USER MOD reduce.3.24.130724 H: found=0, std=0, add=201, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 203 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 Single : A 2 THR OG1 : rot -36:sc= 0.781 USER MOD Single : A 13 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 14 SER OG : rot 180:sc= 0.0316 USER MOD Single : A 19 HIS : no HE2:sc= -5.83! C(o=-5.8!,f=-8.7!) USER MOD Single : A 25 ASN : amide:sc= -7.91! C(o=-7.9!,f=-14!) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 ASN :FLIP amide:sc= -2.2! C(o=-6.4!,f=-2.2!) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 ASN : amide:sc= -1.24 K(o=-1.2,f=-2.6!) USER MOD ----------------------------------------------------------------- ATOM 13 N THR A 2 4.070 1.458 -5.515 1.00 1.00 N ATOM 14 CA THR A 2 4.445 2.782 -4.945 1.00 1.00 C ATOM 15 C THR A 2 3.200 3.590 -4.597 1.00 1.00 C ATOM 16 O THR A 2 2.262 3.654 -5.367 1.00 1.00 O ATOM 17 CB THR A 2 5.247 3.544 -6.002 1.00 1.00 C ATOM 18 OG1 THR A 2 4.605 3.269 -7.233 1.00 1.00 O ATOM 19 CG2 THR A 2 6.651 2.946 -6.153 1.00 1.00 C ATOM 0 HA THR A 2 5.030 2.633 -4.037 1.00 1.00 H new ATOM 0 HB THR A 2 5.308 4.598 -5.732 1.00 1.00 H new ATOM 0 HG1 THR A 2 4.282 2.344 -7.234 1.00 1.00 H new ATOM 0 HG21 THR A 2 7.204 3.503 -6.909 1.00 1.00 H new ATOM 0 HG22 THR A 2 7.177 3.007 -5.200 1.00 1.00 H new ATOM 0 HG23 THR A 2 6.571 1.902 -6.457 1.00 1.00 H new ATOM 27 N CYS A 3 3.221 4.188 -3.443 1.00 1.00 N ATOM 28 CA CYS A 3 2.056 5.001 -3.006 1.00 1.00 C ATOM 29 C CYS A 3 1.679 6.053 -4.043 1.00 1.00 C ATOM 30 O CYS A 3 2.177 6.054 -5.151 1.00 1.00 O ATOM 31 CB CYS A 3 2.446 5.721 -1.710 1.00 1.00 C ATOM 32 SG CYS A 3 1.474 5.351 -0.234 1.00 1.00 S ATOM 0 H CYS A 3 3.996 4.149 -2.781 1.00 1.00 H new ATOM 0 HA CYS A 3 1.201 4.339 -2.867 1.00 1.00 H new ATOM 0 HB2 CYS A 3 3.489 5.487 -1.495 1.00 1.00 H new ATOM 0 HB3 CYS A 3 2.390 6.795 -1.890 1.00 1.00 H new ATOM 160 N HIS A 13 -3.794 5.185 0.923 1.00 1.00 N ATOM 161 CA HIS A 13 -3.641 4.199 2.026 1.00 1.00 C ATOM 162 C HIS A 13 -4.372 2.894 1.714 1.00 1.00 C ATOM 163 O HIS A 13 -3.770 1.841 1.638 1.00 1.00 O ATOM 164 CB HIS A 13 -4.265 4.810 3.292 1.00 1.00 C ATOM 165 CG HIS A 13 -3.197 5.590 4.067 1.00 1.00 C ATOM 166 ND1 HIS A 13 -3.029 5.534 5.314 1.00 1.00 N ATOM 167 CD2 HIS A 13 -2.241 6.477 3.612 1.00 1.00 C ATOM 168 CE1 HIS A 13 -2.070 6.291 5.680 1.00 1.00 C ATOM 169 NE2 HIS A 13 -1.513 6.928 4.658 1.00 1.00 N ATOM 0 HA HIS A 13 -2.582 3.978 2.158 1.00 1.00 H new ATOM 0 HB2 HIS A 13 -5.088 5.472 3.021 1.00 1.00 H new ATOM 0 HB3 HIS A 13 -4.682 4.023 3.920 1.00 1.00 H new ATOM 0 HD2 HIS A 13 -2.097 6.765 2.581 1.00 1.00 H new ATOM 0 HE1 HIS A 13 -1.748 6.401 6.705 1.00 1.00 H new ATOM 0 HE2 HIS A 13 -0.735 7.588 4.661 1.00 1.00 H new ATOM 178 N SER A 14 -5.657 2.993 1.544 1.00 1.00 N ATOM 179 CA SER A 14 -6.467 1.780 1.243 1.00 1.00 C ATOM 180 C SER A 