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= -1.95! USER MOD Set 1.2: A 11 CYS SG : rot -49:sc= 0.349 USER MOD Set 1.3: A 13 SER OG : rot -98:sc= 1.03 USER MOD Set 1.4: A 27 CYS SG : rot 144:sc= 0.164 USER MOD Set 1.5: A 30 CYS SG : rot -46:sc= -0.204 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 0.427 -8.422 -5.974 1.00 0.00 N ATOM 112 CA VAL A 7 1.729 -8.985 -6.302 1.00 0.00 C ATOM 113 C VAL A 7 2.779 -7.878 -6.391 1.00 0.00 C ATOM 114 O VAL A 7 2.436 -6.697 -6.447 1.00 0.00 O ATOM 115 CB VAL A 7 1.640 -9.841 -7.582 1.00 0.00 C ATOM 116 CG1 VAL A 7 0.596 -10.945 -7.476 1.00 0.00 C ATOM 117 CG2 VAL A 7 1.400 -8.984 -8.814 1.00 0.00 C ATOM 0 HA VAL A 7 2.048 -9.655 -5.504 1.00 0.00 H new ATOM 0 HB VAL A 7 2.609 -10.327 -7.692 1.00 0.00 H new ATOM 0 HG11 VAL A 7 0.575 -11.517 -8.404 1.00 0.00 H new ATOM 0 HG12 VAL A 7 0.849 -11.607 -6.648 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -0.385 -10.503 -7.300 1.00 0.00 H new ATOM 0 HG21 VAL A 7 1.343 -9.622 -9.696 1.00 0.00 H new ATOM 0 HG22 VAL A 7 0.464 -8.438 -8.700 1.00 0.00 H new ATOM 0 HG23 VAL A 7 2.221 -8.276 -8.931 1.00 0.00 H new ATOM 127 N CYS A 8 3.991 -8.296 -6.757 1.00 0.00 N ATOM 128 CA CYS A 8 5.074 -7.370 -7.042 1.00 0.00 C ATOM 129 C CYS A 8 5.390 -7.395 -8.556 1.00 0.00 C ATOM 130 O CYS A 8 6.129 -8.270 -9.039 1.00 0.00 O ATOM 131 CB CYS A 8 6.321 -7.702 -6.229 1.00 0.00 C ATOM 132 SG CYS A 8 7.586 -6.405 -6.230 1.00 0.00 S ATOM 0 H CYS A 8 4.243 -9.279 -6.862 1.00 0.00 H new ATOM 0 HA CYS A 8 4.756 -6.368 -6.755 1.00 0.00 H new ATOM 0 HB2 CYS A 8 6.025 -7.903 -5.199 1.00 0.00 H new ATOM 0 HB3 CYS A 8 6.760 -8.620 -6.619 1.00 0.00 H new ATOM 0 HG CYS A 8 7.648 -5.859 -5.052 1.00 0.00 H new ATOM 137 N PRO A 9 5.101 -6.246 -9.205 1.00 0.00 N ATOM 138 CA PRO A 9 5.538 -5.979 -10.597 1.00 0.00 C ATOM 139 C PRO A 9 7.052 -5.870 -10.756 1.00 0.00 C ATOM 140 O PRO A 9 7.558 -5.720 -11.867 1.00 0.00 O ATOM 141 CB PRO A 9 4.804 -4.721 -11.050 1.00 0.00 C ATOM 142 CG PRO A 9 3.775 -4.371 -10.014 1.00 0.00 C ATOM 143 CD PRO A 9 4.140 -5.185 -8.780 1.00 0.00 C ATOM 0 HA PRO A 9 5.282 -6.827 -11.233 1.00 0.00 H new ATOM 0 HB2 PRO A 9 5.507 -3.898 -11.179 1.00 0.00 H new ATOM 0 HB3 PRO A 9 4.328 -4.888 -12.016 1.00 0.00 H new ATOM 0 HG2 PRO A 9 3.786 -3.303 -9.796 1.00 0.00 H new ATOM 0 HG3 PRO A 9 2.771 -4.615 -10.361 1.00 0.00 H new ATOM 0 HD2 PRO A 9 4.588 -4.546 -8.019 1.00 0.00 H new ATOM 0 HD3 PRO A 9 3.249 -5.631 -8.338 1.00 0.00 H new ATOM 151 N ALA A 10 7.723 -5.675 -9.622 1.00 0.00 N ATOM 152 CA ALA A 10 9.172 -5.545 -9.602 1.00 0.00 C ATOM 153 C ALA A 10 9.834 -6.914 -9.710 1.00 0.00 C ATOM 154 O ALA A 10 10.367 -7.277 -10.757 1.00 0.00 O ATOM 155 CB ALA A 10 9.625 -4.807 -8.348 1.00 0.00 C ATOM 0 H ALA A 10 7.282 -5.604 -8.705 1.00 0.00 H new ATOM 0 HA ALA A 10 9.481 -4.956 -10.466 1.00 0.00 H new ATOM 0 HB1 ALA A 10 10.711 -4.719 -8.350 1.00 0.00 H new ATOM 0 HB2 ALA A 10 9.180 -3.812 -8.331 1.00 0.00 