USER MOD reduce.3.24.130724 H: found=0, std=0, add=227, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 227 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 10 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -7.87! C(o=-7.9!,f=-7.1!) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc= -0.0658 USER MOD ----------------------------------------------------------------- ATOM 99 N CYS A 8 14.528 4.607 -9.837 1.00 0.00 N ATOM 100 CA CYS A 8 15.476 3.706 -10.480 1.00 0.00 C ATOM 101 C CYS A 8 16.773 4.435 -10.822 1.00 0.00 C ATOM 102 O CYS A 8 16.765 5.430 -11.546 1.00 0.00 O ATOM 103 CB CYS A 8 14.864 3.108 -11.748 1.00 0.00 C ATOM 104 SG CYS A 8 13.350 2.138 -11.457 1.00 0.00 S ATOM 0 HA CYS A 8 15.705 2.901 -9.782 1.00 0.00 H new ATOM 0 HB2 CYS A 8 14.637 3.915 -12.445 1.00 0.00 H new ATOM 0 HB3 CYS A 8 15.605 2.470 -12.230 1.00 0.00 H new ATOM 109 N GLY A 9 17.885 3.931 -10.296 1.00 0.00 N ATOM 110 CA GLY A 9 19.173 4.546 -10.558 1.00 0.00 C ATOM 111 C GLY A 9 19.389 5.807 -9.745 1.00 0.00 C ATOM 112 O GLY A 9 20.193 6.663 -10.115 1.00 0.00 O ATOM 0 H GLY A 9 17.917 3.108 -9.694 1.00 0.00 H new ATOM 0 HA2 GLY A 9 19.966 3.832 -10.333 1.00 0.00 H new ATOM 0 HA3 GLY A 9 19.250 4.784 -11.619 1.00 0.00 H new ATOM 116 N SER A 10 18.669 5.924 -8.634 1.00 0.00 N ATOM 117 CA SER A 10 18.781 7.093 -7.769 1.00 0.00 C ATOM 118 C SER A 10 19.276 6.696 -6.381 1.00 0.00 C ATOM 119 O SER A 10 19.876 7.501 -5.670 1.00 0.00 O ATOM 120 CB SER A 10 17.431 7.804 -7.658 1.00 0.00 C ATOM 121 OG SER A 10 17.582 9.104 -7.117 1.00 0.00 O ATOM 0 H SER A 10 18.002 5.223 -8.311 1.00 0.00 H new ATOM 0 HA SER A 10 19.506 7.775 -8.213 1.00 0.00 H new ATOM 0 HB2 SER A 10 16.968 7.868 -8.643 1.00 0.00 H new ATOM 0 HB3 SER A 10 16.760 7.220 -7.028 1.00 0.00 H new ATOM 0 HG SER A 10 16.705 9.538 -7.058 1.00 0.00 H new ATOM 127 N GLY A 11 19.018 5.448 -6.003 1.00 0.00 N ATOM 128 CA GLY A 11 19.443 4.965 -4.702 1.00 0.00 C ATOM 129 C GLY A 11 19.934 3.532 -4.748 1.00 0.00 C ATOM 130 O GLY A 11 21.062 3.268 -5.163 1.00 0.00 O ATOM 0 H GLY A 11 18.523 4.763 -6.574 1.00 0.00 H new ATOM 0 HA2 GLY A 11 20.238 5.606 -4.322 1.00 0.00 H new ATOM 0 HA3 GLY A 11 18.612 5.039 -4.001 1.00 0.00 H new ATOM 134 N GLY A 12 19.086 2.602 -4.318 1.00 0.00 N ATOM 135 CA GLY A 12 19.460 1.200 -4.318 1.00 0.00 C ATOM 136 C GLY A 12 18.850 0.438 -5.478 1.00 0.00 C ATOM 137 O GLY A 12 19.180 -0.726 -5.706 1.00 0.00 O ATOM 0 H GLY A 12 18.147 2.795 -3.970 1.00 0.00 H new ATOM 0 HA2 GLY A 12 20.546 1.117 -4.363 1.00 0.00 H new ATOM 0 HA3 GLY A 12 19.144 0.743 -3.380 1.00 0.00 H new ATOM 141 N TRP A 13 17.958 1.094 -6.210 1.00 0.00 N ATOM 142 CA TRP A 13 17.299 0.469 -7.352 1.00 0.00 C ATOM 143 C TRP A 13 18.142 0.615 -8.614 1.00 0.00 C ATOM 144 O TRP A 13 18.668 1.690 -8.900 1.00 0.00 O ATOM 145 CB TRP A 13 15.918 1.090 -7.572 1.00 0.00 C ATOM 146 CG TRP A 13 15.167 1.335 -6.299 1.00 0.00 C ATOM 147 CD1 TRP A 13 15.145 2.490 -5.570 1.00 0.00 C ATOM 148 CD2 TRP A 13 14.331 0.404 -5.604 1.00 0.00 C ATOM 149 NE1 TRP A 13 14.346 2.332 -4.463 1.00 0.00 N ATOM 150 CE2 TRP A 13 13.834 1.061 -4.462 1.00 0.00 C ATOM 151 CE3 TRP A 13 13.952 -0.921 -5.836 1.00 0.00 C ATOM 152 CZ2 TRP A 13 12.980 0.437 -3.556 1.00 0.00 C ATOM 153 