USER MOD reduce.3.24.130724 H: found=0, std=0, add=492, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 490 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -175:sc= -0.194 (180deg=-0.218) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 149:sc= 1.2 (180deg=0.523) USER MOD Single : A 8 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 13 TYR OH : rot 1:sc= 0.142 USER MOD Single : A 14 TYR OH : rot 180:sc= -0.0241 USER MOD Single : A 15 HIS : no HD1:sc=-0.00791 X(o=-0.0079,f=-0.38) USER MOD Single : A 16 GLN : amide:sc= 0.373 K(o=0.37,f=-4.4!) USER MOD Single : A 18 THR OG1 : rot -75:sc= 0.633 USER MOD Single : A 23 ASN : amide:sc= -0.0907 K(o=-0.091,f=0.42) USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= -0.298 K(o=-0.3,f=-2.1) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 34 CYS SG : rot -160:sc= -3.38! USER MOD Single : A 36 THR OG1 : rot 180:sc= -0.0341 USER MOD Single : A 40 MET CE :methyl -154:sc= -0.125 (180deg=-0.646) USER MOD Single : A 42 ASN : amide:sc= -0.11 X(o=-0.11,f=-0.079) USER MOD Single : A 43 ASN : amide:sc= 0.361 X(o=0.36,f=0) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 TYR OH : rot 180:sc= -0.522 USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 58 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0416) USER MOD Single : A 63 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 6.279 0.204 -7.254 1.00 0.00 N ATOM 2 CA MET A 1 7.135 1.257 -7.848 1.00 0.00 C ATOM 3 C MET A 1 6.528 2.655 -7.610 1.00 0.00 C ATOM 4 O MET A 1 7.262 3.637 -7.454 1.00 0.00 O ATOM 5 CB MET A 1 7.366 0.984 -9.364 1.00 0.00 C ATOM 6 CG MET A 1 6.103 0.995 -10.257 1.00 0.00 C ATOM 7 SD MET A 1 5.473 2.663 -10.595 1.00 0.00 S ATOM 8 CE MET A 1 3.977 2.321 -11.522 1.00 0.00 C ATOM 0 H1 MET A 1 6.747 -0.720 -7.351 1.00 0.00 H new ATOM 0 H2 MET A 1 6.125 0.410 -6.246 1.00 0.00 H new ATOM 0 H3 MET A 1 5.364 0.182 -7.747 1.00 0.00 H new ATOM 0 HA MET A 1 8.107 1.233 -7.355 1.00 0.00 H new ATOM 0 HB2 MET A 1 8.062 1.731 -9.745 1.00 0.00 H new ATOM 0 HB3 MET A 1 7.851 0.014 -9.468 1.00 0.00 H new ATOM 0 HG2 MET A 1 6.331 0.503 -11.202 1.00 0.00 H new ATOM 0 HG3 MET A 1 5.320 0.410 -9.774 1.00 0.00 H new ATOM 0 HE1 MET A 1 3.493 3.260 -11.791 1.00 0.00 H new ATOM 0 HE2 MET A 1 4.228 1.769 -12.428 1.00 0.00 H new ATOM 0 HE3 MET A 1 3.299 1.726 -10.911 1.00 0.00 H new ATOM 18 N LYS A 2 5.175 2.733 -7.584 1.00 0.00 N ATOM 19 CA LYS A 2 4.446 3.993 -7.400 1.00 0.00 C ATOM 20 C LYS A 2 4.481 4.399 -5.917 1.00 0.00 C ATOM 21 O LYS A 2 3.670 3.944 -5.098 1.00 0.00 O ATOM 22 CB LYS A 2 2.988 3.870 -7.926 1.00 0.00 C ATOM 23 CG LYS A 2 2.187 5.198 -7.902 1.00 0.00 C ATOM 24 CD LYS A 2 0.707 5.030 -8.334 1.00 0.00 C ATOM 25 CE LYS A 2 -0.085 4.089 -7.409 1.00 0.00 C ATOM 26 NZ LYS A 2 -1.487 3.914 -7.865 1.00 0.00 N ATOM 0 H LYS A 2 4.568 1.921 -7.691 1.00 0.00 H new ATOM 0 HA LYS A 2 4.932 4.776 -7.982 1.00 0.00 H new ATOM 0 HB2 LYS A 2 3.014 3.493 -8.948 1.00 0.00 H new ATOM 0 HB3 LYS A 2 2.459 3.129 -7.326 1.00 0.00 H new ATOM 0 HG2 LYS A 2 2.219 5.615 -6.896 1.00 0.00 H new ATOM 0 HG3 LYS A 2 2.671 5.918 -8.562 1.00 0.00 H new ATOM 0 HD2 LYS A 2 0.225 6.008 -8.348 1.00 0.00 H new ATOM 0 HD3 LYS A 2 0.673 4.643 -9.352 1.00 0.00 H new ATOM 0 HE2 LYS A 2 0.408 3.118 -7.371 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -0.080 4.489 -6.395 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -1.986 3.273 -7.215 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -1.966 4.837 -7.877 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -1.493 3.509 -8.823 1.00 0.00 H new ATOM 40 N ARG A 3 5.509 5.181 -5.578 1.00 0.00 N ATOM 41 CA ARG A 3 5.654 5.820 -4.265 1.00 0.00 C ATOM 42 C ARG A 3 4.915 7.172 -4.242 1.00 0.00 C ATOM 43 O ARG A 3 4.305 7.569 -5.240 1.00 0.00 O ATOM 44 CB ARG A 3 7.165 6.014 -3.960 1.00 0.00 C ATOM 45 CG ARG A 3 7.988 4.707 -3.927 1.00 0.00 C ATOM 46 CD ARG A 3 7.512 3.732 -2.839 1.00 0.00 C ATOM 47 NE ARG A 3 7.582 4.324 -1.486 1.00 0.00 N ATOM 48 CZ ARG A 3 7.080 3.763 -0.371 1.00 0.00 C ATOM 49 NH1 ARG A 3 6.473 2.582 -0.403 1.00 0.00 N ATOM 50 NH2 ARG A 3 7.190 4.394 0.788 1.00 0.00 N ATOM 0 H ARG A 3 6.276 5.392 -6.216 1.00 0.00 H new ATOM 0 HA ARG A 3 5.212 5.184 -3.498 1.00 0.00 H new ATOM 0 HB2 ARG A 3 7.592 6.678 -4.712 1.00 0.00 H new ATOM 0 HB3 ARG A 3 7.266 6.516 -2.998 1.00 0.00 H new ATOM 0 HG2 ARG A 3 7.925 4.218 -4.899 1.00 0.00 H new ATOM 0 HG3 ARG A 3 9.038 4.948 -3.759 1.00 0.00 H new ATOM 0 HD2 ARG A 3 6.486 3.430 -3.048 1.00 0.00 H new ATOM 0 HD3 ARG A 3 8.123 2.830 -2.870 1.00 0.00 H new ATOM 0 HE ARG A 3 8.047 5.227 -1.391 1.00 0.00 H new ATOM 0 HH11 ARG A 3 6.380 2.080 -1.286 1.00 0.00 H new ATOM 0 HH12 ARG A 3 6.100 2.177 0.456 1.00 0.00 H new ATOM 0 HH21 ARG A 3 7.654 5.301 0.833 1.00 0.00 H new ATOM 0 HH22 ARG A 3 6.811 3.973 1.636 1.00 0.00 H new ATOM 64 N ALA A 4 4.981 7.870 -3.092 1.00 0.00 N ATOM 65 CA ALA A 4 4.430 9.231 -2.935 1.00 0.00 C ATOM 66 C ALA A 4 5.231 10.236 -3.784 1.00 0.00 C ATOM 67 O ALA A 4 4.652 11.087 -4.468 1.00 0.00 O ATOM 68 CB ALA A 4 4.433 9.640 -1.453 1.00 0.00 C ATOM 0 H ALA A 4 5.418 7.507 -2.245 1.00 0.00 H new ATOM 0 HA ALA A 4 3.399 9.235 -3.288 1.00 0.00 H new ATOM 0 HB1 ALA A 4 4.024 10.645 -1.352 1.00 0.00 H new ATOM 0 HB2 ALA A 4 3.822 8.941 -0.881 1.00 0.00 H new ATOM 0 HB3 ALA A 4 5.455 9.624 -1.073 1.00 0.00 H new ATOM 74 N ALA A 5 6.572 10.095 -3.746 1.00 0.00 N ATOM 75 CA ALA A 5 7.505 10.926 -4.529 1.00 0.00 C ATOM 76 C ALA A 5 7.403 10.594 -6.026 1.00 0.00 C ATOM 77 O ALA A 5 7.532 11.481 -6.867 1.00 0.00 O ATOM 78 CB ALA A 5 8.944 10.734 -4.028 1.00 0.00 C ATOM 0 H ALA A 5 7.039 9.397 -3.167 1.00 0.00 H new ATOM 0 HA ALA A 5 7.230 11.972 -4.394 1.00 0.00 H new ATOM 0 HB1 ALA A 5 9.620 11.354 -4.617 1.00 0.00 H new ATOM 0 HB2 ALA A 5 9.006 11.024 -2.979 1.00 0.00 H new ATOM 0 HB3 ALA A 5 9.229 9.687 -4.132 1.00 0.00 H new ATOM 84 N ALA A 6 7.169 9.299 -6.329 1.00 0.00 N ATOM 85 CA ALA A 6 6.968 8.800 -7.706 1.00 0.00 C ATOM 86 C ALA A 6 5.681 9.361 -8.319 1.00 0.00 C ATOM 87 O ALA A 6 5.668 9.746 -9.486 1.00 0.00 O ATOM 88 CB ALA A 6 6.944 7.268 -7.718 1.00 0.00 C ATOM 0 H ALA A 6 7.114 8.567 -5.621 1.00 0.00 H new ATOM 0 HA ALA A 6 7.804 9.144 -8.314 1.00 0.00 H new ATOM 0 HB1 ALA A 6 6.795 6.914 -8.738 1.00 0.00 H new ATOM 0 