H new ATOM 0 HB3 ALA A 10 9.308 -5.361 -7.465 1.00 0.00 H new ATOM 161 N CYS A 11 9.746 -7.684 -8.628 1.00 0.00 N ATOM 162 CA CYS A 11 10.475 -8.935 -8.521 1.00 0.00 C ATOM 163 C CYS A 11 9.657 -10.119 -9.033 1.00 0.00 C ATOM 164 O CYS A 11 10.044 -11.273 -8.757 1.00 0.00 O ATOM 165 CB CYS A 11 11.025 -9.161 -7.121 1.00 0.00 C ATOM 166 SG CYS A 11 9.811 -9.327 -5.798 1.00 0.00 S ATOM 0 H CYS A 11 9.174 -7.459 -7.814 1.00 0.00 H new ATOM 0 HA CYS A 11 11.342 -8.855 -9.177 1.00 0.00 H new ATOM 0 HB2 CYS A 11 11.638 -10.062 -7.137 1.00 0.00 H new ATOM 0 HB3 CYS A 11 11.686 -8.330 -6.876 1.00 0.00 H new ATOM 0 HG CYS A 11 8.957 -8.350 -5.868 1.00 0.00 H new ATOM 171 N GLU A 12 8.384 -9.860 -9.304 1.00 0.00 N ATOM 172 CA GLU A 12 7.395 -10.898 -9.545 1.00 0.00 C ATOM 173 C GLU A 12 7.319 -11.862 -8.361 1.00 0.00 C ATOM 174 O GLU A 12 7.143 -13.068 -8.549 1.00 0.00 O ATOM 175 CB GLU A 12 7.706 -11.587 -10.853 1.00 0.00 C ATOM 176 CG GLU A 12 8.789 -12.630 -10.854 1.00 0.00 C ATOM 177 CD GLU A 12 10.129 -12.247 -11.419 1.00 0.00 C ATOM 178 OE1 GLU A 12 10.045 -11.883 -12.612 1.00 0.00 O ATOM 179 OE2 GLU A 12 11.188 -12.454 -10.851 1.00 0.00 O ATOM 0 H GLU A 12 8.007 -8.914 -9.363 1.00 0.00 H new ATOM 0 HA GLU A 12 6.403 -10.456 -9.633 1.00 0.00 H new ATOM 0 HB2 GLU A 12 6.789 -12.055 -11.212 1.00 0.00 H new ATOM 0 HB3 GLU A 12 7.978 -10.821 -11.579 1.00 0.00 H new ATOM 0 HG2 GLU A 12 8.940 -12.957 -9.825 1.00 0.00 H new ATOM 0 HG3 GLU A 12 8.424 -13.492 -11.412 1.00 0.00 H new ATOM 186 N SER A 13 7.186 -11.286 -7.170 1.00 0.00 N ATOM 187 CA SER A 13 6.769 -12.034 -5.993 1.00 0.00 C ATOM 188 C SER A 13 5.267 -11.867 -5.760 1.00 0.00 C ATOM 189 O SER A 13 4.594 -11.160 -6.508 1.00 0.00 O ATOM 190 CB SER A 13 7.562 -11.634 -4.756 1.00 0.00 C ATOM 191 OG SER A 13 7.219 -10.331 -4.319 1.00 0.00 O ATOM 0 H SER A 13 7.363 -10.297 -6.996 1.00 0.00 H new ATOM 0 HA SER A 13 6.977 -13.088 -6.179 1.00 0.00 H new ATOM 0 HB2 SER A 13 7.374 -12.349 -3.955 1.00 0.00 H new ATOM 0 HB3 SER A 13 8.629 -11.676 -4.977 1.00 0.00 H new ATOM 0 HG SER A 13 7.882 -9.690 -4.650 1.00 0.00 H new ATOM 197 N ALA A 14 4.839 -12.283 -4.571 1.00 0.00 N ATOM 198 CA ALA A 14 3.482 -12.035 -4.107 1.00 0.00 C ATOM 199 C ALA A 14 3.460 -11.488 -2.681 1.00 0.00 C ATOM 200 O ALA A 14 2.392 -11.191 -2.142 1.00 0.00 O ATOM 201 CB ALA A 14 2.663 -13.319 -4.196 1.00 0.00 C ATOM 0 H ALA A 14 5.420 -12.797 -3.909 1.00 0.00 H new ATOM 0 HA ALA A 14 3.040 -11.276 -4.753 1.00 0.00 H new ATOM 0 HB1 ALA A 14 1.648 -13.128 -3.848 1.00 0.00 H new ATOM 0 HB2 ALA A 14 2.633 -13.661 -5.231 1.00 0.00 H new ATOM 0 HB3 ALA A 14 3.122 -14.087 -3.573 1.00 0.00 H new ATOM 207 N GLU A 15 4.618 -11.527 -2.037 1.00 0.00 N ATOM 208 CA GLU A 15 4.716 -11.281 -0.605 1.00 0.00 C ATOM 209 C GLU A 15 4.882 -9.783 -0.340 1.00 0.00 C ATOM 210 O GLU A 15 5.989 -9.252 -0.453 1.00 0.00 O ATOM 211 CB GLU A 15 5.900 -12.076 -0.070 1.00 0.00 C ATOM 212 CG GLU A 15 5.962 -13.521 -0.483 1.00 0.00 C ATOM 213 CD GLU A 15 5.711 -14.562 0.573 1.00 0.00 C ATOM 214 OE1 GLU A 15 6.554 -14.939 1.367 1.00 0.00 O ATOM 215 OE2 GLU A 15 4.498 -14.854 0.662 1.00 0.00 O ATOM 0 H GLU A 15 5.510 -11.729 -2.488 1.00 0.00 H new ATOM 0 HA GLU A 15 3.807 -11.601 -0.095 1.00 0.00 H new ATOM 0 HB2 GLU A 15 6.818 -11.586 -0.394 1.00 0.00 H new ATOM 0 HB3 GLU A 15 5.881 -12.030 1.019 1.00 0.00 H new ATOM 0 HG2 GLU A 15 5.237 -13.673 -1.282 1.00 0.00 H new ATOM 0 HG3 GLU A 15 6.948 -13.706 -0.908 1.00 0.00 H new ATOM 222 N LEU A 16 3.882 -9.225 0.341 1.00 0.00 N ATOM 223 CA LEU A 16 3.894 -7.812 0.690 1.00 0.00 C ATOM 224 C LEU A 16 3.432 -7.617 2.132 1.00 0.00 C ATOM 225 O LEU A 16 3.020 -8.567 2.794 1.00 0.00 O ATOM 226 CB LEU A 16 3.037 -7.062 -0.342 1.00 0.00 C ATOM 227 CG LEU A 16 3.273 -7.397 -1.805 1.00 0.00 C ATOM 228 CD1 LEU A 16 2.222 -6.747 -2.692 1.00 0.00 C ATOM 229 CD2 LEU A 16 4.666 -6.913 -2.197 1.00 0.00 C ATOM 0 H LEU A 16 3.056 -9.732 0.660 1.00 0.00 H new ATOM 0 HA LEU A 16 4.902 -7.400 0.651 1.00 0.00 H new ATOM 0 HB2 LEU A 16 1.988 -7.253 -0.115 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.202 -5.993 -0.208 1.00 0.00 H new ATOM 0 HG LEU A 16 3.199 -8.476 -1.942 1.00 0.00 H new ATOM 0 HD11 LEU A 16 2.416 -7.004 -3.733 1.00 0.00 H new ATOM 0 HD12 LEU A 16 1.233 -7.106 -2.407 1.00 0.00 H new ATOM 0 HD13 LEU A 16 2.263 -5.664 -2.572 1.00 0.00 H new ATOM 0 HD21 LEU A 16 4.851 -7.146 -3.246 1.00 0.00 H new ATOM 0 HD22 LEU A 16 4.732 -5.835 -2.048 1.00 0.00 H new ATOM 0 HD23 LEU A 16 5.412 -7.411 -1.578 1.00 0.00 H new ATOM 241 N ILE A 17 3.666 -6.415 2.644 1.00 0.00 N ATOM 242 CA ILE A 17 3.453 -6.121 4.053 1.00 0.00 C ATOM 243 C ILE A 17 3.103 -4.648 4.244 1.00 0.00 C ATOM 244 O ILE A 17 3.860 -3.764 3.849 1.00 0.00 O ATOM 245 CB ILE A 17 4.722 -6.532 4.894 1.00 0.00 C ATOM 246 CG1 ILE A 17 5.989 -5.947 4.218 1.00 0.00 C ATOM 247 CG2 ILE A 17 4.826 -8.056 5.108 1.00 0.00 C ATOM 248 CD1 ILE A 17 7.322 -6.357 4.890 1.00 0.00 C ATOM 0 H ILE A 17 4.006 -5.623 2.098 1.00 0.00 H new ATOM 0 HA ILE A 17 2.609 -6.708 4.415 1.00 0.00 H new ATOM 0 HB ILE A 17 4.626 -6.110 5.894 1.00 0.00 H new ATOM 0 HG12 ILE A 17 6.009 -6.265 3.176 1.00 0.00 H new ATOM 0 HG13 ILE A 17 5.916 -4.859 4.218 1.00 0.00 H new ATOM 0 HG21 ILE A 17 5.718 -8.281 5.693 1.00 0.00 H new ATOM 0 HG22 ILE A 17 3.944 -8.410 5.641 1.00 0.00 H new ATOM 0 HG23 ILE A 17 4.890 -8.556 4.141 1.00 0.00 H new ATOM 0 HD11 ILE A 17 8.155 -5.904 4.353 1.00 0.00 H new ATOM 0 HD12 ILE A 17 7.328 -6.015 5.925 1.00 0.00 H new ATOM 0 HD13 ILE A 17 7.423 -7.442 4.866 1.00 0.00 H new ATOM 260 N TYR A 18 2.062 -4.414 5.039 1.00 0.00 N ATOM 261 CA TYR A 18 1.592 -3.063 5.307 1.00 0.00 C ATOM 262 C TYR A 18 2.461 -2.401 6.375 1.00 0.00 C ATOM 263 O TYR A 18 3.326 -3.045 6.966 1.00 0.00 O ATOM 264 CB TYR A 18 0.109 -3.065 5.732 1.00 0.00 C ATOM 265 CG TYR A 18 -0.490 -1.688 5.905 1.00 0.00 C ATOM 266 CD1 TYR A 18 -0.359 -1.009 