CZ3 TRP A 13 13.105 -1.540 -4.937 1.00 0.00 C ATOM 154 CH2 TRP A 13 12.625 -0.860 -3.809 1.00 0.00 C ATOM 0 H TRP A 13 17.674 2.058 -6.034 1.00 0.00 H new ATOM 0 HA TRP A 13 17.183 -0.593 -7.136 1.00 0.00 H new ATOM 0 HB2 TRP A 13 16.033 2.034 -8.105 1.00 0.00 H new ATOM 0 HB3 TRP A 13 15.330 0.432 -8.212 1.00 0.00 H new ATOM 0 HD1 TRP A 13 15.677 3.394 -5.826 1.00 0.00 H new ATOM 0 HE1 TRP A 13 14.164 3.045 -3.757 1.00 0.00 H new ATOM 0 HE3 TRP A 13 14.315 -1.452 -6.703 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 12.611 0.958 -2.685 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 12.808 -2.564 -5.106 1.00 0.00 H new ATOM 0 HH2 TRP A 13 11.962 -1.370 -3.126 1.00 0.00 H new ATOM 165 N GLY A 14 18.267 -0.475 -9.366 1.00 0.00 N ATOM 166 CA GLY A 14 19.049 -0.446 -10.588 1.00 0.00 C ATOM 167 C GLY A 14 18.527 0.568 -11.586 1.00 0.00 C ATOM 168 O GLY A 14 17.667 1.392 -11.274 1.00 0.00 O ATOM 0 H GLY A 14 17.841 -1.376 -9.151 1.00 0.00 H new ATOM 0 HA2 GLY A 14 20.086 -0.213 -10.347 1.00 0.00 H new ATOM 0 HA3 GLY A 14 19.042 -1.436 -11.044 1.00 0.00 H new ATOM 172 N PRO A 15 19.054 0.516 -12.819 1.00 0.00 N ATOM 173 CA PRO A 15 18.651 1.432 -13.891 1.00 0.00 C ATOM 174 C PRO A 15 17.232 1.163 -14.380 1.00 0.00 C ATOM 175 O PRO A 15 16.382 2.054 -14.370 1.00 0.00 O ATOM 176 CB PRO A 15 19.664 1.144 -15.002 1.00 0.00 C ATOM 177 CG PRO A 15 20.112 -0.255 -14.753 1.00 0.00 C ATOM 178 CD PRO A 15 20.083 -0.440 -13.261 1.00 0.00 C ATOM 0 HA PRO A 15 18.645 2.470 -13.560 1.00 0.00 H new ATOM 0 HB2 PRO A 15 19.210 1.245 -15.988 1.00 0.00 H new ATOM 0 HB3 PRO A 15 20.502 1.841 -14.964 1.00 0.00 H new ATOM 0 HG2 PRO A 15 19.454 -0.969 -15.248 1.00 0.00 H new ATOM 0 HG3 PRO A 15 21.115 -0.420 -15.147 1.00 0.00 H new ATOM 0 HD2 PRO A 15 19.825 -1.463 -12.988 1.00 0.00 H new ATOM 0 HD3 PRO A 15 21.052 -0.225 -12.810 1.00 0.00 H new ATOM 186 N CYS A 16 16.982 -0.070 -14.808 1.00 0.00 N ATOM 187 CA CYS A 16 15.666 -0.457 -15.301 1.00 0.00 C ATOM 188 C CYS A 16 15.606 -1.957 -15.571 1.00 0.00 C ATOM 189 O CYS A 16 16.430 -2.501 -16.308 1.00 0.00 O ATOM 190 CB CYS A 16 15.330 0.316 -16.578 1.00 0.00 C ATOM 191 SG CYS A 16 14.155 1.687 -16.330 1.00 0.00 S ATOM 0 H CYS A 16 17.674 -0.819 -14.823 1.00 0.00 H new ATOM 0 HA CYS A 16 14.932 -0.214 -14.533 1.00 0.00 H new ATOM 0 HB2 CYS A 16 16.252 0.714 -17.002 1.00 0.00 H new ATOM 0 HB3 CYS A 16 14.915 -0.376 -17.310 1.00 0.00 H new ATOM 196 N LEU A 17 14.625 -2.622 -14.970 1.00 0.00 N ATOM 197 CA LEU A 17 14.456 -4.060 -15.146 1.00 0.00 C ATOM 198 C LEU A 17 13.030 -4.393 -15.576 1.00 0.00 C ATOM 199 O LEU A 17 12.059 -3.802 -15.103 1.00 0.00 O ATOM 200 CB LEU A 17 14.793 -4.795 -13.847 1.00 0.00 C ATOM 201 CG LEU A 17 14.459 -6.287 -13.814 1.00 0.00 C ATOM 202 CD1 LEU A 17 15.705 -7.119 -14.078 1.00 0.00 C ATOM 203 CD2 LEU A 17 13.836 -6.665 -12.478 1.00 0.00 C ATOM 0 H LEU A 17 13.935 -2.188 -14.357 1.00 0.00 H new ATOM 0 HA LEU A 17 15.138 -4.388 -15.930 1.00 0.00 H new ATOM 0 HB2 LEU A 17 15.859 -4.677 -13.653 1.00 0.00 H new ATOM 0 HB3 LEU A 17 14.264 -4.306 -13.029 1.00 0.00 H new ATOM 0 HG LEU A 17 13.735 -6.495 -14.601 1.00 0.00 H new ATOM 0 HD11 LEU A 17 15.448 -8.178 -14.051 1.00 0.00 H new ATOM 0 HD12 LEU A 17 16.108 -6.869 -15.059 1.00 0.00 H new ATOM 0 HD13 LEU A 17 16.453 -6.907 -13.314 1.00 0.00 H new ATOM 0 HD21 LEU A 17 13.605 -7.730 -12.473 1.00 0.00 H new ATOM 0 HD22 LEU A 17 14.537 -6.442 -11.674 1.00 0.00 H new ATOM 0 HD23 LEU A 17 12.919 -6.094 -12.329 1.00 0.00 H new ATOM 215 N PRO A 18 12.900 -5.362 -16.493 1.00 0.00 N ATOM 216 CA PRO A 18 11.597 -5.797 -17.005 1.00 0.00 C ATOM 217 C PRO A 18 10.782 -6.545 -15.955 1.00 0.00 C ATOM 218 O PRO A 18 11.254 -7.518 -15.367 1.00 0.00 O ATOM 219 CB PRO A 18 11.964 -6.730 -18.162 1.00 0.00 C ATOM 220 CG PRO A 18 13.326 -7.232 -17.826 1.00 0.00 C ATOM 221 CD PRO A 18 14.014 -6.109 -17.101 1.00 0.00 C ATOM 0 HA PRO A 18 10.973 -4.954 -17.301 1.00 0.00 H new ATOM 0 HB2 PRO A 18 11.251 -7.549 -18.251 1.00 0.00 H new ATOM 0 HB3 PRO A 18 11.961 -6.200 -19.114 1.00 0.00 H new ATOM 0 HG2 PRO A 18 13.270 -8.123 -17.201 1.00 0.00 H new ATOM 0 HG3 PRO A 18 13.873 -7.508 -18.727 1.00 0.00 H new ATOM 0 HD2 PRO A 18 14.706 -6.482 -16.347 1.00 0.00 H new ATOM 0 HD3 PRO A 18 14.592 -5.485 -17.783 1.00 0.00 H new ATOM 229 N ILE A 19 9.557 -6.085 -15.726 1.00 0.00 N ATOM 230 CA ILE A 19 8.676 -6.712 -14.748 1.00 0.00 C ATOM 231 C ILE A 19 8.449 -8.184 -15.077 1.00 0.00 C ATOM 232 O ILE A 19 8.055 -8.970 -14.216 1.00 0.00 O ATOM 233 CB ILE A 19 7.314 -5.998 -14.677 1.00 0.00 C ATOM 234 CG1 ILE A 19 7.513 -4.493 -14.482 1.00 0.00 C ATOM 235 CG2 ILE A 19 6.470 -6.577 -13.551 1.00 0.00 C ATOM 236 CD1 ILE A 19 6.216 -3.718 -14.402 1.00 0.00 C ATOM 0 H ILE A 19 9.152 -5.280 -16.204 1.00 0.00 H new ATOM 0 HA ILE A 19 9.170 -6.630 -13.780 1.00 0.00 H new ATOM 0 HB ILE A 19 6.787 -6.157 -15.618 1.00 0.00 H new ATOM 0 HG12 ILE A 19 8.084 -4.325 -13.569 1.00 0.00 H new ATOM 0 HG13 ILE A 19 8.109 -4.104 -15.307 1.00 0.00 H new ATOM 0 HG21 ILE A 19 5.510 -6.062 -13.514 1.00 0.00 H new ATOM 0 HG22 ILE A 19 6.305 -7.640 -13.730 1.00 0.00 H new ATOM 0 HG23 ILE A 19 6.990 -6.445 -12.602 1.00 0.00 H new ATOM 0 HD11 ILE A 19 6.433 -2.659 -14.264 1.00 0.00 H new ATOM 0 HD12 ILE A 19 5.653 -3.855 -15.325 1.00 0.00 H new ATOM 0 HD13 ILE A 19 5.627 -4.081 -13.560 1.00 0.00 H new ATOM 248 N VAL A 20 8.701 -8.550 -16.330 1.00 0.00 N ATOM 249 CA VAL A 20 8.527 -9.929 -16.773 1.00 0.00 C ATOM 250 C VAL A 20 9.393 -10.882 -15.957 1.00 0.00 C ATOM 251 O VAL A 20 9.102 -12.074 -15.862 1.00 0.00 O ATOM 252 CB VAL A 20 8.876 -10.086 -18.265 1.00 0.00 C ATOM 253 CG1 VAL A 20 10.376 -9.958 -18.480 1.00 0.00 C ATOM 254 CG2 VAL A 20 8.365 -11.419 -18.793 1.00 0.00 C ATOM 0 H VAL A 20 9.026 -7.911 -17.056 1.00 0.00 H new ATOM 0 HA VAL A 20 7.477 -10.180 -16.624 1.00 0.00 H new ATOM 0 HB VAL A 20 8.385 -9.287 -18.821 1.00 0.00 H new ATOM 0 HG11 VAL A 20 10.603 -10.072 -19.540 1.00 0.00 H new ATOM 0 HG12 VAL A 20 10.710 -8.977 -18.141 1.00 0.00 H new ATOM 0 HG13 VAL A 20 10.892 -10.733 -17.913 1.00 0.00 H new ATOM 0 HG21 VAL A 20 8.620 -11.514 -19.849 1.00 0.00 H new ATOM 0 HG22 VAL A 20 8.826 -12.233 -18.234 1.00 0.00 H new ATOM 0 HG23 VAL A 20 7.282 -11.466 -18.675 1.00 0.00 H new ATOM 264 N ASP A 21 10.458 -10.348 -15.368 1.00 0.00 N ATOM 265 CA ASP A 21 11.366 -11.151 -14.558 1.00 0.00 C ATOM 266 C ASP A 21 11.315 -10.720 -13.095 1.00 0.00 C ATOM 267 O ASP A 21 11.976 -11.310 -12.240 1.00 