14 -5.819 0.887 0.191 1.00 1.00 C ATOM 181 O SER A 14 -5.599 -0.283 0.438 1.00 1.00 O ATOM 182 CB SER A 14 -7.838 2.232 0.726 1.00 1.00 C ATOM 183 OG SER A 14 -8.276 3.180 1.689 1.00 1.00 O ATOM 0 H SER A 14 -6.185 3.864 1.600 1.00 1.00 H new ATOM 0 HA SER A 14 -6.550 1.198 2.161 1.00 1.00 H new ATOM 0 HB2 SER A 14 -7.763 2.677 -0.266 1.00 1.00 H new ATOM 0 HB3 SER A 14 -8.531 1.394 0.648 1.00 1.00 H new ATOM 0 HG SER A 14 -9.156 3.525 1.431 1.00 1.00 H new ATOM 189 N ALA A 15 -5.547 1.442 -0.968 1.00 1.00 N ATOM 190 CA ALA A 15 -4.915 0.623 -2.044 1.00 1.00 C ATOM 191 C ALA A 15 -3.880 -0.317 -1.462 1.00 1.00 C ATOM 192 O ALA A 15 -4.005 -1.522 -1.560 1.00 1.00 O ATOM 193 CB ALA A 15 -4.209 1.558 -3.025 1.00 1.00 C ATOM 0 H ALA A 15 -5.734 2.415 -1.210 1.00 1.00 H new ATOM 0 HA ALA A 15 -5.691 0.042 -2.542 1.00 1.00 H new ATOM 0 HB1 ALA A 15 -3.743 0.971 -3.816 1.00 1.00 H new ATOM 0 HB2 ALA A 15 -4.936 2.243 -3.462 1.00 1.00 H new ATOM 0 HB3 ALA A 15 -3.444 2.128 -2.498 1.00 1.00 H new ATOM 199 N CYS A 16 -2.875 0.251 -0.867 1.00 1.00 N ATOM 200 CA CYS A 16 -1.827 -0.595 -0.270 1.00 1.00 C ATOM 201 C CYS A 16 -2.451 -1.732 0.528 1.00 1.00 C ATOM 202 O CYS A 16 -2.272 -2.879 0.196 1.00 1.00 O ATOM 203 CB CYS A 16 -0.976 0.272 0.668 1.00 1.00 C ATOM 204 SG CYS A 16 0.823 0.179 0.479 1.00 1.00 S ATOM 0 H CYS A 16 -2.739 1.257 -0.771 1.00 1.00 H new ATOM 0 HA CYS A 16 -1.212 -1.021 -1.062 1.00 1.00 H new ATOM 0 HB2 CYS A 16 -1.276 1.311 0.532 1.00 1.00 H new ATOM 0 HB3 CYS A 16 -1.222 0.000 1.695 1.00 1.00 H new ATOM 209 N ALA A 17 -3.211 -1.390 1.542 1.00 1.00 N ATOM 210 CA ALA A 17 -3.846 -2.453 2.371 1.00 1.00 C ATOM 211 C ALA A 17 -4.891 -3.238 1.589 1.00 1.00 C ATOM 212 O ALA A 17 -5.425 -4.213 2.081 1.00 1.00 O ATOM 213 CB ALA A 17 -4.542 -1.783 3.562 1.00 1.00 C ATOM 0 H ALA A 17 -3.415 -0.432 1.826 1.00 1.00 H new ATOM 0 HA ALA A 17 -3.067 -3.146 2.691 1.00 1.00 H new ATOM 0 HB1 ALA A 17 -5.014 -2.544 4.183 1.00 1.00 H new ATOM 0 HB2 ALA A 17 -3.807 -1.237 4.153 1.00 1.00 H new ATOM 0 HB3 ALA A 17 -5.301 -1.090 3.198 1.00 1.00 H new ATOM 219 N ALA A 18 -5.167 -2.812 0.394 1.00 1.00 N ATOM 220 CA ALA A 18 -6.178 -3.547 -0.399 1.00 1.00 C ATOM 221 C ALA A 18 -5.578 -4.800 -0.994 1.00 1.00 C ATOM 222 O ALA A 18 -5.965 -5.902 -0.649 1.00 1.00 O ATOM 223 CB ALA A 18 -6.679 -2.633 -1.526 1.00 1.00 C ATOM 0 H ALA A 18 -4.745 -2.002 -0.061 1.00 1.00 H new ATOM 0 HA ALA A 18 -7.005 -3.835 0.250 1.00 1.00 H new ATOM 0 HB1 ALA A 18 -7.425 -3.162 -2.119 1.00 1.00 H new ATOM 0 HB2 ALA A 18 -7.126 -1.737 -1.096 1.00 1.00 H new ATOM 0 HB3 ALA A 18 -5.842 -2.350 -2.164 1.00 1.00 H new ATOM 229 N HIS A 19 -4.643 -4.627 -1.876 1.00 1.00 N ATOM 230 CA HIS A 19 -4.033 -5.821 -2.472 1.00 1.00 C ATOM 231 C HIS A 19 -3.378 -6.630 -1.367 1.00 1.00 C ATOM 232 O HIS A 19 -3.314 -7.834 -1.441 1.00 1.00 O ATOM 233 CB HIS A 19 -2.972 -5.415 -3.506 1.00 1.00 C ATOM 234 CG HIS A 19 -2.813 -3.897 -3.518 1.00 1.00 C ATOM 235 ND1 HIS A 19 -3.542 -3.091 -4.162 1.00 1.00 N ATOM 236 CD2 HIS A 19 -1.878 -3.111 -2.884 1.00 1.00 C ATOM 237 CE1 HIS A 19 -3.153 -1.890 -3.990 1.00 1.00 C ATOM 238 NE2 HIS A 19 -2.098 -1.811 -3.188 1.00 1.00 N ATOM 0 H HIS A 19 -4.285 -3.729 -2.200 1.00 1.00 H new ATOM 0 HA HIS A 19 -4.800 -6.413 -2.972 1.00 1.00 H new ATOM 0 HB2 HIS A 19 -2.019 -5.887 -3.267 1.00 1.00 H new ATOM 0 HB3 HIS A 19 -3.263 -5.767 -4.496 1.00 1.00 H new ATOM 0 HD1 HIS A 19 -4.335 -3.365 -4.742 1.00 1.00 H new ATOM 0 HD2 HIS A 19 -1.090 -3.476 -2.242 1.00 1.00 H new ATOM 0 HE1 HIS A 19 -3.628 -1.033 -4.445 1.00 1.00 H new ATOM 247 N CYS A 20 -2.937 -5.937 -0.339 1.00 1.00 N ATOM 248 CA CYS A 20 -2.281 -6.631 0.799 1.00 1.00 C ATOM 249 C CYS A 20 -3.204 -7.692 1.342 1.00 1.00 C ATOM 250 O CYS A 20 -2.874 -8.862 1.373 1.00 1.00 O ATOM 251 CB CYS A 20 -2.018 -5.609 1.915 1.00 1.00 C ATOM 252 SG CYS A 20 -0.709 -5.986 3.102 1.00 1.00 S ATOM 0 H CYS A 20 -3.007 -4.924 -0.247 1.00 1.00 H new ATOM 0 HA CYS A 20 -1.349 -7.084 0.460 1.00 1.00 H new ATOM 0 HB2 CYS A 20 -1.782 -4.653 1.447 1.00 1.00 H new ATOM 0 HB3 CYS A 20 -2.946 -5.471 2.470 1.00 1.00 H new ATOM 257 N LEU A 21 -4.378 -7.272 1.717 1.00 1.00 N ATOM 258 CA LEU A 21 -5.331 -8.249 2.263 1.00 1.00 C ATOM 259 C LEU A 21 -5.418 -9.428 1.325 1.00 1.00 C ATOM 260 O LEU A 21 -5.156 -10.554 1.707 1.00 1.00 O ATOM 261 CB LEU A 21 -6.709 -7.586 2.372 1.00 1.00 C ATOM 262 CG LEU A 21 -6.930 -7.110 3.808 1.00 1.00 C ATOM 263 CD1 LEU A 21 -8.039 -6.053 3.821 1.00 1.00 C ATOM 264 CD2 LEU A 21 -7.355 -8.297 4.675 1.00 1.00 C ATOM 0 H LEU A 21 -4.707 -6.308 1.667 1.00 1.00 H new ATOM 0 HA LEU A 21 -5.002 -8.586 3.246 1.00 1.00 H new ATOM 0 HB2 LEU A 21 -6.775 -6.744 1.683 1.00 1.00 H new ATOM 0 HB3 LEU A 21 -7.489 -8.293 2.087 1.00 1.00 H new ATOM 0 HG LEU A 21 -6.007 -6.682 4.200 1.00 1.00 H new ATOM 0 HD11 LEU A 21 -8.202 -5.709 4.842 1.00 1.00 H new ATOM 0 HD12 LEU A 21 -7.745 -5.209 3.197 1.00 1.00 H new ATOM 0 HD13 LEU A 21 -8.960 -6.488 3.433 1.00 1.00 H new ATOM 0 HD21 LEU A 21 -7.513 -7.961 5.700 1.00 1.00 H new ATOM 0 HD22 LEU A 21 -8.281 -8.720 4.285 1.00 1.00 H new ATOM 0 HD23 LEU A 21 -6.574 -9.057 4.659 1.00 1.00 H new ATOM 276 N LEU A 22 -5.737 -9.125 0.093 1.00 1.00 N ATOM 277 CA LEU A 22 -5.858 -10.193 -0.935 1.00 1.00 C ATOM 278 C LEU A 22 -4.575 -11.011 -1.033 1.00 1.00 C ATOM 279 O LEU A 22 -4.614 -12.198 -1.289 1.00 1.00 O ATOM 280 CB LEU A 22 -6.118 -9.528 -2.298 1.00 1.00 C ATOM 281 CG LEU A 22 -7.627 -9.477 -2.557 1.00 1.00 C ATOM 282 CD1 LEU A 22 -7.934 -8.328 -3.519 1.00 1.00 C ATOM 283 CD2 LEU A 22 -8.072 -10.796 -3.196 1.00 1.00 C ATOM 0 H LEU A 22 -5.919 -8.179 -0.243 1.00 1.00 H new ATOM 0 HA LEU A 22 -6.675 -10.858 -0.654 1.00 1.00 H new ATOM 0 HB2 LEU A 22 -5.701 -8.521 -2.310 1.00 