USER MOD reduce.3.24.130724 H: found=0, std=0, add=351, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 352 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 42 SER OG : rot 32:sc= 0.956 USER MOD Set 1.2: A 44 GLN : amide:sc= 0 X(o=0.96,f=0.49) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot 180:sc= 0.0733 USER MOD Single : A 41 GLN : amide:sc= 0.64 K(o=0.64,f=-6.5!) USER MOD Single : A 49 THR OG1 : rot 28:sc= 0.015 USER MOD Single : A 53 ASN : amide:sc= 0.374 K(o=0.37,f=-4.8!) USER MOD Single : A 54 GLN : amide:sc= 1.3 K(o=1.3,f=-3!) USER MOD ----------------------------------------------------------------- ATOM 137 N PRO A 10 -8.408 5.803 3.434 1.00 0.00 N ATOM 138 CA PRO A 10 -7.279 6.603 3.830 1.00 0.00 C ATOM 139 C PRO A 10 -7.087 6.530 5.349 1.00 0.00 C ATOM 140 O PRO A 10 -7.940 6.967 6.122 1.00 0.00 O ATOM 141 CB PRO A 10 -7.635 8.012 3.356 1.00 0.00 C ATOM 142 CG PRO A 10 -9.121 8.009 3.100 1.00 0.00 C ATOM 143 CD PRO A 10 -9.602 6.587 3.221 1.00 0.00 C ATOM 0 HA PRO A 10 -6.335 6.266 3.401 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -7.372 8.754 4.110 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -7.085 8.268 2.451 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -9.634 8.649 3.818 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -9.339 8.404 2.108 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -10.300 6.476 4.051 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -10.126 6.270 2.319 1.00 0.00 H new ATOM 151 N GLY A 11 -5.987 5.946 5.746 1.00 0.00 N ATOM 152 CA GLY A 11 -5.712 5.693 7.135 1.00 0.00 C ATOM 153 C GLY A 11 -5.810 4.210 7.422 1.00 0.00 C ATOM 154 O GLY A 11 -5.628 3.771 8.555 1.00 0.00 O ATOM 0 H GLY A 11 -5.253 5.631 5.111 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -4.716 6.055 7.389 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -6.419 6.240 7.759 1.00 0.00 H new ATOM 158 N ASP A 12 -6.091 3.452 6.370 1.00 0.00 N ATOM 159 CA ASP A 12 -6.269 1.999 6.446 1.00 0.00 C ATOM 160 C ASP A 12 -4.914 1.308 6.600 1.00 0.00 C ATOM 161 O ASP A 12 -3.885 1.831 6.139 1.00 0.00 O ATOM 162 CB ASP A 12 -6.932 1.508 5.159 1.00 0.00 C ATOM 163 CG ASP A 12 -7.467 0.116 5.234 1.00 0.00 C ATOM 164 OD1 ASP A 12 -7.504 -0.461 6.348 1.00 0.00 O ATOM 165 OD2 ASP A 12 -7.880 -0.392 4.180 1.00 0.00 O ATOM 0 H ASP A 12 -6.204 3.828 5.428 1.00 0.00 H new ATOM 0 HA ASP A 12 -6.893 1.762 7.308 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -7.748 2.185 4.904 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -6.207 1.562 4.347 1.00 0.00 H new ATOM 170 N VAL A 13 -4.919 0.143 7.197 1.00 0.00 N ATOM 171 CA VAL A 13 -3.707 -0.625 7.459 1.00 0.00 C ATOM 172 C VAL A 13 -3.759 -1.872 6.608 1.00 0.00 C ATOM 173 O VAL A 13 -4.508 -2.815 6.891 1.00 0.00 O ATOM 174 CB VAL A 13 -3.553 -1.003 8.961 1.00 0.00 C ATOM 175 CG1 VAL A 13 -2.250 -1.763 9.203 1.00 0.00 C ATOM 176 CG2 VAL A 13 -3.612 0.242 9.840 1.00 0.00 C ATOM 0 H VAL A 13 -5.771 -0.313 7.523 1.00 0.00 H new ATOM 0 HA VAL A 13 -2.841 -0.013 7.208 1.00 0.00 H new ATOM 0 HB VAL A 13 -4.384 -1.656 9.229 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -2.167 -2.015 10.260 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -2.247 -2.678 8.610 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -1.405 -1.139 8.911 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -3.502 -0.045 10.886 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -2.805 0.921 9.564 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -4.571 0.741 9.700 1.00 0.00 H new ATOM 186 N VAL A 14 -2.949 -1.889 5.596 1.00 0.00 N ATOM 187 CA VAL A 14 -3.048 -2.886 4.578 1.00 0.00 C ATOM 188 C VAL A 14 -1.710 -3.493 4.235 1.00 0.00 C ATOM 189 O VAL A 14 -0.669 -3.172 4.826 1.00 0.00 O ATOM 190 CB VAL A 14 -3.639 -2.261 3.274 1.00 0.00 C ATOM 191 CG1 VAL A 14 -5.083 -1.841 3.463 1.00 0.00 C ATOM 192 CG2 VAL A 14 -2.801 -1.068 2.820 1.00 0.00 C ATOM 0 H VAL A 14 -2.200 -1.211 5.453 1.00 0.00 H new ATOM 0 HA VAL A 14 -3.698 -3.668 4.971 1.00 0.00 H new ATOM 0 HB VAL A 14 -3.609 -3.029 2.501 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -5.461 -1.411 2.536 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -5.683 -2.711 3.730 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -5.145 -1.099 4.259 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -3.230 -0.647 1.910 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -2.794 -0.309 3.603 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -1.780 -1.395 2.623 1.00 0.00 H new ATOM 202 N LYS A 15 -1.770 -4.394 3.319 1.00 0.00 N ATOM 203 CA LYS A 15 -0.659 -4.979 2.685 1.00 0.00 C ATOM 204 C LYS A 15 -0.854 -4.735 1.204 1.00 0.00 C ATOM 205 O LYS A 15 -1.982 -4.843 0.698 1.00 0.00 O ATOM 206 CB LYS A 15 -0.593 -6.471 2.999 1.00 0.00 C ATOM 207 CG LYS A 15 -1.916 -7.177 2.821 1.00 0.00 C ATOM 208 CD LYS A 15 -1.799 -8.654 3.025 1.00 0.00 C ATOM 209 CE LYS A 15 -3.143 -9.319 2.822 1.00 