USER MOD reduce.3.24.130724 H: found=0, std=0, add=208, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 205 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 8 CYS SG : rot 107:sc= -1.82! USER MOD Set 1.2: A 11 CYS SG : rot -57:sc= -0.445 USER MOD Set 1.3: A 27 CYS SG : rot 149:sc= 0.305 USER MOD Set 1.4: A 30 CYS SG : rot -44:sc= -0.532 USER MOD Single : A 13 SER OG : rot 33:sc= 0 USER MOD Single : A 18 TYR OH : rot 180:sc= -0.0504 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 111 N VAL A 7 0.326 -8.376 -5.442 1.00 0.00 N ATOM 112 CA VAL A 7 1.622 -8.927 -5.806 1.00 0.00 C ATOM 113 C VAL A 7 2.656 -7.825 -5.999 1.00 0.00 C ATOM 114 O VAL A 7 2.435 -6.669 -5.646 1.00 0.00 O ATOM 115 CB VAL A 7 1.496 -9.881 -7.008 1.00 0.00 C ATOM 116 CG1 VAL A 7 0.425 -10.946 -6.801 1.00 0.00 C ATOM 117 CG2 VAL A 7 1.268 -9.132 -8.311 1.00 0.00 C ATOM 0 HA VAL A 7 1.992 -9.534 -4.980 1.00 0.00 H new ATOM 0 HB VAL A 7 2.454 -10.395 -7.082 1.00 0.00 H new ATOM 0 HG11 VAL A 7 0.379 -11.591 -7.679 1.00 0.00 H new ATOM 0 HG12 VAL A 7 0.671 -11.544 -5.924 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -0.542 -10.465 -6.653 1.00 0.00 H new ATOM 0 HG21 VAL A 7 1.185 -9.845 -9.131 1.00 0.00 H new ATOM 0 HG22 VAL A 7 0.348 -8.551 -8.241 1.00 0.00 H new ATOM 0 HG23 VAL A 7 2.107 -8.461 -8.497 1.00 0.00 H new ATOM 127 N CYS A 8 3.765 -8.204 -6.634 1.00 0.00 N ATOM 128 CA CYS A 8 4.836 -7.269 -6.929 1.00 0.00 C ATOM 129 C CYS A 8 5.039 -7.183 -8.465 1.00 0.00 C ATOM 130 O CYS A 8 5.849 -7.937 -9.035 1.00 0.00 O ATOM 131 CB CYS A 8 6.135 -7.667 -6.246 1.00 0.00 C ATOM 132 SG CYS A 8 7.409 -6.380 -6.239 1.00 0.00 S ATOM 0 H CYS A 8 3.940 -9.157 -6.953 1.00 0.00 H new ATOM 0 HA CYS A 8 4.551 -6.291 -6.541 1.00 0.00 H new ATOM 0 HB2 CYS A 8 5.917 -7.949 -5.216 1.00 0.00 H new ATOM 0 HB3 CYS A 8 6.534 -8.552 -6.741 1.00 0.00 H new ATOM 0 HG CYS A 8 7.521 -5.887 -5.041 1.00 0.00 H new ATOM 137 N PRO A 9 4.654 -5.999 -9.000 1.00 0.00 N ATOM 138 CA PRO A 9 4.965 -5.615 -10.399 1.00 0.00 C ATOM 139 C PRO A 9 6.455 -5.445 -10.675 1.00 0.00 C ATOM 140 O PRO A 9 6.879 -5.371 -11.827 1.00 0.00 O ATOM 141 CB PRO A 9 4.159 -4.355 -10.690 1.00 0.00 C ATOM 142 CG PRO A 9 3.166 -4.160 -9.581 1.00 0.00 C ATOM 143 CD PRO A 9 3.639 -5.052 -8.444 1.00 0.00 C ATOM 0 HA PRO A 9 4.682 -6.421 -11.076 1.00 0.00 H new ATOM 0 HB2 PRO A 9 4.820 -3.491 -10.764 1.00 0.00 H new ATOM 0 HB3 PRO A 9 3.645 -4.446 -11.647 1.00 0.00 H new ATOM 0 HG2 PRO A 9 3.127 -3.116 -9.269 1.00 0.00 H new ATOM 0 HG3 PRO A 9 2.161 -4.435 -9.902 1.00 0.00 H new ATOM 0 HD2 PRO A 9 4.073 -4.453 -7.643 1.00 0.00 H new ATOM 0 HD3 PRO A 9 2.801 -5.600 -8.014 1.00 0.00 H new ATOM 151 N ALA A 10 7.246 -5.569 -9.613 1.00 0.00 N ATOM 152 CA ALA A 10 8.687 -5.390 -9.708 1.00 0.00 C ATOM 153 C ALA A 10 9.380 -6.734 -9.909 1.00 0.00 C ATOM 154 O ALA A 10 9.942 -7.003 -10.969 1.00 0.00 O ATOM 155 CB ALA A 10 9.221 -4.671 -8.475 1.00 0.00 C ATOM 0 H ALA A 10 6.910 -5.793 -8.676 1.00 