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 109:sc= -1.87! USER MOD Set 1.2: A 11 CYS SG : rot -54:sc= 0.149 USER MOD Set 1.3: A 13 SER OG : rot 99:sc= 0.937 USER MOD Set 1.4: A 27 CYS SG : rot 138:sc= 0.533 USER MOD Set 1.5: A 30 CYS SG : rot -43:sc= -0.188 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ -153:sc= 0.281 (180deg=0.0687) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 111 N VAL A 7 -0.123 -7.861 -5.266 1.00 0.00 N ATOM 112 CA VAL A 7 1.154 -8.553 -5.343 1.00 0.00 C ATOM 113 C VAL A 7 2.297 -7.537 -5.451 1.00 0.00 C ATOM 114 O VAL A 7 2.056 -6.330 -5.446 1.00 0.00 O ATOM 115 CB VAL A 7 1.148 -9.569 -6.504 1.00 0.00 C ATOM 116 CG1 VAL A 7 0.044 -10.609 -6.366 1.00 0.00 C ATOM 117 CG2 VAL A 7 1.074 -8.875 -7.855 1.00 0.00 C ATOM 0 HA VAL A 7 1.316 -9.123 -4.428 1.00 0.00 H new ATOM 0 HB VAL A 7 2.097 -10.102 -6.448 1.00 0.00 H new ATOM 0 HG11 VAL A 7 0.086 -11.298 -7.209 1.00 0.00 H new ATOM 0 HG12 VAL A 7 0.180 -11.163 -5.437 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -0.925 -10.111 -6.352 1.00 0.00 H new ATOM 0 HG21 VAL A 7 1.072 -9.622 -8.648 1.00 0.00 H new ATOM 0 HG22 VAL A 7 0.160 -8.284 -7.911 1.00 0.00 H new ATOM 0 HG23 VAL A 7 1.937 -8.220 -7.976 1.00 0.00 H new ATOM 127 N CYS A 8 3.445 -8.043 -5.900 1.00 0.00 N ATOM 128 CA CYS A 8 4.525 -7.211 -6.395 1.00 0.00 C ATOM 129 C CYS A 8 4.492 -7.192 -7.946 1.00 0.00 C ATOM 130 O CYS A 8 5.085 -8.068 -8.600 1.00 0.00 O ATOM 131 CB CYS A 8 5.882 -7.689 -5.897 1.00 0.00 C ATOM 132 SG CYS A 8 7.233 -6.510 -6.153 1.00 0.00 S ATOM 0 H CYS A 8 3.646 -9.043 -5.928 1.00 0.00 H new ATOM 0 HA CYS A 8 4.380 -6.201 -6.013 1.00 0.00 H new ATOM 0 HB2 CYS A 8 5.807 -7.911 -4.832 1.00 0.00 H new ATOM 0 HB3 CYS A 8 6.131 -8.623 -6.400 1.00 0.00 H new ATOM 0 HG CYS A 8 7.596 -6.011 -5.009 1.00 0.00 H new ATOM 137 N PRO A 9 4.194 -5.976 -8.468 1.00 0.00 N ATOM 138 CA PRO A 9 4.353 -5.662 -9.907 1.00 0.00 C ATOM 139 C PRO A 9 5.806 -5.622 -10.376 1.00 0.00 C ATOM 140 O PRO A 9 6.076 -5.345 -11.545 1.00 0.00 O ATOM 141 CB PRO A 9 3.619 -4.347 -10.150 1.00 0.00 C ATOM 142 CG PRO A 9 2.821 -4.015 -8.923 1.00 0.00 C ATOM 143 CD PRO A 9 3.364 -4.912 -7.820 1.00 0.00 C ATOM 0 HA PRO A 9 3.923 -6.464 -10.506 1.00 0.00 H new ATOM 0 HB2 PRO A 9 4.331 -3.550 -10.367 1.00 0.00 H new ATOM 0 HB3 PRO A 9 2.964 -4.433 -11.017 1.00 0.00 H new ATOM 0 HG2 PRO A 9 2.928 -2.963 -8.660 1.00 0.00 H new ATOM 0 HG3 PRO A 9 1.759 -4.196 -9.087 1.00 0.00 H new ATOM 0 HD2 PRO A 9 3.964 -4.334 -7.117 1.00 0.00 H new ATOM 0 HD3 PRO A 9 2.547 -5.357 -7.252 1.00 0.00 H new ATOM 151 N ALA A 10 6.709 -5.597 -9.396 1.00 0.00 N ATOM 152 CA ALA A 10 8.134 -5.498 -9.676 1.00 0.00 C ATOM 153 C ALA A 10 8.719 -6.876 -9.963 1.00 0.00 C ATOM 154 O ALA A 10 8.987 -7.222 -11.112 1.00 0.00 O ATOM 155 CB ALA A 10 8.863 -4.810 -8.530 1.00 0.00 C ATOM 0 H ALA A 10 6.476 -5.644 -8.404 1.00 0.00 H new ATOM 0 HA ALA A 10 8.271 -4.885 -10.567 1.00 0.00 H new ATOM 0 HB1 ALA