USER MOD reduce.3.24.130724 H: found=0, std=0, add=342, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 339 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 40 CYS SG : rot -150:sc= 0.321 USER MOD Set 1.2: A 43 CYS SG : rot 180:sc= 0.212 USER MOD Set 2.1: A 14 CYS SG : rot 150:sc= -0.403 USER MOD Set 2.2: A 38 MET CE :methyl -161:sc= -0.0505 (180deg=-0.494) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 76:sc= 0.0433 USER MOD Single : A 39 HIS : no HE2:sc= 0.888 K(o=0.89,f=-2.8!) USER MOD Single : A 42 TYR OH : rot 120:sc= 0.753 USER MOD Single : A 45 ASN : amide:sc= 0 X(o=0,f=-0.46) USER MOD Single : A 46 HIS : no HD1:sc= -0.193 X(o=-0.19,f=-0.12) USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD Single : A 50 ASN : amide:sc= 1.11 K(o=1.1,f=0) USER MOD Single : A 52 MET CE :methyl -179:sc= 0 (180deg=-0.00204) USER MOD ----------------------------------------------------------------- ATOM 139 N SER A 10 14.508 -28.004 7.301 1.00 10.00 N ATOM 140 CA SER A 10 15.367 -28.953 8.030 1.00 10.00 C ATOM 141 C SER A 10 16.830 -28.506 8.154 1.00 10.00 C ATOM 142 O SER A 10 17.302 -27.632 7.418 1.00 10.00 O ATOM 143 CB SER A 10 15.352 -30.319 7.318 1.00 10.00 C ATOM 144 OG SER A 10 15.957 -30.237 6.037 1.00 10.00 O ATOM 0 HA SER A 10 14.953 -29.009 9.037 1.00 10.00 H new ATOM 0 HB2 SER A 10 15.879 -31.054 7.926 1.00 10.00 H new ATOM 0 HB3 SER A 10 14.324 -30.668 7.216 1.00 10.00 H new ATOM 0 HG SER A 10 15.935 -31.118 5.608 1.00 10.00 H new ATOM 150 N ARG A 11 17.578 -29.167 9.055 1.00 10.00 N ATOM 151 CA ARG A 11 19.030 -28.964 9.232 1.00 10.00 C ATOM 152 C ARG A 11 19.787 -29.265 7.947 1.00 10.00 C ATOM 153 O ARG A 11 20.781 -28.614 7.649 1.00 10.00 O ATOM 154 CB ARG A 11 19.545 -29.872 10.360 1.00 10.00 C ATOM 155 CG ARG A 11 21.027 -29.607 10.694 1.00 10.00 C ATOM 156 CD ARG A 11 21.544 -30.462 11.859 1.00 10.00 C ATOM 157 NE ARG A 11 21.494 -29.757 13.157 1.00 10.00 N ATOM 158 CZ ARG A 11 22.430 -28.962 13.651 1.00 10.00 C ATOM 159 NH1 ARG A 11 23.460 -28.574 12.962 1.00 10.00 N ATOM 160 NH2 ARG A 11 22.367 -28.512 14.869 1.00 10.00 N ATOM 0 H ARG A 11 17.189 -29.865 9.689 1.00 10.00 H new ATOM 0 HA ARG A 11 19.200 -27.919 9.492 1.00 10.00 H new ATOM 0 HB2 ARG A 11 18.940 -29.717 11.253 1.00 10.00 H new ATOM 0 HB3 ARG A 11 19.421 -30.915 10.069 1.00 10.00 H new ATOM 0 HG2 ARG A 11 21.633 -29.804 9.810 1.00 10.00 H new ATOM 0 HG3 ARG A 11 21.155 -28.553 10.940 1.00 10.00 H new ATOM 0 HD2 ARG A 11 20.952 -31.375 11.924 1.00 10.00 H new ATOM 0 HD3 ARG A 11 22.571 -30.763 11.654 1.00 10.00 H new ATOM 0 HE ARG A 11 20.659 -29.896 13.726 1.00 10.00 H new ATOM 0 HH11 ARG A 11 23.573 -28.883 11.996 1.00 10.00 H new ATOM 0 HH12 ARG A 11 24.156 -27.961 13.386 1.00 10.00 H new ATOM 0 HH21 ARG A 11 21.583 -28.770 15.468 1.00 10.00 H new ATOM 0 HH22 ARG A 11 23.102 -27.901 15.225 1.00 10.00 H new ATOM 174 N GLU A 12 19.299 -30.241 7.187 1.00 10.00 N ATOM 175 CA GLU A 12 19.896 -30.687 5.922 1.00 10.00 C ATOM 176 C GLU A 12 20.027 -29.541 4.906 1.00 10.00 C ATOM 177 O GLU A 12 21.061 -29.433 4.248 1.00 10.00 O ATOM 178 CB GLU A 12 19.058 -31.838 5.338 1.00 10.00 C ATOM 179 CG GLU A 12 19.756 -32.548 4.171 1.00 10.00 C ATOM 180 CD GLU A 12 18.853 -33.645 3.575 1.00 10.00 C ATOM 181 OE1 GLU A 12 18.817 -34.775 4.121 1.00 10.00 O ATOM 182 OE2 GLU A 12 18.175 -33.385 2.551 1.00 10.00 O ATOM 0 H GLU A 12 18.457 -30.760 7.436 1.00 10.00 H new ATOM 0 HA GLU A 12 20.906 -31.039 6.131 1.00 10.00 H new ATOM 0 HB2 GLU A 12 18.847 -32.563 6.124 1.00 10.00 H new ATOM 0 HB3 GLU A 12 18.099 -31.447 4.998 1.00 10.00 H new ATOM 0 HG2 GLU A 12 20.011 -31.822 3.399 1.00 10.00 H new ATOM 0 HG3 GLU A 12 20.691 -32.989 4.516 1.00 10.00 H new ATOM 189 N ARG A 13 19.034 -28.643 4.805 1.00 10.00 N ATOM 190 CA ARG A 13 19.116 -27.477 3.903 1.00 10.00 C ATOM 191 C ARG A 13 20.229 -26.507 4.310 1.00 10.00 C ATOM 192 O ARG A 13 20.973 -26.023 3.457 1.00 10.00 O ATOM 193 CB ARG A 13 17.760 -26.763 3.798 1.00 10.00 C ATOM 194 CG ARG A 13 16.622 -27.596 3.176 1.00 10.00 C ATOM 195 CD ARG A 13 16.991 -28.438 1.940 1.00 10.00 C ATOM 196 NE ARG A 13 17.672 -27.651 0.886 1.00 10.00 N ATOM 197 CZ ARG A 13 18.811 -27.953 0.282 1.00 10.00 C ATOM 198 NH1 ARG A 13 19.444 -29.075 0.456 1.00 10.00 N ATOM 199 NH2 ARG A 13 19.396 -27.124 -0.523 1.00 10.00 N ATOM 0 H ARG A 13 18.165 -28.700 5.335 1.00 10.00 H new ATOM 0 HA ARG A 13 19.375 -27.855 2.914 1.00 10.00 H new ATOM 0 HB2 ARG A 13 17.455 -26.450 4.797 1.00 10.00 H new ATOM 0 HB3 ARG A 13 17.890 -25.857 3.206 1.00 10.00 H new ATOM 0 HG2 ARG A 13 16.230 -28.265 3.942 1.00 10.00 H new ATOM 0 HG3 ARG A 13 15.814 -26.919 2.900 1.00 10.00 H new ATOM 0 HD2 ARG A 13 17.638 -29.260 2.247 1.00 10.00 H new ATOM 0 HD3 ARG A 13 16.086 -28.882 1.526 1.00 10.00 H new ATOM 0 HE ARG A 13 17.216 -26.786 0.595 1.00 10.00 H new ATOM 0 HH11 ARG A 13 19.066 -29.781 1.087 1.00 10.00 H new ATOM 0 HH12 ARG A 13 20.319 -29.249 -0.039 1.00 10.00 H new ATOM 0 HH21 ARG A 13 18.980 -26.211 -0.706 1.00 10.00 H new ATOM 0 HH22 ARG A 13 20.273 -27.384 -0.974 1.00 10.00 H new ATOM 213 N CYS A 14 20.381 -26.263 5.610 1.00 10.00 N ATOM 214 CA CYS A 14 21.459 -25.441 6.167 1.00 10.00 C ATOM 215 C CYS A 14 22.837 -26.127 6.008 1.00 10.00 C ATOM 216 O CYS A 14 23.821 -25.495 5.621 1.00 10.00 O ATOM 217 CB CYS A 14 21.118 -25.169 7.638 1.00 10.00 C ATOM 218 SG CYS A 14 22.136 -23.802 8.246 1.00 10.00 S ATOM 0 H CYS A 14 19.750 -26.636 6.319 1.00 10.00 H new ATOM 0 HA CYS A 14 21.536 -24.499 5.625 1.00 10.00 H new ATOM 0 HB2 CYS A 14 20.061 -24.923 7.739 1.00 10.00 H new ATOM 0 HB3 CYS A 14 21.295 -26.063 8.236 1.00 10.00 H new ATOM 0 HG CYS A 14 21.488 -23.156 9.170 1.00 10.00 H new ATOM 224 N ALA A 15 22.901 -27.441 6.253 1.00 10.00 N ATOM 225 CA ALA A 15 24.100 -28.270 6.106 1.00 10.00 C ATOM 226 C ALA A 15 24.609 -28.298 4.653 1.00 10.00 C ATOM 227 O ALA A 15 25.814 -28.232 4.418 1.00 10.00 O ATOM 228 CB ALA A 15 23.779 -29.686 6.595 1.00 10.00 C ATOM 0 H ALA A 15 22.091 -27.973 6.570 1.00 10.00 H new ATOM 0 HA ALA A 15 24.900 -27.838 6.707 1.00 10.00 H new ATOM 0 HB1 ALA A 15 24.663 -30.316 6.492 1.00 10.00 H new ATOM 0 HB2 ALA A 15 23.479 -29.650 7.642 1.00 10.00 H new ATOM 0 HB3 ALA A 15 22.966 -30.101 5.999 1.00 10.00 H new ATOM 234 N ASP A 16 23.701 -28.357 3.673 1.00 10.00 N ATOM 235 CA ASP A 16 24.012 -28.328 2.238 1.00 10.00 C ATOM 236 C ASP A 16 24.767 -27.040 1.849 1.00 10.00 C ATOM 237 O ASP A 16 25.687 -27.074 1.034 1.00 10.00 O ATOM 238 CB ASP A 16 22.691 -28.483 1.466 1.00 10.00 C ATOM 239 CG ASP A 16 22.835 -28.744 -0.039 1.00 10.00 C ATOM 240 OD1 ASP A 16 23.801 -29.414 -0.465 1.00 10.00 O ATOM 241 OD2 ASP A 16 21.902 -28.362 -0.786 1.00 10.00 O ATOM 0 H ASP A 16 22.701 -28.428 3.861 1.00 10.00 H new ATOM 0 HA ASP A 16 24.681 -29.150 1.981 1.00 10.00 H new ATOM 0 HB2 ASP A 16 22.126 -29.304 1.907 1.00 10.00 H new ATOM 0 HB3 ASP A 16 22.100 -27.578 1.606 1.00 10.00 H new ATOM 246 N ALA A 17 24.424 -25.908 2.474 1.00 10.00 N ATOM 247 CA ALA A 17 25.121 -24.632 2.297 1.00 10.00 C ATOM 248 C ALA A 17 26.516 -24.600 2.964 1.00 10.00 C ATOM 249 O ALA A 17 27.426 -23.945 2.454 1.00 10.00 O ATOM 250 CB ALA A 17 24.221 -23.497 2.804 1.00 10.00 C ATOM 0 H ALA A 17 23.642 -25.853 3.127 1.00 10.00 H new ATOM 0 HA ALA A 17 25.314 -24.498 1.233 1.00 10.00 H new ATOM 0 HB1 ALA A 17 24.732 -22.543 2.676 1.00 10.00 H new ATOM 0 HB2 ALA A 17 23.291 -23.489 2.236 1.00 10.00 H new ATOM 0 HB3 ALA A 17 24.000 -23.652 3.860 1.00 10.00 H new ATOM 256 N LEU A 18 26.703 -25.281 4.105 1.00 10.00 N ATOM 257 CA LEU A 18 27.965 -25.355 4.830 1.00 10.00 C ATOM 258 C LEU A 18 28.963 -26.316 4.149 1.00 10.00 C ATOM 259 O LEU A 18 30.134 -25.974 3.985 1.00 10.00 O ATOM 260 CB LEU A 18 27.598 -25.782 6.268 1.00 10.00 C ATOM 261 CG LEU A 18 28.757 -26.304 7.120 1.00 10.00 C ATOM 262 CD1 LEU A 18 29.861 -25.270 7.348 1.00 10.00 C ATOM 263 CD2 LEU A 18 28.256 -26.755 8.491 1.00 10.00 C ATOM 0 H LEU A 18 25.954 -25.808 4.555 1.00 10.00 H new ATOM 0 HA LEU A 18 28.482 -24.396 4.838 1.00 10.00 H new ATOM 0 HB2 LEU A 18 27.151 -24.929 6.778 1.00 10.00 H new ATOM 0 HB3 LEU A 18 26.833 -26.557 6.214 1.00 10.00 H new ATOM 0 HG LEU A 18 29.176 -27.137 6.555 1.00 10.00 H new ATOM 0 HD11 LEU A 18 30.650 -25.709 7.960 1.00 10.00 H new ATOM 0 HD12 LEU A 18 30.275 -24.962 6.388 1.00 10.00 H new ATOM 0 HD13 LEU A 18 29.446 -24.401 7.859 1.00 10.00 H new ATOM 0 HD21 LEU A 18 29.095 -27.123 9.082 1.00 10.00 H new ATOM 0 HD22 LEU A 18 27.792 -25.913 9.004 1.00 10.00 H new ATOM 0 HD23 LEU A 18 27.523 -27.552 8.366 1.00 10.00 H new ATOM 275 N LYS A 19 28.525 -27.517 3.741 1.00 10.00 N ATOM 276 CA LYS A 19 29.373 -28.553 3.146 1.00 10.00 C ATOM 277 C LYS A 19 30.051 -28.170 1.823 1.00 10.00 C ATOM 278 O LYS A 19 31.085 -28.748 1.489 1.00 10.00 O ATOM 279 CB LYS A 19 28.548 -29.847 3.052 1.00 10.00 C ATOM 280 CG LYS A 19 27.739 -29.998 1.756 1.00 10.00 C ATOM 281 CD LYS A 19 26.860 -31.253 1.775 1.00 10.00 C ATOM 282 CE LYS A 19 26.198 -31.417 0.402 1.00 10.00 C ATOM 283 NZ LYS A 19 25.231 -32.545 0.379 1.00 10.00 N ATOM 0 H LYS A 19 27.548 -27.798 3.819 1.00 10.00 H new ATOM 0 HA LYS A 19 30.230 -28.699 3.803 1.00 10.00 H new ATOM 0 HB2 LYS A 19 29.221 -30.699 3.145 1.00 10.00 H new ATOM 0 HB3 LYS A 19 27.863 -29.888 3.899 1.00 10.00 H new ATOM 0 HG2 LYS A 19 27.112 -29.118 1.615 1.00 10.00 H new ATOM 0 HG3 LYS A 19 28.420 -30.044 0.906 1.00 10.00 H new ATOM 0 HD2 LYS A 19 27.462 -32.131 2.011 1.00 10.00 H new ATOM 0 HD3 LYS A 19 26.100 -31.169 2.552 1.00 10.00 H new ATOM 0 HE2 LYS A 19 25.684 -30.494 0.135 1.00 10.00 H new ATOM 0 HE3 LYS A 19 26.966 -31.583 -0.353 1.00 10.00 H new ATOM 0 HZ1 LYS A 19 24.807 -32.620 -0.568 1.00 10.00 H new ATOM 0 HZ2 LYS A 19 25.725 -33.431 0.608 1.00 10.00 H new ATOM 0 HZ3 LYS A 19 24.483 -32.375 1.081 1.00 10.00 H new ATOM 297 N THR A 20 29.495 -27.213 1.072 1.00 10.00 N ATOM 298 CA THR A 20 30.062 -26.748 -0.210 1.00 10.00 C ATOM 299 C THR A 20 31.220 -25.752 -0.045 1.00 10.00 C ATOM 300 O THR A 20 31.932 -25.485 -1.018 1.00 10.00 O ATOM 301 CB THR A 20 28.981 -26.136 -1.115 1.00 10.00 C ATOM 302 OG1 THR A 20 28.266 -25.136 -0.423 1.00 10.00 O ATOM 303 CG2 THR A 20 27.992 -27.201 -1.596 1.00 10.00 C ATOM 0 H THR A 20 28.634 -26.733 1.333 1.00 10.00 H new ATOM 0 HA THR A 20 30.469 -27.642 -0.682 1.00 10.00 H new ATOM 0 HB THR A 20 29.487 -25.702 -1.977 1.00 10.00 H new ATOM 0 HG1 THR A 20 27.583 -24.755 -1.013 