USER MOD reduce.3.24.130724 H: found=0, std=0, add=372, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 374 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 16 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 SER OG : rot 180:sc= 0.0243 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0112) USER MOD Single : A 15 SER OG : rot 147:sc= 0.00522 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 ASN : amide:sc= -0.018 X(o=-0.018,f=0) USER MOD Single : A 56 ASN : amide:sc= -1.18 K(o=-1.2,f=-3.8!) USER MOD Single : A 57 THR OG1 : rot 19:sc= 0.318 USER MOD Single : A 58 ASN : amide:sc= -1.99 K(o=-2,f=-3.3) USER MOD Single : A 59 ASN : amide:sc= -0.853 X(o=-0.85,f=-1.1) USER MOD Single : A 63 HIS : no HD1:sc= -2.63 X(o=-2.6,f=-2.5) USER MOD ----------------------------------------------------------------- ATOM 71 N GLY A 5 6.192 -0.156 10.028 1.00 0.00 N ATOM 72 CA GLY A 5 5.450 0.945 10.713 1.00 0.00 C ATOM 73 C GLY A 5 6.024 2.306 10.300 1.00 0.00 C ATOM 74 O GLY A 5 5.852 3.291 10.993 1.00 0.00 O ATOM 0 HA2 GLY A 5 4.392 0.895 10.456 1.00 0.00 H new ATOM 0 HA3 GLY A 5 5.522 0.824 11.794 1.00 0.00 H new ATOM 78 N SER A 6 6.702 2.371 9.179 1.00 0.00 N ATOM 79 CA SER A 6 7.284 3.667 8.723 1.00 0.00 C ATOM 80 C SER A 6 6.271 4.396 7.838 1.00 0.00 C ATOM 81 O SER A 6 5.166 3.931 7.634 1.00 0.00 O ATOM 82 CB SER A 6 8.559 3.397 7.925 1.00 0.00 C ATOM 83 OG SER A 6 9.333 4.588 7.857 1.00 0.00 O ATOM 0 H SER A 6 6.876 1.579 8.561 1.00 0.00 H new ATOM 0 HA SER A 6 7.521 4.286 9.588 1.00 0.00 H new ATOM 0 HB2 SER A 6 9.136 2.602 8.397 1.00 0.00 H new ATOM 0 HB3 SER A 6 8.308 3.055 6.921 1.00 0.00 H new ATOM 0 HG SER A 6 10.152 4.417 7.347 1.00 0.00 H new ATOM 89 N LYS A 7 6.643 5.534 7.309 1.00 0.00 N ATOM 90 CA LYS A 7 5.711 6.300 6.431 1.00 0.00 C ATOM 91 C LYS A 7 6.216 6.243 4.989 1.00 0.00 C ATOM 92 O LYS A 7 7.305 6.696 4.689 1.00 0.00 O ATOM 93 CB LYS A 7 5.654 7.757 6.895 1.00 0.00 C ATOM 94 CG LYS A 7 4.652 7.889 8.044 1.00 0.00 C ATOM 95 CD LYS A 7 4.362 9.369 8.301 1.00 0.00 C ATOM 96 CE LYS A 7 3.923 9.559 9.755 1.00 0.00 C ATOM 97 NZ LYS A 7 5.122 9.776 10.611 1.00 0.00 N ATOM 0 H LYS A 7 7.556 5.966 7.449 1.00 0.00 H new ATOM 0 HA LYS A 7 4.714 5.864 6.487 1.00 0.00 H new ATOM 0 HB2 LYS A 7 6.641 8.085 7.220 1.00 0.00 H new ATOM 0 HB3 LYS A 7 5.361 8.402 6.067 1.00 0.00 H new ATOM 0 HG2 LYS A 7 3.729 7.364 7.798 1.00 0.00 H new ATOM 0 HG3 LYS A 7 5.052 7.424 8.945 1.00 0.00 H new ATOM 0 HD2 LYS A 7 5.252 9.965 8.098 1.00 0.00 H new ATOM 0 HD3 LYS A 7 3.582 9.720 7.626 1.00 0.00 H new ATOM 0 HE2 LYS A 7 3.248 10.411 9.834 1.00 0.00 H new ATOM 0 HE3 LYS A 7 3.372 8.683 10.097 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 4.824 9.905 11.599 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 5.751 8.950 10.544 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 5.630 10.625 10.289 1.00 0.00 H new ATOM 111 N VAL A 8 5.435 5.687 4.096 1.00 0.00 N ATOM 112 CA VAL A 8 5.872 5.598 2.671 1.00 0.00 C ATOM 113 C VAL A 8 4.846 6.281 1.767 1.00 0.00 C ATOM 114 O VAL A 8 3.679 5.936 1.764 1.00 0.00 O ATOM 115 CB VAL A 8 6.023 4.127 2.263 1.00 0.00 C ATOM 116 CG1 VAL A 8 7.091 3.465 3.137 1.00 0.00 C ATOM 117 CG2 VAL A 8 4.689 3.390 2.444 1.00 0.00 C ATOM 0 H VAL A 8 4.515 5.292 4.293 1.00 0.00 H new ATOM 0 HA VAL A 8 6.833 6.101 2.563 1.00 0.00 H new ATOM 0 HB VAL A 8 6.319 4.076 1.215 1.00 0.00 H new ATOM 0 HG11 VAL A 8 7.200 2.419 2.849 1.00 0.00 H new ATOM 0 HG12 VAL A 8 8.042 3.980 3.002 1.00 0.00 H new ATOM 0 HG13 VAL A 8 6.792 3.524 4.184 1.00 0.00 H new ATOM 0 HG21 VAL A 8 4.807 2.347 2.152 1.00 0.00 H new ATOM 0 HG22 VAL A 8 4.384 3.442 3.489 1.00 0.00 H new ATOM 0 HG23 VAL A 8 3.927 3.858 1.820 1.00 0.00 H new ATOM 127 N LYS A 9 5.280 7.241 0.991 1.00 0.00 N ATOM 128 CA LYS A 9 4.345 7.946 0.073 1.00 0.00 C ATOM 129 C LYS A 9 4.125 7.076 -1.163 1.00 0.00 C ATOM 130 O LYS A 9 5.040 6.822 -1.921 1.00 0.00 O ATOM 131 CB LYS A 9 4.950 9.289 -0.345 1.00 0.00 C ATOM 132 CG LYS A 9 3.937 10.066 -1.190 1.00 0.00 C ATOM 133 CD LYS A 9 4.614 11.296 -1.805 1.00 0.00 C ATOM 134 CE LYS A 9 5.041 10.989 -3.244 1.00 0.00 C ATOM 135 NZ LYS A 9 4.748 12.166 -4.109 1.00 0.00 N ATOM 0 H LYS A 9 6.246 7.566 0.956 1.00 0.00 H new ATOM 0 HA LYS A 9 3.395 8.126 0.576 1.00 0.00 H new ATOM 0 HB2 LYS A 9 5.223 9.867 0.538 1.00 0.00 H new ATOM 0 HB3 LYS A 9 5.865 9.126 -0.914 1.00 0.00 H new ATOM 0 HG2 LYS A 9 3.539 9.426 -1.977 1.00 0.00 H new ATOM 0 HG3 LYS A 9 3.093 10.374 -0.572 1.00 0.00 H new ATOM 0 HD2 LYS A 9 3.929 12.144 -1.792 1.00 0.00 H new ATOM 0 HD3 LYS A 9 5.483 11.579 -1.211 1.00 0.00 H new ATOM 0 HE2 LYS A 9 6.105 10.755 -3.277 1.00 0.00 H new ATOM 0 HE3 LYS A 9 4.510 10.111 -3.613 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 5.037 11.959 -5.086 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 3.728 12.369 -4.085 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 5.274 12.993 -3.760 1.00 0.00 H new ATOM 149 N ILE A 10 2.920 6.610 -1.363 1.00 0.00 N ATOM 150 CA ILE A 10 2.629 5.747 -2.544 1.00 0.00 C ATOM 151 C ILE A 10 2.901 6.529 -3.832 1.00 0.00 C ATOM 152 O ILE A 10 2.472 7.658 -3.981 1.00 0.00 O ATOM 153 CB ILE A 10 1.158 5.312 -2.511 1.00 0.00 C ATOM 154 CG1 ILE A 10 0.785 4.730 -1.129 1.00 0.00 C ATOM 155 CG2 