0.00 C ATOM 210 NZ LYS A 15 -3.098 -10.785 3.031 1.00 0.00 N ATOM 0 H LYS A 15 -2.658 -4.761 2.976 1.00 0.00 H new ATOM 0 HA LYS A 15 0.281 -4.549 3.031 1.00 0.00 H new ATOM 0 HB2 LYS A 15 0.150 -6.939 2.354 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -0.253 -6.605 4.026 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -2.641 -6.771 3.526 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -2.300 -6.979 1.820 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -1.071 -9.068 2.327 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -1.431 -8.861 4.030 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -3.867 -8.881 3.509 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -3.497 -9.112 1.812 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -4.045 -11.187 2.879 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -2.429 -11.211 2.358 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -2.788 -10.988 4.003 1.00 0.00 H new ATOM 224 N VAL A 16 0.183 -4.351 0.538 1.00 0.00 N ATOM 225 CA VAL A 16 0.111 -4.034 -0.861 1.00 0.00 C ATOM 226 C VAL A 16 1.132 -4.831 -1.625 1.00 0.00 C ATOM 227 O VAL A 16 2.310 -4.836 -1.291 1.00 0.00 O ATOM 228 CB VAL A 16 0.340 -2.516 -1.122 1.00 0.00 C ATOM 229 CG1 VAL A 16 0.278 -2.186 -2.614 1.00 0.00 C ATOM 230 CG2 VAL A 16 -0.672 -1.684 -0.361 1.00 0.00 C ATOM 0 H VAL A 16 1.112 -4.246 0.945 1.00 0.00 H new ATOM 0 HA VAL A 16 -0.892 -4.291 -1.203 1.00 0.00 H new ATOM 0 HB VAL A 16 1.340 -2.271 -0.765 1.00 0.00 H new ATOM 0 HG11 VAL A 16 0.442 -1.118 -2.758 1.00 0.00 H new ATOM 0 HG12 VAL A 16 1.049 -2.746 -3.143 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -0.702 -2.458 -3.006 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -0.495 -0.627 -0.557 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -1.678 -1.949 -0.685 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -0.572 -1.877 0.707 1.00 0.00 H new ATOM 240 N LEU A 17 0.674 -5.499 -2.625 1.00 0.00 N ATOM 241 CA LEU A 17 1.520 -6.259 -3.496 1.00 0.00 C ATOM 242 C LEU A 17 2.043 -5.304 -4.556 1.00 0.00 C ATOM 243 O LEU A 17 1.409 -5.090 -5.597 1.00 0.00 O ATOM 244 CB LEU A 17 0.738 -7.424 -4.128 1.00 0.00 C ATOM 245 CG LEU A 17 1.474 -8.315 -5.136 1.00 0.00 C ATOM 246 CD1 LEU A 17 2.445 -9.223 -4.444 1.00 0.00 C ATOM 247 CD2 LEU A 17 0.492 -9.104 -5.982 1.00 0.00 C ATOM 0 H LEU A 17 -0.315 -5.537 -2.870 1.00 0.00 H new ATOM 0 HA LEU A 17 2.350 -6.701 -2.946 1.00 0.00 H new ATOM 0 HB2 LEU A 17 0.375 -8.060 -3.321 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -0.138 -7.008 -4.625 1.00 0.00 H new ATOM 0 HG LEU A 17 2.043 -7.668 -5.803 1.00 0.00 H new ATOM 0 HD11 LEU A 17 2.953 -9.843 -5.183 1.00 0.00 H new ATOM 0 HD12 LEU A 17 3.180 -8.626 -3.904 1.00 0.00 H new ATOM 0 HD13 LEU A 17 1.909 -9.861 -3.741 1.00 0.00 H new ATOM 0 HD21 LEU A 17 1.040 -9.728 -6.689 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -0.118 -9.736 -5.337 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -0.152 -8.416 -6.529 1.00 0.00 H new ATOM 259 N GLU A 18 3.133 -4.654 -4.225 1.00 0.00 N ATOM 260 CA GLU A 18 3.737 -3.658 -5.084 1.00 0.00 C ATOM 261 C GLU A 18 4.293 -4.311 -6.335 1.00 0.00 C ATOM 262 O GLU A 18 3.891 -4.013 -7.455 1.00 0.00 O ATOM 263 CB GLU A 18 4.867 -2.965 -4.338 1.00 0.00 C ATOM 264 CG GLU A 18 5.507 -1.832 -5.111 1.00 0.00 C ATOM 265 CD GLU A 18 6.717 -1.289 -4.419 1.00 0.00 C ATOM 266 OE1 GLU A 18 6.683 -1.122 -3.188 1.00 0.00 O ATOM 267 OE2 GLU A 18 7.720 -0.987 -5.096 1.00 0.00 O ATOM 0 H GLU A 18 3.631 -4.801 -3.347 1.00 0.00 H new ATOM 0 HA GLU A 18 2.977 -2.930 -5.369 1.00 0.00 H new ATOM 0 HB2 GLU A 18 4.482 -2.577 -3.395 1.00 0.00 H new ATOM 0 HB3 GLU A 18 5.632 -3.701 -4.091 1.00 0.00 H new ATOM 0 HG2 GLU A 18 5.786 -2.184 -6.104 1.00 0.00 H new ATOM 0 HG3 GLU A 18 4.780 -1.032 -5.249 1.00 0.00 H new ATOM 274 N SER A 19 5.183 -5.229 -6.124 1.00 0.00 N ATOM 275 CA SER A 19 5.844 -5.894 -7.182 1.00 0.00 C ATOM 276 C SER A 19 5.752 -7.369 -6.941 1.00 0.00 C ATOM 277 O SER A 19 5.605 -7.796 -5.799 1.00 0.00 O ATOM 278 CB SER A 19 7.309 -5.464 -7.210 1.00 0.00 C ATOM 279 OG SER A 19 8.031 -6.092 -8.266 1.00 0.00 O ATOM 0 H SER A 19 5.469 -5.536 -5.194 1.00 0.00 H new ATOM 0 HA SER A 19 5.383 -5.644 -8.137 1.00 0.00 H new ATOM 0 HB2 SER A 19 7.367 -4.382 -7.325 1.00 0.00 H new ATOM 0 HB3 SER A 19 7.777 -5.708 -6.256 1.00 0.00 H new ATOM 0 HG SER A 19 8.963 -5.789 -8.250 1.00 0.00 H new ATOM 285 N ALA A 20 5.865 -8.146 -7.993 1.00 0.00 N ATOM 286 CA ALA A 20 5.852 -9.590 -7.881 1.00 0.00 C ATOM 287 C ALA A 20 7.163 -10.069 -7.263 1.00 0.00 C ATOM 288 O ALA A 20 7.246 -11.161 -6.743 1.00 0.00 O ATOM 289 CB ALA A 20 5.642 -10.223 -9.250 1.00 0.00 C ATOM 0 H ALA A 20 5.968 -7.800 -8.947 1.00 0.00 H new ATOM 0 HA ALA A 20 5.027 -9.892 -7.235 1.00 0.00 H new ATOM 0 HB1 ALA A 20 5.634 -11.309 -9.152 1.00 0.00 H new ATOM 0 HB2 ALA A 20 4.690 -9.889 -9.663 1.00 0.00 H new ATOM 0 HB3 ALA A 20 6.451 -9.925 -9.917 1.00 0.00 H new ATOM 295 N ALA A 21 8.176 -9.210 -7.319 1.00 0.00 N ATOM 296 CA ALA A 21 9.479 -9.531 -6.767 1.00 0.00 C ATOM 297 C ALA A 21 9.599 -9.046 -5.323 1.00 0.00 C ATOM 298 O ALA A 21 10.530 -9.403 -4.622 1.00 0.00 O ATOM 299 CB ALA A 21 10.576 -8.918 -7.626 1.00 0.00 C ATOM 0 H ALA A 21 8.115 -8.284 -7.743 1.00 0.00 H new ATOM 0 HA ALA A 21 9.593 -10.615 -6.767 1.00 0.00 H new ATOM 0 HB1 ALA A 21 11.550 -9.165 -7.203 1.00 0.00 H new ATOM 0 HB2 ALA A 21 10.509 -9.315 -8.639 1.00 0.00 H new ATOM 0 HB3 ALA A 21 10.456 -7.835 -7.652 1.00 0.00 H new ATOM 305 N LEU A 22 8.666 -8.207 -4.897 1.00 0.00 N ATOM 306 CA LEU A 22 8.691 -7.691 -3.527 1.00 0.00 C ATOM 307 C LEU A 22 7.592 -8.323 -2.691 1.00 0.00 C ATOM 308 O LEU A 22 7.785 -8.631 -1.525 1.00 0.00 O ATOM 309 CB LEU A 22 8.564 -6.162 -3.506 1.00 0.00 C ATOM 310 CG LEU A 22 9.690 -5.376 -4.196 1.00 0.00 C ATOM 311 CD1 LEU A 22 9.417 -3.886 -4.125 1.00 0.00 C ATOM 312 CD2 LEU A 22 11.042 -5.695 -3.566 1.00 0.00 C ATOM 0 H LEU A 22 7.890 -7.870 -5.467 1.00 0.00 H new ATOM 0 HA LEU A 22 9.654 -7.958 -3.092 1.00 0.00 H new ATOM 0 HB2 LEU A 22 7.619 -5.891 -3.977 1.00 0.00 H new ATOM 0 HB3 LEU A 22 8.507 -5.838 -2.467 1.00 0.00 H new ATOM 0 HG LEU A 22 9.720 -5.678 -5.243 1.00 0.00 H new ATOM 0 HD11 LEU A 22 10.224 -3.344 -4.618 1.00 0.00 H new ATOM 0 HD12 LEU A 22 8.473 -3.665 -4.624 1.00 0.00 H new ATOM 0 HD13 LEU A 22 9.357 -3.576 -3.082 1.00 0.00 H new ATOM 0 HD21 LEU A 22 11.822 -5.126 -4.072 1.00 0.00 H new ATOM 0 HD22 LEU A 22 11.024 -5.426 -2.510 1.00 0.00 H new ATOM 0 HD23 LEU A 22 11.247 -6.761 -3.666 1.00 0.00 H new ATOM 324 N GLY A 23 6.446 -8.511 -3.300 1.00 0.00 N ATOM 325 CA GLY A 23 5.342 -9.104 -2.623 1.00 0.00 C ATOM 326 C GLY A 23 4.534 -8.092 -1.845 1.00 0.00 C ATOM 327 O GLY A 23 4.701 -6.876 -2.017 1.00 0.00 O ATOM 0 H GLY A 23 6.263 -8.256 -4.271 1.00 0.00 H new ATOM 0 HA2 GLY A 23 4.697 -9.599 -3.349 1.00 0.00 H new ATOM 0 HA3 GLY A 23 5.707 -9.874 -1.943 1.00 0.00 H new ATOM 331 N TRP A 24 3.597 -8.604 -1.088 1.00 0.00 N ATOM 332 CA TRP A 24 2.768 -7.840 -0.184 1.00 0.00 C ATOM 333 C TRP A 24 3.596 -7.159 0.915 1.00 0.00 C ATOM 334 O TRP A 24 4.086 -7.815 1.832 1.00 0.00 O ATOM 335 CB TRP A 24 1.734 -8.766 0.468 1.00 0.00 C ATOM 336 CG TRP A 24 0.778 -9.407 -0.493 1.00 0.00 C ATOM 337 CD1 TRP A 24 0.891 -10.633 -1.084 1.00 0.00 C ATOM 338 CD2 TRP A 24 -0.434 -8.842 -0.969 1.00 0.00 C ATOM 339 NE1 TRP A 24 -0.200 -10.865 -1.892 1.00 0.00 N ATOM 340 CE2 TRP A 24 -1.027 -9.771 -1.841 1.00 0.00 C ATOM 341 CE3 TRP A 24 -1.072 -7.637 -0.738 1.00 0.00 C ATOM 342 CZ2 TRP A 24 -2.246 -9.515 -2.480 1.00 0.00 C ATOM 343 CZ3 TRP A 24 -2.260 -7.387 -1.369 1.00 0.00 C ATOM 344 CH2 TRP A 24 -2.837 -8.320 -2.228 1.00 0.00 C ATOM 0 H TRP A 24 3.381 -9.601 -1.082 1.00 0.00 H new ATOM 0 HA TRP A 24 2.273 -7.062 -0.766 1.00 0.00 H new ATOM 0 HB2 TRP A 24 2.260 -9.549 1.014 1.00 0.00 H new ATOM 0 HB3 TRP A 24 1.164 -8.194 1.200 1.00 0.00 H new ATOM 0 HD1 TRP A 24 1.713 -11.318 -0.939 1.00 0.00 H new ATOM 0 HE1 TRP A 24 -0.366 -11.710 -2.438 1.00 0.00 H new ATOM 0 HE3 TRP A 24 -0.640 -6.906 -0.071 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 -2.696 -10.237 -3.145 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 -2.761 -6.446 -1.198 1.00 0.00 H new ATOM 0 HH2 TRP A 24 -3.777 -8.086 -2.705 1.00 0.00 H new ATOM 355 N VAL A 25 3.744 -5.868 0.807 1.00 0.00 N ATOM 356 CA VAL A 25 4.434 -5.080 1.806 1.00 0.00 C ATOM 357 C VAL A 25 3.398 -4.431 2.704 1.00 0.00 C ATOM 358 O VAL A 25 2.295 -4.128 2.247 1.00 0.00 O ATOM 359 CB VAL A 25 5.358 -3.974 1.168 1.00 0.00 C ATOM 360 CG1 VAL A 25 6.494 -4.613 0.385 1.00 0.00 C ATOM 361 CG2 VAL A 25 4.562 -3.042 0.249 1.00 0.00 C ATOM 0 H VAL A 25 3.389 -5.324 0.021 1.00 0.00 H new ATOM 0 HA VAL A 25 5.084 -5.743 2.376 1.00 0.00 H new ATOM 0 HB VAL A 25 5.771 -3.383 1.985 1.00 0.00 H new ATOM 0 HG11 VAL A 25 7.121 -3.834 -0.048 1.00 0.00 H new ATOM 0 HG12 VAL A 25 7.093 -5.232 1.053 1.00 0.00 H new ATOM 0 HG13 VAL A 25 6.083 -5.233 -0.412 1.00 0.00 H new ATOM 0 HG21 VAL A 25 5.229 -2.291 -0.174 1.00 0.00 H new ATOM 0 HG22 VAL A 25 4.112 -3.623 -0.556 1.00 0.00 H new ATOM 0 HG23 VAL A 25 3.778 -2.548 0.823 1.00 0.00 H new ATOM 371 N ARG A 26 3.711 -4.258 3.978 1.00 0.00 N ATOM 372 CA ARG A 26 2.787 -3.582 4.877 1.00 0.00 C ATOM 373 C ARG A 26 2.714 -2.135 4.442 1.00 0.00 C ATOM 374 O ARG A 26 3.749 -1.535 4.093 1.00 0.00 O ATOM 375 CB ARG A 26 3.254 -3.648 6.342 1.00 0.00 C ATOM 376 CG ARG A 26 2.226 -3.079 7.327 1.00 0.00 C ATOM 377 CD ARG A 26 2.818 -2.805 8.704 1.00 0.00 C ATOM 378 NE ARG A 26 3.406 -3.992 9.353 1.00 0.00 N ATOM 379 CZ ARG A 26 4.428 -3.931 10.242 1.00 0.00 C ATOM 380 NH1 ARG A 26 5.018 -2.766 10.511 1.00 0.00 N ATOM 381 NH2 ARG A 26 4.865 -5.047 10.840 1.00 0.00 N ATOM 0 H ARG A 26 4.582 -4.570 4.408 1.00 0.00 H new ATOM 0 HA ARG A 26 1.815 -4.073 4.826 1.00 0.00 H new ATOM 0 HB2 ARG A 