A 10 9.926 -4.747 -8.761 1.00 0.00 H new ATOM 0 HB2 ALA A 10 8.461 -3.806 -8.394 1.00 0.00 H new ATOM 0 HB3 ALA A 10 8.724 -5.384 -7.614 1.00 0.00 H new ATOM 161 N CYS A 11 8.906 -7.663 -8.902 1.00 0.00 N ATOM 162 CA CYS A 11 9.773 -8.834 -8.981 1.00 0.00 C ATOM 163 C CYS A 11 9.001 -10.080 -9.390 1.00 0.00 C ATOM 164 O CYS A 11 9.577 -11.170 -9.490 1.00 0.00 O ATOM 165 CB CYS A 11 10.605 -9.016 -7.726 1.00 0.00 C ATOM 166 SG CYS A 11 9.719 -9.412 -6.208 1.00 0.00 S ATOM 0 H CYS A 11 8.474 -7.512 -7.990 1.00 0.00 H new ATOM 0 HA CYS A 11 10.493 -8.656 -9.779 1.00 0.00 H new ATOM 0 HB2 CYS A 11 11.330 -9.809 -7.912 1.00 0.00 H new ATOM 0 HB3 CYS A 11 11.171 -8.100 -7.559 1.00 0.00 H new ATOM 0 HG CYS A 11 8.799 -8.518 -5.996 1.00 0.00 H new ATOM 171 N GLU A 12 7.679 -9.968 -9.418 1.00 0.00 N ATOM 172 CA GLU A 12 6.792 -11.128 -9.356 1.00 0.00 C ATOM 173 C GLU A 12 7.025 -11.902 -8.064 1.00 0.00 C ATOM 174 O GLU A 12 7.467 -13.048 -8.064 1.00 0.00 O ATOM 175 CB GLU A 12 7.020 -11.970 -10.600 1.00 0.00 C ATOM 176 CG GLU A 12 6.753 -11.289 -11.917 1.00 0.00 C ATOM 177 CD GLU A 12 6.153 -12.115 -13.020 1.00 0.00 C ATOM 178 OE1 GLU A 12 4.934 -12.323 -12.840 1.00 0.00 O ATOM 179 OE2 GLU A 12 6.808 -12.658 -13.894 1.00 0.00 O ATOM 0 H GLU A 12 7.191 -9.075 -9.484 1.00 0.00 H new ATOM 0 HA GLU A 12 5.747 -10.820 -9.341 1.00 0.00 H new ATOM 0 HB2 GLU A 12 8.054 -12.316 -10.596 1.00 0.00 H new ATOM 0 HB3 GLU A 12 6.387 -12.855 -10.536 1.00 0.00 H new ATOM 0 HG2 GLU A 12 6.089 -10.445 -11.730 1.00 0.00 H new ATOM 0 HG3 GLU A 12 7.695 -10.878 -12.280 1.00 0.00 H new ATOM 186 N SER A 13 6.719 -11.248 -6.944 1.00 0.00 N ATOM 187 CA SER A 13 6.549 -11.945 -5.673 1.00 0.00 C ATOM 188 C SER A 13 5.308 -11.429 -4.951 1.00 0.00 C ATOM 189 O SER A 13 4.888 -10.290 -5.152 1.00 0.00 O ATOM 190 CB SER A 13 7.787 -11.826 -4.797 1.00 0.00 C ATOM 191 OG SER A 13 8.931 -12.362 -5.439 1.00 0.00 O ATOM 0 H SER A 13 6.584 -10.238 -6.893 1.00 0.00 H new ATOM 0 HA SER A 13 6.410 -13.005 -5.884 1.00 0.00 H new ATOM 0 HB2 SER A 13 7.963 -10.778 -4.554 1.00 0.00 H new ATOM 0 HB3 SER A 13 7.619 -12.348 -3.855 1.00 0.00 H new ATOM 0 HG SER A 13 9.457 -11.634 -5.832 1.00 0.00 H new ATOM 197 N ALA A 14 4.662 -12.328 -4.218 1.00 0.00 N ATOM 198 CA ALA A 14 3.369 -12.044 -3.610 1.00 0.00 C ATOM 199 C ALA A 14 3.521 -11.547 -2.171 1.00 0.00 C ATOM 200 O ALA A 14 2.523 -11.236 -1.513 1.00 0.00 O ATOM 201 CB ALA A 14 2.492 -13.290 -3.651 1.00 0.00 C ATOM 0 H ALA A 14 5.016 -13.266 -4.030 1.00 0.00 H new ATOM 0 HA ALA A 14 2.893 -11.249 -4.184 1.00 0.00 H new ATOM 0 HB1 ALA A 14 1.527 -13.071 -3.195 1.00 0.00 H new ATOM 0 HB2 ALA A 14 2.343 -13.596 -4.686 1.00 0.00 H new ATOM 0 HB3 ALA A 14 2.979 -14.096 -3.101 1.00 0.00 H new ATOM 207 N GLU A 15 4.705 -11.790 -1.620 1.00 0.00 N ATOM 208 CA GLU A 15 4.988 -11.462 -0.230 1.00 0.00 C ATOM 209 C GLU A 15 5.273 -9.965 -0.089 1.00 0.00 C ATOM 210 O GLU A 15 6.367 -9.509 -0.422 1.00 0.00 O ATOM 211 CB