USER MOD reduce.3.24.130724 H: found=0, std=0, add=208, rem=0, adj=8 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= -0.992! USER MOD Set 1.2: A 11 CYS SG : rot -49:sc= 0.0379 USER MOD Set 1.3: A 13 SER OG : rot 98:sc= 0.993 USER MOD Set 1.4: A 27 CYS SG : rot 132:sc= 1.52 USER MOD Set 1.5: A 29 LYS NZ :NH3+ 176:sc= -0.178 (180deg=-0.194) USER MOD Set 1.6: A 30 CYS SG : rot -48:sc= -0.17 USER MOD Single : A 18 TYR OH : rot 180:sc= -0.287 USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 111 N VAL A 7 0.460 -9.176 -5.939 1.00 0.00 N ATOM 112 CA VAL A 7 1.791 -9.477 -6.452 1.00 0.00 C ATOM 113 C VAL A 7 2.681 -8.233 -6.370 1.00 0.00 C ATOM 114 O VAL A 7 2.218 -7.121 -6.634 1.00 0.00 O ATOM 115 CB VAL A 7 1.703 -10.064 -7.874 1.00 0.00 C ATOM 116 CG1 VAL A 7 0.825 -11.306 -7.943 1.00 0.00 C ATOM 117 CG2 VAL A 7 1.248 -9.022 -8.884 1.00 0.00 C ATOM 0 HA VAL A 7 2.258 -10.242 -5.831 1.00 0.00 H new ATOM 0 HB VAL A 7 2.714 -10.373 -8.138 1.00 0.00 H new ATOM 0 HG11 VAL A 7 0.799 -11.677 -8.968 1.00 0.00 H new ATOM 0 HG12 VAL A 7 1.232 -12.076 -7.288 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -0.186 -11.055 -7.622 1.00 0.00 H new ATOM 0 HG21 VAL A 7 1.198 -9.473 -9.875 1.00 0.00 H new ATOM 0 HG22 VAL A 7 0.262 -8.650 -8.604 1.00 0.00 H new ATOM 0 HG23 VAL A 7 1.957 -8.194 -8.898 1.00 0.00 H new ATOM 127 N CYS A 8 3.987 -8.469 -6.288 1.00 0.00 N ATOM 128 CA CYS A 8 4.982 -7.476 -6.695 1.00 0.00 C ATOM 129 C CYS A 8 5.118 -7.517 -8.236 1.00 0.00 C ATOM 130 O CYS A 8 5.763 -8.425 -8.793 1.00 0.00 O ATOM 131 CB CYS A 8 6.322 -7.741 -6.025 1.00 0.00 C ATOM 132 SG CYS A 8 7.548 -6.421 -6.219 1.00 0.00 S ATOM 0 H CYS A 8 4.384 -9.342 -5.942 1.00 0.00 H new ATOM 0 HA CYS A 8 4.656 -6.484 -6.382 1.00 0.00 H new ATOM 0 HB2 CYS A 8 6.153 -7.906 -4.961 1.00 0.00 H new ATOM 0 HB3 CYS A 8 6.737 -8.664 -6.429 1.00 0.00 H new ATOM 0 HG CYS A 8 7.732 -5.828 -5.077 1.00 0.00 H new ATOM 137 N PRO A 9 4.825 -6.350 -8.852 1.00 0.00 N ATOM 138 CA PRO A 9 5.157 -6.087 -10.275 1.00 0.00 C ATOM 139 C PRO A 9 6.656 -6.028 -10.554 1.00 0.00 C ATOM 140 O PRO A 9 7.082 -5.993 -11.707 1.00 0.00 O ATOM 141 CB PRO A 9 4.432 -4.804 -10.661 1.00 0.00 C ATOM 142 CG PRO A 9 3.837 -4.197 -9.424 1.00 0.00 C ATOM 143 CD PRO A 9 3.942 -5.259 -8.342 1.00 0.00 C ATOM 0 HA PRO A 9 4.822 -6.920 -10.893 1.00 0.00 H new ATOM 0 HB2 PRO A 9 5.125 -4.105 -11.129 1.00 0.00 H new ATOM 0 HB3 PRO A 9 3.651 -5.016 -11.391 1.00 0.00 H new ATOM 0 HG2 PRO A 9 4.374 -3.293 -9.136 1.00 0.00 H new ATOM 0 HG3 PRO A 9 2.798 -3.912 -9.591 1.00 0.00 H new ATOM 0 HD2 PRO A 9 4.353 -4.832 -7.427 1.00 0.00 H new ATOM 0 HD3 PRO A 9 2.955 -5.651 -8.095 1.00 0.00 H new ATOM 151 N ALA A 10 7.436 -5.908 -9.483 1.00 0.00 N ATOM 152 CA ALA A 10 8.831 -5.492 -9.595 1.00 0.00 C ATOM 153 C ALA A 10 9.750 -6.706 -9.644 1.00 0.00 C ATOM 154 O ALA A 10 10.737 -6.713 -10.383 1.00 0.00 O ATOM 155 CB ALA A 10 9.203 -4.557 -8.451 1.00 0.00 C ATOM 0 H ALA A 10 7.126 -6.093 -8.529 