0.00 O ATOM 268 CB ASP A 21 12.796 -11.033 -15.087 1.00 0.00 C ATOM 269 CG ASP A 21 13.465 -12.383 -15.254 1.00 0.00 C ATOM 270 OD1 ASP A 21 13.068 -13.333 -14.548 1.00 0.00 O ATOM 271 OD2 ASP A 21 14.386 -12.490 -16.091 1.00 0.00 O ATOM 0 H ASP A 21 10.713 -9.363 -15.437 1.00 0.00 H new ATOM 0 HA ASP A 21 11.047 -12.191 -14.623 1.00 0.00 H new ATOM 0 HB2 ASP A 21 12.784 -10.516 -16.046 1.00 0.00 H new ATOM 0 HB3 ASP A 21 13.384 -10.422 -14.403 1.00 0.00 H new ATOM 276 N LEU A 22 10.527 -9.688 -12.816 1.00 0.00 N ATOM 277 CA LEU A 22 10.389 -9.176 -11.457 1.00 0.00 C ATOM 278 C LEU A 22 10.199 -10.317 -10.462 1.00 0.00 C ATOM 279 O LEU A 22 9.782 -11.415 -10.833 1.00 0.00 O ATOM 280 CB LEU A 22 9.208 -8.208 -11.372 1.00 0.00 C ATOM 281 CG LEU A 22 9.458 -6.909 -10.604 1.00 0.00 C ATOM 282 CD1 LEU A 22 10.179 -5.899 -11.483 1.00 0.00 C ATOM 283 CD2 LEU A 22 8.147 -6.332 -10.090 1.00 0.00 C ATOM 0 H LEU A 22 9.974 -9.189 -13.513 1.00 0.00 H new ATOM 0 HA LEU A 22 11.305 -8.644 -11.201 1.00 0.00 H new ATOM 0 HB2 LEU A 22 8.899 -7.953 -12.386 1.00 0.00 H new ATOM 0 HB3 LEU A 22 8.371 -8.727 -10.905 1.00 0.00 H new ATOM 0 HG LEU A 22 10.094 -7.133 -9.747 1.00 0.00 H new ATOM 0 HD11 LEU A 22 10.348 -4.981 -10.919 1.00 0.00 H new ATOM 0 HD12 LEU A 22 11.137 -6.311 -11.801 1.00 0.00 H new ATOM 0 HD13 LEU A 22 9.570 -5.679 -12.360 1.00 0.00 H new ATOM 0 HD21 LEU A 22 8.344 -5.408 -9.546 1.00 0.00 H new ATOM 0 HD22 LEU A 22 7.486 -6.124 -10.932 1.00 0.00 H new ATOM 0 HD23 LEU A 22 7.670 -7.050 -9.423 1.00 0.00 H new ATOM 295 N LEU A 23 10.504 -10.049 -9.197 1.00 0.00 N ATOM 296 CA LEU A 23 10.364 -11.052 -8.148 1.00 0.00 C ATOM 297 C LEU A 23 9.756 -10.442 -6.889 1.00 0.00 C ATOM 298 O LEU A 23 9.295 -11.158 -5.999 1.00 0.00 O ATOM 299 CB LEU A 23 11.724 -11.671 -7.822 1.00 0.00 C ATOM 300 CG LEU A 23 11.832 -12.383 -6.473 1.00 0.00 C ATOM 301 CD1 LEU A 23 12.822 -13.535 -6.555 1.00 0.00 C ATOM 302 CD2 LEU A 23 12.240 -11.403 -5.383 1.00 0.00 C ATOM 0 H LEU A 23 10.850 -9.146 -8.873 1.00 0.00 H new ATOM 0 HA LEU A 23 9.695 -11.831 -8.512 1.00 0.00 H new ATOM 0 HB2 LEU A 23 11.974 -12.384 -8.608 1.00 0.00 H new ATOM 0 HB3 LEU A 23 12.477 -10.883 -7.856 1.00 0.00 H new ATOM 0 HG LEU A 23 10.853 -12.790 -6.219 1.00 0.00 H new ATOM 0 HD11 LEU A 23 12.886 -14.030 -5.586 1.00 0.00 H new ATOM 0 HD12 LEU A 23 12.487 -14.250 -7.306 1.00 0.00 H new ATOM 0 HD13 LEU A 23 13.804 -13.152 -6.832 1.00 0.00 H new ATOM 0 HD21 LEU A 23 12.312 -11.928 -4.430 1.00 0.00 H new ATOM 0 HD22 LEU A 23 13.207 -10.966 -5.630 1.00 0.00 H new ATOM 0 HD23 LEU A 23 11.494 -10.612 -5.306 1.00 0.00 H new ATOM 314 N CYS A 24 9.755 -9.115 -6.822 1.00 0.00 N ATOM 315 CA CYS A 24 9.202 -8.407 -5.673 1.00 0.00 C ATOM 316 C CYS A 24 7.837 -7.811 -6.008 1.00 0.00 C ATOM 317 O CYS A 24 7.370 -7.903 -7.143 1.00 0.00 O ATOM 318 CB CYS A 24 10.157 -7.301 -5.221 1.00 0.00 C ATOM 319 SG CYS A 24 11.860 -7.492 -5.838 1.00 0.00 S ATOM 0 H CYS A 24 10.131 -8.508 -7.550 1.00 0.00 H new ATOM 0 HA CYS A 24 9.077 -9.123 -4.861 1.00 0.00 H new ATOM 0 HB2 CYS A 24 9.767 -6.340 -5.555 1.00 0.00 H new ATOM 0 HB3 CYS A 24 10.177 -7.276 -4.131 1.00 0.00 H new ATOM 324 N ILE A 25 7.205 -7.200 -5.012 1.00 0.00 N ATOM 325 CA ILE A 25 5.896 -6.587 -5.200 1.00 0.00 C ATOM 326 C ILE A 25 5.912 -5.119 -4.789 1.00 0.00 C ATOM 327 O ILE A 25 5.288 -4.275 -5.434 1.00 0.00 O ATOM 328 CB ILE A 25 4.809 -7.323 -4.394 1.00 0.00 C ATOM 329 CG1 ILE A 25 4.953 -8.836 -4.565 1.00 0.00 C ATOM 330 CG2 ILE A 25 3.425 -6.864 -4.831 1.00 0.00 C ATOM 331 CD1 ILE A 25 4.683 -9.314 -5.975 1.00 0.00 C ATOM 0 H ILE A 25 7.578 -7.116 -4.066 1.00 0.00 H new ATOM 0 HA ILE A 25 5.662 -6.661 -6.262 1.00 0.00 H new ATOM 0 HB ILE A 25 4.934 -7.083 -3.338 1.00 0.00 H new ATOM 0 HG12 ILE A 25 5.962 -9.132 -4.277 1.00 0.00 H new ATOM 0 HG13 ILE A 25 4.267 -9.337 -3.882 1.00 0.00 H new ATOM 0 HG21 ILE A 25 2.667 -7.393 -4.253 1.00 0.00 H new ATOM 0 HG22 ILE A 25 3.327 -5.792 -4.663 1.00 0.00 H new ATOM 0 HG23 ILE A 25 3.288 -7.079 -5.891 1.00 0.00 H new ATOM 0 HD11 ILE A 25 4.804 -10.396 -6.022 1.00 0.00 H new ATOM 0 HD12 ILE A 25 3.665 -9.050 -6.260 1.00 0.00 H new ATOM 0 HD13 ILE A 25 5.386 -8.841 -6.661 1.00 0.00 H new ATOM 343 N VAL A 26 6.630 -4.819 -3.711 1.00 0.00 N ATOM 344 CA VAL A 26 6.730 -3.452 -3.215 1.00 0.00 C ATOM 345 C VAL A 26 7.911 -2.724 -3.846 1.00 0.00 C ATOM 346 O VAL A 26 8.333 -1.671 -3.366 1.00 0.00 O ATOM 347 CB VAL A 26 6.881 -3.421 -1.682 1.00 0.00 C ATOM 348 CG1 VAL A 26 8.282 -3.853 -1.275 1.00 0.00 C ATOM 349 CG2 VAL A 26 6.564 -2.034 -1.144 1.00 0.00 C ATOM 0 H VAL A 26 7.151 -5.505 -3.165 1.00 0.00 H new ATOM 0 HA VAL A 26 5.805 -2.946 -3.492 1.00 0.00 H new ATOM 0 HB VAL A 26 6.170 -4.125 -1.249 1.00 0.00 H new ATOM 0 HG11 VAL A 26 8.370 -3.825 -0.189 1.00 0.00 H new ATOM 0 HG12 VAL A 26 8.467 -4.868 -1.628 1.00 0.00 H new ATOM 0 HG13 VAL A 26 9.014 -3.176 -1.716 1.00 0.00 H new ATOM 0 HG21 VAL A 26 6.676 -2.030 -0.060 1.00 0.00 H new ATOM 0 HG22 VAL A 26 7.249 -1.308 -1.582 1.00 0.00 H new ATOM 0 HG23 VAL A 26 5.539 -1.768 -1.404 1.00 0.00 H new ATOM 359 N HIS A 27 8.441 -3.290 -4.925 1.00 0.00 N ATOM 360 CA HIS A 27 9.574 -2.694 -5.624 1.00 0.00 C ATOM 361 C HIS A 27 9.249 -1.272 -6.071 1.00 0.00 C ATOM 362 O HIS A 27 8.215 -0.715 -5.701 1.00 0.00 O ATOM 363 CB HIS A 27 9.960 -3.546 -6.834 1.00 0.00 C ATOM 364 CG HIS A 27 9.041 -3.376 -8.004 1.00 0.00 C ATOM 365 ND1 HIS A 27 9.478 -3.382 -9.312 1.00 0.00 N ATOM 366 CD2 HIS A 27 7.700 -3.196 -8.058 1.00 0.00 C ATOM 367 CE1 HIS A 27 8.447 -3.212 -10.119 1.00 0.00 C ATOM 368 NE2 HIS A 27 7.356 -3.097 -9.383 1.00 0.00 N ATOM 0 H HIS A 27 8.104 -4.161 -5.335 1.00 0.00 H new ATOM 0 HA HIS A 27 10.416 -2.656 -4.933 1.00 0.00 H new ATOM 0 HB2 HIS A 27 10.975 -3.290 -7.139 1.00 0.00 H new ATOM 0 HB3 HIS A 27 9.971 -4.596 -6.540 1.00 0.00 H new ATOM 0 HD2 HIS A 27 7.027 -3.141 -7.215 1.00 0.00 H new ATOM 0 HE1 HIS A 27 8.488 -3.173 -11.198 1.00 0.00 H new ATOM 0 HE2 HIS A 27 6.411 -2.957 -9.741 1.00 0.00 H new ATOM 376 N VAL A 28 10.139 -0.689 -6.869 1.00 0.00 N ATOM 377 CA VAL A 28 9.946 0.667 -7.367 1.00 0.00 C ATOM 378 C VAL A 28 9.870 0.688 -8.889 1.00 0.00 C ATOM 379 O VAL A 28 10.564 -0.070 -9.568 1.00 0.00 O ATOM 380 CB VAL A 28 11.083 1.600 -6.908 1.00 0.00 C ATOM 381 CG1 VAL A 28 11.119 2.859 -7.762 1.00 0.00 C ATOM 382 CG2 VAL A 28 10.923 1.949 -5.436 1.00 0.00 C ATOM 0 H VAL A 28 11.000 -1.135 -7.184 1.00 0.00 H new ATOM 0 HA VAL A 28 9.003 1.025 -6.954 1.00 0.00 