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 11:sc= -2.03! USER MOD Set 1.2: A 11 CYS SG : rot -56:sc= 0.288 USER MOD Set 1.3: A 13 SER OG : rot 99:sc= -1.27 USER MOD Set 1.4: A 27 CYS SG : rot 144:sc= 0.183 USER MOD Set 1.5: A 30 CYS SG : rot -45:sc= -0.28 USER MOD Single : A 18 TYR OH : rot 88:sc= 0.321 USER MOD Single : A 29 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.00367) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 111 N VAL A 7 0.286 -8.209 -5.838 1.00 0.00 N ATOM 112 CA VAL A 7 1.586 -8.820 -6.069 1.00 0.00 C ATOM 113 C VAL A 7 2.668 -7.764 -6.248 1.00 0.00 C ATOM 114 O VAL A 7 2.460 -6.581 -5.986 1.00 0.00 O ATOM 115 CB VAL A 7 1.514 -9.844 -7.218 1.00 0.00 C ATOM 116 CG1 VAL A 7 0.386 -10.854 -7.032 1.00 0.00 C ATOM 117 CG2 VAL A 7 1.419 -9.173 -8.577 1.00 0.00 C ATOM 0 HA VAL A 7 1.875 -9.385 -5.183 1.00 0.00 H new ATOM 0 HB VAL A 7 2.453 -10.396 -7.184 1.00 0.00 H new ATOM 0 HG11 VAL A 7 0.381 -11.552 -7.869 1.00 0.00 H new ATOM 0 HG12 VAL A 7 0.539 -11.403 -6.103 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -0.569 -10.330 -6.990 1.00 0.00 H new ATOM 0 HG21 VAL A 7 1.371 -9.934 -9.356 1.00 0.00 H new ATOM 0 HG22 VAL A 7 0.521 -8.556 -8.616 1.00 0.00 H new ATOM 0 HG23 VAL A 7 2.297 -8.547 -8.736 1.00 0.00 H new ATOM 127 N CYS A 8 3.827 -8.222 -6.717 1.00 0.00 N ATOM 128 CA CYS A 8 4.932 -7.338 -7.036 1.00 0.00 C ATOM 129 C CYS A 8 5.194 -7.366 -8.564 1.00 0.00 C ATOM 130 O CYS A 8 5.972 -8.202 -9.057 1.00 0.00 O ATOM 131 CB CYS A 8 6.194 -7.715 -6.273 1.00 0.00 C ATOM 132 SG CYS A 8 7.498 -6.459 -6.310 1.00 0.00 S ATOM 0 H CYS A 8 4.020 -9.210 -6.884 1.00 0.00 H new ATOM 0 HA CYS A 8 4.659 -6.328 -6.731 1.00 0.00 H new ATOM 0 HB2 CYS A 8 5.929 -7.915 -5.235 1.00 0.00 H new ATOM 0 HB3 CYS A 8 6.589 -8.643 -6.686 1.00 0.00 H new ATOM 0 HG CYS A 8 7.022 -5.353 -6.801 1.00 0.00 H new ATOM 137 N PRO A 9 4.878 -6.211 -9.195 1.00 0.00 N ATOM 138 CA PRO A 9 5.261 -5.934 -10.600 1.00 0.00 C ATOM 139 C PRO A 9 6.762 -5.766 -10.809 1.00 0.00 C ATOM 140 O PRO A 9 7.219 -5.529 -11.927 1.00 0.00 O ATOM 141 CB PRO A 9 4.463 -4.710 -11.036 1.00 0.00 C ATOM 142 CG PRO A 9 3.447 -4.401 -9.975 1.00 0.00 C ATOM 143 CD PRO A 9 3.880 -5.190 -8.748 1.00 0.00 C ATOM 0 HA PRO A 9 5.020 -6.796 -11.223 1.00 0.00 H new ATOM 0 HB2 PRO A 9 5.127 -3.858 -11.184 1.00 0.00 H new ATOM 0 HB3 PRO A 9 3.970 -4.899 -11.989 1.00 0.00 H new ATOM 0 HG2 PRO A 9 3.416 -3.332 -9.762 1.00 0.00 H new ATOM 0 HG3 PRO A 9 2.446 -4.692 -10.295 1.00 0.00 H new ATOM 0 HD2 PRO A 9 4.318 -4.527 -8.002 1.00 0.00 H new ATOM 0 HD3 PRO A 9 3.022 -5.673 -8.281 1.00 0.00 H new ATOM 151 N ALA A 10 7.482 -5.671 -9.694 1.00 0.00 N ATOM 152 CA ALA A 10 8.931 -5.533 -9.730 1.00 0.00 C ATOM 153 C ALA A 10 9.594 -6.895 -9.891 1.00 0.00 C ATOM 154 O ALA A 10 10.072 -7.243 -10.970 1.00 0.00 O ATOM 155 CB ALA A 10 9.433 -4.812 -8.486 1.00 0.00 C ATOM 0 H ALA A 10 7.083 -5.687 -8.755 1.00 0.00 H new ATOM 0 HA ALA A 10 9.202 -4.927 -10.595 1.00 0.00 H new ATOM 0 HB1 ALA A 10 10.518 -4.719 -8.532 1.00 0.00 H new ATOM 0 HB2 ALA A 10 8.986 -3.819 -8.435 1.00 0.00 H new ATOM 0 HB3 ALA A 10 9.155 -5.381 -7.599 1.00 0.00 H new ATOM 161 N CYS A 11 9.550 -7.694 -8.825 1.00 0.00 N ATOM 162 CA CYS A 11 10.395 -8.879 -8.738 1.00 0.00 C ATOM 163 C CYS A 11 9.670 -10.123 -9.233 1.00 0.00 C ATOM 164 O CYS A 11 10.232 -11.225 -9.213 1.00 0.00 O ATOM 165 CB CYS A 11 11.003 -9.045 -7.357 1.00 0.00 C ATOM 166 SG CYS A 11 9.854 -9.345 -5.999 1.00 0.00 S ATOM 0 H CYS A 11 8.944 -7.543 -8.019 1.00 0.00 H new ATOM 0 HA CYS A 11 11.238 -8.733 -9.413 1.00 0.00 H new ATOM 0 HB2 CYS A 11 11.711 -9.873 -7.394 1.00 0.00 H new ATOM 0 HB3 CYS A 11 11.576 -8.147 -7.127 1.00 0.00 H new ATOM 0 HG CYS A 11 8.969 -8.393 -5.961 1.00 0.00 H new ATOM 171 N GLU A 12 8.364 -9.991 -9.430 1.00 0.00 N ATOM 172 CA GLU A 12 7.462 -11.132 -9.526 1.00 0.00 C ATOM 173 C GLU A 12 7.517 -11.959 -8.241 1.00 0.00 C ATOM 174 O GLU A 12 7.594 -13.189 -8.277 1.00 0.00 O ATOM 175 CB GLU A 12 7.839 -11.937 -10.759 1.00 0.00 C ATOM 176 CG GLU A 12 6.843 -11.919 -11.889 1.00 0.00 C ATOM 177 CD GLU A 12 5.390 -12.065 -11.539 1.00 0.00 C ATOM 178 OE1 GLU A 12 5.175 -13.081 -10.844 1.00 0.00 O ATOM 179 OE2 GLU A 12 4.506 -11.358 -11.992 1.00 0.00 O ATOM 0 H GLU A 12 7.900 -9.088 -9.528 1.00 0.00 H new ATOM 0 HA GLU A 12 6.429 -10.803 -9.635 1.00 0.00 H new ATOM 0 HB2 GLU A 12 8.792 -11.564 -11.135 1.00 0.00 H new ATOM 0 HB3 GLU A 12 7.998 -12.972 -10.458 1.00 0.00 H new ATOM 0 HG2 GLU A 12 6.965 -10.980 -12.429 1.00 0.00 H new ATOM 0 HG3 GLU A 12 7.104 -12.721 -12.580 1.00 0.00 H new ATOM 186 N SER A 13 7.209 -11.295 -7.127 1.00 0.00 N ATOM 187 CA SER A 13 6.792 -11.975 -5.905 1.00 0.00 C ATOM 188 C SER A 13 5.317 -11.700 -5.625 1.00 0.00 C ATOM 189 O SER A 13 4.674 -10.933 -6.340 1.00 0.00 O ATOM 190 CB SER A 13 7.661 -11.585 -4.719 1.00 0.00 C ATOM 191 OG SER A 13 8.964 -12.129 -4.829 1.00 0.00 O ATOM 0 H SER A 13 7.242 -10.279 -7.048 1.00 0.00 H new ATOM 0 HA SER A 13 6.922 -13.047 -6.054 1.00 0.00 H new ATOM 0 HB2 SER A 13 7.723 -10.499 -4.654 1.00 0.00 H new ATOM 0 HB3 SER A 13 7.197 -11.933 -3.796 1.00 0.00 H new ATOM 0 HG SER A 13 9.576 -11.445 -5.174 1.00 0.00 H new ATOM 197 N ALA A 14 4.883 -12.125 -4.440 1.00 0.00 N ATOM 198 CA ALA A 14 3.510 -11.914 -4.007 1.00 0.00 C ATOM 199 C ALA A 14 3.437 -11.511 -2.535 1.00 0.00 C ATOM 200 O ALA A 14 2.351 -11.247 -2.013 1.00 0.00 O ATOM 201 CB ALA A 14 2.691 -13.177 -4.252 1.00 0.00 C ATOM 0 H ALA A 14 5.466 -12.618 -3.764 1.00 0.00 H new ATOM 0 HA ALA A 14 3.095 -11.093 -4.592 1.00 0.00 H new ATOM 0 HB1 ALA A 14 1.664 -13.014 -3.926 1.00 0.00 H new ATOM 0 HB2 ALA A 14 2.700 -13.416 -5.315 1.00 0.00 H new ATOM 0 HB3 ALA A 14 3.123 -14.005 -3.690 1.00 0.00 H new ATOM 207 N GLU A 15 4.541 -11.751 -1.832 1.00 0.00 N ATOM 208 CA GLU A 15 4.638 -11.390 -0.423 1.00 0.00 C ATOM 209 C GLU A 15 4.819 -9.878 -0.281 1.00 0.00 C ATOM 210 O GLU A 15 5.899 -9.354 -0.552 1.00 0.00 O ATOM 211 CB GLU A 15 5.811 -12.154 0.177 1.00 0.00 C ATOM 212 CG GLU A 15 5.838 -13.634 -0.092 1.00 0.00 C ATOM 213 CD GLU A 15 5.033 -14.524 0.815 1.00 0.00 C ATOM 214 OE1 GLU A 15 5.389 -14.853 1.933 1.00 0.00 O ATOM 215 OE2 GLU A 15 3.887 -14.738 0.362 1.00 0.00 O ATOM 0 H GLU A 15 5.377 -12.192 -2.214 1.00 0.00 H new ATOM 0 HA GLU A 15 3.725 -11.656 0.110 1.00 0.00 H new ATOM 0 HB2 GLU A 15 6.735 -11.718 -0.202 1.00 0.00 H new ATOM 0 HB3 GLU A 15 5.806 -12.001 1.256 1.00 0.00 H new ATOM 0 HG2 GLU A 15 5.493 -13.796 -1.113 1.00 0.00 H new ATOM 0 HG3 GLU A 15 6.876 -13.964 -0.050 1.00 0.00 H new ATOM 222 N LEU A 16 3.870 -9.265 0.420 1.00 0.00 N ATOM 223 CA LEU A 16 3.938 -7.845 0.727 1.00 0.00 C ATOM 224 C LEU A 16 3.562 -7.597 2.186 1.00 0.00 C ATOM 225 O LEU A 16 3.156 -8.515 2.895 1.00 0.00 O ATOM 226 CB LEU A 16 3.043 -7.099 -0.277 1.00 0.00 C ATOM 227 CG LEU A 16 3.045 -7.608 -1.709 1.00 0.00 C ATOM 228 CD1 LEU A 16 2.172 -6.738 -2.601 1.00 0.00 C ATOM 229 CD2 LEU A 16 4.482 -7.610 -2.222 1.00 0.00 C ATOM 0 H LEU A 16 3.042 -9.734 0.787 1.00 0.00 H new ATOM 0 HA LEU A 16 4.953 -7.463 0.621 1.00 0.00 H new ATOM 0 HB2 LEU A 16 2.018 -7.131 0.093 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.345 -6.052 -0.289 1.00 0.00 H new ATOM 0 HG LEU A 16 2.636 -8.618 -1.731 1.00 0.00 H new ATOM 0 HD11 LEU A 16 2.192 -7.126 -3.620 1.00 0.00 H new ATOM 0 HD12 LEU A 16 1.147 -6.748 -2.229 1.00 0.00 H new ATOM 0 HD13 LEU A 16 2.550 -5.716 -2.594 1.00 0.00 H new ATOM 0 HD21 LEU A 16 4.501 -7.973 -3.250 1.00 0.00 H new ATOM 0 HD22 LEU A 16 4.882 -6.597 -2.188 1.00 0.00 H new ATOM 0 HD23 LEU A 16 5.091 -8.262 -1.596 1.00 0.00 H new ATOM 241 N ILE A 17 3.876 -6.394 2.656 1.00 0.00 N ATOM 242 CA ILE A 17 3.812 -6.079 4.076 1.00 0.00 C ATOM 243 C ILE A 17 3.488 -4.601 4.279 1.00 0.00 C ATOM 244 O ILE A 17 3.868 -3.757 3.469 1.00 0.00 O ATOM 245 CB ILE A 17 5.160 -6.483 4.786 1.00 0.00 C ATOM 246 CG1 ILE A 17 6.346 -5.823 4.036 1.00 0.00 C ATOM 247 CG2 ILE A 17 5.330 -8.012 4.914 1.00 0.00 C ATOM 248 CD1 ILE A 17 7.744 -6.274 4.524 1.00 0.00 C ATOM 0 H ILE A 17 4.179 -5.617 2.068 1.00 0.00 H new ATOM 0 HA ILE A 17 3.010 -6.658 4.534 1.00 0.00 H new ATOM 0 HB ILE A 17 5.136 -6.112 5.811 1.00 0.00 H new ATOM 0 HG12 ILE A 17 6.257 -6.046 2.973 1.00 0.00 H new ATOM 0 HG13 ILE A 17 6.270 -4.741 4.142 1.00 0.00 H new ATOM 0 HG21 ILE A 17 6.275 -8.233 5.410 1.00 0.00 H new ATOM 0 HG22 ILE A 17 4.508 -8.422 5.501 1.00 0.00 H new ATOM 0 HG23 ILE A 17 5.327 -8.463 3.922 1.00 0.00 H new ATOM 0 HD11 ILE A 17 8.514 -5.763 3.945 1.00 0.00 H new ATOM 0 HD12 ILE A 17 7.859 -6.026 5.579 1.00 0.00 H new ATOM 0 HD13 ILE A 17 7.846 -7.351 4.392 1.00 0.00 H new ATOM 260 N TYR A 18 2.649 -4.335 5.274 1.00 0.00 N ATOM 261 CA TYR A 18 2.055 -3.016 5.452 1.00 0.00 C ATOM 262 C TYR A 18 2.779 -2.256 6.561 1.00 0.00 C ATOM 263 O TYR A 18 3.457 -2.857 7.393 1.00 0.00 O ATOM 264 CB TYR A 18 0.547 -3.122 5.753 1.00 0.00 C ATOM 