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 109:sc= -1.53! USER MOD Set 1.2: A 11 CYS SG : rot -54:sc= 0.402 USER MOD Set 1.3: A 13 SER OG : rot 97:sc= 0.0105 USER MOD Set 1.4: A 27 CYS SG : rot 138:sc= 1.45 USER MOD Set 1.5: A 30 CYS SG : rot -46:sc= -0.287 USER MOD Single : A 18 TYR OH : rot 180:sc= -0.0031 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 0.100 -8.301 -5.709 1.00 0.00 N ATOM 112 CA VAL A 7 1.415 -8.917 -5.824 1.00 0.00 C ATOM 113 C VAL A 7 2.496 -7.840 -5.938 1.00 0.00 C ATOM 114 O VAL A 7 2.183 -6.653 -6.043 1.00 0.00 O ATOM 115 CB VAL A 7 1.439 -9.924 -6.992 1.00 0.00 C ATOM 116 CG1 VAL A 7 0.362 -10.995 -6.863 1.00 0.00 C ATOM 117 CG2 VAL A 7 1.349 -9.224 -8.338 1.00 0.00 C ATOM 0 HA VAL A 7 1.632 -9.486 -4.920 1.00 0.00 H new ATOM 0 HB VAL A 7 2.403 -10.431 -6.938 1.00 0.00 H new ATOM 0 HG11 VAL A 7 0.424 -11.677 -7.711 1.00 0.00 H new ATOM 0 HG12 VAL A 7 0.511 -11.552 -5.938 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -0.620 -10.523 -6.848 1.00 0.00 H new ATOM 0 HG21 VAL A 7 1.369 -9.966 -9.136 1.00 0.00 H new ATOM 0 HG22 VAL A 7 0.419 -8.658 -8.392 1.00 0.00 H new ATOM 0 HG23 VAL A 7 2.194 -8.545 -8.452 1.00 0.00 H new ATOM 127 N CYS A 8 3.714 -8.294 -6.214 1.00 0.00 N ATOM 128 CA CYS A 8 4.788 -7.427 -6.663 1.00 0.00 C ATOM 129 C CYS A 8 4.870 -7.472 -8.212 1.00 0.00 C ATOM 130 O CYS A 8 5.539 -8.354 -8.781 1.00 0.00 O ATOM 131 CB CYS A 8 6.124 -7.816 -6.047 1.00 0.00 C ATOM 132 SG CYS A 8 7.441 -6.590 -6.262 1.00 0.00 S ATOM 0 H CYS A 8 3.981 -9.275 -6.131 1.00 0.00 H new ATOM 0 HA CYS A 8 4.568 -6.411 -6.336 1.00 0.00 H new ATOM 0 HB2 CYS A 8 5.980 -7.992 -4.981 1.00 0.00 H new ATOM 0 HB3 CYS A 8 6.450 -8.760 -6.484 1.00 0.00 H new ATOM 0 HG CYS A 8 7.697 -6.023 -5.120 1.00 0.00 H new ATOM 137 N PRO A 9 4.555 -6.301 -8.811 1.00 0.00 N ATOM 138 CA PRO A 9 4.828 -6.033 -10.244 1.00 0.00 C ATOM 139 C PRO A 9 6.312 -6.075 -10.607 1.00 0.00 C ATOM 140 O PRO A 9 6.669 -5.994 -11.782 1.00 0.00 O ATOM 141 CB PRO A 9 4.179 -4.692 -10.563 1.00 0.00 C ATOM 142 CG PRO A 9 3.272 -4.321 -9.425 1.00 0.00 C ATOM 143 CD PRO A 9 3.658 -5.234 -8.272 1.00 0.00 C ATOM 0 HA PRO A 9 4.402 -6.827 -10.857 1.00 0.00 H new ATOM 0 HB2 PRO A 9 4.941 -3.926 -10.705 1.00 0.00 H new ATOM 0 HB3 PRO A 9 3.614 -4.756 -11.493 1.00 0.00 H new ATOM 0 HG2 PRO A 9 3.396 -3.273 -9.152 1.00 0.00 H new ATOM 0 HG3 PRO A 9 2.226 -4.458 -9.698 1.00 0.00 H new ATOM 0 HD2 PRO A 9 4.165 -4.668 -7.491 1.00 0.00 H new ATOM 0 HD3 PRO A 9 2.769 -5.675 -7.820 1.00 0.00 H new ATOM 151 N ALA A 10 7.145 -5.931 -9.580 1.00 0.00 N ATOM 152 CA ALA A 10 8.577 -5.756 -9.766 1.00 0.00 C ATOM 153 C ALA A 10 9.265 -7.104 -9.936 1.00 0.00 C ATOM 154 O ALA A 10 9.624 -7.493 -11.048 1.00 0.00 O ATOM 155 CB ALA A 10 9.178 -4.962 -8.613 1.00 0.00 C ATOM 0 H ALA A 10 6.847 -5.933 -8.604 1.00 0.00 H new ATOM 0 HA ALA A 10 8.740 -5.184 -10.679 1.00 0.00 H new ATOM 0 HB1 ALA A 10 10.250 -4.843 -8.773 1.00 0.00 H