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 Set 1.1: A 29 TYR OH : rot 30:sc= 0.0444 USER MOD Set 1.2: A 31 ASN :FLIP amide:sc= -2.68! C(o=-4.9!,f=-2.6!) USER MOD Single : A 2 THR OG1 : rot 21:sc= 0.578 USER MOD Single : A 13 HIS : no HD1:sc= 0 K(o=0,f=-0.88) USER MOD Single : A 14 SER OG : rot 180:sc= 0.13 USER MOD Single : A 19 HIS : no HD1:sc= -0.698 X(o=-0.7,f=-1.1) USER MOD Single : A 25 ASN : amide:sc= -6.17! C(o=-6.2!,f=-13!) USER MOD Single : A 33 LYS NZ :NH3+ -148:sc= -0.187 (180deg=-0.995) USER MOD Single : A 40 ASN : amide:sc= -2.04! C(o=-2!,f=-1.6!) USER MOD ----------------------------------------------------------------- ATOM 13 N THR A 2 3.419 0.821 -5.552 1.00 1.00 N ATOM 14 CA THR A 2 4.282 1.996 -5.234 1.00 1.00 C ATOM 15 C THR A 2 3.434 3.244 -5.017 1.00 1.00 C ATOM 16 O THR A 2 3.811 4.331 -5.404 1.00 1.00 O ATOM 17 CB THR A 2 5.215 2.244 -6.423 1.00 1.00 C ATOM 18 OG1 THR A 2 5.731 0.972 -6.770 1.00 1.00 O ATOM 19 CG2 THR A 2 6.441 3.059 -5.993 1.00 1.00 C ATOM 0 HA THR A 2 4.846 1.789 -4.325 1.00 1.00 H new ATOM 0 HB THR A 2 4.673 2.760 -7.215 1.00 1.00 H new ATOM 0 HG1 THR A 2 5.139 0.273 -6.422 1.00 1.00 H new ATOM 0 HG21 THR A 2 7.089 3.223 -6.854 1.00 1.00 H new ATOM 0 HG22 THR A 2 6.117 4.020 -5.594 1.00 1.00 H new ATOM 0 HG23 THR A 2 6.989 2.514 -5.225 1.00 1.00 H new ATOM 27 N CYS A 3 2.296 3.057 -4.406 1.00 1.00 N ATOM 28 CA CYS A 3 1.400 4.213 -4.149 1.00 1.00 C ATOM 29 C CYS A 3 1.136 5.006 -5.435 1.00 1.00 C ATOM 30 O CYS A 3 0.454 4.534 -6.322 1.00 1.00 O ATOM 31 CB CYS A 3 2.079 5.127 -3.115 1.00 1.00 C ATOM 32 SG CYS A 3 2.485 4.398 -1.508 1.00 1.00 S ATOM 0 H CYS A 3 1.951 2.156 -4.076 1.00 1.00 H new ATOM 0 HA CYS A 3 0.443 3.848 -3.777 1.00 1.00 H new ATOM 0 HB2 CYS A 3 3.000 5.509 -3.555 1.00 1.00 H new ATOM 0 HB3 CYS A 3 1.428 5.984 -2.943 1.00 1.00 H new ATOM 160 N HIS A 13 -3.496 5.519 1.112 1.00 1.00 N ATOM 161 CA HIS A 13 -3.032 4.422 2.001 1.00 1.00 C ATOM 162 C HIS A 13 -3.863 3.158 1.792 1.00 1.00 C ATOM 163 O HIS A 13 -3.336 2.068 1.705 1.00 1.00 O ATOM 164 CB HIS A 13 -3.207 4.878 3.455 1.00 1.00 C ATOM 165 CG HIS A 13 -2.259 6.041 3.744 1.00 1.00 C ATOM 166 ND1 HIS A 13 -1.003 5.953 3.807 1.00 1.00 N ATOM 167 CD2 HIS A 13 -2.541 7.369 4.005 1.00 1.00 C ATOM 168 CE1 HIS A 13 -0.479 7.085 4.077 1.00 1.00 C ATOM 169 NE2 HIS A 13 -1.388 8.039 4.218 1.00 1.00 N ATOM 0 HA HIS A 13 -1.990 4.199 1.772 1.00 1.00 H new ATOM 0 HB2 HIS A 13 -4.238 5.184 3.629 1.00 1.00 H new ATOM 0 HB3 HIS A 13 -3.001 4.050 4.134 1.00 1.00 H new ATOM 0 HD2 HIS A 13 -3.530 7.803 4.034 1.00 1.00 H new ATOM 0 HE1 HIS A 13 0.584 7.247 4.179 1.00 1.00 H new ATOM 0 HE2 HIS A 13 -1.252 9.027 4.433 1.00 1.00 H new ATOM 178 N SER A 14 -5.151 3.336 1.720 1.00 1.00 N ATOM 179 CA SER A 14 -6.047 2.168 1.523 1.00 1.00 C ATOM 180 C SER A 14 -5.504 1.200 0.470 1.00 1.00 C ATOM 181 O SER