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 110:sc= -1.93! USER MOD Set 1.2: A 11 CYS SG : rot -50:sc= 0.841 USER MOD Set 1.3: A 13 SER OG : rot -100:sc= 1.01 USER MOD Set 1.4: A 27 CYS SG : rot 143:sc= 1.48 USER MOD Set 1.5: A 30 CYS SG : rot -52:sc= -0.128 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 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 0.477 -8.942 -4.937 1.00 0.00 N ATOM 112 CA VAL A 7 1.654 -9.352 -5.693 1.00 0.00 C ATOM 113 C VAL A 7 2.597 -8.164 -5.889 1.00 0.00 C ATOM 114 O VAL A 7 2.165 -7.012 -5.859 1.00 0.00 O ATOM 115 CB VAL A 7 1.242 -10.033 -7.012 1.00 0.00 C ATOM 116 CG1 VAL A 7 0.289 -11.202 -6.794 1.00 0.00 C ATOM 117 CG2 VAL A 7 0.662 -9.039 -8.005 1.00 0.00 C ATOM 0 HA VAL A 7 2.210 -10.100 -5.128 1.00 0.00 H new ATOM 0 HB VAL A 7 2.158 -10.440 -7.440 1.00 0.00 H new ATOM 0 HG11 VAL A 7 0.031 -11.645 -7.756 1.00 0.00 H new ATOM 0 HG12 VAL A 7 0.771 -11.952 -6.166 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -0.617 -10.846 -6.304 1.00 0.00 H new ATOM 0 HG21 VAL A 7 0.384 -9.560 -8.921 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -0.221 -8.567 -7.574 1.00 0.00 H new ATOM 0 HG23 VAL A 7 1.406 -8.276 -8.233 1.00 0.00 H new ATOM 127 N CYS A 8 3.773 -8.482 -6.430 1.00 0.00 N ATOM 128 CA CYS A 8 4.759 -7.466 -6.774 1.00 0.00 C ATOM 129 C CYS A 8 4.928 -7.428 -8.312 1.00 0.00 C ATOM 130 O CYS A 8 5.631 -8.267 -8.898 1.00 0.00 O ATOM 131 CB CYS A 8 6.088 -7.743 -6.086 1.00 0.00 C ATOM 132 SG CYS A 8 7.309 -6.410 -6.198 1.00 0.00 S ATOM 0 H CYS A 8 4.063 -9.437 -6.638 1.00 0.00 H new ATOM 0 HA CYS A 8 4.411 -6.493 -6.426 1.00 0.00 H new ATOM 0 HB2 CYS A 8 5.897 -7.951 -5.033 1.00 0.00 H new ATOM 0 HB3 CYS A 8 6.520 -8.646 -6.516 1.00 0.00 H new ATOM 0 HG CYS A 8 7.462 -5.863 -5.029 1.00 0.00 H new ATOM 137 N PRO A 9 4.536 -6.270 -8.887 1.00 0.00 N ATOM 138 CA PRO A 9 4.820 -5.946 -10.307 1.00 0.00 C ATOM 139 C PRO A 9 6.309 -5.846 -10.628 1.00 0.00 C ATOM 140 O PRO A 9 6.694 -5.722 -11.790 1.00 0.00 O ATOM 141 CB PRO A 9 4.060 -4.662 -10.616 1.00 0.00 C ATOM 142 CG PRO A 9 3.102 -4.395 -9.491 1.00 0.00 C ATOM 143 CD PRO A 9 3.563 -5.276 -8.340 1.00 0.00 C ATOM 0 HA PRO A 9 4.483 -6.760 -10.949 1.00 0.00 H new ATOM 0 HB2 PRO A 9 4.754 -3.829 -10.729 1.00 0.00 H new ATOM 0 HB3 PRO A 9 3.521 -4.758 -11.558 1.00 0.00 H new ATOM 0 HG2 PRO A 9 3.114 -3.343 -9.208 1.00 0.00 H new ATOM 0 HG3 PRO A 9 2.079 -4.635 -9.782 1.00 0.00 H new ATOM 0 HD2 PRO A 9 4.030 -4.673 -7.561 1.00 0.00 H new ATOM 0 HD3 PRO A 9 2.713 -5.784 -7.884 1.00 0.00 H new ATOM 151 N ALA A 10 7.098 -5.637 -9.576 1.00 0.00 N ATOM 152 CA ALA A 10 8.544 -5.537 -9.714 1.00 0.00 C ATOM 153 C ALA A 10 9.158 -6.918 -9.909 1.00 0.00 C ATOM 154 O ALA A 10 9.545 -7.287 -11.016 1.00 0.00 O ATOM 155 CB ALA A 10 9.146 -4.828 -8.505 1.00 0.00 C ATOM 0 H ALA A 10 6.758 -5.534 -8.620 1.00 0.00 H new ATOM 0 HA ALA A 10 8.772 -4.943 -10.599 1.00 0.00 H new ATOM 0 HB1 ALA A 10 10.227 -4.761 -8.624 