HB2 ALA A 6 7.891 6.886 -7.336 1.00 0.00 H new ATOM 0 HB3 ALA A 6 6.129 6.912 -7.088 1.00 0.00 H new ATOM 94 N LYS A 7 4.610 9.409 -7.494 1.00 0.00 N ATOM 95 CA LYS A 7 3.309 9.996 -7.873 1.00 0.00 C ATOM 96 C LYS A 7 3.484 11.492 -8.153 1.00 0.00 C ATOM 97 O LYS A 7 2.980 11.993 -9.148 1.00 0.00 O ATOM 98 CB LYS A 7 2.226 9.754 -6.748 1.00 0.00 C ATOM 99 CG LYS A 7 1.052 8.834 -7.157 1.00 0.00 C ATOM 100 CD LYS A 7 0.147 9.439 -8.263 1.00 0.00 C ATOM 101 CE LYS A 7 -0.591 10.723 -7.815 1.00 0.00 C ATOM 102 NZ LYS A 7 -1.594 11.179 -8.822 1.00 0.00 N ATOM 0 H LYS A 7 4.626 9.040 -6.543 1.00 0.00 H new ATOM 0 HA LYS A 7 2.952 9.505 -8.778 1.00 0.00 H new ATOM 0 HB2 LYS A 7 2.719 9.323 -5.877 1.00 0.00 H new ATOM 0 HB3 LYS A 7 1.822 10.718 -6.441 1.00 0.00 H new ATOM 0 HG2 LYS A 7 1.452 7.882 -7.506 1.00 0.00 H new ATOM 0 HG3 LYS A 7 0.444 8.621 -6.278 1.00 0.00 H new ATOM 0 HD2 LYS A 7 0.756 9.665 -9.138 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -0.587 8.694 -8.570 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -1.091 10.539 -6.864 1.00 0.00 H new ATOM 0 HE3 LYS A 7 0.136 11.517 -7.644 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -2.383 11.652 -8.337 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -1.145 11.845 -9.482 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -1.954 10.358 -9.350 1.00 0.00 H new ATOM 116 N HIS A 8 4.238 12.172 -7.266 1.00 0.00 N ATOM 117 CA HIS A 8 4.574 13.600 -7.406 1.00 0.00 C ATOM 118 C HIS A 8 5.381 13.859 -8.686 1.00 0.00 C ATOM 119 O HIS A 8 5.203 14.892 -9.318 1.00 0.00 O ATOM 120 CB HIS A 8 5.365 14.103 -6.168 1.00 0.00 C ATOM 121 CG HIS A 8 4.544 14.339 -4.923 1.00 0.00 C ATOM 122 ND1 HIS A 8 5.013 15.060 -3.843 1.00 0.00 N ATOM 123 CD2 HIS A 8 3.276 13.979 -4.596 1.00 0.00 C ATOM 124 CE1 HIS A 8 4.079 15.131 -2.921 1.00 0.00 C ATOM 125 NE2 HIS A 8 3.020 14.483 -3.350 1.00 0.00 N ATOM 0 H HIS A 8 4.632 11.742 -6.429 1.00 0.00 H new ATOM 0 HA HIS A 8 3.637 14.153 -7.474 1.00 0.00 H new ATOM 0 HB2 HIS A 8 6.143 13.376 -5.936 1.00 0.00 H new ATOM 0 HB3 HIS A 8 5.867 15.034 -6.433 1.00 0.00 H new ATOM 0 HD2 HIS A 8 2.596 13.402 -5.206 1.00 0.00 H new ATOM 0 HE1 HIS A 8 4.167 15.637 -1.971 1.00 0.00 H new ATOM 0 HE2 HIS A 8 2.146 14.373 -2.836 1.00 0.00 H new ATOM 134 N LEU A 9 6.245 12.893 -9.054 1.00 0.00 N ATOM 135 CA LEU A 9 7.131 12.983 -10.236 1.00 0.00 C ATOM 136 C LEU A 9 6.297 12.872 -11.531 1.00 0.00 C ATOM 137 O LEU A 9 6.573 13.555 -12.528 1.00 0.00 O ATOM 138 CB LEU A 9 8.242 11.879 -10.154 1.00 0.00 C ATOM 139 CG LEU A 9 9.653 12.229 -10.754 1.00 0.00 C ATOM 140 CD1 LEU A 9 9.649 12.281 -12.291 1.00 0.00 C ATOM 141 CD2 LEU A 9 10.190 13.550 -10.159 1.00 0.00 C ATOM 0 H LEU A 9 6.350 12.020 -8.536 1.00 0.00 H new ATOM 0 HA LEU A 9 7.630 13.952 -10.250 1.00 0.00 H new ATOM 0 HB2 LEU A 9 8.378 11.614 -9.105 1.00 0.00 H new ATOM 0 HB3 LEU A 9 7.871 10.989 -10.662 1.00 0.00 H new ATOM 0 HG LEU A 9 10.325 11.419 -10.471 1.00 0.00 H new ATOM 0 HD11 LEU A 9 10.649 12.527 -12.649 1.00 0.00 H new ATOM 0 HD12 LEU A 9 9.350 11.311 -12.687 1.00 0.00 H new ATOM 0 HD13 LEU A 9 8.946 13.043 -12.627 1.00 0.00 H new ATOM 0 HD21 LEU A 9 11.167 13.772 -10.589 1.00 0.00 H new ATOM 0 HD22 LEU A 9 9.499 14.361 -10.391 1.00 0.00 H new ATOM 0 HD23 LEU A 9 10.283 13.451 -9.078 1.00 0.00 H new ATOM 153 N ILE A 10 5.262 12.017 -11.481 1.00 0.00 N ATOM 154 CA ILE A 10 4.265 11.892 -12.559 1.00 0.00 C ATOM 155 C ILE A 10 3.464 13.208 -12.682 1.00 0.00 C ATOM 156 O ILE A 10 3.144 13.641 -13.789 1.00 0.00 O ATOM 157 CB ILE A 10 3.289 10.676 -12.299 1.00 0.00 C ATOM 158 CG1 ILE A 10 4.085 9.327 -12.216 1.00 0.00 C ATOM 159 CG2 ILE A 10 2.184 10.597 -13.383 1.00 0.00 C ATOM 160 CD1 ILE A 10 3.286 8.135 -11.703 1.00 0.00 C ATOM 0 H ILE A 10 5.092 11.393 -10.692 1.00 0.00 H new ATOM 0 HA ILE A 10 4.791 11.701 -13.494 1.00 0.00 H new ATOM 0 HB ILE A 10 2.801 10.844 -11.339 1.00 0.00 H new ATOM 0 HG12 ILE A 10 4.468 9.088 -13.208 1.00 0.00 H new ATOM 0 HG13 ILE A 10 4.949 9.472 -11.567 1.00 0.00 H new ATOM 0 HG21 ILE A 10 1.530 9.750 -13.175 1.00 0.00 H new ATOM 0 HG22 ILE A 10 1.600 11.517 -13.375 1.00 0.00 H new ATOM 0 HG23 ILE A 10 2.644 10.468 -14.363 1.00 0.00 H new ATOM 0 HD11 ILE A 10 3.924 7.251 -11.683 1.00 0.00 H new ATOM 0 HD12 ILE A 10 2.925 8.345 -10.696 1.00 0.00 H new ATOM 0 HD13 ILE A 10 2.437 7.955 -12.363 1.00 0.00 H new ATOM 172 N GLU A 11 3.163 13.836 -11.516 1.00 0.00 N ATOM 173 CA GLU A 11 2.489 15.154 -11.445 1.00 0.00 C ATOM 174 C GLU A 11 3.366 16.276 -12.028 1.00 0.00 C ATOM 175 O GLU A 11 2.843 17.259 -12.541 1.00 0.00 O ATOM 176 CB GLU A 11 2.101 15.528 -9.982 1.00 0.00 C ATOM 177 CG GLU A 11 1.128 14.567 -9.259 1.00 0.00 C ATOM 178 CD GLU A 11 -0.091 14.164 -10.102 1.00 0.00 C ATOM 179 OE1 GLU A 11 -0.950 15.028 -10.389 1.00 0.00 O ATOM 180 OE2 GLU A 11 -0.198 12.981 -10.488 1.00 0.00 O ATOM 0 H GLU A 11 3.381 13.441 -10.601 1.00 0.00 H new ATOM 0 HA GLU A 11 1.582 15.061 -12.043 1.00 0.00 H new ATOM 0 HB2 GLU A 11 3.016 15.594 -9.393 1.00 0.00 H new ATOM 0 HB3 GLU A 11 1.655 16.522 -9.991 1.00 0.00 H new ATOM 0 HG2 GLU A 11 1.670 13.667 -8.969 1.00 0.00 H new ATOM 0 HG3 GLU A 11 0.782 15.040 -8.340 1.00 0.00 H new ATOM 187 N ARG A 12 4.704 16.126 -11.910 1.00 0.00 N ATOM 188 CA ARG A 12 5.666 17.089 -12.474 1.00 0.00 C ATOM 189 C ARG A 12 5.599 17.056 -14.002 1.00 0.00 C ATOM 190 O ARG A 12 5.518 18.103 -14.638 1.00 0.00 O ATOM 191 CB ARG A 12 7.121 16.793 -12.012 1.00 0.00 C ATOM 192 CG ARG A 12 7.378 16.790 -10.489 1.00 0.00 C ATOM 193 CD ARG A 12 7.016 18.111 -9.782 1.00 0.00 C ATOM 194 NE ARG A 12 5.561 18.264 -9.575 1.00 0.00 N ATOM 195 CZ ARG A 12 4.959 19.361 -9.083 1.00 0.00 C ATOM 196 NH1 ARG A 12 5.660 20.442 -8.731 1.00 0.00 N ATOM 197 NH2 ARG A 12 3.651 19.375 -8.943 1.00 0.00 N ATOM 0 H ARG A 12 5.140 15.341 -11.426 1.00 0.00 H new ATOM 0 HA ARG A 12 5.393 18.079 -12.109 1.00 0.00 H new ATOM 0 HB2 ARG A 12 7.413 15.820 -12.408 1.00 0.00 H new ATOM 0 HB3 ARG A 12 7.780 17.533 -12.467 1.00 0.00 H new ATOM 0 HG2 ARG A 12 6.804 15.981 -10.037 1.00 0.00 H new ATOM 0 HG3 ARG A 12 8.431 16.573 -10.310 1.00 0.00 H new ATOM 0 HD2 ARG A 12 7.523 18.154 -8.818 1.00 0.00 H new ATOM 0 HD3 ARG A 12 7.385 18.949 -10.374 1.00 0.00 H new ATOM 0 HE ARG A 12 4.966 17.474 -9.825 1.00 