A 14 -5.347 0.028 0.737 1.00 1.00 O ATOM 182 CB SER A 14 -7.416 2.683 1.061 1.00 1.00 C ATOM 183 OG SER A 14 -7.208 4.068 0.836 1.00 1.00 O ATOM 0 H SER A 14 -5.620 4.239 1.789 1.00 1.00 H new ATOM 0 HA SER A 14 -6.119 1.629 2.467 1.00 1.00 H new ATOM 0 HB2 SER A 14 -7.746 2.177 0.154 1.00 1.00 H new ATOM 0 HB3 SER A 14 -8.182 2.513 1.818 1.00 1.00 H new ATOM 0 HG SER A 14 -8.044 4.479 0.532 1.00 1.00 H new ATOM 189 N ALA A 15 -5.232 1.707 -0.708 1.00 1.00 N ATOM 190 CA ALA A 15 -4.701 0.814 -1.782 1.00 1.00 C ATOM 191 C ALA A 15 -3.656 -0.141 -1.238 1.00 1.00 C ATOM 192 O ALA A 15 -3.777 -1.343 -1.367 1.00 1.00 O ATOM 193 CB ALA A 15 -4.035 1.674 -2.859 1.00 1.00 C ATOM 0 H ALA A 15 -5.353 2.686 -0.969 1.00 1.00 H new ATOM 0 HA ALA A 15 -5.534 0.240 -2.187 1.00 1.00 H new ATOM 0 HB1 ALA A 15 -3.644 1.031 -3.648 1.00 1.00 H new ATOM 0 HB2 ALA A 15 -4.768 2.361 -3.281 1.00 1.00 H new ATOM 0 HB3 ALA A 15 -3.218 2.243 -2.416 1.00 1.00 H new ATOM 199 N CYS A 16 -2.640 0.409 -0.640 1.00 1.00 N ATOM 200 CA CYS A 16 -1.578 -0.454 -0.087 1.00 1.00 C ATOM 201 C CYS A 16 -2.165 -1.527 0.828 1.00 1.00 C ATOM 202 O CYS A 16 -1.878 -2.696 0.678 1.00 1.00 O ATOM 203 CB CYS A 16 -0.614 0.415 0.723 1.00 1.00 C ATOM 204 SG CYS A 16 0.926 -0.362 1.274 1.00 1.00 S ATOM 0 H CYS A 16 -2.504 1.412 -0.513 1.00 1.00 H new ATOM 0 HA CYS A 16 -1.060 -0.946 -0.911 1.00 1.00 H new ATOM 0 HB2 CYS A 16 -0.357 1.287 0.122 1.00 1.00 H new ATOM 0 HB3 CYS A 16 -1.144 0.779 1.603 1.00 1.00 H new ATOM 209 N ALA A 17 -2.984 -1.119 1.755 1.00 1.00 N ATOM 210 CA ALA A 17 -3.582 -2.119 2.677 1.00 1.00 C ATOM 211 C ALA A 17 -4.583 -3.002 1.946 1.00 1.00 C ATOM 212 O ALA A 17 -4.911 -4.081 2.399 1.00 1.00 O ATOM 213 CB ALA A 17 -4.313 -1.378 3.804 1.00 1.00 C ATOM 0 H ALA A 17 -3.262 -0.150 1.913 1.00 1.00 H new ATOM 0 HA ALA A 17 -2.785 -2.746 3.076 1.00 1.00 H new ATOM 0 HB1 ALA A 17 -4.756 -2.102 4.488 1.00 1.00 H new ATOM 0 HB2 ALA A 17 -3.605 -0.752 4.347 1.00 1.00 H new ATOM 0 HB3 ALA A 17 -5.098 -0.752 3.379 1.00 1.00 H new ATOM 219 N ALA A 18 -5.045 -2.532 0.827 1.00 1.00 N ATOM 220 CA ALA A 18 -6.024 -3.336 0.063 1.00 1.00 C ATOM 221 C ALA A 18 -5.331 -4.474 -0.657 1.00 1.00 C ATOM 222 O ALA A 18 -5.595 -5.631 -0.395 1.00 1.00 O ATOM 223 CB ALA A 18 -6.691 -2.425 -0.974 1.00 1.00 C ATOM 0 H ALA A 18 -4.790 -1.635 0.413 1.00 1.00 H new ATOM 0 HA ALA A 18 -6.762 -3.753 0.748 1.00 1.00 H new ATOM 0 HB1 ALA A 18 -7.418 -2.999 -1.549 1.00 1.00 H new ATOM 0 HB2 ALA A 18 -7.197 -1.605 -0.465 1.00 1.00 H new ATOM 0 HB3 ALA A 18 -5.933 -2.023 -1.646 1.00 1.00 H new ATOM 229 N HIS A 19 -4.452 -4.131 -1.550 1.00 1.00 N ATOM 230 CA HIS A 19 -3.741 -5.189 -2.279 1.00 1.00 C ATOM 231 C HIS A 19 -3.036 -6.095 -1.288 1.00 1.00 C ATOM 232 O HIS A 19 -2.895 -7.277 -1.522 1.00 1.00 O ATOM 233 CB HIS A 19 -2.716 -4.549 -3.223 1.00 1.00 C ATOM 234 CG HIS A 