1.00 10.00 H new ATOM 0 HG21 THR A 20 27.240 -26.737 -2.234 1.00 10.00 H new ATOM 0 HG22 THR A 20 28.526 -27.965 -2.161 1.00 10.00 H new ATOM 0 HG23 THR A 20 27.505 -27.660 -0.736 1.00 10.00 H new ATOM 311 N LEU A 21 31.456 -25.222 1.164 1.00 10.00 N ATOM 312 CA LEU A 21 32.579 -24.326 1.460 1.00 10.00 C ATOM 313 C LEU A 21 33.930 -25.084 1.380 1.00 10.00 C ATOM 314 O LEU A 21 33.946 -26.306 1.576 1.00 10.00 O ATOM 315 CB LEU A 21 32.380 -23.717 2.862 1.00 10.00 C ATOM 316 CG LEU A 21 31.107 -22.863 3.037 1.00 10.00 C ATOM 317 CD1 LEU A 21 31.039 -22.330 4.469 1.00 10.00 C ATOM 318 CD2 LEU A 21 31.065 -21.665 2.085 1.00 10.00 C ATOM 0 H LEU A 21 30.863 -25.407 1.973 1.00 10.00 H new ATOM 0 HA LEU A 21 32.606 -23.529 0.717 1.00 10.00 H new ATOM 0 HB2 LEU A 21 32.357 -24.527 3.592 1.00 10.00 H new ATOM 0 HB3 LEU A 21 33.247 -23.100 3.098 1.00 10.00 H new ATOM 0 HG LEU A 21 30.261 -23.512 2.811 1.00 10.00 H new ATOM 0 HD11 LEU A 21 30.139 -21.727 4.590 1.00 10.00 H new ATOM 0 HD12 LEU A 21 31.013 -23.166 5.168 1.00 10.00 H new ATOM 0 HD13 LEU A 21 31.917 -21.716 4.671 1.00 10.00 H new ATOM 0 HD21 LEU A 21 30.148 -21.100 2.252 1.00 10.00 H new ATOM 0 HD22 LEU A 21 31.926 -21.023 2.270 1.00 10.00 H new ATOM 0 HD23 LEU A 21 31.091 -22.018 1.054 1.00 10.00 H new ATOM 330 N PRO A 22 35.064 -24.403 1.103 1.00 10.00 N ATOM 331 CA PRO A 22 36.384 -25.037 1.015 1.00 10.00 C ATOM 332 C PRO A 22 36.734 -25.880 2.251 1.00 10.00 C ATOM 333 O PRO A 22 36.614 -25.413 3.386 1.00 10.00 O ATOM 334 CB PRO A 22 37.388 -23.894 0.819 1.00 10.00 C ATOM 335 CG PRO A 22 36.550 -22.776 0.206 1.00 10.00 C ATOM 336 CD PRO A 22 35.178 -22.973 0.847 1.00 10.00 C ATOM 0 HA PRO A 22 36.404 -25.744 0.186 1.00 10.00 H new ATOM 0 HB2 PRO A 22 37.834 -23.587 1.765 1.00 10.00 H new ATOM 0 HB3 PRO A 22 38.206 -24.188 0.161 1.00 10.00 H new ATOM 0 HG2 PRO A 22 36.963 -21.793 0.433 1.00 10.00 H new ATOM 0 HG3 PRO A 22 36.502 -22.858 -0.880 1.00 10.00 H new ATOM 0 HD2 PRO A 22 35.092 -22.402 1.771 1.00 10.00 H new ATOM 0 HD3 PRO A 22 34.383 -22.629 0.185 1.00 10.00 H new ATOM 344 N ASP A 23 37.192 -27.118 2.041 1.00 10.00 N ATOM 345 CA ASP A 23 37.569 -28.035 3.128 1.00 10.00 C ATOM 346 C ASP A 23 38.663 -27.452 4.037 1.00 10.00 C ATOM 347 O ASP A 23 38.594 -27.598 5.257 1.00 10.00 O ATOM 348 CB ASP A 23 38.029 -29.379 2.549 1.00 10.00 C ATOM 349 CG ASP A 23 36.856 -30.194 1.993 1.00 10.00 C ATOM 350 OD1 ASP A 23 36.115 -30.796 2.807 1.00 10.00 O ATOM 351 OD2 ASP A 23 36.686 -30.258 0.753 1.00 10.00 O ATOM 0 H ASP A 23 37.313 -27.516 1.110 1.00 10.00 H new ATOM 0 HA ASP A 23 36.682 -28.183 3.744 1.00 10.00 H new ATOM 0 HB2 ASP A 23 38.756 -29.203 1.757 1.00 10.00 H new ATOM 0 HB3 ASP A 23 38.535 -29.954 3.324 1.00 10.00 H new ATOM 356 N GLU A 24 39.650 -26.758 3.461 1.00 10.00 N ATOM 357 CA GLU A 24 40.729 -26.105 4.215 1.00 10.00 C ATOM 358 C GLU A 24 40.196 -24.959 5.096 1.00 10.00 C ATOM 359 O GLU A 24 40.619 -24.813 6.242 1.00 10.00 O ATOM 360 CB GLU A 24 41.799 -25.606 3.229 1.00 10.00 C ATOM 361 CG GLU A 24 43.043 -25.051 3.935 1.00 10.00 C ATOM 362 CD GLU A 24 44.144 -24.693 2.918 1.00 10.00 C ATOM 363 OE1 GLU A 24 44.109 -23.577 2.342 1.00 10.00 O ATOM 364 OE2 GLU A 24 45.060 -25.521 2.689 1.00 10.00 O ATOM 0 H GLU A 24 39.725 -26.632 2.452 1.00 10.00 H new ATOM 0 HA GLU A 24 41.177 -26.831 4.893 1.00 10.00 H new ATOM 0 HB2 GLU A 24 42.094 -26.426 2.574 1.00 10.00 H new ATOM 0 HB3 GLU A 24 41.369 -24.830 2.595 1.00 10.00 H new ATOM 0 HG2 GLU A 24 42.774 -24.166 4.511 1.00 10.00 H new ATOM 0 HG3 GLU A 24 43.423 -25.788 4.643 1.00 10.00 H new ATOM 371 N GLU A 25 39.232 -24.172 4.600 1.00 10.00 N ATOM 372 CA GLU A 25 38.606 -23.086 5.367 1.00 10.00 C ATOM 373 C GLU A 25 37.816 -23.647 6.560 1.00 10.00 C ATOM 374 O GLU A 25 37.978 -23.171 7.684 1.00 10.00 O ATOM 375 CB GLU A 25 37.713 -22.237 4.446 1.00 10.00 C ATOM 376 CG GLU A 25 37.150 -21.000 5.158 1.00 10.00 C ATOM 377 CD GLU A 25 36.355 -20.111 4.183 1.00 10.00 C ATOM 378 OE1 GLU A 25 36.960 -19.225 3.530 1.00 10.00 O ATOM 379 OE2 GLU A 25 35.117 -20.281 4.072 1.00 10.00 O ATOM 0 H GLU A 25 38.863 -24.270 3.654 1.00 10.00 H new ATOM 0 HA GLU A 25 39.387 -22.441 5.769 1.00 10.00 H new ATOM 0 HB2 GLU A 25 38.289 -21.922 3.576 1.00 10.00 H new ATOM 0 HB3 GLU A 25 36.889 -22.848 4.079 1.00 10.00 H new ATOM 0 HG2 GLU A 25 36.504 -21.312 5.979 1.00 10.00 H new ATOM 0 HG3 GLU A 25 37.967 -20.425 5.595 1.00 10.00 H new ATOM 386 N VAL A 26 37.007 -24.691 6.336 1.00 10.00 N ATOM 387 CA VAL A 26 36.244 -25.377 7.395 1.00 10.00 C ATOM 388 C VAL A 26 37.199 -25.973 8.438 1.00 10.00 C ATOM 389 O VAL A 26 37.011 -25.763 9.638 1.00 10.00 O ATOM 390 CB VAL A 26 35.317 -26.450 6.782 1.00 10.00 C ATOM 391 CG1 VAL A 26 34.644 -27.345 7.832 1.00 10.00 C ATOM 392 CG2 VAL A 26 34.199 -25.785 5.965 1.00 10.00 C ATOM 0 H VAL A 26 36.860 -25.089 5.408 1.00 10.00 H new ATOM 0 HA VAL A 26 35.611 -24.652 7.906 1.00 10.00 H new ATOM 0 HB VAL A 26 35.961 -27.069 6.158 1.00 10.00 H new ATOM 0 HG11 VAL A 26 34.007 -28.076 7.333 1.00 10.00 H new ATOM 0 HG12 VAL A 26 35.408 -27.864 8.411 1.00 10.00 H new ATOM 0 HG13 VAL A 26 34.038 -26.731 8.499 1.00 10.00 H new ATOM 0 HG21 VAL A 26 33.554 -26.553 5.539 1.00 