0.00 H new ATOM 0 HH11 ARG A 12 6.675 20.447 -8.833 1.00 0.00 H new ATOM 0 HH12 ARG A 12 5.180 21.262 -8.360 1.00 0.00 H new ATOM 0 HH21 ARG A 12 3.101 18.557 -9.207 1.00 0.00 H new ATOM 0 HH22 ARG A 12 3.187 20.203 -8.570 1.00 0.00 H new ATOM 211 N TYR A 13 5.617 15.827 -14.559 1.00 0.00 N ATOM 212 CA TYR A 13 5.512 15.594 -16.009 1.00 0.00 C ATOM 213 C TYR A 13 4.128 15.984 -16.552 1.00 0.00 C ATOM 214 O TYR A 13 4.037 16.501 -17.663 1.00 0.00 O ATOM 215 CB TYR A 13 5.836 14.114 -16.350 1.00 0.00 C ATOM 216 CG TYR A 13 7.338 13.800 -16.425 1.00 0.00 C ATOM 217 CD1 TYR A 13 8.157 14.461 -17.352 1.00 0.00 C ATOM 218 CD2 TYR A 13 7.930 12.822 -15.626 1.00 0.00 C ATOM 219 CE1 TYR A 13 9.496 14.168 -17.461 1.00 0.00 C ATOM 220 CE2 TYR A 13 9.275 12.537 -15.732 1.00 0.00 C ATOM 221 CZ TYR A 13 10.047 13.202 -16.656 1.00 0.00 C ATOM 222 OH TYR A 13 11.375 12.899 -16.774 1.00 0.00 O ATOM 0 H TYR A 13 5.705 14.970 -14.013 1.00 0.00 H new ATOM 0 HA TYR A 13 6.247 16.235 -16.497 1.00 0.00 H new ATOM 0 HB2 TYR A 13 5.379 13.471 -15.598 1.00 0.00 H new ATOM 0 HB3 TYR A 13 5.376 13.864 -17.306 1.00 0.00 H new ATOM 0 HD1 TYR A 13 7.727 15.216 -17.994 1.00 0.00 H new ATOM 0 HD2 TYR A 13 7.326 12.280 -14.914 1.00 0.00 H new ATOM 0 HE1 TYR A 13 10.111 14.695 -18.176 1.00 0.00 H new ATOM 0 HE2 TYR A 13 9.722 11.792 -15.090 1.00 0.00 H new ATOM 0 HH TYR A 13 11.781 13.468 -17.461 1.00 0.00 H new ATOM 232 N TYR A 14 3.071 15.746 -15.763 1.00 0.00 N ATOM 233 CA TYR A 14 1.688 16.060 -16.166 1.00 0.00 C ATOM 234 C TYR A 14 1.492 17.580 -16.245 1.00 0.00 C ATOM 235 O TYR A 14 0.999 18.096 -17.250 1.00 0.00 O ATOM 236 CB TYR A 14 0.657 15.429 -15.195 1.00 0.00 C ATOM 237 CG TYR A 14 -0.795 15.660 -15.639 1.00 0.00 C ATOM 238 CD1 TYR A 14 -1.348 14.925 -16.692 1.00 0.00 C ATOM 239 CD2 TYR A 14 -1.599 16.645 -15.045 1.00 0.00 C ATOM 240 CE1 TYR A 14 -2.637 15.156 -17.127 1.00 0.00 C ATOM 241 CE2 TYR A 14 -2.880 16.881 -15.489 1.00 0.00 C ATOM 242 CZ TYR A 14 -3.395 16.135 -16.525 1.00 0.00 C ATOM 243 OH TYR A 14 -4.669 16.390 -16.985 1.00 0.00 O ATOM 0 H TYR A 14 3.147 15.333 -14.833 1.00 0.00 H new ATOM 0 HA TYR A 14 1.519 15.629 -17.153 1.00 0.00 H new ATOM 0 HB2 TYR A 14 0.843 14.358 -15.120 1.00 0.00 H new ATOM 0 HB3 TYR A 14 0.799 15.848 -14.199 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -0.755 14.162 -17.174 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -1.206 17.228 -14.225 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -3.049 14.571 -17.936 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -3.480 17.650 -15.026 1.00 0.00 H new ATOM 0 HH TYR A 14 -5.071 17.108 -16.453 1.00 0.00 H new ATOM 253 N HIS A 15 1.907 18.277 -15.170 1.00 0.00 N ATOM 254 CA HIS A 15 1.849 19.751 -15.077 1.00 0.00 C ATOM 255 C HIS A 15 2.777 20.385 -16.126 1.00 0.00 C ATOM 256 O HIS A 15 2.524 21.487 -16.582 1.00 0.00 O ATOM 257 CB HIS A 15 2.248 20.223 -13.650 1.00 0.00 C ATOM 258 CG HIS A 15 2.102 21.713 -13.399 1.00 0.00 C ATOM 259 ND1 HIS A 15 3.009 22.656 -13.851 1.00 0.00 N ATOM 260 CD2 HIS A 15 1.155 22.418 -12.727 1.00 0.00 C ATOM 261 CE1 HIS A 15 2.632 23.854 -13.461 1.00 0.00 C ATOM 262 NE2 HIS A 15 1.510 23.741 -12.780 1.00 0.00 N ATOM 0 H HIS A 15 2.294 17.833 -14.337 1.00 0.00 H new ATOM 0 HA HIS A 15 0.826 20.071 -15.273 1.00 0.00 H new ATOM 0 HB2 HIS A 15 1.638 19.687 -12.923 1.00 0.00 H new ATOM 0 HB3 HIS A 15 3.285 19.940 -13.467 1.00 0.00 H new ATOM 0 HD2 HIS A 15 0.282 22.010 -12.240 1.00 0.00 H new ATOM 0 HE1 HIS A 15 3.155 24.777 -13.665 1.00 0.00 H new ATOM 0 HE2 HIS A 15 0.990 24.512 -12.361 1.00 0.00 H new ATOM 271 N GLN A 16 3.859 19.666 -16.483 1.00 0.00 N ATOM 272 CA GLN A 16 4.809 20.081 -17.535 1.00 0.00 C ATOM 273 C GLN A 16 4.112 20.126 -18.910 1.00 0.00 C ATOM 274 O GLN A 16 4.346 21.039 -19.698 1.00 0.00 O ATOM 275 CB GLN A 16 6.010 19.089 -17.559 1.00 0.00 C ATOM 276 CG GLN A 16 7.077 19.346 -18.632 1.00 0.00 C ATOM 277 CD GLN A 16 8.159 18.256 -18.679 1.00 0.00 C ATOM 278 OE1 GLN A 16 9.183 18.355 -18.021 1.00 0.00 O ATOM 279 NE2 GLN A 16 7.928 17.208 -19.448 1.00 0.00 N ATOM 0 H GLN A 16 4.100 18.776 -16.047 1.00 0.00 H new ATOM 0 HA GLN A 16 5.175 21.084 -17.315 1.00 0.00 H new ATOM 0 HB2 GLN A 16 6.493 19.112 -16.582 1.00 0.00 H new ATOM 0 HB3 GLN A 16 5.620 18.081 -17.698 1.00 0.00 H new ATOM 0 HG2 GLN A 16 6.594 19.413 -19.607 1.00 0.00 H new ATOM 0 HG3 GLN A 16 7.549 20.310 -18.443 1.00 0.00 H new ATOM 0 HE21 GLN A 16 7.064 17.151 -19.987 1.00 0.00 H new ATOM 0 HE22 GLN A 16 8.614 16.455 -19.503 1.00 0.00 H new ATOM 288 N LEU A 17 3.247 19.133 -19.167 1.00 0.00 N ATOM 289 CA LEU A 17 2.540 18.976 -20.463 1.00 0.00 C ATOM 290 C LEU A 17 1.317 19.915 -20.578 1.00 0.00 C ATOM 291 O LEU A 17 1.141 20.602 -21.591 1.00 0.00 O ATOM 292 CB LEU A 17 2.095 17.497 -20.619 1.00 0.00 C ATOM 293 CG LEU A 17 3.253 16.448 -20.692 1.00 0.00 C ATOM 294 CD1 LEU A 17 2.748 15.028 -20.389 1.00 0.00 C ATOM 295 CD2 LEU A 17 3.991 16.502 -22.050 1.00 0.00 C ATOM 0 H LEU A 17 3.012 18.411 -18.486 1.00 0.00 H new ATOM 0 HA LEU A 17 3.229 19.250 -21.262 1.00 0.00 H new ATOM 0 HB2 LEU A 17 1.448 17.240 -19.780 1.00 0.00 H new ATOM 0 HB3 LEU A 17 1.493 17.411 -21.523 1.00 0.00 H new ATOM 0 HG LEU A 17 3.974 16.714 -19.919 1.00 0.00 H new ATOM 0 HD11 LEU A 17 3.579 14.326 -20.449 1.00 0.00 H new ATOM 0 HD12 LEU A 17 2.321 15.000 -19.387 1.00 0.00 H new ATOM 0 HD13 LEU A 17 1.985 14.750 -21.116 1.00 0.00 H new ATOM 0 HD21 LEU A 17 4.788 15.758 -22.061 1.00 0.00 H new ATOM 0 HD22 LEU A 17 3.287 16.291 -22.855 1.00 0.00 H new ATOM 0 HD23 LEU A 17 4.419 17.494 -22.192 1.00 0.00 H new ATOM 307 N THR A 18 0.478 19.927 -19.534 1.00 0.00 N ATOM 308 CA THR A 18 -0.823 20.619 -19.556 1.00 0.00 C ATOM 309 C THR A 18 -0.690 22.114 -19.251 1.00 0.00 C ATOM 310 O THR A 18 -1.498 22.911 -19.725 1.00 0.00 O ATOM 311 CB THR A 18 -1.821 19.968 -18.541 1.00 0.00 C ATOM 312 OG1 THR A 18 -1.253 19.968 -17.217 1.00 0.00 O ATOM 313 CG2 THR A 18 -2.176 18.531 -18.943 1.00 0.00 C ATOM 0 H THR A 18 0.679 19.459 -18.650 1.00 0.00 H new ATOM 0 HA THR A 18 -1.213 20.513 -20.568 1.00 0.00 H new ATOM 0 HB THR A 18 -2.734 20.563 -18.551 1.00 0.00 H new ATOM 0 HG1 THR A 18 -0.568 19.270 -17.155 1.00 0.00 H new ATOM 0 HG21 THR A 18 -2.871 18.111 -18.216 1.00 0.00 H new ATOM 0 HG22 THR A 18 -2.640 18.533 -19.929 1.00 0.00 H new ATOM 0 HG23 THR A 18 -1.270 17.926 -18.970 1.00 0.00 H new ATOM 321 N GLU A 19 0.320 22.495 -18.445 1.00 0.00 N ATOM 322 CA GLU A 19 0.472 23.883 -17.953 1.00 0.00 C ATOM 323 C GLU A 19 1.784 24.510 -18.446 1.00 0.00 C ATOM 324 O GLU A 19 1.777 25.567 -19.093 1.00 0.00 O ATOM 325 CB GLU A 19 0.404 23.915 -16.403 1.00 0.00 C ATOM 326 CG GLU A 19 -0.875 23.301 -15.791 1.00 0.00 C ATOM 327 CD GLU A 19 -2.175 23.949 -16.311 1.00 0.00 C ATOM 328 OE1 GLU A 19 -2.349 25.171 -16.137 1.00 0.00 O ATOM 329 OE2 GLU A 19 -3.031 23.238 -16.882 1.00 0.00 O ATOM 0 H GLU A 19 1.047 21.859 -18.118 1.00 0.00 H new ATOM 0 HA GLU A 19 -0.351 24.474 -18.355 1.00 0.00 H new ATOM 0 HB2 GLU A 19 1.269 23.384 -16.006 1.00 0.00 H new ATOM 0 HB3 GLU A 19 0.486 24.950 -16.072 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -0.897 22.233 -16.010 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -0.835 23.403 -14.707 1.00 0.00 H new ATOM 336 N GLY A 20 2.900 23.820 -18.159 1.00 0.00 N ATOM 337 CA GLY A 20 4.256 24.330 -18.399 1.00 0.00 C ATOM 338 C GLY A 20 5.015 24.553 -17.095 1.00 0.00 C ATOM 339 O GLY A 20 4.890 23.756 -16.156 1.00 0.00 O ATOM 0 H GLY A 20 2.884 22.885 -17.751 1.00 0.00 H new ATOM 0 HA2 GLY A 20 4.805 23.625 -19.023 1.00 0.00 H new ATOM 0 HA3 GLY A 20 4.199 25.268 -18.952 1.00 0.00 H new ATOM 343 N CYS A 21 5.799 25.643 -17.047 1.00 0.00 N ATOM 344 CA CYS A 21 6.620 26.031 -15.873 1.00 0.00 C ATOM 345 C CYS A 21 6.624 27.554 -15.650 1.00 0.00 C ATOM 346 O CYS A 21 7.309 28.047 -14.743 1.00 0.00 O ATOM 347 CB CYS A 21 8.065 25.534 -16.079 1.00 0.00 C ATOM 348 SG CYS A 21 8.813 26.056 -17.661 1.00 0.00 S ATOM 0 H CYS A 21 5.886 26.292 -17.829 1.00 0.00 H new ATOM 0 HA CYS A 21 6.181 25.570 -14.988 1.00 0.00 H new ATOM 0 HB2 CYS A 21 8.684 25.898 -15.259 1.00 0.00 H new ATOM 0 HB3 CYS A 21 8.075 24.445 -16.026 1.00 0.00 H new ATOM 353 N GLY A 22 5.873 28.297 -16.486 1.00 0.00 N ATOM 354 CA GLY A 22 5.824 29.762 -16.405 1.00 0.00 C ATOM 355 C GLY A 22 6.767 30.428 -17.393 1.00 0.00 C ATOM 356 O GLY A 22 6.472 31.522 -17.883 1.00 0.00 O ATOM 0 H GLY A 22 5.292 27.901 -17.225 1.00 0.00 H new ATOM 0 HA2 GLY A 22 4.805 30.100 -16.595 1.00 0.00 H new ATOM 0 HA3 GLY A 22 6.081 30.076 -15.393 1.00 0.00 H new ATOM 360 N ASN A 23 7.916 29.762 -17.657 1.00 0.00 N ATOM 361 CA ASN A 23 8.966 30.239 -18.581 1.00 0.00 C ATOM 362 C ASN A 23 8.392 30.630 -19.956 1.00 0.00 C ATOM 363 O ASN A 23 7.800 29.791 -20.649 1.00 0.00 O ATOM 364 CB ASN A 23 10.042 29.137 -18.798 1.00 0.00 C ATOM 365 CG ASN A 23 11.020 28.968 -17.640 1.00 0.00 C ATOM 366 OD1 ASN A 23 10.718 28.300 -16.646 1.00 0.00 O ATOM 367 ND2 ASN A 23 12.216 29.532 -17.793 1.00 0.00 N ATOM 0 H ASN A 23 8.140 28.865 -17.226 1.00 0.00 H new ATOM 0 HA ASN A 23 9.410 31.121 -18.119 1.00 0.00 H new ATOM 0 HB2 ASN A 23 9.539 28.186 -18.973 1.00 0.00 H new ATOM 0 HB3 ASN A 23 10.606 29.371 -19.701 1.00 0.00 H new ATOM 0 HD21 ASN A 23 12.928 29.421 -17.071 1.00 0.00 H new ATOM 0 HD22 ASN A 23 12.420 30.075 -18.632 1.00 0.00 H new ATOM 374 N GLU A 24 8.554 31.910 -20.320 1.00 0.00 N ATOM 375 CA GLU A 24 8.289 32.404 -21.677 1.00 0.00 C ATOM 376 C GLU A 24 9.257 31.714 -22.656 1.00 0.00 C ATOM 377 O GLU A 24 8.853 31.196 -23.699 1.00 0.00 O ATOM 378 CB GLU A 24 8.463 33.949 -21.707 1.00 0.00 C ATOM 379 CG GLU A 24 8.270 34.615 -23.088 1.00 0.00 C ATOM 380 CD GLU A 24 6.872 34.384 -23.692 1.00 0.00 C ATOM 381 OE1 GLU A 24 5.918 35.079 -23.282 1.00 0.00 O ATOM 382 OE2 GLU A 24 6.719 33.512 -24.580 1.00 0.00 O ATOM 0 H GLU A 24 8.874 32.635 -19.677 1.00 0.00 H new ATOM 0 HA GLU A 24 7.267 32.172 -21.976 1.00 0.00 H new ATOM 0 HB2 GLU A 24 7.753 34.390 -21.008 1.00 0.00 H new ATOM 0 HB3 GLU A 24 9.461 34.192 -21.343 1.00 0.00 H new ATOM 0 HG2 GLU A 24 8.443 35.687 -22.993 1.00 0.00 H new ATOM 0 HG3 GLU A 24 9.023 34.230 -23.776 1.00 0.00 H new ATOM 389 N ALA A 25 10.537 31.696 -22.267 1.00 0.00 N ATOM 390 CA ALA A 25 11.610 31.016 -22.995 1.00 0.00 C ATOM 391 C ALA A 25 12.031 29.743 -22.229 1.00 0.00 C ATOM 392 O ALA A 25 12.679 29.817 -21.174 1.00 0.00 O ATOM 393 CB ALA A 25 12.794 31.969 -23.185 1.00 0.00 C ATOM 0 H ALA A 25 10.861 32.164 -21.420 1.00 0.00 H new ATOM 0 HA ALA A 25 11.255 30.718 -23.982 1.00 0.00 H new ATOM 0 HB1 ALA A 25 13.589 31.458 -23.727 1.00 0.00 H new ATOM 0 HB2 ALA A 25 12.471 32.842 -23.752 1.00 0.00 H new ATOM 0 HB3 ALA A 25 13.165 32.287 -22.211 1.00 0.00 H new ATOM 399 N CYS A 26 11.589 28.588 -22.747 1.00 0.00 N ATOM 400 CA CYS A 26 11.976 27.249 -22.259 1.00 0.00 C ATOM 401 C CYS A 26 12.143 26.332 -23.467 1.00 0.00 C ATOM 402 O CYS A 26 11.312 26.342 -24.386 1.00 0.00 O ATOM 403 CB CYS A 26 10.911 26.692 -21.295 1.00 0.00 C ATOM 404 SG CYS A 26 11.298 25.086 -20.519 1.00 0.00 S ATOM 0 H CYS A 26 10.939 28.554 -23.533 1.00 0.00 H new ATOM 0 HA CYS A 26 12.914 27.311 -21.707 1.00 0.00 H new ATOM 0 HB2 CYS A 26 10.746 27.425 -20.505 1.00 0.00 H new ATOM 0 HB3 CYS A 26 9.972 26.593 -21.840 1.00 0.00 H new ATOM 409 N THR A 27 13.232 25.564 -23.467 1.00 0.00 N ATOM 410 CA THR A 27 13.639 24.736 -24.575 1.00 0.00 C ATOM 411 C THR A 27 13.557 23.259 -24.165 1.00 0.00 C ATOM 412 O THR A 27 14.530 22.667 -23.678 1.00 0.00 O ATOM 413 CB THR A 27 15.078 25.148 -25.017 1.00 0.00 C ATOM 414 OG1 THR A 27 15.110 26.560 -25.303 1.00 0.00 O ATOM 415 CG2 THR A 27 15.538 24.384 -26.252 1.00 0.00 C ATOM 0 H THR A 27 13.865 25.507 -22.669 1.00 0.00 H new ATOM 0 HA THR A 27 12.975 24.876 -25.428 1.00 0.00 H new ATOM 0 HB THR A 27 15.754 24.906 -24.197 1.00 0.00 H new ATOM 0 HG1 THR A 27 16.014 26.818 -25.579 1.00 0.00 H new ATOM 0 HG21 THR A 27 16.544 24.703 -26.523 1.00 0.00 H new ATOM 0 HG22 THR A 27 15.541 23.315 -26.038 1.00 0.00 H new ATOM 0 HG23 THR A 27 14.858 24.586 -27.079 1.00 0.00 H new ATOM 423 N ASN A 28 12.343 22.714 -24.278 1.00 0.00 N ATOM 424 CA ASN A 28 12.070 21.281 -24.076 1.00 0.00 C ATOM 425 C ASN A 28 10.808 20.888 -24.849 1.00 0.00 C ATOM 426 O ASN A 28 9.739 21.467 -24.647 1.00 0.00 O ATOM 427 CB ASN A 28 11.919 20.932 -22.568 1.00 0.00 C ATOM 428 CG ASN A 28 11.579 19.453 -22.272 1.00 0.00 C ATOM 429 OD1 ASN A 28 11.879 18.546 -23.054 1.00 0.00 O ATOM 430 ND2 ASN A 28 10.978 19.200 -21.120 1.00 0.00 N ATOM 0 H ASN A 28 11.512 23.256 -24.514 1.00 