19 -1.305 -4.823 -2.712 1.00 1.00 C ATOM 235 ND1 HIS A 19 -0.583 -5.799 -3.048 1.00 1.00 N ATOM 236 CD2 HIS A 19 -0.545 -4.098 -1.827 1.00 1.00 C ATOM 237 CE1 HIS A 19 0.549 -5.752 -2.464 1.00 1.00 C ATOM 238 NE2 HIS A 19 0.656 -4.697 -1.666 1.00 1.00 N ATOM 0 H HIS A 19 -4.203 -3.174 -1.799 1.00 1.00 H new ATOM 0 HA HIS A 19 -4.449 -5.778 -2.862 1.00 1.00 H new ATOM 0 HB2 HIS A 19 -2.833 -4.951 -4.229 1.00 1.00 H new ATOM 0 HB3 HIS A 19 -2.888 -3.475 -3.287 1.00 1.00 H new ATOM 0 HD2 HIS A 19 -0.859 -3.189 -1.335 1.00 1.00 H new ATOM 0 HE1 HIS A 19 1.330 -6.485 -2.602 1.00 1.00 H new ATOM 0 HE2 HIS A 19 1.442 -4.412 -1.082 1.00 1.00 H new ATOM 247 N CYS A 20 -2.613 -5.525 -0.181 1.00 1.00 N ATOM 248 CA CYS A 20 -1.924 -6.348 0.839 1.00 1.00 C ATOM 249 C CYS A 20 -2.834 -7.491 1.245 1.00 1.00 C ATOM 250 O CYS A 20 -2.492 -8.654 1.118 1.00 1.00 O ATOM 251 CB CYS A 20 -1.670 -5.476 2.071 1.00 1.00 C ATOM 252 SG CYS A 20 -0.255 -4.346 2.021 1.00 1.00 S ATOM 0 H CYS A 20 -2.718 -4.537 0.049 1.00 1.00 H new ATOM 0 HA CYS A 20 -0.987 -6.735 0.439 1.00 1.00 H new ATOM 0 HB2 CYS A 20 -2.567 -4.884 2.254 1.00 1.00 H new ATOM 0 HB3 CYS A 20 -1.543 -6.136 2.929 1.00 1.00 H new ATOM 257 N LEU A 21 -4.016 -7.129 1.671 1.00 1.00 N ATOM 258 CA LEU A 21 -4.980 -8.162 2.103 1.00 1.00 C ATOM 259 C LEU A 21 -5.022 -9.277 1.087 1.00 1.00 C ATOM 260 O LEU A 21 -4.820 -10.429 1.412 1.00 1.00 O ATOM 261 CB LEU A 21 -6.369 -7.519 2.186 1.00 1.00 C ATOM 262 CG LEU A 21 -6.859 -7.565 3.634 1.00 1.00 C ATOM 263 CD1 LEU A 21 -8.162 -6.770 3.746 1.00 1.00 C ATOM 264 CD2 LEU A 21 -7.119 -9.020 4.037 1.00 1.00 C ATOM 0 H LEU A 21 -4.347 -6.166 1.735 1.00 1.00 H new ATOM 0 HA LEU A 21 -4.681 -8.565 3.071 1.00 1.00 H new ATOM 0 HB2 LEU A 21 -6.327 -6.487 1.836 1.00 1.00 H new ATOM 0 HB3 LEU A 21 -7.067 -8.047 1.536 1.00 1.00 H new ATOM 0 HG LEU A 21 -6.104 -7.134 4.292 1.00 1.00 H new ATOM 0 HD11 LEU A 21 -8.518 -6.798 4.776 1.00 1.00 H new ATOM 0 HD12 LEU A 21 -7.984 -5.736 3.452 1.00 1.00 H new ATOM 0 HD13 LEU A 21 -8.914 -7.209 3.090 1.00 1.00 H new ATOM 0 HD21 LEU A 21 -7.468 -9.055 5.069 1.00 1.00 H new ATOM 0 HD22 LEU A 21 -7.878 -9.449 3.382 1.00 1.00 H new ATOM 0 HD23 LEU A 21 -6.196 -9.593 3.947 1.00 1.00 H new ATOM 276 N LEU A 22 -5.257 -8.896 -0.137 1.00 1.00 N ATOM 277 CA LEU A 22 -5.321 -9.907 -1.223 1.00 1.00 C ATOM 278 C LEU A 22 -4.004 -10.665 -1.317 1.00 1.00 C ATOM 279 O LEU A 22 -3.976 -11.830 -1.662 1.00 1.00 O ATOM 280 CB LEU A 22 -5.571 -9.177 -2.549 1.00 1.00 C ATOM 281 CG LEU A 22 -7.032 -9.379 -2.966 1.00 1.00 C ATOM 282 CD1 LEU A 22 -7.366 -8.416 -4.106 1.00 1.00 C ATOM 283 CD2 LEU A 22 -7.227 -10.818 -3.448 1.00 1.00 C ATOM 0 H LEU A 22 -5.407 -7.931 -0.430 1.00 1.00 H new ATOM 0 HA LEU A 22 -6.122 -10.615 -1.013 1.00 1.00 H new ATOM 0 HB2 LEU A 22 -5.355 -8.114 -2.440 1.00 1.00 H new ATOM 0 HB3 LEU A 22 -4.903 -9.560 -3.321 1.00 1.00 H new ATOM 0 HG LEU A 22 -7.687 -9.186 -2.116 1.00 1.00 H new ATOM 0 HD11 LEU A 22 -8.404 -8.555 -4.407 1.00 1.00 H new ATOM 0 HD12 LEU A 22 -7.220 -7.390 -3.770 1.00 1.00 H new ATOM 0 HD13 LEU A 22 -6.712 -8.616 -4.955 1.00 1.00 H new ATOM 0 HD21 LEU A 22 -8.265 -10.965 -3.745 1.00 1.00 H new ATOM 0 HD22 LEU A 22 -6.575 -11.008 -4.301 1.00 1.00 H new ATOM 0 HD23 LEU A 22 -6.980 -11.508 -2.642 1.00 1.00 H new ATOM 295 N ARG A 23 -2.935 -9.988 -1.006 1.00 1.00 N ATOM 296 CA ARG A 23 -1.619 -10.628 -1.057 1.00 1.00 C ATOM 297 C ARG A 23 -1.544 -11.667 0.051 1.00 1.00 C ATOM 298 O ARG A 23 -0.651 -12.489 0.100 1.00 1.00 O ATOM 299 CB ARG A 23 -0.608 -9.518 -0.788 1.00 1.00 C ATOM 300 CG ARG A 23 0.513 -9.526 -1.830 1.00 1.00 C ATOM 301 CD ARG A 23 1.402 -10.751 -1.622 1.00 1.00 C ATOM 302 NE ARG A 23 2.193 -10.565 -0.370 1.00 1.00 N ATOM 303 CZ ARG A 23 3.122 -9.648 -0.331 1.00 1.00 C ATOM 304 NH1 ARG A 23 3.476 -9.061 -1.442 1.00 1.00 N ATOM 305 NH2 ARG A 23 3.664 -9.348 0.819 1.00 1.00 N ATOM 0 H ARG A 23 -2.930 -9.010 -0.717 1.00 1.00 H new ATOM 0 HA ARG A 23 -1.429 -11.118 -2.012 1.00 1.00 H new ATOM 0 HB2 ARG A 23 -1.113 -8.552 -0.800 1.00 1.00 H new ATOM 0 HB3 ARG A 23 -0.183 -9.643 0.208 1.00 1.00 H new ATOM 0 HG2 ARG A 23 0.089 -9.539 -2.834 1.00 1.00 H new ATOM 0 HG3 ARG A 23 1.107 -8.616 -1.746 1.00 1.00 H new ATOM 0 HD2 ARG A 23 0.793 -11.652 -1.553 1.00 1.00 H new ATOM 0 HD3 ARG A 23 2.069 -10.882 -2.474 1.00 1.00 H new ATOM 0 HE ARG A 23 2.010 -11.148 0.447 1.00 1.00 H new ATOM 0 HH11 ARG A 23 3.029 -9.321 -2.321 1.00 1.00 H new ATOM 0 HH12 ARG A 23 4.200 -8.342 -1.431 1.00 1.00 H new ATOM 0 HH21 ARG A 23 3.360 -9.827 1.667 1.00 1.00 H new ATOM 0 HH22 ARG A 23 4.391 -8.634 0.869 1.00 1.00 H new ATOM 319 N GLY A 24 -2.509 -11.594 0.926 1.00 1.00 N ATOM 320 CA GLY A 24 -2.558 -12.548 2.064 1.00 1.00 C ATOM 321 C GLY A 24 -1.972 -11.888 3.308 1.00 1.00 C ATOM 322 O GLY A 24 -1.275 -12.520 4.075 1.00 1.00 O ATOM 0 H GLY A 24 -3.267 -10.912 0.900 1.00 1.00 H new ATOM 0 HA2 GLY A 24 -3.587 -12.853 2.252 1.00 1.00 H new ATOM 0 HA3 GLY A 24 -1.997 -13.450 1.820 1.00 1.00 H new ATOM 326 N ASN A 25 -2.272 -10.624 3.476 1.00 1.00 N ATOM 327 CA ASN A 25 -1.754 -9.894 4.632 1.00 1.00 C ATOM 328 C ASN A 25 -2.871 -9.476 5.571 1.00 1.00 C ATOM 329 O ASN A 25 -3.999 -9.909 5.439 1.00 1.00 O ATOM 330 CB ASN A 25 -1.140 -8.639 4.081 1.00 1.00 C ATOM 331 CG ASN A 25 0.342 -8.688 4.295 1.00 1.00 C ATOM 332 OD1 ASN A 25 0.890 -8.041 5.150 1.00 1.00 O ATOM 333 ND2 ASN A 25 1.024 -9.454 3.523 1.00 1.00 N ATOM 0 H ASN A 25 -2.860 -10.078 2.847 1.00 1.00 H new ATOM 0 HA ASN A 25 -1.055 -10.522 5.185 1.00 1.00 H new ATOM 0 HB2 ASN A 25 -1.364 -8.545 3.018 1.00 1.00 H new ATOM 0 HB3 ASN A 25 -1.563 -7.764 4.575 1.00 1.00 H new ATOM 0 HD21 ASN A 25 2.036 -9.517 3.632 1.00 1.00 H new ATOM 0 HD22 ASN