0.00 H new ATOM 0 HA ALA A 10 8.904 -4.768 -10.576 1.00 0.00 H new ATOM 0 HB1 ALA A 10 10.300 -4.547 -8.565 1.00 0.00 H new ATOM 0 HB2 ALA A 10 8.749 -3.692 -8.392 1.00 0.00 H new ATOM 0 HB3 ALA A 10 8.997 -5.259 -7.585 1.00 0.00 H new ATOM 161 N CYS A 11 9.326 -7.574 -8.878 1.00 0.00 N ATOM 162 CA CYS A 11 10.194 -8.743 -8.807 1.00 0.00 C ATOM 163 C CYS A 11 9.485 -10.001 -9.286 1.00 0.00 C ATOM 164 O CYS A 11 10.075 -11.085 -9.315 1.00 0.00 O ATOM 165 CB CYS A 11 10.843 -8.889 -7.444 1.00 0.00 C ATOM 166 SG CYS A 11 9.747 -9.240 -6.056 1.00 0.00 S ATOM 0 H CYS A 11 8.693 -7.467 -8.085 1.00 0.00 H new ATOM 0 HA CYS A 11 11.018 -8.585 -9.503 1.00 0.00 H new ATOM 0 HB2 CYS A 11 11.582 -9.688 -7.503 1.00 0.00 H new ATOM 0 HB3 CYS A 11 11.385 -7.969 -7.225 1.00 0.00 H new ATOM 0 HG CYS A 11 8.843 -8.310 -5.971 1.00 0.00 H new ATOM 171 N GLU A 12 8.173 -9.894 -9.462 1.00 0.00 N ATOM 172 CA GLU A 12 7.302 -11.053 -9.605 1.00 0.00 C ATOM 173 C GLU A 12 7.392 -11.941 -8.363 1.00 0.00 C ATOM 174 O GLU A 12 7.475 -13.167 -8.466 1.00 0.00 O ATOM 175 CB GLU A 12 7.685 -11.786 -10.880 1.00 0.00 C ATOM 176 CG GLU A 12 7.277 -11.123 -12.170 1.00 0.00 C ATOM 177 CD GLU A 12 7.622 -11.825 -13.454 1.00 0.00 C ATOM 178 OE1 GLU A 12 7.329 -12.983 -13.694 1.00 0.00 O ATOM 179 OE2 GLU A 12 8.381 -11.141 -14.172 1.00 0.00 O ATOM 0 H GLU A 12 7.684 -9.000 -9.510 1.00 0.00 H new ATOM 0 HA GLU A 12 6.259 -10.746 -9.687 1.00 0.00 H new ATOM 0 HB2 GLU A 12 8.767 -11.918 -10.889 1.00 0.00 H new ATOM 0 HB3 GLU A 12 7.242 -12.782 -10.850 1.00 0.00 H new ATOM 0 HG2 GLU A 12 6.197 -10.978 -12.146 1.00 0.00 H new ATOM 0 HG3 GLU A 12 7.731 -10.132 -12.197 1.00 0.00 H new ATOM 186 N SER A 13 7.086 -11.341 -7.212 1.00 0.00 N ATOM 187 CA SER A 13 6.677 -12.085 -6.029 1.00 0.00 C ATOM 188 C SER A 13 5.554 -11.346 -5.300 1.00 0.00 C ATOM 189 O SER A 13 5.179 -10.241 -5.700 1.00 0.00 O ATOM 190 CB SER A 13 7.848 -12.362 -5.098 1.00 0.00 C ATOM 191 OG SER A 13 8.375 -13.662 -5.303 1.00 0.00 O ATOM 0 H SER A 13 7.116 -10.330 -7.078 1.00 0.00 H new ATOM 0 HA SER A 13 6.300 -13.053 -6.358 1.00 0.00 H new ATOM 0 HB2 SER A 13 8.630 -11.621 -5.263 1.00 0.00 H new ATOM 0 HB3 SER A 13 7.524 -12.258 -4.062 1.00 0.00 H new ATOM 0 HG SER A 13 8.278 -13.909 -6.246 1.00 0.00 H new ATOM 197 N ALA A 14 4.841 -12.092 -4.461 1.00 0.00 N ATOM 198 CA ALA A 14 3.568 -11.643 -3.913 1.00 0.00 C ATOM 199 C ALA A 14 3.707 -11.176 -2.465 1.00 0.00 C ATOM 200 O ALA A 14 2.731 -10.732 -1.855 1.00 0.00 O ATOM 201 CB ALA A 14 2.537 -12.763 -4.013 1.00 0.00 C ATOM 0 H ALA A 14 5.128 -13.018 -4.144 1.00 0.00 H new ATOM 0 HA ALA A 14 3.233 -10.788 -4.500 1.00 0.00 H new ATOM 0 HB1 ALA A 14 1.587 -12.421 -3.602 1.00 0.00 H new ATOM 0 HB2 ALA A 14 2.401 -13.040 -5.058 1.00 0.00 H new ATOM 0 HB3 ALA A 14 2.885 -13.629 -3.451 1.00 0.00 H new ATOM 207 N GLU A 15 4.864 -11.460 -1.884 1.00 0.00 N ATOM 208 CA GLU A 15 5.070 -11.309 -0.450 1.00 0.00 C ATOM 209 C GLU A 15 5.232 -9.832 -0.094 