26 3.464 -4.685 6.604 1.00 0.00 H new ATOM 0 HB3 ARG A 26 4.189 -3.098 6.444 1.00 0.00 H new ATOM 0 HG2 ARG A 26 1.815 -2.154 6.922 1.00 0.00 H new ATOM 0 HG3 ARG A 26 1.397 -3.780 7.426 1.00 0.00 H new ATOM 0 HD2 ARG A 26 3.586 -2.037 8.611 1.00 0.00 H new ATOM 0 HD3 ARG A 26 2.038 -2.400 9.349 1.00 0.00 H new ATOM 0 HE ARG A 26 3.023 -4.908 9.120 1.00 0.00 H new ATOM 0 HH11 ARG A 26 4.701 -1.915 10.047 1.00 0.00 H new ATOM 0 HH12 ARG A 26 5.786 -2.726 11.181 1.00 0.00 H new ATOM 0 HH21 ARG A 26 4.429 -5.944 10.627 1.00 0.00 H new ATOM 0 HH22 ARG A 26 5.634 -5.000 11.509 1.00 0.00 H new ATOM 395 N ALA A 27 1.541 -1.592 4.428 1.00 0.00 N ATOM 396 CA ALA A 27 1.341 -0.257 3.986 1.00 0.00 C ATOM 397 C ALA A 27 0.156 0.342 4.681 1.00 0.00 C ATOM 398 O ALA A 27 -0.553 -0.335 5.421 1.00 0.00 O ATOM 399 CB ALA A 27 1.133 -0.238 2.473 1.00 0.00 C ATOM 0 H ALA A 27 0.690 -2.069 4.726 1.00 0.00 H new ATOM 0 HA ALA A 27 2.223 0.335 4.228 1.00 0.00 H new ATOM 0 HB1 ALA A 27 0.980 0.788 2.140 1.00 0.00 H new ATOM 0 HB2 ALA A 27 2.012 -0.653 1.980 1.00 0.00 H new ATOM 0 HB3 ALA A 27 0.258 -0.836 2.218 1.00 0.00 H new ATOM 405 N ARG A 28 -0.028 1.596 4.476 1.00 0.00 N ATOM 406 CA ARG A 28 -1.169 2.283 4.952 1.00 0.00 C ATOM 407 C ARG A 28 -1.637 3.162 3.833 1.00 0.00 C ATOM 408 O ARG A 28 -0.826 3.860 3.212 1.00 0.00 O ATOM 409 CB ARG A 28 -0.931 3.078 6.293 1.00 0.00 C ATOM 410 CG ARG A 28 0.012 4.304 6.265 1.00 0.00 C ATOM 411 CD ARG A 28 1.495 3.957 6.125 1.00 0.00 C ATOM 412 NE ARG A 28 2.023 3.152 7.251 1.00 0.00 N ATOM 413 CZ ARG A 28 3.301 3.209 7.711 1.00 0.00 C ATOM 414 NH1 ARG A 28 4.141 4.154 7.273 1.00 0.00 N ATOM 415 NH2 ARG A 28 3.729 2.334 8.630 1.00 0.00 N ATOM 0 H ARG A 28 0.626 2.185 3.961 1.00 0.00 H new ATOM 0 HA ARG A 28 -1.938 1.562 5.230 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -1.902 3.415 6.656 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -0.541 2.376 7.030 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -0.277 4.951 5.437 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -0.130 4.877 7.181 1.00 0.00 H new ATOM 0 HD2 ARG A 28 1.645 3.409 5.195 1.00 0.00 H new ATOM 0 HD3 ARG A 28 2.070 4.880 6.048 1.00 0.00 H new ATOM 0 HE ARG A 28 1.381 2.509 7.715 1.00 0.00 H new ATOM 0 HH11 ARG A 28 3.824 4.840 6.588 1.00 0.00 H new ATOM 0 HH12 ARG A 28 5.098 4.188 7.624 1.00 0.00 H new ATOM 0 HH21 ARG A 28 3.095 1.620 8.989 1.00 0.00 H new ATOM 0 HH22 ARG A 28 4.689 2.382 8.971 1.00 0.00 H new ATOM 429 N VAL A 29 -2.890 3.055 3.502 1.00 0.00 N ATOM 430 CA VAL A 29 -3.457 3.837 2.422 1.00 0.00 C ATOM 431 C VAL A 29 -3.533 5.256 2.879 1.00 0.00 C ATOM 432 O VAL A 29 -4.145 5.550 3.884 1.00 0.00 O ATOM 433 CB VAL A 29 -4.862 3.336 2.014 1.00 0.00 C ATOM 434 CG1 VAL A 29 -5.392 4.092 0.796 1.00 0.00 C ATOM 435 CG2 VAL A 29 -4.882 1.833 1.766 1.00 0.00 C ATOM 0 H VAL A 29 -3.551 2.430 3.964 1.00 0.00 H new ATOM 0 HA VAL A 29 -2.822 3.740 1.541 1.00 0.00 H new ATOM 0 HB VAL A 29 -5.525 3.539 2.855 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -6.381 3.715 0.536 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -5.458 5.155 1.028 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -4.715 3.946 -0.046 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -5.888 1.524 1.482 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -4.187 1.587 0.963 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -4.585 1.310 2.675 1.00 0.00 H new ATOM 445 N ILE A 30 -2.877 6.114 2.175 1.00 0.00 N ATOM 446 CA ILE A 30 -2.831 7.498 2.543 1.00 0.00 C ATOM 447 C ILE A 30 -3.992 8.194 1.976 1.00 0.00 C ATOM 448 O ILE A 30 -4.645 8.989 2.649 1.00 0.00 O ATOM 449 CB ILE A 30 -1.502 8.182 2.097 1.00 0.00 C ATOM 450 CG1 ILE A 30 -0.289 7.480 2.727 1.00 0.00 C ATOM 451 CG2 ILE A 30 -1.492 9.677 2.438 1.00 0.00 C ATOM 452 CD1 ILE A 30 -0.266 7.502 4.250 1.00 0.00 C ATOM 0 H ILE A 30 -2.357 5.882 1.329 1.00 0.00 H new ATOM 0 HA ILE A 30 -2.865 7.560 3.631 1.00 0.00 H new ATOM 0 HB ILE A 30 -1.436 8.088 1.013 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -0.270 6.443 2.391 1.00 0.00 H new ATOM 0 HG13 ILE A 30 0.621 7.952 2.356 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -0.550 10.118 2.112 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -2.320 10.172 1.930 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -1.599 9.805 3.515 1.00 0.00 H new ATOM 0 HD11 ILE A 30 0.624 6.984 4.608 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -0.250 8.535 4.599 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -1.155 7.003 4.635 1.00 0.00 H new ATOM 464 N ARG A 31 -4.294 7.894 0.759 1.00 0.00 N ATOM 465 CA ARG A 31 -5.275 8.573 0.142 1.00 0.00 C ATOM 466 C ARG A 31 -5.919 7.747 -0.900 1.00 0.00 C ATOM 467 O ARG A 31 -5.290 6.917 -1.580 1.00 0.00 O ATOM 468 CB ARG A 31 -4.615 9.744 -0.393 1.00 0.00 C ATOM 469 CG ARG A 31 -4.415 9.811 -1.883 1.00 0.00 C ATOM 470 CD ARG A 31 -3.573 10.997 -2.288 1.00 0.00 C