7.117 1.00 0.00 C ATOM 267 CD2 TYR A 18 -1.246 -1.090 4.894 1.00 0.00 C ATOM 268 CE1 TYR A 18 -0.944 0.237 7.316 1.00 0.00 C ATOM 269 CE2 TYR A 18 -1.834 0.161 5.074 1.00 0.00 C ATOM 270 CZ TYR A 18 -1.693 0.812 6.298 1.00 0.00 C ATOM 271 OH TYR A 18 -2.306 2.009 6.551 1.00 0.00 O ATOM 0 H TYR A 18 1.529 -5.146 5.508 1.00 0.00 H new ATOM 0 HA TYR A 18 1.673 -2.485 4.386 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -0.470 -3.609 4.986 1.00 0.00 H new ATOM 0 HB3 TYR A 18 0.013 -3.611 6.671 1.00 0.00 H new ATOM 0 HD1 TYR A 18 0.209 -1.460 7.917 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -1.377 -1.607 3.955 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -0.817 0.754 8.256 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -2.393 0.621 4.273 1.00 0.00 H new ATOM 0 HH TYR A 18 -2.796 2.300 5.754 1.00 0.00 H new ATOM 281 N ASP A 19 2.359 -1.077 6.450 1.00 0.00 N ATOM 282 CA ASP A 19 3.295 -0.270 7.214 1.00 0.00 C ATOM 283 C ASP A 19 2.563 0.946 7.817 1.00 0.00 C ATOM 284 O ASP A 19 2.455 2.012 7.192 1.00 0.00 O ATOM 285 CB ASP A 19 4.527 0.106 6.399 1.00 0.00 C ATOM 286 CG ASP A 19 5.804 -0.540 6.904 1.00 0.00 C ATOM 287 OD1 ASP A 19 5.768 -1.607 7.535 1.00 0.00 O ATOM 288 OD2 ASP A 19 6.872 0.026 6.589 1.00 0.00 O ATOM 0 H ASP A 19 1.628 -0.539 5.984 1.00 0.00 H new ATOM 0 HA ASP A 19 3.680 -0.864 8.043 1.00 0.00 H new ATOM 0 HB2 ASP A 19 4.368 -0.183 5.360 1.00 0.00 H new ATOM 0 HB3 ASP A 19 4.646 1.189 6.413 1.00 0.00 H new ATOM 293 N PRO A 20 2.226 0.818 9.118 1.00 0.00 N ATOM 294 CA PRO A 20 1.618 1.924 9.898 1.00 0.00 C ATOM 295 C PRO A 20 2.520 3.151 10.024 1.00 0.00 C ATOM 296 O PRO A 20 2.113 4.171 10.579 1.00 0.00 O ATOM 297 CB PRO A 20 1.225 1.338 11.248 1.00 0.00 C ATOM 298 CG PRO A 20 1.403 -0.150 11.195 1.00 0.00 C ATOM 299 CD PRO A 20 2.230 -0.424 9.947 1.00 0.00 C ATOM 0 HA PRO A 20 0.743 2.310 9.375 1.00 0.00 H new ATOM 0 HB2 PRO A 20 1.841 1.765 12.039 1.00 0.00 H new ATOM 0 HB3 PRO A 20 0.190 1.587 11.481 1.00 0.00 H new ATOM 0 HG2 PRO A 20 1.910 -0.515 12.088 1.00 0.00 H new ATOM 0 HG3 PRO A 20 0.440 -0.658 11.145 1.00 0.00 H new ATOM 0 HD2 PRO A 20 3.249 -0.700 10.217 1.00 0.00 H new ATOM 0 HD3 PRO A 20 1.811 -1.259 9.386 1.00 0.00 H new ATOM 307 N GLU A 21 3.807 2.924 9.773 1.00 0.00 N ATOM 308 CA GLU A 21 4.808 3.976 9.896 1.00 0.00 C ATOM 309 C GLU A 21 4.556 5.063 8.850 1.00 0.00 C ATOM 310 O GLU A 21 4.818 6.239 9.097 1.00 0.00 O ATOM 311 CB GLU A 21 6.181 3.340 9.724 1.00 0.00 C ATOM 312 CG GLU A 21 6.405 2.051 10.471 1.00 0.00 C ATOM 313 CD GLU A 21 7.593 1.216 10.081 1.00 0.00 C ATOM 314 OE1 GLU A 21 8.743 1.618 10.104 1.00 0.00 O ATOM 315 OE2 GLU A 21 7.251 0.127 9.572 1.00 0.00 O ATOM 0 H GLU A 21 4.180 2.020 9.483 1.00 0.00 H new ATOM 0 HA GLU A 21 4.753 4.452 10.875 1.00 0.00 H new ATOM 0 HB2 GLU A 21 6.345 3.156 8.662 1.00 0.00 H new ATOM 0 HB3 GLU A 21 6.936 4.059 10.043 1.00 0.00 H new ATOM 0 HG2 GLU A 21 6.495 2.289 11.531 1.00 0.00 