1.00 0.00 C ATOM 210 O GLU A 15 6.324 -9.277 -0.193 1.00 0.00 O ATOM 211 CB GLU A 15 6.303 -12.117 -0.065 1.00 0.00 C ATOM 212 CG GLU A 15 6.360 -13.523 -0.601 1.00 0.00 C ATOM 213 CD GLU A 15 5.545 -14.571 0.104 1.00 0.00 C ATOM 214 OE1 GLU A 15 5.671 -14.848 1.284 1.00 0.00 O ATOM 215 OE2 GLU A 15 4.600 -14.982 -0.603 1.00 0.00 O ATOM 0 H GLU A 15 5.682 -11.800 -2.390 1.00 0.00 H new ATOM 0 HA GLU A 15 4.208 -11.679 0.105 1.00 0.00 H new ATOM 0 HB2 GLU A 15 7.187 -11.581 -0.410 1.00 0.00 H new ATOM 0 HB3 GLU A 15 6.360 -12.161 1.023 1.00 0.00 H new ATOM 0 HG2 GLU A 15 6.045 -13.498 -1.644 1.00 0.00 H new ATOM 0 HG3 GLU A 15 7.402 -13.844 -0.591 1.00 0.00 H new ATOM 222 N LEU A 16 4.188 -9.283 0.523 1.00 0.00 N ATOM 223 CA LEU A 16 4.152 -7.860 0.831 1.00 0.00 C ATOM 224 C LEU A 16 3.778 -7.643 2.294 1.00 0.00 C ATOM 225 O LEU A 16 3.545 -8.599 3.033 1.00 0.00 O ATOM 226 CB LEU A 16 3.192 -7.186 -0.161 1.00 0.00 C ATOM 227 CG LEU A 16 3.224 -7.684 -1.596 1.00 0.00 C ATOM 228 CD1 LEU A 16 2.289 -6.870 -2.479 1.00 0.00 C ATOM 229 CD2 LEU A 16 4.655 -7.584 -2.114 1.00 0.00 C ATOM 0 H LEU A 16 3.360 -9.801 0.817 1.00 0.00 H new ATOM 0 HA LEU A 16 5.133 -7.400 0.713 1.00 0.00 H new ATOM 0 HB2 LEU A 16 2.176 -7.304 0.216 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.407 -6.117 -0.168 1.00 0.00 H new ATOM 0 HG LEU A 16 2.886 -8.720 -1.624 1.00 0.00 H new ATOM 0 HD11 LEU A 16 2.332 -7.248 -3.500 1.00 0.00 H new ATOM 0 HD12 LEU A 16 1.269 -6.954 -2.104 1.00 0.00 H new ATOM 0 HD13 LEU A 16 2.595 -5.824 -2.466 1.00 0.00 H new ATOM 0 HD21 LEU A 16 4.695 -7.938 -3.144 1.00 0.00 H new ATOM 0 HD22 LEU A 16 4.985 -6.546 -2.074 1.00 0.00 H new ATOM 0 HD23 LEU A 16 5.310 -8.196 -1.494 1.00 0.00 H new ATOM 241 N ILE A 17 3.884 -6.391 2.729 1.00 0.00 N ATOM 242 CA ILE A 17 3.788 -6.054 4.142 1.00 0.00 C ATOM 243 C ILE A 17 3.451 -4.576 4.313 1.00 0.00 C ATOM 244 O ILE A 17 3.949 -3.726 3.577 1.00 0.00 O ATOM 245 CB ILE A 17 5.123 -6.439 4.886 1.00 0.00 C ATOM 246 CG1 ILE A 17 6.330 -5.909 4.068 1.00 0.00 C ATOM 247 CG2 ILE A 17 5.231 -7.951 5.173 1.00 0.00 C ATOM 248 CD1 ILE A 17 7.713 -6.255 4.670 1.00 0.00 C ATOM 0 H ILE A 17 4.037 -5.590 2.117 1.00 0.00 H new ATOM 0 HA ILE A 17 2.980 -6.630 4.593 1.00 0.00 H new ATOM 0 HB ILE A 17 5.122 -5.964 5.867 1.00 0.00 H new ATOM 0 HG12 ILE A 17 6.275 -6.315 3.058 1.00 0.00 H new ATOM 0 HG13 ILE A 17 6.246 -4.826 3.981 1.00 0.00 H new ATOM 0 HG21 ILE A 17 6.170 -8.158 5.686 1.00 0.00 H new ATOM 0 HG22 ILE A 17 4.397 -8.262 5.802 1.00 0.00 H new ATOM 0 HG23 ILE A 17 5.202 -8.503 4.233 1.00 0.00 H new ATOM 0 HD11 ILE A 17 8.499 -5.846 4.035 1.00 0.00 H new ATOM 0 HD12 ILE A 17 7.793 -5.825 5.668 1.00 0.00 H new ATOM 0 HD13 ILE A 17 7.822 -7.338 4.731 1.00 0.00 H new ATOM 260 N TYR A 18 2.511 -4.306 5.212 1.00 0.00 N ATOM 261 CA TYR A 18 1.918 -2.981 5.333 1.00 0.00 C ATOM 262 C TYR A 18 2.573 -2.209 6.476 1.00 0.00 C ATOM 263 O TYR A 18 3.165 -2.803 7.376 1.00 0.00 O ATOM 264 CB TYR