1.00 0.00 H new ATOM 0 HB2 ALA A 10 8.727 -3.825 -8.426 1.00 0.00 H new ATOM 0 HB3 ALA A 10 8.914 -5.391 -7.601 1.00 0.00 H new ATOM 161 N CYS A 11 9.142 -7.714 -8.842 1.00 0.00 N ATOM 162 CA CYS A 11 9.871 -8.971 -8.821 1.00 0.00 C ATOM 163 C CYS A 11 8.986 -10.152 -9.207 1.00 0.00 C ATOM 164 O CYS A 11 9.401 -11.309 -8.986 1.00 0.00 O ATOM 165 CB CYS A 11 10.602 -9.186 -7.504 1.00 0.00 C ATOM 166 SG CYS A 11 9.573 -9.333 -6.031 1.00 0.00 S ATOM 0 H CYS A 11 8.631 -7.507 -7.984 1.00 0.00 H new ATOM 0 HA CYS A 11 10.642 -8.906 -9.588 1.00 0.00 H new ATOM 0 HB2 CYS A 11 11.205 -10.090 -7.591 1.00 0.00 H new ATOM 0 HB3 CYS A 11 11.293 -8.356 -7.357 1.00 0.00 H new ATOM 0 HG CYS A 11 8.732 -8.343 -5.989 1.00 0.00 H new ATOM 171 N GLU A 12 7.689 -9.888 -9.297 1.00 0.00 N ATOM 172 CA GLU A 12 6.672 -10.919 -9.414 1.00 0.00 C ATOM 173 C GLU A 12 6.759 -11.909 -8.252 1.00 0.00 C ATOM 174 O GLU A 12 6.498 -13.100 -8.429 1.00 0.00 O ATOM 175 CB GLU A 12 6.796 -11.590 -10.766 1.00 0.00 C ATOM 176 CG GLU A 12 7.883 -12.615 -10.936 1.00 0.00 C ATOM 177 CD GLU A 12 7.728 -13.622 -12.043 1.00 0.00 C ATOM 178 OE1 GLU A 12 7.128 -13.401 -13.081 1.00 0.00 O ATOM 179 OE2 GLU A 12 8.453 -14.625 -11.865 1.00 0.00 O ATOM 0 H GLU A 12 7.312 -8.940 -9.291 1.00 0.00 H new ATOM 0 HA GLU A 12 5.681 -10.469 -9.352 1.00 0.00 H new ATOM 0 HB2 GLU A 12 5.844 -12.069 -10.992 1.00 0.00 H new ATOM 0 HB3 GLU A 12 6.947 -10.812 -11.515 1.00 0.00 H new ATOM 0 HG2 GLU A 12 8.822 -12.085 -11.094 1.00 0.00 H new ATOM 0 HG3 GLU A 12 7.979 -13.161 -9.997 1.00 0.00 H new ATOM 186 N SER A 13 6.835 -11.354 -7.045 1.00 0.00 N ATOM 187 CA SER A 13 6.632 -12.120 -5.827 1.00 0.00 C ATOM 188 C SER A 13 5.142 -12.200 -5.489 1.00 0.00 C ATOM 189 O SER A 13 4.314 -11.612 -6.183 1.00 0.00 O ATOM 190 CB SER A 13 7.423 -11.551 -4.657 1.00 0.00 C ATOM 191 OG SER A 13 7.046 -10.216 -4.375 1.00 0.00 O ATOM 0 H SER A 13 7.038 -10.367 -6.888 1.00 0.00 H new ATOM 0 HA SER A 13 7.006 -13.128 -6.007 1.00 0.00 H new ATOM 0 HB2 SER A 13 7.263 -12.169 -3.774 1.00 0.00 H new ATOM 0 HB3 SER A 13 8.488 -11.589 -4.884 1.00 0.00 H new ATOM 0 HG SER A 13 7.698 -9.601 -4.772 1.00 0.00 H new ATOM 197 N ALA A 14 4.870 -12.668 -4.274 1.00 0.00 N ATOM 198 CA ALA A 14 3.547 -12.560 -3.677 1.00 0.00 C ATOM 199 C ALA A 14 3.603 -11.926 -2.287 1.00 0.00 C ATOM 200 O ALA A 14 2.565 -11.745 -1.644 1.00 0.00 O ATOM 201 CB ALA A 14 2.899 -13.939 -3.605 1.00 0.00 C ATOM 0 H ALA A 14 5.558 -13.130 -3.680 1.00 0.00 H new ATOM 0 HA ALA A 14 2.944 -11.908 -4.309 1.00 0.00 H new ATOM 0 HB1 ALA A 14 1.909 -13.853 -3.157 1.00 0.00 H new ATOM 0 HB2 ALA A 14 2.808 -14.351 -4.610 1.00 0.00 H new ATOM 0 HB3 ALA A 14 3.516 -14.600 -2.996 1.00 0.00 H new ATOM 207 N GLU A 15 4.813 -11.837 -1.754 1.00 0.00 N ATOM 208 CA GLU A 15 5.027 -11.468 -0.364 1.00 0.00 C ATOM 209 C GLU A 15 5.206 -9.952 -0.243 1.00 0.00 C ATOM 210 O GLU A 15 6.319 -9.447 -0.398 1.00 0.00 O ATOM 211 CB GLU A 15 6.256 -12.214 0.140 