GLU A 15 6.178 -12.301 0.220 1.00 0.00 C ATOM 212 CG GLU A 15 6.103 -13.770 -0.099 1.00 0.00 C ATOM 213 CD GLU A 15 6.155 -14.738 1.051 1.00 0.00 C ATOM 214 OE1 GLU A 15 5.996 -14.418 2.216 1.00 0.00 O ATOM 215 OE2 GLU A 15 6.203 -15.925 0.661 1.00 0.00 O ATOM 0 H GLU A 15 5.487 -12.215 -2.119 1.00 0.00 H new ATOM 0 HA GLU A 15 4.128 -11.687 0.401 1.00 0.00 H new ATOM 0 HB2 GLU A 15 7.079 -11.895 -0.239 1.00 0.00 H new ATOM 0 HB3 GLU A 15 6.291 -12.188 1.298 1.00 0.00 H new ATOM 0 HG2 GLU A 15 5.177 -13.948 -0.646 1.00 0.00 H new ATOM 0 HG3 GLU A 15 6.923 -14.009 -0.776 1.00 0.00 H new ATOM 222 N LEU A 16 4.435 -9.317 0.719 1.00 0.00 N ATOM 223 CA LEU A 16 4.601 -7.901 1.013 1.00 0.00 C ATOM 224 C LEU A 16 4.530 -7.660 2.519 1.00 0.00 C ATOM 225 O LEU A 16 4.616 -8.599 3.310 1.00 0.00 O ATOM 226 CB LEU A 16 3.545 -7.124 0.211 1.00 0.00 C ATOM 227 CG LEU A 16 3.448 -7.435 -1.273 1.00 0.00 C ATOM 228 CD1 LEU A 16 2.421 -6.542 -1.955 1.00 0.00 C ATOM 229 CD2 LEU A 16 4.823 -7.231 -1.904 1.00 0.00 C ATOM 0 H LEU A 16 3.636 -9.753 1.180 1.00 0.00 H new ATOM 0 HA LEU A 16 5.584 -7.542 0.708 1.00 0.00 H new ATOM 0 HB2 LEU A 16 2.570 -7.311 0.662 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.749 -6.059 0.323 1.00 0.00 H new ATOM 0 HG LEU A 16 3.124 -8.468 -1.402 1.00 0.00 H new ATOM 0 HD11 LEU A 16 2.373 -6.787 -3.016 1.00 0.00 H new ATOM 0 HD12 LEU A 16 1.443 -6.701 -1.501 1.00 0.00 H new ATOM 0 HD13 LEU A 16 2.711 -5.498 -1.836 1.00 0.00 H new ATOM 0 HD21 LEU A 16 4.770 -7.451 -2.970 1.00 0.00 H new ATOM 0 HD22 LEU A 16 5.139 -6.198 -1.761 1.00 0.00 H new ATOM 0 HD23 LEU A 16 5.543 -7.899 -1.431 1.00 0.00 H new ATOM 241 N ILE A 17 4.633 -6.386 2.888 1.00 0.00 N ATOM 242 CA ILE A 17 4.661 -5.990 4.287 1.00 0.00 C ATOM 243 C ILE A 17 4.183 -4.548 4.443 1.00 0.00 C ATOM 244 O ILE A 17 4.556 -3.675 3.662 1.00 0.00 O ATOM 245 CB ILE A 17 6.106 -6.192 4.883 1.00 0.00 C ATOM 246 CG1 ILE A 17 7.151 -5.653 3.873 1.00 0.00 C ATOM 247 CG2 ILE A 17 6.384 -7.656 5.286 1.00 0.00 C ATOM 248 CD1 ILE A 17 8.624 -5.908 4.278 1.00 0.00 C ATOM 0 H ILE A 17 4.699 -5.609 2.231 1.00 0.00 H new ATOM 0 HA ILE A 17 3.978 -6.626 4.850 1.00 0.00 H new ATOM 0 HB ILE A 17 6.181 -5.623 5.809 1.00 0.00 H new ATOM 0 HG12 ILE A 17 6.970 -6.112 2.901 1.00 0.00 H new ATOM 0 HG13 ILE A 17 7.001 -4.580 3.751 1.00 0.00 H new ATOM 0 HG21 ILE A 17 7.393 -7.737 5.690 1.00 0.00 H new ATOM 0 HG22 ILE A 17 5.664 -7.968 6.043 1.00 0.00 H new ATOM 0 HG23 ILE A 17 6.291 -8.298 4.410 1.00 0.00 H new ATOM 0 HD11 ILE A 17 9.287 -5.499 3.516 1.00 0.00 H new ATOM 0 HD12 ILE A 17 8.828 -5.425 5.234 1.00 0.00 H new ATOM 0 HD13 ILE A 17 8.796 -6.980 4.370 1.00 0.00 H new ATOM 260 N TYR A 18 3.229 -4.360 5.348 1.00 0.00 N ATOM 261 CA TYR A 18 2.481 -3.113 5.433 1.00 0.00 C ATOM 262 C TYR A 18 3.133 -2.171 6.441 1.00 0.00 C ATOM 263 O TYR A 18 3.442 -2.565 7.563 1.00 0.00 O ATOM 264 CB TYR A 18 1.005 -3.376 5.801 1.00 0.00 C ATOM 265 CG TYR A 18 0.039 -2.343 5.270 1.00 0.00 C ATOM 266 CD1 TYR A 18 -0.157 -1.124 5.923 1.00 0.00 C ATOM 267 CD2 TYR A 18 -0.765 -2.631 4.165 1.00 0.00 C ATOM 268 CE1 TYR A 18 -1.114 -0.211 5.482 1.00 0.00 C ATOM 269 CE2 TYR A 18 -1.731 -1.736 3.718 1.00 0.00 C ATOM 270 CZ TYR A 18 -1.886 -0.517 4.364 1.00 0.00 C ATOM 271 OH TYR A 18 -2.796 0.367 3.853 1.00 0.00 O ATOM 0 H TYR A 18 2.955 -5.061 6.037 1.00 0.00 H new ATOM 0 HA TYR A 18 2.499 -2.636 4.453 1.00 0.00 H new ATOM 0 HB2 TYR A 18 0.717 -4.356 5.420 1.00 0.00 H new ATOM 0 HB3 TYR A 18 0.915 -3.417 6.887 1.00 0.00 H new ATOM 0 HD1 TYR A 18 0.445 -0.884 6.787 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -0.634 -3.569 3.646 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -1.255 0.725 6.002 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -2.356 -1.988 2.874 1.00 0.00 H new ATOM 0 HH TYR A 18 -3.234 -0.030 3.072 1.00 0.00 H new ATOM 281 N ASP A 19 3.190 -0.895 6.073 1.00 0.00 N ATOM 282 CA ASP A 19 3.610 0.155 6.984 1.00 0.00 C ATOM 283 C ASP A 19 2.389 0.998 7.408 1.00 0.00 C ATOM 284 O ASP A 19 2.018 1.977 6.745 1.00 0.00 O ATOM 285 CB ASP A 19 4.756 0.985 6.420 1.00 0.00 C ATOM 286 CG ASP A 19 5.904 1.173 7.395 1.00 0.00 C ATOM 287 OD1 ASP A 19 5.780 1.907 8.385 1.00 0.00 O ATOM 288 OD2 ASP A 19 6.972 0.590 7.109 1.00 0.00 O ATOM 0 H ASP A 19 2.947 -0.565 5.139 1.00 0.00 H new ATOM 0 HA ASP A 19 4.019 -0.304 7.884 1.00 0.00 H new ATOM 0 HB2 ASP A 19 5.132 0.505 5.517 1.00 0.00 H new ATOM 0 HB3 ASP A 19 4.375 1.963 6.126 1.00 0.00 H new ATOM 293 N PRO A 20 1.708 0.526 8.470 1.00 0.00 N ATOM 294 CA PRO A 20 0.402 1.089 8.895 1.00 0.00 C ATOM 295 C PRO A 20 0.463 2.574 9.246 1.00 0.00 C ATOM 296 O PRO A 20 -0.565 3.205 9.487 1.00 0.00 O ATOM 297 CB PRO A 20 -0.089 0.227 10.051 1.00 0.00 C ATOM 298 CG PRO A 20 1.018 -0.703 10.457 1.00 0.00 C ATOM 299 CD PRO A 20 2.030 -0.658 9.319 1.00 0.00 C ATOM 0 HA PRO A 20 -0.304 1.057 8.065 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -0.384 0.854 10.892 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -0.970 -0.341 9.752 1.00 0.00 H new ATOM 0 HG2 PRO A 20 1.471 -0.387 11.397 1.00 0.00 H new ATOM 0 HG3 PRO A 20 0.644 -1.715 10.609 1.00 0.00 H new ATOM 0 HD2 PRO A 20 3.044 -0.582 9.712 1.00 0.00 H new ATOM 0 HD3 PRO A 20 1.984 -1.574 8.730 1.00 0.00 H new ATOM 307 N GLU A 21 1.681 3.034 9.522 1.00 0.00 N ATOM 308 CA GLU A 21 1.908 4.435 9.855 1.00 0.00 C ATOM 309 C GLU A 21 1.653 5.313 8.629 1.00 0.00 C ATOM 310 O GLU A 21 0.697 6.087 8.601 1.00 0.00 O ATOM 311 CB GLU A 21 3.340 4.572 10.354 1.00 0.00 C ATOM 312 CG GLU A 21 3.659 3.853 11.638 1.00 0.00 C ATOM 313 CD GLU A 21 4.290 4.651 12.746 1.00 0.00 C ATOM 314 OE1 GLU A 21 5.311 5.303 12.618 1.00 0.00 O ATOM 315 OE2 GLU A 21 3.558 4.703 13.758 1.00 0.00 O ATOM 0 H GLU A 21 2.523 2.458 9.521 1.00 0.00 H new ATOM 0 HA GLU A 21 1.222 4.765 10.635 1.00 0.00 H new ATOM 0 HB2 GLU A 21 4.012 4.205 9.578 1.00 0.00 H new ATOM 0 HB3 GLU A 21 3.558 5.631 10.489 