A 18 0.391 -3.073 5.535 1.00 0.00 C ATOM 265 CG TYR A 18 -0.294 -1.739 5.728 1.00 0.00 C ATOM 266 CD1 TYR A 18 -0.093 -0.682 4.837 1.00 0.00 C ATOM 267 CD2 TYR A 18 -1.219 -1.564 6.756 1.00 0.00 C ATOM 268 CE1 TYR A 18 -0.738 0.541 5.010 1.00 0.00 C ATOM 269 CE2 TYR A 18 -1.895 -0.359 6.926 1.00 0.00 C ATOM 270 CZ TYR A 18 -1.643 0.694 6.058 1.00 0.00 C ATOM 271 OH TYR A 18 -2.278 1.883 6.293 1.00 0.00 O ATOM 0 H TYR A 18 2.142 -4.992 5.871 1.00 0.00 H new ATOM 0 HA TYR A 18 2.097 -2.440 4.404 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -0.048 -3.572 4.671 1.00 0.00 H new ATOM 0 HB3 TYR A 18 0.189 -3.701 6.403 1.00 0.00 H new ATOM 0 HD1 TYR A 18 0.575 -0.815 3.999 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -1.415 -2.381 7.435 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -0.538 1.363 4.338 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -2.610 -0.245 7.727 1.00 0.00 H new ATOM 0 HH TYR A 18 -2.871 1.790 7.068 1.00 0.00 H new ATOM 281 N ASP A 19 2.616 -0.889 6.323 1.00 0.00 N ATOM 282 CA ASP A 19 3.431 -0.038 7.174 1.00 0.00 C ATOM 283 C ASP A 19 2.565 1.095 7.759 1.00 0.00 C ATOM 284 O ASP A 19 2.440 2.183 7.178 1.00 0.00 O ATOM 285 CB ASP A 19 4.682 0.458 6.458 1.00 0.00 C ATOM 286 CG ASP A 19 5.708 1.073 7.392 1.00 0.00 C ATOM 287 OD1 ASP A 19 6.079 0.363 8.351 1.00 0.00 O ATOM 288 OD2 ASP A 19 6.139 2.219 7.195 1.00 0.00 O ATOM 0 H ASP A 19 2.089 -0.385 5.610 1.00 0.00 H new ATOM 0 HA ASP A 19 3.805 -0.627 8.012 1.00 0.00 H new ATOM 0 HB2 ASP A 19 5.140 -0.375 5.925 1.00 0.00 H new ATOM 0 HB3 ASP A 19 4.394 1.196 5.710 1.00 0.00 H new ATOM 293 N PRO A 20 2.072 0.863 8.994 1.00 0.00 N ATOM 294 CA PRO A 20 1.092 1.776 9.638 1.00 0.00 C ATOM 295 C PRO A 20 1.636 3.182 9.880 1.00 0.00 C ATOM 296 O PRO A 20 0.909 4.066 10.333 1.00 0.00 O ATOM 297 CB PRO A 20 0.634 1.091 10.919 1.00 0.00 C ATOM 298 CG PRO A 20 1.473 -0.136 11.131 1.00 0.00 C ATOM 299 CD PRO A 20 2.180 -0.385 9.805 1.00 0.00 C ATOM 0 HA PRO A 20 0.248 1.945 8.970 1.00 0.00 H new ATOM 0 HB2 PRO A 20 0.733 1.769 11.767 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -0.420 0.821 10.848 1.00 0.00 H new ATOM 0 HG2 PRO A 20 2.192 0.016 11.936 1.00 0.00 H new ATOM 0 HG3 PRO A 20 0.855 -0.989 11.412 1.00 0.00 H new ATOM 0 HD2 PRO A 20 3.226 -0.644 9.971 1.00 0.00 H new ATOM 0 HD3 PRO A 20 1.724 -1.224 9.279 1.00 0.00 H new ATOM 307 N GLU A 21 2.964 3.279 9.849 1.00 0.00 N ATOM 308 CA GLU A 21 3.644 4.543 10.101 1.00 0.00 C ATOM 309 C GLU A 21 3.422 5.500 8.928 1.00 0.00 C ATOM 310 O GLU A 21 3.407 6.716 9.110 1.00 0.00 O ATOM 311 CB GLU A 21 5.123 4.246 10.308 1.00 0.00 C ATOM 312 CG GLU A 21 5.547 3.986 11.730 1.00 0.00 C ATOM 313 CD GLU A 21 6.622 4.863 12.309 1.00 0.00 C ATOM 314 OE1 GLU A 21 6.880 5.982 11.901 1.00 0.00 O ATOM 315 OE2 GLU A 21 7.337 4.245 13.129 1.00 0.00 O ATOM 0 H GLU A 21 3.588 2.497 9.652 1.00 0.00 H new ATOM 0 HA GLU A 21 3.245 5.028 10.992 1.00 0.00 H new ATOM 0 HB2 GLU A 21 5.388 3.377 9.705 