265 CG TYR A 18 -0.208 -1.819 5.617 1.00 0.00 C ATOM 266 CD1 TYR A 18 0.012 -0.757 6.498 1.00 0.00 C ATOM 267 CD2 TYR A 18 -1.256 -1.706 4.703 1.00 0.00 C ATOM 268 CE1 TYR A 18 -0.729 0.420 6.410 1.00 0.00 C ATOM 269 CE2 TYR A 18 -1.987 -0.527 4.584 1.00 0.00 C ATOM 270 CZ TYR A 18 -1.733 0.527 5.449 1.00 0.00 C ATOM 271 OH TYR A 18 -2.527 1.636 5.357 1.00 0.00 O ATOM 0 H TYR A 18 2.364 -5.020 5.973 1.00 0.00 H new ATOM 0 HA TYR A 18 2.168 -2.461 4.520 1.00 0.00 H new ATOM 0 HB2 TYR A 18 0.105 -3.856 5.080 1.00 0.00 H new ATOM 0 HB3 TYR A 18 0.417 -3.500 6.767 1.00 0.00 H new ATOM 0 HD1 TYR A 18 0.770 -0.850 7.261 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -1.505 -2.549 4.076 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -0.527 1.242 7.081 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -2.747 -0.434 3.823 1.00 0.00 H new ATOM 0 HH TYR A 18 -2.098 2.298 4.775 1.00 0.00 H new ATOM 281 N ASP A 19 2.805 -0.934 6.419 1.00 0.00 N ATOM 282 CA ASP A 19 3.665 -0.083 7.225 1.00 0.00 C ATOM 283 C ASP A 19 2.836 1.060 7.841 1.00 0.00 C ATOM 284 O ASP A 19 2.666 2.134 7.245 1.00 0.00 O ATOM 285 CB ASP A 19 4.884 0.398 6.449 1.00 0.00 C ATOM 286 CG ASP A 19 6.055 0.774 7.339 1.00 0.00 C ATOM 287 OD1 ASP A 19 6.581 -0.159 7.984 1.00 0.00 O ATOM 288 OD2 ASP A 19 6.441 1.949 7.417 1.00 0.00 O ATOM 0 H ASP A 19 2.232 -0.427 5.744 1.00 0.00 H new ATOM 0 HA ASP A 19 4.073 -0.669 8.048 1.00 0.00 H new ATOM 0 HB2 ASP A 19 5.198 -0.385 5.759 1.00 0.00 H new ATOM 0 HB3 ASP A 19 4.604 1.261 5.845 1.00 0.00 H new ATOM 293 N PRO A 20 2.380 0.834 9.091 1.00 0.00 N ATOM 294 CA PRO A 20 1.431 1.754 9.767 1.00 0.00 C ATOM 295 C PRO A 20 1.969 3.174 9.931 1.00 0.00 C ATOM 296 O PRO A 20 1.245 4.072 10.361 1.00 0.00 O ATOM 297 CB PRO A 20 1.066 1.102 11.095 1.00 0.00 C ATOM 298 CG PRO A 20 1.558 -0.316 11.077 1.00 0.00 C ATOM 299 CD PRO A 20 2.542 -0.397 9.919 1.00 0.00 C ATOM 0 HA PRO A 20 0.544 1.893 9.149 1.00 0.00 H new ATOM 0 HB2 PRO A 20 1.517 1.649 11.923 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -0.013 1.127 11.246 1.00 0.00 H new ATOM 0 HG2 PRO A 20 2.041 -0.575 12.019 1.00 0.00 H new ATOM 0 HG3 PRO A 20 0.733 -1.015 10.939 1.00 0.00 H new ATOM 0 HD2 PRO A 20 3.564 -0.474 10.291 1.00 0.00 H new ATOM 0 HD3 PRO A 20 2.353 -1.287 9.319 1.00 0.00 H new ATOM 307 N GLU A 21 3.292 3.282 9.852 1.00 0.00 N ATOM 308 CA GLU A 21 3.972 4.553 10.061 1.00 0.00 C ATOM 309 C GLU A 21 3.623 5.527 8.936 1.00 0.00 C ATOM 310 O GLU A 21 3.194 6.651 9.192 1.00 0.00 O ATOM 311 CB GLU A 21 5.470 4.279 10.119 1.00 0.00 C ATOM 312 CG GLU A 21 5.953 3.520 11.326 1.00 0.00 C ATOM 313 CD GLU A 21 7.434 3.306 11.470 1.00 0.00 C ATOM 314 OE1 GLU A 21 8.004 4.305 11.961 1.00 0.00 O ATOM 315 OE2 GLU A 21 8.029 2.348 11.010 1.00 0.00 O ATOM 0 H GLU A 21 3.915 2.501 9.644 1.00 0.00 H new ATOM 0 HA GLU A 21 3.652 5.014 10.996 1.00 0.00 H new ATOM 0 HB2 GLU A 21 5.753 3.721 9.226 1.00 0.00 H new ATOM 0 HB3 GLU A 21 5.996 5.233 10.079 