ILE A 10 0.919 4.256 -3.592 1.00 0.00 C ATOM 156 CD1 ILE A 10 1.800 3.667 -0.680 1.00 0.00 C ATOM 0 H ILE A 10 2.121 6.792 -0.755 1.00 0.00 H new ATOM 0 HA ILE A 10 3.270 4.866 -2.514 1.00 0.00 H new ATOM 0 HB ILE A 10 0.532 6.185 -2.696 1.00 0.00 H new ATOM 0 HG12 ILE A 10 0.745 5.533 -0.392 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -0.211 4.289 -1.174 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.125 3.944 -3.572 1.00 0.00 H new ATOM 0 HG22 ILE A 10 1.153 4.677 -4.570 1.00 0.00 H new ATOM 0 HG23 ILE A 10 1.559 3.393 -3.406 1.00 0.00 H new ATOM 0 HD11 ILE A 10 1.510 3.276 0.296 1.00 0.00 H new ATOM 0 HD12 ILE A 10 1.820 2.854 -1.405 1.00 0.00 H new ATOM 0 HD13 ILE A 10 2.791 4.116 -0.611 1.00 0.00 H new ATOM 168 N LEU A 11 3.611 5.937 -4.761 1.00 0.00 N ATOM 169 CA LEU A 11 3.912 6.647 -6.040 1.00 0.00 C ATOM 170 C LEU A 11 3.211 5.955 -7.221 1.00 0.00 C ATOM 171 O LEU A 11 3.359 6.372 -8.355 1.00 0.00 O ATOM 172 CB LEU A 11 5.429 6.649 -6.289 1.00 0.00 C ATOM 173 CG LEU A 11 6.068 7.942 -5.756 1.00 0.00 C ATOM 174 CD1 LEU A 11 5.446 9.165 -6.442 1.00 0.00 C ATOM 175 CD2 LEU A 11 5.851 8.037 -4.246 1.00 0.00 C ATOM 0 H LEU A 11 3.994 4.994 -4.688 1.00 0.00 H new ATOM 0 HA LEU A 11 3.547 7.671 -5.959 1.00 0.00 H new ATOM 0 HB2 LEU A 11 5.883 5.786 -5.802 1.00 0.00 H new ATOM 0 HB3 LEU A 11 5.627 6.553 -7.357 1.00 0.00 H new ATOM 0 HG LEU A 11 7.136 7.921 -5.971 1.00 0.00 H new ATOM 0 HD11 LEU A 11 5.908 10.073 -6.055 1.00 0.00 H new ATOM 0 HD12 LEU A 11 5.613 9.103 -7.517 1.00 0.00 H new ATOM 0 HD13 LEU A 11 4.375 9.189 -6.242 1.00 0.00 H new ATOM 0 HD21 LEU A 11 6.305 8.954 -3.870 1.00 0.00 H new ATOM 0 HD22 LEU A 11 4.782 8.047 -4.032 1.00 0.00 H new ATOM 0 HD23 LEU A 11 6.311 7.178 -3.758 1.00 0.00 H new ATOM 187 N ARG A 12 2.454 4.909 -6.976 1.00 0.00 N ATOM 188 CA ARG A 12 1.757 4.208 -8.097 1.00 0.00 C ATOM 189 C ARG A 12 0.775 5.172 -8.767 1.00 0.00 C ATOM 190 O ARG A 12 -0.138 5.673 -8.140 1.00 0.00 O ATOM 191 CB ARG A 12 0.996 3.003 -7.546 1.00 0.00 C ATOM 192 CG ARG A 12 0.980 1.885 -8.590 1.00 0.00 C ATOM 193 CD ARG A 12 0.008 2.251 -9.713 1.00 0.00 C ATOM 194 NE ARG A 12 -0.027 1.151 -10.718 1.00 0.00 N ATOM 195 CZ ARG A 12 -0.513 1.369 -11.909 1.00 0.00 C ATOM 196 NH1 ARG A 12 -0.038 2.339 -12.641 1.00 0.00 N ATOM 197 NH2 ARG A 12 -1.477 0.617 -12.367 1.00 0.00 N ATOM 0 H ARG A 12 2.291 4.514 -6.050 1.00 0.00 H new ATOM 0 HA ARG A 12 2.490 3.870 -8.830 1.00 0.00 H new ATOM 0 HB2 ARG A 12 1.468 2.651 -6.629 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -0.024 3.290 -7.290 1.00 0.00 H new ATOM 0 HG2 ARG A 12 1.981 1.736 -8.995 1.00 0.00 H new ATOM 0 HG3 ARG A 12 0.681 0.945 -8.127 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -0.989 2.418 -9.305 1.00 0.00 H new ATOM 0 HD3 ARG A 12 0.318 3.182 -10.188 1.00 0.00 H new ATOM 0 HE ARG A 12 0.329 0.227 -10.474 1.00 0.00 H new ATOM 0 HH11 ARG A 12 0.714 2.928 -12.282 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -0.419 2.509 -13.572 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -1.849 -0.140 -11.794 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -1.858 0.787 -13.298 1.00 0.00 H new ATOM 211 N LYS A 13 0.958 5.436 -10.037 1.00 0.00 N ATOM 212 CA LYS A 13 0.044 6.373 -10.762 1.00 0.00 C ATOM 213 C LYS A 13 -1.409 5.899 -10.635 1.00 0.00 C ATOM 214 O LYS A 13 -2.188 6.460 -9.889 1.00 0.00 O ATOM 215 CB LYS A 13 0.435 6.425 -12.240 1.00 0.00 C ATOM 216 CG LYS A 13 1.709 7.257 -12.402 1.00 0.00 C ATOM 217 CD LYS A 13 2.933 6.354 -12.236 1.00 0.00 C ATOM 218 CE LYS A 13 4.138 6.993 -12.929 1.00 0.00 C ATOM 219 NZ LYS A 13 4.575 8.192 -12.159 1.00 0.00 N ATOM 0 H LYS A 13 1.706 5.040 -10.606 1.00 0.00 H new ATOM 0 HA LYS A 13 0.133 7.366 -10.322 1.00 0.00 H new ATOM 0 HB2 LYS A 13 0.596 5.416 -12.620 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -0.374 6.861 -12.826 1.00 0.00 H new ATOM 0 HG2 LYS A 13 1.724 7.731 -13.383 1.00 0.00 H new ATOM 0 HG3 LYS A 13 1.731 8.056 -11.661 1.00 0.00 H new ATOM 0 HD2 LYS A 13 3.146 6.204 -11.178 1.00 0.00 H new ATOM 0 HD3 LYS A 13 2.734 5.371 -12.663 1.00 0.00 H new ATOM 0 HE2 LYS A 13 4.955 6.274 -12.998 1.00 0.00 H new ATOM 0 HE3 LYS A 13 3.876 7.277 -13.948 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 5.444 8.578 -12.581 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 3.827 8.914 -12.187 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 4.759 7.922 -11.172 1.00 0.00 H new ATOM 233 N GLU A 14 -1.775 4.872 -11.361 1.00 0.00 N ATOM 234 CA GLU A 14 -3.174 4.358 -11.287 1.00 0.00 C ATOM 235 C GLU A 14 -3.398 3.697 -9.925 1.00 0.00 C ATOM 236 O GLU A 14 -3.175 2.513 -9.758 1.00 0.00 O ATOM 237 CB GLU A 14 -3.399 3.329 -12.396 1.00 0.00 C ATOM 238 CG GLU A 14 -3.819 4.046 -13.681 1.00 0.00 C ATOM 239 CD GLU A 14 -4.503 3.052 -14.621 1.00 0.00 C ATOM 240 OE1 GLU A 14 -4.057 1.917 -14.676 1.00 0.00 O ATOM 241 OE2 GLU A 14 -5.459 3.442 -15.271 1.00 0.00 O ATOM 0 H GLU A 14 -1.163 4.368 -12.002 1.00 0.00 H new ATOM 0 HA GLU A 14 -3.874 5.184 -11.412 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -2.486 2.758 -12.567 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -4.168 2.618 -12.096 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -4.497 4.867 -13.447 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -2.947 