1.00 0.00 H new ATOM 0 HG2 GLU A 21 2.734 3.421 12.020 1.00 0.00 H new ATOM 0 HG3 GLU A 21 4.324 3.023 11.401 1.00 0.00 H new ATOM 322 N ARG A 22 2.341 4.969 7.543 1.00 0.00 N ATOM 323 CA ARG A 22 2.204 5.697 6.291 1.00 0.00 C ATOM 324 C ARG A 22 1.013 5.170 5.495 1.00 0.00 C ATOM 325 O ARG A 22 0.589 5.783 4.517 1.00 0.00 O ATOM 326 CB ARG A 22 3.476 5.604 5.438 1.00 0.00 C ATOM 327 CG ARG A 22 4.533 6.653 5.757 1.00 0.00 C ATOM 328 CD ARG A 22 5.341 6.273 6.952 1.00 0.00 C ATOM 329 NE ARG A 22 6.682 6.835 6.908 1.00 0.00 N ATOM 330 CZ ARG A 22 7.259 7.439 7.949 1.00 0.00 C ATOM 331 NH1 ARG A 22 6.719 7.394 9.164 1.00 0.00 N ATOM 332 NH2 ARG A 22 8.429 8.054 7.781 1.00 0.00 N ATOM 0 H ARG A 22 2.998 4.190 7.508 1.00 0.00 H new ATOM 0 HA ARG A 22 2.039 6.745 6.542 1.00 0.00 H new ATOM 0 HB2 ARG A 22 3.914 4.615 5.570 1.00 0.00 H new ATOM 0 HB3 ARG A 22 3.200 5.693 4.387 1.00 0.00 H new ATOM 0 HG2 ARG A 22 5.191 6.780 4.898 1.00 0.00 H new ATOM 0 HG3 ARG A 22 4.051 7.614 5.934 1.00 0.00 H new ATOM 0 HD2 ARG A 22 4.835 6.615 7.855 1.00 0.00 H new ATOM 0 HD3 ARG A 22 5.406 5.187 7.015 1.00 0.00 H new ATOM 0 HE ARG A 22 7.208 6.764 6.037 1.00 0.00 H new ATOM 0 HH11 ARG A 22 5.845 6.890 9.315 1.00 0.00 H new ATOM 0 HH12 ARG A 22 7.179 7.864 9.944 1.00 0.00 H new ATOM 0 HH21 ARG A 22 8.875 8.060 6.864 1.00 0.00 H new ATOM 0 HH22 ARG A 22 8.879 8.519 8.570 1.00 0.00 H new ATOM 346 N GLY A 23 0.592 3.957 5.838 1.00 0.00 N ATOM 347 CA GLY A 23 -0.359 3.212 5.023 1.00 0.00 C ATOM 348 C GLY A 23 0.342 2.601 3.815 1.00 0.00 C ATOM 349 O GLY A 23 -0.248 2.480 2.741 1.00 0.00 O ATOM 0 H GLY A 23 0.897 3.468 6.679 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -0.821 2.426 5.620 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -1.160 3.873 4.691 1.00 0.00 H new ATOM 353 N GLU A 24 1.659 2.462 3.941 1.00 0.00 N ATOM 354 CA GLU A 24 2.478 1.919 2.866 1.00 0.00 C ATOM 355 C GLU A 24 2.289 0.405 2.774 1.00 0.00 C ATOM 356 O GLU A 24 1.979 -0.247 3.770 1.00 0.00 O ATOM 357 CB GLU A 24 3.930 2.285 3.154 1.00 0.00 C ATOM 358 CG GLU A 24 4.946 1.754 2.179 1.00 0.00 C ATOM 359 CD GLU A 24 6.306 2.395 2.168 1.00 0.00 C ATOM 360 OE1 GLU A 24 6.526 3.511 1.734 1.00 0.00 O ATOM 361 OE2 GLU A 24 7.142 1.726 2.814 1.00 0.00 O ATOM 0 H GLU A 24 2.181 2.719 4.779 1.00 0.00 H new ATOM 0 HA GLU A 24 2.183 2.338 1.904 1.00 0.00 H new ATOM 0 HB2 GLU A 24 4.013 3.372 3.180 1.00 0.00 H new ATOM 0 HB3 GLU A 24 4.186 1.922 4.150 1.00 0.00 H new ATOM 0 HG2 GLU A 24 5.078 0.691 2.378 1.00 0.00 H new ATOM 0 HG3 GLU A 24 4.526 1.841 1.177 1.00 0.00 H new ATOM 368 N ILE A 25 2.690 -0.148 1.635 1.00 0.00 N ATOM 369 CA ILE A 25 2.775 -1.589 1.463 1.00 0.00 C ATOM 370 C ILE A 25 3.997 -1.946 0.617 1.00 0.00 C ATOM 371 O ILE A 25 4.143 -1.467 -0.505 1.00 0.00 O ATOM 372 CB ILE A 25 1.451 -2.158 0.830 1.00 0.00 C ATOM 373 CG1 ILE A 25 0.224 -1.450 1.461 1.00 0.00 C ATOM 374 CG2 ILE A 25 1.353 -3.696 0.942 1.00 0.00 C ATOM 375 CD1 ILE A 