ATOM 471 NE ARG A 31 -2.194 10.939 -1.706 1.00 0.00 N ATOM 472 CZ ARG A 31 -1.656 11.829 -0.823 1.00 0.00 C ATOM 473 NH1 ARG A 31 -2.397 12.835 -0.339 1.00 0.00 N ATOM 474 NH2 ARG A 31 -0.396 11.692 -0.412 1.00 0.00 N ATOM 0 H ARG A 31 -3.844 7.167 0.203 1.00 0.00 H new ATOM 0 HA ARG A 31 -6.090 8.850 0.811 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -5.189 10.620 -0.091 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -3.637 9.825 0.081 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -3.937 8.893 -2.226 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -5.385 9.870 -2.377 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -3.505 11.037 -3.375 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -4.063 11.915 -1.965 1.00 0.00 H new ATOM 0 HE ARG A 31 -1.602 10.161 -1.997 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -3.369 12.939 -0.630 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -1.989 13.497 0.321 1.00 0.00 H new ATOM 0 HH21 ARG A 31 0.172 10.918 -0.758 1.00 0.00 H new ATOM 0 HH22 ARG A 31 0.001 12.361 0.248 1.00 0.00 H new ATOM 575 N VAL A 38 -4.375 4.982 -6.380 1.00 0.00 N ATOM 576 CA VAL A 38 -4.577 4.739 -4.965 1.00 0.00 C ATOM 577 C VAL A 38 -3.227 4.876 -4.329 1.00 0.00 C ATOM 578 O VAL A 38 -2.288 4.159 -4.682 1.00 0.00 O ATOM 579 CB VAL A 38 -5.090 3.320 -4.659 1.00 0.00 C ATOM 580 CG1 VAL A 38 -5.514 3.191 -3.197 1.00 0.00 C ATOM 581 CG2 VAL A 38 -6.189 2.871 -5.614 1.00 0.00 C ATOM 0 HA VAL A 38 -5.324 5.439 -4.592 1.00 0.00 H new ATOM 0 HB VAL A 38 -4.255 2.639 -4.824 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -5.872 2.179 -3.010 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -4.661 3.400 -2.551 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -6.312 3.903 -2.985 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -6.511 1.864 -5.350 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -7.036 3.554 -5.541 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -5.807 2.874 -6.635 1.00 0.00 H new ATOM 591 N VAL A 39 -3.120 5.764 -3.421 1.00 0.00 N ATOM 592 CA VAL A 39 -1.834 6.084 -2.875 1.00 0.00 C ATOM 593 C VAL A 39 -1.675 5.467 -1.508 1.00 0.00 C ATOM 594 O VAL A 39 -2.500 5.689 -0.603 1.00 0.00 O ATOM 595 CB VAL A 39 -1.584 7.610 -2.824 1.00 0.00 C ATOM 596 CG1 VAL A 39 -0.186 7.893 -2.385 1.00 0.00 C ATOM 597 CG2 VAL A 39 -1.835 8.258 -4.173 1.00 0.00 C ATOM 0 H VAL A 39 -3.900 6.292 -3.029 1.00 0.00 H new ATOM 0 HA VAL A 39 -1.082 5.662 -3.541 1.00 0.00 H new ATOM 0 HB VAL A 39 -2.284 8.034 -2.104 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -0.025 8.971 -2.354 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -0.024 7.473 -1.392 1.00 0.00 H new ATOM 0 HG13 VAL A 39 0.514 7.442 -3.088 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -1.650 9.330 -4.102 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -1.166 7.823 -4.916 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -2.869 8.087 -4.472 1.00 0.00 H new ATOM 607 N VAL A 40 -0.616 4.728 -1.349 1.00 0.00 N ATOM 608 CA VAL A 40 -0.360 3.989 -0.166 1.00 0.00 C ATOM 609 C VAL A 40 1.064 4.210 0.208 1.00 0.00 C ATOM 610 O VAL A 40 1.921 4.402 -0.651 1.00 0.00 O ATOM 611 CB VAL A 40 -0.603 2.447 -0.356 1.00 0.00 C ATOM 612 CG1 VAL A 40 -2.061 2.148 -0.666 1.00 0.00 C ATOM 613 CG2 VAL A 40 0.276 1.888 -1.476 1.00 0.00 C ATOM 0 H VAL A 40 0.107 4.626 -2.062 1.00 0.00 H new ATOM 0 HA VAL A 40 -1.045 4.332 0.610 1.00 0.00 H new ATOM 0 HB VAL A 40 -0.338 1.964 0.585 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -2.193 1.073 -0.791 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -2.687 2.497 0.155 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -2.350 2.659 -1.585 1.00 0.00 H new ATOM 0 HG21 VAL A 40 0.089 0.820 -1.587 1.00 0.00 H new ATOM 0 HG22 VAL A 40 0.041 2.397 -2.411 1.00 0.00 H new ATOM 0 HG23 VAL A 40 1.326 2.049 -1.229 1.00 0.00 H new ATOM 623 N GLN A 41 1.308 4.217 1.438 1.00 0.00 N ATOM 624 CA GLN A 41 2.619 4.368 1.917 1.00 0.00 C ATOM 625 C GLN A 41 2.981 3.107 2.595 1.00 0.00 C ATOM 626 O GLN A 41 2.243 2.647 3.447 1.00 0.00 O ATOM 627 CB GLN A 41 2.673 5.531 2.874 1.00 0.00 C ATOM 628 CG GLN A 41 4.031 5.848 3.424 1.00 0.00 C ATOM 629 CD GLN A 41 3.954 6.837 4.550 1.00 0.00 C ATOM 630 OE1 GLN A 41 3.846 6.445 5.716 1.00 0.00 O ATOM 631 NE2 GLN A 41 3.967 8.101 4.231 1.00 0.00 N ATOM 0 H GLN A 41 0.599 4.117 2.164 1.00 0.00 H new ATOM 0 HA GLN A 41 3.320 4.572 1.108 1.00 0.00 H new ATOM 0 HB2 GLN A 41 2.290 6.416 2.366 1.00 0.00 H new ATOM 0 HB3 GLN A 41 2.001 5.326 3.707 1.00 0.00 H new ATOM 0 HG2 GLN A 41 4.505 4.932 3.776 1.00 0.00 H new ATOM 0 HG3 GLN A 41 4.661 6.248 2.630 1.00 0.00 H new ATOM 0 HE21 GLN A 41 4.058 8.380 3.254 1.00 0.00 H new ATOM 0 HE22 GLN A 41 3.886 8.811 4.958 1.00 0.00 H new ATOM 640 N SER A 42 4.071 2.512 2.201 1.00 0.00 N ATOM 641 CA SER A 42 4.508 1.316 2.840 1.00 0.00 C ATOM 642 C SER A 42 4.984 1.678 4.243 1.00 0.00 C ATOM 