0.00 H new ATOM 0 HA ASN A 28 12.920 20.713 -24.454 1.00 0.00 H new ATOM 0 HB2 ASN A 28 12.848 21.185 -22.057 1.00 0.00 H new ATOM 0 HB3 ASN A 28 11.138 21.561 -22.141 1.00 0.00 H new ATOM 0 HD21 ASN A 28 10.753 18.239 -20.862 1.00 0.00 H new ATOM 0 HD22 ASN A 28 10.740 19.966 -20.490 1.00 0.00 H new ATOM 437 N GLU A 29 10.960 19.864 -25.696 1.00 0.00 N ATOM 438 CA GLU A 29 9.892 19.318 -26.566 1.00 0.00 C ATOM 439 C GLU A 29 8.735 18.681 -25.758 1.00 0.00 C ATOM 440 O GLU A 29 7.654 18.445 -26.302 1.00 0.00 O ATOM 441 CB GLU A 29 10.540 18.283 -27.521 1.00 0.00 C ATOM 442 CG GLU A 29 11.210 17.095 -26.796 1.00 0.00 C ATOM 443 CD GLU A 29 12.136 16.268 -27.697 1.00 0.00 C ATOM 444 OE1 GLU A 29 11.633 15.535 -28.570 1.00 0.00 O ATOM 445 OE2 GLU A 29 13.371 16.349 -27.533 1.00 0.00 O ATOM 0 H GLU A 29 11.848 19.374 -25.804 1.00 0.00 H new ATOM 0 HA GLU A 29 9.442 20.134 -27.132 1.00 0.00 H new ATOM 0 HB2 GLU A 29 9.776 17.899 -28.197 1.00 0.00 H new ATOM 0 HB3 GLU A 29 11.285 18.788 -28.136 1.00 0.00 H new ATOM 0 HG2 GLU A 29 11.783 17.473 -25.950 1.00 0.00 H new ATOM 0 HG3 GLU A 29 10.435 16.444 -26.391 1.00 0.00 H new ATOM 452 N PHE A 30 8.993 18.389 -24.468 1.00 0.00 N ATOM 453 CA PHE A 30 8.004 17.783 -23.550 1.00 0.00 C ATOM 454 C PHE A 30 7.401 18.821 -22.584 1.00 0.00 C ATOM 455 O PHE A 30 6.560 18.469 -21.752 1.00 0.00 O ATOM 456 CB PHE A 30 8.683 16.645 -22.751 1.00 0.00 C ATOM 457 CG PHE A 30 9.275 15.552 -23.637 1.00 0.00 C ATOM 458 CD1 PHE A 30 8.458 14.826 -24.508 1.00 0.00 C ATOM 459 CD2 PHE A 30 10.640 15.250 -23.601 1.00 0.00 C ATOM 460 CE1 PHE A 30 8.993 13.847 -25.324 1.00 0.00 C ATOM 461 CE2 PHE A 30 11.168 14.270 -24.413 1.00 0.00 C ATOM 462 CZ PHE A 30 10.342 13.563 -25.270 1.00 0.00 C ATOM 0 H PHE A 30 9.897 18.567 -24.030 1.00 0.00 H new ATOM 0 HA PHE A 30 7.184 17.385 -24.148 1.00 0.00 H new ATOM 0 HB2 PHE A 30 9.474 17.068 -22.131 1.00 0.00 H new ATOM 0 HB3 PHE A 30 7.953 16.199 -22.076 1.00 0.00 H new ATOM 0 HD1 PHE A 30 7.398 15.032 -24.544 1.00 0.00 H new ATOM 0 HD2 PHE A 30 11.288 15.792 -22.928 1.00 0.00 H new ATOM 0 HE1 PHE A 30 8.354 13.304 -26.005 1.00 0.00 H new ATOM 0 HE2 PHE A 30 12.226 14.054 -24.381 1.00 0.00 H new ATOM 0 HZ PHE A 30 10.755 12.787 -25.898 1.00 0.00 H new ATOM 472 N CYS A 31 7.831 20.090 -22.690 1.00 0.00 N ATOM 473 CA CYS A 31 7.366 21.171 -21.790 1.00 0.00 C ATOM 474 C CYS A 31 6.425 22.116 -22.544 1.00 0.00 C ATOM 475 O CYS A 31 6.697 22.465 -23.690 1.00 0.00 O ATOM 476 CB CYS A 31 8.563 21.950 -21.207 1.00 0.00 C ATOM 477 SG CYS A 31 8.125 22.947 -19.755 1.00 0.00 S ATOM 0 H CYS A 31 8.503 20.398 -23.392 1.00 0.00 H new ATOM 0 HA CYS A 31 6.820 20.721 -20.961 1.00 0.00 H new ATOM 0 HB2 CYS A 31 9.348 21.246 -20.933 1.00 0.00 H new ATOM 0 HB3 CYS A 31 8.974 22.602 -21.977 1.00 0.00 H new ATOM 482 N ALA A 32 5.328 22.536 -21.888 1.00 0.00 N ATOM 483 CA ALA A 32 4.294 23.376 -22.514 1.00 0.00 C ATOM 484 C ALA A 32 4.795 24.805 -22.710 1.00 0.00 C ATOM 485 O ALA A 32 5.633 25.271 -21.936 1.00 0.00 O ATOM 486 CB ALA A 32 3.000 23.346 -21.696 1.00 0.00 C ATOM 0 H ALA A 32 5.135 22.303 -20.914 1.00 0.00 H new ATOM 0 HA ALA A 32 4.074 22.966 -23.500 1.00 0.00 H new ATOM 0 HB1 ALA A 32 2.250 23.974 -22.178 1.00 0.00 H new ATOM 0 HB2 ALA A 32 2.631 22.322 -21.636 1.00 0.00 H new ATOM 0 HB3 ALA A 32 3.196 23.721 -20.691 1.00 0.00 H new ATOM 492 N SER A 33 4.283 25.458 -23.779 1.00 0.00 N ATOM 493 CA SER A 33 4.646 26.831 -24.198 1.00 0.00 C ATOM 494 C SER A 33 6.039 26.892 -24.874 1.00 0.00 C ATOM 495 O SER A 33 6.510 27.977 -25.229 1.00 0.00 O ATOM 496 CB SER A 33 4.526 27.834 -23.011 1.00 0.00 C ATOM 497 OG SER A 33 3.269 27.708 -22.360 1.00 0.00 O ATOM 0 H SER A 33 3.587 25.032 -24.391 1.00 0.00 H new ATOM 0 HA SER A 33 3.926 27.136 -24.957 1.00 0.00 H new ATOM 0 HB2 SER A 33 5.329 27.654 -22.296 1.00 0.00 H new ATOM 0 HB3 SER A 33 4.648 28.853 -23.378 1.00 0.00 H new ATOM 0 HG SER A 33 3.219 28.347 -21.618 1.00 0.00 H new ATOM 503 N CYS A 34 6.682 25.719 -25.073 1.00 0.00 N ATOM 504 CA CYS A 34 7.963 25.602 -25.790 1.00 0.00 C ATOM 505 C CYS A 34 7.718 25.491 -27.316 1.00 0.00 C ATOM 506 O CYS A 34 6.663 24.983 -27.721 1.00 0.00 O ATOM 507 CB CYS A 34 8.730 24.380 -25.257 1.00 0.00 C ATOM 508 SG CYS A 34 9.095 24.478 -23.489 1.00 0.00 S ATOM 0 H CYS A 34 6.322 24.826 -24.738 1.00 0.00 H new ATOM 0 HA CYS A 34 8.564 26.495 -25.618 1.00 0.00 H new ATOM 0 HB2 CYS A 34 8.146 23.481 -25.451 1.00 0.00 H new ATOM 0 HB3 CYS A 34 9.665 24.278 -25.808 1.00 0.00 H new ATOM 0 HG CYS A 34 10.070 23.667 -23.202 1.00 0.00 H new ATOM 514 N PRO A 35 8.689 25.970 -28.183 1.00 0.00 N ATOM 515 CA PRO A 35 8.526 26.002 -29.665 1.00 0.00 C ATOM 516 C PRO A 35 8.128 24.642 -30.284 1.00 0.00 C ATOM 517 O PRO A 35 7.190 24.555 -31.079 1.00 0.00 O ATOM 518 CB PRO A 35 9.928 26.446 -30.177 1.00 0.00 C ATOM 519 CG PRO A 35 10.528 27.208 -29.036 1.00 0.00 C ATOM 520 CD PRO A 35 10.018 26.526 -27.780 1.00 0.00 C ATOM 0 HA PRO A 35 7.712 26.668 -29.951 1.00 0.00 H new ATOM 0 HB2 PRO A 35 10.542 25.586 -30.445 1.00 0.00 H new ATOM 0 HB3 PRO A 35 9.845 27.068 -31.068 1.00 0.00 H new ATOM 0 HG2 PRO A 35 11.617 27.187 -29.079 1.00 0.00 H new ATOM 0 HG3 PRO A 35 10.228 28.256 -29.063 1.00 0.00 H new ATOM 0 HD2 PRO A 35 10.696 25.739 -27.450 1.00 0.00 H new ATOM 0 HD3 PRO A 35 9.922 27.231 -26.954 1.00 0.00 H new ATOM 528 N THR A 36 8.836 23.584 -29.864 1.00 0.00 N ATOM 529 CA THR A 36 8.713 22.228 -30.440 1.00 0.00 C ATOM 530 C THR A 36 7.627 21.379 -29.735 1.00 0.00 C ATOM 531 O THR A 36 7.569 20.153 -29.918 1.00 0.00 O ATOM 532 CB THR A 36 10.099 21.511 -30.361 1.00 0.00 C ATOM 533 OG1 THR A 36 10.530 21.411 -29.000 1.00 0.00 O ATOM 534 CG2 THR A 36 11.171 22.267 -31.170 1.00 0.00 C ATOM 0 H THR A 36 9.518 23.641 -29.108 1.00 0.00 H new ATOM 0 HA THR A 36 8.401 22.332 -31.479 1.00 0.00 H new ATOM 0 HB THR A 36 9.975 20.515 -30.786 1.00 0.00 H new ATOM 0 HG1 THR A 36 11.399 20.958 -28.964 1.00 0.00 H new ATOM 0 HG21 THR A 36 12.123 21.741 -31.093 1.00 0.00 H new ATOM 0 HG22 THR A 36 10.868 22.319 -32.216 1.00 0.00 H new ATOM 0 HG23 THR A 36 11.281 23.276 -30.774 1.00 0.00 H new ATOM 542 N PHE A 37 6.742 22.045 -28.968 1.00 0.00 N ATOM 543 CA PHE A 37 5.662 21.390 -28.212 1.00 0.00 C ATOM 544 C PHE A 37 4.289 21.733 -28.832 1.00 0.00 C