H new ATOM 0 HG3 GLU A 21 5.511 1.437 10.357 1.00 0.00 H new ATOM 322 N ARG A 22 4.335 4.610 7.618 1.00 0.00 N ATOM 323 CA ARG A 22 4.165 5.509 6.488 1.00 0.00 C ATOM 324 C ARG A 22 2.714 5.500 6.014 1.00 0.00 C ATOM 325 O ARG A 22 2.312 6.337 5.206 1.00 0.00 O ATOM 326 CB ARG A 22 5.091 5.139 5.321 1.00 0.00 C ATOM 327 CG ARG A 22 6.575 5.169 5.655 1.00 0.00 C ATOM 328 CD ARG A 22 7.414 4.860 4.461 1.00 0.00 C ATOM 329 NE ARG A 22 8.830 4.786 4.792 1.00 0.00 N ATOM 330 CZ ARG A 22 9.802 5.003 3.902 1.00 0.00 C ATOM 331 NH1 ARG A 22 9.541 5.500 2.696 1.00 0.00 N ATOM 332 NH2 ARG A 22 11.067 4.769 4.249 1.00 0.00 N ATOM 0 H ARG A 22 4.270 3.620 7.380 1.00 0.00 H new ATOM 0 HA ARG A 22 4.431 6.510 6.828 1.00 0.00 H new ATOM 0 HB2 ARG A 22 4.831 4.140 4.971 1.00 0.00 H new ATOM 0 HB3 ARG A 22 4.904 5.825 4.495 1.00 0.00 H new ATOM 0 HG2 ARG A 22 6.841 6.152 6.043 1.00 0.00 H new ATOM 0 HG3 ARG A 22 6.785 4.448 6.445 1.00 0.00 H new ATOM 0 HD2 ARG A 22 7.093 3.912 4.028 1.00 0.00 H new ATOM 0 HD3 ARG A 22 7.259 5.626 3.701 1.00 0.00 H new ATOM 0 HE ARG A 22 9.093 4.557 5.751 1.00 0.00 H new ATOM 0 HH11 ARG A 22 8.581 5.724 2.434 1.00 0.00 H new ATOM 0 HH12 ARG A 22 10.301 5.657 2.034 1.00 0.00 H new ATOM 0 HH21 ARG A 22 11.284 4.428 5.185 1.00 0.00 H new ATOM 0 HH22 ARG A 22 11.818 4.931 3.578 1.00 0.00 H new ATOM 346 N GLY A 23 2.002 4.440 6.382 1.00 0.00 N ATOM 347 CA GLY A 23 0.709 4.133 5.785 1.00 0.00 C ATOM 348 C GLY A 23 0.895 3.546 4.388 1.00 0.00 C ATOM 349 O GLY A 23 0.406 4.098 3.404 1.00 0.00 O ATOM 0 H GLY A 23 2.302 3.776 7.096 1.00 0.00 H new ATOM 0 HA2 GLY A 23 0.169 3.426 6.415 1.00 0.00 H new ATOM 0 HA3 GLY A 23 0.103 5.037 5.729 1.00 0.00 H new ATOM 353 N GLU A 24 1.721 2.510 4.310 1.00 0.00 N ATOM 354 CA GLU A 24 2.233 2.029 3.029 1.00 0.00 C ATOM 355 C GLU A 24 2.250 0.501 3.015 1.00 0.00 C ATOM 356 O GLU A 24 2.648 -0.130 3.992 1.00 0.00 O ATOM 357 CB GLU A 24 3.629 2.609 2.842 1.00 0.00 C ATOM 358 CG GLU A 24 4.297 2.303 1.528 1.00 0.00 C ATOM 359 CD GLU A 24 4.803 3.464 0.717 1.00 0.00 C ATOM 360 OE1 GLU A 24 3.879 4.041 0.101 1.00 0.00 O ATOM 361 OE2 GLU A 24 5.936 3.905 0.796 1.00 0.00 O ATOM 0 H GLU A 24 2.052 1.985 5.119 1.00 0.00 H new ATOM 0 HA GLU A 24 1.595 2.350 2.205 1.00 0.00 H new ATOM 0 HB2 GLU A 24 3.570 3.692 2.954 1.00 0.00 H new ATOM 0 HB3 GLU A 24 4.266 2.240 3.646 1.00 0.00 H new ATOM 0 HG2 GLU A 24 5.139 1.639 1.726 1.00 0.00 H new ATOM 0 HG3 GLU A 24 3.590 1.747 0.913 1.00 0.00 H new ATOM 368 N ILE A 25 1.969 -0.060 1.845 1.00 0.00 N ATOM 369 CA ILE A 25 2.167 -1.481 1.604 1.00 0.00 C ATOM 370 C ILE A 25 3.390 -1.696 0.711 1.00 0.00 C ATOM 371 O ILE A 25 3.666 -0.876 -0.165 1.00 0.00 O ATOM 372 CB ILE A 25 0.874 -2.126 0.980 1.00 0.00 C ATOM 373 CG1 ILE A 25 -0.382 -1.565 1.697 1.00 0.00 C ATOM 374 CG2 ILE A 25 0.908 -3.670 0.997 1.00 0.00 C ATOM 375 CD1 ILE A 25 -0.959 -0.277 1.060 1.00 0.00 C ATOM 0 H ILE A 25 1.601 0.453 1.044 1.00 0.00 H new