1.00 0.00 C ATOM 212 CG GLU A 15 6.324 -13.676 -0.210 1.00 0.00 C ATOM 213 CD GLU A 15 6.997 -14.055 -1.500 1.00 0.00 C ATOM 214 OE1 GLU A 15 6.501 -13.880 -2.600 1.00 0.00 O ATOM 215 OE2 GLU A 15 8.019 -14.748 -1.307 1.00 0.00 O ATOM 0 H GLU A 15 5.672 -12.018 -2.273 1.00 0.00 H new ATOM 0 HA GLU A 15 4.164 -11.742 0.243 1.00 0.00 H new ATOM 0 HB2 GLU A 15 7.144 -11.723 -0.258 1.00 0.00 H new ATOM 0 HB3 GLU A 15 6.297 -12.117 1.225 1.00 0.00 H new ATOM 0 HG2 GLU A 15 6.839 -14.191 0.601 1.00 0.00 H new ATOM 0 HG3 GLU A 15 5.305 -14.062 -0.237 1.00 0.00 H new ATOM 222 N LEU A 16 4.196 -9.315 0.341 1.00 0.00 N ATOM 223 CA LEU A 16 4.274 -7.909 0.704 1.00 0.00 C ATOM 224 C LEU A 16 3.891 -7.716 2.169 1.00 0.00 C ATOM 225 O LEU A 16 3.750 -8.684 2.915 1.00 0.00 O ATOM 226 CB LEU A 16 3.392 -7.118 -0.275 1.00 0.00 C ATOM 227 CG LEU A 16 3.485 -7.499 -1.743 1.00 0.00 C ATOM 228 CD1 LEU A 16 2.567 -6.632 -2.594 1.00 0.00 C ATOM 229 CD2 LEU A 16 4.931 -7.339 -2.198 1.00 0.00 C ATOM 0 H LEU A 16 3.307 -9.758 0.574 1.00 0.00 H new ATOM 0 HA LEU A 16 5.293 -7.531 0.619 1.00 0.00 H new ATOM 0 HB2 LEU A 16 2.354 -7.227 0.039 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.644 -6.062 -0.182 1.00 0.00 H new ATOM 0 HG LEU A 16 3.167 -8.534 -1.865 1.00 0.00 H new ATOM 0 HD11 LEU A 16 2.654 -6.927 -3.640 1.00 0.00 H new ATOM 0 HD12 LEU A 16 1.536 -6.762 -2.265 1.00 0.00 H new ATOM 0 HD13 LEU A 16 2.853 -5.586 -2.487 1.00 0.00 H new ATOM 0 HD21 LEU A 16 5.013 -7.609 -3.251 1.00 0.00 H new ATOM 0 HD22 LEU A 16 5.242 -6.303 -2.064 1.00 0.00 H new ATOM 0 HD23 LEU A 16 5.573 -7.990 -1.605 1.00 0.00 H new ATOM 241 N ILE A 17 3.888 -6.458 2.594 1.00 0.00 N ATOM 242 CA ILE A 17 3.761 -6.120 4.006 1.00 0.00 C ATOM 243 C ILE A 17 3.307 -4.672 4.168 1.00 0.00 C ATOM 244 O ILE A 17 3.551 -3.836 3.300 1.00 0.00 O ATOM 245 CB ILE A 17 5.121 -6.393 4.754 1.00 0.00 C ATOM 246 CG1 ILE A 17 6.291 -5.844 3.898 1.00 0.00 C ATOM 247 CG2 ILE A 17 5.314 -7.880 5.118 1.00 0.00 C ATOM 248 CD1 ILE A 17 7.699 -6.182 4.444 1.00 0.00 C ATOM 0 H ILE A 17 3.973 -5.651 1.976 1.00 0.00 H new ATOM 0 HA ILE A 17 2.999 -6.755 4.459 1.00 0.00 H new ATOM 0 HB ILE A 17 5.101 -5.867 5.708 1.00 0.00 H new ATOM 0 HG12 ILE A 17 6.202 -6.241 2.887 1.00 0.00 H new ATOM 0 HG13 ILE A 17 6.194 -4.761 3.825 1.00 0.00 H new ATOM 0 HG21 ILE A 17 6.267 -8.008 5.631 1.00 0.00 H new ATOM 0 HG22 ILE A 17 4.504 -8.203 5.772 1.00 0.00 H new ATOM 0 HG23 ILE A 17 5.308 -8.481 4.209 1.00 0.00 H new ATOM 0 HD11 ILE A 17 8.456 -5.759 3.784 1.00 0.00 H new ATOM 0 HD12 ILE A 17 7.813 -5.761 5.443 1.00 0.00 H new ATOM 0 HD13 ILE A 17 7.821 -7.264 4.490 1.00 0.00 H new ATOM 260 N TYR A 18 2.511 -4.440 5.205 1.00 0.00 N ATOM 261 CA TYR A 18 1.819 -3.171 5.378 1.00 0.00 C ATOM 262 C TYR A 18 2.431 -2.384 6.534 1.00 0.00 C ATOM 263 O TYR A 18 2.650 -2.928 7.616 1.00 0.00 O ATOM 264 CB TYR A 18 0.308 -3.389 5.602 1.00 0.00 C ATOM 265 CG TYR A 18 -0.551 -2.196 5.254 1.00 0.00 C