ATOM 545 O PHE A 37 4.095 22.834 -29.362 1.00 0.00 O ATOM 546 CB PHE A 37 5.719 21.845 -26.729 1.00 0.00 C ATOM 547 CG PHE A 37 4.697 21.163 -25.816 1.00 0.00 C ATOM 548 CD1 PHE A 37 4.985 19.942 -25.213 1.00 0.00 C ATOM 549 CD2 PHE A 37 3.451 21.744 -25.557 1.00 0.00 C ATOM 550 CE1 PHE A 37 4.070 19.326 -24.390 1.00 0.00 C ATOM 551 CE2 PHE A 37 2.538 21.120 -24.731 1.00 0.00 C ATOM 552 CZ PHE A 37 2.851 19.918 -24.148 1.00 0.00 C ATOM 0 H PHE A 37 6.758 23.059 -28.856 1.00 0.00 H new ATOM 0 HA PHE A 37 5.795 20.309 -28.258 1.00 0.00 H new ATOM 0 HB2 PHE A 37 6.719 21.652 -26.341 1.00 0.00 H new ATOM 0 HB3 PHE A 37 5.563 22.923 -26.687 1.00 0.00 H new ATOM 0 HD1 PHE A 37 5.940 19.471 -25.394 1.00 0.00 H new ATOM 0 HD2 PHE A 37 3.200 22.692 -26.009 1.00 0.00 H new ATOM 0 HE1 PHE A 37 4.309 18.377 -23.933 1.00 0.00 H new ATOM 0 HE2 PHE A 37 1.578 21.578 -24.544 1.00 0.00 H new ATOM 0 HZ PHE A 37 2.138 19.434 -23.497 1.00 0.00 H new ATOM 562 N LEU A 38 3.350 20.772 -28.755 1.00 0.00 N ATOM 563 CA LEU A 38 1.935 20.946 -29.152 1.00 0.00 C ATOM 564 C LEU A 38 1.038 20.464 -28.005 1.00 0.00 C ATOM 565 O LEU A 38 1.334 19.435 -27.380 1.00 0.00 O ATOM 566 CB LEU A 38 1.630 20.147 -30.449 1.00 0.00 C ATOM 567 CG LEU A 38 2.375 20.631 -31.738 1.00 0.00 C ATOM 568 CD1 LEU A 38 2.151 19.667 -32.928 1.00 0.00 C ATOM 569 CD2 LEU A 38 1.971 22.084 -32.107 1.00 0.00 C ATOM 0 H LEU A 38 3.554 19.834 -28.409 1.00 0.00 H new ATOM 0 HA LEU A 38 1.740 21.999 -29.354 1.00 0.00 H new ATOM 0 HB2 LEU A 38 1.883 19.101 -30.277 1.00 0.00 H new ATOM 0 HB3 LEU A 38 0.557 20.189 -30.635 1.00 0.00 H new ATOM 0 HG LEU A 38 3.442 20.626 -31.516 1.00 0.00 H new ATOM 0 HD11 LEU A 38 2.685 20.039 -33.803 1.00 0.00 H new ATOM 0 HD12 LEU A 38 2.525 18.676 -32.669 1.00 0.00 H new ATOM 0 HD13 LEU A 38 1.086 19.606 -33.151 1.00 0.00 H new ATOM 0 HD21 LEU A 38 2.504 22.393 -33.006 1.00 0.00 H new ATOM 0 HD22 LEU A 38 0.897 22.128 -32.289 1.00 0.00 H new ATOM 0 HD23 LEU A 38 2.228 22.753 -31.285 1.00 0.00 H new ATOM 581 N ARG A 39 -0.042 21.221 -27.729 1.00 0.00 N ATOM 582 CA ARG A 39 -0.960 20.931 -26.611 1.00 0.00 C ATOM 583 C ARG A 39 -1.744 19.632 -26.869 1.00 0.00 C ATOM 584 O ARG A 39 -2.501 19.529 -27.842 1.00 0.00 O ATOM 585 CB ARG A 39 -1.943 22.112 -26.370 1.00 0.00 C ATOM 586 CG ARG A 39 -1.279 23.422 -25.884 1.00 0.00 C ATOM 587 CD ARG A 39 -0.662 23.306 -24.477 1.00 0.00 C ATOM 588 NE ARG A 39 -0.084 24.592 -24.026 1.00 0.00 N ATOM 589 CZ ARG A 39 -0.053 25.017 -22.754 1.00 0.00 C ATOM 590 NH1 ARG A 39 -0.471 24.241 -21.771 1.00 0.00 N ATOM 591 NH2 ARG A 39 0.426 26.207 -22.459 1.00 0.00 N ATOM 0 H ARG A 39 -0.301 22.045 -28.271 1.00 0.00 H new ATOM 0 HA ARG A 39 -0.355 20.801 -25.714 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -2.478 22.315 -27.297 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -2.686 21.803 -25.634 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -0.502 23.712 -26.591 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -2.022 24.219 -25.883 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -1.426 22.982 -23.770 1.00 0.00 H new ATOM 0 HD3 ARG A 39 0.113 22.540 -24.481 1.00 0.00 H new ATOM 0 HE ARG A 39 0.322 25.201 -24.736 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -0.823 23.306 -21.974 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -0.442 24.577 -20.808 1.00 0.00 H new ATOM 0 HH21 ARG A 39 0.777 26.813 -23.200 1.00 0.00 H new ATOM 0 HH22 ARG A 39 0.446 26.523 -21.489 1.00 0.00 H new ATOM 605 N MET A 40 -1.529 18.644 -26.003 1.00 0.00 N ATOM 606 CA MET A 40 -2.251 17.357 -26.033 1.00 0.00 C ATOM 607 C MET A 40 -3.514 17.419 -25.144 1.00 0.00 C ATOM 608 O MET A 40 -3.657 18.328 -24.313 1.00 0.00 O ATOM 609 CB MET A 40 -1.318 16.201 -25.569 1.00 0.00 C ATOM 610 CG MET A 40 -0.594 16.449 -24.231 1.00 0.00 C ATOM 611 SD MET A 40 0.855 17.504 -24.393 1.00 0.00 S ATOM 612 CE MET A 40 1.966 16.458 -25.342 1.00 0.00 C ATOM 0 H MET A 40 -0.844 18.707 -25.250 1.00 0.00 H new ATOM 0 HA MET A 40 -2.563 17.163 -27.059 1.00 0.00 H new ATOM 0 HB2 MET A 40 -1.909 15.289 -25.482 1.00 0.00 H new ATOM 0 HB3 MET A 40 -0.571 16.024 -26.342 1.00 0.00 H new ATOM 0 HG2 MET A 40 -1.291 16.905 -23.528 1.00 0.00 H new ATOM 0 HG3 MET A 40 -0.293 15.492 -23.806 1.00 0.00 H new ATOM 0 HE1 MET A 40 2.998 16.741 -25.135 1.00 0.00 H new ATOM 0 HE2 MET A 40 1.813 15.416 -25.062 1.00 0.00 H new ATOM 0 HE3 MET A 40 1.762 16.582 -26.406 1.00 0.00 H new ATOM 622 N ASP A 41 -4.422 16.436 -25.337 1.00 0.00 N ATOM 623 CA ASP A 41 -5.619 16.234 -24.476 1.00 0.00 C ATOM 624 C ASP A 41 -5.176 15.820 -23.051 1.00 0.00 C ATOM 625 O ASP A 41 -4.034 15.391 -22.877 1.00 0.00 O ATOM 626 CB ASP A 41 -6.536 15.149 -25.119 1.00 0.00 C ATOM 627 CG ASP A 41 -7.841 14.888 -24.343 1.00 0.00 C ATOM 628 OD1 ASP A 41 -8.801 15.668 -24.493 1.00 0.00 O ATOM 629 OD2 ASP A 41 -7.903 13.913 -23.564 1.00 0.00 O ATOM 0 H ASP A 41 -4.349 15.757 -26.095 1.00 0.00 H new ATOM 0 HA ASP A 41 -6.183 17.163 -24.397 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -6.785 15.455 -26.135 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -5.978 14.216 -25.195 1.00 0.00 H new ATOM 634 N ASN A 42 -6.079 15.937 -22.045 1.00 0.00 N ATOM 635 CA ASN A 42 -5.752 15.637 -20.621 1.00 0.00 C ATOM 636 C ASN A 42 -5.384 14.147 -20.431 1.00 0.00 C ATOM 637 O ASN A 42 -4.496 13.818 -19.643 1.00 0.00 O ATOM 638 CB ASN A 42 -6.922 16.043 -19.662 1.00 0.00 C ATOM 639 CG ASN A 42 -8.126 15.091 -19.721 1.00 0.00 C ATOM 640 OD1 ASN A 42 -9.028 15.249 -20.544 1.00 0.00 O ATOM 641 ND2 ASN A 42 -8.142 14.085 -18.855 1.00 0.00 N ATOM 0 H ASN A 42 -7.043 16.238 -22.191 1.00 0.00 H new ATOM 0 HA ASN A 42 -4.882 16.238 -20.359 1.00 0.00 H new ATOM 0 HB2 ASN A 42 -6.547 16.077 -18.639 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -7.254 17.050 -19.914 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -8.915 13.419 -18.861 1.00 0.00 H new ATOM 0 HD22 ASN A 42 -7.381 13.978 -18.184 1.00 0.00 H new ATOM 648 N ASN A 43 -6.081 13.263 -21.175 1.00 0.00 N ATOM 649 CA ASN A 43 -5.848 11.806 -21.144 1.00 0.00 C ATOM 650 C ASN A 43 -4.556 11.457 -21.893 1.00 0.00 C ATOM 651 O ASN A 43 -3.831 10.545 -21.496 1.00 0.00 O ATOM 652 CB ASN A 43 -7.052 11.050 -21.766 1.00 0.00 C ATOM 653 CG ASN A 43 -8.347 11.236 -20.969 1.00 