643 O SER A 42 5.219 2.860 4.541 1.00 0.00 O ATOM 644 CB SER A 42 5.603 0.610 2.025 1.00 0.00 C ATOM 645 OG SER A 42 5.946 -0.658 2.566 1.00 0.00 O ATOM 0 H SER A 42 4.668 2.839 1.442 1.00 0.00 H new ATOM 0 HA SER A 42 3.683 0.607 2.908 1.00 0.00 H new ATOM 0 HB2 SER A 42 5.263 0.484 0.997 1.00 0.00 H new ATOM 0 HB3 SER A 42 6.491 1.241 1.992 1.00 0.00 H new ATOM 0 HG SER A 42 5.156 -1.059 2.985 1.00 0.00 H new ATOM 651 N ASP A 43 5.153 0.682 5.064 1.00 0.00 N ATOM 652 CA ASP A 43 5.489 0.841 6.486 1.00 0.00 C ATOM 653 C ASP A 43 6.782 1.630 6.667 1.00 0.00 C ATOM 654 O ASP A 43 6.913 2.440 7.579 1.00 0.00 O ATOM 655 CB ASP A 43 5.591 -0.528 7.135 1.00 0.00 C ATOM 656 CG ASP A 43 5.640 -0.472 8.642 1.00 0.00 C ATOM 657 OD1 ASP A 43 4.552 -0.340 9.273 1.00 0.00 O ATOM 658 OD2 ASP A 43 6.697 -0.652 9.211 1.00 0.00 O ATOM 0 H ASP A 43 5.063 -0.292 4.776 1.00 0.00 H new ATOM 0 HA ASP A 43 4.697 1.410 6.973 1.00 0.00 H new ATOM 0 HB2 ASP A 43 4.737 -1.132 6.828 1.00 0.00 H new ATOM 0 HB3 ASP A 43 6.486 -1.031 6.768 1.00 0.00 H new ATOM 663 N GLN A 44 7.648 1.467 5.683 1.00 0.00 N ATOM 664 CA GLN A 44 8.958 2.097 5.589 1.00 0.00 C ATOM 665 C GLN A 44 8.866 3.607 5.300 1.00 0.00 C ATOM 666 O GLN A 44 9.874 4.288 5.240 1.00 0.00 O ATOM 667 CB GLN A 44 9.764 1.393 4.484 1.00 0.00 C ATOM 668 CG GLN A 44 8.967 1.195 3.190 1.00 0.00 C ATOM 669 CD GLN A 44 9.744 0.523 2.077 1.00 0.00 C ATOM 670 OE1 GLN A 44 10.938 0.690 1.947 1.00 0.00 O ATOM 671 NE2 GLN A 44 9.059 -0.274 1.284 1.00 0.00 N ATOM 0 H GLN A 44 7.449 0.862 4.886 1.00 0.00 H new ATOM 0 HA GLN A 44 9.456 1.994 6.553 1.00 0.00 H new ATOM 0 HB2 GLN A 44 10.658 1.977 4.267 1.00 0.00 H new ATOM 0 HB3 GLN A 44 10.099 0.422 4.849 1.00 0.00 H new ATOM 0 HG2 GLN A 44 8.081 0.599 3.410 1.00 0.00 H new ATOM 0 HG3 GLN A 44 8.619 2.166 2.839 1.00 0.00 H new ATOM 0 HE21 GLN A 44 8.055 -0.391 1.422 1.00 0.00 H new ATOM 0 HE22 GLN A 44 9.532 -0.774 0.532 1.00 0.00 H new ATOM 680 N GLY A 45 7.662 4.103 5.071 1.00 0.00 N ATOM 681 CA GLY A 45 7.486 5.526 4.857 1.00 0.00 C ATOM 682 C GLY A 45 7.479 5.910 3.392 1.00 0.00 C ATOM 683 O GLY A 45 7.238 7.056 3.037 1.00 0.00 O ATOM 0 H GLY A 45 6.806 3.551 5.029 1.00 0.00 H new ATOM 0 HA2 GLY A 45 6.549 5.843 5.314 1.00 0.00 H new ATOM 0 HA3 GLY A 45 8.286 6.065 5.364 1.00 0.00 H new ATOM 687 N ARG A 46 7.726 4.950 2.552 1.00 0.00 N ATOM 688 CA ARG A 46 7.753 5.152 1.131 1.00 0.00 C ATOM 689 C ARG A 46 6.330 5.103 0.551 1.00 0.00 C ATOM 690 O ARG A 46 5.687 4.044 0.551 1.00 0.00 O ATOM 691 CB ARG A 46 8.639 4.076 0.538 1.00 0.00 C ATOM 692 CG ARG A 46 8.729 4.035 -0.960 1.00 0.00 C ATOM 693 CD ARG A 46 9.654 2.913 -1.349 1.00 0.00 C ATOM 694 NE ARG A 46 9.597 2.605 -2.774 1.00 0.00 N ATOM 695 CZ ARG A 46 8.963 1.520 -3.258 1.00 0.00 C ATOM 696 NH1 ARG A 46 8.284 0.740 -2.432 1.00 0.00 N ATOM 697 NH2 ARG A 46 8.992 1.232 -4.550 1.00 0.00 N ATOM 0 H ARG A 46 7.917 3.990 2.837 1.00 0.00 H new ATOM 0 HA ARG A 46 8.153 6.135 0.885 1.00 0.00 H new ATOM 0 HB2 ARG A 46 9.645 4.204 0.937 1.00 0.00 H new ATOM 0 HB3 ARG A 46 8.279 3.107 0.885 1.00 0.00 H new ATOM 0 HG2 ARG A 46 7.742 3.881 -1.395 1.00 0.00 H new ATOM 0 HG3 ARG A 46 9.102 4.985 -1.344 1.00 0.00 H new ATOM 0 HD2 ARG A 46 10.676 3.180 -1.080 1.00 0.00 H new ATOM 0 HD3 ARG A 46 9.397 2.021 -0.778 1.00 0.00 H new ATOM 0 HE ARG A 46 10.056 3.237 -3.430 1.00 0.00 H new ATOM 0 HH11 ARG A 46 8.244 0.963 -1.437 1.00 0.00 H new ATOM 0 HH12 ARG A 46 7.801 -0.084 -2.790 1.00 0.00 H new ATOM 0 HH21 ARG A 46 9.500 1.836 -5.196 1.00 0.00 H new ATOM 0 HH22 ARG A 46 8.506 0.406 -4.899 1.00 0.00 H new ATOM 711 N GLU A 47 5.852 6.251 0.111 1.00 0.00 N ATOM 712 CA GLU A 47 4.523 6.406 -0.468 1.00 0.00 C ATOM 713 C GLU A 47 4.599 6.191 -1.978 1.00 0.00 C ATOM 714 O GLU A 47 5.536 6.652 -2.634 1.00 0.00 O ATOM 715 CB GLU A 47 3.996 7.814 -0.143 1.00 0.00 C ATOM 716 CG GLU A 47 2.513 7.971 -0.389 1.00 0.00 C ATOM 717 CD GLU A 47 1.978 9.349 -0.060 1.00 0.00 C ATOM 718 OE1 GLU A 47 1.909 9.698 1.124 1.00 0.00 O ATOM 719 OE2 GLU A 47 1.545 10.072 -0.997 1.00 0.00 O ATOM 0 H GLU A 47 6.383 7.121 0.145 1.00 0.00 H new ATOM 0 HA GLU A 47 3.840 5.668 -0.048 1.00 0.00 H new ATOM 0 HB2 GLU A 47 4.210 8.042 0.901 1.00 0.00 H new ATOM 0 HB3 GLU A 47 4.536 8.544 -0.746 1.00 0.00 H new ATOM 0 HG2 GLU A 47 2.303 7.751 -1.436 1.00 0.00 H new ATOM 0 HG3 GLU A 47 1.976 7.232 0.206 1.00 0.00 H new ATOM 726 N PHE A 48 3.655 5.448 -2.502 1.00 0.00 N ATOM 727 CA PHE A 48 3.572 5.149 -3.913 1.00 0.00 C ATOM 728 C PHE A 48 2.115 4.917 -4.291 1.00 0.00 C ATOM 729 O PHE A 48 1.227 5.064 -3.455 1.00 0.00 O ATOM 730 CB PHE A 48 4.465 3.934 -4.299 1.00 0.00 C ATOM 731 CG PHE A 48 4.148 2.631 -3.597 1.00 0.00 C ATOM 732 CD1 PHE A 48 3.283 1.706 -4.168 1.00 0.00 C ATOM 733 CD2 PHE A 48 4.730 2.329 -2.380 1.00 0.00 C ATOM 734 CE1 PHE A 48 3.009 0.511 -3.536 1.00 0.00 C ATOM 735 CE2 PHE A 48 4.457 1.139 -1.744 1.00 0.00 C ATOM 736 CZ PHE A 