USER MOD reduce.3.24.130724 H: found=0, std=0, add=213, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 209 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 15 CYS SG : rot 80:sc= -0.711 USER MOD Set 1.2: A 18 CYS SG : rot -37:sc= 0.00383 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -3.04 K(o=-6,f=-11!) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -2.21! K(o=-6!,f=-9.9) USER MOD Single : A 11 LYS NZ :NH3+ -155:sc= -0.0195 (180deg=-0.292) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 165:sc= 1.2 (180deg=0.486) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 CYS SG : rot 180:sc= 0.0278 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 HIS : no HD1:sc=-0.00532 X(o=-0.0053,f=-0.32) USER MOD Single : A 33 MET CE :methyl 160:sc= 0 (180deg=-0.418) USER MOD Single : A 36 THR OG1 : rot -47:sc= 0.867 USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 -5.993 -6.895 -0.997 1.00 0.00 N ATOM 103 CA LYS A 11 -6.366 -5.488 -0.909 1.00 0.00 C ATOM 104 C LYS A 11 -6.819 -4.960 -2.266 1.00 0.00 C ATOM 105 O LYS A 11 -6.292 -5.336 -3.313 1.00 0.00 O ATOM 106 CB LYS A 11 -5.188 -4.658 -0.394 1.00 0.00 C ATOM 107 CG LYS A 11 -4.594 -5.184 0.902 1.00 0.00 C ATOM 108 CD LYS A 11 -5.540 -4.978 2.073 1.00 0.00 C ATOM 109 CE LYS A 11 -5.328 -3.622 2.729 1.00 0.00 C ATOM 110 NZ LYS A 11 -5.776 -3.616 4.149 1.00 0.00 N ATOM 0 HA LYS A 11 -7.197 -5.401 -0.209 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -4.410 -4.634 -1.157 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -5.517 -3.630 -0.242 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -4.370 -6.246 0.796 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -3.650 -4.678 1.102 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -6.571 -5.059 1.728 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -5.387 -5.767 2.809 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -4.272 -3.356 2.680 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -5.874 -2.860 2.173 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -6.018 -2.645 4.432 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -6.612 -4.226 4.252 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -5.011 -3.973 4.756 1.00 0.00 H new ATOM 124 N PRO A 12 -7.818 -4.065 -2.250 1.00 0.00 N ATOM 125 CA PRO A 12 -8.362 -3.464 -3.471 1.00 0.00 C ATOM 126 C PRO A 12 -7.380 -2.502 -4.131 1.00 0.00 C ATOM 127 O PRO A 12 -7.456 -2.250 -5.334 1.00 0.00 O ATOM 128 CB PRO A 12 -9.598 -2.709 -2.975 1.00 0.00 C ATOM 129 CG PRO A 12 -9.312 -2.415 -1.543 1.00 0.00 C ATOM 130 CD PRO A 12 -8.493 -3.570 -1.038 1.00 0.00 C ATOM 0 HA PRO A 12 -8.580 -4.214 -4.232 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -9.757 -1.793 -3.543 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -10.500 -3.311 -3.083 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -8.768 -1.476 -1.439 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -10.236 -2.313 -0.974 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -7.777 -3.254 -0.280 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -9.119 -4.338 -0.584 1.00 0.00 H new ATOM 138 N TYR A 13 -6.458 -1.968 -3.338 1.00 0.00 N ATOM 139 CA TYR A 13 -5.462 -1.032 -3.845 1.00 0.00 C ATOM 140 C TYR A 13 -4.110 -1.258 -3.174 1.00 0.00 C ATOM 141 O TYR A 13 -4.020 -1.357 -1.950 1.00 0.00 O ATOM 142 CB TYR A 13 -5.922 0.409 -3.618 1.00 0.00 C ATOM 143 CG TYR A 13 -7.299 0.698 -4.173 1.00 0.00 C ATOM 144 CD1 TYR A 13 -7.469 1.092 -5.494 1.00 0.00 C ATOM 145 CD2 TYR A 13 -8.430 0.578 -3.374 1.00 0.00 C ATOM 146 CE1 TYR A 13 -8.725 1.358 -6.004 1.00 0.00 C ATOM 147 CE2 TYR A 13 -9.690 0.841 -3.876 1.00 0.00 C ATOM 148 CZ TYR A 13 -9.832 1.231 -5.192 1.00 0.00 C ATOM 149 OH TYR A 13 -11.085 1.495 -5.696 1.00 0.00 O ATOM 0 H TYR A 13 -6.380 -2.168 -2.341 1.00 0.00 H new ATOM 0 HA TYR A 13 -5.350 -1.206 -4.915 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -5.919 0.619 -2.548 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -5.204 1.088 -4.078 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -6.604 1.192 -6.133 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -8.322 0.274 -2.343 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -8.839 1.664 -7.033 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -10.559 0.742 -3.242 1.00 0.00 H new ATOM 0 HH TYR A 13 -11.755 1.357 -4.995 1.00 0.00 H new ATOM 159 N LYS A 14 -3.060 -1.337 -3.984 1.00 0.00 N ATOM 160 CA LYS A 14 -1.712 -1.549 -3.471 1.00 0.00 C ATOM 161 C LYS A 14 -0.753 -0.491 -4.008 1.00 0.00 C ATOM 162 O LYS A 14 -0.935 0.023 -5.112 1.00 0.00 O ATOM 163 CB LYS A 14 -1.213 -2.945 -3.851 1.00 0.00 C ATOM 164 CG LYS A 14 0.079 -3.339 -3.156 1.00 0.00 C ATOM 165 CD LYS A 14 0.717 -4.552 -3.812 1.00 0.00 C ATOM 166 CE LYS A 14 1.458 -4.171 -5.084 1.00 0.00 C ATOM 167 NZ LYS A 14 2.724 -3.443 -4.793 1.00 0.00 N ATOM 0 H LYS A 14 -3.117 -1.257 -4.999 1.00 0.00 H new ATOM 0 HA LYS A 14 -1.746 -1.465 -2.385 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.984 -3.676 -3.608 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.063 -2.987 -4.930 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.777 -2.502 -3.181 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -0.122 -3.555 -2.107 1.00 0.00 H new ATOM 0 HD2 LYS A 14 1.409 -5.023 -3.114 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -0.052 -5.288 -4.044 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.680 -5.071 -5.658 1.00 0.00 H new ATOM 0 HE3 LYS A 14 0.815 -3.547 -5.705 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 3.318 -3.424 -5.647 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 2.505 -2.469 -4.502 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 3.234 -3.927 -4.027 1.00 0.00 H new ATOM 181 N CYS A 15 0.269 -0.171 -3.221 1.00 0.00 N ATOM 182 CA CYS A 15 1.257 0.825 -3.617 1.00 0.00 C ATOM 183 C CYS A 15 2.178 0.275 -4.702 1.00 0.00 C ATOM 184 O CYS A 15 2.694 -0.836 -4.588 1.00 0.00 O ATOM 185 CB CYS A 15 2.082 1.265 -2.407 1.00 0.00 C ATOM 186 SG CYS A 15 3.352 2.515 -2.787 1.00 0.00 S ATOM 0 H CYS A 15 0.434 -0.588 -2.305 1.00 0.00 H new ATOM 0 HA CYS A 15 0.726 1.688 -4.019 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.409 1.665 -1.648 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.567 0.390 -1.974 1.00 0.00 H new ATOM 0 HG CYS A 15 2.798 3.689 -2.859 1.00 0.00 H new ATOM 191 N GLU A 16 2.380 1.062 -5.755 1.00 0.00 N ATOM 192 CA GLU A 16 3.238 0.653 -6.860 1.00 0.00 C ATOM 193 C GLU A 16 4.688 1.050 -6.599 