new ATOM 0 HB2 ALA A 10 8.707 -3.980 -8.563 1.00 0.00 H new ATOM 0 HB3 ALA A 10 9.008 -5.494 -7.677 1.00 0.00 H new ATOM 161 N CYS A 11 9.270 -7.890 -8.857 1.00 0.00 N ATOM 162 CA CYS A 11 10.097 -9.091 -8.815 1.00 0.00 C ATOM 163 C CYS A 11 9.313 -10.328 -9.235 1.00 0.00 C ATOM 164 O CYS A 11 9.855 -11.438 -9.252 1.00 0.00 O ATOM 165 CB CYS A 11 10.799 -9.252 -7.479 1.00 0.00 C ATOM 166 SG CYS A 11 9.738 -9.483 -6.038 1.00 0.00 S ATOM 0 H CYS A 11 8.720 -7.718 -8.016 1.00 0.00 H new ATOM 0 HA CYS A 11 10.890 -8.970 -9.553 1.00 0.00 H new ATOM 0 HB2 CYS A 11 11.473 -10.106 -7.548 1.00 0.00 H new ATOM 0 HB3 CYS A 11 11.418 -8.371 -7.310 1.00 0.00 H new ATOM 0 HG CYS A 11 8.865 -8.522 -5.983 1.00 0.00 H new ATOM 171 N GLU A 12 7.998 -10.172 -9.335 1.00 0.00 N ATOM 172 CA GLU A 12 7.071 -11.298 -9.349 1.00 0.00 C ATOM 173 C GLU A 12 7.207 -12.111 -8.063 1.00 0.00 C ATOM 174 O GLU A 12 7.321 -13.336 -8.086 1.00 0.00 O ATOM 175 CB GLU A 12 7.340 -12.122 -10.598 1.00 0.00 C ATOM 176 CG GLU A 12 6.285 -13.136 -10.958 1.00 0.00 C ATOM 177 CD GLU A 12 4.847 -12.744 -10.766 1.00 0.00 C ATOM 178 OE1 GLU A 12 4.384 -12.160 -11.770 1.00 0.00 O ATOM 179 OE2 GLU A 12 4.169 -13.087 -9.813 1.00 0.00 O ATOM 0 H GLU A 12 7.544 -9.262 -9.409 1.00 0.00 H new ATOM 0 HA GLU A 12 6.038 -10.952 -9.383 1.00 0.00 H new ATOM 0 HB2 GLU A 12 7.463 -11.440 -11.440 1.00 0.00 H new ATOM 0 HB3 GLU A 12 8.288 -12.644 -10.468 1.00 0.00 H new ATOM 0 HG2 GLU A 12 6.422 -13.406 -12.005 1.00 0.00 H new ATOM 0 HG3 GLU A 12 6.469 -14.035 -10.370 1.00 0.00 H new ATOM 186 N SER A 13 7.010 -11.427 -6.935 1.00 0.00 N ATOM 187 CA SER A 13 6.704 -12.093 -5.672 1.00 0.00 C ATOM 188 C SER A 13 5.361 -11.616 -5.135 1.00 0.00 C ATOM 189 O SER A 13 4.921 -10.505 -5.421 1.00 0.00 O ATOM 190 CB SER A 13 7.814 -11.895 -4.651 1.00 0.00 C ATOM 191 OG SER A 13 9.048 -12.412 -5.114 1.00 0.00 O ATOM 0 H SER A 13 7.057 -10.410 -6.872 1.00 0.00 H new ATOM 0 HA SER A 13 6.636 -13.164 -5.861 1.00 0.00 H new ATOM 0 HB2 SER A 13 7.923 -10.833 -4.433 1.00 0.00 H new ATOM 0 HB3 SER A 13 7.541 -12.386 -3.717 1.00 0.00 H new ATOM 0 HG SER A 13 9.584 -11.686 -5.496 1.00 0.00 H new ATOM 197 N ALA A 14 4.756 -12.449 -4.293 1.00 0.00 N ATOM 198 CA ALA A 14 3.409 -12.193 -3.799 1.00 0.00 C ATOM 199 C ALA A 14 3.412 -11.821 -2.317 1.00 0.00 C ATOM 200 O ALA A 14 2.412 -11.319 -1.798 1.00 0.00 O ATOM 201 CB ALA A 14 2.530 -13.415 -4.040 1.00 0.00 C ATOM 0 H ALA A 14 5.179 -13.307 -3.939 1.00 0.00 H new ATOM 0 HA ALA A 14 3.004 -11.342 -4.347 1.00 0.00 H new ATOM 0 HB1 ALA A 14 1.524 -13.219 -3.669 1.00 0.00 H new ATOM 0 HB2 ALA A 14 2.488 -13.628 -5.108 1.00 0.00 H new ATOM 0 HB3 ALA A 14 2.949 -14.274 -3.515 1.00 0.00 H new ATOM 207 N GLU A 15 4.613 -11.805 -1.747 1.00 0.00 N ATOM 208 CA GLU A 15 4.784 -11.465 -0.341 1.00 0.00 C ATOM 209 C GLU A 15 5.031 -9.964 -0.190 1.00 0.00 C ATOM 210 O GLU A 15 6.157 -9.497 -0.360 1.00 0.00 O ATOM 211 CB GLU A 15 5.951 -12.281 