 -0.832 -4.571 -7.506 1.00 0.00 H new ATOM 0 HG3 GLN A 54 -2.218 -3.663 -8.076 1.00 0.00 H new ATOM 0 HE21 GLN A 54 1.168 -3.479 -7.103 1.00 0.00 H new ATOM 0 HE22 GLN A 54 1.474 -1.866 -7.757 1.00 0.00 H new ATOM 832 N VAL A 55 -4.147 -3.986 -3.579 1.00 0.00 N ATOM 833 CA VAL A 55 -4.388 -3.703 -2.189 1.00 0.00 C ATOM 834 C VAL A 55 -5.402 -4.646 -1.674 1.00 0.00 C ATOM 835 O VAL A 55 -6.430 -4.889 -2.313 1.00 0.00 O ATOM 836 CB VAL A 55 -4.935 -2.268 -1.939 1.00 0.00 C ATOM 837 CG1 VAL A 55 -4.940 -1.914 -0.460 1.00 0.00 C ATOM 838 CG2 VAL A 55 -4.231 -1.207 -2.773 1.00 0.00 C ATOM 0 H VAL A 55 -4.967 -3.900 -4.179 1.00 0.00 H new ATOM 0 HA VAL A 55 -3.427 -3.799 -1.684 1.00 0.00 H new ATOM 0 HB VAL A 55 -5.971 -2.278 -2.276 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -5.329 -0.904 -0.329 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -5.571 -2.619 0.081 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -3.923 -1.965 -0.070 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -4.658 -0.229 -2.553 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -3.168 -1.201 -2.532 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -4.362 -1.430 -3.832 1.00 0.00 H new ATOM 848 N ARG A 56 -5.110 -5.185 -0.553 1.00 0.00 N ATOM 849 CA ARG A 56 -5.960 -6.044 0.135 1.00 0.00 C ATOM 850 C ARG A 56 -5.882 -5.639 1.575 1.00 0.00 C ATOM 851 O ARG A 56 -4.801 -5.265 2.050 1.00 0.00 O ATOM 852 CB ARG A 56 -5.457 -7.447 -0.049 1.00 0.00 C ATOM 853 CG ARG A 56 -5.465 -7.897 -1.505 1.00 0.00 C ATOM 854 CD ARG A 56 -6.842 -8.308 -2.001 1.00 0.00 C ATOM 855 NE ARG A 56 -7.348 -9.481 -1.271 1.00 0.00 N ATOM 856 CZ ARG A 56 -8.453 -9.493 -0.506 1.00 0.00 C ATOM 857 NH1 ARG A 56 -9.276 -8.448 -0.482 1.00 0.00 N ATOM 858 NH2 ARG A 56 -8.748 -10.565 0.215 1.00 0.00 N ATOM 0 H ARG A 56 -4.223 -5.024 -0.075 1.00 0.00 H new ATOM 0 HA ARG A 56 -6.990 -5.996 -0.220 1.00 0.00 H new ATOM 0 HB2 ARG A 56 -4.442 -7.517 0.341 1.00 0.00 H new ATOM 0 HB3 ARG A 56 -6.072 -8.128 0.539 1.00 0.00 H new ATOM 0 HG2 ARG A 56 -5.088 -7.087 -2.130 1.00 0.00 H new ATOM 0 HG3 ARG A 56 -4.779 -8.736 -1.622 1.00 0.00 H new ATOM 0 HD2 ARG A 56 -7.536 -7.476 -1.882 1.00 0.00 H new ATOM 0 HD3 ARG A 56 -6.794 -8.533 -3.066 1.00 0.00 H new ATOM 0 HE ARG A 56 -6.821 -10.350 -1.352 1.00 0.00 H new ATOM 0 HH11 ARG A 56 -9.072 -7.625 -1.049 1.00 0.00 H new ATOM 0 HH12 ARG A 56 -10.111 -8.470 0.103 1.00 0.00 H new ATOM 0 HH21 ARG A 56 -8.136 -11.381 0.189 1.00 0.00 H new ATOM 0 HH22 ARG A 56 -9.587 -10.574 0.796 1.00 0.00 H new ATOM 872 N LEU A 57 -6.989 -5.644 2.240 1.00 0.00 N ATOM 873 CA LEU A 57 -7.047 -5.311 3.672 1.00 0.00 C ATOM 874 C LEU A 57 -6.339 -6.397 4.508 1.00 0.00 C ATOM 875 O LEU A 57 -5.652 -7.288 3.962 1.00 0.00 O ATOM 876 CB LEU A 57 -8.513 -5.185 4.137 1.00 0.00 C ATOM 877 CG LEU A 57 -9.402 -4.168 3.403 1.00 0.00 C ATOM 878 CD1 LEU A 57 -10.817 -4.208 3.953 1.00 0.00 C ATOM 879 CD2 LEU A 57 -8.840 -2.767 3.524 1.00 0.00 C ATOM 0 H LEU A 57 -7.893 -5.876 1.829 1.00 0.00 H new ATOM 0 HA LEU A 57 -6.540 -4.357 3.818 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -8.980 -6.166 4.049 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -8.510 -4.927 5.196 1.00 0.00 H new ATOM 0 HG LEU A 57 -9.422 -4.440 2.348 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -11.434 -3.482 3.423 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -11.233 -5.206 3.816 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -10.802 -3.964 5.015 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -9.488 -2.068 2.996 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -8.785 -2.487 4.576 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -7.842 -2.736 3.088 1.00 0.00 H new ATOM 891 N ILE A 58 -6.457 -6.313 5.815 1.00 0.00 N ATOM 892 CA ILE A 58 -5.923 -7.344 6.689 1.00 0.00 C ATOM 893 C ILE A 58 -6.773 -8.618 6.648 1.00 0.00 C ATOM 894 O ILE A 58 -7.611 -8.882 7.508 1.00 0.00 O ATOM 895 CB ILE A 58 -5.671 -6.880 8.144 1.00 0.00 C ATOM 896 CG1 ILE A 58 -6.896 -6.133 8.728 1.00 0.00 C ATOM 897 CG2 ILE A 58 -4.402 -6.036 8.224 1.00 0.00 C ATOM 898 CD1 ILE A 58 -6.744 -5.722 10.182 1.00 0.00 C ATOM 0 H ILE A 58 -6.917 -5.543 6.300 1.00 0.00 H new ATOM 0 HA ILE A 58 -4.938 -7.575 6.284 1.00 0.00 H new ATOM 0 HB ILE A 58 -5.524 -7.767 8.760 1.00 0.00 H new ATOM 0 HG12 ILE A 58 -7.083 -5.242 8.129 1.00 0.00 H new ATOM 0 HG13 ILE A 58 -7.775 -6.771 8.633 1.00 0.00 H new ATOM 0 HG21 ILE A 58 -4.241 -5.719 9.254 1.00 0.00 H new ATOM 0 HG22 ILE A 58 -3.550 -6.627 7.889 1.00 0.00 H new ATOM 0 HG23 ILE A 58 -4.508 -5.158 7.586 1.00 0.00 H new ATOM 0 HD11 ILE A 58 -7.646 -5.206 10.510 1.00 0.00 H new ATOM 0 HD12 ILE A 58 -6.590 -6.609 10.797 1.00 0.00 H new ATOM 0 HD13 ILE A 58 -5.887 -5.056 10.284 1.00 0.00 H new