ATOM 0 HA ILE A 25 2.352 -1.979 2.556 1.00 0.00 H new ATOM 0 HB ILE A 25 0.833 -1.849 -0.074 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -1.156 -2.332 1.701 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -0.130 -1.360 2.738 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -0.009 -4.059 0.554 1.00 0.00 H new ATOM 0 HG22 ILE A 25 1.765 -4.021 0.423 1.00 0.00 H new ATOM 0 HG23 ILE A 25 0.992 -4.021 2.026 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -1.834 0.047 1.623 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -0.204 0.509 1.080 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -1.245 -0.478 0.028 1.00 0.00 H new ATOM 387 N VAL A 26 4.216 -2.662 1.100 1.00 0.00 N ATOM 388 CA VAL A 26 5.548 -2.809 0.523 1.00 0.00 C ATOM 389 C VAL A 26 5.792 -4.268 0.129 1.00 0.00 C ATOM 390 O VAL A 26 5.118 -5.167 0.631 1.00 0.00 O ATOM 391 CB VAL A 26 6.621 -2.252 1.476 1.00 0.00 C ATOM 392 CG1 VAL A 26 7.972 -2.066 0.793 1.00 0.00 C ATOM 393 CG2 VAL A 26 6.173 -0.962 2.145 1.00 0.00 C ATOM 0 H VAL A 26 3.987 -3.355 1.812 1.00 0.00 H new ATOM 0 HA VAL A 26 5.616 -2.218 -0.390 1.00 0.00 H new ATOM 0 HB VAL A 26 6.752 -3.006 2.253 1.00 0.00 H new ATOM 0 HG11 VAL A 26 8.691 -1.671 1.511 1.00 0.00 H new ATOM 0 HG12 VAL A 26 8.325 -3.026 0.417 1.00 0.00 H new ATOM 0 HG13 VAL A 26 7.867 -1.368 -0.037 1.00 0.00 H new ATOM 0 HG21 VAL A 26 6.960 -0.604 2.809 1.00 0.00 H new ATOM 0 HG22 VAL A 26 5.970 -0.209 1.384 1.00 0.00 H new ATOM 0 HG23 VAL A 26 5.268 -1.147 2.723 1.00 0.00 H new ATOM 403 N CYS A 27 6.978 -4.485 -0.440 1.00 0.00 N ATOM 404 CA CYS A 27 7.433 -5.831 -0.772 1.00 0.00 C ATOM 405 C CYS A 27 8.388 -6.337 0.314 1.00 0.00 C ATOM 406 O CYS A 27 9.469 -5.765 0.491 1.00 0.00 O ATOM 407 CB CYS A 27 8.069 -5.865 -2.153 1.00 0.00 C ATOM 408 SG CYS A 27 8.414 -7.515 -2.812 1.00 0.00 S ATOM 0 H CYS A 27 7.639 -3.746 -0.679 1.00 0.00 H new ATOM 0 HA CYS A 27 6.574 -6.502 -0.805 1.00 0.00 H new ATOM 0 HB2 CYS A 27 7.411 -5.345 -2.850 1.00 0.00 H new ATOM 0 HB3 CYS A 27 9.003 -5.304 -2.118 1.00 0.00 H new ATOM 0 HG CYS A 27 8.215 -7.520 -4.097 1.00 0.00 H new ATOM 413 N ALA A 28 8.205 -7.620 0.642 1.00 0.00 N ATOM 414 CA ALA A 28 9.060 -8.282 1.617 1.00 0.00 C ATOM 415 C ALA A 28 10.184 -9.036 0.913 1.00 0.00 C ATOM 416 O ALA A 28 10.676 -10.049 1.405 1.00 0.00 O ATOM 417 CB ALA A 28 8.231 -9.223 2.488 1.00 0.00 C ATOM 0 H ALA A 28 7.475 -8.213 0.246 1.00 0.00 H new ATOM 0 HA ALA A 28 9.512 -7.528 2.261 1.00 0.00 H new ATOM 0 HB1 ALA A 28 8.880 -9.713 3.214 1.00 0.00 H new ATOM 0 HB2 ALA A 28 7.465 -8.652 3.013 1.00 0.00 H new ATOM 0 HB3 ALA A 28 7.756 -9.976 1.860 1.00 0.00 H new ATOM 423 N LYS A 29 10.545 -8.556 -0.275 1.00 0.00 N ATOM 424 CA LYS A 29 11.324 -9.354 -1.216 1.00 0.00 C ATOM 425 C LYS A 29 12.283 -8.470 -2.002 1.00 0.00 C ATOM 426 O LYS A 29 13.405 -8.870 -2.307 1.00 0.00 O ATOM 427 CB LYS A 29 10.427 -10.117 -2.192 1.00 0.00 C ATOM 428 CG LYS A 29 10.672 -11.627 -2.206 1.00 0.00 C ATOM 429 CD LYS A 29 11.727 -12.048 -3.213 1.00 0.00 C ATOM 430 CE LYS A 29 13.036 -12.385 -2.632 1.00 0.00 C ATOM 431 NZ LYS A 29 14.134 -12.177 -3.610 1.00 0.00 N ATOM 0 H LYS A 29 10.311 -7.621 -0.607 1.00 0.00 H new ATOM 0 HA LYS A 29 11.889 -10.078 -0.629 1.00 0.00 H new ATOM 0 HB2 LYS A 29 9.384 -9.930 -1.934 1.00 0.00 H new ATOM 0 HB3 LYS A 29 10.583 -9.724 -3.197 1.00 0.00 H new ATOM 0 HG2 LYS A 29 10.979 -11.949 -1.211 1.00 0.00 H new ATOM 0 HG3 LYS A 29 9.737 -12.139 -2.432 1.00 0.00 H new ATOM 0 HD2 LYS A 29 11.357 -12.912 -3.765 1.00 0.00 H new ATOM 0 HD3 LYS A 29 11.862 -11.242 -3.935 1.00 0.00 H new ATOM 0 HE2 LYS A 29 13.212 -11.771 -1.749 1.00 0.00 H new ATOM 0 HE3 LYS A 29 13.033 -13.424 -2.302 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 15.043 -12.424 -3.169 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 13.977 -12.782 -4.442 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 14.152 -11.180 -3.905 1.00 0.00 H new ATOM 445 N CYS A 30 11.838 -7.248 -2.288 1.00 0.00 N ATOM 446 CA CYS A 30 12.711 -6.225 -2.835 1.00 0.00 C ATOM 447 C CYS A 30 12.671 -4.945 -2.012 1.00 0.00 C ATOM 448 O CYS A 30 13.367 -3.975 -2.330 1.00 0.00 O ATOM 449 CB CYS A 30 12.453 -5.986 -4.315 1.00 0.00 C ATOM 450 SG CYS A 30 10.813 -5.374 -4.749 1.00 0.00 S ATOM 0 H CYS A 30 10.874 -6.947 -2.147 1.00 0.00 H new ATOM 0 HA CYS A 30 13.732 -6.601 -2.764 1.00 0.00 H new ATOM 0 HB2 CYS A 30 13.192 -5.274 -4.681 1.00 0.00 H new ATOM 0 HB3 CYS A 30 12.621 -6.922 -4.848 1.00 0.00 H new ATOM 0 HG CYS A 30 9.911 -6.066 -4.119 1.00 0.00 H new ATOM 455 N GLY A 31 11.629 -4.842 -1.180 1.00 0.00 N ATOM 456 CA GLY A 31 11.463 -3.677 -0.323 1.00 0.00 C ATOM 457 C GLY A 31 10.557 -2.631 -0.964 1.00 0.00 C ATOM 458 O GLY A 31 10.427 -1.520 -0.438 1.00 0.00 O ATOM 0 H GLY A 31 10.898 -5.547 -1.086 1.00 0.00 H new ATOM 0 HA2 GLY A 31 11.042 -3.986 0.634 1.00 0.00 H new ATOM 0 HA3 GLY A 31 12.438 -3.236 -0.115 1.00 0.00 H new ATOM 462 N TYR A 32 10.272 -2.855 -2.249 1.00 0.00 N ATOM 463 CA TYR A 32 9.519 -1.893 -3.042 1.00 0.00 C ATOM 464 C TYR A 32 8.111 -1.728 -2.467 1.00 0.00 C ATOM 465 O TYR A 32 7.371 -2.711 -2.367 1.00 0.00 O ATOM 466 CB TYR A 32 9.457 -2.309 -4.524 1.00 0.00 C ATOM 467 CG TYR A 32 8.641 -1.378 -5.398 1.00 0.00 C ATOM 468 CD1 TYR A 32 9.047 -0.057 -5.587 1.00 0.00 C ATOM 469 CD2 TYR A 32 7.590 -1.861 -6.183 1.00 0.00 C ATOM 470 CE1 TYR A 32 8.374 0.789 -6.462 1.00 0.00 C ATOM 471 CE2 TYR A 32 6.888 -1.020 -7.044 1.00 0.00 C ATOM 472 CZ TYR A 32 7.298 0.303 -7.194 1.00 0.00 C ATOM 473 OH TYR A 32 6.696 1.148 -8.084 1.00 0.00 O ATOM 0 H TYR A 32 10.553 -3.694 -2.757 1.00 0.00 H new ATOM 0 HA TYR A 32 10.036 -0.935 -2.993 1.00 0.00 H new ATOM 0 HB2 TYR A 32 10.472 -2.362 -4.918 1.00 0.00 H new ATOM 0 HB3 TYR A 32 9.037 -3.313 -4.591 1.00 0.00 H new ATOM 0 HD1 TYR A 32 9.902 0.317 -5.043 1.00 0.00 H new ATOM 0 HD2 TYR A 32 7.317 -2.904 -6.121 1.00 0.00 H new ATOM 