1.00 0.00 H new ATOM 0 HG2 GLU A 21 5.602 4.045 12.215 1.00 0.00 H new ATOM 0 HG3 GLU A 21 5.472 2.542 11.322 1.00 0.00 H new ATOM 322 N ARG A 22 3.545 4.978 7.726 1.00 0.00 N ATOM 323 CA ARG A 22 3.218 5.770 6.549 1.00 0.00 C ATOM 324 C ARG A 22 1.821 5.421 6.043 1.00 0.00 C ATOM 325 O ARG A 22 1.238 6.152 5.246 1.00 0.00 O ATOM 326 CB ARG A 22 4.242 5.564 5.424 1.00 0.00 C ATOM 327 CG ARG A 22 5.649 6.043 5.753 1.00 0.00 C ATOM 328 CD ARG A 22 5.891 7.427 5.252 1.00 0.00 C ATOM 329 NE ARG A 22 7.073 7.505 4.406 1.00 0.00 N ATOM 330 CZ ARG A 22 7.806 8.612 4.273 1.00 0.00 C ATOM 331 NH1 ARG A 22 7.393 9.781 4.754 1.00 0.00 N ATOM 332 NH2 ARG A 22 8.953 8.556 3.597 1.00 0.00 N ATOM 0 H ARG A 22 3.704 3.988 7.538 1.00 0.00 H new ATOM 0 HA ARG A 22 3.245 6.819 6.845 1.00 0.00 H new ATOM 0 HB2 ARG A 22 4.282 4.503 5.177 1.00 0.00 H new ATOM 0 HB3 ARG A 22 3.893 6.086 4.533 1.00 0.00 H new ATOM 0 HG2 ARG A 22 5.800 6.015 6.832 1.00 0.00 H new ATOM 0 HG3 ARG A 22 6.378 5.363 5.311 1.00 0.00 H new ATOM 0 HD2 ARG A 22 5.021 7.766 4.690 1.00 0.00 H new ATOM 0 HD3 ARG A 22 6.007 8.103 6.099 1.00 0.00 H new ATOM 0 HE ARG A 22 7.355 6.672 3.889 1.00 0.00 H new ATOM 0 HH11 ARG A 22 6.497 9.846 5.238 1.00 0.00 H new ATOM 0 HH12 ARG A 22 7.972 10.613 4.639 1.00 0.00 H new ATOM 0 HH21 ARG A 22 9.262 7.674 3.188 1.00 0.00 H new ATOM 0 HH22 ARG A 22 9.522 9.395 3.488 1.00 0.00 H new ATOM 346 N GLY A 23 1.369 4.224 6.404 1.00 0.00 N ATOM 347 CA GLY A 23 0.158 3.653 5.836 1.00 0.00 C ATOM 348 C GLY A 23 0.458 2.974 4.506 1.00 0.00 C ATOM 349 O GLY A 23 -0.417 2.829 3.654 1.00 0.00 O ATOM 0 H GLY A 23 1.829 3.629 7.093 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -0.270 2.931 6.531 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -0.586 4.436 5.691 1.00 0.00 H new ATOM 353 N GLU A 24 1.679 2.460 4.389 1.00 0.00 N ATOM 354 CA GLU A 24 2.180 1.973 3.108 1.00 0.00 C ATOM 355 C GLU A 24 1.979 0.460 3.011 1.00 0.00 C ATOM 356 O GLU A 24 1.911 -0.229 4.027 1.00 0.00 O ATOM 357 CB GLU A 24 3.653 2.348 3.009 1.00 0.00 C ATOM 358 CG GLU A 24 4.299 2.124 1.668 1.00 0.00 C ATOM 359 CD GLU A 24 4.918 3.310 0.983 1.00 0.00 C ATOM 360 OE1 GLU A 24 6.098 3.499 1.347 1.00 0.00 O ATOM 361 OE2 GLU A 24 4.302 4.078 0.264 1.00 0.00 O ATOM 0 H GLU A 24 2.338 2.370 5.163 1.00 0.00 H new ATOM 0 HA GLU A 24 1.636 2.426 2.279 1.00 0.00 H new ATOM 0 HB2 GLU A 24 3.758 3.401 3.270 1.00 0.00 H new ATOM 0 HB3 GLU A 24 4.204 1.777 3.756 1.00 0.00 H new ATOM 0 HG2 GLU A 24 5.073 1.366 1.791 1.00 0.00 H new ATOM 0 HG3 GLU A 24 3.547 1.706 0.999 1.00 0.00 H new ATOM 368 N ILE A 25 2.096 -0.051 1.790 1.00 0.00 N ATOM 369 CA ILE A 25 2.295 -1.477 1.564 1.00 0.00 C ATOM 370 C ILE A 25 3.522 -1.700 0.680 1.00 0.00 C ATOM 371 O ILE A 25 3.819 -0.875 -0.186 1.00 0.00 O ATOM 372 CB ILE A 25 1.004 -2.125 0.939 1.00 0.00 C ATOM 373 CG1 ILE A 25 -0.253 -1.562 1.651 1.00 0.00 C ATOM 374 CG2 ILE A 25 1.041 -3.669 0.963 1.00 0.00 C ATOM 375 CD1 ILE A 25 -0.813 -0.261 1.024 1.00 0.00 C ATOM 0 H ILE A 25 2.056 0.506 0.937 1.00 0.00 H new ATOM 0 HA ILE A 25 2.475 -1.968 2.521 1.00 0.00 H new ATOM 0 HB ILE A 25 0.963 -1.853 -0.116 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -1.034 -2.322 1.639 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -0.009 -1.372 2.696 1.00 0.00 H new ATOM 0 HG21 ILE A 25 0.126 -4.062 0.520 1.00 0.00 H new ATOM 0 HG22 ILE A 25 1.901 -4.021 0.393 1.00 0.00 H new ATOM 0 HG23 ILE A 25 1.123 -4.015 1.993 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -1.691 0.064 1.583 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -0.051 0.518 1.060 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -1.092 -0.448 -0.013 1.00 0.00 H new ATOM 387 N VAL A 26 4.328 -2.686 1.062 1.00 0.00 N ATOM 388 CA VAL A 26 5.657 -2.853 0.487 1.00 0.00 C ATOM 389 C VAL A 26 5.882 -4.315 0.095 1.00 0.00 C ATOM 390 O VAL A 26 5.194 -5.205 0.596 1.00 0.00 O ATOM 391 CB VAL A 26 6.741 -2.309 1.439 1.00 0.00 C ATOM 392 CG1 VAL A 26 8.090 -2.132 0.750 1.00 0.00 C ATOM 393 CG2 VAL A 26 6.308 -1.019 2.116 1.00 0.00 C ATOM 0 H VAL A 26 4.083 -3.381 1.767 1.00 0.00 H new ATOM 0 HA VAL A 26 5.732 -2.263 -0.427 1.00 0.00 H new ATOM 0 HB VAL A 26 6.869 -3.067 2.212 1.00 0.00 H new ATOM 0 HG11 VAL A 26 8.816 -1.747 1.466 1.00 0.00 H new ATOM 0 HG12 VAL A 26 8.432 -3.094 0.368 1.00 0.00 H new ATOM 0 HG13 VAL A 26 7.987 -1.429 -0.077 1.00 0.00 H new ATOM 0 HG21 VAL A 26 7.101 -0.671 2.778 1.00 0.00 H new ATOM 0 HG22 VAL A 26 6.108 -0.260 1.359 1.00 0.00 H new ATOM 0 HG23 VAL A 26 5.404 -1.199 2.697 1.00 0.00 H new ATOM 403 N CYS A 27 7.066 -4.550 -0.470 1.00 0.00 N ATOM 404 CA CYS A 27 7.490 -5.902 -0.820 1.00 0.00 C ATOM 405 C CYS A 27 8.476 -6.425 0.227 1.00 0.00 C ATOM 406 O CYS A 27 9.564 -5.863 0.384 1.00 0.00 O ATOM 407 CB CYS A 27 8.081 -5.937 -2.224 1.00 0.00 C ATOM 408 SG CYS A 27 8.356 -7.591 -2.905 1.00 0.00 S ATOM 0 H CYS A 27 7.746 -3.823 -0.694 1.00 0.00 H new ATOM 0 HA CYS A 27 6.621 -6.560 -0.823 1.00 0.00 H new ATOM 0 HB2 CYS A 27 7.416 -5.392 -2.894 1.00 0.00 H new ATOM 0 HB3 CYS A 27 9.031 -5.403 -2.214 1.00 0.00 H new ATOM 0 HG CYS A 27 8.109 -7.581 -4.181 1.00 0.00 H new ATOM 413 N ALA A 28 8.265 -7.688 0.597 1.00 0.00 N ATOM 414 CA ALA A 28 9.155 -8.372 1.524 1.00 0.00 C ATOM 415 C ALA A 28 10.188 -9.195 0.758 1.00 0.00 C ATOM 416 O ALA A 28 10.658 -10.226 1.231 1.00 0.00 O ATOM 417 CB ALA A 28 8.349 -9.250 2.475 1.00 0.00 C ATOM 0 H ALA A 28 7.484 -8.255 0.267 1.00 0.00 H new ATOM 0 HA ALA A 28 9.689 -7.629 2.117 1.00 0.00 H new ATOM 0 HB1 ALA A 28 9.025 -9.757 3.164 1.00 0.00 H new ATOM 0 HB2 ALA A 28 7.653 -8.630 3.040 1.00 0.00 H new ATOM 0 HB3 ALA A 28 7.792 -9.991 1.902 1.00 0.00 H new ATOM 423 N LYS A 29 10.523 -8.724 -0.440 1.00 0.00 N ATOM 424 CA LYS A 29 11.243 -9.541 -1.408 1.00 0.00 C ATOM 425 C LYS A 29 12.214 -8.687 -2.214 1.00 0.00 C ATOM 426 O LYS A 29 13.323 -9.116 -2.528 1.00 0.00 O ATOM 427 CB LYS A 29 10.298 -10.266 -2.365 1.00 