1.00 0.00 H new ATOM 0 HA ALA A 10 8.958 -4.943 -10.528 1.00 0.00 H new ATOM 0 HB1 ALA A 10 10.246 -4.257 -8.551 1.00 0.00 H new ATOM 0 HB2 ALA A 10 8.567 -3.673 -8.482 1.00 0.00 H new ATOM 0 HB3 ALA A 10 9.063 -5.071 -7.500 1.00 0.00 H new ATOM 161 N CYS A 11 9.553 -7.614 -8.689 1.00 0.00 N ATOM 162 CA CYS A 11 10.328 -8.842 -8.638 1.00 0.00 C ATOM 163 C CYS A 11 9.504 -10.051 -9.055 1.00 0.00 C ATOM 164 O CYS A 11 10.009 -11.178 -9.083 1.00 0.00 O ATOM 165 CB CYS A 11 11.024 -9.027 -7.300 1.00 0.00 C ATOM 166 SG CYS A 11 9.954 -9.213 -5.860 1.00 0.00 S ATOM 0 H CYS A 11 8.863 -7.518 -7.944 1.00 0.00 H new ATOM 0 HA CYS A 11 11.125 -8.750 -9.376 1.00 0.00 H new ATOM 0 HB2 CYS A 11 11.664 -9.907 -7.366 1.00 0.00 H new ATOM 0 HB3 CYS A 11 11.677 -8.170 -7.133 1.00 0.00 H new ATOM 0 HG CYS A 11 9.052 -8.277 -5.866 1.00 0.00 H new ATOM 171 N GLU A 12 8.195 -9.849 -9.155 1.00 0.00 N ATOM 172 CA GLU A 12 7.237 -10.936 -9.276 1.00 0.00 C ATOM 173 C GLU A 12 7.339 -11.874 -8.069 1.00 0.00 C ATOM 174 O GLU A 12 7.114 -13.080 -8.200 1.00 0.00 O ATOM 175 CB GLU A 12 7.499 -11.668 -10.583 1.00 0.00 C ATOM 176 CG GLU A 12 7.160 -10.911 -11.840 1.00 0.00 C ATOM 177 CD GLU A 12 5.706 -10.754 -12.190 1.00 0.00 C ATOM 178 OE1 GLU A 12 5.025 -10.395 -11.204 1.00 0.00 O ATOM 179 OE2 GLU A 12 5.276 -10.782 -13.330 1.00 0.00 O ATOM 0 H GLU A 12 7.769 -8.922 -9.154 1.00 0.00 H new ATOM 0 HA GLU A 12 6.220 -10.544 -9.289 1.00 0.00 H new ATOM 0 HB2 GLU A 12 8.554 -11.940 -10.619 1.00 0.00 H new ATOM 0 HB3 GLU A 12 6.930 -12.597 -10.577 1.00 0.00 H new ATOM 0 HG2 GLU A 12 7.595 -9.915 -11.759 1.00 0.00 H new ATOM 0 HG3 GLU A 12 7.654 -11.408 -12.675 1.00 0.00 H new ATOM 186 N SER A 13 7.365 -11.270 -6.883 1.00 0.00 N ATOM 187 CA SER A 13 7.030 -11.972 -5.648 1.00 0.00 C ATOM 188 C SER A 13 5.598 -11.649 -5.231 1.00 0.00 C ATOM 189 O SER A 13 5.203 -10.485 -5.184 1.00 0.00 O ATOM 190 CB SER A 13 8.017 -11.651 -4.535 1.00 0.00 C ATOM 191 OG SER A 13 9.316 -12.123 -4.837 1.00 0.00 O ATOM 0 H SER A 13 7.616 -10.290 -6.752 1.00 0.00 H new ATOM 0 HA SER A 13 7.101 -13.043 -5.836 1.00 0.00 H new ATOM 0 HB2 SER A 13 8.049 -10.573 -4.376 1.00 0.00 H new ATOM 0 HB3 SER A 13 7.674 -12.100 -3.603 1.00 0.00 H new ATOM 0 HG SER A 13 9.853 -11.390 -5.205 1.00 0.00 H new ATOM 197 N ALA A 14 4.923 -12.666 -4.700 1.00 0.00 N ATOM 198 CA ALA A 14 3.515 -12.537 -4.341 1.00 0.00 C ATOM 199 C ALA A 14 3.337 -11.918 -2.957 1.00 0.00 C ATOM 200 O ALA A 14 2.211 -11.675 -2.518 1.00 0.00 O ATOM 201 CB ALA A 14 2.840 -13.903 -4.406 1.00 0.00 C ATOM 0 H ALA A 14 5.327 -13.583 -4.510 1.00 0.00 H new ATOM 0 HA ALA A 14 3.044 -11.865 -5.058 1.00 0.00 H new ATOM 0 HB1 ALA A 14 1.788 -13.802 -4.137 1.00 0.00 H new ATOM 0 HB2 ALA A 14 2.919 -14.300 -5.418 1.00 0.00 H new ATOM 0 HB3 ALA A 14 3.329 -14.584 -3.709 1.00 0.00 H new ATOM 207 N GLU A 15 4.448 -11.756 -2.252 1.00 0.00 N ATOM 208 CA GLU A 15 4.416 -11.448 -0.826 1.00 0.00 C ATOM 209 C GLU A 15 4.608 -9.945 -0.612 