0.201 1.00 0.00 C ATOM 212 CG GLU A 15 5.927 -13.753 -0.120 1.00 0.00 C ATOM 213 CD GLU A 15 7.220 -14.513 -0.006 1.00 0.00 C ATOM 214 OE1 GLU A 15 8.074 -14.278 0.831 1.00 0.00 O ATOM 215 OE2 GLU A 15 7.236 -15.518 -0.748 1.00 0.00 O ATOM 0 H GLU A 15 5.480 -12.023 -2.237 1.00 0.00 H new ATOM 0 HA GLU A 15 3.884 -11.702 0.226 1.00 0.00 H new ATOM 0 HB2 GLU A 15 6.877 -11.858 -0.189 1.00 0.00 H new ATOM 0 HB3 GLU A 15 5.979 -12.165 1.284 1.00 0.00 H new ATOM 0 HG2 GLU A 15 5.199 -14.228 0.538 1.00 0.00 H new ATOM 0 HG3 GLU A 15 5.559 -13.868 -1.139 1.00 0.00 H new ATOM 222 N LEU A 16 4.043 -9.290 0.391 1.00 0.00 N ATOM 223 CA LEU A 16 4.162 -7.880 0.722 1.00 0.00 C ATOM 224 C LEU A 16 3.990 -7.668 2.224 1.00 0.00 C ATOM 225 O LEU A 16 3.894 -8.629 2.986 1.00 0.00 O ATOM 226 CB LEU A 16 3.145 -7.104 -0.131 1.00 0.00 C ATOM 227 CG LEU A 16 3.111 -7.422 -1.617 1.00 0.00 C ATOM 228 CD1 LEU A 16 2.116 -6.530 -2.345 1.00 0.00 C ATOM 229 CD2 LEU A 16 4.510 -7.226 -2.190 1.00 0.00 C ATOM 0 H LEU A 16 3.146 -9.705 0.643 1.00 0.00 H new ATOM 0 HA LEU A 16 5.157 -7.500 0.488 1.00 0.00 H new ATOM 0 HB2 LEU A 16 2.151 -7.285 0.278 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.348 -6.039 -0.016 1.00 0.00 H new ATOM 0 HG LEU A 16 2.791 -8.455 -1.755 1.00 0.00 H new ATOM 0 HD11 LEU A 16 2.112 -6.779 -3.406 1.00 0.00 H new ATOM 0 HD12 LEU A 16 1.119 -6.685 -1.933 1.00 0.00 H new ATOM 0 HD13 LEU A 16 2.403 -5.486 -2.219 1.00 0.00 H new ATOM 0 HD21 LEU A 16 4.501 -7.451 -3.257 1.00 0.00 H new ATOM 0 HD22 LEU A 16 4.823 -6.193 -2.039 1.00 0.00 H new ATOM 0 HD23 LEU A 16 5.207 -7.894 -1.684 1.00 0.00 H new ATOM 241 N ILE A 17 4.214 -6.426 2.645 1.00 0.00 N ATOM 242 CA ILE A 17 4.155 -6.069 4.054 1.00 0.00 C ATOM 243 C ILE A 17 3.755 -4.605 4.216 1.00 0.00 C ATOM 244 O ILE A 17 4.252 -3.735 3.501 1.00 0.00 O ATOM 245 CB ILE A 17 5.533 -6.377 4.754 1.00 0.00 C ATOM 246 CG1 ILE A 17 6.683 -5.802 3.886 1.00 0.00 C ATOM 247 CG2 ILE A 17 5.725 -7.878 5.056 1.00 0.00 C ATOM 248 CD1 ILE A 17 8.100 -6.044 4.460 1.00 0.00 C ATOM 0 H ILE A 17 4.439 -5.648 2.024 1.00 0.00 H new ATOM 0 HA ILE A 17 3.392 -6.675 4.543 1.00 0.00 H new ATOM 0 HB ILE A 17 5.543 -5.887 5.728 1.00 0.00 H new ATOM 0 HG12 ILE A 17 6.627 -6.244 2.891 1.00 0.00 H new ATOM 0 HG13 ILE A 17 6.531 -4.729 3.767 1.00 0.00 H new ATOM 0 HG21 ILE A 17 6.691 -8.032 5.538 1.00 0.00 H new ATOM 0 HG22 ILE A 17 4.930 -8.220 5.719 1.00 0.00 H new ATOM 0 HG23 ILE A 17 5.690 -8.444 4.125 1.00 0.00 H new ATOM 0 HD11 ILE A 17 8.843 -5.610 3.791 1.00 0.00 H new ATOM 0 HD12 ILE A 17 8.179 -5.577 5.442 1.00 0.00 H new ATOM 0 HD13 ILE A 17 8.277 -7.116 4.552 1.00 0.00 H new ATOM 260 N TYR A 18 2.732 -4.383 5.033 1.00 0.00 N ATOM 261 CA TYR A 18 2.084 -3.082 5.125 1.00 0.00 C ATOM 262 C TYR A 18 2.622 -2.304 6.324 1.00 0.00 C ATOM 263 O TYR A 18 3.013 -2.897 7.330 1.00 0.00 O ATOM 264 CB TYR A 18 0.551 -3.231 5.212 1.00 0.00 C ATOM 265 CG TYR A 18 -0.194 -1.923 5.354 