10.00 H new ATOM 0 HG22 VAL A 26 33.611 -25.136 6.614 1.00 10.00 H new ATOM 0 HG23 VAL A 26 34.638 -25.193 5.162 1.00 10.00 H new ATOM 402 N ASP A 27 38.252 -26.671 8.000 1.00 10.00 N ATOM 403 CA ASP A 27 39.265 -27.263 8.880 1.00 10.00 C ATOM 404 C ASP A 27 39.967 -26.217 9.765 1.00 10.00 C ATOM 405 O ASP A 27 40.184 -26.479 10.948 1.00 10.00 O ATOM 406 CB ASP A 27 40.281 -28.053 8.046 1.00 10.00 C ATOM 407 CG ASP A 27 41.307 -28.782 8.930 1.00 10.00 C ATOM 408 OD1 ASP A 27 40.937 -29.795 9.572 1.00 10.00 O ATOM 409 OD2 ASP A 27 42.490 -28.367 8.963 1.00 10.00 O ATOM 0 H ASP A 27 38.427 -26.843 7.010 1.00 10.00 H new ATOM 0 HA ASP A 27 38.753 -27.943 9.561 1.00 10.00 H new ATOM 0 HB2 ASP A 27 39.755 -28.779 7.426 1.00 10.00 H new ATOM 0 HB3 ASP A 27 40.801 -27.374 7.370 1.00 10.00 H new ATOM 414 N SER A 28 40.280 -25.023 9.240 1.00 10.00 N ATOM 415 CA SER A 28 40.910 -23.946 10.023 1.00 10.00 C ATOM 416 C SER A 28 40.051 -23.514 11.218 1.00 10.00 C ATOM 417 O SER A 28 40.588 -23.342 12.314 1.00 10.00 O ATOM 418 CB SER A 28 41.219 -22.723 9.151 1.00 10.00 C ATOM 419 OG SER A 28 42.315 -22.990 8.291 1.00 10.00 O ATOM 0 H SER A 28 40.105 -24.776 8.266 1.00 10.00 H new ATOM 0 HA SER A 28 41.844 -24.359 10.404 1.00 10.00 H new ATOM 0 HB2 SER A 28 40.342 -22.459 8.560 1.00 10.00 H new ATOM 0 HB3 SER A 28 41.447 -21.866 9.784 1.00 10.00 H new ATOM 0 HG SER A 28 42.019 -23.562 7.552 1.00 10.00 H new ATOM 425 N ILE A 29 38.728 -23.370 11.054 1.00 10.00 N ATOM 426 CA ILE A 29 37.828 -23.017 12.160 1.00 10.00 C ATOM 427 C ILE A 29 37.728 -24.170 13.170 1.00 10.00 C ATOM 428 O ILE A 29 37.820 -23.949 14.379 1.00 10.00 O ATOM 429 CB ILE A 29 36.427 -22.609 11.651 1.00 10.00 C ATOM 430 CG1 ILE A 29 36.462 -21.585 10.495 1.00 10.00 C ATOM 431 CG2 ILE A 29 35.597 -22.053 12.821 1.00 10.00 C ATOM 432 CD1 ILE A 29 37.150 -20.247 10.800 1.00 10.00 C ATOM 0 H ILE A 29 38.255 -23.494 10.159 1.00 10.00 H new ATOM 0 HA ILE A 29 38.256 -22.151 12.666 1.00 10.00 H new ATOM 0 HB ILE A 29 35.965 -23.510 11.246 1.00 10.00 H new ATOM 0 HG12 ILE A 29 36.966 -22.044 9.645 1.00 10.00 H new ATOM 0 HG13 ILE A 29 35.437 -21.381 10.186 1.00 10.00 H new ATOM 0 HG21 ILE A 29 34.609 -21.765 12.462 1.00 10.00 H new ATOM 0 HG22 ILE A 29 35.495 -22.818 13.591 1.00 10.00 H new ATOM 0 HG23 ILE A 29 36.099 -21.181 13.241 1.00 10.00 H new ATOM 0 HD11 ILE A 29 37.114 -19.610 9.917 1.00 10.00 H new ATOM 0 HD12 ILE A 29 36.636 -19.753 11.625 1.00 10.00 H new ATOM 0 HD13 ILE A 29 38.189 -20.427 11.075 1.00 10.00 H new ATOM 444 N LEU A 30 37.592 -25.415 12.699 1.00 10.00 N ATOM 445 CA LEU A 30 37.535 -26.592 13.577 1.00 10.00 C ATOM 446 C LEU A 30 38.834 -26.779 14.389 1.00 10.00 C ATOM 447 O LEU A 30 38.779 -27.187 15.548 1.00 10.00 O ATOM 448 CB LEU A 30 37.176 -27.845 12.759 1.00 10.00 C ATOM 449 CG LEU A 30 35.770 -27.821 12.122 1.00 10.00 C ATOM 450 CD1 LEU A 30 35.547 -29.124 11.354 1.00 10.00 C ATOM 451 CD2 LEU A 30 34.650 -27.654 13.152 1.00 10.00 C ATOM 0 H LEU A 30 37.519 -25.635 11.706 1.00 10.00 H new ATOM 0 HA LEU A 30 36.746 -26.428 14.312 1.00 10.00 H new ATOM 0 HB2 LEU A 30 37.916 -27.970 11.968 1.00 10.00 H new ATOM 0 HB3 LEU A 30 37.251 -28.718 13.407 1.00 10.00 H new ATOM 0 HG LEU A 30 35.732 -26.957 11.458 1.00 10.00 H new ATOM 0 HD11 LEU A 30 34.556 -29.114 10.901 1.00 10.00 H new ATOM 0 HD12 LEU A 30 36.302 -29.220 10.573 1.00 10.00 H new ATOM 0 HD13 LEU A 30 35.625 -29.968 12.039 1.00 10.00 H new ATOM 0 HD21 LEU A 30 33.686 -27.644 12.643 1.00 10.00 H new ATOM 0 HD22 LEU A 30 34.679 -28.483 13.859 1.00 10.00 H new ATOM 0 HD23 LEU A 30 34.786 -26.715 13.689 1.00 10.00 H new ATOM 463 N ALA A 31 39.990 -26.431 13.817 1.00 10.00 N ATOM 464 CA ALA A 31 41.298 -26.472 14.477 1.00 10.00 C ATOM 465 C ALA A 31 41.545 -25.299 15.458 1.00 10.00 C ATOM 466 O ALA A 31 42.563 -25.293 16.155 1.00 10.00 O ATOM 467 CB ALA A 31 42.376 -26.485 13.386 1.00 10.00 C ATOM 0 H ALA A 31 40.043 -26.103 12.853 1.00 10.00 H new ATOM 0 HA ALA A 31 41.333 -27.373 15.090 1.00 10.00 H new ATOM 0 HB1 ALA A 31 43.362 -26.515 13.849 1.00 10.00 H new ATOM 0 HB2 ALA A 31 42.244 -27.364 12.755 1.00 10.00 H new ATOM 0 HB3 ALA A 31 42.289 -25.585 12.777 1.00 10.00 H new ATOM 473 N GLU A 32 40.651 -24.303 15.516 1.00 10.00 N ATOM 474 CA GLU A 32 40.795 -23.095 16.349 1.00 10.00 C ATOM 475 C GLU A 32 39.672 -22.917 17.393 1.00 10.00 C ATOM 476 O GLU A 32 39.929 -22.397 18.481 1.00 10.00 O ATOM 477 CB GLU A 32 40.896 -21.883 15.406 1.00 10.00 C ATOM 478 CG GLU A 32 41.311 -20.594 16.123 1.00 10.00 C ATOM 479 CD GLU A 32 41.534 -19.447 15.119 1.00 10.00 C ATOM 480 OE1 GLU A 32 40.551 -18.764 14.738 1.00 10.00 O ATOM 481 OE2 GLU A 32 42.698 -19.204 14.714 1.00 10.00 O ATOM 0 H GLU A 32 39.787 -24.312 14.974 1.00 10.00 H new ATOM 0 HA GLU A 32 41.701 -23.195 16.947 1.00 10.00 H new ATOM 0 HB2 GLU A 32 41.618 -22.102 14.619 1.00 10.00 H new ATOM 0 HB3 GLU A 32 39.933 -21.727 14.920 1.00 10.00 H new ATOM 0 HG2 GLU A 32 40.541 -20.309 16.840 1.00 10.00 H new ATOM 0 HG3 GLU A 32 42.226 -20.768 16.690 1.00 10.00 H new ATOM 488 N ASP A 33 38.443 -23.359 17.098 1.00 10.00 N ATOM 489 CA ASP A 33 37.277 -23.251 17.996 1.00 10.00 C ATOM 490 C ASP A 33 36.402 -24.521 18.067 