0 HE1 TYR A 32 8.686 1.817 -6.572 1.00 0.00 H new ATOM 0 HE2 TYR A 32 6.033 -1.391 -7.590 1.00 0.00 H new ATOM 0 HH TYR A 32 5.958 0.682 -8.530 1.00 0.00 H new ATOM 483 N VAL A 33 7.657 -0.477 -2.445 1.00 0.00 N ATOM 484 CA VAL A 33 6.276 -0.165 -2.125 1.00 0.00 C ATOM 485 C VAL A 33 5.335 -0.816 -3.144 1.00 0.00 C ATOM 486 O VAL A 33 5.703 -0.992 -4.305 1.00 0.00 O ATOM 487 CB VAL A 33 6.059 1.354 -1.989 1.00 0.00 C ATOM 488 CG1 VAL A 33 4.602 1.715 -1.712 1.00 0.00 C ATOM 489 CG2 VAL A 33 6.972 1.962 -0.937 1.00 0.00 C ATOM 0 H VAL A 33 8.234 0.339 -2.647 1.00 0.00 H new ATOM 0 HA VAL A 33 6.036 -0.589 -1.150 1.00 0.00 H new ATOM 0 HB VAL A 33 6.321 1.784 -2.956 1.00 0.00 H new ATOM 0 HG11 VAL A 33 4.505 2.797 -1.625 1.00 0.00 H new ATOM 0 HG12 VAL A 33 3.977 1.359 -2.531 1.00 0.00 H new ATOM 0 HG13 VAL A 33 4.282 1.246 -0.781 1.00 0.00 H new ATOM 0 HG21 VAL A 33 6.788 3.034 -0.872 1.00 0.00 H new ATOM 0 HG22 VAL A 33 6.772 1.500 0.030 1.00 0.00 H new ATOM 0 HG23 VAL A 33 8.012 1.788 -1.214 1.00 0.00 H new ATOM 499 N ILE A 34 4.057 -0.810 -2.785 1.00 0.00 N ATOM 500 CA ILE A 34 2.997 -1.256 -3.684 1.00 0.00 C ATOM 501 C ILE A 34 1.996 -0.123 -3.896 1.00 0.00 C ATOM 502 O ILE A 34 2.063 0.605 -4.883 1.00 0.00 O ATOM 503 CB ILE A 34 2.323 -2.549 -3.085 1.00 0.00 C ATOM 504 CG1 ILE A 34 3.361 -3.706 -3.106 1.00 0.00 C ATOM 505 CG2 ILE A 34 1.000 -2.937 -3.772 1.00 0.00 C ATOM 506 CD1 ILE A 34 3.613 -4.316 -4.504 1.00 0.00 C ATOM 0 H ILE A 34 3.727 -0.499 -1.871 1.00 0.00 H new ATOM 0 HA ILE A 34 3.404 -1.515 -4.661 1.00 0.00 H new ATOM 0 HB ILE A 34 2.033 -2.333 -2.057 1.00 0.00 H new ATOM 0 HG12 ILE A 34 4.306 -3.336 -2.709 1.00 0.00 H new ATOM 0 HG13 ILE A 34 3.020 -4.495 -2.435 1.00 0.00 H new ATOM 0 HG21 ILE A 34 0.597 -3.836 -3.305 1.00 0.00 H new ATOM 0 HG22 ILE A 34 0.284 -2.122 -3.668 1.00 0.00 H new ATOM 0 HG23 ILE A 34 1.182 -3.128 -4.830 1.00 0.00 H new ATOM 0 HD11 ILE A 34 4.350 -5.115 -4.425 1.00 0.00 H new ATOM 0 HD12 ILE A 34 2.681 -4.720 -4.898 1.00 0.00 H new ATOM 0 HD13 ILE A 34 3.986 -3.543 -5.176 1.00 0.00 H new ATOM 518 N GLU A 35 1.162 0.086 -2.884 1.00 0.00 N ATOM 519 CA GLU A 35 0.185 1.166 -2.901 1.00 0.00 C ATOM 520 C GLU A 35 0.351 2.043 -1.659 1.00 0.00 C ATOM 521 O GLU A 35 0.949 1.621 -0.671 1.00 0.00 O ATOM 522 CB GLU A 35 -1.204 0.543 -2.964 1.00 0.00 C ATOM 523 CG GLU A 35 -2.358 1.500 -2.828 1.00 0.00 C ATOM 524 CD GLU A 35 -3.435 1.158 -1.836 1.00 0.00 C ATOM 525 OE1 GLU A 35 -3.781 -0.041 -1.918 1.00 0.00 O ATOM 526 OE2 GLU A 35 -3.800 1.905 -0.945 1.00 0.00 O ATOM 0 H GLU A 35 1.144 -0.482 -2.037 1.00 0.00 H new ATOM 0 HA GLU A 35 0.332 1.807 -3.770 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -1.303 0.017 -3.913 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -1.282 -0.205 -2.175 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -1.954 2.477 -2.562 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -2.825 1.604 -3.807 1.00 0.00 H new