A 25 0.554 -9.999 2.801 1.00 1.00 H new ATOM 340 N ARG A 26 -2.521 -8.634 6.501 1.00 1.00 N ATOM 341 CA ARG A 26 -3.520 -8.136 7.472 1.00 1.00 C ATOM 342 C ARG A 26 -3.729 -6.647 7.225 1.00 1.00 C ATOM 343 O ARG A 26 -4.674 -6.054 7.703 1.00 1.00 O ATOM 344 CB ARG A 26 -2.980 -8.342 8.892 1.00 1.00 C ATOM 345 CG ARG A 26 -4.125 -8.179 9.898 1.00 1.00 C ATOM 346 CD ARG A 26 -3.540 -7.902 11.283 1.00 1.00 C ATOM 347 NE ARG A 26 -4.361 -8.612 12.299 1.00 1.00 N ATOM 348 CZ ARG A 26 -4.006 -9.800 12.691 1.00 1.00 C ATOM 349 NH1 ARG A 26 -3.915 -10.756 11.808 1.00 1.00 N ATOM 350 NH2 ARG A 26 -3.745 -9.992 13.955 1.00 1.00 N ATOM 0 H ARG A 26 -1.577 -8.269 6.627 1.00 1.00 H new ATOM 0 HA ARG A 26 -4.462 -8.672 7.358 1.00 1.00 H new ATOM 0 HB2 ARG A 26 -2.537 -9.334 8.985 1.00 1.00 H new ATOM 0 HB3 ARG A 26 -2.191 -7.620 9.102 1.00 1.00 H new ATOM 0 HG2 ARG A 26 -4.778 -7.360 9.595 1.00 1.00 H new ATOM 0 HG3 ARG A 26 -4.736 -9.081 9.922 1.00 1.00 H new ATOM 0 HD2 ARG A 26 -2.505 -8.240 11.330 1.00 1.00 H new ATOM 0 HD3 ARG A 26 -3.535 -6.831 11.483 1.00 1.00 H new ATOM 0 HE ARG A 26 -5.196 -8.171 12.685 1.00 1.00 H new ATOM 0 HH11 ARG A 26 -4.121 -10.566 10.827 1.00 1.00 H new ATOM 0 HH12 ARG A 26 -3.638 -11.694 12.098 1.00 1.00 H new ATOM 0 HH21 ARG A 26 -3.821 -9.218 14.615 1.00 1.00 H new ATOM 0 HH22 ARG A 26 -3.465 -10.916 14.283 1.00 1.00 H new ATOM 364 N GLY A 27 -2.841 -6.066 6.451 1.00 1.00 N ATOM 365 CA GLY A 27 -2.979 -4.605 6.163 1.00 1.00 C ATOM 366 C GLY A 27 -1.677 -4.021 5.606 1.00 1.00 C ATOM 367 O GLY A 27 -0.742 -4.740 5.319 1.00 1.00 O ATOM 0 H GLY A 27 -2.044 -6.530 6.015 1.00 1.00 H new ATOM 0 HA2 GLY A 27 -3.786 -4.448 5.447 1.00 1.00 H new ATOM 0 HA3 GLY A 27 -3.256 -4.077 7.076 1.00 1.00 H new ATOM 371 N GLY A 28 -1.652 -2.718 5.460 1.00 1.00 N ATOM 372 CA GLY A 28 -0.426 -2.055 4.923 1.00 1.00 C ATOM 373 C GLY A 28 -0.664 -0.549 4.732 1.00 1.00 C ATOM 374 O GLY A 28 -1.769 -0.070 4.886 1.00 1.00 O ATOM 0 H GLY A 28 -2.423 -2.090 5.688 1.00 1.00 H new ATOM 0 HA2 GLY A 28 0.408 -2.213 5.607 1.00 1.00 H new ATOM 0 HA3 GLY A 28 -0.148 -2.508 3.971 1.00 1.00 H new ATOM 378 N TYR A 29 0.382 0.164 4.399 1.00 1.00 N ATOM 379 CA TYR A 29 0.227 1.633 4.194 1.00 1.00 C ATOM 380 C TYR A 29 1.412 2.209 3.425 1.00 1.00 C ATOM 381 O TYR A 29 2.490 1.646 3.425 1.00 1.00 O ATOM 382 CB TYR A 29 0.145 2.315 5.566 1.00 1.00 C ATOM 383 CG TYR A 29 1.461 2.125 6.325 1.00 1.00 C ATOM 384 CD1 TYR A 29 1.715 0.948 6.998 1.00 1.00 C ATOM 385 CD2 TYR A 29 2.403 3.135 6.366 1.00 1.00 C ATOM 386 CE1 TYR A 29 2.887 0.783 7.705 1.00 1.00 C ATOM 387 CE2 TYR A 29 3.573 2.971 7.074 1.00 1.00 C ATOM 388 CZ TYR A 29 3.826 1.794 7.749 1.00 1.00 C ATOM 389 OH TYR A 29 4.999 1.629 8.457 1.00 1.00 O ATOM 0 H TYR A 29 1.324 -0.203 4.262 1.00 1.00 H new ATOM 0 HA TYR A 29 -0.680 1.812 3.616 1.00 1.00 H new ATOM 0 HB2 TYR A 29 -0.062 3.378 5.441 1.00 1.00 H new ATOM 0 HB3 TYR A 29 -0.680 1.895 6.141 1.00 1.00 H new ATOM 0 HD1 TYR A 29 0.989 0.149 6.971 1.00 1.00 H new ATOM 0 HD2 TYR A 29 2.221 4.060 5.839 1.00 1.00 H new ATOM 0 HE1 TYR A 29 3.072 -0.144 8.228 1.00 1.00 H new ATOM 0 HE2 TYR A 29 4.299 3.770 7.101 1.00 1.00 H new ATOM 0 HH TYR A 29 5.248 0.681 8.460 1.00 1.00 H new ATOM 399 N CYS A 30 1.188 3.324 2.785 1.00 1.00 N ATOM 400 CA CYS A 30 2.288 3.958 2.009 1.00 1.00 C ATOM 401 C CYS A 30 3.425 4.382 2.933 1.00 1.00 C ATOM 402 O CYS A 30 3.327 5.376 3.624 1.00 1.00 O ATOM 403 CB CYS A 30 1.730 5.204 1.308 1.00 1.00 C ATOM 404 SG CYS A 30 0.961 4.968 -0.312 1.00 1.00 S ATOM 0 H CYS A 30 0.297 3.820 2.766 1.00 1.00 H new ATOM 0 HA CYS A 30 2.674 3.241 1.285 1.00 1.00 H new ATOM 0 HB2 CYS A 30 0.993 5.661 1.968 1.00 1.00 H new ATOM 0 HB3 CYS A 30 2.544 5.920 1.194 1.00 1.00 H new ATOM 409 N ASN A 31 4.486 3.622 2.922 1.00 1.00 N ATOM 410 CA ASN A 31 5.636 3.964 3.794 1.00 1.00 C ATOM 411 C ASN A 31 6.707 4.747 3.039 1.00 1.00 C ATOM 412 O ASN A 31 6.761 4.731 1.826 1.00 1.00 O ATOM 413 CB ASN A 31 6.262 2.673 4.290 1.00 1.00 C ATOM 414 CG ASN A 31 7.383 3.000 5.279 1.00 1.00 C ATOM 415 OD1 ASN A 31 8.531 3.416 4.815 1.00 1.00 O flip ATOM 416 ND2 ASN A 31 7.225 2.880 6.477 1.00 1.00 N flip ATOM 0 H ASN A 31 4.603 2.786 2.350 1.00 1.00 H new ATOM 0 HA ASN A 31 5.268 4.581 4.614 1.00 1.00 H new ATOM 0 HB2 ASN A 31 5.507 2.051 4.771 1.00 1.00 H new ATOM 0 HB3 ASN A 31 6.658 2.102 3.450 1.00 1.00 H new ATOM 0 HD21 ASN A 31 6.330 2.555 6.843 1.00 1.00 H new ATOM 0 HD22 ASN A 31 7.987 3.104 7.117 1.00 1.00 H new ATOM 423 N GLY A 32 7.536 5.414 3.792 1.00 1.00 N ATOM 424 CA GLY A 32 8.631 6.217 3.186 1.00 1.00 C ATOM 425 C GLY A 32 8.072 7.454 2.502 1.00 1.00 C ATOM 426 O GLY A 32 8.279 8.566 2.942 1.00 1.00 O ATOM 0 H GLY A 32 7.500 5.436 4.811 1.00 1.00 H new ATOM 0 HA2 GLY A 32 9.343 6.512 3.957 1.00 1.00 H new ATOM 0 HA3 GLY A 32 9.177 5.611 2.463 1.00 1.00 H new ATOM 430 N LYS A 33 7.374 7.222 1.441 1.00 1.00 N ATOM 431 CA LYS A 33 6.784 8.349 0.691 1.00 1.00 C ATOM 432 C LYS A 33 5.878 7.839 -0.427 1.00 1.00 C ATOM 433 O LYS A 33 4.869 8.441 -0.737 1.00 1.00 O ATOM 434 CB LYS A 33 7.938 9.116 0.069 1.00 1.00 C ATOM 435 CG LYS A 33 7.401 10.035 -1.032 1.00 1.00 C ATOM 436 CD LYS A 33 8.409 11.158 -1.287 1.00 1.00 C ATOM 437 CE LYS A 33 8.280 11.630 -2.739 1.00 1.00 C ATOM 438 NZ LYS A 33 8.651 10.535 -3.681 1.00 1.00 N ATOM 0 H LYS A 33 7.185 6.296 1.057 1.00 1.00 H new ATOM 0 HA LYS A 33 6.188 8.972 1.358 1.00 1.00 H new ATOM 0 HB2 LYS A 33 8.451 9.703 0.830 1.00 1.00 H new ATOM 0 HB3 LYS A 33 8.669 8.422 -0.345 1.00 1.00 H new ATOM 0 HG2 LYS A 33 7.233 9.467 -1.947 1.00 1.00 H new ATOM 0 HG3 LYS A 33 6.439 10.454 -0.736 1.00 1.00 H new ATOM 0 HD2 LYS A 33 8.227 11.988 -0.605 1.00 1.00 H new ATOM 0 HD3 LYS A 33 9.422 