1.00 10.00 C ATOM 491 O ASP A 33 35.625 -24.680 19.010 1.00 10.00 O ATOM 492 CB ASP A 33 36.429 -22.045 17.557 1.00 10.00 C ATOM 493 CG ASP A 33 35.513 -21.517 18.678 1.00 10.00 C ATOM 494 OD1 ASP A 33 36.008 -21.252 19.801 1.00 10.00 O ATOM 495 OD2 ASP A 33 34.304 -21.303 18.425 1.00 10.00 O ATOM 0 H ASP A 33 38.223 -23.812 16.211 1.00 10.00 H new ATOM 0 HA ASP A 33 37.667 -23.118 19.005 1.00 10.00 H new ATOM 0 HB2 ASP A 33 37.090 -21.243 17.227 1.00 10.00 H new ATOM 0 HB3 ASP A 33 35.819 -22.329 16.700 1.00 10.00 H new ATOM 500 N GLY A 34 36.529 -25.443 17.104 1.00 10.00 N ATOM 501 CA GLY A 34 35.793 -26.718 17.065 1.00 10.00 C ATOM 502 C GLY A 34 34.324 -26.637 16.620 1.00 10.00 C ATOM 503 O GLY A 34 33.657 -27.671 16.547 1.00 10.00 O ATOM 0 H GLY A 34 37.160 -25.323 16.312 1.00 10.00 H new ATOM 0 HA2 GLY A 34 36.318 -27.397 16.393 1.00 10.00 H new ATOM 0 HA3 GLY A 34 35.826 -27.164 18.059 1.00 10.00 H new ATOM 507 N GLU A 35 33.808 -25.442 16.314 1.00 10.00 N ATOM 508 CA GLU A 35 32.414 -25.219 15.896 1.00 10.00 C ATOM 509 C GLU A 35 32.245 -24.033 14.932 1.00 10.00 C ATOM 510 O GLU A 35 33.093 -23.140 14.861 1.00 10.00 O ATOM 511 CB GLU A 35 31.510 -25.035 17.131 1.00 10.00 C ATOM 512 CG GLU A 35 31.913 -23.856 18.034 1.00 10.00 C ATOM 513 CD GLU A 35 31.051 -23.781 19.310 1.00 10.00 C ATOM 514 OE1 GLU A 35 31.240 -24.614 20.232 1.00 10.00 O ATOM 515 OE2 GLU A 35 30.197 -22.868 19.423 1.00 10.00 O ATOM 0 H GLU A 35 34.357 -24.583 16.350 1.00 10.00 H new ATOM 0 HA GLU A 35 32.112 -26.109 15.344 1.00 10.00 H new ATOM 0 HB2 GLU A 35 30.483 -24.889 16.797 1.00 10.00 H new ATOM 0 HB3 GLU A 35 31.526 -25.952 17.720 1.00 10.00 H new ATOM 0 HG2 GLU A 35 32.962 -23.955 18.311 1.00 10.00 H new ATOM 0 HG3 GLU A 35 31.817 -22.924 17.477 1.00 10.00 H new ATOM 522 N ILE A 36 31.137 -24.036 14.183 1.00 10.00 N ATOM 523 CA ILE A 36 30.770 -23.038 13.170 1.00 10.00 C ATOM 524 C ILE A 36 29.288 -22.652 13.324 1.00 10.00 C ATOM 525 O ILE A 36 28.411 -23.516 13.421 1.00 10.00 O ATOM 526 CB ILE A 36 31.033 -23.615 11.751 1.00 10.00 C ATOM 527 CG1 ILE A 36 32.514 -24.019 11.552 1.00 10.00 C ATOM 528 CG2 ILE A 36 30.619 -22.611 10.656 1.00 10.00 C ATOM 529 CD1 ILE A 36 32.773 -24.819 10.275 1.00 10.00 C ATOM 0 H ILE A 36 30.436 -24.772 14.271 1.00 10.00 H new ATOM 0 HA ILE A 36 31.378 -22.144 13.308 1.00 10.00 H new ATOM 0 HB ILE A 36 30.421 -24.513 11.663 1.00 10.00 H new ATOM 0 HG12 ILE A 36 33.127 -23.118 11.535 1.00 10.00 H new ATOM 0 HG13 ILE A 36 32.838 -24.608 12.410 1.00 10.00 H new ATOM 0 HG21 ILE A 36 30.815 -23.042 9.674 1.00 10.00 H new ATOM 0 HG22 ILE A 36 29.556 -22.389 10.749 1.00 10.00 H new ATOM 0 HG23 ILE A 36 31.193 -21.692 10.769 1.00 10.00 H new ATOM 0 HD11 ILE A 36 33.833 -25.064 10.208 1.00 10.00 H new ATOM 0 HD12 ILE A 36 32.189 -25.739 10.297 1.00 10.00 H new ATOM 0 HD13 ILE A 36 32.482 -24.225 9.408 1.00 10.00 H new ATOM 541 N ASP A 37 29.004 -21.349 13.291 1.00 10.00 N ATOM 542 CA ASP A 37 27.653 -20.780 13.284 1.00 10.00 C ATOM 543 C ASP A 37 27.188 -20.628 11.826 1.00 10.00 C ATOM 544 O ASP A 37 27.941 -20.169 10.961 1.00 10.00 O ATOM 545 CB ASP A 37 27.673 -19.405 13.962 1.00 10.00 C ATOM 546 CG ASP A 37 27.858 -19.501 15.484 1.00 10.00 C ATOM 547 OD1 ASP A 37 26.904 -19.920 16.183 1.00 10.00 O ATOM 548 OD2 ASP A 37 28.944 -19.127 15.989 1.00 10.00 O ATOM 0 H ASP A 37 29.732 -20.635 13.268 1.00 10.00 H new ATOM 0 HA ASP A 37 26.971 -21.436 13.825 1.00 10.00 H new ATOM 0 HB2 ASP A 37 28.480 -18.807 13.538 1.00 10.00 H new ATOM 0 HB3 ASP A 37 26.741 -18.883 13.745 1.00 10.00 H new ATOM 553 N MET A 38 25.943 -21.012 11.552 1.00 10.00 N ATOM 554 CA MET A 38 25.320 -21.004 10.225 1.00 10.00 C ATOM 555 C MET A 38 23.890 -20.460 10.270 1.00 10.00 C ATOM 556 O MET A 38 23.226 -20.504 11.307 1.00 10.00 O ATOM 557 CB MET A 38 25.301 -22.437 9.669 1.00 10.00 C ATOM 558 CG MET A 38 26.617 -22.868 9.015 1.00 10.00 C ATOM 559 SD MET A 38 27.068 -21.991 7.484 1.00 10.00 S ATOM 560 CE MET A 38 25.659 -22.388 6.402 1.00 10.00 C ATOM 0 H MET A 38 25.312 -21.352 12.278 1.00 10.00 H new ATOM 0 HA MET A 38 25.907 -20.349 9.581 1.00 10.00 H new ATOM 0 HB2 MET A 38 25.067 -23.127 10.479 1.00 10.00 H new ATOM 0 HB3 MET A 38 24.498 -22.521 8.936 1.00 10.00 H new ATOM 0 HG2 MET A 38 27.421 -22.733 9.738 1.00 10.00 H new ATOM 0 HG3 MET A 38 26.560 -23.934 8.797 1.00 10.00 H new ATOM 0 HE1 MET A 38 25.939 -22.218 5.362 1.00 10.00 H new ATOM 0 HE2 MET A 38 25.380 -23.433 6.537 1.00 10.00 H new ATOM 0 HE3 MET A 38 24.813 -21.751 6.658 1.00 10.00 H new ATOM 570 N HIS A 39 23.409 -19.973 9.126 1.00 10.00 N ATOM 571 CA HIS A 39 22.046 -19.477 8.938 1.00 10.00 C ATOM 572 C HIS A 39 21.404 -20.141 7.713 1.00 10.00 C ATOM 573 O HIS A 39 22.022 -20.248 6.649 1.00 10.00 O ATOM 574 CB HIS A 39 22.043 -17.948 8.801 1.00 10.00 C ATOM 575 CG HIS A 39 22.212 -17.230 10.116 1.00 10.00 C ATOM 576 ND1 HIS A 39 21.195 -16.725 10.894 1.00 10.00 N ATOM 577 CD2 HIS A 39 23.390 -16.939 10.751 1.00 10.00 C ATOM 578 CE1 HIS A 39 21.743 -16.135 11.969 1.00 10.00 C ATOM 579 NE2 HIS A 39 23.084 -16.242 11.930 1.00 10.00 N ATOM 0 H HIS A 39 23.974 -19.911 8.279 1.00 10.00 H new ATOM 0 HA HIS A 39 21.454 -19.736 9.816 1.00 10.00 H new ATOM 