25 -0.189 -0.138 0.749 1.00 0.00 C ATOM 0 H ILE A 25 2.963 0.388 0.811 1.00 0.00 H new ATOM 0 HA ILE A 25 2.892 -2.052 2.443 1.00 0.00 H new ATOM 0 HB ILE A 25 1.467 -1.943 -0.238 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -0.622 -2.137 1.451 1.00 0.00 H new ATOM 0 HG13 ILE A 25 0.444 -1.229 2.506 1.00 0.00 H new ATOM 0 HG21 ILE A 25 0.421 -4.035 0.490 1.00 0.00 H new ATOM 0 HG22 ILE A 25 2.195 -4.153 0.423 1.00 0.00 H new ATOM 0 HG23 ILE A 25 1.373 -3.986 1.992 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -1.054 0.293 1.253 1.00 0.00 H new ATOM 0 HD12 ILE A 25 0.639 0.570 0.781 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -0.443 -0.352 -0.289 1.00 0.00 H new ATOM 387 N VAL A 26 4.930 -2.660 1.237 1.00 0.00 N ATOM 388 CA VAL A 26 6.245 -2.878 0.656 1.00 0.00 C ATOM 389 C VAL A 26 6.418 -4.352 0.275 1.00 0.00 C ATOM 390 O VAL A 26 5.739 -5.218 0.827 1.00 0.00 O ATOM 391 CB VAL A 26 7.360 -2.362 1.585 1.00 0.00 C ATOM 392 CG1 VAL A 26 8.700 -2.223 0.868 1.00 0.00 C ATOM 393 CG2 VAL A 26 6.977 -1.059 2.267 1.00 0.00 C ATOM 0 H VAL A 26 4.796 -3.099 2.148 1.00 0.00 H new ATOM 0 HA VAL A 26 6.327 -2.297 -0.262 1.00 0.00 H new ATOM 0 HB VAL A 26 7.481 -3.121 2.358 1.00 0.00 H new ATOM 0 HG11 VAL A 26 9.451 -1.856 1.568 1.00 0.00 H new ATOM 0 HG12 VAL A 26 9.008 -3.194 0.481 1.00 0.00 H new ATOM 0 HG13 VAL A 26 8.599 -1.519 0.042 1.00 0.00 H new ATOM 0 HG21 VAL A 26 7.793 -0.733 2.912 1.00 0.00 H new ATOM 0 HG22 VAL A 26 6.784 -0.297 1.512 1.00 0.00 H new ATOM 0 HG23 VAL A 26 6.079 -1.212 2.866 1.00 0.00 H new ATOM 403 N CYS A 27 7.566 -4.623 -0.347 1.00 0.00 N ATOM 404 CA CYS A 27 7.912 -5.984 -0.739 1.00 0.00 C ATOM 405 C CYS A 27 8.946 -6.561 0.226 1.00 0.00 C ATOM 406 O CYS A 27 9.975 -5.940 0.488 1.00 0.00 O ATOM 407 CB CYS A 27 8.401 -6.026 -2.183 1.00 0.00 C ATOM 408 SG CYS A 27 8.520 -7.684 -2.897 1.00 0.00 S ATOM 0 H CYS A 27 8.266 -3.921 -0.588 1.00 0.00 H new ATOM 0 HA CYS A 27 7.018 -6.605 -0.685 1.00 0.00 H new ATOM 0 HB2 CYS A 27 7.727 -5.429 -2.797 1.00 0.00 H new ATOM 0 HB3 CYS A 27 9.382 -5.553 -2.233 1.00 0.00 H new ATOM 0 HG CYS A 27 8.057 -7.668 -4.112 1.00 0.00 H new ATOM 413 N ALA A 28 8.780 -7.849 0.517 1.00 0.00 N ATOM 414 CA ALA A 28 9.730 -8.582 1.339 1.00 0.00 C ATOM 415 C ALA A 28 10.684 -9.388 0.458 1.00 0.00 C ATOM 416 O ALA A 28 11.228 -10.403 0.890 1.00 0.00 O ATOM 417 CB ALA A 28 8.992 -9.493 2.316 1.00 0.00 C ATOM 0 H ALA A 28 7.990 -8.406 0.192 1.00 0.00 H new ATOM 0 HA ALA A 28 10.319 -7.869 1.915 1.00 0.00 H new ATOM 0 HB1 ALA A 28 9.715 -10.036 2.925 1.00 0.00 H new ATOM 0 HB2 ALA A 28 8.352 -8.892 2.962 1.00 0.00 H new ATOM 0 HB3 ALA A 28 8.380 -10.204 1.760 1.00 0.00 H new ATOM 423 N LYS A 29 10.736 -9.020 -0.819 1.00 0.00 N ATOM 424 CA LYS A 29 11.265 -9.909 -1.851 1.00 0.00 C ATOM 425 C LYS A 29 12.133 -9.126 -2.832 1.00 0.00 C ATOM 426 O LYS A 29 13.159 -9.625 -3.296 1.00 0.00 O ATOM 427 CB LYS A 29 10.145 -10.613 -2.616 1.00 0.00 C ATOM 