1.00 0.00 H new ATOM 0 HB3 GLU A 21 5.700 5.087 9.925 1.00 0.00 H new ATOM 0 HG2 GLU A 21 4.665 4.073 12.364 1.00 0.00 H new ATOM 0 HG3 GLU A 21 5.886 2.952 11.795 1.00 0.00 H new ATOM 322 N ARG A 22 3.538 4.945 7.726 1.00 0.00 N ATOM 323 CA ARG A 22 3.484 5.732 6.504 1.00 0.00 C ATOM 324 C ARG A 22 2.172 5.483 5.766 1.00 0.00 C ATOM 325 O ARG A 22 1.838 6.196 4.820 1.00 0.00 O ATOM 326 CB ARG A 22 4.666 5.423 5.575 1.00 0.00 C ATOM 327 CG ARG A 22 5.928 6.221 5.869 1.00 0.00 C ATOM 328 CD ARG A 22 6.459 5.929 7.231 1.00 0.00 C ATOM 329 NE ARG A 22 7.644 5.085 7.188 1.00 0.00 N ATOM 330 CZ ARG A 22 8.822 5.500 6.720 1.00 0.00 C ATOM 331 NH1 ARG A 22 8.945 6.655 6.072 1.00 0.00 N ATOM 332 NH2 ARG A 22 9.891 4.714 6.855 1.00 0.00 N ATOM 0 H ARG A 22 3.671 3.945 7.574 1.00 0.00 H new ATOM 0 HA ARG A 22 3.545 6.781 6.792 1.00 0.00 H new ATOM 0 HB2 ARG A 22 4.899 4.361 5.646 1.00 0.00 H new ATOM 0 HB3 ARG A 22 4.362 5.615 4.546 1.00 0.00 H new ATOM 0 HG2 ARG A 22 6.688 5.987 5.124 1.00 0.00 H new ATOM 0 HG3 ARG A 22 5.714 7.286 5.782 1.00 0.00 H new ATOM 0 HD2 ARG A 22 6.700 6.866 7.734 1.00 0.00 H new ATOM 0 HD3 ARG A 22 5.686 5.438 7.823 1.00 0.00 H new ATOM 0 HE ARG A 22 7.570 4.128 7.533 1.00 0.00 H new ATOM 0 HH11 ARG A 22 8.127 7.246 5.923 1.00 0.00 H new ATOM 0 HH12 ARG A 22 9.857 6.950 5.724 1.00 0.00 H new ATOM 0 HH21 ARG A 22 9.802 3.806 7.312 1.00 0.00 H new ATOM 0 HH22 ARG A 22 10.797 5.020 6.501 1.00 0.00 H new ATOM 346 N GLY A 23 1.532 4.368 6.102 1.00 0.00 N ATOM 347 CA GLY A 23 0.414 3.854 5.321 1.00 0.00 C ATOM 348 C GLY A 23 0.915 3.207 4.035 1.00 0.00 C ATOM 349 O GLY A 23 0.381 3.447 2.955 1.00 0.00 O ATOM 0 H GLY A 23 1.771 3.800 6.915 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -0.143 3.125 5.909 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -0.275 4.665 5.083 1.00 0.00 H new ATOM 353 N GLU A 24 1.967 2.406 4.170 1.00 0.00 N ATOM 354 CA GLU A 24 2.709 1.915 3.013 1.00 0.00 C ATOM 355 C GLU A 24 2.668 0.385 2.979 1.00 0.00 C ATOM 356 O GLU A 24 3.272 -0.268 3.833 1.00 0.00 O ATOM 357 CB GLU A 24 4.137 2.433 3.121 1.00 0.00 C ATOM 358 CG GLU A 24 5.060 2.050 1.995 1.00 0.00 C ATOM 359 CD GLU A 24 6.499 2.472 2.098 1.00 0.00 C ATOM 360 OE1 GLU A 24 7.173 1.675 2.783 1.00 0.00 O ATOM 361 OE2 GLU A 24 6.923 3.541 1.695 1.00 0.00 O ATOM 0 H GLU A 24 2.325 2.083 5.069 1.00 0.00 H new ATOM 0 HA GLU A 24 2.264 2.272 2.084 1.00 0.00 H new ATOM 0 HB2 GLU A 24 4.105 3.521 3.185 1.00 0.00 H new ATOM 0 HB3 GLU A 24 4.565 2.071 4.056 1.00 0.00 H new ATOM 0 HG2 GLU A 24 5.035 0.965 1.895 1.00 0.00 H new ATOM 0 HG3 GLU A 24 4.654 2.465 1.072 1.00 0.00 H new ATOM 368 N ILE A 25 2.201 -0.142 1.853 1.00 0.00 N ATOM 369 CA ILE A 25 2.344 -1.561 1.548 1.00 0.00 C ATOM 370 C ILE A 25 3.603 -1.788 0.710 1.00 0.00 C ATOM 371 O ILE A 25 3.916 -0.975 -0.164 1.00 0.00 O ATOM 372 CB ILE A 25 1.060 -2.109 0.823 1.00 0.00 C ATOM 373 CG1 ILE A 25 -0.209 -1.510 1.485 1.00 0.00 C ATOM 374 CG2 ILE A 25 1.015 -3.653 0.779 1.00 0.00 C ATOM 375 CD1 ILE A 25 -0.590 -0.100 0.970 1.00 0.00 C ATOM 0 H ILE A 25 1.718 0.395 1.133 1.00 0.00 H new ATOM 0 HA ILE A 25 2.450 -2.116 2.480 1.00 0.00 H new ATOM 0 HB ILE A 25 1.097 -1.788 -0.218 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -1.047 -2.185 1.314 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -0.054 -1.461 2.563 1.00 0.00 H new ATOM 0 HG21 ILE A 25 0.108 -3.976 0.268 1.00 0.00 H new ATOM 0 HG22 ILE A 25 1.887 -4.027 0.243 1.00 0.00 H new ATOM 0 HG23 ILE A 25 1.018 -4.046 1.796 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -1.487 0.245 1.484 1.00 0.00 H new ATOM 0 HD12 ILE A 25 0.229 0.592 1.166 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -0.780 -0.143 -0.102 1.00 0.00 H new ATOM 387 N VAL A 26 4.430 -2.719 1.173 1.00 0.00 N ATOM 388 CA VAL A 26 5.769 -2.896 0.626 1.00 0.00 C ATOM 389 C VAL A 26 5.999 -4.362 0.260 1.00 0.00 C ATOM 390 O VAL A 26 5.293 -5.245 0.748 1.00 0.00 O ATOM 391 CB VAL A 26 6.833 -2.339 1.592 1.00 0.00 C ATOM 392 CG1 VAL A 26 8.200 -2.188 0.931 1.00 0.00 C ATOM 393 CG2 VAL A 26 6.394 -1.029 2.226 1.00 0.00 C ATOM 0 H VAL A 26 4.195 -3.364 1.928 1.00 0.00 H new ATOM 0 HA VAL A 26 5.863 -2.321 -0.295 1.00 0.00 H new ATOM 0 HB VAL A 26 6.936 -3.079 2.386 1.00 0.00 H new ATOM 0 HG11 VAL A 26 8.912 -1.792 1.655 1.00 0.00 H new ATOM 0 HG12 VAL A 26 8.543 -3.161 0.579 1.00 0.00 H new ATOM 0 HG13 VAL A 26 8.122 -1.503 0.087 1.00 0.00 H new ATOM 0 HG21 VAL A 26 7.173 -0.672 2.899 1.00 0.00 H new ATOM 0 HG22 VAL A 26 6.220 -0.288 1.446 1.00 0.00 H new ATOM 0 HG23 VAL A 26 5.473 -1.187 2.788 1.00 0.00 H new ATOM 403 N CYS A 27 7.198 -4.609 -0.273 1.00 0.00 N ATOM 404 CA CYS A 27 7.573 -5.962 -0.687 1.00 0.00 C ATOM 405 C CYS A 27 8.620 -6.521 0.277 1.00 0.00 C ATOM 406 O CYS A 27 9.717 -5.972 0.391 1.00 0.00 O ATOM 407 CB CYS A 27 8.055 -5.963 -2.129 1.00 0.00 C ATOM 408 SG CYS A 27 8.304 -7.593 -2.872 1.00 0.00 S ATOM 0 H CYS A 27 7.916 -3.901 -0.426 1.00 0.00 H new ATOM 0 HA CYS A 27 6.701 -6.615 -0.646 1.00 0.00 H new ATOM 0 HB2 CYS A 27 7.333 -5.415 -2.734 1.00 0.00 H new ATOM 0 HB3 CYS A 27 8.995 -5.414 -2.179 1.00 0.00 H new ATOM 0 HG CYS A 27 8.057 -7.531 -4.147 1.00 0.00 H new ATOM 413 N ALA A 28 8.402 -7.779 0.661 1.00 0.00 N ATOM 414 CA ALA A 28 9.330 -8.483 1.534 1.00 0.00 C ATOM 415 C ALA A 28 10.298 -9.327 0.711 1.00 0.00 C ATOM 416 O ALA A 28 10.782 -10.362 1.163 1.00 0.00 O ATOM 417 CB ALA A 28 8.562 -9.346 2.532 1.00 0.00 C ATOM 0 H ALA A 28 7.590 -8.328 0.379 1.00 0.00 H new ATOM 0 HA ALA A 28 9.913 -7.751 2.093 1.00 0.00 H new ATOM 0 HB1 ALA A 28 9.267 -9.868 3.180 1.00 0.00 H new ATOM 0 HB2 ALA A 28 7.913 -8.713 3.137 1.00 0.00 H new ATOM 0 HB3 ALA A 28 7.957 -10.075 1.993 1.00 0.00 H new ATOM 423 N LYS A 29 10.510 -8.906 -0.533 1.00 0.00 N ATOM 424 CA LYS A 29 11.147 -9.751 -1.533 1.00 0.00 C ATOM 425 C LYS A 29 12.134 -8.942 -2.367 1.00 0.00 C ATOM 426 O LYS A 29 13.223 -9.413 -2.692 1.00 0.00 O ATOM 427 CB LYS