1.00 0.00 C ATOM 210 O GLU A 15 5.690 -9.414 -0.859 1.00 0.00 O ATOM 211 CB GLU A 15 5.515 -12.254 -0.148 1.00 0.00 C ATOM 212 CG GLU A 15 5.483 -13.740 -0.390 1.00 0.00 C ATOM 213 CD GLU A 15 6.515 -14.583 0.307 1.00 0.00 C ATOM 214 OE1 GLU A 15 7.699 -14.302 0.360 1.00 0.00 O ATOM 215 OE2 GLU A 15 6.049 -15.683 0.673 1.00 0.00 O ATOM 0 H GLU A 15 5.386 -11.833 -2.644 1.00 0.00 H new ATOM 0 HA GLU A 15 3.453 -11.716 -0.392 1.00 0.00 H new ATOM 0 HB2 GLU A 15 6.479 -11.871 -0.483 1.00 0.00 H new ATOM 0 HB3 GLU A 15 5.458 -12.079 0.926 1.00 0.00 H new ATOM 0 HG2 GLU A 15 4.498 -14.106 -0.099 1.00 0.00 H new ATOM 0 HG3 GLU A 15 5.581 -13.908 -1.463 1.00 0.00 H new ATOM 222 N LEU A 16 3.660 -9.360 0.115 1.00 0.00 N ATOM 223 CA LEU A 16 3.754 -7.970 0.531 1.00 0.00 C ATOM 224 C LEU A 16 3.362 -7.826 1.999 1.00 0.00 C ATOM 225 O LEU A 16 2.899 -8.779 2.623 1.00 0.00 O ATOM 226 CB LEU A 16 2.893 -7.128 -0.425 1.00 0.00 C ATOM 227 CG LEU A 16 2.980 -7.466 -1.903 1.00 0.00 C ATOM 228 CD1 LEU A 16 1.992 -6.638 -2.713 1.00 0.00 C ATOM 229 CD2 LEU A 16 4.403 -7.200 -2.381 1.00 0.00 C ATOM 0 H LEU A 16 2.813 -9.834 0.429 1.00 0.00 H new ATOM 0 HA LEU A 16 4.779 -7.605 0.468 1.00 0.00 H new ATOM 0 HB2 LEU A 16 1.852 -7.221 -0.116 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.170 -6.081 -0.299 1.00 0.00 H new ATOM 0 HG LEU A 16 2.726 -8.516 -2.046 1.00 0.00 H new ATOM 0 HD11 LEU A 16 2.076 -6.901 -3.768 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.978 -6.841 -2.368 1.00 0.00 H new ATOM 0 HD13 LEU A 16 2.214 -5.579 -2.584 1.00 0.00 H new ATOM 0 HD21 LEU A 16 4.481 -7.438 -3.442 1.00 0.00 H new ATOM 0 HD22 LEU A 16 4.648 -6.149 -2.226 1.00 0.00 H new ATOM 0 HD23 LEU A 16 5.098 -7.822 -1.817 1.00 0.00 H new ATOM 241 N ILE A 17 3.783 -6.708 2.586 1.00 0.00 N ATOM 242 CA ILE A 17 3.500 -6.423 3.984 1.00 0.00 C ATOM 243 C ILE A 17 3.255 -4.930 4.186 1.00 0.00 C ATOM 244 O ILE A 17 3.592 -4.116 3.328 1.00 0.00 O ATOM 245 CB ILE A 17 4.671 -6.949 4.897 1.00 0.00 C ATOM 246 CG1 ILE A 17 6.018 -6.401 4.359 1.00 0.00 C ATOM 247 CG2 ILE A 17 4.679 -8.488 5.029 1.00 0.00 C ATOM 248 CD1 ILE A 17 7.271 -6.976 5.063 1.00 0.00 C ATOM 0 H ILE A 17 4.323 -5.985 2.110 1.00 0.00 H new ATOM 0 HA ILE A 17 2.590 -6.948 4.276 1.00 0.00 H new ATOM 0 HB ILE A 17 4.514 -6.577 5.909 1.00 0.00 H new ATOM 0 HG12 ILE A 17 6.084 -6.618 3.293 1.00 0.00 H new ATOM 0 HG13 ILE A 17 6.023 -5.316 4.465 1.00 0.00 H new ATOM 0 HG21 ILE A 17 5.507 -8.794 5.669 1.00 0.00 H new ATOM 0 HG22 ILE A 17 3.738 -8.820 5.468 1.00 0.00 H new ATOM 0 HG23 ILE A 17 4.798 -8.937 4.043 1.00 0.00 H new ATOM 0 HD11 ILE A 17 8.168 -6.539 4.624 1.00 0.00 H new ATOM 0 HD12 ILE A 17 7.233 -6.737 6.126 1.00 0.00 H new ATOM 0 HD13 ILE A 17 7.296 -8.058 4.935 1.00 0.00 H new ATOM 260 N TYR A 18 2.529 -4.612 5.252 1.00 0.00 N ATOM 261 CA TYR A 18 2.009 -3.266 5.457 1.00 0.00 C ATOM 262 C TYR A 18 2.835 -2.532 6.508 1.00 0.00 C ATOM 263 O TYR A 18 3.228 -3.111 7.520 1.00 0.00 O