0 HB2 HIS A 39 22.845 -17.649 8.126 1.00 10.00 H new ATOM 0 HB3 HIS A 39 21.106 -17.633 8.341 1.00 10.00 H new ATOM 0 HD1 HIS A 39 20.198 -16.788 10.690 1.00 10.00 H new ATOM 0 HD2 HIS A 39 24.379 -17.200 10.406 1.00 10.00 H new ATOM 0 HE1 HIS A 39 21.186 -15.644 12.754 1.00 10.00 H new ATOM 587 N CYS A 40 20.156 -20.576 7.883 1.00 10.00 N ATOM 588 CA CYS A 40 19.319 -21.220 6.884 1.00 10.00 C ATOM 589 C CYS A 40 19.182 -20.338 5.628 1.00 10.00 C ATOM 590 O CYS A 40 18.656 -19.224 5.690 1.00 10.00 O ATOM 591 CB CYS A 40 17.975 -21.503 7.569 1.00 10.00 C ATOM 592 SG CYS A 40 16.829 -22.330 6.440 1.00 10.00 S ATOM 0 H CYS A 40 19.678 -20.480 8.779 1.00 10.00 H new ATOM 0 HA CYS A 40 19.755 -22.153 6.527 1.00 10.00 H new ATOM 0 HB2 CYS A 40 18.136 -22.126 8.449 1.00 10.00 H new ATOM 0 HB3 CYS A 40 17.536 -20.568 7.916 1.00 10.00 H new ATOM 0 HG CYS A 40 15.608 -22.005 6.746 1.00 10.00 H new ATOM 597 N ASP A 41 19.649 -20.835 4.481 1.00 10.00 N ATOM 598 CA ASP A 41 19.598 -20.126 3.192 1.00 10.00 C ATOM 599 C ASP A 41 18.159 -19.899 2.664 1.00 10.00 C ATOM 600 O ASP A 41 17.956 -19.202 1.667 1.00 10.00 O ATOM 601 CB ASP A 41 20.452 -20.904 2.176 1.00 10.00 C ATOM 602 CG ASP A 41 20.732 -20.102 0.891 1.00 10.00 C ATOM 603 OD1 ASP A 41 21.314 -18.993 0.982 1.00 10.00 O ATOM 604 OD2 ASP A 41 20.422 -20.597 -0.219 1.00 10.00 O ATOM 0 H ASP A 41 20.081 -21.757 4.416 1.00 10.00 H new ATOM 0 HA ASP A 41 20.002 -19.125 3.341 1.00 10.00 H new ATOM 0 HB2 ASP A 41 21.399 -21.179 2.640 1.00 10.00 H new ATOM 0 HB3 ASP A 41 19.943 -21.832 1.916 1.00 10.00 H new ATOM 609 N TYR A 42 17.159 -20.484 3.332 1.00 10.00 N ATOM 610 CA TYR A 42 15.743 -20.444 2.976 1.00 10.00 C ATOM 611 C TYR A 42 14.872 -19.642 3.957 1.00 10.00 C ATOM 612 O TYR A 42 13.921 -18.983 3.524 1.00 10.00 O ATOM 613 CB TYR A 42 15.264 -21.899 2.930 1.00 10.00 C ATOM 614 CG TYR A 42 15.920 -22.721 1.835 1.00 10.00 C ATOM 615 CD1 TYR A 42 15.380 -22.704 0.534 1.00 10.00 C ATOM 616 CD2 TYR A 42 17.098 -23.452 2.102 1.00 10.00 C ATOM 617 CE1 TYR A 42 16.014 -23.412 -0.504 1.00 10.00 C ATOM 618 CE2 TYR A 42 17.746 -24.142 1.059 1.00 10.00 C ATOM 619 CZ TYR A 42 17.203 -24.126 -0.244 1.00 10.00 C ATOM 620 OH TYR A 42 17.822 -24.815 -1.240 1.00 10.00 O ATOM 0 H TYR A 42 17.328 -21.026 4.180 1.00 10.00 H new ATOM 0 HA TYR A 42 15.641 -19.932 2.019 1.00 10.00 H new ATOM 0 HB2 TYR A 42 15.462 -22.369 3.893 1.00 10.00 H new ATOM 0 HB3 TYR A 42 14.184 -21.913 2.785 1.00 10.00 H new ATOM 0 HD1 TYR A 42 14.477 -22.146 0.333 1.00 10.00 H new ATOM 0 HD2 TYR A 42 17.501 -23.482 3.103 1.00 10.00 H new ATOM 0 HE1 TYR A 42 15.591 -23.409 -1.498 1.00 10.00 H new ATOM 0 HE2 TYR A 42 18.659 -24.684 1.256 1.00 10.00 H new ATOM 0 HH TYR A 42 18.728 -24.464 -1.366 1.00 10.00 H new ATOM 630 N CYS A 43 15.180 -19.707 5.259 1.00 10.00 N ATOM 631 CA CYS A 43 14.390 -19.104 6.342 1.00 10.00 C ATOM 632 C CYS A 43 15.145 -18.092 7.236 1.00 10.00 C ATOM 633 O CYS A 43 14.518 -17.416 8.056 1.00 10.00 O ATOM 634 CB CYS A 43 13.834 -20.247 7.215 1.00 10.00 C ATOM 635 SG CYS A 43 13.137 -21.620 6.242 1.00 10.00 S ATOM 0 H CYS A 43 16.009 -20.194 5.598 1.00 10.00 H new ATOM 0 HA CYS A 43 13.606 -18.518 5.862 1.00 10.00 H new ATOM 0 HB2 CYS A 43 14.631 -20.630 7.852 1.00 10.00 H new ATOM 0 HB3 CYS A 43 13.063 -19.849 7.874 1.00 10.00 H new ATOM 0 HG CYS A 43 12.693 -22.540 7.046 1.00 10.00 H new ATOM 640 N GLY A 44 16.475 -17.992 7.128 1.00 10.00 N ATOM 641 CA GLY A 44 17.322 -17.107 7.948 1.00 10.00 C ATOM 642 C GLY A 44 17.596 -17.615 9.376 1.00 10.00 C ATOM 643 O GLY A 44 18.449 -17.064 10.075 1.00 10.00 O ATOM 0 H GLY A 44 17.009 -18.537 6.451 1.00 10.00 H new ATOM 0 HA2 GLY A 44 18.275 -16.966 7.439 1.00 10.00 H new ATOM 0 HA3 GLY A 44 16.846 -16.128 8.011 1.00 10.00 H new ATOM 647 N ASN A 45 16.894 -18.668 9.811 1.00 10.00 N ATOM 648 CA ASN A 45 17.017 -19.321 11.118 1.00 10.00 C ATOM 649 C ASN A 45 18.464 -19.786 11.395 1.00 10.00 C ATOM 650 O ASN A 45 19.127 -20.303 10.495 1.00 10.00 O ATOM 651 CB ASN A 45 16.021 -20.496 11.106 1.00 10.00 C ATOM 652 CG ASN A 45 15.896 -21.225 12.432 1.00 10.00 C ATOM 653 OD1 ASN A 45 16.193 -20.707 13.500 1.00 10.00 O ATOM 654 ND2 ASN A 45 15.421 -22.447 12.400 1.00 10.00 N ATOM 0 H ASN A 45 16.185 -19.112 9.227 1.00 10.00 H new ATOM 0 HA ASN A 45 16.786 -18.627 11.926 1.00 10.00 H new ATOM 0 HB2 ASN A 45 15.039 -20.121 10.817 1.00 10.00 H new ATOM 0 HB3 ASN A 45 16.328 -21.209 10.341 1.00 10.00 H new ATOM 0 HD21 ASN A 45 15.298 -22.969 13.267 1.00 10.00 H new ATOM 0 HD22 ASN A 45 15.175 -22.875 11.508 1.00 10.00 H new ATOM 661 N HIS A 46 18.964 -19.630 12.622 1.00 10.00 N ATOM 662 CA HIS A 46 20.337 -20.014 12.977 1.00 10.00 C ATOM 663 C HIS A 46 20.477 -21.516 13.296 1.00 10.00 C ATOM 664 O HIS A 46 19.513 -22.184 13.681 1.00 10.00 O ATOM 665 CB HIS A 46 20.821 -19.146 14.151 1.00 10.00 C ATOM 666 CG HIS A 46 19.938 -19.174 15.377 1.00 10.00 C ATOM 667 ND1 HIS A 46 19.125 -18.152 15.818 1.00 10.00 N ATOM 668 CD2 HIS A 46 19.808 -20.202 16.273 1.00 10.00 C ATOM 669 CE1 HIS A 46 18.519 -18.552 16.948 1.00 10.00 C ATOM 670 NE2 HIS A 46 18.905 -19.801 17.269 1.00 10.00 N ATOM 0 H HIS A 46 18.433 -19.235 13.398 1.00 10.00 H new ATOM 0 HA HIS A 46 