1.00 H new ATOM 0 HB3 LEU A 22 -5.620 -10.088 -3.090 1.00 1.00 H new ATOM 0 HG LEU A 22 -8.156 -9.323 -1.617 1.00 1.00 H new ATOM 0 HD11 LEU A 22 -9.007 -8.287 -3.707 1.00 1.00 H new ATOM 0 HD12 LEU A 22 -7.607 -7.387 -3.078 1.00 1.00 H new ATOM 0 HD13 LEU A 22 -7.407 -8.490 -4.459 1.00 1.00 H new ATOM 0 HD21 LEU A 22 -9.145 -10.766 -3.383 1.00 1.00 H new ATOM 0 HD22 LEU A 22 -7.544 -10.940 -4.138 1.00 1.00 H new ATOM 0 HD23 LEU A 22 -7.844 -11.622 -2.522 1.00 1.00 H new ATOM 295 N ARG A 23 -3.462 -10.369 -0.818 1.00 1.00 N ATOM 296 CA ARG A 23 -2.184 -11.074 -0.894 1.00 1.00 C ATOM 297 C ARG A 23 -2.081 -12.053 0.269 1.00 1.00 C ATOM 298 O ARG A 23 -1.266 -12.954 0.266 1.00 1.00 O ATOM 299 CB ARG A 23 -1.106 -10.004 -0.742 1.00 1.00 C ATOM 300 CG ARG A 23 -0.148 -10.018 -1.939 1.00 1.00 C ATOM 301 CD ARG A 23 0.750 -11.258 -1.867 1.00 1.00 C ATOM 302 NE ARG A 23 1.733 -11.206 -2.984 1.00 1.00 N ATOM 303 CZ ARG A 23 1.448 -11.787 -4.116 1.00 1.00 C ATOM 304 NH1 ARG A 23 0.654 -11.176 -4.952 1.00 1.00 N ATOM 305 NH2 ARG A 23 1.961 -12.959 -4.370 1.00 1.00 N ATOM 0 H ARG A 23 -3.397 -9.377 -0.592 1.00 1.00 H new ATOM 0 HA ARG A 23 -2.081 -11.626 -1.828 1.00 1.00 H new ATOM 0 HB2 ARG A 23 -1.572 -9.022 -0.656 1.00 1.00 H new ATOM 0 HB3 ARG A 23 -0.547 -10.174 0.178 1.00 1.00 H new ATOM 0 HG2 ARG A 23 -0.714 -10.021 -2.870 1.00 1.00 H new ATOM 0 HG3 ARG A 23 0.462 -9.115 -1.940 1.00 1.00 H new ATOM 0 HD2 ARG A 23 1.269 -11.293 -0.909 1.00 1.00 H new ATOM 0 HD3 ARG A 23 0.148 -12.164 -1.936 1.00 1.00 H new ATOM 0 HE ARG A 23 2.622 -10.720 -2.865 1.00 1.00 H new ATOM 0 HH11 ARG A 23 0.269 -10.262 -4.714 1.00 1.00 H new ATOM 0 HH12 ARG A 23 0.418 -11.613 -5.843 1.00 1.00 H new ATOM 0 HH21 ARG A 23 2.574 -13.406 -3.688 1.00 1.00 H new ATOM 0 HH22 ARG A 23 1.749 -13.429 -5.250 1.00 1.00 H new ATOM 319 N GLY A 24 -2.928 -11.845 1.239 1.00 1.00 N ATOM 320 CA GLY A 24 -2.926 -12.732 2.436 1.00 1.00 C ATOM 321 C GLY A 24 -2.203 -12.025 3.577 1.00 1.00 C ATOM 322 O GLY A 24 -1.427 -12.628 4.291 1.00 1.00 O ATOM 0 H GLY A 24 -3.622 -11.098 1.254 1.00 1.00 H new ATOM 0 HA2 GLY A 24 -3.948 -12.971 2.729 1.00 1.00 H new ATOM 0 HA3 GLY A 24 -2.432 -13.676 2.205 1.00 1.00 H new ATOM 326 N ASN A 25 -2.484 -10.752 3.729 1.00 1.00 N ATOM 327 CA ASN A 25 -1.826 -9.978 4.801 1.00 1.00 C ATOM 328 C ASN A 25 -2.780 -9.618 5.924 1.00 1.00 C ATOM 329 O ASN A 25 -3.847 -10.185 6.062 1.00 1.00 O ATOM 330 CB ASN A 25 -1.374 -8.679 4.174 1.00 1.00 C ATOM 331 CG ASN A 25 0.059 -8.429 4.539 1.00 1.00 C ATOM 332 OD1 ASN A 25 0.373 -7.714 5.464 1.00 1.00 O ATOM 333 ND2 ASN A 25 0.965 -9.008 3.825 1.00 1.00 N ATOM 0 H ASN A 25 -3.141 -10.226 3.152 1.00 1.00 H new ATOM 0 HA ASN A 25 -1.016 -10.576 5.219 1.00 1.00 H new ATOM 0 HB2 ASN A 25 -1.483 -8.727 3.091 1.00 1.00 H new ATOM 0 HB3 ASN A 25 -1.999 -7.856 4.521 1.00 1.00 H new ATOM 0 HD21 ASN A 25 1.952 -8.864 4.039 1.00 1.00 H new ATOM 0 HD22 ASN A 25 0.694 -9.609 3.047 1.00 1.00 H new ATOM 340 N ARG A 26 -2.346 -8.676 6.717 1.00 1.00 N ATOM 341 CA ARG A 26 -3.164 -8.202 7.844 1.00 1.00 C ATOM 342 C ARG A 26 -3.428 -6.716 7.648 1.00 1.00 C ATOM 343 O ARG A 26 -4.236 -6.121 8.336 1.00 1.00 O ATOM 344 CB ARG A 26 -2.368 -8.390 9.139 1.00 1.00 C ATOM 345 CG ARG A 26 -3.329 -8.388 10.329 1.00 1.00 C ATOM 346 CD ARG A 26 -2.520 -8.488 11.624 1.00 1.00 C ATOM 347 NE ARG A 26 -3.313 -9.243 12.634 1.00 1.00 N ATOM 348 CZ ARG A 26 -3.334 -8.831 13.872 1.00 1.00 C ATOM 349 NH1 ARG A 26 -2.206 -8.530 14.456 1.00 1.00 N ATOM 350 NH2 ARG A 26 -4.481 -8.732 14.485 1.00 1.00 N ATOM 0 H ARG A 26 -1.442 -8.214 6.621 1.00 1.00 H new ATOM 0 HA ARG A 26 -4.102 -8.755 7.895 1.00 1.00 H new ATOM 0 HB2 ARG A 26 -1.814 -9.328 9.106 1.00 1.00 H new ATOM 0 HB3 ARG A 26 -1.635 -7.591 9.248 1.00 1.00 H new ATOM 0 HG2 ARG A 26 -3.927 -7.477 10.328 1.00 1.00 H new ATOM 0 HG3 ARG A 26 -4.023 -9.225 10.253 1.00 1.00 H new ATOM 0 HD2 ARG A 26 -1.571 -8.991 11.437 1.00 1.00 H new ATOM 0 HD3 ARG A 26 -2.284 -7.492 11.998 1.00 1.00 H new ATOM 0 HE ARG A 26 -3.835 -10.075 12.360 1.00 1.00 H new ATOM 0 HH11 ARG A 26 -1.328 -8.619 13.945 1.00 1.00 H new ATOM 0 HH12 ARG A 26 -2.203 -8.206 15.423 1.00 1.00 H new ATOM 0 HH21 ARG A 26 -5.343 -8.975 13.997 1.00 1.00 H new ATOM 0 HH22 ARG A 26 -4.516 -8.412 15.453 1.00 1.00 H new ATOM 364 N GLY A 27 -2.730 -6.143 6.691 1.00 1.00 N ATOM 365 CA GLY A 27 -2.913 -4.691 6.419 1.00 1.00 C ATOM 366 C GLY A 27 -1.724 -4.140 5.625 1.00 1.00 C ATOM 367 O GLY A 27 -0.696 -4.779 5.517 1.00 1.00 O ATOM 0 H GLY A 27 -2.051 -6.618 6.097 1.00 1.00 H new ATOM 0 HA2 GLY A 27 -3.836 -4.533 5.860 1.00 1.00 H new ATOM 0 HA3 GLY A 27 -3.013 -4.149 7.359 1.00 1.00 H new ATOM 371 N GLY A 28 -1.894 -2.967 5.082 1.00 1.00 N ATOM 372 CA GLY A 28 -0.795 -2.346 4.290 1.00 1.00 C ATOM 373 C GLY A 28 -0.913 -0.825 4.360 1.00 1.00 C ATOM 374 O GLY A 28 -1.950 -0.303 4.711 1.00 1.00 O ATOM 0 H GLY A 28 -2.746 -2.411 5.152 1.00 1.00 H new ATOM 0 HA2 GLY A 28 0.172 -2.665 4.678 1.00 1.00 H new ATOM 0 HA3 GLY A 28 -0.847 -2.678 3.253 1.00 1.00 H new ATOM 378 N TYR A 29 0.145 -0.137 4.028 1.00 1.00 N ATOM 379 CA TYR A 29 0.076 1.350 4.081 1.00 1.00 C ATOM 380 C TYR A 29 1.322 1.987 3.490 1.00 1.00 C ATOM 381 O TYR A 29 2.332 1.334 3.288 1.00 1.00 O ATOM 382 CB TYR A 29 -0.046 1.782 5.552 1.00 1.00 C ATOM 383 CG TYR A 29 1.260 2.441 6.026 1.00 1.00 C ATOM 384 CD1 TYR A 29 2.283 1.676 6.560 1.00 1.00 C ATOM 385 CD2 TYR A 29 1.417 3.815 5.976 1.00 1.00 C ATOM 386 CE1 TYR A 29 3.431 2.274 7.040 1.00 1.00 C ATOM 387 CE2 TYR A 29 2.564 4.410 6.456 1.00 1.00 C ATOM 388 CZ TYR A 29 3.581 3.645 6.991 1.00 1.00 C ATOM 389 OH TYR A 29 4.729 4.241 7.472 1.00 1.00 O ATOM 0 H TYR A 29 1.037 -0.530 3.728 1.00 1.00 H new ATOM 0 HA TYR A 29 -0.786 1.676 3.499 