1.00 0.00 C ATOM 266 CD1 TYR A 18 0.225 -0.769 4.688 1.00 0.00 C ATOM 267 CD2 TYR A 18 -1.370 -1.858 6.103 1.00 0.00 C ATOM 268 CE1 TYR A 18 -0.520 0.409 4.742 1.00 0.00 C ATOM 269 CE2 TYR A 18 -2.107 -0.682 6.194 1.00 0.00 C ATOM 270 CZ TYR A 18 -1.686 0.446 5.505 1.00 0.00 C ATOM 271 OH TYR A 18 -2.379 1.610 5.699 1.00 0.00 O ATOM 0 H TYR A 18 2.332 -5.094 5.645 1.00 0.00 H new ATOM 0 HA TYR A 18 2.313 -2.522 4.218 1.00 0.00 H new ATOM 0 HB2 TYR A 18 0.196 -3.743 4.317 1.00 0.00 H new ATOM 0 HB3 TYR A 18 0.307 -3.869 6.062 1.00 0.00 H new ATOM 0 HD1 TYR A 18 1.144 -0.789 4.120 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -1.715 -2.740 6.623 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -0.197 1.284 4.198 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -3.002 -0.647 6.798 1.00 0.00 H new ATOM 0 HH TYR A 18 -3.165 1.434 6.258 1.00 0.00 H new ATOM 281 N ASP A 19 2.871 -1.017 6.096 1.00 0.00 N ATOM 282 CA ASP A 19 3.514 -0.167 7.080 1.00 0.00 C ATOM 283 C ASP A 19 2.492 0.843 7.644 1.00 0.00 C ATOM 284 O ASP A 19 2.247 1.908 7.060 1.00 0.00 O ATOM 285 CB ASP A 19 4.780 0.485 6.541 1.00 0.00 C ATOM 286 CG ASP A 19 5.816 0.769 7.612 1.00 0.00 C ATOM 287 OD1 ASP A 19 6.065 -0.069 8.492 1.00 0.00 O ATOM 288 OD2 ASP A 19 6.365 1.892 7.569 1.00 0.00 O ATOM 0 H ASP A 19 2.632 -0.541 5.226 1.00 0.00 H new ATOM 0 HA ASP A 19 3.855 -0.785 7.910 1.00 0.00 H new ATOM 0 HB2 ASP A 19 5.220 -0.164 5.784 1.00 0.00 H new ATOM 0 HB3 ASP A 19 4.516 1.419 6.045 1.00 0.00 H new ATOM 293 N PRO A 20 1.800 0.417 8.720 1.00 0.00 N ATOM 294 CA PRO A 20 0.627 1.152 9.258 1.00 0.00 C ATOM 295 C PRO A 20 0.956 2.569 9.722 1.00 0.00 C ATOM 296 O PRO A 20 0.063 3.340 10.068 1.00 0.00 O ATOM 297 CB PRO A 20 0.041 0.287 10.366 1.00 0.00 C ATOM 298 CG PRO A 20 0.731 -1.046 10.347 1.00 0.00 C ATOM 299 CD PRO A 20 1.966 -0.858 9.477 1.00 0.00 C ATOM 0 HA PRO A 20 -0.106 1.311 8.467 1.00 0.00 H new ATOM 0 HB2 PRO A 20 0.176 0.769 11.334 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -1.032 0.160 10.220 1.00 0.00 H new ATOM 0 HG2 PRO A 20 1.006 -1.359 11.354 1.00 0.00 H new ATOM 0 HG3 PRO A 20 0.079 -1.819 9.940 1.00 0.00 H new ATOM 0 HD2 PRO A 20 2.865 -0.823 10.092 1.00 0.00 H new ATOM 0 HD3 PRO A 20 2.082 -1.697 8.791 1.00 0.00 H new ATOM 307 N GLU A 21 2.250 2.833 9.866 1.00 0.00 N ATOM 308 CA GLU A 21 2.720 4.057 10.502 1.00 0.00 C ATOM 309 C GLU A 21 2.794 5.186 9.475 1.00 0.00 C ATOM 310 O GLU A 21 2.304 6.288 9.722 1.00 0.00 O ATOM 311 CB GLU A 21 4.084 3.770 11.119 1.00 0.00 C ATOM 312 CG GLU A 21 4.076 3.359 12.567 1.00 0.00 C ATOM 313 CD GLU A 21 5.357 3.504 13.340 1.00 0.00 C ATOM 314 OE1 GLU A 21 6.264 2.777 12.881 1.00 0.00 O ATOM 315 OE2 GLU A 21 5.452 4.122 14.386 1.00 0.00 O ATOM 0 H GLU A 21 2.995 2.212 9.549 1.00 0.00 H new ATOM 0 HA GLU A 21 2.031 4.378 11.283 1.00 0.00 H new ATOM 0 HB2 GLU A 21 4.565 2.981 10.540 1.00 0.00 H new ATOM 0 HB3 GLU A 21 4.702 4.662 11.018 1.00 0.00 H new