4.482 -14.168 1.00 0.00 H new ATOM 248 N SER A 15 -3.833 4.457 -8.952 1.00 0.00 N ATOM 249 CA SER A 15 -4.070 3.880 -7.596 1.00 0.00 C ATOM 250 C SER A 15 -5.045 4.766 -6.818 1.00 0.00 C ATOM 251 O SER A 15 -4.992 5.979 -6.890 1.00 0.00 O ATOM 252 CB SER A 15 -2.743 3.796 -6.842 1.00 0.00 C ATOM 253 OG SER A 15 -2.732 2.623 -6.039 1.00 0.00 O ATOM 0 H SER A 15 -4.034 5.453 -9.039 1.00 0.00 H new ATOM 0 HA SER A 15 -4.497 2.882 -7.698 1.00 0.00 H new ATOM 0 HB2 SER A 15 -1.912 3.776 -7.547 1.00 0.00 H new ATOM 0 HB3 SER A 15 -2.610 4.679 -6.217 1.00 0.00 H new ATOM 0 HG SER A 15 -1.819 2.272 -5.986 1.00 0.00 H new ATOM 259 N TYR A 16 -5.930 4.159 -6.069 1.00 0.00 N ATOM 260 CA TYR A 16 -6.917 4.945 -5.271 1.00 0.00 C ATOM 261 C TYR A 16 -6.198 5.736 -4.165 1.00 0.00 C ATOM 262 O TYR A 16 -6.781 6.613 -3.555 1.00 0.00 O ATOM 263 CB TYR A 16 -7.933 3.973 -4.646 1.00 0.00 C ATOM 264 CG TYR A 16 -8.958 4.725 -3.818 1.00 0.00 C ATOM 265 CD1 TYR A 16 -9.583 5.871 -4.329 1.00 0.00 C ATOM 266 CD2 TYR A 16 -9.282 4.268 -2.535 1.00 0.00 C ATOM 267 CE1 TYR A 16 -10.529 6.557 -3.555 1.00 0.00 C ATOM 268 CE2 TYR A 16 -10.228 4.953 -1.763 1.00 0.00 C ATOM 269 CZ TYR A 16 -10.851 6.098 -2.273 1.00 0.00 C ATOM 270 OH TYR A 16 -11.782 6.773 -1.512 1.00 0.00 O ATOM 0 H TYR A 16 -6.011 3.146 -5.976 1.00 0.00 H new ATOM 0 HA TYR A 16 -7.432 5.653 -5.920 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -8.436 3.410 -5.432 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -7.412 3.249 -4.019 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -9.336 6.225 -5.319 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -8.801 3.385 -2.140 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -11.010 7.440 -3.948 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -10.477 4.598 -0.774 1.00 0.00 H new ATOM 0 HH TYR A 16 -11.889 6.321 -0.649 1.00 0.00 H new ATOM 280 N TRP A 17 -4.946 5.438 -3.894 1.00 0.00 N ATOM 281 CA TRP A 17 -4.217 6.179 -2.822 1.00 0.00 C ATOM 282 C TRP A 17 -2.922 6.783 -3.378 1.00 0.00 C ATOM 283 O TRP A 17 -1.969 7.008 -2.655 1.00 0.00 O ATOM 284 CB TRP A 17 -3.902 5.214 -1.674 1.00 0.00 C ATOM 285 CG TRP A 17 -5.180 4.606 -1.172 1.00 0.00 C ATOM 286 CD1 TRP A 17 -6.334 5.284 -0.959 1.00 0.00 C ATOM 287 CD2 TRP A 17 -5.455 3.216 -0.821 1.00 0.00 C ATOM 288 NE1 TRP A 17 -7.297 4.401 -0.511 1.00 0.00 N ATOM 289 CE2 TRP A 17 -6.805 3.116 -0.404 1.00 0.00 C ATOM 290 CE3 TRP A 17 -4.675 2.045 -0.823 1.00 0.00 C ATOM 291 CZ2 TRP A 17 -7.361 1.899 -0.005 1.00 0.00 C ATOM 292 CZ3 TRP A 17 -5.233 0.819 -0.421 1.00 0.00 C ATOM 293 CH2 TRP A 17 -6.572 0.746 -0.013 1.00 0.00 C ATOM 0 H TRP A 17 -4.404 4.716 -4.369 1.00 0.00 H new ATOM 0 HA TRP A 17 -4.842 6.993 -2.454 1.00 0.00 H new ATOM 0 HB2 TRP A 17 -3.224 4.432 -2.016 1.00 0.00 H new ATOM 0 HB3 TRP A 17 -3.396 5.744 -0.867 1.00 0.00 H new ATOM 0 HD1 TRP A 17 -6.477 6.343 -1.114 1.00 0.00 H new ATOM 0 HE1 TRP A 17 -8.256 4.667 -0.286 1.00 0.00 H new ATOM 0 HE3 TRP A 17 -3.642 2.088 -1.135 1.00 0.00 H new ATOM 0 HZ2 TRP A 17 -8.394 1.849 0.308 1.00 0.00 H new ATOM 0 HZ3 TRP A 17 -4.625 -0.074 -0.427 1.00 0.00 H new ATOM 0 HH2 TRP A 17 -6.993 -0.200 0.295 1.00 0.00 H new ATOM 304 N TYR A 18 -2.888 7.060 -4.659 1.00 0.00 N ATOM 305 CA TYR A 18 -1.670 7.664 -5.275 1.00 0.00 C ATOM 306 C TYR A 18 -1.495 9.095 -4.747 1.00 0.00 C ATOM 307 O TYR A 18 -2.445 9.847 -4.642 1.00 0.00 O ATOM 308 CB TYR A 18 -1.846 7.683 -6.805 1.00 0.00 C ATOM 309 CG TYR A 18 -0.695 8.406 -7.479 1.00 0.00 C ATOM 310 CD1 TYR A 18 0.631 8.100 -7.141 1.00 0.00 C ATOM 311 CD2 TYR A 18 -0.960 9.384 -8.444 1.00 0.00 C ATOM 312 CE1 TYR A 18 1.686 8.773 -7.771 1.00 0.00 C ATOM 313 CE2 TYR A 18 0.094 10.056 -9.072 1.00 0.00 C ATOM 314 CZ TYR A 18 1.417 9.751 -8.735 1.00 0.00 C ATOM 315 OH TYR A 18 2.458 10.414 -9.354 1.00 0.00 O ATOM 0 H TYR A 18 -3.658 6.892 -5.307 1.00 0.00 H new ATOM 0 HA TYR A 18 -0.786 7.080 -5.019 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -1.907 6.661 -7.180 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -2.786 8.172 -7.060 1.00 0.00 H new ATOM 0 HD1 TYR A 18 0.839 7.346 -6.396 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -1.981 9.621 -8.705 1.00 0.00 H new ATOM 0 HE1 TYR A 18 2.708 8.537 -7.512 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -0.114 10.810 -9.817 1.00 0.00 H new ATOM 0 HH TYR A 18 2.098 11.060 -9.997 1.00 0.00 H new ATOM 325 N GLY A 19 -0.283 9.473 -4.424 1.00 0.00 N ATOM 326 CA GLY A 19 -0.033 10.854 -3.914 1.00 0.00 C ATOM 327 C GLY A 19 -0.217 10.914 -2.390 1.00 0.00 C ATOM 328 O GLY A 19 0.123 11.902 -1.766 1.00 0.00 O ATOM 0 H GLY A 19 0.546 8.882 -4.492 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.978 11.166 -4.175 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -0.716 11.554 -4.395 1.00 0.00 H new ATOM 332 N ASP A 20 -0.750 9.878 -1.783 1.00 0.00 N ATOM 333 CA ASP A 20 -0.949 9.899 -0.305 1.00 0.00 C ATOM 334 C ASP A 20 0.162 9.093 0.371 1.00 0.00 C ATOM 335 O ASP A 20 1.129 8.708 -0.257 1.00 0.00 O ATOM 336 CB ASP A 20 -2.313 9.277 0.024 1.00 0.00 C ATOM 337 CG ASP A 20 -3.311 10.381 0.387 1.00 0.00 C ATOM 338 OD1 ASP A 20 -3.287 11.411 -0.265 1.00 0.00 O ATOM 339 OD2 ASP A 20 -4.082 10.174 1.310 1.00 0.00 O ATOM 0 H ASP A 20 -1.054 9.023 -2.249 1.00 0.00 H new ATOM 0 HA ASP A 20 -0.917 10.926 0.058 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -2.680 8.709 -0.831 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -2.213 8.577 0.853 1.00 0.00 H new ATOM 344 N VAL A 21 0.025 8.833 1.646 1.00 0.00 N ATOM 345 CA VAL A 21 1.061 8.046 2.376 1.00 0.00 C ATOM 346 C VAL A 21 0.374 6.891 3.109 1.00 0.00 C ATOM 347 O VAL A 21 -0.829 6.898 3.300 1.00 0.00 O ATOM 348 CB VAL A 21 1.784 8.952 3.381 1.00 0.00 C ATOM 349 CG1 VAL A 21 2.867 8.157 4.115 1.00 0.00 C ATOM 350 CG2 VAL A 21 2.437 10.115 2.633 1.00 0.00 C ATOM 0 H VAL A 21 -0.766 9.135 2.215 1.00 0.00 H new ATOM 0 HA VAL A 21 1.794 7.650 1.673 1.00 0.00 H new ATOM 0 HB VAL A 21 1.062 9.332 4.104 1.00 0.00 H new ATOM 0 HG11 VAL A 21 3.376 8.807 4.827 1.00 0.00 H new ATOM 0 HG12 VAL A 21 2.409 7.324 4.648 1.00 0.00 H new ATOM 0 HG13 VAL A 21 3.589 7.773 3.394 1.00 0.00 H new ATOM 0 HG21 VAL A 21 2.952 10.761 3.344 1.00 0.00 H new ATOM 0 HG22 VAL A 21 3.154 9.726 1.911 1.00 0.00 H new ATOM 0 HG23 VAL A 21 1.671 10.688 2.111 1.00 0.00 H new ATOM 360 N GLY A 22 1.125 5.899 3.514 1.00 0.00 N ATOM 361 CA GLY A 22 0.515 4.739 4.227 1.00 0.00 C ATOM 362 C GLY A 22 1.487 4.203 5.280 1.00 0.00 C ATOM 363 O GLY A 22 2.685 4.388 5.182 1.00 0.00 O ATOM 0 H GLY A 22 2.135 5.843 3.381 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -0.418 5.043 4.702 1.00 0.00 H new ATOM 0 HA3 GLY A 22 0.268 3.952 3.514 1.00 0.00 H new ATOM 367 N THR A 23 0.976 3.534 6.285 1.00 0.00 N ATOM 368 CA THR A 23 1.862 2.975 7.349 1.00 0.00 C ATOM 369 C THR A 23 2.295 1.561 6.953 1.00 0.00 C ATOM 370 O THR A 23 1.492 0.653 6.898 1.00 0.00 O ATOM 371 CB THR A 23 1.103 2.927 8.679 1.00 0.00 C ATOM 372 OG1 THR A 23 0.603 4.222 8.982 1.00 0.00 O ATOM 373 CG2 THR A 23 2.052 2.472 9.790 1.00 0.00 C ATOM 0 H THR A 23 -0.019 3.352 6.413 1.00 0.00 H new ATOM 0 HA THR A 23 2.742 3.609 7.462 1.00 0.00 H new ATOM 0 HB THR A 23 0.273 2.225 8.602 1.00 0.00 H new ATOM 0 HG1 THR A 23 0.115 4.194 9.832 1.00 0.00 H new ATOM 0 HG21 THR A 23 1.513 2.437 10.737 1.00 0.00 H new ATOM 0 HG22 THR A 23 2.438 1.480 9.555 1.00 0.00 H new ATOM 0 HG23 THR A 23 2.882 3.174 9.870 1.00 0.00 H new ATOM 381 N VAL A 24 3.563 1.373 6.675 1.00 0.00 N ATOM 382 CA VAL A 24 4.076 0.022 6.265 1.00 0.00 C ATOM 383 C VAL A 24 3.561 -1.072 7.214 1.00 0.00 C ATOM 384 O VAL A 24 3.731 -0.993 8.415 1.00 0.00 O ATOM 385 CB VAL A 24 5.607 0.035 6.290 1.00 0.00 C ATOM 386 CG1 VAL A 24 6.141 -1.277 5.713 1.00 0.00 C ATOM 387 CG2 VAL A 24 6.121 1.205 5.447 1.00 0.00 C ATOM 0 H VAL A 24 4.273 2.104 6.714 1.00 0.00 H new ATOM 0 HA VAL A 24 3.717 -0.196 5.259 1.00 0.00 H new ATOM 0 HB VAL A 24 5.950 0.146 7.319 1.00 0.00 H new ATOM 0 HG11 VAL A 24 7.231 -1.266 5.732 1.00 0.00 H new ATOM 0 HG12 VAL A 24 5.776 -2.112 6.311 1.00 0.00 H new ATOM 0 HG13 VAL A 24 5.797 -1.389 4.685 1.00 0.00 H new ATOM 0 HG21 VAL A 24 7.211 1.215 5.464 1.00 0.00 H new ATOM 0 HG22 VAL A 24 5.775 1.092 4.419 1.00 0.00 H new ATOM 0 HG23 VAL A 24 5.743 2.142 5.856 1.00 0.00 H new ATOM 397 N ALA A 25 2.928 -2.084 6.674 1.00 0.00 N ATOM 398 CA ALA A 25 2.394 -3.183 7.530 1.00 0.00 C ATOM 399 C ALA A 25 3.374 -4.358 7.528 1.00 0.00 C ATOM 400 O ALA A 25 3.692 -4.911 8.564 1.00 0.00 O ATOM 401 CB ALA A 25 1.044 -3.646 6.979 1.00 0.00 C ATOM 0 H ALA A 25 2.759 -2.195 5.674 1.00 0.00 H new ATOM 0 HA ALA A 25 2.268 -2.819 8.550 1.00 0.00 H new ATOM 0 HB1 ALA A 25 0.652 -4.449 7.603 1.00 0.00 H new ATOM 0 HB2 ALA A 25 0.344 -2.810 6.981 1.00 0.00 H new ATOM 0 HB3 ALA A 25 1.172 -4.009 5.959 1.00 0.00 H new ATOM 407 N SER A 26 3.852 -4.743 6.372 1.00 0.00 N ATOM 408 CA SER A 26 4.810 -5.884 6.294 1.00 0.00 C ATOM 409 C SER A 26 5.272 -6.069 4.848 1.00 0.00 C ATOM 410 O SER A 26 4.742 -5.463 3.935 1.00 0.00 O ATOM 411 CB SER A 26 4.117 -7.162 6.775 1.00 0.00 C ATOM 412 OG SER A 26 5.055 -7.969 7.472 1.00 0.00 O ATOM 0 H SER A 26 3.618 -4.314 5.477 1.00 0.00 H new ATOM 0 HA SER A 26 5.674 -5.676 6.925 1.00 0.00 H new ATOM 0 HB2 SER A 26 3.279 -6.912 7.426 1.00 0.00 H new ATOM 0 HB3 SER A 26 3.708 -7.710 5.926 1.00 0.00 H new ATOM 0 HG SER A 26 4.615 -8.787 7.783 1.00 0.00 H new ATOM 418 N ILE A 27 6.255 -6.905 4.636 1.00 0.00 N ATOM 419 CA ILE A 27 6.761 -7.143 3.252 1.00 0.00 C ATOM 420 C ILE A 27 6.400 -8.582 2.850 1.00 0.00 C ATOM 421 O ILE A 27 6.090 -9.409 3.687 1.00 0.00 O ATOM 422 CB ILE A 27 8.293 -6.920 3.218 1.00 0.00 C ATOM 423 CG1 ILE A 27 8.588 -5.415 3.241 1.00 0.00 C ATOM 424 CG2 ILE A 27 8.912 -7.511 1.941 1.00 0.00 C ATOM 425 CD1 ILE A 27 8.113 -4.809 4.560 1.00 0.00 C ATOM 0 H ILE A 27 6.731 -7.435 5.366 1.00 0.00 H new ATOM 0 HA ILE A 27 6.305 -6.449 2.546 1.00 0.00 H new ATOM 0 HB ILE A 27 8.725 -7.416 4.087 1.00 0.00 H new ATOM 0 HG12 ILE A 27 9.657 -5.244 3.117 1.00 0.00 H new ATOM 0 HG13 ILE A 27 8.088 -4.925 2.405 1.00 0.00 H new ATOM 0 HG21 ILE A 27 9.988 -7.339 1.945 1.00 0.00 H new ATOM 0 HG22 ILE A 27 8.716 -8.583 1.904 1.00 0.00 H new ATOM 0 HG23 ILE A 27 8.471 -7.031 1.067 1.00 0.00 H new ATOM 0 HD11 ILE A 27 8.327 -3.740 4.567 1.00 0.00 H new ATOM 0 HD12 ILE A 27 7.040 -4.965 4.666 1.00 0.00 H new ATOM 0 HD13 ILE A 27 8.633 -5.289 5.389 1.00 0.00 H new ATOM 527 N TYR A 34 4.853 -6.653 -6.401 1.00 0.00 N ATOM 528 CA