H new ATOM 0 HB VAL A 28 12.031 1.078 -7.034 1.00 0.00 H new ATOM 0 HG11 VAL A 28 11.928 3.506 -7.423 1.00 0.00 H new ATOM 0 HG12 VAL A 28 11.284 2.587 -8.804 1.00 0.00 H new ATOM 0 HG13 VAL A 28 10.170 3.388 -7.671 1.00 0.00 H new ATOM 0 HG21 VAL A 28 11.734 2.609 -5.128 1.00 0.00 H new ATOM 0 HG22 VAL A 28 9.968 2.452 -5.283 1.00 0.00 H new ATOM 0 HG23 VAL A 28 10.952 1.036 -4.841 1.00 0.00 H new ATOM 392 N THR A 29 9.022 1.562 -9.422 1.00 0.00 N ATOM 393 CA THR A 29 8.854 1.683 -10.865 1.00 0.00 C ATOM 394 C THR A 29 8.826 3.145 -11.295 1.00 0.00 C ATOM 395 O THR A 29 8.039 3.534 -12.159 1.00 0.00 O ATOM 396 CB THR A 29 7.559 0.995 -11.339 1.00 0.00 C ATOM 397 OG1 THR A 29 6.533 1.151 -10.352 1.00 0.00 O ATOM 398 CG2 THR A 29 7.797 -0.484 -11.602 1.00 0.00 C ATOM 0 H THR A 29 8.440 2.197 -8.875 1.00 0.00 H new ATOM 0 HA THR A 29 9.709 1.189 -11.325 1.00 0.00 H new ATOM 0 HB THR A 29 7.242 1.466 -12.270 1.00 0.00 H new ATOM 0 HG1 THR A 29 5.713 0.713 -10.661 1.00 0.00 H new ATOM 0 HG21 THR A 29 6.869 -0.948 -11.935 1.00 0.00 H new ATOM 0 HG22 THR A 29 8.558 -0.598 -12.374 1.00 0.00 H new ATOM 0 HG23 THR A 29 8.135 -0.967 -10.685 1.00 0.00 H new ATOM 406 N VAL A 30 9.691 3.952 -10.689 1.00 0.00 N ATOM 407 CA VAL A 30 9.767 5.372 -11.011 1.00 0.00 C ATOM 408 C VAL A 30 11.010 5.681 -11.839 1.00 0.00 C ATOM 409 O VAL A 30 12.080 5.121 -11.606 1.00 0.00 O ATOM 410 CB VAL A 30 9.784 6.236 -9.737 1.00 0.00 C ATOM 411 CG1 VAL A 30 9.659 7.711 -10.090 1.00 0.00 C ATOM 412 CG2 VAL A 30 8.673 5.810 -8.789 1.00 0.00 C ATOM 0 H VAL A 30 10.349 3.646 -9.972 1.00 0.00 H new ATOM 0 HA VAL A 30 8.877 5.614 -11.592 1.00 0.00 H new ATOM 0 HB VAL A 30 10.738 6.088 -9.231 1.00 0.00 H new ATOM 0 HG11 VAL A 30 9.673 8.306 -9.177 1.00 0.00 H new ATOM 0 HG12 VAL A 30 10.493 8.005 -10.727 1.00 0.00 H new ATOM 0 HG13 VAL A 30 8.721 7.880 -10.619 1.00 0.00 H new ATOM 0 HG21 VAL A 30 8.700 6.431 -7.894 1.00 0.00 H new ATOM 0 HG22 VAL A 30 7.708 5.927 -9.283 1.00 0.00 H new ATOM 0 HG23 VAL A 30 8.813 4.766 -8.510 1.00 0.00 H new ATOM 422 N GLY A 31 10.860 6.579 -12.808 1.00 0.00 N ATOM 423 CA GLY A 31 11.978 6.949 -13.656 1.00 0.00 C ATOM 424 C GLY A 31 12.197 5.965 -14.788 1.00 0.00 C ATOM 425 O GLY A 31 13.010 6.205 -15.681 1.00 0.00 O ATOM 0 H GLY A 31 9.984 7.057 -13.021 1.00 0.00 H new ATOM 0 HA2 GLY A 31 11.803 7.942 -14.070 1.00 0.00 H new ATOM 0 HA3 GLY A 31 12.883 7.011 -13.052 1.00 0.00 H new ATOM 429 N CYS A 32 11.473 4.852 -14.751 1.00 0.00 N ATOM 430 CA CYS A 32 11.593 3.826 -15.779 1.00 0.00 C ATOM 431 C CYS A 32 10.477 3.957 -16.812 1.00 0.00 C ATOM 432 O CYS A 32 9.632 4.847 -16.718 1.00 0.00 O ATOM 433 CB CYS A 32 11.555 2.433 -15.147 1.00 0.00 C ATOM 434 SG CYS A 32 13.184 1.813 -14.618 1.00 0.00 S ATOM 0 H CYS A 32 10.796 4.637 -14.019 1.00 0.00 H new ATOM 0 HA CYS A 32 12.550 3.964 -16.283 1.00 0.00 H new ATOM 0 HB2 CYS A 32 10.889 2.455 -14.285 1.00 0.00 H new ATOM 0 HB3 CYS A 32 11.126 1.732 -15.863 1.00 0.00 H new ATOM 439 N SER A 33 10.482 3.065 -17.797 1.00 0.00 N ATOM 440 CA SER A 33 9.473 3.083 -18.850 1.00 0.00 C ATOM 441 C SER A 33 8.220 2.329 -18.415 1.00 0.00 C ATOM 442 O SER A 33 8.269 1.488 -17.518 1.00 0.00 O ATOM 443 CB SER A 33 10.033 2.467 -20.133 1.00 0.00 C