ATOM 0 HG2 GLU A 21 3.308 3.941 13.077 1.00 0.00 H new ATOM 0 HG3 GLU A 21 3.770 2.314 12.618 1.00 0.00 H new ATOM 322 N ARG A 22 3.152 4.807 8.252 1.00 0.00 N ATOM 323 CA ARG A 22 3.118 5.718 7.119 1.00 0.00 C ATOM 324 C ARG A 22 1.871 5.468 6.272 1.00 0.00 C ATOM 325 O ARG A 22 1.505 6.294 5.437 1.00 0.00 O ATOM 326 CB ARG A 22 4.370 5.585 6.242 1.00 0.00 C ATOM 327 CG ARG A 22 5.504 6.532 6.610 1.00 0.00 C ATOM 328 CD ARG A 22 6.508 6.640 5.513 1.00 0.00 C ATOM 329 NE ARG A 22 7.658 7.446 5.900 1.00 0.00 N ATOM 330 CZ ARG A 22 8.592 7.024 6.755 1.00 0.00 C ATOM 331 NH1 ARG A 22 8.431 5.914 7.468 1.00 0.00 N ATOM 332 NH2 ARG A 22 9.686 7.764 6.940 1.00 0.00 N ATOM 0 H ARG A 22 3.471 3.866 8.022 1.00 0.00 H new ATOM 0 HA ARG A 22 3.091 6.731 7.520 1.00 0.00 H new ATOM 0 HB2 ARG A 22 4.735 4.560 6.305 1.00 0.00 H new ATOM 0 HB3 ARG A 22 4.090 5.760 5.203 1.00 0.00 H new ATOM 0 HG2 ARG A 22 5.097 7.519 6.830 1.00 0.00 H new ATOM 0 HG3 ARG A 22 5.993 6.179 7.518 1.00 0.00 H new ATOM 0 HD2 ARG A 22 6.844 5.642 5.230 1.00 0.00 H new ATOM 0 HD3 ARG A 22 6.037 7.079 4.633 1.00 0.00 H new ATOM 0 HE ARG A 22 7.754 8.378 5.498 1.00 0.00 H new ATOM 0 HH11 ARG A 22 7.578 5.363 7.368 1.00 0.00 H new ATOM 0 HH12 ARG A 22 9.160 5.613 8.115 1.00 0.00 H new ATOM 0 HH21 ARG A 22 9.801 8.640 6.431 1.00 0.00 H new ATOM 0 HH22 ARG A 22 10.408 7.453 7.590 1.00 0.00 H new ATOM 346 N GLY A 23 1.351 4.250 6.373 1.00 0.00 N ATOM 347 CA GLY A 23 0.327 3.769 5.455 1.00 0.00 C ATOM 348 C GLY A 23 0.950 3.375 4.120 1.00 0.00 C ATOM 349 O GLY A 23 0.357 3.580 3.063 1.00 0.00 O ATOM 0 H GLY A 23 1.624 3.574 7.087 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -0.187 2.912 5.890 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -0.423 4.544 5.298 1.00 0.00 H new ATOM 353 N GLU A 24 2.033 2.605 4.209 1.00 0.00 N ATOM 354 CA GLU A 24 2.781 2.206 3.022 1.00 0.00 C ATOM 355 C GLU A 24 2.851 0.682 2.936 1.00 0.00 C ATOM 356 O GLU A 24 3.454 0.035 3.792 1.00 0.00 O ATOM 357 CB GLU A 24 4.169 2.828 3.113 1.00 0.00 C ATOM 358 CG GLU A 24 4.899 2.997 1.808 1.00 0.00 C ATOM 359 CD GLU A 24 4.688 4.280 1.051 1.00 0.00 C ATOM 360 OE1 GLU A 24 4.847 5.282 1.780 1.00 0.00 O ATOM 361 OE2 GLU A 24 4.250 4.334 -0.084 1.00 0.00 O ATOM 0 H GLU A 24 2.409 2.247 5.087 1.00 0.00 H new ATOM 0 HA GLU A 24 2.288 2.556 2.115 1.00 0.00 H new ATOM 0 HB2 GLU A 24 4.078 3.806 3.586 1.00 0.00 H new ATOM 0 HB3 GLU A 24 4.780 2.211 3.772 1.00 0.00 H new ATOM 0 HG2 GLU A 24 5.966 2.895 2.005 1.00 0.00 H new ATOM 0 HG3 GLU A 24 4.615 2.172 1.155 1.00 0.00 H new ATOM 368 N ILE A 25 2.422 0.160 1.792 1.00 0.00 N ATOM 369 CA ILE A 25 2.639 -1.240 1.452 1.00 0.00 C ATOM 370 C ILE A 25 3.950 -1.405 0.691 1.00 0.00 C ATOM 371 O ILE A 25 4.213 -0.695 -0.276 1.00 0.00 O ATOM 372 CB ILE A 25 1.414 -1.797 0.631 1.00 0.00 C ATOM 373 CG1 ILE A 25 0.097 -1.319 1.296 1.00 0.00 C ATOM 374 CG2 ILE A 25 1.457 -3.331 0.465 1.00 0.00 C ATOM 375 CD1 ILE A 25 -0.280 