ATOM 264 CB TYR A 18 0.518 -3.304 5.856 1.00 0.00 C ATOM 265 CG TYR A 18 -0.084 -1.948 6.138 1.00 0.00 C ATOM 266 CD1 TYR A 18 0.183 -0.867 5.298 1.00 0.00 C ATOM 267 CD2 TYR A 18 -0.949 -1.744 7.216 1.00 0.00 C ATOM 268 CE1 TYR A 18 -0.342 0.396 5.554 1.00 0.00 C ATOM 269 CE2 TYR A 18 -1.497 -0.489 7.477 1.00 0.00 C ATOM 270 CZ TYR A 18 -1.168 0.585 6.653 1.00 0.00 C ATOM 271 OH TYR A 18 -1.632 1.848 6.897 1.00 0.00 O ATOM 0 H TYR A 18 2.287 -5.272 5.991 1.00 0.00 H new ATOM 0 HA TYR A 18 2.087 -2.722 4.516 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -0.048 -3.781 5.056 1.00 0.00 H new ATOM 0 HB3 TYR A 18 0.407 -3.929 6.742 1.00 0.00 H new ATOM 0 HD1 TYR A 18 0.810 -1.013 4.431 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -1.198 -2.575 7.860 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -0.108 1.224 4.901 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -2.170 -0.351 8.310 1.00 0.00 H new ATOM 0 HH TYR A 18 -2.200 1.839 7.696 1.00 0.00 H new ATOM 281 N ASP A 19 2.931 -1.216 6.338 1.00 0.00 N ATOM 282 CA ASP A 19 3.722 -0.383 7.227 1.00 0.00 C ATOM 283 C ASP A 19 2.907 0.856 7.647 1.00 0.00 C ATOM 284 O ASP A 19 2.882 1.882 6.951 1.00 0.00 O ATOM 285 CB ASP A 19 5.085 -0.046 6.638 1.00 0.00 C ATOM 286 CG ASP A 19 6.188 0.039 7.678 1.00 0.00 C ATOM 287 OD1 ASP A 19 6.524 -1.038 8.217 1.00 0.00 O ATOM 288 OD2 ASP A 19 6.744 1.119 7.926 1.00 0.00 O ATOM 0 H ASP A 19 2.466 -0.705 5.587 1.00 0.00 H new ATOM 0 HA ASP A 19 3.944 -0.947 8.133 1.00 0.00 H new ATOM 0 HB2 ASP A 19 5.350 -0.802 5.899 1.00 0.00 H new ATOM 0 HB3 ASP A 19 5.019 0.906 6.111 1.00 0.00 H new ATOM 293 N PRO A 20 2.169 0.706 8.764 1.00 0.00 N ATOM 294 CA PRO A 20 1.217 1.741 9.238 1.00 0.00 C ATOM 295 C PRO A 20 1.879 3.079 9.560 1.00 0.00 C ATOM 296 O PRO A 20 1.197 4.064 9.842 1.00 0.00 O ATOM 297 CB PRO A 20 0.482 1.142 10.430 1.00 0.00 C ATOM 298 CG PRO A 20 1.179 -0.126 10.829 1.00 0.00 C ATOM 299 CD PRO A 20 2.083 -0.486 9.658 1.00 0.00 C ATOM 0 HA PRO A 20 0.517 1.994 8.442 1.00 0.00 H new ATOM 0 HB2 PRO A 20 0.471 1.846 11.262 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -0.557 0.938 10.171 1.00 0.00 H new ATOM 0 HG2 PRO A 20 1.758 0.016 11.741 1.00 0.00 H new ATOM 0 HG3 PRO A 20 0.461 -0.921 11.028 1.00 0.00 H new ATOM 0 HD2 PRO A 20 3.074 -0.769 10.013 1.00 0.00 H new ATOM 0 HD3 PRO A 20 1.682 -1.342 9.115 1.00 0.00 H new ATOM 307 N GLU A 21 3.189 3.012 9.784 1.00 0.00 N ATOM 308 CA GLU A 21 3.964 4.194 10.138 1.00 0.00 C ATOM 309 C GLU A 21 4.035 5.152 8.947 1.00 0.00 C ATOM 310 O GLU A 21 3.766 6.344 9.088 1.00 0.00 O ATOM 311 CB GLU A 21 5.352 3.734 10.568 1.00 0.00 C ATOM 312 CG GLU A 21 5.425 3.028 11.895 1.00 0.00 C ATOM 313 CD GLU A 21 6.368 1.863 12.013 1.00 0.00 C ATOM 314 OE1 GLU A 21 7.496 2.124 11.544 1.00 0.00 O ATOM 315 OE2 GLU A 21 6.027 0.746 12.365 1.00 0.00 O ATOM 0 H GLU A 21 3.734 2.152 9.726 1.00 0.00 H new ATOM 0 HA GLU A 21 3.492 4.734 10.959 1.00 0.00 H new ATOM 0 HB2 GLU A 21 5.747 