TYR A 34 4.327 -5.762 -5.320 1.00 0.00 C ATOM 529 C TYR A 34 4.171 -6.569 -4.009 1.00 0.00 C ATOM 530 O TYR A 34 3.064 -6.827 -3.580 1.00 0.00 O ATOM 531 CB TYR A 34 2.962 -5.201 -5.749 1.00 0.00 C ATOM 532 CG TYR A 34 3.050 -4.586 -7.134 1.00 0.00 C ATOM 533 CD1 TYR A 34 4.115 -3.740 -7.472 1.00 0.00 C ATOM 534 CD2 TYR A 34 2.053 -4.861 -8.076 1.00 0.00 C ATOM 535 CE1 TYR A 34 4.181 -3.173 -8.751 1.00 0.00 C ATOM 536 CE2 TYR A 34 2.120 -4.295 -9.356 1.00 0.00 C ATOM 537 CZ TYR A 34 3.184 -3.451 -9.692 1.00 0.00 C ATOM 538 OH TYR A 34 3.250 -2.892 -10.953 1.00 0.00 O ATOM 0 HA TYR A 34 5.023 -4.941 -5.151 1.00 0.00 H new ATOM 0 HB2 TYR A 34 2.218 -5.997 -5.745 1.00 0.00 H new ATOM 0 HB3 TYR A 34 2.629 -4.450 -5.032 1.00 0.00 H new ATOM 0 HD1 TYR A 34 4.885 -3.525 -6.746 1.00 0.00 H new ATOM 0 HD2 TYR A 34 1.230 -5.511 -7.816 1.00 0.00 H new ATOM 0 HE1 TYR A 34 5.002 -2.521 -9.011 1.00 0.00 H new ATOM 0 HE2 TYR A 34 1.351 -4.510 -10.083 1.00 0.00 H new ATOM 0 HH TYR A 34 2.481 -3.188 -11.483 1.00 0.00 H new ATOM 548 N PRO A 35 5.283 -6.962 -3.405 1.00 0.00 N ATOM 549 CA PRO A 35 5.260 -7.749 -2.155 1.00 0.00 C ATOM 550 C PRO A 35 5.082 -6.854 -0.916 1.00 0.00 C ATOM 551 O PRO A 35 4.760 -7.338 0.154 1.00 0.00 O ATOM 552 CB PRO A 35 6.641 -8.407 -2.124 1.00 0.00 C ATOM 553 CG PRO A 35 7.567 -7.531 -3.001 1.00 0.00 C ATOM 554 CD PRO A 35 6.653 -6.681 -3.902 1.00 0.00 C ATOM 0 HA PRO A 35 4.431 -8.456 -2.134 1.00 0.00 H new ATOM 0 HB2 PRO A 35 7.018 -8.468 -1.103 1.00 0.00 H new ATOM 0 HB3 PRO A 35 6.594 -9.426 -2.508 1.00 0.00 H new ATOM 0 HG2 PRO A 35 8.198 -6.895 -2.381 1.00 0.00 H new ATOM 0 HG3 PRO A 35 8.232 -8.152 -3.601 1.00 0.00 H new ATOM 0 HD2 PRO A 35 6.894 -5.621 -3.826 1.00 0.00 H new ATOM 0 HD3 PRO A 35 6.760 -6.958 -4.951 1.00 0.00 H new ATOM 562 N VAL A 36 5.313 -5.568 -1.037 1.00 0.00 N ATOM 563 CA VAL A 36 5.182 -4.668 0.155 1.00 0.00 C ATOM 564 C VAL A 36 3.737 -4.194 0.317 1.00 0.00 C ATOM 565 O VAL A 36 3.235 -3.437 -0.490 1.00 0.00 O ATOM 566 CB VAL A 36 6.079 -3.443 -0.027 1.00 0.00 C ATOM 567 CG1 VAL A 36 6.124 -2.652 1.282 1.00 0.00 C ATOM 568 CG2 VAL A 36 7.497 -3.886 -0.400 1.00 0.00 C ATOM 0 H VAL A 36 5.585 -5.104 -1.904 1.00 0.00 H new ATOM 0 HA VAL A 36 5.479 -5.228 1.041 1.00 0.00 H new ATOM 0 HB VAL A 36 5.677 -2.818 -0.824 1.00 0.00 H new ATOM 0 HG11 VAL A 36 6.763 -1.778 1.157 1.00 0.00 H new ATOM 0 HG12 VAL A 36 5.117 -2.331 1.548 1.00 0.00 H new ATOM 0 HG13 VAL A 36 6.525 -3.283 2.075 1.00 0.00 H new ATOM 0 HG21 VAL A 36 8.131 -3.008 -0.528 1.00 0.00 H new ATOM 0 HG22 VAL A 36 7.903 -4.514 0.393 1.00 0.00 H new ATOM 0 HG23 VAL A 36 7.468 -4.452 -1.331 1.00 0.00 H new ATOM 578 N ILE A 37 3.071 -4.613 1.365 1.00 0.00 N ATOM 579 CA ILE A 37 1.665 -4.161 1.578 1.00 0.00 C ATOM 580 C ILE A 37 1.666 -2.961 2.545 1.00 0.00 C ATOM 581 O ILE A 37 2.071 -3.065 3.690 1.00 0.00 O ATOM 582 CB ILE A 37 0.801 -5.353 2.086 1.00 0.00 C ATOM 583 CG1 ILE A 37 -0.597 -5.248 1.475 1.00 0.00 C ATOM 584 CG2 ILE A 37 0.671 -5.388 3.620 1.00 0.00 C ATOM 585 CD1 ILE A 37 -0.593 -5.876 0.079 1.00 0.00 C ATOM 0 H ILE A 37 3.439 -5.244 2.077 1.00 0.00 H new ATOM 0 HA ILE A 37 1.217 -3.827 0.642 1.00 0.00 H new ATOM 0 HB ILE A 37 1.303 -6.271 1.780 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -1.322 -5.755 2.111 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -0.901 -4.203 1.414 1.00 0.00 H new ATOM 0 HG21 ILE A 37 0.058 -6.240 3.914 1.00 0.00 H new ATOM 0 HG22 ILE A 37 1.661 -5.482 4.067 1.00 0.00 H new ATOM 0 HG23 ILE A 37 0.202 -4.467 3.967 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -1.589 -5.801 -0.356 1.00 0.00 H new ATOM 0 HD12 ILE A 37 0.120 -5.349 -0.555 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -0.307 -6.925 0.153 1.00 0.00 H new ATOM 597 N VAL A 38 1.230 -1.822 2.077 1.00 0.00 N ATOM 598 CA VAL A 38 1.207 -0.608 2.940 1.00 0.00 C ATOM 599 C VAL A 38 -0.152 -0.516 3.640 1.00 0.00 C ATOM 600 O VAL A 38 -1.098 -1.175 3.260 1.00 0.00 O ATOM 601 CB VAL A 38 1.436 0.630 2.069 1.00 0.00 C ATOM 602 CG1 VAL A 38 1.544 1.870 2.955 1.00 0.00 C ATOM 603 CG2 VAL A 38 2.733 0.461 1.275 1.00 0.00 C ATOM 0 H VAL A 38 0.887 -1.681 1.127 1.00 0.00 H new ATOM 0 HA VAL A 38 1.993 -0.667 3.692 1.00 0.00 H new ATOM 0 HB VAL A 38 0.598 0.747 1.382 1.00 0.00 H new ATOM 0 HG11 VAL A 38 1.707 2.749 2.332 1.00 0.00 H new ATOM 0 HG12 VAL A 38 0.622 1.993 3.522 1.00 0.00 H new ATOM 0 HG13 VAL A 38 2.381 1.753 3.644 1.00 0.00 H new ATOM 0 HG21 VAL A 38 2.897 1.342 0.654 1.00 0.00 H new ATOM 0 HG22 VAL A 38 3.569 0.342 1.964 1.00 0.00 H new ATOM 0 HG23 VAL A 38 2.658 -0.422 0.640 1.00 0.00 H new ATOM 613 N ARG A 39 -0.248 0.292 4.662 1.00 0.00 N ATOM 614 CA ARG A 39 -1.535 0.435 5.404 1.00 0.00 C ATOM 615 C ARG A 39 -2.227 1.732 4.976 1.00 0.00 C ATOM 616 O ARG A 39 -1.588 2.749 4.778 1.00 0.00 O ATOM 617 CB ARG A 39 -1.239 0.481 6.907 1.00 0.00 C ATOM 618 CG ARG A 39 -2.539 0.589 7.703 1.00 0.00 C ATOM 619 CD ARG A 39 -2.248 0.340 9.182 1.00 0.00 C ATOM 620 NE ARG A 39 -3.470 -0.196 9.847 1.00 0.00 N ATOM 621 CZ ARG A 39 -3.543 -0.227 11.149 1.00 0.00 C ATOM 622 NH1 ARG A 39 -3.242 0.835 11.846 1.00 0.00 N ATOM 623 NH2 ARG A 39 -3.919 -1.320 11.756 1.00 0.00 N ATOM 0 H ARG A 39 0.517 0.865 5.018 1.00 0.00 H new ATOM 0 HA ARG A 39 -2.188 -0.410 5.183 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -0.696 -0.416 7.205 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -0.596 1.332 7.132 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -2.980 1.577 7.569 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -3.265 -0.137 7.336 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -1.424 -0.366 9.287 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -1.936 1.267 9.663 1.00 0.00 H new ATOM 0 HE ARG A 39 -4.249 -0.538 9.284 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -2.950 1.690 11.372 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -3.299 0.810 12.864 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -4.156 -2.150 11.212 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -3.976 -1.344 12.774 1.00 0.00 H new ATOM 637 N PHE A 40 -3.529 1.702 4.835 1.00 0.00 N ATOM 638 CA PHE A 40 -4.273 2.928 4.422 1.00 0.00 C ATOM 639 C PHE A 40 -5.555 3.054 5.247 1.00 0.00 C ATOM 640 O PHE A 40 -6.354 2.139 5.306 1.00 0.00 O ATOM 641 CB PHE A 40 -4.642 2.829 2.940 1.00 0.00 C ATOM 642 CG PHE A 40 -3.390 2.681 2.112 1.00 0.00 C ATOM 643 CD1 PHE A 40 -2.673 3.816 1.718 1.00 0.00 C ATOM 644 CD2 PHE A 40 -2.949 1.407 1.734 1.00 0.00 C ATOM 645 CE1 PHE A 40 -1.513 3.678 0.947 1.00 0.00 C ATOM 646 CE2 PHE A 40 -1.790 1.270 0.962 1.00 0.00 C ATOM 647 CZ PHE A 40 -1.073 2.405 0.569 1.00 0.00 C ATOM 0 H PHE A 40 -4.109 0.877 4.989 1.00 0.00 H new ATOM 0 HA PHE A 40 -3.642 3.801 4.587 1.00 0.00 H new ATOM 0 HB2 PHE A 40 -5.301 1.976 2.776 1.00 0.00 H new ATOM 0 HB3 PHE A 40 -5.190 3.719 2.632 1.00 0.00 H new ATOM 0 HD1 PHE A 40 -3.015 4.798 2.009 1.00 0.00 H new ATOM 0 HD2 PHE A 40 -3.503 0.531 2.038 1.00 0.00 H new ATOM 0 HE1 PHE A 40 -0.958 4.554 0.644 1.00 0.00 H new ATOM 0 HE2 PHE A 40 -1.449 0.288 0.670 1.00 0.00 H new ATOM 0 HZ PHE A 40 -0.179 2.298 -0.027 1.00 0.00 H new ATOM 657 N ASN A 41 -5.761 4.186 5.872 1.00 0.00 N ATOM 658 CA ASN A 41 -7.000 4.384 6.682 1.00 0.00 C ATOM 659 C ASN A 41 -8.224 4.295 5.764 1.00 0.00 C ATOM 660 O ASN A 41 -9.304 3.932 6.187 1.00 0.00 O ATOM 661 CB ASN A 41 -6.960 5.760 7.350 1.00 0.00 C ATOM 662 CG ASN A 41 -6.259 5.651 8.705 1.00 0.00 C ATOM 663 OD1 ASN A 41 -6.845 5.939 9.730 1.00 0.00 O ATOM 664 ND2 ASN A 41 -5.020 5.246 8.754 1.00 0.00 N ATOM 0 H ASN A 41 -5.123 4.982 5.856 1.00 0.00 H new ATOM 0 HA ASN A 41 -7.062 3.612 7.449 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -6.433 6.470 6.712 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -7.973 6.141 7.482 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -4.543 5.171 9.653 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -4.528 5.004 7.894 1.00 0.00 H new ATOM 671 N LYS A 42 -8.054 4.622 4.506 1.00 0.00 N ATOM 672 CA LYS A 42 -9.192 4.559 3.540 1.00 0.00 C ATOM 673 C LYS A 42 -9.730 3.125 3.473 1.00 0.00 C ATOM 674 O LYS A 42 -9.171 2.216 4.057 1.00 0.00 O ATOM 675 CB LYS A 42 -8.684 4.978 2.156 1.00 0.00 C ATOM 676 CG LYS A 42 -9.718 5.872 1.460 1.00 0.00 C ATOM 677 CD LYS A 42 -9.875 7.184 2.237 1.00 0.00 C ATOM 678 CE LYS A 42 -9.072 8.290 1.549 1.00 0.00 C ATOM 679 NZ LYS A 42 -9.875 8.866 0.433 1.00 0.00 N ATOM 0 H LYS A 42 -7.169 4.932 4.105 1.00 0.00 H new ATOM 0 HA LYS A 42 -9.991 5.226 3.863 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -7.739 5.511 2.254 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -8.490 4.094 1.549 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -9.403 6.080 0.437 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -10.677 5.357 1.400 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -10.927 7.464 2.289 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -9.529 7.054 3.262 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -8.816 9.069 2.267 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -8.133 7.889 1.167 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -9.330 9.618 -0.035 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -10.097 8.119 -0.256 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -10.759 9.263 0.810 1.00 0.00 H new ATOM 693 N VAL A 43 -10.810 2.921 2.763 1.00 0.00 N ATOM 694 CA VAL A 43 -11.392 1.551 2.647 1.00 0.00 C ATOM 695 C VAL A 43 -12.109 1.420 1.302 1.00 0.00 C ATOM 696 O VAL A 43 -13.100 2.079 1.051 1.00 0.00 O ATOM 697 CB VAL A 43 -12.389 1.320 3.783 1.00 0.00 C ATOM 698 CG1 VAL A 43 -12.880 -0.128 3.747 1.00 0.00 C ATOM 699 CG2 VAL A 43 -11.702 1.589 5.124 1.00 0.00 C ATOM 0 H VAL A 43 -11.315 3.648 2.257 1.00 0.00 H new ATOM 0 HA VAL A 43 -10.596 0.809 2.711 1.00 0.00 H new ATOM 0 HB VAL A 43 -13.237 1.994 3.664 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -13.591 -0.291 4.557 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -13.368 -0.323 2.792 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -12.032 -0.803 3.866 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -12.411 1.425 5.935 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -10.854 0.914 5.241 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -11.351 2.620 5.152 1.00 0.00 H new ATOM 857 N ASN A 56 -7.866 -2.185 3.224 1.00 0.00 N ATOM 858 CA ASN A 56 -6.987 -1.393 4.138 1.00 0.00 C ATOM 859 C ASN A 56 -5.508 -1.721 3.876 1.00 0.00 C ATOM 860 O ASN A 56 -4.650 -1.397 4.676 1.00 0.00 