1.00 0.00 C ATOM 194 O GLU A 16 5.614 0.455 -7.149 1.00 0.00 O ATOM 195 CB GLU A 16 2.755 1.280 -8.170 1.00 0.00 C ATOM 196 CG GLU A 16 3.134 0.479 -9.404 1.00 0.00 C ATOM 197 CD GLU A 16 3.140 1.321 -10.666 1.00 0.00 C ATOM 198 OE1 GLU A 16 3.322 2.552 -10.556 1.00 0.00 O ATOM 199 OE2 GLU A 16 2.963 0.749 -11.762 1.00 0.00 O ATOM 0 H GLU A 16 1.961 1.985 -5.865 1.00 0.00 H new ATOM 0 HA GLU A 16 3.185 -0.433 -6.944 1.00 0.00 H new ATOM 0 HB2 GLU A 16 1.671 1.385 -8.134 1.00 0.00 H new ATOM 0 HB3 GLU A 16 3.170 2.284 -8.257 1.00 0.00 H new ATOM 0 HG2 GLU A 16 4.121 0.041 -9.259 1.00 0.00 H new ATOM 0 HG3 GLU A 16 2.433 -0.347 -9.526 1.00 0.00 H new ATOM 206 N GLU A 17 4.876 2.061 -5.755 1.00 0.00 N ATOM 207 CA GLU A 17 6.213 2.538 -5.422 1.00 0.00 C ATOM 208 C GLU A 17 6.981 1.491 -4.622 1.00 0.00 C ATOM 209 O GLU A 17 8.130 1.174 -4.933 1.00 0.00 O ATOM 210 CB GLU A 17 6.129 3.843 -4.626 1.00 0.00 C ATOM 211 CG GLU A 17 5.733 5.044 -5.468 1.00 0.00 C ATOM 212 CD GLU A 17 4.504 4.782 -6.317 1.00 0.00 C ATOM 213 OE1 GLU A 17 4.658 4.250 -7.436 1.00 0.00 O ATOM 214 OE2 GLU A 17 3.388 5.110 -5.861 1.00 0.00 O ATOM 0 H GLU A 17 4.120 2.564 -5.290 1.00 0.00 H new ATOM 0 HA GLU A 17 6.748 2.722 -6.354 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.406 3.721 -3.819 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.095 4.038 -4.161 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.543 5.895 -4.814 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.565 5.319 -6.116 1.00 0.00 H new ATOM 221 N CYS A 18 6.339 0.956 -3.589 1.00 0.00 N ATOM 222 CA CYS A 18 6.961 -0.056 -2.742 1.00 0.00 C ATOM 223 C CYS A 18 5.993 -1.203 -2.466 1.00 0.00 C ATOM 224 O CYS A 18 6.392 -2.366 -2.415 1.00 0.00 O ATOM 225 CB CYS A 18 7.420 0.566 -1.422 1.00 0.00 C ATOM 226 SG CYS A 18 6.058 1.091 -0.333 1.00 0.00 S ATOM 0 H CYS A 18 5.388 1.206 -3.318 1.00 0.00 H new ATOM 0 HA CYS A 18 7.828 -0.453 -3.270 1.00 0.00 H new ATOM 0 HB2 CYS A 18 8.039 -0.155 -0.889 1.00 0.00 H new ATOM 0 HB3 CYS A 18 8.050 1.428 -1.639 1.00 0.00 H new ATOM 0 HG CYS A 18 5.086 1.567 -1.053 1.00 0.00 H new ATOM 231 N GLY A 19 4.719 -0.867 -2.290 1.00 0.00 N ATOM 232 CA GLY A 19 3.715 -1.879 -2.022 1.00 0.00 C ATOM 233 C GLY A 19 3.427 -2.033 -0.541 1.00 0.00 C ATOM 234 O GLY A 19 4.197 -2.659 0.187 1.00 0.00 O ATOM 0 H GLY A 19 4.364 0.089 -2.328 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.794 -1.619 -2.543 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.050 -2.835 -2.425 1.00 0.00 H new ATOM 238 N LYS A 20 2.316 -1.459 -0.093 1.00 0.00 N ATOM 239 CA LYS A 20 1.927 -1.534 1.310 1.00 0.00 C ATOM 240 C LYS A 20 0.569 -2.211 1.463 1.00 0.00 C ATOM 241 O LYS A 20 0.356 -2.996 2.386 1.00 0.00 O ATOM 242 CB LYS A 20 1.883 -0.133 1.924 1.00 0.00 C ATOM 243 CG LYS A 20 3.204 0.306 2.532 1.00 0.00 C ATOM 244 CD LYS A 20 3.000 1.368 3.599 1.00 0.00 C ATOM 245 CE LYS A 20 4.290 2.118 3.893 1.00 0.00 C ATOM 246 NZ LYS A 20 5.183 1.351 4.805 1.00 0.00 N ATOM 0 H LYS A 20 1.668 -0.936 -0.682 1.00 0.00 H new ATOM 0 HA LYS A 20 2.672 -2.131 1.836 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.591 0.582 1.155 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.112 -0.107 2.694 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.710 -0.556 2.967 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.855 0.696 1.749 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.235 2.072 3.271 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.633 0.901 4.513 1.00 0.00 H new ATOM 0 HE2 LYS A 20 4.813 2.321 2.958 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.055 3.083 4.342 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 6.051 1.896 4.980 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.694 1.179 5.707 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 5.429 0.441 4.366 1.00 0.00 H new ATOM 260 N GLY A 21 -0.348 -1.902 0.550 1.00 0.00 N ATOM 261 CA GLY A 21 -1.674 -2.490 0.601 1.00 0.00 C ATOM 262 C GLY A 21 -2.646 -1.658 1.414 1.00 0.00 C ATOM 263 O GLY A 21 -2.411 -1.391 2.593 1.00 0.00 O ATOM 0 H GLY A 21 -0.196 -1.255 -0.224 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -2.057 -2.603 -0.413 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -1.609 -3.490 1.030 1.00 0.00 H new ATOM 267 N PHE A 22 -3.740 -1.245 0.783 1.00 0.00 N ATOM 268 CA PHE A 22 -4.751 -0.436 1.455 1.00 0.00 C ATOM 269 C PHE A 22 -6.151 -0.808 0.977 1.00 0.00 C ATOM 270 O PHE A 22 -6.311 -1.551 0.008 1.00 0.00 O ATOM 271 CB PHE A 22 -4.493 1.051 1.205 1.00 0.00 C ATOM 272 CG PHE A 22 -3.056 1.450 1.389 1.00 0.00 C ATOM 273 CD1 PHE A 22 -2.134 1.258 0.373 1.00 0.00 C ATOM 274 CD2 PHE A 22 -2.628 2.016 2.579 1.00 0.00 C ATOM 275 CE1 PHE A 22 -0.812 1.624 0.539 1.00 0.00 C ATOM 276 CE2 PHE A 22 -1.307 2.384 2.751 1.00 0.00 C ATOM 277 CZ PHE A 22 -0.398 2.187 1.731 1.00 0.00 C ATOM 0 H PHE A 22 -3.949 -1.457 -0.193 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.687 -0.634 2.525 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.804 1.300 0.190 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.114 1.638 1.882 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.452 0.817 -0.560 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.334 2.171 3.381 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.104 1.470 -0.262 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.986 2.825 3.683 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.635 2.472 1.864 1.00 0.00 H new ATOM 287 N ILE A 23 -7.162 -0.288 1.665 1.00 0.00 N ATOM 288 CA ILE A 23 -8.549 -0.565 1.311 1.00 0.00 C ATOM 289 C ILE A 23 -9.161 0.597 0.537 1.00 0.00 C ATOM 290 O ILE A 23 -9.690 0.415 -0.560 1.00 0.00 O ATOM 291 CB ILE A 23 -9.404 -0.842 2.562 1.00 0.00 C ATOM 292 CG1 ILE A 23 -8.812 -2.001 3.365 1.00 0.00 C ATOM 293 CG2 ILE A 23 -10.841 -1.146 2.164 1.00 0.00 C ATOM 294 CD1 ILE A 23 -8.981 -3.348 2.697 1.00 0.00 C ATOM 0 H ILE A 23 -7.047 0.327 2.470 1.00 0.00 H new ATOM 0 HA ILE A 23 -8.543 -1.454 0.681 1.00 0.00 H new ATOM 0 HB ILE A 23 -9.402 0.049 3.190 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -7.750 -1.815 3.527 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -9.284 -2.030 4.347 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -11.433 -1.340 3.058 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -11.259 -0.293 1.630 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -10.862 -2.024 1.518 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -8.538 -4.123 3.323 