0.151 0.986 1.00 0.00 C ATOM 0 H ILE A 25 1.919 0.690 1.081 1.00 0.00 H new ATOM 0 HA ILE A 25 2.716 -1.823 2.370 1.00 0.00 H new ATOM 0 HB ILE A 25 1.467 -1.397 -0.382 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -0.717 -1.967 0.969 1.00 0.00 H new ATOM 0 HG13 ILE A 25 0.185 -1.439 2.376 1.00 0.00 H new ATOM 0 HG21 ILE A 25 0.590 -3.659 -0.108 1.00 0.00 H new ATOM 0 HG22 ILE A 25 2.368 -3.615 -0.061 1.00 0.00 H new ATOM 0 HG23 ILE A 25 1.443 -3.804 1.447 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -1.213 0.401 1.490 1.00 0.00 H new ATOM 0 HD12 ILE A 25 0.512 0.812 1.339 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -0.404 0.276 -0.090 1.00 0.00 H new ATOM 387 N VAL A 26 4.675 -2.468 1.038 1.00 0.00 N ATOM 388 CA VAL A 26 5.992 -2.708 0.464 1.00 0.00 C ATOM 389 C VAL A 26 6.106 -4.165 0.007 1.00 0.00 C ATOM 390 O VAL A 26 5.346 -5.019 0.464 1.00 0.00 O ATOM 391 CB VAL A 26 7.102 -2.297 1.450 1.00 0.00 C ATOM 392 CG1 VAL A 26 8.471 -2.206 0.784 1.00 0.00 C ATOM 393 CG2 VAL A 26 6.768 -1.004 2.176 1.00 0.00 C ATOM 0 H VAL A 26 4.372 -3.172 1.711 1.00 0.00 H new ATOM 0 HA VAL A 26 6.123 -2.083 -0.420 1.00 0.00 H new ATOM 0 HB VAL A 26 7.155 -3.094 2.192 1.00 0.00 H new ATOM 0 HG11 VAL A 26 9.216 -1.913 1.523 1.00 0.00 H new ATOM 0 HG12 VAL A 26 8.737 -3.177 0.365 1.00 0.00 H new ATOM 0 HG13 VAL A 26 8.439 -1.463 -0.013 1.00 0.00 H new ATOM 0 HG21 VAL A 26 7.578 -0.752 2.861 1.00 0.00 H new ATOM 0 HG22 VAL A 26 6.643 -0.201 1.450 1.00 0.00 H new ATOM 0 HG23 VAL A 26 5.843 -1.131 2.739 1.00 0.00 H new ATOM 403 N CYS A 27 7.259 -4.464 -0.585 1.00 0.00 N ATOM 404 CA CYS A 27 7.643 -5.836 -0.886 1.00 0.00 C ATOM 405 C CYS A 27 8.541 -6.383 0.223 1.00 0.00 C ATOM 406 O CYS A 27 9.538 -5.760 0.585 1.00 0.00 O ATOM 407 CB CYS A 27 8.307 -5.926 -2.254 1.00 0.00 C ATOM 408 SG CYS A 27 8.545 -7.603 -2.889 1.00 0.00 S ATOM 0 H CYS A 27 7.948 -3.766 -0.867 1.00 0.00 H new ATOM 0 HA CYS A 27 6.747 -6.455 -0.926 1.00 0.00 H new ATOM 0 HB2 CYS A 27 7.705 -5.366 -2.970 1.00 0.00 H new ATOM 0 HB3 CYS A 27 9.278 -5.434 -2.201 1.00 0.00 H new ATOM 0 HG CYS A 27 8.249 -7.634 -4.155 1.00 0.00 H new ATOM 413 N ALA A 28 8.298 -7.640 0.576 1.00 0.00 N ATOM 414 CA ALA A 28 9.193 -8.386 1.448 1.00 0.00 C ATOM 415 C ALA A 28 10.150 -9.240 0.624 1.00 0.00 C ATOM 416 O ALA A 28 10.646 -10.264 1.086 1.00 0.00 O ATOM 417 CB ALA A 28 8.389 -9.248 2.418 1.00 0.00 C ATOM 0 H ALA A 28 7.481 -8.166 0.268 1.00 0.00 H new ATOM 0 HA ALA A 28 9.786 -7.680 2.030 1.00 0.00 H new ATOM 0 HB1 ALA A 28 9.071 -9.801 3.064 1.00 0.00 H new ATOM 0 HB2 ALA A 28 7.749 -8.610 3.027 1.00 0.00 H new ATOM 0 HB3 ALA A 28 7.773 -9.950 1.856 1.00 0.00 H new ATOM 423 N LYS A 29 10.358 -8.822 -0.622 1.00 0.00 N ATOM 424 CA LYS A 29 11.380 -9.426 -1.468 1.00 0.00 C ATOM 425 C LYS A 29 12.404 -8.383 -1.896 1.00 0.00 C ATOM 426 O LYS A 29 13.539 -8.379 -1.423 1.00 0.00 O ATOM 427 CB LYS A 29 10.781 -10.089 -2.707 1.00 0.00 C ATOM 428 