A 29 10.130 -10.411 -2.463 1.00 0.00 C ATOM 428 CG LYS A 29 10.266 -11.933 -2.549 1.00 0.00 C ATOM 429 CD LYS A 29 9.710 -12.650 -1.333 1.00 0.00 C ATOM 430 CE LYS A 29 9.951 -14.102 -1.306 1.00 0.00 C ATOM 431 NZ LYS A 29 10.537 -14.532 -0.012 1.00 0.00 N ATOM 0 H LYS A 29 10.248 -7.980 -0.871 1.00 0.00 H new ATOM 0 HA LYS A 29 11.674 -10.536 -0.991 1.00 0.00 H new ATOM 0 HB2 LYS A 29 9.125 -10.164 -2.120 1.00 0.00 H new ATOM 0 HB3 LYS A 29 10.238 -9.989 -3.462 1.00 0.00 H new ATOM 0 HG2 LYS A 29 9.749 -12.288 -3.441 1.00 0.00 H new ATOM 0 HG3 LYS A 29 11.318 -12.192 -2.666 1.00 0.00 H new ATOM 0 HD2 LYS A 29 10.146 -12.207 -0.437 1.00 0.00 H new ATOM 0 HD3 LYS A 29 8.635 -12.474 -1.285 1.00 0.00 H new ATOM 0 HE2 LYS A 29 9.013 -14.631 -1.475 1.00 0.00 H new ATOM 0 HE3 LYS A 29 10.623 -14.376 -2.120 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 10.694 -15.560 -0.027 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 11.444 -14.045 0.137 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 9.884 -14.293 0.761 1.00 0.00 H new ATOM 445 N CYS A 30 11.770 -7.689 -2.637 1.00 0.00 N ATOM 446 CA CYS A 30 12.716 -6.715 -3.156 1.00 0.00 C ATOM 447 C CYS A 30 12.806 -5.484 -2.267 1.00 0.00 C ATOM 448 O CYS A 30 13.584 -4.565 -2.545 1.00 0.00 O ATOM 449 CB CYS A 30 12.452 -6.382 -4.615 1.00 0.00 C ATOM 450 SG CYS A 30 10.877 -5.585 -4.985 1.00 0.00 S ATOM 0 H CYS A 30 10.825 -7.329 -2.503 1.00 0.00 H new ATOM 0 HA CYS A 30 13.703 -7.177 -3.132 1.00 0.00 H new ATOM 0 HB2 CYS A 30 13.254 -5.733 -4.968 1.00 0.00 H new ATOM 0 HB3 CYS A 30 12.511 -7.305 -5.192 1.00 0.00 H new ATOM 0 HG CYS A 30 9.925 -6.179 -4.328 1.00 0.00 H new ATOM 455 N GLY A 31 11.812 -5.345 -1.385 1.00 0.00 N ATOM 456 CA GLY A 31 11.778 -4.227 -0.454 1.00 0.00 C ATOM 457 C GLY A 31 10.866 -3.109 -0.955 1.00 0.00 C ATOM 458 O GLY A 31 10.831 -2.025 -0.362 1.00 0.00 O ATOM 0 H GLY A 31 11.027 -5.991 -1.301 1.00 0.00 H new ATOM 0 HA2 GLY A 31 11.430 -4.573 0.519 1.00 0.00 H new ATOM 0 HA3 GLY A 31 12.787 -3.839 -0.312 1.00 0.00 H new ATOM 462 N TYR A 32 10.461 -3.252 -2.218 1.00 0.00 N ATOM 463 CA TYR A 32 9.788 -2.183 -2.940 1.00 0.00 C ATOM 464 C TYR A 32 8.408 -1.925 -2.332 1.00 0.00 C ATOM 465 O TYR A 32 7.605 -2.852 -2.212 1.00 0.00 O ATOM 466 CB TYR A 32 9.676 -2.505 -4.443 1.00 0.00 C ATOM 467 CG TYR A 32 8.914 -1.480 -5.252 1.00 0.00 C ATOM 468 CD1 TYR A 32 9.164 -0.113 -5.116 1.00 0.00 C ATOM 469 CD2 TYR A 32 8.012 -1.887 -6.235 1.00 0.00 C ATOM 470 CE1 TYR A 32 8.507 0.826 -5.909 1.00 0.00 C ATOM 471 CE2 TYR A 32 7.352 -0.964 -7.040 1.00 0.00 C ATOM 472 CZ TYR A 32 7.616 0.390 -6.888 1.00 0.00 C ATOM 473 OH TYR A 32 6.983 1.265 -7.726 1.00 0.00 O ATOM 0 H TYR A 32 10.591 -4.106 -2.761 1.00 0.00 H new ATOM 0 HA TYR A 32 10.387 -1.277 -2.845 1.00 0.00 H new ATOM 0 HB2 TYR A 32 10.680 -2.601 -4.856 1.00 0.00 H new ATOM 0 HB3 TYR A 32 9.190 -3.474 -4.558 1.00 0.00 H new ATOM 0 HD1 TYR A 32 9.881 0.223 -4.382 1.00 0.00 H new ATOM 0 HD2 TYR