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -10.042 -3.556 2.560 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -8.485 -3.338 1.726 1.00 0.00 H new ATOM 306 N CYS A 24 -9.085 1.791 1.115 1.00 0.00 N ATOM 307 CA CYS A 24 -9.631 2.984 0.478 1.00 0.00 C ATOM 308 C CYS A 24 -8.724 3.461 -0.652 1.00 0.00 C ATOM 309 O CYS A 24 -7.593 2.996 -0.792 1.00 0.00 O ATOM 310 CB CYS A 24 -9.811 4.100 1.509 1.00 0.00 C ATOM 311 SG CYS A 24 -11.135 5.265 1.112 1.00 0.00 S ATOM 0 H CYS A 24 -8.651 1.958 2.023 1.00 0.00 H new ATOM 0 HA CYS A 24 -10.603 2.728 0.056 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -10.015 3.652 2.481 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -8.874 4.649 1.601 1.00 0.00 H new ATOM 0 HG CYS A 24 -11.211 6.169 2.043 1.00 0.00 H new ATOM 317 N ARG A 25 -9.229 4.390 -1.457 1.00 0.00 N ATOM 318 CA ARG A 25 -8.467 4.928 -2.577 1.00 0.00 C ATOM 319 C ARG A 25 -7.648 6.141 -2.145 1.00 0.00 C ATOM 320 O ARG A 25 -6.468 6.255 -2.474 1.00 0.00 O ATOM 321 CB ARG A 25 -9.404 5.313 -3.722 1.00 0.00 C ATOM 322 CG ARG A 25 -8.769 5.189 -5.097 1.00 0.00 C ATOM 323 CD ARG A 25 -9.709 5.671 -6.191 1.00 0.00 C ATOM 324 NE ARG A 25 -10.053 7.082 -6.035 1.00 0.00 N ATOM 325 CZ ARG A 25 -11.038 7.517 -5.257 1.00 0.00 C ATOM 326 NH1 ARG A 25 -11.773 6.655 -4.568 1.00 0.00 N ATOM 327 NH2 ARG A 25 -11.290 8.816 -5.167 1.00 0.00 N ATOM 0 H ARG A 25 -10.163 4.786 -1.354 1.00 0.00 H new ATOM 0 HA ARG A 25 -7.782 4.154 -2.923 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -10.291 4.681 -3.682 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -9.738 6.340 -3.577 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -7.847 5.769 -5.127 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -8.498 4.150 -5.281 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -9.242 5.517 -7.164 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -10.620 5.072 -6.176 1.00 0.00 H new ATOM 0 HE ARG A 25 -9.507 7.771 -6.552 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -11.583 5.655 -4.635 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -12.529 6.992 -3.971 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -10.727 9.483 -5.696 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -12.047 9.148 -4.569 1.00 0.00 H new ATOM 341 N ARG A 26 -8.285 7.045 -1.407 1.00 0.00 N ATOM 342 CA ARG A 26 -7.617 8.251 -0.932 1.00 0.00 C ATOM 343 C ARG A 26 -6.392 7.899 -0.093 1.00 0.00 C ATOM 344 O ARG A 26 -5.299 8.416 -0.324 1.00 0.00 O ATOM 345 CB ARG A 26 -8.583 9.104 -0.109 1.00 0.00 C ATOM 346 CG ARG A 26 -9.518 9.953 -0.955 1.00 0.00 C ATOM 347 CD ARG A 26 -10.063 11.135 -0.168 1.00 0.00 C ATOM 348 NE ARG A 26 -10.703 12.121 -1.034 1.00 0.00 N ATOM 349 CZ ARG A 26 -11.913 11.962 -1.560 1.00 0.00 C ATOM 350 NH1 ARG A 26 -12.610 10.863 -1.308 1.00 0.00 N ATOM 351 NH2 ARG A 26 -12.428 12.905 -2.339 1.00 0.00 N ATOM 0 H ARG A 26 -9.262 6.965 -1.125 1.00 0.00 H new ATOM 0 HA ARG A 26 -7.290 8.821 -1.801 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -9.177 8.451 0.530 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -8.008 9.756 0.549 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -8.986 10.315 -1.835 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -10.345 9.340 -1.312 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -10.783 10.779 0.569 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -9.251 11.609 0.383 1.00 0.00 H new ATOM 0 HE ARG A 26 -10.194 12.979 -1.247 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -12.218 10.137 -0.709 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -13.538 10.744 -1.713 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -11.895 13.752 -2.534 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -13.357 12.782 -2.742 1.00 0.00 H new ATOM 365 N ASP A 27 -6.582 7.016 0.881 1.00 0.00 N ATOM 366 CA ASP A 27 -5.493 6.594 1.755 1.00 0.00 C ATOM 367 C ASP A 27 -4.234 6.296 0.947 1.00 0.00 C ATOM 368 O ASP A 27 -3.145 6.768 1.277 1.00 0.00 O ATOM 369 CB ASP A 27 -5.904 5.359 2.557 1.00 0.00 C ATOM 370 CG ASP A 27 -5.631 4.067 1.812 1.00 0.00 C ATOM 371 OD1 ASP A 27 -4.443 3.738 1.609 1.00 0.00 O ATOM 372 OD2 ASP A 27 -6.605 3.384 1.433 1.00 0.00 O ATOM 0 H ASP A 27 -7.480 6.578 1.086 1.00 0.00 H new ATOM 0 HA ASP A 27 -5.276 7.409 2.445 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -5.366 5.349 3.505 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -6.966 5.421 2.794 1.00 0.00 H new ATOM 377 N LEU A 28 -4.389 5.508 -0.111 1.00 0.00 N ATOM 378 CA LEU A 28 -3.264 5.145 -0.966 1.00 0.00 C ATOM 379 C LEU A 28 -2.439 6.374 -1.332 1.00 0.00 C ATOM 380 O LEU A 28 -1.278 6.495 -0.938 1.00 0.00 O ATOM 381 CB LEU A 28 -3.765 4.456 -2.237 1.00 0.00 C ATOM 382 CG LEU A 28 -2.713 4.184 -3.313 1.00 0.00 C ATOM 383 CD1 LEU A 28 -1.635 3.252 -2.781 1.00 0.00 C ATOM 384 CD2 LEU A 28 -3.362 3.597 -4.557 1.00 0.00 C ATOM 0 H LEU A 28 -5.283 5.108 -0.398 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.627 4.455 -0.413 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.222 3.507 -1.956 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.552 5.071 -2.674 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.245 5.130 -3.584 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.895 3.069 -3.560 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.150 3.711 -1.920 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.087 2.306 -2.481 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.598 3.410 -5.312 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.857 2.660 -4.302 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.096 4.300 -4.950 1.00 0.00 H new ATOM 396 N TYR A 29 -3.045 7.285 -2.085 1.00 0.00 N ATOM 397 CA TYR A 29 -2.367 8.505 -2.504 1.00 0.00 C ATOM 398 C TYR A 29 -1.633 9.151 -1.332 1.00 0.00 C ATOM 399 O TYR A 29 -0.450 9.478 -1.428 1.00 0.00 O ATOM 400 CB TYR A 29 -3.371 9.494 -3.098 1.00 0.00 C ATOM 401 CG TYR A 29 -4.059 8.983 -4.344 1.00 0.00 C ATOM 402 CD1 TYR A 29 -3.324 8.542 -5.436 1.00 0.00 C ATOM 403 CD2 TYR A 29 -5.446 8.941 -4.427 1.00 0.00 C ATOM 404 CE1 TYR A 29 -3.949 8.074 -6.577 1.00 0.00 C ATOM 405 CE2 TYR A 29 -6.079 8.474 -5.563 1.00 0.00 C ATOM 406 CZ TYR A 29 -5.326 8.042 -6.635 1.00 0.00 C ATOM 407 OH TYR A 29 -5.952 7.577 -7.768 1.00 0.00 O ATOM 0 H TYR A 29 -4.006 7.201 -2.418 1.00 0.00 H new ATOM 0 HA TYR A 29 -1.635 8.239 -3.266 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -4.125 9.729 -2.347 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -2.855 