ATOM 266 CD1 TYR A 18 -0.594 -1.085 6.097 1.00 0.00 C ATOM 267 CD2 TYR A 18 -1.340 -2.177 4.101 1.00 0.00 C ATOM 268 CE1 TYR A 18 -1.397 0.013 5.809 1.00 0.00 C ATOM 269 CE2 TYR A 18 -2.126 -1.071 3.782 1.00 0.00 C ATOM 270 CZ TYR A 18 -2.171 0.013 4.657 1.00 0.00 C ATOM 271 OH TYR A 18 -2.987 1.086 4.433 1.00 0.00 O ATOM 0 H TYR A 18 2.329 -5.120 5.943 1.00 0.00 H new ATOM 0 HA TYR A 18 1.939 -2.590 4.463 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -0.016 -4.242 5.006 1.00 0.00 H new ATOM 0 HB3 TYR A 18 0.141 -3.649 6.647 1.00 0.00 H new ATOM 0 HD1 TYR A 18 0.010 -1.078 6.993 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -1.341 -3.035 3.445 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -1.418 0.861 6.478 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -2.695 -1.054 2.864 1.00 0.00 H new ATOM 0 HH TYR A 18 -3.472 0.958 3.591 1.00 0.00 H new ATOM 281 N ASP A 19 2.944 -1.202 6.201 1.00 0.00 N ATOM 282 CA ASP A 19 3.572 -0.335 7.183 1.00 0.00 C ATOM 283 C ASP A 19 2.601 0.796 7.578 1.00 0.00 C ATOM 284 O ASP A 19 2.622 1.898 7.009 1.00 0.00 O ATOM 285 CB ASP A 19 4.935 0.167 6.720 1.00 0.00 C ATOM 286 CG ASP A 19 6.033 -0.034 7.748 1.00 0.00 C ATOM 287 OD1 ASP A 19 5.915 0.607 8.815 1.00 0.00 O ATOM 288 OD2 ASP A 19 6.980 -0.800 7.522 1.00 0.00 O ATOM 0 H ASP A 19 2.935 -0.825 5.253 1.00 0.00 H new ATOM 0 HA ASP A 19 3.781 -0.914 8.082 1.00 0.00 H new ATOM 0 HB2 ASP A 19 5.210 -0.349 5.800 1.00 0.00 H new ATOM 0 HB3 ASP A 19 4.861 1.228 6.481 1.00 0.00 H new ATOM 293 N PRO A 20 1.708 0.477 8.536 1.00 0.00 N ATOM 294 CA PRO A 20 0.598 1.384 8.924 1.00 0.00 C ATOM 295 C PRO A 20 1.070 2.740 9.444 1.00 0.00 C ATOM 296 O PRO A 20 0.262 3.634 9.690 1.00 0.00 O ATOM 297 CB PRO A 20 -0.251 0.625 9.935 1.00 0.00 C ATOM 298 CG PRO A 20 0.466 -0.639 10.307 1.00 0.00 C ATOM 299 CD PRO A 20 1.552 -0.820 9.255 1.00 0.00 C ATOM 0 HA PRO A 20 0.008 1.645 8.046 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -0.423 1.237 10.820 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -1.229 0.395 9.512 1.00 0.00 H new ATOM 0 HG2 PRO A 20 0.896 -0.566 11.306 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -0.217 -1.489 10.316 1.00 0.00 H new ATOM 0 HD2 PRO A 20 2.492 -1.114 9.722 1.00 0.00 H new ATOM 0 HD3 PRO A 20 1.281 -1.613 8.558 1.00 0.00 H new ATOM 307 N GLU A 21 2.336 2.770 9.858 1.00 0.00 N ATOM 308 CA GLU A 21 2.941 3.995 10.365 1.00 0.00 C ATOM 309 C GLU A 21 3.002 5.046 9.256 1.00 0.00 C ATOM 310 O GLU A 21 2.331 6.075 9.336 1.00 0.00 O ATOM 311 CB GLU A 21 4.331 3.650 10.885 1.00 0.00 C ATOM 312 CG GLU A 21 4.384 3.047 12.264 1.00 0.00 C ATOM 313 CD GLU A 21 5.250 1.834 12.462 1.00 0.00 C ATOM 314 OE1 GLU A 21 5.014 0.744 11.971 1.00 0.00 O ATOM 315 OE2 GLU A 21 6.139 2.028 13.319 1.00 0.00 O ATOM 0 H GLU A 21 2.958 1.962 9.851 1.00 0.00 H new ATOM 0 HA GLU A 21 2.346 4.416 11.176 1.00 0.00 H new ATOM 0 HB2 GLU A 21 4.797 2.955 10.187 1.00 0.00 H new ATOM 0 HB3 GLU A 21 4.935 