0.00 C ATOM 428 CG LYS A 29 10.494 -11.783 -2.399 1.00 0.00 C ATOM 429 CD LYS A 29 11.573 -12.222 -3.371 1.00 0.00 C ATOM 430 CE LYS A 29 12.291 -13.448 -2.986 1.00 0.00 C ATOM 431 NZ LYS A 29 13.259 -13.190 -1.890 1.00 0.00 N ATOM 0 H LYS A 29 10.307 -7.781 -0.762 1.00 0.00 H new ATOM 0 HA LYS A 29 11.794 -10.290 -0.839 1.00 0.00 H new ATOM 0 HB2 LYS A 29 9.269 -10.049 -2.078 1.00 0.00 H new ATOM 0 HB3 LYS A 29 10.439 -9.869 -3.370 1.00 0.00 H new ATOM 0 HG2 LYS A 29 10.750 -12.133 -1.399 1.00 0.00 H new ATOM 0 HG3 LYS A 29 9.552 -12.259 -2.672 1.00 0.00 H new ATOM 0 HD2 LYS A 29 11.119 -12.376 -4.350 1.00 0.00 H new ATOM 0 HD3 LYS A 29 12.296 -11.413 -3.479 1.00 0.00 H new ATOM 0 HE2 LYS A 29 11.575 -14.206 -2.669 1.00 0.00 H new ATOM 0 HE3 LYS A 29 12.818 -13.849 -3.852 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 13.784 -14.062 -1.678 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 13.926 -12.448 -2.183 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 12.746 -12.879 -1.040 1.00 0.00 H new ATOM 445 N CYS A 30 11.802 -7.452 -2.490 1.00 0.00 N ATOM 446 CA CYS A 30 12.699 -6.451 -3.041 1.00 0.00 C ATOM 447 C CYS A 30 12.717 -5.182 -2.199 1.00 0.00 C ATOM 448 O CYS A 30 13.440 -4.232 -2.517 1.00 0.00 O ATOM 449 CB CYS A 30 12.419 -6.180 -4.511 1.00 0.00 C ATOM 450 SG CYS A 30 10.788 -5.515 -4.901 1.00 0.00 S ATOM 0 H CYS A 30 10.848 -7.124 -2.339 1.00 0.00 H new ATOM 0 HA CYS A 30 13.707 -6.863 -2.997 1.00 0.00 H new ATOM 0 HB2 CYS A 30 13.171 -5.482 -4.880 1.00 0.00 H new ATOM 0 HB3 CYS A 30 12.550 -7.111 -5.062 1.00 0.00 H new ATOM 0 HG CYS A 30 9.881 -6.181 -4.250 1.00 0.00 H new ATOM 455 N GLY A 31 11.698 -5.059 -1.343 1.00 0.00 N ATOM 456 CA GLY A 31 11.585 -3.901 -0.468 1.00 0.00 C ATOM 457 C GLY A 31 10.679 -2.831 -1.068 1.00 0.00 C ATOM 458 O GLY A 31 10.570 -1.730 -0.514 1.00 0.00 O ATOM 0 H GLY A 31 10.949 -5.743 -1.242 1.00 0.00 H new ATOM 0 HA2 GLY A 31 11.191 -4.212 0.499 1.00 0.00 H new ATOM 0 HA3 GLY A 31 12.575 -3.482 -0.289 1.00 0.00 H new ATOM 462 N TYR A 32 10.353 -3.031 -2.346 1.00 0.00 N ATOM 463 CA TYR A 32 9.613 -2.038 -3.111 1.00 0.00 C ATOM 464 C TYR A 32 8.226 -1.832 -2.497 1.00 0.00 C ATOM 465 O TYR A 32 7.447 -2.785 -2.408 1.00 0.00 O ATOM 466 CB TYR A 32 9.498 -2.439 -4.595 1.00 0.00 C ATOM 467 CG TYR A 32 8.686 -1.480 -5.439 1.00 0.00 C ATOM 468 CD1 TYR A 32 9.061 -0.143 -5.583 1.00 0.00 C ATOM 469 CD2 TYR A 32 7.634 -1.955 -6.224 1.00 0.00 C ATOM 470 CE1 TYR A 32 8.367 0.716 -6.434 1.00 0.00 C ATOM 471 CE2 TYR A 32 6.922 -1.108 -7.067 1.00 0.00 C ATOM 472 CZ TYR A 32 7.307 0.220 -7.189 1.00 0.00 C ATOM 473 OH TYR A 32 6.631 1.004 -8.084 1.00 0.00 O ATOM 0 H TYR A 32 10.592 -3.873 -2.869 1.00 0.00 H new ATOM 0 HA TYR A 32 10.163 -1.098 -3.069 1.00 0.00 H new ATOM 0 HB2 TYR A 32 10.500 -2.517 -5.017 1.00 0.00 H new ATOM 0 HB3 TYR A 32 9.048 -3.430 -4.658 1.00 0.00 H new ATOM 0 HD1 TYR A 32 9.905 0.233 -5.024 1.00 0.00 H new ATOM 0 HD2 TYR A 32 7.368 -3.001 -6.176 1.00 0.00 H new ATOM 0 HE1 TYR A 32 8.649 1.756 -6.507 1.00 0.00 H new ATOM 0 HE2 TYR A 32 6.075 -1.481 -7.623 1.00 0.00 H new ATOM 0 HH TYR A 32 5.926 0.476 -8.514 1.00 0.00 H new ATOM 483 N VAL A 33 7.827 -0.563 -2.426 1.00 0.00 N ATOM 484 CA VAL A 33 6.458 -0.203 -2.103 1.00 0.00 C ATOM 485 C VAL A 33 5.498 -0.773 -3.152 1.00 0.00 C ATOM 486 O VAL A 33 5.866 -0.918 -4.318 1.00 0.00 O ATOM 487 CB VAL A 33 6.307 1.318 -1.910 1.00 0.00 C ATOM 488 CG1 VAL A 33 4.864 1.731 -1.628 1.00 0.00 C ATOM 489 CG2 VAL A 33 7.237 1.844 -0.827 1.00 0.00 C ATOM 0 H VAL A 33 8.442 0.234 -2.590 1.00 0.00 H new ATOM 0 HA VAL A 33 6.191 -0.652 -1.146 1.00 0.00 H new ATOM 0 HB VAL A 33 6.596 1.774 -2.857 1.00 0.00 H new ATOM 0 HG11 VAL A 33 4.813 2.812 -1.500 1.00 0.00 H new ATOM 0 HG12 VAL A 33 4.231 1.434 -2.464 1.00 0.00 H new ATOM 0 HG13 VAL A 33 4.517 1.241 -0.718 1.00 0.00 H new ATOM 0 HG21 VAL A 33 7.100 2.920 -0.721 1.00 0.00 H new ATOM 0 HG22 VAL A 33 7.007 1.354 0.119 1.00 0.00 H new ATOM 0 HG23 VAL A 33 8.271 1.635 -1.102 1.00 0.00 H new ATOM 499 N ILE A 34 4.217 -0.725 -2.801 1.00 0.00 N ATOM 500 CA ILE A 34 3.147 -1.097 -3.720 1.00 0.00 C ATOM 501 C ILE A 34 2.208 0.095 -3.917 1.00 0.00 C ATOM 502 O ILE A 34 2.351 0.852 -4.875 1.00 0.00 O ATOM 503 CB ILE A 34 2.394 -2.362 -3.157 1.00 0.00 C ATOM 504 CG1 ILE A 34 3.371 -3.569 -3.167 1.00 0.00 C ATOM 505 CG2 ILE A 34 1.072 -2.670 -3.883 1.00 0.00 C ATOM 506 CD1 ILE A 34 3.677 -4.135 -4.575 1.00 0.00 C ATOM 0 H ILE A 34 3.893 -0.430 -1.880 1.00 0.00 H new ATOM 0 HA ILE A 34 3.554 -1.360 -4.696 1.00 0.00 H new ATOM 0 HB ILE A 34 2.090 -2.148 -2.133 1.00 0.00 H new ATOM 0 HG12 ILE A 34 4.308 -3.266 -2.700 1.00 0.00 H new ATOM 0 HG13 ILE A 34 2.951 -4.365 -2.552 1.00 0.00 H new ATOM 0 HG21 ILE A 34 0.611 -3.553 -3.441 1.00 0.00 H new ATOM 0 HG22 ILE A 34 0.396 -1.820 -3.785 1.00 0.00 H new ATOM 0 HG23 ILE A 34 1.271 -2.855 -4.939 1.00 0.00 H new ATOM 0 HD11 ILE A 34 4.367 -4.974 -4.488 1.00 0.00 H new ATOM 0 HD12 ILE A 34 2.751 -4.473 -5.040 1.00 0.00 H new ATOM 0 HD13 ILE A 34 4.129 -3.357 -5.190 1.00 0.00 H new ATOM 518 N GLU A 35 1.479 0.405 -2.847 1.00 0.00 N ATOM 519 CA GLU A 35 0.595 1.561 -2.830 1.00 0.00 C ATOM 520 C GLU A 35 0.826 2.380 -1.558 1.00 0.00 C ATOM 521 O GLU A 35 1.298 1.849 -0.553 1.00 0.00 O ATOM 522 CB GLU A 35 -0.840 1.057 -2.920 1.00 0.00 C ATOM 523 CG GLU A 35 -1.914 2.096 -2.743 1.00 0.00 C ATOM 524 CD GLU A 35 -2.582 2.628 -3.981 1.00 0.00 C ATOM 525 OE1 GLU A 35 -2.069 3.434 -4.735 1.00 0.00 O ATOM 526 OE2 GLU A 35 -3.781 2.282 -4.050 1.00 0.00 O ATOM 0 H GLU A 35 1.486 -0.132 -1.980 1.00 0.00 H new ATOM 0 HA GLU A 35 0.799 2.217 -3.676 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -0.978 0.582 -3.891 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -0.981 0.284 -2.164 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -2.686 1.674 -2.100 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -1.479 2.940 -2.207 1.00 0.00 H new