10.804 -1.096 1.00 1.00 H new ATOM 0 HE2 LYS A 33 7.257 11.953 -2.933 1.00 1.00 H new ATOM 0 HE3 LYS A 33 8.924 12.494 -2.905 1.00 1.00 H new ATOM 0 HZ1 LYS A 33 9.079 10.943 -4.536 1.00 1.00 H new ATOM 0 HZ2 LYS A 33 9.334 9.899 -3.222 1.00 1.00 H new ATOM 0 HZ3 LYS A 33 7.799 9.999 -3.942 1.00 1.00 H new ATOM 452 N ALA A 34 6.264 6.736 -1.015 1.00 1.00 N ATOM 453 CA ALA A 34 5.452 6.172 -2.109 1.00 1.00 C ATOM 454 C ALA A 34 5.598 4.649 -2.193 1.00 1.00 C ATOM 455 O ALA A 34 5.110 4.030 -3.117 1.00 1.00 O ATOM 456 CB ALA A 34 5.923 6.791 -3.432 1.00 1.00 C ATOM 0 H ALA A 34 7.105 6.210 -0.779 1.00 1.00 H new ATOM 0 HA ALA A 34 4.404 6.401 -1.917 1.00 1.00 H new ATOM 0 HB1 ALA A 34 5.333 6.385 -4.254 1.00 1.00 H new ATOM 0 HB2 ALA A 34 5.796 7.873 -3.393 1.00 1.00 H new ATOM 0 HB3 ALA A 34 6.975 6.555 -3.590 1.00 1.00 H new ATOM 462 N VAL A 35 6.267 4.074 -1.227 1.00 1.00 N ATOM 463 CA VAL A 35 6.449 2.602 -1.238 1.00 1.00 C ATOM 464 C VAL A 35 5.367 1.946 -0.392 1.00 1.00 C ATOM 465 O VAL A 35 4.977 2.478 0.625 1.00 1.00 O ATOM 466 CB VAL A 35 7.819 2.270 -0.632 1.00 1.00 C ATOM 467 CG1 VAL A 35 8.057 0.759 -0.707 1.00 1.00 C ATOM 468 CG2 VAL A 35 8.908 2.990 -1.431 1.00 1.00 C ATOM 0 H VAL A 35 6.691 4.561 -0.438 1.00 1.00 H new ATOM 0 HA VAL A 35 6.386 2.233 -2.262 1.00 1.00 H new ATOM 0 HB VAL A 35 7.847 2.593 0.409 1.00 1.00 H new ATOM 0 HG11 VAL A 35 9.030 0.522 -0.277 1.00 1.00 H new ATOM 0 HG12 VAL A 35 7.278 0.240 -0.149 1.00 1.00 H new ATOM 0 HG13 VAL A 35 8.033 0.438 -1.748 1.00 1.00 H new ATOM 0 HG21 VAL A 35 9.885 2.758 -1.006 1.00 1.00 H new ATOM 0 HG22 VAL A 35 8.877 2.659 -2.469 1.00 1.00 H new ATOM 0 HG23 VAL A 35 8.739 4.066 -1.388 1.00 1.00 H new ATOM 478 N CYS A 36 4.905 0.806 -0.824 1.00 1.00 N ATOM 479 CA CYS A 36 3.843 0.116 -0.046 1.00 1.00 C ATOM 480 C CYS A 36 4.411 -0.977 0.847 1.00 1.00 C ATOM 481 O CYS A 36 4.973 -1.942 0.368 1.00 1.00 O ATOM 482 CB CYS A 36 2.868 -0.534 -1.027 1.00 1.00 C ATOM 483 SG CYS A 36 1.501 -1.475 -0.313 1.00 1.00 S ATOM 0 H CYS A 36 5.213 0.328 -1.671 1.00 1.00 H new ATOM 0 HA CYS A 36 3.352 0.857 0.585 1.00 1.00 H new ATOM 0 HB2 CYS A 36 2.448 0.249 -1.658 1.00 1.00 H new ATOM 0 HB3 CYS A 36 3.435 -1.199 -1.679 1.00 1.00 H new ATOM 488 N VAL A 37 4.249 -0.802 2.133 1.00 1.00 N ATOM 489 CA VAL A 37 4.760 -1.817 3.088 1.00 1.00 C ATOM 490 C VAL A 37 3.597 -2.584 3.705 1.00 1.00 C ATOM 491 O VAL A 37 2.797 -2.027 4.436 1.00 1.00 O ATOM 492 CB VAL A 37 5.531 -1.103 4.202 1.00 1.00 C ATOM 493 CG1 VAL A 37 5.780 -2.093 5.344 1.00 1.00 C ATOM 494 CG2 VAL A 37 6.873 -0.622 3.650 1.00 1.00 C ATOM 0 H VAL A 37 3.785 0.001 2.558 1.00 1.00 H new ATOM 0 HA VAL A 37 5.411 -2.514 2.561 1.00 1.00 H new ATOM 0 HB VAL A 37 4.958 -0.251 4.568 1.00 1.00 H new ATOM 0 HG11 VAL A 37 6.329 -1.595 6.144 1.00 1.00 H new ATOM 0 HG12 VAL A 37 4.826 -2.453 5.728 1.00 1.00 H new