428 CG LYS A 29 10.179 -12.139 -2.502 1.00 0.00 C ATOM 429 CD LYS A 29 11.179 -12.784 -3.443 1.00 0.00 C ATOM 430 CE LYS A 29 12.559 -12.842 -2.935 1.00 0.00 C ATOM 431 NZ LYS A 29 13.544 -12.545 -4.005 1.00 0.00 N ATOM 0 H LYS A 29 10.419 -8.114 -1.164 1.00 0.00 H new ATOM 0 HA LYS A 29 11.868 -10.666 -1.350 1.00 0.00 H new ATOM 0 HB2 LYS A 29 9.185 -10.252 -2.248 1.00 0.00 H new ATOM 0 HB3 LYS A 29 10.207 -10.336 -3.668 1.00 0.00 H new ATOM 0 HG2 LYS A 29 10.424 -12.415 -1.476 1.00 0.00 H new ATOM 0 HG3 LYS A 29 9.185 -12.535 -2.710 1.00 0.00 H new ATOM 0 HD2 LYS A 29 10.846 -13.798 -3.665 1.00 0.00 H new ATOM 0 HD3 LYS A 29 11.177 -12.235 -4.385 1.00 0.00 H new ATOM 0 HE2 LYS A 29 12.678 -12.128 -2.120 1.00 0.00 H new ATOM 0 HE3 LYS A 29 12.755 -13.832 -2.523 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 14.446 -13.014 -3.786 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 13.184 -12.895 -4.916 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 13.693 -11.517 -4.064 1.00 0.00 H new ATOM 445 N CYS A 30 11.844 -7.828 -2.937 1.00 0.00 N ATOM 446 CA CYS A 30 12.765 -6.877 -3.534 1.00 0.00 C ATOM 447 C CYS A 30 12.955 -5.646 -2.658 1.00 0.00 C ATOM 448 O CYS A 30 13.711 -4.736 -3.016 1.00 0.00 O ATOM 449 CB CYS A 30 12.381 -6.526 -4.964 1.00 0.00 C ATOM 450 SG CYS A 30 10.768 -5.745 -5.177 1.00 0.00 S ATOM 0 H CYS A 30 10.970 -7.415 -2.611 1.00 0.00 H new ATOM 0 HA CYS A 30 13.737 -7.367 -3.593 1.00 0.00 H new ATOM 0 HB2 CYS A 30 13.142 -5.860 -5.371 1.00 0.00 H new ATOM 0 HB3 CYS A 30 12.403 -7.438 -5.560 1.00 0.00 H new ATOM 0 HG CYS A 30 9.889 -6.357 -4.441 1.00 0.00 H new ATOM 455 N GLY A 31 12.031 -5.482 -1.706 1.00 0.00 N ATOM 456 CA GLY A 31 12.090 -4.356 -0.785 1.00 0.00 C ATOM 457 C GLY A 31 11.206 -3.203 -1.253 1.00 0.00 C ATOM 458 O GLY A 31 11.236 -2.119 -0.660 1.00 0.00 O ATOM 0 H GLY A 31 11.242 -6.112 -1.558 1.00 0.00 H new ATOM 0 HA2 GLY A 31 11.774 -4.679 0.207 1.00 0.00 H new ATOM 0 HA3 GLY A 31 13.120 -4.012 -0.695 1.00 0.00 H new ATOM 462 N TYR A 32 10.738 -3.333 -2.496 1.00 0.00 N ATOM 463 CA TYR A 32 10.021 -2.256 -3.164 1.00 0.00 C ATOM 464 C TYR A 32 8.742 -1.923 -2.390 1.00 0.00 C ATOM 465 O TYR A 32 7.909 -2.804 -2.171 1.00 0.00 O ATOM 466 CB TYR A 32 9.703 -2.618 -4.625 1.00 0.00 C ATOM 467 CG TYR A 32 8.863 -1.600 -5.366 1.00 0.00 C ATOM 468 CD1 TYR A 32 9.338 -0.309 -5.612 1.00 0.00 C ATOM 469 CD2 TYR A 32 7.671 -1.988 -5.979 1.00 0.00 C ATOM 470 CE1 TYR A 32 8.618 0.589 -6.399 1.00 0.00 C ATOM 471 CE2 TYR A 32 6.939 -1.103 -6.765 1.00 0.00 C ATOM 472 CZ TYR A 32 7.445 0.166 -7.019 1.00 0.00 C ATOM 473 OH TYR A 32 6.690 1.013 -7.783 1.00 0.00 O ATOM 0 H TYR A 32 10.845 -4.178 -3.058 1.00 0.00 H new ATOM 0 HA TYR A 32 10.661 -1.374 -3.181 1.00 0.00 H new ATOM 0 HB2 TYR A 32 10.641 -2.754 -5.163 1.00 0.00 H new ATOM 0 HB3 TYR A 32 9.184 -3.577 -4.642 1.00 0.00 H new ATOM 0 HD1 TYR A 32 10.281 -0.001 -5.184 1.00 0.00 H new ATOM 0 HD2 TYR A 32 7.309 -2.996 -5.841 