1.00 1.00 H new ATOM 0 HB2 TYR A 29 -0.875 2.480 5.665 1.00 1.00 H new ATOM 0 HB3 TYR A 29 -0.271 0.916 6.175 1.00 1.00 H new ATOM 0 HD1 TYR A 29 2.182 0.602 6.601 1.00 1.00 H new ATOM 0 HD2 TYR A 29 0.633 4.428 5.557 1.00 1.00 H new ATOM 0 HE1 TYR A 29 4.218 1.664 7.457 1.00 1.00 H new ATOM 0 HE2 TYR A 29 2.668 5.484 6.413 1.00 1.00 H new ATOM 0 HH TYR A 29 4.666 5.212 7.358 1.00 1.00 H new ATOM 399 N CYS A 30 1.220 3.258 3.211 1.00 1.00 N ATOM 400 CA CYS A 30 2.381 3.968 2.637 1.00 1.00 C ATOM 401 C CYS A 30 3.614 3.665 3.464 1.00 1.00 C ATOM 402 O CYS A 30 3.528 2.998 4.473 1.00 1.00 O ATOM 403 CB CYS A 30 2.102 5.475 2.711 1.00 1.00 C ATOM 404 SG CYS A 30 2.356 6.446 1.211 1.00 1.00 S ATOM 0 H CYS A 30 0.386 3.826 3.357 1.00 1.00 H new ATOM 0 HA CYS A 30 2.543 3.652 1.606 1.00 1.00 H new ATOM 0 HB2 CYS A 30 1.068 5.610 3.028 1.00 1.00 H new ATOM 0 HB3 CYS A 30 2.733 5.895 3.494 1.00 1.00 H new ATOM 409 N ASN A 31 4.740 4.147 3.035 1.00 1.00 N ATOM 410 CA ASN A 31 5.962 3.874 3.820 1.00 1.00 C ATOM 411 C ASN A 31 7.163 4.657 3.312 1.00 1.00 C ATOM 412 O ASN A 31 7.309 4.889 2.133 1.00 1.00 O ATOM 413 CB ASN A 31 6.305 2.406 3.714 1.00 1.00 C ATOM 414 CG ASN A 31 7.296 2.050 4.818 1.00 1.00 C ATOM 415 OD1 ASN A 31 8.464 2.635 4.824 1.00 1.00 O flip ATOM 416 ND2 ASN A 31 7.019 1.242 5.684 1.00 1.00 N flip ATOM 0 H ASN A 31 4.865 4.707 2.192 1.00 1.00 H new ATOM 0 HA ASN A 31 5.754 4.173 4.847 1.00 1.00 H new ATOM 0 HB2 ASN A 31 5.403 1.800 3.807 1.00 1.00 H new ATOM 0 HB3 ASN A 31 6.735 2.189 2.736 1.00 1.00 H new ATOM 0 HD21 ASN A 31 6.108 0.784 5.681 1.00 1.00 H new ATOM 0 HD22 ASN A 31 7.698 1.023 6.413 1.00 1.00 H new ATOM 423 N GLY A 32 8.000 5.018 4.238 1.00 1.00 N ATOM 424 CA GLY A 32 9.231 5.786 3.904 1.00 1.00 C ATOM 425 C GLY A 32 8.895 7.169 3.363 1.00 1.00 C ATOM 426 O GLY A 32 9.170 8.174 3.989 1.00 1.00 O ATOM 0 H GLY A 32 7.883 4.811 5.230 1.00 1.00 H new ATOM 0 HA2 GLY A 32 9.853 5.883 4.794 1.00 1.00 H new ATOM 0 HA3 GLY A 32 9.815 5.237 3.165 1.00 1.00 H new ATOM 430 N LYS A 33 8.307 7.186 2.213 1.00 1.00 N ATOM 431 CA LYS A 33 7.945 8.477 1.596 1.00 1.00 C ATOM 432 C LYS A 33 6.969 8.275 0.435 1.00 1.00 C ATOM 433 O LYS A 33 6.115 9.102 0.184 1.00 1.00 O ATOM 434 CB LYS A 33 9.245 9.074 1.064 1.00 1.00 C ATOM 435 CG LYS A 33 8.938 10.206 0.081 1.00 1.00 C ATOM 436 CD LYS A 33 10.170 11.113 -0.022 1.00 1.00 C ATOM 437 CE LYS A 33 10.069 11.974 -1.284 1.00 1.00 C ATOM 438 NZ LYS A 33 10.860 13.229 -1.124 1.00 1.00 N ATOM 0 H LYS A 33 8.060 6.358 1.671 1.00 1.00 H new ATOM 0 HA LYS A 33 7.460 9.127 2.324 1.00 1.00 H new ATOM 0 HB2 LYS A 33 9.846 9.452 1.891 1.00 1.00 H new ATOM 0 HB3 LYS A 33 9.834 8.302 0.569 1.00 1.00 H new ATOM 0 HG2 LYS A 33 8.685 9.799 -0.898 1.00 1.00 H new ATOM 0 HG3 LYS A 33 8.075 10.778 0.421 1.00 1.00 H new ATOM 0 HD2 LYS A 33 10.240 11.749 0.860 1.00 1.00 H new ATOM 0 