3.068 9.801 1.00 0.00 H new ATOM 0 HB3 GLU A 21 6.008 4.604 10.604 1.00 0.00 H new ATOM 0 HG2 GLU A 21 5.702 3.762 12.651 1.00 0.00 H new ATOM 0 HG3 GLU A 21 4.424 2.676 12.144 1.00 0.00 H new ATOM 322 N ARG A 22 4.111 4.558 7.759 1.00 0.00 N ATOM 323 CA ARG A 22 4.121 5.321 6.520 1.00 0.00 C ATOM 324 C ARG A 22 2.726 5.345 5.898 1.00 0.00 C ATOM 325 O ARG A 22 2.470 6.100 4.963 1.00 0.00 O ATOM 326 CB ARG A 22 5.126 4.752 5.508 1.00 0.00 C ATOM 327 CG ARG A 22 6.586 4.917 5.905 1.00 0.00 C ATOM 328 CD ARG A 22 7.298 5.865 5.001 1.00 0.00 C ATOM 329 NE ARG A 22 7.743 7.062 5.702 1.00 0.00 N ATOM 330 CZ ARG A 22 8.164 8.162 5.076 1.00 0.00 C ATOM 331 NH1 ARG A 22 8.021 8.313 3.762 1.00 0.00 N ATOM 332 NH2 ARG A 22 8.691 9.157 5.791 1.00 0.00 N ATOM 0 H ARG A 22 4.167 3.548 7.631 1.00 0.00 H new ATOM 0 HA ARG A 22 4.428 6.337 6.768 1.00 0.00 H new ATOM 0 HB2 ARG A 22 4.919 3.691 5.367 1.00 0.00 H new ATOM 0 HB3 ARG A 22 4.967 5.238 4.545 1.00 0.00 H new ATOM 0 HG2 ARG A 22 6.646 5.278 6.932 1.00 0.00 H new ATOM 0 HG3 ARG A 22 7.082 3.947 5.879 1.00 0.00 H new ATOM 0 HD2 ARG A 22 8.159 5.365 4.557 1.00 0.00 H new ATOM 0 HD3 ARG A 22 6.637 6.150 4.182 1.00 0.00 H new ATOM 0 HE ARG A 22 7.732 7.059 6.722 1.00 0.00 H new ATOM 0 HH11 ARG A 22 7.581 7.578 3.209 1.00 0.00 H new ATOM 0 HH12 ARG A 22 8.352 9.164 3.307 1.00 0.00 H new ATOM 0 HH21 ARG A 22 8.768 9.071 6.804 1.00 0.00 H new ATOM 0 HH22 ARG A 22 9.017 10.003 5.324 1.00 0.00 H new ATOM 346 N GLY A 23 1.897 4.395 6.320 1.00 0.00 N ATOM 347 CA GLY A 23 0.659 4.086 5.615 1.00 0.00 C ATOM 348 C GLY A 23 0.970 3.478 4.249 1.00 0.00 C ATOM 349 O GLY A 23 0.591 4.030 3.216 1.00 0.00 O ATOM 0 H GLY A 23 2.062 3.825 7.149 1.00 0.00 H new ATOM 0 HA2 GLY A 23 0.060 3.391 6.203 1.00 0.00 H new ATOM 0 HA3 GLY A 23 0.066 4.992 5.492 1.00 0.00 H new ATOM 353 N GLU A 24 1.811 2.449 4.260 1.00 0.00 N ATOM 354 CA GLU A 24 2.478 1.987 3.045 1.00 0.00 C ATOM 355 C GLU A 24 2.588 0.463 3.058 1.00 0.00 C ATOM 356 O GLU A 24 3.273 -0.108 3.906 1.00 0.00 O ATOM 357 CB GLU A 24 3.848 2.650 2.989 1.00 0.00 C ATOM 358 CG GLU A 24 4.669 2.359 1.761 1.00 0.00 C ATOM 359 CD GLU A 24 5.249 3.530 1.016 1.00 0.00 C ATOM 360 OE1 GLU A 24 4.582 4.314 0.363 1.00 0.00 O ATOM 361 OE2 GLU A 24 6.442 3.737 1.332 1.00 0.00 O ATOM 0 H GLU A 24 2.048 1.917 5.098 1.00 0.00 H new ATOM 0 HA GLU A 24 1.908 2.259 2.156 1.00 0.00 H new ATOM 0 HB2 GLU A 24 3.712 3.729 3.064 1.00 0.00 H new ATOM 0 HB3 GLU A 24 4.417 2.339 3.865 1.00 0.00 H new ATOM 0 HG2 GLU A 24 5.492 1.707 2.054 1.00 0.00 H new ATOM 0 HG3 GLU A 24 4.046 1.795 1.067 1.00 0.00 H new ATOM 368 N ILE A 25 2.069 -0.152 2.001 1.00 0.00 N ATOM 369 CA ILE A 25 2.301 -1.565 1.739 1.00 0.00 C ATOM 370 C ILE A 25 3.528 -1.740 0.844 1.00 0.00 C ATOM 371 O ILE A 25 3.762 -0.935 -0.057 1.00 0.00 O ATOM 372 CB ILE A 25 1.022 -2.227 1.103 1.00 0.00 C ATOM 373 CG1 ILE A 25 -0.242 -1.721 1.847 1.00 0.00 C ATOM 374 CG2 ILE A 25 1.100 -3.769 1.075 1.00 0.00 C ATOM 