20.969 -19.837 12.107 1.00 10.00 H new ATOM 0 HB2 HIS A 46 21.821 -19.472 14.435 1.00 10.00 H new ATOM 0 HB3 HIS A 46 20.908 -18.115 13.808 1.00 10.00 H new ATOM 0 HD2 HIS A 46 20.313 -21.155 16.222 1.00 10.00 H new ATOM 0 HE1 HIS A 46 17.821 -17.956 17.518 1.00 10.00 H new ATOM 0 HE2 HIS A 46 18.602 -20.347 18.075 1.00 10.00 H new ATOM 678 N TYR A 47 21.698 -22.041 13.164 1.00 10.00 N ATOM 679 CA TYR A 47 22.083 -23.422 13.416 1.00 10.00 C ATOM 680 C TYR A 47 23.545 -23.433 13.856 1.00 10.00 C ATOM 681 O TYR A 47 24.351 -22.606 13.416 1.00 10.00 O ATOM 682 CB TYR A 47 21.961 -24.252 12.129 1.00 10.00 C ATOM 683 CG TYR A 47 20.594 -24.844 11.858 1.00 10.00 C ATOM 684 CD1 TYR A 47 20.241 -26.059 12.477 1.00 10.00 C ATOM 685 CD2 TYR A 47 19.703 -24.225 10.959 1.00 10.00 C ATOM 686 CE1 TYR A 47 19.010 -26.671 12.183 1.00 10.00 C ATOM 687 CE2 TYR A 47 18.477 -24.846 10.645 1.00 10.00 C ATOM 688 CZ TYR A 47 18.133 -26.075 11.255 1.00 10.00 C ATOM 689 OH TYR A 47 16.972 -26.707 10.939 1.00 10.00 O ATOM 0 H TYR A 47 22.489 -21.474 12.859 1.00 10.00 H new ATOM 0 HA TYR A 47 21.433 -23.847 14.181 1.00 10.00 H new ATOM 0 HB2 TYR A 47 22.238 -23.622 11.284 1.00 10.00 H new ATOM 0 HB3 TYR A 47 22.687 -25.064 12.172 1.00 10.00 H new ATOM 0 HD1 TYR A 47 20.918 -26.522 13.180 1.00 10.00 H new ATOM 0 HD2 TYR A 47 19.959 -23.276 10.511 1.00 10.00 H new ATOM 0 HE1 TYR A 47 18.737 -27.597 12.668 1.00 10.00 H new ATOM 0 HE2 TYR A 47 17.802 -24.384 9.940 1.00 10.00 H new ATOM 0 HH TYR A 47 16.475 -26.171 10.287 1.00 10.00 H new ATOM 699 N LEU A 48 23.893 -24.398 14.701 1.00 10.00 N ATOM 700 CA LEU A 48 25.240 -24.612 15.193 1.00 10.00 C ATOM 701 C LEU A 48 25.739 -25.967 14.663 1.00 10.00 C ATOM 702 O LEU A 48 24.975 -26.938 14.652 1.00 10.00 O ATOM 703 CB LEU A 48 25.154 -24.543 16.730 1.00 10.00 C ATOM 704 CG LEU A 48 26.404 -25.027 17.471 1.00 10.00 C ATOM 705 CD1 LEU A 48 27.628 -24.159 17.183 1.00 10.00 C ATOM 706 CD2 LEU A 48 26.152 -25.022 18.979 1.00 10.00 C ATOM 0 H LEU A 48 23.221 -25.071 15.071 1.00 10.00 H new ATOM 0 HA LEU A 48 25.957 -23.865 14.853 1.00 10.00 H new ATOM 0 HB2 LEU A 48 24.954 -23.512 17.022 1.00 10.00 H new ATOM 0 HB3 LEU A 48 24.302 -25.138 17.058 1.00 10.00 H new ATOM 0 HG LEU A 48 26.609 -26.036 17.114 1.00 10.00 H new ATOM 0 HD11 LEU A 48 28.486 -24.546 17.733 1.00 10.00 H new ATOM 0 HD12 LEU A 48 27.844 -24.177 16.115 1.00 10.00 H new ATOM 0 HD13 LEU A 48 27.429 -23.134 17.496 1.00 10.00 H new ATOM 0 HD21 LEU A 48 27.046 -25.368 19.498 1.00 10.00 H new ATOM 0 HD22 LEU A 48 25.912 -24.010 19.304 1.00 10.00 H new ATOM 0 HD23 LEU A 48 25.319 -25.685 19.211 1.00 10.00 H new ATOM 718 N PHE A 49 27.004 -26.053 14.253 1.00 10.00 N ATOM 719 CA PHE A 49 27.634 -27.274 13.738 1.00 10.00 C ATOM 720 C PHE A 49 29.013 -27.464 14.378 1.00 10.00 C ATOM 721 O PHE A 49 29.741 -26.496 14.598 1.00 10.00 O ATOM 722 CB PHE A 49 27.776 -27.189 12.208 1.00 10.00 C ATOM 723 CG PHE A 49 26.480 -27.248 11.418 1.00 10.00 C ATOM 724 CD1 PHE A 49 25.757 -26.070 11.147 1.00 10.00 C ATOM 725 CD2 PHE A 49 26.024 -28.476 10.898 1.00 10.00 C ATOM 726 CE1 PHE A 49 24.592 -26.121 10.359 1.00 10.00 C ATOM 727 CE2 PHE A 49 24.856 -28.524 10.114 1.00 10.00 C ATOM 728 CZ PHE A 49 24.139 -27.347 9.844 1.00 10.00 C ATOM 0 H PHE A 49 27.639 -25.255 14.269 1.00 10.00 H new ATOM 0 HA PHE A 49 27.005 -28.127 13.990 1.00 10.00 H new ATOM 0 HB2 PHE A 49 28.288 -26.259 11.961 1.00 10.00 H new ATOM 0 HB3 PHE A 49 28.419 -28.004 11.876 1.00 10.00 H new ATOM 0 HD1 PHE A 49 26.097 -25.125 11.545 1.00 10.00 H new ATOM 0 HD2 PHE A 49 26.573 -29.384 11.102 1.00 10.00 H new ATOM 0 HE1 PHE A 49 24.044 -25.214 10.149 1.00 10.00 H new ATOM 0 HE2 PHE A 49 24.510 -29.468 9.719 1.00 10.00 H new ATOM 0 HZ PHE A 49 23.243 -27.384 9.243 1.00 10.00 H new ATOM 738 N ASN A 50 29.377 -28.712 14.668 1.00 10.00 N ATOM 739 CA ASN A 50 30.646 -29.102 15.289 1.00 10.00 C ATOM 740 C ASN A 50 31.416 -30.073 14.376 1.00 10.00 C ATOM 741 O ASN A 50 30.874 -30.567 13.383 1.00 10.00 O ATOM 742 CB ASN A 50 30.359 -29.744 16.664 1.00 10.00 C ATOM 743 CG ASN A 50 29.473 -28.905 17.575 1.00 10.00 C ATOM 744 OD1 ASN A 50 29.936 -28.111 18.380 1.00 10.00 O ATOM 745 ND2 ASN A 50 28.171 -29.062 17.486 1.00 10.00 N ATOM 0 H ASN A 50 28.775 -29.511 14.470 1.00 10.00 H new ATOM 0 HA ASN A 50 31.270 -28.219 15.432 1.00 10.00 H new ATOM 0 HB2 ASN A 50 29.885 -30.713 16.508 1.00 10.00 H new ATOM 0 HB3 ASN A 50 31.306 -29.931 17.170 1.00 10.00 H new ATOM 0 HD21 ASN A 50 27.550 -28.522 18.088 1.00 10.00 H new ATOM 0 HD22 ASN A 50 27.782 -29.724 16.815 1.00 10.00 H new ATOM 752 N ALA A 51 32.665 -30.396 14.726 1.00 10.00 N ATOM 753 CA ALA A 51 33.486 -31.341 13.959 1.00 10.00 C ATOM 754 C ALA A 51 32.797 -32.712 13.776 1.00 10.00 C ATOM 755 O ALA A 51 32.844 -33.291 12.690 1.00 10.00 O ATOM 756 CB ALA A 51 34.844 -31.489 14.658 1.00 10.00 C ATOM 0 H ALA A 51 33.135 -30.012 15.546 1.00 10.00 H new ATOM 0 HA ALA A 51 33.626 -30.943 12.954 1.00 10.00 H new ATOM 0 HB1 ALA A 51 35.466 -32.189 14.100 1.00 10.00 H new ATOM 0 HB2 ALA A 51 35.338 -30.519 14.702 1.00 10.00 H new ATOM 0 HB3 ALA A 51 34.693 -31.865 15.670 1.00 10.00 H new ATOM 762 N MET A 52 32.115 -33.209 14.817 1.00 