ATOM 0 HG13 VAL A 37 6.363 -2.936 4.974 1.00 1.00 H new ATOM 0 HG21 VAL A 37 7.429 -0.112 4.437 1.00 1.00 H new ATOM 0 HG22 VAL A 37 7.448 -1.477 3.295 1.00 1.00 H new ATOM 0 HG23 VAL A 37 6.700 0.067 2.823 1.00 1.00 H new ATOM 504 N CYS A 38 3.516 -3.847 3.392 1.00 1.00 N ATOM 505 CA CYS A 38 2.422 -4.668 3.937 1.00 1.00 C ATOM 506 C CYS A 38 2.756 -5.213 5.327 1.00 1.00 C ATOM 507 O CYS A 38 3.850 -5.034 5.822 1.00 1.00 O ATOM 508 CB CYS A 38 2.199 -5.833 2.986 1.00 1.00 C ATOM 509 SG CYS A 38 1.296 -5.503 1.451 1.00 1.00 S ATOM 0 H CYS A 38 4.167 -4.339 2.780 1.00 1.00 H new ATOM 0 HA CYS A 38 1.530 -4.049 4.032 1.00 1.00 H new ATOM 0 HB2 CYS A 38 3.174 -6.241 2.721 1.00 1.00 H new ATOM 0 HB3 CYS A 38 1.664 -6.612 3.529 1.00 1.00 H new ATOM 514 N ARG A 39 1.800 -5.877 5.928 1.00 1.00 N ATOM 515 CA ARG A 39 2.032 -6.444 7.277 1.00 1.00 C ATOM 516 C ARG A 39 0.950 -7.466 7.635 1.00 1.00 C ATOM 517 O ARG A 39 -0.234 -7.210 7.475 1.00 1.00 O ATOM 518 CB ARG A 39 2.021 -5.304 8.313 1.00 1.00 C ATOM 519 CG ARG A 39 0.603 -4.742 8.449 1.00 1.00 C ATOM 520 CD ARG A 39 0.662 -3.426 9.224 1.00 1.00 C ATOM 521 NE ARG A 39 1.520 -3.614 10.427 1.00 1.00 N ATOM 522 CZ ARG A 39 2.215 -2.609 10.884 1.00 1.00 C ATOM 523 NH1 ARG A 39 1.842 -1.395 10.582 1.00 1.00 N ATOM 524 NH2 ARG A 39 3.259 -2.852 11.629 1.00 1.00 N ATOM 0 H ARG A 39 0.873 -6.047 5.538 1.00 1.00 H new ATOM 0 HA ARG A 39 2.998 -6.949 7.282 1.00 1.00 H new ATOM 0 HB2 ARG A 39 2.370 -5.673 9.277 1.00 1.00 H new ATOM 0 HB3 ARG A 39 2.707 -4.515 8.006 1.00 1.00 H new ATOM 0 HG2 ARG A 39 0.166 -4.579 7.464 1.00 1.00 H new ATOM 0 HG3 ARG A 39 -0.037 -5.456 8.967 1.00 1.00 H new ATOM 0 HD2 ARG A 39 1.066 -2.634 8.593 1.00 1.00 H new ATOM 0 HD3 ARG A 39 -0.341 -3.117 9.520 1.00 1.00 H new ATOM 0 HE ARG A 39 1.564 -4.522 10.890 1.00 1.00 H new ATOM 0 HH11 ARG A 39 1.019 -1.245 9.998 1.00 1.00 H new ATOM 0 HH12 ARG A 39 2.373 -0.597 10.930 1.00 1.00 H new ATOM 0 HH21 ARG A 39 3.519 -3.815 11.845 1.00 1.00 H new ATOM 0 HH22 ARG A 39 3.815 -2.079 11.996 1.00 1.00 H new ATOM 538 N ASN A 40 1.387 -8.619 8.082 1.00 1.00 N ATOM 539 CA ASN A 40 0.428 -9.679 8.454 1.00 1.00 C ATOM 540 C ASN A 40 0.190 -9.704 9.960 1.00 1.00 C ATOM 541 O ASN A 40 -0.492 -10.623 10.384 1.00 1.00 O ATOM 542 CB ASN A 40 1.013 -11.032 8.015 1.00 1.00 C ATOM 543 CG ASN A 40 1.949 -11.564 9.088 1.00 1.00 C ATOM 544 OD1 ASN A 40 1.538 -11.936 10.170 1.00 1.00 O ATOM 545 ND2 ASN A 40 3.221 -11.626 8.823 1.00 1.00 N ATOM 546 OXT ASN A 40 0.705 -8.804 10.605 1.00 1.00 O ATOM 0 H ASN A 40 2.370 -8.862 8.202 1.00 1.00 H new ATOM 0 HA ASN A 40 -0.525 -9.484 7.963 1.00 1.00 H new ATOM 0 HB2 ASN A 40 0.208 -11.745 7.836 1.00 1.00 H new ATOM 0 HB3 ASN A 40 1.552 -10.917 7.075 1.00 1.00 H new ATOM 0 HD21 ASN A 40 3.871 -11.986 9.522 1.00 1.00 H new ATOM 0 HD22 ASN A 40 3.569 -11.315 7.916 1.00 1.00 H new