CG LYS A 29 11.369 -11.465 -3.022 1.00 0.00 C ATOM 429 CD LYS A 29 11.361 -12.404 -1.831 1.00 0.00 C ATOM 430 CE LYS A 29 11.687 -13.804 -2.142 1.00 0.00 C ATOM 431 NZ LYS A 29 12.804 -14.302 -1.299 1.00 0.00 N ATOM 0 H LYS A 29 9.833 -8.069 -1.066 1.00 0.00 H new ATOM 0 HA LYS A 29 11.869 -10.198 -0.874 1.00 0.00 H new ATOM 0 HB2 LYS A 29 9.704 -10.188 -2.569 1.00 0.00 H new ATOM 0 HB3 LYS A 29 10.933 -9.435 -3.566 1.00 0.00 H new ATOM 0 HG2 LYS A 29 10.803 -11.917 -3.837 1.00 0.00 H new ATOM 0 HG3 LYS A 29 12.393 -11.343 -3.374 1.00 0.00 H new ATOM 0 HD2 LYS A 29 12.073 -12.036 -1.092 1.00 0.00 H new ATOM 0 HD3 LYS A 29 10.375 -12.370 -1.367 1.00 0.00 H new ATOM 0 HE2 LYS A 29 10.806 -14.427 -1.986 1.00 0.00 H new ATOM 0 HE3 LYS A 29 11.957 -13.891 -3.194 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 13.009 -15.292 -1.543 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 13.651 -13.722 -1.466 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 12.536 -14.241 -0.296 1.00 0.00 H new ATOM 445 N CYS A 30 11.951 -7.425 -2.705 1.00 0.00 N ATOM 446 CA CYS A 30 12.866 -6.517 -3.382 1.00 0.00 C ATOM 447 C CYS A 30 13.008 -5.199 -2.633 1.00 0.00 C ATOM 448 O CYS A 30 13.757 -4.315 -3.060 1.00 0.00 O ATOM 449 CB CYS A 30 12.491 -6.321 -4.844 1.00 0.00 C ATOM 450 SG CYS A 30 10.849 -5.632 -5.144 1.00 0.00 S ATOM 0 H CYS A 30 10.964 -7.261 -2.904 1.00 0.00 H new ATOM 0 HA CYS A 30 13.851 -6.984 -3.377 1.00 0.00 H new ATOM 0 HB2 CYS A 30 13.230 -5.666 -5.305 1.00 0.00 H new ATOM 0 HB3 CYS A 30 12.559 -7.284 -5.350 1.00 0.00 H new ATOM 0 HG CYS A 30 9.977 -6.253 -4.407 1.00 0.00 H new ATOM 455 N GLY A 31 12.073 -4.969 -1.707 1.00 0.00 N ATOM 456 CA GLY A 31 12.083 -3.751 -0.910 1.00 0.00 C ATOM 457 C GLY A 31 11.079 -2.728 -1.440 1.00 0.00 C ATOM 458 O GLY A 31 11.062 -1.583 -0.977 1.00 0.00 O ATOM 0 H GLY A 31 11.307 -5.608 -1.496 1.00 0.00 H new ATOM 0 HA2 GLY A 31 11.847 -3.991 0.127 1.00 0.00 H new ATOM 0 HA3 GLY A 31 13.083 -3.318 -0.917 1.00 0.00 H new ATOM 462 N TYR A 32 10.571 -3.029 -2.637 1.00 0.00 N ATOM 463 CA TYR A 32 9.777 -2.075 -3.399 1.00 0.00 C ATOM 464 C TYR A 32 8.468 -1.779 -2.664 1.00 0.00 C ATOM 465 O TYR A 32 7.666 -2.685 -2.437 1.00 0.00 O ATOM 466 CB TYR A 32 9.510 -2.580 -4.828 1.00 0.00 C ATOM 467 CG TYR A 32 8.603 -1.698 -5.655 1.00 0.00 C ATOM 468 CD1 TYR A 32 8.876 -0.341 -5.839 1.00 0.00 C ATOM 469 CD2 TYR A 32 7.490 -2.238 -6.300 1.00 0.00 C ATOM 470 CE1 TYR A 32 8.041 0.466 -6.611 1.00 0.00 C ATOM 471 CE2 TYR A 32 6.636 -1.442 -7.058 1.00 0.00 C ATOM 472 CZ TYR A 32 6.906 -0.089 -7.200 1.00 0.00 C ATOM 473 OH TYR A 32 6.023 0.670 -7.918 1.00 0.00 O ATOM 0 H TYR A 32 10.699 -3.930 -3.097 1.00 0.00 H new ATOM 0 HA TYR A 32 10.345 -1.149 -3.487 1.00 0.00 H new ATOM 0 HB2 TYR A 32 10.464 -2.683 -5.346 1.00 0.00 H new ATOM 0 HB3 TYR A 32 9.070 -3.576 -4.770 1.00 0.00 H new ATOM 0 HD1 TYR A 32 9.750 0.092 -5.375 1.00 0.00 H new ATOM 0 HD2 TYR A 32 7.287 -3.295 -6.209 1.00 0.00 H new ATOM 0 HE1 TYR A 32 8.272 1.512 -6.751 1.00 0.00 H new ATOM 0 HE2 TYR A 32 5.768 -1.875 -7.533 1.00 0.00 H new ATOM 0 HH TYR A 32 5.297 0.101 -8.249 1.00 0.00 H new ATOM 483 N VAL A 33 8.164 -0.489 -2.543 1.00 0.00 N ATOM 484 CA VAL A 33 6.831 -0.043 -2.169 1.00 0.00 C ATOM 485 C VAL A 33 5.810 -0.503 -3.214 1.00 0.00 C ATOM 486 O VAL A 33 6.147 -0.655 -4.388 1.00 0.00 O ATOM 487 CB VAL A 33 6.804 1.479 -1.928 1.00 0.00 C ATOM 488 CG1 VAL A 33 5.405 1.997 -1.609 1.00 0.00 C ATOM 489 CG2 VAL A 33 7.791 1.895 -0.849 1.00 0.00 C ATOM 0 H VAL A 33 8.830 0.267 -2.700 1.00 0.00 H new ATOM 0 HA VAL A 33 6.550 -0.503 -1.222 1.00 0.00 H new ATOM 0 HB VAL A 33 7.112 1.940 -2.867 1.00 0.00 H new ATOM 0 HG11 VAL A 33 5.444 3.074 -1.448 1.00 0.00 H new ATOM 0 HG12 VAL A 33 4.737 1.778 -2.442 1.00 0.00 H new ATOM 0 HG13 VAL A 33 5.033 1.509 -0.708 1.00 0.00 H new ATOM 0 HG21 VAL A 33 7.742 2.975 -0.708 1.00 0.00 H new ATOM 0 HG22 VAL A 33 7.539 1.395 0.086 1.00 0.00 H new ATOM 0 HG23 VAL A 33 8.800 1.614 -1.151 1.00 0.00 H new ATOM 499 N ILE A 34 4.542 -0.365 -2.837 1.00 0.00 N ATOM 500 CA ILE A 34 3.434 -0.627 -3.746 1.00 0.00 C ATOM 501 C ILE A 34 2.641 0.658 -3.981 1.00 0.00 C ATOM 502 O ILE A 34 2.912 1.394 -4.930 1.00 0.00 O ATOM 503 CB ILE A 34 2.532 -1.779 -3.159 1.00 0.00 C ATOM 504 CG1 ILE A 34 3.370 -3.084 -3.085 1.00 0.00 C ATOM 505 CG2 ILE A 34 1.211 -1.972 -3.930 1.00 0.00 C ATOM 506 CD1 ILE A 34 3.751 -3.680 -4.462 1.00 0.00 C ATOM 0 H ILE A 34 4.257 -0.072 -1.903 1.00 0.00 H new ATOM 0 HA ILE A 34 3.813 -0.960 -4.712 1.00 0.00 H new ATOM 0 HB ILE A 34 2.221 -1.493 -2.154 1.00 0.00 H new ATOM 0 HG12 ILE A 34 4.283 -2.883 -2.525 1.00 0.00 H new ATOM 0 HG13 ILE A 34 2.809 -3.830 -2.523 1.00 0.00 H new ATOM 0 HG21 ILE A 34 0.638 -2.780 -3.474 1.00 0.00 H new ATOM 0 HG22 ILE A 34 0.630 -1.050 -3.894 1.00 0.00 H new ATOM 0 HG23 ILE A 34 1.429 -2.223 -4.968 1.00 0.00 H new ATOM 0 HD11 ILE A 34 4.335 -4.589 -4.316 1.00 0.00 H new ATOM 0 HD12 ILE A 34 2.845 -3.916 -5.019 1.00 0.00 H new ATOM 0 HD13 ILE A 34 4.342 -2.955 -5.021 1.00 0.00 H new ATOM 518 N GLU A 35 1.835 1.015 -2.988 1.00 0.00 N ATOM 519 CA GLU A 35 1.272 2.359 -2.895 1.00 0.00 C ATOM 520 C GLU A 35 1.303 2.838 -1.443 1.00 0.00 C ATOM 521 O GLU A 35 1.759 2.118 -0.556 1.00 0.00 O ATOM 522 CB GLU A 35 -0.148 2.310 -3.442 1.00 0.00 C ATOM 523 CG GLU A 35 -0.323 2.786 -4.861 1.00 0.00 C ATOM 524 CD GLU A 35 0.107 1.860 -5.964 1.00 0.00 C ATOM 525 OE1 GLU A 35 -0.317 0.698 -5.791 1.00 0.00 O ATOM 526 OE2 GLU A 35 0.905 2.164 -6.834 1.00 0.00 O ATOM 0 H GLU A 35 1.555 0.390 -2.232 1.00 0.00 H new ATOM 0 HA GLU A 35 1.857 3.069 -3.480 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -0.507 1.283 -3.377 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -0.787 2.912 -2.796 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -1.377 3.019 -5.010 1.00 0.00 H new ATOM 0 HG3 GLU A 35 0.228 3.720 -4.972 1.00 0.00 H new