10.00 N ATOM 763 CA MET A 52 31.374 -34.479 14.776 1.00 10.00 C ATOM 764 C MET A 52 30.145 -34.416 13.853 1.00 10.00 C ATOM 765 O MET A 52 29.873 -35.378 13.136 1.00 10.00 O ATOM 766 CB MET A 52 30.950 -34.901 16.193 1.00 10.00 C ATOM 767 CG MET A 52 32.140 -35.155 17.132 1.00 10.00 C ATOM 768 SD MET A 52 33.353 -36.396 16.586 1.00 10.00 S ATOM 769 CE MET A 52 32.359 -37.912 16.684 1.00 10.00 C ATOM 0 H MET A 52 32.061 -32.737 15.720 1.00 10.00 H new ATOM 0 HA MET A 52 32.051 -35.226 14.362 1.00 10.00 H new ATOM 0 HB2 MET A 52 30.317 -34.124 16.622 1.00 10.00 H new ATOM 0 HB3 MET A 52 30.346 -35.806 16.130 1.00 10.00 H new ATOM 0 HG2 MET A 52 32.663 -34.211 17.284 1.00 10.00 H new ATOM 0 HG3 MET A 52 31.750 -35.463 18.102 1.00 10.00 H new ATOM 0 HE1 MET A 52 32.970 -38.767 16.396 1.00 10.00 H new ATOM 0 HE2 MET A 52 32.003 -38.048 17.705 1.00 10.00 H new ATOM 0 HE3 MET A 52 31.506 -37.832 16.010 1.00 10.00 H new ATOM 779 N ASP A 53 29.424 -33.288 13.819 1.00 10.00 N ATOM 780 CA ASP A 53 28.272 -33.105 12.927 1.00 10.00 C ATOM 781 C ASP A 53 28.725 -33.108 11.461 1.00 10.00 C ATOM 782 O ASP A 53 28.169 -33.817 10.622 1.00 10.00 O ATOM 783 CB ASP A 53 27.570 -31.770 13.222 1.00 10.00 C ATOM 784 CG ASP A 53 26.982 -31.678 14.634 1.00 10.00 C ATOM 785 OD1 ASP A 53 26.090 -32.486 14.985 1.00 10.00 O ATOM 786 OD2 ASP A 53 27.408 -30.766 15.381 1.00 10.00 O ATOM 0 H ASP A 53 29.622 -32.479 14.407 1.00 10.00 H new ATOM 0 HA ASP A 53 27.580 -33.929 13.100 1.00 10.00 H new ATOM 0 HB2 ASP A 53 28.282 -30.957 13.082 1.00 10.00 H new ATOM 0 HB3 ASP A 53 26.771 -31.622 12.496 1.00 10.00 H new ATOM 791 N ILE A 54 29.776 -32.336 11.162 1.00 10.00 N ATOM 792 CA ILE A 54 30.373 -32.215 9.830 1.00 10.00 C ATOM 793 C ILE A 54 30.917 -33.571 9.351 1.00 10.00 C ATOM 794 O ILE A 54 30.756 -33.911 8.180 1.00 10.00 O ATOM 795 CB ILE A 54 31.418 -31.077 9.859 1.00 10.00 C ATOM 796 CG1 ILE A 54 30.676 -29.729 10.052 1.00 10.00 C ATOM 797 CG2 ILE A 54 32.265 -31.040 8.577 1.00 10.00 C ATOM 798 CD1 ILE A 54 31.588 -28.549 10.397 1.00 10.00 C ATOM 0 H ILE A 54 30.247 -31.762 11.861 1.00 10.00 H new ATOM 0 HA ILE A 54 29.624 -31.940 9.088 1.00 10.00 H new ATOM 0 HB ILE A 54 32.104 -31.255 10.687 1.00 10.00 H new ATOM 0 HG12 ILE A 54 30.129 -29.495 9.138 1.00 10.00 H new ATOM 0 HG13 ILE A 54 29.937 -29.845 10.845 1.00 10.00 H new ATOM 0 HG21 ILE A 54 32.986 -30.225 8.641 1.00 10.00 H new ATOM 0 HG22 ILE A 54 32.795 -31.986 8.464 1.00 10.00 H new ATOM 0 HG23 ILE A 54 31.615 -30.883 7.716 1.00 10.00 H new ATOM 0 HD11 ILE A 54 30.987 -27.647 10.514 1.00 10.00 H new ATOM 0 HD12 ILE A 54 32.116 -28.757 11.328 1.00 10.00 H new ATOM 0 HD13 ILE A 54 32.311 -28.401 9.595 1.00 10.00 H new ATOM 810 N ALA A 55 31.495 -34.379 10.246 1.00 10.00 N ATOM 811 CA ALA A 55 31.975 -35.726 9.921 1.00 10.00 C ATOM 812 C ALA A 55 30.832 -36.660 9.467 1.00 10.00 C ATOM 813 O ALA A 55 31.012 -37.454 8.541 1.00 10.00 O ATOM 814 CB ALA A 55 32.724 -36.296 11.131 1.00 10.00 C ATOM 0 H ALA A 55 31.644 -34.116 11.220 1.00 10.00 H new ATOM 0 HA ALA A 55 32.658 -35.657 9.075 1.00 10.00 H new ATOM 0 HB1 ALA A 55 33.084 -37.298 10.897 1.00 10.00 H new ATOM 0 HB2 ALA A 55 33.571 -35.653 11.371 1.00 10.00 H new ATOM 0 HB3 ALA A 55 32.050 -36.343 11.987 1.00 10.00 H new ATOM 820 N GLU A 56 29.639 -36.552 10.064 1.00 10.00 N ATOM 821 CA GLU A 56 28.466 -37.333 9.646 1.00 10.00 C ATOM 822 C GLU A 56 27.908 -36.803 8.315 1.00 10.00 C ATOM 823 O GLU A 56 27.635 -37.589 7.409 1.00 10.00 O ATOM 824 CB GLU A 56 27.383 -37.328 10.738 1.00 10.00 C ATOM 825 CG GLU A 56 27.812 -38.152 11.960 1.00 10.00 C ATOM 826 CD GLU A 56 26.687 -38.252 13.011 1.00 10.00 C ATOM 827 OE1 GLU A 56 26.338 -37.226 13.645 1.00 10.00 O ATOM 828 OE2 GLU A 56 26.162 -39.371 13.237 1.00 10.00 O ATOM 0 H GLU A 56 29.459 -35.924 10.847 1.00 10.00 H new ATOM 0 HA GLU A 56 28.782 -38.365 9.495 1.00 10.00 H new ATOM 0 HB2 GLU A 56 27.178 -36.302 11.044 1.00 10.00 H new ATOM 0 HB3 GLU A 56 26.455 -37.732 10.333 1.00 10.00 H new ATOM 0 HG2 GLU A 56 28.099 -39.153 11.640 1.00 10.00 H new ATOM 0 HG3 GLU A 56 28.693 -37.697 12.413 1.00 10.00 H new ATOM 835 N ILE A 57 27.799 -35.479 8.151 1.00 10.00 N ATOM 836 CA ILE A 57 27.338 -34.820 6.912 1.00 10.00 C ATOM 837 C ILE A 57 28.227 -35.202 5.711 1.00 10.00 C ATOM 838 O ILE A 57 27.727 -35.444 4.610 1.00 10.00 O ATOM 839 CB ILE A 57 27.287 -33.287 7.138 1.00 10.00 C ATOM 840 CG1 ILE A 57 26.172 -32.924 8.148 1.00 10.00 C ATOM 841 CG2 ILE A 57 27.067 -32.498 5.831 1.00 10.00 C ATOM 842 CD1 ILE A 57 26.380 -31.569 8.835 1.00 10.00 C ATOM 0 H ILE A 57 28.033 -34.816 8.890 1.00 10.00 H new ATOM 0 HA ILE A 57 26.333 -35.166 6.670 1.00 10.00 H new ATOM 0 HB ILE A 57 28.260 -33.002 7.537 1.00 10.00 H new ATOM 0 HG12 ILE A 57 25.213 -32.915 7.630 1.00 10.00 H new ATOM 0 HG13 ILE A 57 26.116 -33.702 8.909 1.00 10.00 H new ATOM 0 HG21 ILE A 57 27.040 -31.431 6.050 1.00 10.00 H new ATOM 0 HG22 ILE A 57 27.883 -32.706 5.139 1.00 10.00 H new ATOM 0 HG23 ILE A 57 26.122 -32.799 5.379 1.00 10.00 H new ATOM 0 HD11 ILE A 57 25.560 -31.383 9.528 1.00 10.00 H new ATOM 0 HD12 ILE A 57 27.322 -31.580 9.382 1.00 10.00 H new ATOM 0 HD13 ILE A 57 26.406 -30.780 8.083 1.00 10.00 H new