1.00 0.00 H new ATOM 0 HE1 TYR A 32 8.967 1.603 -6.527 1.00 0.00 H new ATOM 0 HE2 TYR A 32 5.985 -1.400 -7.174 1.00 0.00 H new ATOM 0 HH TYR A 32 5.910 0.532 -8.131 1.00 0.00 H new ATOM 483 N VAL A 33 8.476 -0.624 -2.262 1.00 0.00 N ATOM 484 CA VAL A 33 7.138 -0.137 -1.963 1.00 0.00 C ATOM 485 C VAL A 33 6.279 -0.154 -3.238 1.00 0.00 C ATOM 486 O VAL A 33 6.761 0.232 -4.305 1.00 0.00 O ATOM 487 CB VAL A 33 7.179 1.245 -1.290 1.00 0.00 C ATOM 488 CG1 VAL A 33 5.782 1.804 -1.024 1.00 0.00 C ATOM 489 CG2 VAL A 33 8.004 1.231 -0.014 1.00 0.00 C ATOM 0 H VAL A 33 9.176 0.111 -2.362 1.00 0.00 H new ATOM 0 HA VAL A 33 6.669 -0.806 -1.241 1.00 0.00 H new ATOM 0 HB VAL A 33 7.669 1.912 -1.999 1.00 0.00 H new ATOM 0 HG11 VAL A 33 5.866 2.781 -0.548 1.00 0.00 H new ATOM 0 HG12 VAL A 33 5.245 1.905 -1.967 1.00 0.00 H new ATOM 0 HG13 VAL A 33 5.238 1.126 -0.367 1.00 0.00 H new ATOM 0 HG21 VAL A 33 8.006 2.227 0.429 1.00 0.00 H new ATOM 0 HG22 VAL A 33 7.571 0.521 0.691 1.00 0.00 H new ATOM 0 HG23 VAL A 33 9.027 0.934 -0.245 1.00 0.00 H new ATOM 499 N ILE A 34 4.971 -0.151 -2.997 1.00 0.00 N ATOM 500 CA ILE A 34 3.987 0.162 -4.030 1.00 0.00 C ATOM 501 C ILE A 34 3.265 1.458 -3.677 1.00 0.00 C ATOM 502 O ILE A 34 3.433 2.476 -4.346 1.00 0.00 O ATOM 503 CB ILE A 34 3.011 -1.061 -4.205 1.00 0.00 C ATOM 504 CG1 ILE A 34 3.806 -2.243 -4.831 1.00 0.00 C ATOM 505 CG2 ILE A 34 1.733 -0.737 -5.000 1.00 0.00 C ATOM 506 CD1 ILE A 34 3.607 -3.597 -4.113 1.00 0.00 C ATOM 0 H ILE A 34 4.565 -0.364 -2.086 1.00 0.00 H new ATOM 0 HA ILE A 34 4.474 0.326 -4.991 1.00 0.00 H new ATOM 0 HB ILE A 34 2.643 -1.339 -3.217 1.00 0.00 H new ATOM 0 HG12 ILE A 34 3.510 -2.352 -5.874 1.00 0.00 H new ATOM 0 HG13 ILE A 34 4.867 -1.995 -4.825 1.00 0.00 H new ATOM 0 HG21 ILE A 34 1.115 -1.632 -5.076 1.00 0.00 H new ATOM 0 HG22 ILE A 34 1.175 0.047 -4.488 1.00 0.00 H new ATOM 0 HG23 ILE A 34 2.003 -0.397 -6.000 1.00 0.00 H new ATOM 0 HD11 ILE A 34 4.196 -4.365 -4.614 1.00 0.00 H new ATOM 0 HD12 ILE A 34 3.931 -3.510 -3.076 1.00 0.00 H new ATOM 0 HD13 ILE A 34 2.553 -3.873 -4.142 1.00 0.00 H new ATOM 518 N GLU A 35 2.372 1.362 -2.698 1.00 0.00 N ATOM 519 CA GLU A 35 1.427 2.437 -2.412 1.00 0.00 C ATOM 520 C GLU A 35 1.664 2.979 -1.003 1.00 0.00 C ATOM 521 O GLU A 35 2.505 2.468 -0.267 1.00 0.00 O ATOM 522 CB GLU A 35 0.020 1.875 -2.570 1.00 0.00 C ATOM 523 CG GLU A 35 -1.105 2.846 -2.330 1.00 0.00 C ATOM 524 CD GLU A 35 -2.500 2.291 -2.248 1.00 0.00 C ATOM 525 OE1 GLU A 35 -2.579 1.347 -1.432 1.00 0.00 O ATOM 526 OE2 GLU A 35 -3.468 2.804 -2.779 1.00 0.00 O ATOM 0 H GLU A 35 2.282 0.550 -2.088 1.00 0.00 H new ATOM 0 HA GLU A 35 1.561 3.270 -3.102 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -0.080 1.475 -3.579 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -0.095 1.037 -1.882 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -0.899 3.375 -1.399 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -1.085 3.587 -3.129 1.00 0.00 H new