A 32 7.822 -2.941 -6.374 1.00 0.00 H new ATOM 0 HE1 TYR A 32 8.687 1.881 -5.766 1.00 0.00 H new ATOM 0 HE2 TYR A 32 6.639 -1.299 -7.779 1.00 0.00 H new ATOM 0 HH TYR A 32 6.403 0.768 -8.340 1.00 0.00 H new ATOM 483 N VAL A 33 8.061 -0.643 -2.246 1.00 0.00 N ATOM 484 CA VAL A 33 6.698 -0.233 -1.950 1.00 0.00 C ATOM 485 C VAL A 33 5.745 -0.739 -3.034 1.00 0.00 C ATOM 486 O VAL A 33 6.148 -0.944 -4.178 1.00 0.00 O ATOM 487 CB VAL A 33 6.611 1.289 -1.726 1.00 0.00 C ATOM 488 CG1 VAL A 33 5.184 1.760 -1.460 1.00 0.00 C ATOM 489 CG2 VAL A 33 7.545 1.751 -0.620 1.00 0.00 C ATOM 0 H VAL A 33 8.712 0.131 -2.379 1.00 0.00 H new ATOM 0 HA VAL A 33 6.383 -0.691 -1.013 1.00 0.00 H new ATOM 0 HB VAL A 33 6.936 1.751 -2.658 1.00 0.00 H new ATOM 0 HG11 VAL A 33 5.179 2.839 -1.309 1.00 0.00 H new ATOM 0 HG12 VAL A 33 4.553 1.510 -2.313 1.00 0.00 H new ATOM 0 HG13 VAL A 33 4.799 1.267 -0.567 1.00 0.00 H new ATOM 0 HG21 VAL A 33 7.454 2.830 -0.493 1.00 0.00 H new ATOM 0 HG22 VAL A 33 7.280 1.252 0.312 1.00 0.00 H new ATOM 0 HG23 VAL A 33 8.573 1.503 -0.884 1.00 0.00 H new ATOM 499 N ILE A 34 4.457 -0.622 -2.731 1.00 0.00 N ATOM 500 CA ILE A 34 3.406 -0.997 -3.670 1.00 0.00 C ATOM 501 C ILE A 34 2.518 0.216 -3.952 1.00 0.00 C ATOM 502 O ILE A 34 2.746 0.945 -4.916 1.00 0.00 O ATOM 503 CB ILE A 34 2.589 -2.207 -3.078 1.00 0.00 C ATOM 504 CG1 ILE A 34 3.519 -3.449 -3.001 1.00 0.00 C ATOM 505 CG2 ILE A 34 1.279 -2.501 -3.832 1.00 0.00 C ATOM 506 CD1 ILE A 34 3.804 -4.122 -4.364 1.00 0.00 C ATOM 0 H ILE A 34 4.114 -0.269 -1.838 1.00 0.00 H new ATOM 0 HA ILE A 34 3.836 -1.318 -4.619 1.00 0.00 H new ATOM 0 HB ILE A 34 2.261 -1.934 -2.075 1.00 0.00 H new ATOM 0 HG12 ILE A 34 4.466 -3.150 -2.552 1.00 0.00 H new ATOM 0 HG13 ILE A 34 3.068 -4.184 -2.334 1.00 0.00 H new ATOM 0 HG21 ILE A 34 0.773 -3.346 -3.366 1.00 0.00 H new ATOM 0 HG22 ILE A 34 0.632 -1.625 -3.793 1.00 0.00 H new ATOM 0 HG23 ILE A 34 1.503 -2.740 -4.871 1.00 0.00 H new ATOM 0 HD11 ILE A 34 4.461 -4.979 -4.216 1.00 0.00 H new ATOM 0 HD12 ILE A 34 2.866 -4.456 -4.808 1.00 0.00 H new ATOM 0 HD13 ILE A 34 4.286 -3.406 -5.030 1.00 0.00 H new ATOM 518 N GLU A 35 1.666 0.527 -2.982 1.00 0.00 N ATOM 519 CA GLU A 35 0.932 1.787 -2.976 1.00 0.00 C ATOM 520 C GLU A 35 0.851 2.337 -1.551 1.00 0.00 C ATOM 521 O GLU A 35 1.334 1.708 -0.611 1.00 0.00 O ATOM 522 CB GLU A 35 -0.452 1.526 -3.554 1.00 0.00 C ATOM 523 CG GLU A 35 -0.629 1.867 -5.011 1.00 0.00 C ATOM 524 CD GLU A 35 -1.652 2.911 -5.363 1.00 0.00 C ATOM 525 OE1 GLU A 35 -1.341 4.037 -4.917 1.00 0.00 O ATOM 526 OE2 GLU A 35 -2.732 2.661 -5.869 1.00 0.00 O ATOM 0 H GLU A 35 1.466 -0.079 -2.186 1.00 0.00 H new ATOM 0 HA GLU A 35 1.440 2.536 -3.583 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -0.690 0.471 -3.416 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -1.180 2.095 -2.976 1.00 0.00 H new ATOM 0 HG2 GLU A 35 0.335 2.197 -5.398 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -0.888 0.951 -5.541 1.00 0.00 H new