O ATOM 861 CB ASN A 56 -7.329 -1.716 5.597 1.00 0.00 C ATOM 862 CG ASN A 56 -8.835 -1.563 5.819 1.00 0.00 C ATOM 863 OD1 ASN A 56 -9.491 -0.819 5.117 1.00 0.00 O ATOM 864 ND2 ASN A 56 -9.414 -2.239 6.774 1.00 0.00 N ATOM 0 HA ASN A 56 -7.155 -0.333 3.949 1.00 0.00 H new ATOM 0 HB2 ASN A 56 -7.018 -2.733 5.837 1.00 0.00 H new ATOM 0 HB3 ASN A 56 -6.783 -1.049 6.265 1.00 0.00 H new ATOM 0 HD21 ASN A 56 -10.417 -2.143 6.931 1.00 0.00 H new ATOM 0 HD22 ASN A 56 -8.863 -2.863 7.363 1.00 0.00 H new ATOM 871 N THR A 57 -5.198 -2.345 2.760 1.00 0.00 N ATOM 872 CA THR A 57 -3.776 -2.678 2.447 1.00 0.00 C ATOM 873 C THR A 57 -3.616 -2.802 0.930 1.00 0.00 C ATOM 874 O THR A 57 -4.376 -3.488 0.275 1.00 0.00 O ATOM 875 CB THR A 57 -3.385 -4.006 3.110 1.00 0.00 C ATOM 876 OG1 THR A 57 -4.172 -5.055 2.563 1.00 0.00 O ATOM 877 CG2 THR A 57 -3.622 -3.923 4.619 1.00 0.00 C ATOM 0 H THR A 57 -5.874 -2.637 2.054 1.00 0.00 H new ATOM 0 HA THR A 57 -3.129 -1.888 2.829 1.00 0.00 H new ATOM 0 HB THR A 57 -2.329 -4.204 2.924 1.00 0.00 H new ATOM 0 HG1 THR A 57 -4.558 -4.764 1.710 1.00 0.00 H new ATOM 0 HG21 THR A 57 -3.343 -4.869 5.084 1.00 0.00 H new ATOM 0 HG22 THR A 57 -3.017 -3.120 5.039 1.00 0.00 H new ATOM 0 HG23 THR A 57 -4.676 -3.722 4.811 1.00 0.00 H new ATOM 885 N ASN A 58 -2.635 -2.140 0.370 1.00 0.00 N ATOM 886 CA ASN A 58 -2.423 -2.214 -1.106 1.00 0.00 C ATOM 887 C ASN A 58 -1.029 -2.780 -1.393 1.00 0.00 C ATOM 888 O ASN A 58 -0.101 -2.577 -0.637 1.00 0.00 O ATOM 889 CB ASN A 58 -2.552 -0.808 -1.713 1.00 0.00 C ATOM 890 CG ASN A 58 -3.752 -0.757 -2.663 1.00 0.00 C ATOM 891 OD1 ASN A 58 -4.805 -1.284 -2.359 1.00 0.00 O ATOM 892 ND2 ASN A 58 -3.638 -0.139 -3.807 1.00 0.00 N ATOM 0 H ASN A 58 -1.971 -1.551 0.873 1.00 0.00 H new ATOM 0 HA ASN A 58 -3.174 -2.867 -1.552 1.00 0.00 H new ATOM 0 HB2 ASN A 58 -2.674 -0.070 -0.920 1.00 0.00 H new ATOM 0 HB3 ASN A 58 -1.640 -0.550 -2.251 1.00 0.00 H new ATOM 0 HD21 ASN A 58 -4.432 -0.098 -4.446 1.00 0.00 H new ATOM 0 HD22 ASN A 58 -2.755 0.303 -4.062 1.00 0.00 H new ATOM 899 N ASN A 59 -0.880 -3.485 -2.485 1.00 0.00 N ATOM 900 CA ASN A 59 0.450 -4.066 -2.832 1.00 0.00 C ATOM 901 C ASN A 59 1.303 -3.000 -3.526 1.00 0.00 C ATOM 902 O ASN A 59 0.800 -2.202 -4.293 1.00 0.00 O ATOM 903 CB ASN A 59 0.252 -5.256 -3.773 1.00 0.00 C ATOM 904 CG ASN A 59 -0.582 -6.329 -3.071 1.00 0.00 C ATOM 905 OD1 ASN A 59 -1.789 -6.214 -2.982 1.00 0.00 O ATOM 906 ND2 ASN A 59 0.012 -7.373 -2.565 1.00 0.00 N ATOM 0 H ASN A 59 -1.625 -3.683 -3.153 1.00 0.00 H new ATOM 0 HA ASN A 59 0.953 -4.400 -1.925 1.00 0.00 H new ATOM 0 HB2 ASN A 59 -0.247 -4.932 -4.686 1.00 0.00 H new ATOM 0 HB3 ASN A 59 1.218 -5.666 -4.066 1.00 0.00 H new ATOM 0 HD21 ASN A 59 -0.536 -8.093 -2.094 1.00 0.00 H new ATOM 0 HD22 ASN A 59 1.025 -7.470 -2.640 1.00 0.00 H new ATOM 913 N PHE A 60 2.587 -2.984 -3.265 1.00 0.00 N ATOM 914 CA PHE A 60 3.476 -1.974 -3.909 1.00 0.00 C ATOM 915 C PHE A 60 4.914 -2.494 -3.924 1.00 0.00 C ATOM 916 O PHE A 60 5.366 -3.121 -2.983 1.00 0.00 O ATOM 917 CB PHE A 60 3.424 -0.664 -3.117 1.00 0.00 C ATOM 918 CG PHE A 60 2.132 0.063 -3.411 1.00 0.00 C ATOM 919 CD1 PHE A 60 1.753 0.318 -4.736 1.00 0.00 C ATOM 920 CD2 PHE A 60 1.312 0.483 -2.356 1.00 0.00 C ATOM 921 CE1 PHE A 60 0.555 0.991 -5.004 1.00 0.00 C ATOM 922 CE2 PHE A 60 0.114 1.157 -2.626 1.00 0.00 C ATOM 923 CZ PHE A 60 -0.264 1.410 -3.950 1.00 0.00 C ATOM 0 H PHE A 60 3.057 -3.630 -2.631 1.00 0.00 H new ATOM 0 HA PHE A 60 3.138 -1.798 -4.930 1.00 0.00 H new ATOM 0 HB2 PHE A 60 3.500 -0.871 -2.050 1.00 0.00 H new ATOM 0 HB3 PHE A 60 4.274 -0.035 -3.381 1.00 0.00 H new ATOM 0 HD1 PHE A 60 2.385 -0.005 -5.550 1.00 0.00 H new ATOM 0 HD2 PHE A 60 1.603 0.287 -1.335 1.00 0.00 H new ATOM 0 HE1 PHE A 60 0.263 1.187 -6.025 1.00 0.00 H new ATOM 0 HE2 PHE A 60 -0.518 1.481 -1.813 1.00 0.00 H new ATOM 0 HZ PHE A 60 -1.188 1.929 -4.158 1.00 0.00 H new ATOM 933 N ALA A 61 5.637 -2.235 -4.984 1.00 0.00 N ATOM 934 CA ALA A 61 7.052 -2.700 -5.063 1.00 0.00 C ATOM 935 C ALA A 61 7.925 -1.771 -4.218 1.00 0.00 C ATOM 936 O ALA A 61 7.483 -0.724 -3.782 1.00 0.00 O ATOM 937 CB ALA A 61 7.529 -2.660 -6.517 1.00 0.00 C ATOM 0 H ALA A 61 5.306 -1.720 -5.800 1.00 0.00 H new ATOM 0 HA ALA A 61 7.124 -3.722 -4.691 1.00 0.00 H new ATOM 0 HB1 ALA A 61 8.563 -3.000 -6.570 1.00 0.00 H new ATOM 0 HB2 ALA A 61 6.901 -3.312 -7.124 1.00 0.00 H new ATOM 0 HB3 ALA A 61 7.463 -1.639 -6.894 1.00 0.00 H new ATOM 943 N GLU A 62 9.157 -2.142 -3.986 1.00 0.00 N ATOM 944 CA GLU A 62 10.060 -1.278 -3.170 1.00 0.00 C ATOM 945 C GLU A 62 10.276 0.056 -3.889 1.00 0.00 C ATOM 946 O GLU A 62 10.191 1.113 -3.293 1.00 0.00 O ATOM 947 CB GLU A 62 11.408 -1.979 -2.980 1.00 0.00 C ATOM 948 CG GLU A 62 11.179 -3.377 -2.404 1.00 0.00 C ATOM 949 CD GLU A 62 12.455 -3.855 -1.706 1.00 0.00 C ATOM 950 OE1 GLU A 62 13.440 -4.062 -2.393 1.00 0.00 O ATOM 951 OE2 GLU A 62 12.423 -4.007 -0.495 1.00 0.00 O ATOM 0 H GLU A 62 9.577 -3.007 -4.327 1.00 0.00 H new ATOM 0 HA GLU A 62 9.605 -1.098 -2.196 1.00 0.00 H new ATOM 0 HB2 GLU A 62 11.932 -2.048 -3.934 1.00 0.00 H new ATOM 0 HB3 GLU A 62 12.041 -1.397 -2.310 1.00 0.00 H new ATOM 0 HG2 GLU A 62 10.349 -3.360 -1.697 1.00 0.00 H new ATOM 0 HG3 GLU A 62 10.905 -4.070 -3.200 1.00 0.00 H new ATOM 958 N HIS A 63 