0.00 C ATOM 654 OD1 ASN A 43 -8.623 10.486 -20.034 1.00 0.00 O ATOM 655 ND2 ASN A 43 -9.151 12.225 -21.326 1.00 0.00 N ATOM 0 H ASN A 43 -6.824 13.542 -21.816 1.00 0.00 H new ATOM 0 HA ASN A 43 -5.744 11.495 -20.105 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -7.206 11.399 -22.787 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -6.817 9.987 -21.825 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -10.024 12.380 -20.822 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -8.898 12.832 -22.105 1.00 0.00 H new ATOM 662 N ALA A 44 -4.286 12.203 -22.980 1.00 0.00 N ATOM 663 CA ALA A 44 -3.056 12.052 -23.779 1.00 0.00 C ATOM 664 C ALA A 44 -1.825 12.495 -22.965 1.00 0.00 C ATOM 665 O ALA A 44 -0.762 11.885 -23.052 1.00 0.00 O ATOM 666 CB ALA A 44 -3.174 12.851 -25.087 1.00 0.00 C ATOM 0 H ALA A 44 -4.914 12.927 -23.329 1.00 0.00 H new ATOM 0 HA ALA A 44 -2.926 11.000 -24.033 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -2.260 12.733 -25.669 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -4.022 12.482 -25.664 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -3.323 13.906 -24.857 1.00 0.00 H new ATOM 672 N ALA A 45 -2.021 13.552 -22.152 1.00 0.00 N ATOM 673 CA ALA A 45 -0.999 14.110 -21.250 1.00 0.00 C ATOM 674 C ALA A 45 -0.793 13.201 -20.039 1.00 0.00 C ATOM 675 O ALA A 45 0.288 13.175 -19.470 1.00 0.00 O ATOM 676 CB ALA A 45 -1.411 15.514 -20.789 1.00 0.00 C ATOM 0 H ALA A 45 -2.910 14.049 -22.104 1.00 0.00 H new ATOM 0 HA ALA A 45 -0.058 14.176 -21.796 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -0.648 15.917 -20.123 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -1.516 16.166 -21.656 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -2.362 15.459 -20.260 1.00 0.00 H new ATOM 682 N ALA A 46 -1.862 12.488 -19.644 1.00 0.00 N ATOM 683 CA ALA A 46 -1.816 11.500 -18.559 1.00 0.00 C ATOM 684 C ALA A 46 -0.927 10.309 -18.960 1.00 0.00 C ATOM 685 O ALA A 46 -0.007 9.938 -18.222 1.00 0.00 O ATOM 686 CB ALA A 46 -3.238 11.048 -18.187 1.00 0.00 C ATOM 0 H ALA A 46 -2.783 12.583 -20.071 1.00 0.00 H new ATOM 0 HA ALA A 46 -1.374 11.960 -17.675 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -3.188 10.316 -17.381 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -3.819 11.910 -17.859 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -3.716 10.598 -19.057 1.00 0.00 H new ATOM 692 N ILE A 47 -1.188 9.762 -20.165 1.00 0.00 N ATOM 693 CA ILE A 47 -0.389 8.674 -20.758 1.00 0.00 C ATOM 694 C ILE A 47 1.069 9.126 -20.933 1.00 0.00 C ATOM 695 O ILE A 47 1.994 8.432 -20.506 1.00 0.00 O ATOM 696 CB ILE A 47 -0.972 8.212 -22.155 1.00 0.00 C ATOM 697 CG1 ILE A 47 -2.427 7.643 -22.001 1.00 0.00 C ATOM 698 CG2 ILE A 47 -0.035 7.184 -22.860 1.00 0.00 C ATOM 699 CD1 ILE A 47 -2.549 6.433 -21.081 1.00 0.00 C ATOM 0 H ILE A 47 -1.963 10.065 -20.755 1.00 0.00 H new ATOM 0 HA ILE A 47 -0.433 7.825 -20.076 1.00 0.00 H new ATOM 0 HB ILE A 47 -1.023 9.094 -22.794 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -3.073 8.435 -21.623 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -2.801 7.370 -22.988 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -0.470 6.891 -23.816 1.00 0.00 H new ATOM 0 HG22 ILE A 47 0.941 7.638 -23.029 1.00 0.00 H new ATOM 0 HG23 ILE A 47 0.079 6.303 -22.228 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -3.590 6.112 -21.038 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -1.934 5.620 -21.466 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -2.210 6.701 -20.080 1.00 0.00 H new ATOM 711 N LYS A 48 1.240 10.329 -21.527 1.00 0.00 N ATOM 712 CA LYS A 48 2.560 10.890 -21.856 1.00 0.00 C ATOM 713 C LYS A 48 3.376 11.136 -20.578 1.00 0.00 C ATOM 714 O LYS A 48 4.567 10.906 -20.571 1.00 0.00 O ATOM 715 CB LYS A 48 2.415 12.205 -22.685 1.00 0.00 C ATOM 716 CG LYS A 48 3.709 12.690 -23.379 1.00 0.00 C ATOM 717 CD LYS A 48 4.218 11.676 -24.424 1.00 0.00 C ATOM 718 CE LYS A 48 5.427 12.191 -25.218 1.00 0.00 C ATOM 719 NZ LYS A 48 5.845 11.220 -26.265 1.00 0.00 N ATOM 0 H LYS A 48 0.463 10.935 -21.790 1.00 0.00 H new ATOM 0 HA LYS A 48 3.096 10.165 -22.468 1.00 0.00 H new ATOM 0 HB2 LYS A 48 1.648 12.054 -23.445 1.00 0.00 H new ATOM 0 HB3 LYS A 48 2.058 12.995 -22.024 1.00 0.00 H new ATOM 0 HG2 LYS A 48 3.523 13.648 -23.864 1.00 0.00 H new ATOM 0 HG3 LYS A 48 4.482 12.857 -22.629 1.00 0.00 H new ATOM 0 HD2 LYS A 48 4.489 10.748 -23.920 1.00 0.00 H new ATOM 0 HD3 LYS A 48 3.410 11.439 -25.116 1.00 0.00 H new ATOM 0 HE2 LYS A 48 5.179 13.145 -25.683 1.00 0.00 H new ATOM 0 HE3 LYS A 48 6.259 12.375 -24.538 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 6.664 11.599 -26.783 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 6.105 10.318 -25.818 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 5.059 11.064 -26.927 1.00 0.00 H new ATOM 733 N ALA A 49 2.692 11.557 -19.488 1.00 0.00 N ATOM 734 CA ALA A 49 3.327 11.801 -18.168 1.00 0.00 C ATOM 735 C ALA A 49 3.938 10.511 -17.606 1.00 0.00 C ATOM 736 O ALA A 49 5.056 10.522 -17.077 1.00 0.00 O ATOM 737 CB ALA A 49 2.311 12.391 -17.173 1.00 0.00 C ATOM 0 H ALA A 49 1.688 11.737 -19.497 1.00 0.00 H new ATOM 0 HA ALA A 49 4.129 12.525 -18.312 1.00 0.00 H new ATOM 0 HB1 ALA A 49 2.799 12.561 -16.213 1.00 0.00 H new ATOM 0 HB2 ALA A 49 1.930 13.336 -17.559 1.00 0.00 H new ATOM 0 HB3 ALA A 49 1.484 11.693 -17.041 1.00 0.00 H new ATOM 743 N LEU A 50 3.187 9.401 -17.759 1.00 0.00 N ATOM 744 CA LEU A 50 3.638 8.056 -17.357 1.00 0.00 C ATOM 745 C LEU A 50 4.794 7.564 -18.245 1.00 0.00 C ATOM 746 O LEU A 50 5.702 6.896 -17.746 1.00 0.00 O ATOM 747 CB LEU A 50 2.455 7.029 -17.385 1.00 0.00 C ATOM 748 CG LEU A 50 1.618 6.879 -16.072 1.00 0.00 C ATOM 749 CD1 LEU A 50 2.502 6.394 -14.898 1.00 0.00 C ATOM 750 CD2 LEU A 50 0.873 8.178 -15.717 1.00 0.00 C ATOM 0 H LEU A 50 2.251 9.414 -18.165 1.00 0.00 H new ATOM 0 HA LEU A 50 4.003 8.130 -16.333 1.00 0.00 H new ATOM 0 HB2 LEU A 50 1.777 7.314 -18.189 1.00 0.00 H new ATOM 0 HB3 LEU A 50 2.861 6.051 -17.642 1.00 0.00 H new ATOM 0 HG LEU A 50 0.861 6.116 -16.254 1.00 0.00 H new ATOM 0 HD11 LEU A 50 1.893 6.299 -13.999 1.00 0.00 H new ATOM 0 HD12 LEU A 50 2.937 5.426 -15.146 1.00 0.00 H new ATOM 0 HD13 LEU A 50 3.300 7.115 -14.721 1.00 0.00 H new ATOM 0 HD21 LEU A 50 0.304 8.032 -14.799 1.00 0.00 