ATOM 444 OG SER A 33 9.010 2.270 -21.093 1.00 0.00 O ATOM 0 H SER A 33 11.173 2.321 -17.888 1.00 0.00 H new ATOM 0 HA SER A 33 9.203 4.121 -19.042 1.00 0.00 H new ATOM 0 HB2 SER A 33 10.803 3.118 -20.546 1.00 0.00 H new ATOM 0 HB3 SER A 33 10.510 1.514 -19.904 1.00 0.00 H new ATOM 0 HG SER A 33 9.394 1.877 -21.904 1.00 0.00 H new ATOM 450 N GLY A 34 7.098 2.637 -19.058 1.00 0.00 N ATOM 451 CA GLY A 34 5.847 1.980 -18.724 1.00 0.00 C ATOM 452 C GLY A 34 5.884 0.490 -18.998 1.00 0.00 C ATOM 453 O GLY A 34 5.602 0.049 -20.112 1.00 0.00 O ATOM 0 H GLY A 34 7.033 3.329 -19.804 1.00 0.00 H new ATOM 0 HA2 GLY A 34 5.622 2.147 -17.671 1.00 0.00 H new ATOM 0 HA3 GLY A 34 5.038 2.432 -19.298 1.00 0.00 H new ATOM 457 N GLY A 35 6.236 -0.290 -17.980 1.00 0.00 N ATOM 458 CA GLY A 35 6.305 -1.731 -18.138 1.00 0.00 C ATOM 459 C GLY A 35 7.585 -2.315 -17.576 1.00 0.00 C ATOM 460 O GLY A 35 7.782 -3.531 -17.593 1.00 0.00 O ATOM 0 H GLY A 35 6.475 0.051 -17.049 1.00 0.00 H new ATOM 0 HA2 GLY A 35 5.451 -2.189 -17.640 1.00 0.00 H new ATOM 0 HA3 GLY A 35 6.229 -1.981 -19.196 1.00 0.00 H new ATOM 464 N PHE A 36 8.461 -1.448 -17.077 1.00 0.00 N ATOM 465 CA PHE A 36 9.731 -1.885 -16.510 1.00 0.00 C ATOM 466 C PHE A 36 9.961 -1.253 -15.140 1.00 0.00 C ATOM 467 O PHE A 36 9.831 -0.041 -14.974 1.00 0.00 O ATOM 468 CB PHE A 36 10.884 -1.527 -17.450 1.00 0.00 C ATOM 469 CG PHE A 36 10.708 -2.057 -18.844 1.00 0.00 C ATOM 470 CD1 PHE A 36 9.875 -1.412 -19.744 1.00 0.00 C ATOM 471 CD2 PHE A 36 11.374 -3.201 -19.254 1.00 0.00 C ATOM 472 CE1 PHE A 36 9.711 -1.897 -21.028 1.00 0.00 C ATOM 473 CE2 PHE A 36 11.214 -3.690 -20.536 1.00 0.00 C ATOM 474 CZ PHE A 36 10.381 -3.038 -21.424 1.00 0.00 C ATOM 0 H PHE A 36 8.314 -0.439 -17.054 1.00 0.00 H new ATOM 0 HA PHE A 36 9.693 -2.968 -16.389 1.00 0.00 H new ATOM 0 HB2 PHE A 36 10.984 -0.442 -17.492 1.00 0.00 H new ATOM 0 HB3 PHE A 36 11.814 -1.917 -17.036 1.00 0.00 H new ATOM 0 HD1 PHE A 36 9.348 -0.520 -19.439 1.00 0.00 H new ATOM 0 HD2 PHE A 36 12.025 -3.716 -18.564 1.00 0.00 H new ATOM 0 HE1 PHE A 36 9.060 -1.384 -21.721 1.00 0.00 H new ATOM 0 HE2 PHE A 36 11.740 -4.582 -20.844 1.00 0.00 H new ATOM 0 HZ PHE A 36 10.254 -3.420 -22.426 1.00 0.00 H new ATOM 484 N GLY A 37 10.303 -2.085 -14.161 1.00 0.00 N ATOM 485 CA GLY A 37 10.546 -1.591 -12.818 1.00 0.00 C ATOM 486 C GLY A 37 11.938 -1.923 -12.320 1.00 0.00 C ATOM 487 O GLY A 37 12.790 -2.369 -13.089 1.00 0.00 O ATOM 0 H GLY A 37 10.416 -3.092 -14.274 1.00 0.00 H new ATOM 0 HA2 GLY A 37 10.406 -0.510 -12.801 1.00 0.00 H new ATOM 0 HA3 GLY A 37 9.809 -2.019 -12.138 1.00 0.00 H new ATOM 491 N CYS A 38 12.171 -1.705 -11.030 1.00 0.00 N ATOM 492 CA CYS A 38 13.470 -1.982 -10.430 1.00 0.00 C ATOM 493 C CYS A 38 13.312 -2.482 -8.997 1.00 0.00 C ATOM 494 O CYS A 38 12.434 -2.028 -8.262 1.00 0.00 O ATOM 495 CB CYS A 38 14.343 -0.725 -10.450 1.00 0.00 C ATOM 496 SG CYS A 38 13.434 0.817 -10.114 1.00 0.00 S ATOM 0 H CYS A 38 11.476 -1.337 -10.380 1.00 0.00 H new ATOM 0 HA CYS A 38 13.954 -2.762 -11.017 1.00 0.00 H new ATOM 0 HB2 CYS A 38 15.136 -0.835 -9.711 1.00 0.00 H new ATOM 0 HB3 CYS A 38 14.824 -0.645 -11.425 1.00 0.00 H new ATOM 501 N CYS A 39 14.168 -3.420 -8.606 1.00 0.00 N ATOM 502 CA CYS A 39 14.124 -3.983 -7.262 1.00 0.00 C ATOM 503 C CYS A 39 15.395 -3.645 -6.488 1.00 0.00 C ATOM 504 O CYS A 39 16.409 -3.267 -7.076 1.00 0.00 O ATOM 505 CB CYS A 39 13.943 -5.501 -7.328 1.00 0.00 C ATOM 506 SG CYS A 39 12.216 -6.052 -7.151 1.00 0.00 S ATOM 0 H CYS A 39 14.901 -3.806 -9.201 1.00 0.00 H new ATOM 0 HA CYS A 39 13.274 -3.544 -6.739 1.00 0.00 H new ATOM 0 HB2 CYS A 39 14.332 -5.862 -8.280 1.00 0.00 H new ATOM 0 HB3 CYS A 39 14.543 -5.962 -6.543 1.00 0.00 H new ATOM 511 N ARG A 40 15.333 -3.783 -5.168 1.00 0.00 N ATOM 512 CA ARG A 40 16.478 -3.491 -4.314 1.00 0.00 C ATOM 513 C ARG A 40 17.685 -4.334 -4.717 1.00 0.00 C ATOM 514 O ARG A 40 17.716 -5.543 -4.482 1.00 0.00 O ATOM 515 CB ARG A 40 16.127 -3.751 -2.848 1.00 0.00 C ATOM 516 CG ARG A 40 14.919 -2.967 -2.363 1.00 0.00 C ATOM 517 CD ARG A 40 15.273 -1.515 -2.082 1.00 0.00 C ATOM 518 NE ARG A 40 16.167 -1.382 -0.935 1.00 0.00 N ATOM 519 CZ ARG A 40 17.486 -1.260 -1.041 1.00 0.00 C ATOM 520 NH1 ARG A 40 18.060 -1.256 -2.236 1.00 0.00 N ATOM 521 NH2 ARG A 40 18.232 -1.143 0.049 1.00 0.00 N ATOM 0 H ARG A 40 14.502 -4.095 -4.666 1.00 0.00 H new ATOM 0 HA ARG A 40 16.734 -2.439 -4.438 1.00 0.00 H new ATOM 0 HB2 ARG A 40 15.937 -4.816 -2.712 1.00 0.00 H new ATOM 0 HB3 ARG A 40 16.987 -3.499 -2.227 1.00 0.00 H new ATOM 0 HG2 ARG A 40 14.130 -3.011 -3.114 1.00 0.00 H new ATOM 0 HG3 ARG A 40 14.524 -3.428 -1.458 1.00 0.00 H new ATOM 0 HD2 ARG A 40 15.746 -1.080 -2.963 1.00 0.00 H new ATOM 0 HD3 ARG A 40 14.360 -0.948 -1.898 1.00 0.00 H new ATOM 0 HE ARG A 40 15.756 -1.383 -0.001 1.00 0.00 H new ATOM 0 HH11 ARG A 40 17.489 -1.347 -3.076 1.00 0.00 H new ATOM 0 HH12 ARG A 40 19.073 -1.162 -2.315 1.00 0.00 H new ATOM 0 HH21 ARG A 40 17.793 -1.147 0.970 1.00 0.00 H new ATOM 0 HH22 ARG A 40 19.244 -1.049 -0.033 1.00 0.00 H new ATOM 535 N ILE A 41 18.675 -3.688 -5.323 1.00 0.00 N ATOM 536 CA ILE A 41 19.883 -4.378 -5.757 1.00 0.00 C ATOM 537 C ILE A 41 20.961 -4.330 -4.680 1.00 0.00 C ATOM 538 O ILE A 41 21.515 -5.359 -4.295 1.00 0.00 O ATOM 539 CB ILE A 41 20.444 -3.769 -7.056 1.00 0.00 C ATOM 540 CG1 ILE A 41 19.409 -3.864 -8.178 1.00 0.00 C ATOM 541 CG2 ILE A 41 21.734 -4.470 -7.456 1.00 0.00 C ATOM 542 CD1 ILE A 41 19.903 -3.327 -9.503 1.00 0.00 C ATOM 0 H ILE A 41 18.664 -2.688 -5.525 1.00 0.00 H new ATOM 0 HA ILE A 41 19.604 -5.415 -5.942 1.00 0.00 H new ATOM 0 HB ILE A 41 20.665 -2.716 -6.880 1.00 0.00 H new ATOM 0 HG12 ILE A 41 19.116 -4.906 -8.304 1.00 0.00 H new ATOM 0 HG13 ILE A 41 18.514 -3.315 -7.884 1.00 0.00 H new ATOM 0 HG21 ILE A 41 22.118 -4.028 -8.376 1.00 0.00 H new ATOM 0 HG22 ILE A 41 22.472 -4.355 -6.662 1.00 0.00 H new ATOM 0 HG23 ILE A 41 21.537 -5.530 -7.617 1.00 0.00 H new ATOM 0 HD11 ILE A 41 19.117 -3.426 -10.252 1.00 0.00 H new ATOM 0 HD12 ILE A 41 20.169 -2.276 -9.393 1.00 0.00 H new ATOM 0 HD13 ILE A 41 20.780 -3.891 -9.820 1.00 0.00 H new ATOM 554 N GLY A 42 21.252 -3.127 -4.195 1.00 0.00 N ATOM 555 CA GLY A 42 22.262 -2.967 -3.164 1.00 0.00 C ATOM 556 C GLY A 42 22.327 -1.549 -2.632 1.00 0.00 C ATOM 557 O GLY A 42 22.698 -0.624 -3.355 1.00 0.00 O ATOM 0 H GLY A 42 20.807 -2.260 -4.497 1.00 0.00 H new ATOM 0 HA2 GLY A 42 22.050 -3.651 -2.342 1.00 0.00 H new ATOM 0 HA3 GLY A 42 23.236 -3.246 -3.567 1.00 0.00 H new