10.425 -3.334 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -2.245 8.565 -5.394 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -6.039 9.279 -3.590 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -3.362 7.735 -7.418 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -7.158 8.447 -5.611 1.00 0.00 H new ATOM 0 HH TYR A 29 -6.923 7.620 -7.646 1.00 0.00 H new ATOM 417 N THR A 30 -2.346 9.331 -0.224 1.00 0.00 N ATOM 418 CA THR A 30 -1.765 9.937 0.968 1.00 0.00 C ATOM 419 C THR A 30 -0.367 9.393 1.236 1.00 0.00 C ATOM 420 O THR A 30 0.571 10.154 1.478 1.00 0.00 O ATOM 421 CB THR A 30 -2.645 9.693 2.208 1.00 0.00 C ATOM 422 OG1 THR A 30 -3.978 10.157 1.962 1.00 0.00 O ATOM 423 CG2 THR A 30 -2.073 10.403 3.426 1.00 0.00 C ATOM 0 H THR A 30 -3.326 9.066 -0.128 1.00 0.00 H new ATOM 0 HA THR A 30 -1.705 11.009 0.780 1.00 0.00 H new ATOM 0 HB THR A 30 -2.664 8.622 2.407 1.00 0.00 H new ATOM 0 HG1 THR A 30 -4.532 9.997 2.755 1.00 0.00 H new ATOM 0 HG21 THR A 30 -2.712 10.216 4.289 1.00 0.00 H new ATOM 0 HG22 THR A 30 -1.070 10.027 3.628 1.00 0.00 H new ATOM 0 HG23 THR A 30 -2.027 11.475 3.234 1.00 0.00 H new ATOM 431 N HIS A 31 -0.232 8.071 1.190 1.00 0.00 N ATOM 432 CA HIS A 31 1.053 7.425 1.427 1.00 0.00 C ATOM 433 C HIS A 31 2.128 8.001 0.511 1.00 0.00 C ATOM 434 O HIS A 31 3.234 8.312 0.953 1.00 0.00 O ATOM 435 CB HIS A 31 0.937 5.916 1.211 1.00 0.00 C ATOM 436 CG HIS A 31 2.259 5.229 1.057 1.00 0.00 C ATOM 437 ND1 HIS A 31 3.266 5.317 1.995 1.00 0.00 N ATOM 438 CD2 HIS A 31 2.736 4.438 0.068 1.00 0.00 C ATOM 439 CE1 HIS A 31 4.306 4.611 1.588 1.00 0.00 C ATOM 440 NE2 HIS A 31 4.010 4.067 0.421 1.00 0.00 N ATOM 0 H HIS A 31 -0.997 7.427 0.991 1.00 0.00 H new ATOM 0 HA HIS A 31 1.342 7.615 2.461 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.405 5.477 2.055 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.334 5.730 0.322 1.00 0.00 H new ATOM 0 HD1 HIS A 31 3.216 5.845 2.867 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.212 4.152 -0.832 1.00 0.00 H new ATOM 0 HE1 HIS A 31 5.240 4.498 2.119 1.00 0.00 H new ATOM 448 N HIS A 32 1.796 8.139 -0.769 1.00 0.00 N ATOM 449 CA HIS A 32 2.733 8.677 -1.748 1.00 0.00 C ATOM 450 C HIS A 32 3.504 9.860 -1.170 1.00 0.00 C ATOM 451 O HIS A 32 4.612 10.167 -1.610 1.00 0.00 O ATOM 452 CB HIS A 32 1.991 9.108 -3.014 1.00 0.00 C ATOM 453 CG HIS A 32 2.896 9.385 -4.174 1.00 0.00 C ATOM 454 ND1 HIS A 32 3.546 10.588 -4.351 1.00 0.00 N ATOM 455 CD2 HIS A 32 3.258 8.605 -5.220 1.00 0.00 C ATOM 456 CE1 HIS A 32 4.268 10.537 -5.456 1.00 0.00 C ATOM 457 NE2 HIS A 32 4.112 9.344 -6.002 1.00 0.00 N ATOM 0 H HIS A 32 0.885 7.886 -1.152 1.00 0.00 H new ATOM 0 HA HIS A 32 3.444 7.891 -2.002 1.00 0.00 H new ATOM 0 HB2 HIS A 32 1.284 8.327 -3.294 1.00 0.00 H new ATOM 0 HB3 HIS A 32 1.408 10.003 -2.797 1.00 0.00 H new ATOM 0 HD2 HIS A 32 2.935 7.591 -5.405 1.00 0.00 H new ATOM 0 HE1 HIS A 32 4.882 11.335 -5.847 1.00 0.00 H new ATOM 0 HE2 HIS A 32 4.554 9.024 -6.864 1.00 0.00 H new ATOM 465 N MET A 33 2.910 10.521 -0.182 1.00 0.00 N ATOM 466 CA MET A 33 3.541 11.670 0.457 1.00 0.00 C ATOM 467 C MET A 33 4.936 11.314 0.959 1.00 0.00 C ATOM 468 O MET A 33 5.890 12.066 0.759 1.00 0.00 O ATOM 469 CB MET A 33 2.681 12.172 