HD3 LYS A 33 11.077 10.509 -0.053 1.00 1.00 H new ATOM 0 HE2 LYS A 33 10.435 11.413 -2.144 1.00 1.00 H new ATOM 0 HE3 LYS A 33 9.025 12.218 -1.483 1.00 1.00 H new ATOM 0 HZ1 LYS A 33 10.781 13.802 -1.989 1.00 1.00 H new ATOM 0 HZ2 LYS A 33 10.493 13.770 -0.315 1.00 1.00 H new ATOM 0 HZ3 LYS A 33 11.858 12.991 -0.956 1.00 1.00 H new ATOM 452 N ALA A 34 7.116 7.172 -0.247 1.00 1.00 N ATOM 453 CA ALA A 34 6.220 6.884 -1.387 1.00 1.00 C ATOM 454 C ALA A 34 6.308 5.410 -1.771 1.00 1.00 C ATOM 455 O ALA A 34 6.001 5.030 -2.885 1.00 1.00 O ATOM 456 CB ALA A 34 6.655 7.746 -2.582 1.00 1.00 C ATOM 0 H ALA A 34 7.822 6.460 -0.058 1.00 1.00 H new ATOM 0 HA ALA A 34 5.192 7.112 -1.106 1.00 1.00 H new ATOM 0 HB1 ALA A 34 6.003 7.545 -3.432 1.00 1.00 H new ATOM 0 HB2 ALA A 34 6.587 8.800 -2.314 1.00 1.00 H new ATOM 0 HB3 ALA A 34 7.684 7.505 -2.849 1.00 1.00 H new ATOM 462 N VAL A 35 6.727 4.606 -0.829 1.00 1.00 N ATOM 463 CA VAL A 35 6.852 3.152 -1.086 1.00 1.00 C ATOM 464 C VAL A 35 5.720 2.393 -0.403 1.00 1.00 C ATOM 465 O VAL A 35 5.509 2.527 0.785 1.00 1.00 O ATOM 466 CB VAL A 35 8.184 2.682 -0.492 1.00 1.00 C ATOM 467 CG1 VAL A 35 8.618 1.383 -1.178 1.00 1.00 C ATOM 468 CG2 VAL A 35 9.246 3.757 -0.731 1.00 1.00 C ATOM 0 H VAL A 35 6.988 4.902 0.112 1.00 1.00 H new ATOM 0 HA VAL A 35 6.807 2.964 -2.159 1.00 1.00 H new ATOM 0 HB VAL A 35 8.067 2.508 0.578 1.00 1.00 H new ATOM 0 HG11 VAL A 35 9.566 1.048 -0.756 1.00 1.00 H new ATOM 0 HG12 VAL A 35 7.859 0.617 -1.020 1.00 1.00 H new ATOM 0 HG13 VAL A 35 8.739 1.559 -2.247 1.00 1.00 H new ATOM 0 HG21 VAL A 35 10.197 3.429 -0.311 1.00 1.00 H new ATOM 0 HG22 VAL A 35 9.361 3.923 -1.802 1.00 1.00 H new ATOM 0 HG23 VAL A 35 8.938 4.686 -0.251 1.00 1.00 H new ATOM 478 N CYS A 36 5.014 1.611 -1.166 1.00 1.00 N ATOM 479 CA CYS A 36 3.893 0.839 -0.575 1.00 1.00 C ATOM 480 C CYS A 36 4.401 -0.451 0.058 1.00 1.00 C ATOM 481 O CYS A 36 4.917 -1.313 -0.628 1.00 1.00 O ATOM 482 CB CYS A 36 2.915 0.489 -1.698 1.00 1.00 C ATOM 483 SG CYS A 36 1.158 0.822 -1.410 1.00 1.00 S ATOM 0 H CYS A 36 5.163 1.474 -2.166 1.00 1.00 H new ATOM 0 HA CYS A 36 3.409 1.437 0.197 1.00 1.00 H new ATOM 0 HB2 CYS A 36 3.219 1.035 -2.591 1.00 1.00 H new ATOM 0 HB3 CYS A 36 3.024 -0.572 -1.921 1.00 1.00 H new ATOM 488 N VAL A 37 4.248 -0.557 1.357 1.00 1.00 N ATOM 489 CA VAL A 37 4.717 -1.787 2.059 1.00 1.00 C ATOM 490 C VAL A 37 3.578 -2.428 2.843 1.00 1.00 C ATOM 491 O VAL A 37 2.934 -1.784 3.649 1.00 1.00 O ATOM 492 CB VAL A 37 5.835 -1.395 3.035 1.00 1.00 C ATOM 493 CG1 VAL A 37 6.304 -2.645 3.786 1.00 1.00 C ATOM 494 CG2 VAL A 37 7.009 -0.814 2.246 1.00 1.00 C ATOM 0 H VAL A 37 3.822 0.151 1.955 1.00 1.00 H new ATOM 0 HA VAL A 37 5.079 -2.503 1.321 1.00 1.00 H new ATOM 0 HB VAL A 37 5.465 -0.654 3.744 1.00 1.00 H new ATOM 0 HG11 VAL A 37 7.099 -2.375 4.482 1.00 1.00 H new ATOM 0 HG12 VAL A 37 5.468 -3.073 4.339 