4.557 10.882 1.00 0.00 H new ATOM 0 HG2 GLU A 21 4.724 3.819 12.955 1.00 0.00 H new ATOM 0 HG3 GLU A 21 3.367 2.784 12.555 1.00 0.00 H new ATOM 322 N ARG A 22 3.566 4.631 8.125 1.00 0.00 N ATOM 323 CA ARG A 22 3.626 5.475 6.942 1.00 0.00 C ATOM 324 C ARG A 22 2.283 5.468 6.214 1.00 0.00 C ATOM 325 O ARG A 22 1.978 6.383 5.450 1.00 0.00 O ATOM 326 CB ARG A 22 4.737 5.030 5.980 1.00 0.00 C ATOM 327 CG ARG A 22 6.068 5.738 6.181 1.00 0.00 C ATOM 328 CD ARG A 22 6.247 6.859 5.214 1.00 0.00 C ATOM 329 NE ARG A 22 5.361 7.979 5.501 1.00 0.00 N ATOM 330 CZ ARG A 22 5.589 8.859 6.477 1.00 0.00 C ATOM 331 NH1 ARG A 22 6.747 8.889 7.131 1.00 0.00 N ATOM 332 NH2 ARG A 22 4.654 9.764 6.769 1.00 0.00 N ATOM 0 H ARG A 22 3.989 3.711 8.006 1.00 0.00 H new ATOM 0 HA ARG A 22 3.854 6.487 7.277 1.00 0.00 H new ATOM 0 HB2 ARG A 22 4.890 3.957 6.094 1.00 0.00 H new ATOM 0 HB3 ARG A 22 4.402 5.197 4.956 1.00 0.00 H new ATOM 0 HG2 ARG A 22 6.126 6.123 7.199 1.00 0.00 H new ATOM 0 HG3 ARG A 22 6.882 5.023 6.064 1.00 0.00 H new ATOM 0 HD2 ARG A 22 7.282 7.200 5.243 1.00 0.00 H new ATOM 0 HD3 ARG A 22 6.058 6.498 4.203 1.00 0.00 H new ATOM 0 HE ARG A 22 4.526 8.096 4.928 1.00 0.00 H new ATOM 0 HH11 ARG A 22 7.486 8.229 6.890 1.00 0.00 H new ATOM 0 HH12 ARG A 22 6.896 9.572 7.874 1.00 0.00 H new ATOM 0 HH21 ARG A 22 3.777 9.778 6.248 1.00 0.00 H new ATOM 0 HH22 ARG A 22 4.816 10.443 7.513 1.00 0.00 H new ATOM 346 N GLY A 23 1.581 4.346 6.329 1.00 0.00 N ATOM 347 CA GLY A 23 0.409 4.081 5.507 1.00 0.00 C ATOM 348 C GLY A 23 0.823 3.469 4.173 1.00 0.00 C ATOM 349 O GLY A 23 0.362 3.894 3.114 1.00 0.00 O ATOM 0 H GLY A 23 1.807 3.602 6.989 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -0.265 3.404 6.031 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -0.139 5.007 5.335 1.00 0.00 H new ATOM 353 N GLU A 24 1.792 2.563 4.238 1.00 0.00 N ATOM 354 CA GLU A 24 2.452 2.052 3.042 1.00 0.00 C ATOM 355 C GLU A 24 2.216 0.545 2.921 1.00 0.00 C ATOM 356 O GLU A 24 2.084 -0.150 3.927 1.00 0.00 O ATOM 357 CB GLU A 24 3.935 2.378 3.151 1.00 0.00 C ATOM 358 CG GLU A 24 4.640 2.676 1.855 1.00 0.00 C ATOM 359 CD GLU A 24 4.690 4.109 1.402 1.00 0.00 C ATOM 360 OE1 GLU A 24 4.331 5.050 2.091 1.00 0.00 O ATOM 361 OE2 GLU A 24 5.352 4.242 0.350 1.00 0.00 O ATOM 0 H GLU A 24 2.139 2.166 5.111 1.00 0.00 H new ATOM 0 HA GLU A 24 2.046 2.517 2.144 1.00 0.00 H new ATOM 0 HB2 GLU A 24 4.051 3.238 3.811 1.00 0.00 H new ATOM 0 HB3 GLU A 24 4.437 1.538 3.631 1.00 0.00 H new ATOM 0 HG2 GLU A 24 5.665 2.315 1.940 1.00 0.00 H new ATOM 0 HG3 GLU A 24 4.160 2.092 1.070 1.00 0.00 H new ATOM 368 N ILE A 25 2.387 0.041 1.703 1.00 0.00 N ATOM 369 CA ILE A 25 2.543 -1.388 1.472 1.00 0.00 C ATOM 370 C ILE A 25 3.775 -1.647 0.604 1.00 0.00 C ATOM 371 O ILE A 25 4.088 -0.843 -0.277 1.00 0.00 O ATOM 372 CB ILE A 25 1.240 -1.988 0.822 1.00 0.00 C ATOM 373 CG1 ILE A 25 -0.006 -1.396 1.530 1.00 0.00 C ATOM 374 CG2 ILE A 25 1.229 -3.532 0.822 1.00 0.00 C ATOM 375 CD1 