375 CD1 ILE A 25 -0.796 -0.374 1.319 1.00 0.00 C ATOM 0 H ILE A 25 1.481 0.311 1.308 1.00 0.00 H new ATOM 0 HA ILE A 25 2.498 -2.073 2.683 1.00 0.00 H new ATOM 0 HB ILE A 25 0.964 -1.923 0.058 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -1.023 -2.477 1.768 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -0.007 -1.614 2.906 1.00 0.00 H new ATOM 0 HG21 ILE A 25 0.192 -4.171 0.626 1.00 0.00 H new ATOM 0 HG22 ILE A 25 1.964 -4.079 0.486 1.00 0.00 H new ATOM 0 HG23 ILE A 25 1.200 -4.147 2.093 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -1.679 -0.093 1.894 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -0.034 0.399 1.423 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -1.065 -0.478 0.268 1.00 0.00 H new ATOM 387 N VAL A 26 4.382 -2.681 1.227 1.00 0.00 N ATOM 388 CA VAL A 26 5.687 -2.835 0.601 1.00 0.00 C ATOM 389 C VAL A 26 5.876 -4.279 0.128 1.00 0.00 C ATOM 390 O VAL A 26 5.200 -5.186 0.614 1.00 0.00 O ATOM 391 CB VAL A 26 6.809 -2.357 1.543 1.00 0.00 C ATOM 392 CG1 VAL A 26 8.141 -2.175 0.820 1.00 0.00 C ATOM 393 CG2 VAL A 26 6.422 -1.089 2.288 1.00 0.00 C ATOM 0 H VAL A 26 4.192 -3.351 1.972 1.00 0.00 H new ATOM 0 HA VAL A 26 5.741 -2.199 -0.283 1.00 0.00 H new ATOM 0 HB VAL A 26 6.945 -3.151 2.278 1.00 0.00 H new ATOM 0 HG11 VAL A 26 8.897 -1.837 1.529 1.00 0.00 H new ATOM 0 HG12 VAL A 26 8.451 -3.125 0.384 1.00 0.00 H new ATOM 0 HG13 VAL A 26 8.028 -1.433 0.030 1.00 0.00 H new ATOM 0 HG21 VAL A 26 7.241 -0.786 2.941 1.00 0.00 H new ATOM 0 HG22 VAL A 26 6.217 -0.294 1.571 1.00 0.00 H new ATOM 0 HG23 VAL A 26 5.531 -1.276 2.887 1.00 0.00 H new ATOM 403 N CYS A 27 7.001 -4.495 -0.546 1.00 0.00 N ATOM 404 CA CYS A 27 7.468 -5.837 -0.871 1.00 0.00 C ATOM 405 C CYS A 27 8.260 -6.412 0.301 1.00 0.00 C ATOM 406 O CYS A 27 9.163 -5.761 0.826 1.00 0.00 O ATOM 407 CB CYS A 27 8.285 -5.825 -2.159 1.00 0.00 C ATOM 408 SG CYS A 27 8.655 -7.452 -2.854 1.00 0.00 S ATOM 0 H CYS A 27 7.611 -3.749 -0.880 1.00 0.00 H new ATOM 0 HA CYS A 27 6.608 -6.484 -1.042 1.00 0.00 H new ATOM 0 HB2 CYS A 27 7.746 -5.243 -2.906 1.00 0.00 H new ATOM 0 HB3 CYS A 27 9.225 -5.307 -1.969 1.00 0.00 H new ATOM 0 HG CYS A 27 8.384 -7.452 -4.126 1.00 0.00 H new ATOM 413 N ALA A 28 8.055 -7.702 0.544 1.00 0.00 N ATOM 414 CA ALA A 28 8.901 -8.463 1.453 1.00 0.00 C ATOM 415 C ALA A 28 9.983 -9.206 0.673 1.00 0.00 C ATOM 416 O ALA A 28 10.545 -10.188 1.152 1.00 0.00 O ATOM 417 CB ALA A 28 8.058 -9.430 2.277 1.00 0.00 C ATOM 0 H ALA A 28 7.303 -8.245 0.119 1.00 0.00 H new ATOM 0 HA ALA A 28 9.392 -7.773 2.139 1.00 0.00 H new ATOM 0 HB1 ALA A 28 8.704 -9.992 2.952 1.00 0.00 H new ATOM 0 HB2 ALA A 28 7.326 -8.870 2.858 1.00 0.00 H new ATOM 0 HB3 ALA A 28 7.541 -10.121 1.611 1.00 0.00 H new ATOM 423 N LYS A 29 10.339 -8.645 -0.478 1.00 0.00 N ATOM 424 CA LYS A 29 11.467 -9.134 -1.256 1.00 0.00 C ATOM 425 C LYS A 29 12.422 -7.994 -1.586 1.00 0.00 C ATOM 426 O LYS A 29 13.455 -7.827 -0.937 1.00 0.00 O ATOM 427 CB LYS A 29 11.018 -9.806 -2.555 1.00 0.00 C ATOM 428 CG LYS A 29 11.723 -11.133 -2.843 1.00 0.00 C ATOM 429 CD LYS A 29 12.590 -11.089 -4.087 1.00 0.00 C ATOM 430 CE LYS A 29 12.658 -12.352 -4.840 1.00 0.00 C ATOM 431 NZ LYS A 29 12.357 -12.145 -6.278 1.00 0.00 N ATOM 0 H LYS A 29 9.858 -7.847 -0.893 1.00 0.00 H new ATOM 0 HA LYS A 29 11.977 -9.878 -0.644 1.00 0.00 H new ATOM 0 HB2 LYS A 29 9.943 -9.979 -2.510 1.00 0.00 H new ATOM 0 HB3 LYS A 29 11.196 -9.123 -3.386 1.00 0.00 H new ATOM 0 HG2 LYS A 29 12.341 -11.403 -1.986 1.00 0.00 H new ATOM 0 HG3 LYS A 29 10.975 -11.918 -2.956 1.00 0.00 H new ATOM 0 HD2 LYS A 29 12.212 -10.309 -4.748 1.00 0.00 H new ATOM 0 HD3 LYS A 29 13.601 -10.800 -3.798 1.00 0.00 H new ATOM 0 HE2 LYS A 29 13.652 -12.787 -4.734 1.00 0.00 H new ATOM 0 HE3 LYS A 29 11.951 -13.067 -4.418 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 12.480 -13.041 -6.791 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 11.376 -11.817 -6.384 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 13.004 -11.431 -6.669 1.00 0.00 H new ATOM 445 N CYS A 30 11.964 -7.093 -2.460 1.00 0.00 N ATOM 446 CA CYS A 30 12.862 -6.104 -3.046 1.00 0.00 C ATOM 447 C CYS A 30 12.892 -4.819 -2.231 1.00 0.00 C ATOM 448 O CYS A 30 13.619 -3.879 -2.569 1.00 0.00 O ATOM 449 CB CYS A 30 12.546 -5.857 -4.514 1.00 0.00 C ATOM 450 SG CYS A 30 10.883 -5.247 -4.863 1.00 0.00 S ATOM 0 H CYS A 30 10.994 -7.030 -2.771 1.00 0.00 H new ATOM 0 HA CYS A 30 13.870 -6.516 -3.012 1.00 0.00 H new ATOM 0 HB2 CYS A 30 13.266 -5.139 -4.906 1.00 0.00 H new ATOM 0 HB3 CYS A 30 12.694 -6.788 -5.061 1.00 0.00 H new ATOM 0 HG CYS A 30 10.013 -5.969 -4.222 1.00 0.00 H new ATOM 455 N GLY A 31 11.886 -4.676 -1.362 1.00 0.00 N ATOM 456 CA GLY A 31 11.781 -3.498 -0.514 1.00 0.00 C ATOM 457 C GLY A 31 10.767 -2.499 -1.067 1.00 0.00 C ATOM 458 O GLY A 31 10.647 -1.385 -0.545 1.00 0.00 O ATOM 0 H GLY A 31 11.140 -5.360 -1.232 1.00 0.00 H new ATOM 0 HA2 GLY A 31 11.487 -3.798 0.492 1.00 0.00 H new ATOM 0 HA3 GLY A 31 12.757 -3.020 -0.432 1.00 0.00 H new ATOM 462 N TYR A 32 10.342 -2.768 -2.302 1.00 0.00 N ATOM 463 CA TYR A 32 9.545 -1.820 -3.067 1.00 0.00 C ATOM 464 C TYR A 32 8.165 -1.655 -2.427 1.00 0.00 C ATOM 465 O TYR A 32 7.422 -2.631 -2.307 1.00 0.00 O ATOM 466 CB TYR A 32 9.419 -2.252 -4.541 1.00 0.00 C ATOM 467 CG TYR A 32 8.541 -1.355 -5.385 1.00 0.00 C ATOM 468 CD1 TYR A 32 8.838 0.000 -5.518 1.00 0.00 C ATOM 469 CD2 TYR A 32 7.467 -1.868 -6.116 1.00 0.00 C ATOM 470 CE1 TYR A 32 8.085 0.830 -6.342 1.00 0.00 C ATOM 471 CE2 TYR A 32 6.692 -1.047 -6.935 1.00 0.00 C ATOM 472 CZ TYR A 32 7.023 0.300 -7.061 1.00 0.00 C ATOM 473 OH TYR A 32 6.333 1.136 -7.894 1.00 0.00 O ATOM 0 H TYR A 32 10.540 -3.640 -2.792 1.00 0.00 H new ATOM 0 HA TYR A 32 10.055 -0.857 -3.052 1.00 0.00 H new ATOM 0 HB2 TYR A 32 10.415 -2.285 -4.983 1.00 0.00 H new ATOM 0 HB3 TYR A 32 9.021 -3.266 -4.576 1.00 0.00 H new ATOM 0 HD1 TYR A 32 9.671 0.415 -4.969 1.00 0.00 H new ATOM 0 HD2 TYR A 32 7.232 -2.920 -6.046 1.00 0.00 H new ATOM 0 HE1 TYR A 32 8.325 1.880 -6.422 1.00 0.00 H new ATOM 0 HE2 TYR A 32 5.843 -1.452 -7.466 1.00 0.00 H new ATOM 0 HH TYR A 32 5.616 0.637 -8.338 1.00 0.00 H new ATOM 483 N VAL A 33 7.731 -0.399 -2.347 1.00 0.00 N ATOM 484 CA VAL A 33 6.362 -0.077 -1.984 1.00 0.00 C ATOM 485 C VAL A 33 5.388 -0.681 -3.001 1.00 0.00 C ATOM 486 O VAL A 33 5.732 -0.836 -4.173 1.00 0.00 O ATOM 487 CB VAL A 33 6.177 1.443 -1.804 1.00 0.00 C ATOM 488 CG1 VAL A 33 4.735 1.822 -1.484 1.00 0.00 C ATOM 489 CG2 VAL A 33 7.127 2.005 -0.758 1.00 0.00 C ATOM 0 H VAL A 33 8.317 0.415 -2.531 1.00 0.00 H new ATOM 0 HA VAL A 33 6.135 -0.526 -1.017 1.00 0.00 H new ATOM 0 HB VAL A 33 6.424 1.895 -2.764 1.00 0.00 H new ATOM 0 HG11 VAL A 33 4.660 2.903 -1.367 1.00 0.00 H new ATOM 0 HG12 VAL A 33 4.085 1.499 -2.297 1.00 0.00 H new ATOM 0 HG13 VAL A 33 4.428 1.335 -0.559 1.00 0.00 H new ATOM 0 HG21 VAL A 33 6.966 3.079 -0.660 1.00 0.00 H new ATOM 0 HG22 VAL A 33 6.940 1.521 0.201 1.00 0.00 H new ATOM 0 HG23 VAL A 33 8.156 1.819 -1.064 1.00 0.00 H new ATOM 499 N ILE A 34 4.115 -0.660 -2.617 1.00 0.00 N ATOM 500 CA ILE A 34 3.029 -1.027 -3.516 1.00 0.00 C ATOM 501 C ILE A 34 2.094 0.165 -3.712 1.00 0.00 C ATOM 502 O ILE A 34 2.232 0.922 -4.671 1.00 0.00 O ATOM 503 CB ILE A 34 2.275 -2.287 -2.943 1.00 0.00 C ATOM 504 CG1 ILE A 34 3.253 -3.494 -2.939 1.00 0.00 C ATOM 505 CG2 ILE A 34 0.958 -2.602 -3.678 1.00 0.00 C ATOM 506 CD1 ILE A 34 3.450 -4.164 -4.319 1.00 0.00 C ATOM 0 H ILE A 34 3.810 -0.390 -1.682 1.00 0.00 H new ATOM 0 HA ILE A 34 3.425 -1.295 -4.495 1.00 0.00 H new ATOM 0 HB ILE A 34 1.966 -2.065 -1.921 1.00 0.00 H new ATOM 0 HG12 ILE A 34 4.222 -3.159 -2.570 1.00 0.00 H new ATOM 0 HG13 ILE A 34 2.885 -4.241 -2.236 1.00 0.00 H new ATOM 0 HG21 ILE A 34 0.493 -3.481 -3.231 1.00 0.00 H new ATOM 0 HG22 ILE A 34 0.282 -1.751 -3.594 1.00 0.00 H new ATOM 0 HG23 ILE A 34 1.166 -2.797 -4.730 1.00 0.00 H new ATOM 0 HD11 ILE A 34 4.148 -4.996 -4.223 1.00 0.00 H new ATOM 0 HD12 ILE A 34 2.492 -4.534 -4.684 1.00 0.00 H new ATOM 0 HD13 ILE A 34 3.850 -3.435 -5.024 1.00 0.00 H new ATOM 518 N GLU A 35 1.343 0.465 -2.654 1.00 0.00 N ATOM 519 CA GLU A 35 0.374 1.554 -2.692 1.00 0.00 C ATOM 520 C GLU A 35 0.726 2.605 -1.639 1.00 0.00 C ATOM 521 O GLU A 35 1.132 2.266 -0.528 1.00 0.00 O ATOM 522 CB GLU A 35 -1.008 0.961 -2.453 1.00 0.00 C ATOM 523 CG GLU A 35 -2.110 1.487 -3.334 1.00 0.00 C ATOM 524 CD GLU A 35 -2.874 0.493 -4.164 1.00 0.00 C ATOM 525 OE1 GLU A 35 -2.363 -0.470 -4.711 1.00 0.00 O ATOM 526 OE2 GLU A 35 -4.109 0.660 -4.071 1.00 0.00 O ATOM 0 H GLU A 35 1.388 -0.030 -1.763 1.00 0.00 H new ATOM 0 HA GLU A 35 0.388 2.053 -3.661 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -0.947 -0.119 -2.586 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -1.284 1.139 -1.414 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -2.823 2.014 -2.701 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -1.677 2.225 -4.009 1.00 0.00 H new