48 3.597 0.227 -2.320 1.00 0.00 C ATOM 0 H PHE A 48 2.908 5.026 -1.950 1.00 0.00 H new ATOM 0 HA PHE A 48 3.954 6.000 -4.476 1.00 0.00 H new ATOM 0 HB2 PHE A 48 4.383 3.774 -5.374 1.00 0.00 H new ATOM 0 HB3 PHE A 48 5.504 4.192 -4.094 1.00 0.00 H new ATOM 0 HD1 PHE A 48 2.819 1.925 -5.118 1.00 0.00 H new ATOM 0 HD2 PHE A 48 5.407 3.035 -1.923 1.00 0.00 H new ATOM 0 HE1 PHE A 48 2.336 -0.201 -3.991 1.00 0.00 H new ATOM 0 HE2 PHE A 48 4.917 0.919 -0.792 1.00 0.00 H new ATOM 0 HZ PHE A 48 3.384 -0.707 -1.821 1.00 0.00 H new ATOM 746 N THR A 49 1.870 4.553 -5.519 1.00 0.00 N ATOM 747 CA THR A 49 0.534 4.362 -5.993 1.00 0.00 C ATOM 748 C THR A 49 0.379 2.932 -6.517 1.00 0.00 C ATOM 749 O THR A 49 1.329 2.362 -7.065 1.00 0.00 O ATOM 750 CB THR A 49 0.195 5.430 -7.087 1.00 0.00 C ATOM 751 OG1 THR A 49 -1.152 5.365 -7.506 1.00 0.00 O ATOM 752 CG2 THR A 49 1.124 5.350 -8.295 1.00 0.00 C ATOM 0 H THR A 49 2.593 4.381 -6.217 1.00 0.00 H new ATOM 0 HA THR A 49 -0.175 4.498 -5.177 1.00 0.00 H new ATOM 0 HB THR A 49 0.354 6.395 -6.605 1.00 0.00 H new ATOM 0 HG1 THR A 49 -1.704 5.011 -6.778 1.00 0.00 H new ATOM 0 HG21 THR A 49 0.843 6.113 -9.021 1.00 0.00 H new ATOM 0 HG22 THR A 49 2.153 5.515 -7.975 1.00 0.00 H new ATOM 0 HG23 THR A 49 1.041 4.365 -8.753 1.00 0.00 H new ATOM 760 N ALA A 50 -0.781 2.359 -6.305 1.00 0.00 N ATOM 761 CA ALA A 50 -1.082 1.004 -6.719 1.00 0.00 C ATOM 762 C ALA A 50 -2.549 0.922 -7.105 1.00 0.00 C ATOM 763 O ALA A 50 -3.257 1.933 -7.077 1.00 0.00 O ATOM 764 CB ALA A 50 -0.782 0.035 -5.577 1.00 0.00 C ATOM 0 H ALA A 50 -1.556 2.825 -5.833 1.00 0.00 H new ATOM 0 HA ALA A 50 -0.465 0.732 -7.576 1.00 0.00 H new ATOM 0 HB1 ALA A 50 -1.010 -0.983 -5.894 1.00 0.00 H new ATOM 0 HB2 ALA A 50 0.272 0.104 -5.309 1.00 0.00 H new ATOM 0 HB3 ALA A 50 -1.394 0.291 -4.712 1.00 0.00 H new ATOM 770 N ARG A 51 -3.017 -0.251 -7.475 1.00 0.00 N ATOM 771 CA ARG A 51 -4.419 -0.401 -7.818 1.00 0.00 C ATOM 772 C ARG A 51 -5.129 -1.139 -6.716 1.00 0.00 C ATOM 773 O ARG A 51 -4.489 -1.810 -5.915 1.00 0.00 O ATOM 774 CB ARG A 51 -4.627 -1.176 -9.126 1.00 0.00 C ATOM 775 CG ARG A 51 -3.907 -0.612 -10.339 1.00 0.00 C ATOM 776 CD ARG A 51 -4.594 -1.006 -11.649 1.00 0.00 C ATOM 777 NE ARG A 51 -4.948 -2.443 -11.733 1.00 0.00 N ATOM 778 CZ ARG A 51 -4.942 -3.181 -12.855 1.00 0.00 C ATOM 779 NH1 ARG A 51 -4.393 -2.700 -13.980 1.00 0.00 N ATOM 780 NH2 ARG A 51 -5.472 -4.406 -12.842 1.00 0.00 N ATOM 0 H ARG A 51 -2.460 -1.103 -7.546 1.00 0.00 H new ATOM 0 HA ARG A 51 -4.823 0.603 -7.949 1.00 0.00 H new ATOM 0 HB2 ARG A 51 -4.299 -2.204 -8.975 1.00 0.00 H new ATOM 0 HB3 ARG A 51 -5.695 -1.211 -9.342 1.00 0.00 H new ATOM 0 HG2 ARG A 51 -3.866 0.475 -10.264 1.00 0.00 H new ATOM 0 HG3 ARG A 51 -2.877 -0.970 -10.348 1.00 0.00 H new ATOM 0 HD2 ARG A 51 -5.500 -0.411 -11.766 1.00 0.00 H new ATOM 0 HD3 ARG A 51 -3.938 -0.754 -12.482 1.00 0.00 H new ATOM 0 HE ARG A 51 -5.218 -2.910 -10.867 1.00 0.00 H new ATOM 0 HH11 ARG A 51 -3.977 -1.769 -13.987 1.00 0.00 H new ATOM 0 HH12 ARG A 51 -4.392 -3.265 -14.829 1.00 0.00 H new ATOM 0 HH21 ARG A 51 -5.879 -4.777 -11.983 1.00 0.00 H new ATOM 0 HH22 ARG A 51 -5.470 -4.971 -13.691 1.00 0.00 H new ATOM 794 N GLY A 52 -6.457 -1.106 -6.734 1.00 0.00 N ATOM 795 CA GLY A 52 -7.262 -1.814 -5.725 1.00 0.00 C ATOM 796 C GLY A 52 -7.347 -3.316 -5.992 1.00 0.00 C ATOM 797 O GLY A 52 -8.329 -3.965 -5.691 1.00 0.00 O ATOM 0 H GLY A 52 -7.004 -0.601 -7.431 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -6.830 -1.648 -4.738 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -8.268 -1.394 -5.707 1.00 0.00 H new ATOM 801 N ASN A 53 -6.327 -3.827 -6.620 1.00 0.00 N ATOM 802 CA ASN A 53 -6.161 -5.247 -6.874 1.00 0.00 C ATOM 803 C ASN A 53 -4.922 -5.667 -6.141 1.00 0.00 C ATOM 804 O ASN A 53 -4.667 -6.832 -5.914 1.00 0.00 O ATOM 805 CB ASN A 53 -5.929 -5.516 -8.369 1.00 0.00 C ATOM 806 CG ASN A 53 -7.057 -5.069 -9.274 1.00 0.00 C ATOM 807 OD1 ASN A 53 -6.816 -4.688 -10.426 1.00 0.00 O ATOM 808 ND2 ASN A 53 -8.272 -5.092 -8.782 1.00 0.00 N ATOM 0 H ASN A 53 -5.561 -3.259 -6.983 1.00 0.00 H new ATOM 0 HA ASN A 53 -7.052 -5.787 -6.555 1.00 0.00 H new ATOM 0 HB2 ASN A 53 -5.013 -5.012 -8.677 1.00 0.00 H new ATOM 0 HB3 ASN A 53 -5.769 -6.585 -8.511 1.00 0.00 H new ATOM 0 HD21 ASN A 53 -9.060 -4.789 -9.354 1.00 0.00 H new ATOM 0 HD22 ASN A 53 -8.429 -5.413 -7.827 1.00 0.00 H new ATOM 815 N GLN A 54 -4.158 -4.660 -5.775 1.00 0.00 N ATOM 816 CA GLN A 54 -2.874 -4.822 -5.153 1.00 0.00 C ATOM 817 C GLN A 54 -2.951 -4.526 -3.676 1.00 0.00 C ATOM 818 O GLN A 54 -1.965 -4.659 -2.974 1.00 0.00 O ATOM 819 CB GLN A 54 -1.897 -3.852 -5.814 1.00 0.00 C ATOM 820 CG GLN A 54 -1.531 -4.203 -7.234 1.00 0.00 C ATOM 821 CD GLN A 54 -0.700 -3.124 -7.874 1.00 0.00 C ATOM 822 OE1 GLN A 54 -1.241 -2.214 -8.498 1.00 0.00 O ATOM 823 NE2 GLN A 54 0.589 -3.176 -7.682 1.00 0.00 N ATOM 0 H GLN A 54 -4.425 -3.685 -5.908 1.00 0.00 H new ATOM 0 HA GLN A 54 -2.541 -5.852 -5.277 1.00 0.00 H new ATOM 0 HB2 GLN A 54 -2.332 -2.853 -5.801 1.00 0.00 H new ATOM 0 HB3 GLN A 54 -0.986 -3.811 -5.217 1.00 0.00 H new ATOM 0 HG2 GLN A 54 -0.980 -5.143 -7.247 1.00 0.00 H new ATOM 0 HG3 GLN A 54 -2.439 -4.358 -7.817 1.00 0.00 H new ATOM 0 HE21 GLN A 54 0.996 -3.951 -7.158 1.00 0.00 H new ATOM 0 HE22 GLN A 54 1.190 -2.442 -8.056 1.00 0.00 H new ATOM 832 N VAL A 55 -4.114 -4.138 -3.205 1.00 0.00 N ATOM 833 CA VAL A 55 -4.254 -3.737 -1.818 1.00 0.00 C ATOM 834 C VAL A 55 -5.204 -4.653 -1.142 1.00 0.00 C ATOM 835 O VAL A 55 -6.188 -5.087 -1.740 1.00 0.00 O ATOM 836 CB VAL A 55 -4.771 -2.280 -1.651 1.00 0.00 C ATOM 837 CG1 VAL A 55 -4.589 -1.783 -0.230 1.00 0.00 C ATOM 838 CG2 VAL A 55 -4.155 -1.317 -2.658 1.00 0.00 C ATOM 0 H VAL A 55 -4.972 -4.090 -3.754 1.00 0.00 H new ATOM 0 HA VAL A 55 -3.260 -3.785 -1.373 1.00 0.00 H new ATOM 0 HB VAL A 55 -5.840 -2.309 -1.861 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -4.961 -0.762 -0.151 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -5.144 -2.425 0.454 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -3.531 -1.804 0.030 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -4.553 -0.315 -2.494 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -3.072 -1.303 -2.532 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -4.399 -1.643 -3.669 1.00 0.00 H new ATOM 848 N ARG A 56 -4.874 -4.978 0.073 1.00 0.00 N ATOM 849 CA ARG A 56 -5.643 -5.821 0.890 1.00 0.00 C ATOM 850 C ARG A 56 -5.455 -5.463 2.310 1.00 0.00 C ATOM 851 O ARG A 56 -4.348 -5.135 2.725 1.00 0.00 O ATOM 852 CB ARG A 56 -5.164 -7.214 0.730 1.00 0.00 C ATOM 853 CG ARG A 56 -5.619 -7.896 -0.511 1.00 0.00 C ATOM 854 CD ARG A 56 -6.987 -8.496 -0.332 1.00 0.00 C ATOM 855 NE ARG A 56 -7.056 -9.365 0.884 1.00 0.00 N ATOM 856 CZ ARG A 56 -8.032 -9.331 1.833 1.00 0.00 C ATOM 857 NH1 ARG A 56 -8.926 -8.346 1.855 1.00 0.00 N ATOM 858 NH2 ARG A 56 -8.003 -10.197 2.839 1.00 0.00 N ATOM 0 H ARG A 56 -4.024 -4.641 0.525 1.00 0.00 H new ATOM 0 HA ARG A 56 -6.690 -5.719 0.605 1.00 0.00 H new ATOM 0 HB2 ARG A 56 -4.074 -7.212 0.747 1.00 0.00 H new ATOM 0 HB3 ARG A 56 -5.495 -7.797 1.589 1.00 0.00 H new ATOM 0 HG2 ARG A 56 -5.637 -7.183 -1.335 1.00 0.00 H new ATOM 0 HG3 ARG A 56 -4.909 -8.678 -0.781 1.00 0.00 H new ATOM 0 HD2 ARG A 56 -7.726 -7.699 -0.252 1.00 0.00 H new ATOM 0 HD3 ARG A 56 -7.245 -9.083 -1.214 1.00 0.00 H new ATOM 0 HE ARG A 56 -6.305 -10.043 1.014 1.00 0.00 H new ATOM 0 HH11 ARG A 56 -8.885 -7.605 1.156 1.00 0.00 H new ATOM 0 HH12 ARG A 56 -9.652 -8.332 2.571 1.00 0.00 H new ATOM 0 HH21 ARG A 56 -7.252 -10.884 2.899 1.00 0.00 H new ATOM 0 HH22 ARG A 56 -8.732 -10.175 3.552 1.00 0.00 H new ATOM 872 N LEU A 57 -6.516 -5.537 3.026 1.00 0.00 N ATOM 873 CA LEU A 57 -6.535 -5.418 4.484 1.00 0.00 C ATOM 874 C LEU A 57 -5.612 -6.466 5.119 1.00 0.00 C ATOM 875 O LEU A 57 -5.115 -7.398 4.439 1.00 0.00 O ATOM 876 CB LEU A 57 -7.960 -5.661 5.019 1.00 0.00 C ATOM 877 CG LEU A 57 -9.037 -4.646 4.643 1.00 0.00 C ATOM 878 CD1 LEU A 57 -10.403 -5.137 5.091 1.00 0.00 C ATOM 879 CD2 LEU A 57 -8.744 -3.309 5.283 1.00 0.00 C ATOM 0 H LEU A 57 -7.441 -5.687 2.624 1.00 0.00 H new ATOM 0 HA LEU A 57 -6.198 -4.414 4.741 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -8.287 -6.642 4.673 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -7.907 -5.708 6.107 1.00 0.00 H new ATOM 0 HG LEU A 57 -9.037 -4.530 3.559 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -11.161 -4.404 4.817 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -10.625 -6.087 4.606 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -10.404 -5.273 6.173 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -9.520 -2.595 5.006 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -8.724 -3.421 6.367 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -7.776 -2.945 4.938 1.00 0.00 H new ATOM 891 N ILE A 58 -5.382 -6.330 6.399 1.00 0.00 N ATOM 892 CA ILE A 58 -4.599 -7.297 7.134 1.00 0.00 C ATOM 893 C ILE A 58 -5.370 -8.610 7.358 1.00 0.00 C ATOM 894 O ILE A 58 -6.017 -8.819 8.373 1.00 0.00 O ATOM 895 CB ILE A 58 -3.999 -6.737 8.447 1.00 0.00 C ATOM 896 CG1 ILE A 58 -5.080 -6.054 9.321 1.00 0.00 C ATOM 897 CG2 ILE A 58 -2.852 -5.774 8.130 1.00 0.00 C ATOM 898 CD1 ILE A 58 -4.573 -5.531 10.652 1.00 0.00 C ATOM 0 H ILE A 58 -5.728 -5.552 6.961 1.00 0.00 H new ATOM 0 HA ILE A 58 -3.743 -7.529 6.500 1.00 0.00 H new ATOM 0 HB ILE A 58 -3.603 -7.572 9.025 1.00 0.00 H new ATOM 0 HG12 ILE A 58 -5.513 -5.226 8.760 1.00 0.00 H new ATOM 0 HG13 ILE A 58 -5.883 -6.767 9.507 1.00 0.00 H new ATOM 0 HG21 ILE A 58 -2.436 -5.385 9.059 1.00 0.00 H new ATOM 0 HG22 ILE A 58 -2.075 -6.303 7.578 1.00 0.00 H new ATOM 0 HG23 ILE A 58 -3.227 -4.947 7.527 1.00 0.00 H new ATOM 0 HD11 ILE A 58 -5.395 -5.069 11.198 1.00 0.00 H new ATOM 0 HD12 ILE A 58 -4.167 -6.357 11.237 1.00 0.00 H new ATOM 0 HD13 ILE A 58 -3.792 -4.791 10.478 1.00 0.00 H new