10.551 0.010 -5.167 1.00 0.00 N ATOM 959 CA HIS A 63 10.774 1.269 -5.941 1.00 0.00 C ATOM 960 C HIS A 63 9.459 2.052 -6.071 1.00 0.00 C ATOM 961 O HIS A 63 9.467 3.235 -6.355 1.00 0.00 O ATOM 962 CB HIS A 63 11.299 0.920 -7.338 1.00 0.00 C ATOM 963 CG HIS A 63 10.361 -0.051 -8.003 1.00 0.00 C ATOM 964 ND1 HIS A 63 10.634 -1.408 -8.077 1.00 0.00 N ATOM 965 CD2 HIS A 63 9.151 0.123 -8.628 1.00 0.00 C ATOM 966 CE1 HIS A 63 9.610 -1.992 -8.725 1.00 0.00 C ATOM 967 NE2 HIS A 63 8.679 -1.104 -9.083 1.00 0.00 N ATOM 0 H HIS A 63 10.631 -0.849 -5.711 1.00 0.00 H new ATOM 0 HA HIS A 63 11.503 1.885 -5.415 1.00 0.00 H new ATOM 0 HB2 HIS A 63 11.389 1.824 -7.940 1.00 0.00 H new ATOM 0 HB3 HIS A 63 12.296 0.486 -7.265 1.00 0.00 H new ATOM 0 HD2 HIS A 63 8.643 1.068 -8.748 1.00 0.00 H new ATOM 0 HE1 HIS A 63 9.548 -3.050 -8.931 1.00 0.00 H new ATOM 0 HE2 HIS A 63 7.809 -1.286 -9.583 1.00 0.00 H new ATOM 975 N GLU A 64 8.335 1.405 -5.872 1.00 0.00 N ATOM 976 CA GLU A 64 7.026 2.116 -5.991 1.00 0.00 C ATOM 977 C GLU A 64 6.741 2.918 -4.715 1.00 0.00 C ATOM 978 O GLU A 64 5.934 3.831 -4.720 1.00 0.00 O ATOM 979 CB GLU A 64 5.910 1.091 -6.206 1.00 0.00 C ATOM 980 CG GLU A 64 5.816 0.741 -7.692 1.00 0.00 C ATOM 981 CD GLU A 64 4.431 0.169 -7.996 1.00 0.00 C ATOM 982 OE1 GLU A 64 3.942 -0.606 -7.191 1.00 0.00 O ATOM 983 OE2 GLU A 64 3.881 0.518 -9.028 1.00 0.00 O ATOM 0 H GLU A 64 8.269 0.416 -5.632 1.00 0.00 H new ATOM 0 HA GLU A 64 7.069 2.800 -6.838 1.00 0.00 H new ATOM 0 HB2 GLU A 64 6.110 0.193 -5.622 1.00 0.00 H new ATOM 0 HB3 GLU A 64 4.960 1.494 -5.856 1.00 0.00 H new ATOM 0 HG2 GLU A 64 5.995 1.630 -8.298 1.00 0.00 H new ATOM 0 HG3 GLU A 64 6.586 0.016 -7.955 1.00 0.00 H new ATOM 990 N LEU A 65 7.389 2.588 -3.622 1.00 0.00 N ATOM 991 CA LEU A 65 7.147 3.334 -2.353 1.00 0.00 C ATOM 992 C LEU A 65 8.255 4.367 -2.144 1.00 0.00 C ATOM 993 O LEU A 65 9.407 4.124 -2.451 1.00 0.00 O ATOM 994 CB LEU A 65 7.143 2.353 -1.178 1.00 0.00 C ATOM 995 CG LEU A 65 6.110 1.256 -1.430 1.00 0.00 C ATOM 996 CD1 LEU A 65 6.406 0.062 -0.522 1.00 0.00 C ATOM 997 CD2 LEU A 65 4.710 1.797 -1.122 1.00 0.00 C ATOM 0 H LEU A 65 8.074 1.835 -3.558 1.00 0.00 H new ATOM 0 HA LEU A 65 6.184 3.841 -2.411 1.00 0.00 H new ATOM 0 HB2 LEU A 65 8.133 1.913 -1.055 1.00 0.00 H new ATOM 0 HB3 LEU A 65 6.911 2.880 -0.252 1.00 0.00 H new ATOM 0 HG LEU A 65 6.158 0.941 -2.472 1.00 0.00 H new ATOM 0 HD11 LEU A 65 5.670 -0.722 -0.700 1.00 0.00 H new ATOM 0 HD12 LEU A 65 7.403 -0.321 -0.738 1.00 0.00 H new ATOM 0 HD13 LEU A 65 6.356 0.376 0.520 1.00 0.00 H new ATOM 0 HD21 LEU A 65 3.971 1.016 -1.301 1.00 0.00 H new ATOM 0 HD22 LEU A 65 4.662 2.110 -0.079 1.00 0.00 H new ATOM 0 HD23 LEU A 65 4.500 2.650 -1.767 1.00 0.00 H new ATOM 1009 N GLU A 66 7.913 5.514 -1.617 1.00 0.00 N ATOM 1010 CA GLU A 66 8.939 6.571 -1.377 1.00 0.00 C ATOM 1011 C GLU A 66 9.108 6.775 0.130 1.00 0.00 C ATOM 1012 O GLU A 66 8.440 7.591 0.733 1.00 0.00 O ATOM 1013 CB GLU A 66 8.485 7.882 -2.021 1.00 0.00 C ATOM 1014 CG GLU A 66 9.705 8.756 -2.317 1.00 0.00 C ATOM 1015 CD GLU A 66 10.066 9.568 -1.073 1.00 0.00 C ATOM 1016 OE1 GLU A 66 10.679 9.006 -0.180 1.00 0.00 O ATOM 1017 OE2 GLU A 66 9.724 10.739 -1.033 1.00 0.00 O ATOM 0 H GLU A 66 6.963 5.765 -1.342 1.00 0.00 H new ATOM 0 HA GLU A 66 9.889 6.264 -1.815 1.00 0.00 H new ATOM 0 HB2 GLU A 66 7.940 7.677 -2.942 1.00 0.00 H new ATOM 0 HB3 GLU A 66 7.801 8.408 -1.356 1.00 0.00 H new ATOM 0 HG2 GLU A 66 10.548 8.133 -2.615 1.00 0.00 H new ATOM 0 HG3 GLU A 66 9.493 9.424 -3.151 1.00 0.00 H new ATOM 1024 N VAL A 67 9.997 6.031 0.742 1.00 0.00 N ATOM 1025 CA VAL A 67 10.216 6.166 2.215 1.00 0.00 C ATOM 1026 C VAL A 67 10.616 7.605 2.556 1.00 0.00 C ATOM 1027 O VAL A 67 11.660 8.080 2.152 1.00 0.00 O ATOM 1028 CB VAL A 67 11.332 5.213 2.652 1.00 0.00 C ATOM 1029 CG1 VAL A 67 11.445 5.224 4.178 1.00 0.00 C ATOM 1030 CG2 VAL A 67 11.007 3.793 2.176 1.00 0.00 C ATOM 0 H VAL A 67 10.582 5.334 0.282 1.00 0.00 H new ATOM 0 HA VAL A 67 9.292 5.918 2.738 1.00 0.00 H new ATOM 0 HB VAL A 67 12.277 5.537 2.215 1.00 0.00 H new ATOM 0 HG11 VAL A 67 12.239 4.546 4.489 1.00 0.00 H new ATOM 0 HG12 VAL A 67 11.676 6.233 4.518 1.00 0.00 H new ATOM 0 HG13 VAL A 67 10.500 4.901 4.615 1.00 0.00 H new ATOM 0 HG21 VAL A 67 11.801 3.114 2.487 1.00 0.00 H new ATOM 0 HG22 VAL A 67 10.062 3.470 2.613 1.00 0.00 H new ATOM 0 HG23 VAL A 67 10.926 3.783 1.089 1.00 0.00 H new ATOM 1040 N VAL A 68 9.789 8.297 3.298 1.00 0.00 N ATOM 1041 CA VAL A 68 10.110 9.705 3.673 1.00 0.00 C ATOM 1042 C VAL A 68 10.193 9.822 5.198 1.00 0.00 C ATOM 1043 O VAL A 68 9.918 10.863 5.764 1.00 0.00 O ATOM 1044 CB VAL A 68 9.015 10.637 3.150 1.00 0.00 C ATOM 1045 CG1 VAL A 68 9.031 10.637 1.620 1.00 0.00 C ATOM 1046 CG2 VAL A 68 7.650 10.147 3.644 1.00 0.00 C ATOM 0 H VAL A 68 8.903 7.945 3.661 1.00 0.00 H new ATOM 0 HA VAL A 68 11.067 9.987 3.234 1.00 0.00 H new ATOM 0 HB VAL A 68 9.194 11.648 3.515 1.00 0.00 H new ATOM 0 HG11 VAL A 68 8.251 11.301 1.248 1.00 0.00 H new ATOM 0 HG12 VAL A 68 10.002 10.984 1.266 1.00 0.00 H new ATOM 0 HG13 VAL A 68 8.852 9.626 1.254 1.00 0.00 H new ATOM 0 HG21 VAL A 68 6.869 10.810 3.272 1.00 0.00 H new ATOM 0 HG22 VAL A 68 7.472 9.136 3.278 1.00 0.00 H new ATOM 0 HG23 VAL A 68 7.636 10.146 4.734 1.00 0.00 H new