ILE A 25 -0.521 -0.072 0.914 1.00 0.00 C ATOM 0 H ILE A 25 2.421 0.608 0.856 1.00 0.00 H new ATOM 0 HA ILE A 25 2.693 -1.890 2.428 1.00 0.00 H new ATOM 0 HB ILE A 25 1.220 -1.701 -0.229 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -0.809 -2.132 1.502 1.00 0.00 H new ATOM 0 HG13 ILE A 25 0.234 -1.226 2.580 1.00 0.00 H new ATOM 0 HG21 ILE A 25 0.308 -3.889 0.362 1.00 0.00 H new ATOM 0 HG22 ILE A 25 2.084 -3.902 0.256 1.00 0.00 H new ATOM 0 HG23 ILE A 25 1.288 -3.896 1.848 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -1.394 0.272 1.469 1.00 0.00 H new ATOM 0 HD12 ILE A 25 0.263 0.683 0.966 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -0.796 -0.238 -0.128 1.00 0.00 H new ATOM 387 N VAL A 26 4.582 -2.614 1.033 1.00 0.00 N ATOM 388 CA VAL A 26 5.920 -2.796 0.485 1.00 0.00 C ATOM 389 C VAL A 26 6.148 -4.267 0.131 1.00 0.00 C ATOM 390 O VAL A 26 5.475 -5.146 0.672 1.00 0.00 O ATOM 391 CB VAL A 26 6.988 -2.232 1.439 1.00 0.00 C ATOM 392 CG1 VAL A 26 8.347 -2.068 0.765 1.00 0.00 C ATOM 393 CG2 VAL A 26 6.546 -0.928 2.085 1.00 0.00 C ATOM 0 H VAL A 26 4.330 -3.284 1.760 1.00 0.00 H new ATOM 0 HA VAL A 26 6.011 -2.227 -0.440 1.00 0.00 H new ATOM 0 HB VAL A 26 7.104 -2.974 2.229 1.00 0.00 H new ATOM 0 HG11 VAL A 26 9.063 -1.667 1.482 1.00 0.00 H new ATOM 0 HG12 VAL A 26 8.695 -3.037 0.408 1.00 0.00 H new ATOM 0 HG13 VAL A 26 8.255 -1.382 -0.077 1.00 0.00 H new ATOM 0 HG21 VAL A 26 7.331 -0.567 2.750 1.00 0.00 H new ATOM 0 HG22 VAL A 26 6.356 -0.185 1.311 1.00 0.00 H new ATOM 0 HG23 VAL A 26 5.634 -1.097 2.658 1.00 0.00 H new ATOM 403 N CYS A 27 7.341 -4.513 -0.415 1.00 0.00 N ATOM 404 CA CYS A 27 7.735 -5.872 -0.789 1.00 0.00 C ATOM 405 C CYS A 27 8.764 -6.400 0.212 1.00 0.00 C ATOM 406 O CYS A 27 9.925 -5.981 0.183 1.00 0.00 O ATOM 407 CB CYS A 27 8.243 -5.905 -2.220 1.00 0.00 C ATOM 408 SG CYS A 27 8.545 -7.546 -2.918 1.00 0.00 S ATOM 0 H CYS A 27 8.043 -3.798 -0.606 1.00 0.00 H new ATOM 0 HA CYS A 27 6.868 -6.532 -0.751 1.00 0.00 H new ATOM 0 HB2 CYS A 27 7.520 -5.390 -2.853 1.00 0.00 H new ATOM 0 HB3 CYS A 27 9.171 -5.335 -2.268 1.00 0.00 H new ATOM 0 HG CYS A 27 8.203 -7.554 -4.172 1.00 0.00 H new ATOM 413 N ALA A 28 8.440 -7.563 0.779 1.00 0.00 N ATOM 414 CA ALA A 28 9.332 -8.241 1.703 1.00 0.00 C ATOM 415 C ALA A 28 10.480 -8.930 0.980 1.00 0.00 C ATOM 416 O ALA A 28 11.377 -9.492 1.613 1.00 0.00 O ATOM 417 CB ALA A 28 8.545 -9.240 2.553 1.00 0.00 C ATOM 0 H ALA A 28 7.561 -8.052 0.609 1.00 0.00 H new ATOM 0 HA ALA A 28 9.773 -7.489 2.357 1.00 0.00 H new ATOM 0 HB1 ALA A 28 9.222 -9.744 3.243 1.00 0.00 H new ATOM 0 HB2 ALA A 28 7.778 -8.711 3.119 1.00 0.00 H new ATOM 0 HB3 ALA A 28 8.073 -9.978 1.904 1.00 0.00 H new ATOM 423 N LYS A 29 10.465 -8.854 -0.341 1.00 0.00 N ATOM 424 CA LYS A 29 11.587 -9.295 -1.159 1.00 0.00 C ATOM 425 C LYS A 29 12.460 -8.108 -1.550 1.00 0.00 C ATOM 426 O LYS A 29 13.516 -7.878 -0.965 1.00 0.00 O ATOM 427 CB LYS A 29 11.117 -10.010 -2.428 1.00 0.00 C ATOM 