1.619 1.00 0.00 C ATOM 470 CG MET A 33 1.401 12.861 1.174 1.00 0.00 C ATOM 471 SD MET A 33 0.238 13.109 2.529 1.00 0.00 S ATOM 472 CE MET A 33 -1.156 13.816 1.654 1.00 0.00 C ATOM 0 H MET A 33 1.993 10.281 0.194 1.00 0.00 H new ATOM 0 HA MET A 33 3.632 12.462 -0.286 1.00 0.00 H new ATOM 0 HB2 MET A 33 2.426 11.330 2.262 1.00 0.00 H new ATOM 0 HB3 MET A 33 3.267 12.866 2.221 1.00 0.00 H new ATOM 0 HG2 MET A 33 1.648 13.826 0.731 1.00 0.00 H new ATOM 0 HG3 MET A 33 0.924 12.265 0.396 1.00 0.00 H new ATOM 0 HE1 MET A 33 -2.059 13.699 2.253 1.00 0.00 H new ATOM 0 HE2 MET A 33 -0.974 14.876 1.475 1.00 0.00 H new ATOM 0 HE3 MET A 33 -1.285 13.304 0.700 1.00 0.00 H new ATOM 482 N VAL A 34 5.049 10.162 1.613 1.00 0.00 N ATOM 483 CA VAL A 34 6.328 9.706 2.144 1.00 0.00 C ATOM 484 C VAL A 34 7.280 9.311 1.020 1.00 0.00 C ATOM 485 O VAL A 34 8.496 9.264 1.209 1.00 0.00 O ATOM 486 CB VAL A 34 6.147 8.506 3.093 1.00 0.00 C ATOM 487 CG1 VAL A 34 5.503 8.950 4.397 1.00 0.00 C ATOM 488 CG2 VAL A 34 5.321 7.418 2.424 1.00 0.00 C ATOM 0 H VAL A 34 4.270 9.527 1.788 1.00 0.00 H new ATOM 0 HA VAL A 34 6.754 10.540 2.702 1.00 0.00 H new ATOM 0 HB VAL A 34 7.130 8.094 3.323 1.00 0.00 H new ATOM 0 HG11 VAL A 34 5.383 8.089 5.055 1.00 0.00 H new ATOM 0 HG12 VAL A 34 6.137 9.692 4.882 1.00 0.00 H new ATOM 0 HG13 VAL A 34 4.526 9.388 4.190 1.00 0.00 H new ATOM 0 HG21 VAL A 34 5.203 6.578 3.109 1.00 0.00 H new ATOM 0 HG22 VAL A 34 4.340 7.814 2.164 1.00 0.00 H new ATOM 0 HG23 VAL A 34 5.828 7.081 1.520 1.00 0.00 H new ATOM 498 N HIS A 35 6.719 9.028 -0.152 1.00 0.00 N ATOM 499 CA HIS A 35 7.518 8.638 -1.308 1.00 0.00 C ATOM 500 C HIS A 35 8.069 9.866 -2.026 1.00 0.00 C ATOM 501 O HIS A 35 9.128 9.809 -2.653 1.00 0.00 O ATOM 502 CB HIS A 35 6.680 7.801 -2.274 1.00 0.00 C ATOM 503 CG HIS A 35 6.727 6.332 -1.990 1.00 0.00 C ATOM 504 ND1 HIS A 35 7.881 5.584 -2.082 1.00 0.00 N ATOM 505 CD2 HIS A 35 5.752 5.471 -1.611 1.00 0.00 C ATOM 506 CE1 HIS A 35 7.615 4.327 -1.774 1.00 0.00 C ATOM 507 NE2 HIS A 35 6.330 4.232 -1.484 1.00 0.00 N ATOM 0 H HIS A 35 5.714 9.062 -0.326 1.00 0.00 H new ATOM 0 HA HIS A 35 8.357 8.039 -0.954 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.644 8.138 -2.230 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.029 7.977 -3.291 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.714 5.714 -1.441 1.00 0.00 H new ATOM 0 HE1 HIS A 35 8.327 3.515 -1.762 1.00 0.00 H new ATOM 0 HE2 HIS A 35 5.846 3.377 -1.210 1.00 0.00 H new ATOM 515 N THR A 36 7.344 10.977 -1.932 1.00 0.00 N ATOM 516 CA THR A 36 7.760 12.218 -2.574 1.00 0.00 C ATOM 517 C THR A 36 8.088 13.288 -1.539 1.00 0.00 C ATOM 518 O THR A 36 8.018 14.483 -1.825 1.00 0.00 O ATOM 519 CB THR A 36 6.669 12.752 -3.521 1.00 0.00 C ATOM 520 OG1 THR A 36 7.168 13.872 -4.260 1.00 0.00 O ATOM 521 CG2 THR A 36 5.430 13.165 -2.741 1.00 0.00 C ATOM 0 H THR A 36 6.466 11.042 -1.417 1.00 0.00 H new ATOM 0 HA THR A 36 8.655 11.991 -3.154 1.00 0.00 H new ATOM 0 HB THR A 36 6.395 11.954 -4.211 1.00 0.00 H new ATOM 0 HG1 THR A 36 7.614 14.495 -3.649 1.00 0.00 H new ATOM 0 HG21 THR A 36 4.673 13.539 -3.431 1.00 0.00 H new ATOM 0 HG22 THR A 36 5.036 12.304 -2.202 1.00 0.00 H new ATOM 0 HG23 THR A 36 5.692 13.949 -2.030 1.00 0.00 H new