1.00 1.00 H new ATOM 0 HG13 VAL A 37 6.680 -3.378 3.073 1.00 1.00 H new ATOM 0 HG21 VAL A 37 7.807 -0.534 2.934 1.00 1.00 H new ATOM 0 HG22 VAL A 37 7.381 -1.561 1.544 1.00 1.00 H new ATOM 0 HG23 VAL A 37 6.678 0.067 1.696 1.00 1.00 H new ATOM 504 N CYS A 38 3.355 -3.685 2.587 1.00 1.00 N ATOM 505 CA CYS A 38 2.270 -4.396 3.295 1.00 1.00 C ATOM 506 C CYS A 38 2.459 -4.323 4.808 1.00 1.00 C ATOM 507 O CYS A 38 3.270 -3.568 5.303 1.00 1.00 O ATOM 508 CB CYS A 38 2.305 -5.860 2.851 1.00 1.00 C ATOM 509 SG CYS A 38 0.868 -6.495 1.950 1.00 1.00 S ATOM 0 H CYS A 38 3.880 -4.247 1.917 1.00 1.00 H new ATOM 0 HA CYS A 38 1.314 -3.932 3.054 1.00 1.00 H new ATOM 0 HB2 CYS A 38 3.185 -6.000 2.223 1.00 1.00 H new ATOM 0 HB3 CYS A 38 2.445 -6.477 3.738 1.00 1.00 H new ATOM 514 N ARG A 39 1.701 -5.118 5.513 1.00 1.00 N ATOM 515 CA ARG A 39 1.812 -5.125 6.984 1.00 1.00 C ATOM 516 C ARG A 39 1.171 -6.381 7.558 1.00 1.00 C ATOM 517 O ARG A 39 -0.037 -6.564 7.486 1.00 1.00 O ATOM 518 CB ARG A 39 1.101 -3.890 7.552 1.00 1.00 C ATOM 519 CG ARG A 39 1.890 -3.379 8.759 1.00 1.00 C ATOM 520 CD ARG A 39 1.160 -2.179 9.369 1.00 1.00 C ATOM 521 NE ARG A 39 0.496 -2.611 10.632 1.00 1.00 N ATOM 522 CZ ARG A 39 0.311 -1.743 11.592 1.00 1.00 C ATOM 523 NH1 ARG A 39 0.494 -0.476 11.344 1.00 1.00 N ATOM 524 NH2 ARG A 39 -0.052 -2.177 12.769 1.00 1.00 N ATOM 0 H ARG A 39 1.011 -5.761 5.125 1.00 1.00 H new ATOM 0 HA ARG A 39 2.867 -5.108 7.259 1.00 1.00 H new ATOM 0 HB2 ARG A 39 1.029 -3.113 6.791 1.00 1.00 H new ATOM 0 HB3 ARG A 39 0.082 -4.143 7.846 1.00 1.00 H new ATOM 0 HG2 ARG A 39 1.995 -4.171 9.501 1.00 1.00 H new ATOM 0 HG3 ARG A 39 2.896 -3.091 8.455 1.00 1.00 H new ATOM 0 HD2 ARG A 39 1.864 -1.371 9.570 1.00 1.00 H new ATOM 0 HD3 ARG A 39 0.421 -1.791 8.668 1.00 1.00 H new ATOM 0 HE ARG A 39 0.188 -3.577 10.746 1.00 1.00 H new ATOM 0 HH11 ARG A 39 0.777 -0.175 10.412 1.00 1.00 H new ATOM 0 HH12 ARG A 39 0.354 0.214 12.082 1.00 1.00 H new ATOM 0 HH21 ARG A 39 -0.186 -3.176 12.925 1.00 1.00 H new ATOM 0 HH22 ARG A 39 -0.202 -1.517 13.532 1.00 1.00 H new ATOM 538 N ASN A 40 2.001 -7.234 8.097 1.00 1.00 N ATOM 539 CA ASN A 40 1.495 -8.484 8.681 1.00 1.00 C ATOM 540 C ASN A 40 2.445 -9.001 9.757 1.00 1.00 C ATOM 541 O ASN A 40 2.000 -9.847 10.511 1.00 1.00 O ATOM 542 CB ASN A 40 1.399 -9.519 7.560 1.00 1.00 C ATOM 543 CG ASN A 40 2.148 -10.778 7.966 1.00 1.00 C ATOM 544 OD1 ASN A 40 1.722 -11.524 8.826 1.00 1.00 O ATOM 545 ND2 ASN A 40 3.273 -11.045 7.374 1.00 1.00 N ATOM 546 OXT ASN A 40 3.567 -8.522 9.760 1.00 1.00 O ATOM 0 H ASN A 40 3.012 -7.107 8.152 1.00 1.00 H new ATOM 0 HA ASN A 40 0.522 -8.306 9.139 1.00 1.00 H new ATOM 0 HB2 ASN A 40 0.354 -9.754 7.357 1.00 1.00 H new ATOM 0 HB3 ASN A 40 1.820 -9.114 6.640 1.00 1.00 H new ATOM 0 HD21 ASN A 40 3.799 -11.881 7.631 1.00 1.00 H new ATOM 0 HD22 ASN A 40 3.631 -10.419 6.652 1.00 1.00 H new