428 CG LYS A 29 11.782 -11.368 -2.656 1.00 0.00 C ATOM 429 CD LYS A 29 11.340 -12.038 -3.944 1.00 0.00 C ATOM 430 CE LYS A 29 11.271 -13.506 -3.886 1.00 0.00 C ATOM 431 NZ LYS A 29 12.515 -14.130 -4.403 1.00 0.00 N ATOM 0 H LYS A 29 9.678 -8.486 -0.876 1.00 0.00 H new ATOM 0 HA LYS A 29 12.165 -9.998 -0.559 1.00 0.00 H new ATOM 0 HB2 LYS A 29 10.037 -10.149 -2.376 1.00 0.00 H new ATOM 0 HB3 LYS A 29 11.315 -9.370 -3.288 1.00 0.00 H new ATOM 0 HG2 LYS A 29 12.864 -11.238 -2.674 1.00 0.00 H new ATOM 0 HG3 LYS A 29 11.554 -12.023 -1.816 1.00 0.00 H new ATOM 0 HD2 LYS A 29 10.358 -11.653 -4.218 1.00 0.00 H new ATOM 0 HD3 LYS A 29 12.028 -11.752 -4.740 1.00 0.00 H new ATOM 0 HE2 LYS A 29 11.104 -13.823 -2.857 1.00 0.00 H new ATOM 0 HE3 LYS A 29 10.418 -13.855 -4.469 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 12.433 -15.165 -4.348 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 12.660 -13.846 -5.393 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 13.325 -13.816 -3.831 1.00 0.00 H new ATOM 445 N CYS A 30 11.992 -7.341 -2.537 1.00 0.00 N ATOM 446 CA CYS A 30 12.870 -6.419 -3.249 1.00 0.00 C ATOM 447 C CYS A 30 13.030 -5.105 -2.498 1.00 0.00 C ATOM 448 O CYS A 30 13.767 -4.218 -2.941 1.00 0.00 O ATOM 449 CB CYS A 30 12.449 -6.235 -4.696 1.00 0.00 C ATOM 450 SG CYS A 30 10.831 -5.489 -4.974 1.00 0.00 S ATOM 0 H CYS A 30 11.023 -7.341 -2.856 1.00 0.00 H new ATOM 0 HA CYS A 30 13.861 -6.871 -3.285 1.00 0.00 H new ATOM 0 HB2 CYS A 30 13.199 -5.620 -5.194 1.00 0.00 H new ATOM 0 HB3 CYS A 30 12.463 -7.210 -5.182 1.00 0.00 H new ATOM 0 HG CYS A 30 9.932 -6.137 -4.294 1.00 0.00 H new ATOM 455 N GLY A 31 12.102 -4.872 -1.566 1.00 0.00 N ATOM 456 CA GLY A 31 12.133 -3.660 -0.757 1.00 0.00 C ATOM 457 C GLY A 31 11.151 -2.614 -1.281 1.00 0.00 C ATOM 458 O GLY A 31 11.147 -1.475 -0.799 1.00 0.00 O ATOM 0 H GLY A 31 11.328 -5.503 -1.357 1.00 0.00 H new ATOM 0 HA2 GLY A 31 11.889 -3.905 0.277 1.00 0.00 H new ATOM 0 HA3 GLY A 31 13.142 -3.247 -0.757 1.00 0.00 H new ATOM 462 N TYR A 32 10.630 -2.893 -2.476 1.00 0.00 N ATOM 463 CA TYR A 32 9.868 -1.913 -3.235 1.00 0.00 C ATOM 464 C TYR A 32 8.534 -1.631 -2.546 1.00 0.00 C ATOM 465 O TYR A 32 7.831 -2.552 -2.136 1.00 0.00 O ATOM 466 CB TYR A 32 9.652 -2.366 -4.691 1.00 0.00 C ATOM 467 CG TYR A 32 8.822 -1.414 -5.523 1.00 0.00 C ATOM 468 CD1 TYR A 32 9.106 -0.047 -5.564 1.00 0.00 C ATOM 469 CD2 TYR A 32 7.817 -1.901 -6.359 1.00 0.00 C ATOM 470 CE1 TYR A 32 8.381 0.819 -6.382 1.00 0.00 C ATOM 471 CE2 TYR A 32 7.086 -1.052 -7.185 1.00 0.00 C ATOM 472 CZ TYR A 32 7.383 0.304 -7.208 1.00 0.00 C ATOM 473 OH TYR A 32 6.673 1.100 -8.062 1.00 0.00 O ATOM 0 H TYR A 32 10.725 -3.797 -2.938 1.00 0.00 H new ATOM 0 HA TYR A 32 10.446 -0.989 -3.267 1.00 0.00 H new ATOM 0 HB2 TYR A 32 10.624 -2.493 -5.167 1.00 0.00 H new ATOM 0 HB3 TYR A 32 9.168 -3.343 -4.687 1.00 0.00 H new ATOM 0 HD1 TYR A 32 9.903 0.347 -4.950 1.00 0.00 H new ATOM 0 HD2 TYR A 32 7.602 -2.959 -6.365 1.00 0.00 H new ATOM 0 HE1 TYR A 32 8.591 1.878 -6.376 1.00 0.00 H new ATOM 0 HE2 TYR A 32 6.293 -1.445 -7.804 1.00 0.00 H new ATOM 0 HH TYR A 32 6.023 0.555 -8.553 1.00 0.00 H new ATOM 483 N VAL A 33 8.149 -0.358 -2.548 1.00 0.00 N ATOM 484 CA VAL A 33 6.784 0.029 -2.217 1.00 0.00 C ATOM 485 C VAL A 33 5.806 -0.578 -3.229 1.00 0.00 C ATOM 486 O VAL A 33 6.159 -0.771 -4.393 1.00 0.00 O ATOM 487 CB VAL A 33 6.657 1.559 -2.094 1.00 0.00 C ATOM 488 CG1 VAL A 33 5.224 2.008 -1.826 1.00 0.00 C ATOM 489 CG2 VAL A 33 7.602 2.121 -1.044 1.00 0.00 C ATOM 0 H VAL A 33 8.765 0.423 -2.776 1.00 0.00 H new ATOM 0 HA VAL A 33 6.522 -0.373 -1.238 1.00 0.00 H new ATOM 0 HB VAL A 33 6.947 1.965 -3.063 1.00 0.00 H new ATOM 0 HG11 VAL A 33 5.192 3.095 -1.748 1.00 0.00 H new ATOM 0 HG12 VAL A 33 4.582 1.684 -2.645 1.00 0.00 H new ATOM 0 HG13 VAL A 33 4.873 1.567 -0.893 1.00 0.00 H new ATOM 0 HG21 VAL A 33 7.482 3.203 -0.988 1.00 0.00 H new ATOM 0 HG22 VAL A 33 7.372 1.680 -0.074 1.00 0.00 H new ATOM 0 HG23 VAL A 33 8.631 1.884 -1.316 1.00 0.00 H new ATOM 499 N ILE A 34 4.529 -0.497 -2.866 1.00 0.00 N ATOM 500 CA ILE A 34 3.442 -0.849 -3.769 1.00 0.00 C ATOM 501 C ILE A 34 2.567 0.380 -4.028 1.00 0.00 C ATOM 502 O ILE A 34 2.790 1.111 -4.992 1.00 0.00 O ATOM 503 CB ILE A 34 2.611 -2.041 -3.158 1.00 0.00 C ATOM 504 CG1 ILE A 34 3.528 -3.289 -3.054 1.00 0.00 C ATOM 505 CG2 ILE A 34 1.307 -2.333 -3.924 1.00 0.00 C ATOM 506 CD1 ILE A 34 3.809 -3.994 -4.403 1.00 0.00 C ATOM 0 H ILE A 34 4.222 -0.188 -1.944 1.00 0.00 H new ATOM 0 HA ILE A 34 3.845 -1.178 -4.727 1.00 0.00 H new ATOM 0 HB ILE A 34 2.280 -1.751 -2.161 1.00 0.00 H new ATOM 0 HG12 ILE A 34 4.478 -2.990 -2.610 1.00 0.00 H new ATOM 0 HG13 ILE A 34 3.069 -4.006 -2.373 1.00 0.00 H new ATOM 0 HG21 ILE A 34 0.785 -3.164 -3.450 1.00 0.00 H new ATOM 0 HG22 ILE A 34 0.670 -1.449 -3.909 1.00 0.00 H new ATOM 0 HG23 ILE A 34 1.542 -2.593 -4.956 1.00 0.00 H new ATOM 0 HD11 ILE A 34 4.457 -4.854 -4.236 1.00 0.00 H new ATOM 0 HD12 ILE A 34 2.869 -4.328 -4.842 1.00 0.00 H new ATOM 0 HD13 ILE A 34 4.299 -3.297 -5.083 1.00 0.00 H new ATOM 518 N GLU A 35 1.766 0.719 -3.024 1.00 0.00 N ATOM 519 CA GLU A 35 1.082 2.006 -2.980 1.00 0.00 C ATOM 520 C GLU A 35 1.048 2.531 -1.544 1.00 0.00 C ATOM 521 O GLU A 35 1.544 1.876 -0.628 1.00 0.00 O ATOM 522 CB GLU A 35 -0.321 1.809 -3.539 1.00 0.00 C ATOM 523 CG GLU A 35 -1.251 2.986 -3.416 1.00 0.00 C ATOM 524 CD GLU A 35 -0.933 4.215 -4.221 1.00 0.00 C ATOM 525 OE1 GLU A 35 -0.158 4.230 -5.160 1.00 0.00 O ATOM 526 OE2 GLU A 35 -1.663 5.180 -3.910 1.00 0.00 O ATOM 0 H GLU A 35 1.574 0.116 -2.224 1.00 0.00 H new ATOM 0 HA GLU A 35 1.608 2.748 -3.581 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -0.237 1.546 -4.593 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -0.776 0.957 -3.033 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -2.251 2.653 -3.693 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -1.290 3.274 -2.365 1.00 0.00 H new