H new ATOM 0 HD22 LEU A 50 1.594 8.983 -15.573 1.00 0.00 H new ATOM 0 HD23 LEU A 50 0.193 8.441 -16.527 1.00 0.00 H new ATOM 762 N GLU A 51 4.748 7.889 -19.553 1.00 0.00 N ATOM 763 CA GLU A 51 5.787 7.467 -20.516 1.00 0.00 C ATOM 764 C GLU A 51 7.097 8.213 -20.279 1.00 0.00 C ATOM 765 O GLU A 51 8.168 7.618 -20.322 1.00 0.00 O ATOM 766 CB GLU A 51 5.323 7.651 -21.983 1.00 0.00 C ATOM 767 CG GLU A 51 4.084 6.818 -22.374 1.00 0.00 C ATOM 768 CD GLU A 51 4.189 5.325 -21.984 1.00 0.00 C ATOM 769 OE1 GLU A 51 4.979 4.586 -22.610 1.00 0.00 O ATOM 770 OE2 GLU A 51 3.492 4.889 -21.045 1.00 0.00 O ATOM 0 H GLU A 51 4.000 8.444 -19.968 1.00 0.00 H new ATOM 0 HA GLU A 51 5.958 6.404 -20.349 1.00 0.00 H new ATOM 0 HB2 GLU A 51 5.104 8.705 -22.151 1.00 0.00 H new ATOM 0 HB3 GLU A 51 6.146 7.387 -22.647 1.00 0.00 H new ATOM 0 HG2 GLU A 51 3.203 7.248 -21.897 1.00 0.00 H new ATOM 0 HG3 GLU A 51 3.932 6.893 -23.451 1.00 0.00 H new ATOM 777 N LEU A 52 6.988 9.511 -19.985 1.00 0.00 N ATOM 778 CA LEU A 52 8.145 10.367 -19.676 1.00 0.00 C ATOM 779 C LEU A 52 8.742 10.001 -18.311 1.00 0.00 C ATOM 780 O LEU A 52 9.937 10.197 -18.079 1.00 0.00 O ATOM 781 CB LEU A 52 7.744 11.863 -19.701 1.00 0.00 C ATOM 782 CG LEU A 52 7.175 12.409 -21.046 1.00 0.00 C ATOM 783 CD1 LEU A 52 6.833 13.912 -20.940 1.00 0.00 C ATOM 784 CD2 LEU A 52 8.122 12.115 -22.229 1.00 0.00 C ATOM 0 H LEU A 52 6.095 10.003 -19.953 1.00 0.00 H new ATOM 0 HA LEU A 52 8.902 10.199 -20.442 1.00 0.00 H new ATOM 0 HB2 LEU A 52 6.999 12.029 -18.923 1.00 0.00 H new ATOM 0 HB3 LEU A 52 8.620 12.455 -19.436 1.00 0.00 H new ATOM 0 HG LEU A 52 6.245 11.878 -21.249 1.00 0.00 H new ATOM 0 HD11 LEU A 52 6.439 14.264 -21.893 1.00 0.00 H new ATOM 0 HD12 LEU A 52 6.085 14.061 -20.161 1.00 0.00 H new ATOM 0 HD13 LEU A 52 7.733 14.473 -20.691 1.00 0.00 H new ATOM 0 HD21 LEU A 52 7.690 12.511 -23.148 1.00 0.00 H new ATOM 0 HD22 LEU A 52 9.087 12.588 -22.049 1.00 0.00 H new ATOM 0 HD23 LEU A 52 8.258 11.038 -22.327 1.00 0.00 H new ATOM 796 N TYR A 53 7.885 9.479 -17.413 1.00 0.00 N ATOM 797 CA TYR A 53 8.301 9.008 -16.084 1.00 0.00 C ATOM 798 C TYR A 53 9.148 7.728 -16.207 1.00 0.00 C ATOM 799 O TYR A 53 10.272 7.692 -15.704 1.00 0.00 O ATOM 800 CB TYR A 53 7.055 8.795 -15.167 1.00 0.00 C ATOM 801 CG TYR A 53 7.356 8.077 -13.837 1.00 0.00 C ATOM 802 CD1 TYR A 53 8.102 8.698 -12.829 1.00 0.00 C ATOM 803 CD2 TYR A 53 6.921 6.768 -13.609 1.00 0.00 C ATOM 804 CE1 TYR A 53 8.410 8.034 -11.656 1.00 0.00 C ATOM 805 CE2 TYR A 53 7.217 6.111 -12.437 1.00 0.00 C ATOM 806 CZ TYR A 53 7.962 6.743 -11.467 1.00 0.00 C ATOM 807 OH TYR A 53 8.287 6.066 -10.315 1.00 0.00 O ATOM 0 H TYR A 53 6.886 9.373 -17.591 1.00 0.00 H new ATOM 0 HA TYR A 53 8.926 9.770 -15.617 1.00 0.00 H new ATOM 0 HB2 TYR A 53 6.610 9.766 -14.949 1.00 0.00 H new ATOM 0 HB3 TYR A 53 6.310 8.219 -15.716 1.00 0.00 H new ATOM 0 HD1 TYR A 53 8.443 9.713 -12.970 1.00 0.00 H new ATOM 0 HD2 TYR A 53 6.341 6.263 -14.368 1.00 0.00 H new ATOM 0 HE1 TYR A 53 8.997 8.523 -10.893 1.00 0.00 H new ATOM 0 HE2 TYR A 53 6.866 5.102 -12.278 1.00 0.00 H new ATOM 0 HH TYR A 53 7.892 5.170 -10.340 1.00 0.00 H new ATOM 817 N LYS A 54 8.607 6.699 -16.901 1.00 0.00 N ATOM 818 CA LYS A 54 9.251 5.368 -17.020 1.00 0.00 C ATOM 819 C LYS A 54 10.612 5.451 -17.744 1.00 0.00 C ATOM 820 O LYS A 54 11.575 4.807 -17.327 1.00 0.00 O ATOM 821 CB LYS A 54 8.313 4.335 -17.729 1.00 0.00 C ATOM 822 CG LYS A 54 7.806 4.757 -19.119 1.00 0.00 C ATOM 823 CD LYS A 54 6.967 3.679 -19.848 1.00 0.00 C ATOM 824 CE LYS A 54 7.814 2.526 -20.405 1.00 0.00 C ATOM 825 NZ LYS A 54 6.981 1.511 -21.105 1.00 0.00 N ATOM 0 H LYS A 54 7.716 6.767 -17.392 1.00 0.00 H new ATOM 0 HA LYS A 54 9.434 5.017 -16.004 1.00 0.00 H new ATOM 0 HB2 LYS A 54 8.848 3.390 -17.826 1.00 0.00 H new ATOM 0 HB3 LYS A 54 7.452 4.150 -17.087 1.00 0.00 H new ATOM 0 HG2 LYS A 54 7.204 5.659 -19.014 1.00 0.00 H new ATOM 0 HG3 LYS A 54 8.662 5.016 -19.742 1.00 0.00 H new ATOM 0 HD2 LYS A 54 6.226 3.276 -19.157 1.00 0.00 H new ATOM 0 HD3 LYS A 54 6.419 4.146 -20.666 1.00 0.00 H new ATOM 0 HE2 LYS A 54 8.558 2.923 -21.095 1.00 0.00 H new ATOM 0 HE3 LYS A 54 8.358 2.049 -19.590 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 7.591 0.750 -21.466 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 6.287 1.113 -20.440 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 6.481 1.960 -21.899 1.00 0.00 H new ATOM 839 N ILE A 55 10.683 6.269 -18.814 1.00 0.00 N ATOM 840 CA ILE A 55 11.919 6.442 -19.614 1.00 0.00 C ATOM 841 C ILE A 55 12.876 7.449 -18.941 1.00 0.00 C ATOM 842 O ILE A 55 14.083 7.440 -19.222 1.00 0.00 O ATOM 843 CB ILE A 55 11.595 6.908 -21.095 1.00 0.00 C ATOM 844 CG1 ILE A 55 11.066 8.386 -21.150 1.00 0.00 C ATOM 845 CG2 ILE A 55 10.590 5.927 -21.769 1.00 0.00 C ATOM 846 CD1 ILE A 55 10.707 8.888 -22.543 1.00 0.00 C ATOM 0 H ILE A 55 9.895 6.824 -19.148 1.00 0.00 H new ATOM 0 HA ILE A 55 12.409 5.470 -19.663 1.00 0.00 H new ATOM 0 HB ILE A 55 12.530 6.887 -21.655 1.00 0.00 H new ATOM 0 HG12 ILE A 55 10.185 8.465 -20.513 1.00 0.00 H new ATOM 0 HG13 ILE A 55 11.825 9.044 -20.727 1.00 0.00 H new ATOM 0 HG21 ILE A 55 10.379 6.263 -22.784 1.00 0.00 H new ATOM 0 HG22 ILE A 55 11.023 4.927 -21.800 1.00 0.00 H new ATOM 0 HG23 ILE A 55 9.664 5.904 -21.195 1.00 0.00 H new ATOM 0 HD11 ILE A 55 10.352 9.917 -22.479 1.00 0.00 H new ATOM 0 HD12 ILE A 55 11.589 8.847 -23.183 1.00 0.00 H new ATOM 0 HD13 ILE A 55 9.923 8.259 -22.965 1.00 0.00 H new ATOM 858 N ASN A 56 12.310 8.295 -18.036 1.00 0.00 N ATOM 859 CA ASN A 56 12.992 9.453 -17.425 1.00 0.00 C ATOM 860 C ASN A 56 13.516 10.404 -18.519 1.00 0.00 C ATOM 861 O ASN A 56 14.712 10.431 -18.836 1.00 0.00 O ATOM 862 CB ASN A 56 14.102 9.032 -16.419 1.00 0.00 C ATOM 863 CG ASN A 56 13.540 8.428 -15.126 1.00 0.00 C ATOM 864 OD1 ASN A 56 13.330 7.219 -15.021 1.00 0.00 O ATOM 865 ND2 ASN A 56 13.279 9.267 -14.138 1.00 0.00 N ATOM 0 H ASN A 56 11.350 8.182 -17.710 1.00 0.00 H new ATOM 0 HA ASN A 56 12.257 9.997 -16.832 1.00 0.00 H new ATOM 0 HB2 ASN A 56 14.761 8.307 -16.896 1.00 0.00 H new ATOM 0 HB3 ASN A 56 14.711 9.902 -16.173 1.00 0.00 H new ATOM 0 HD21 ASN A 56 12.894 8.918 -13.261 1.00 0.00 H new ATOM 0 HD22 ASN A 56 13.463 10.264 -14.253 1.00 0.00 H new ATOM 872 N ALA A 57 12.572 11.129 -19.140 1.00 0.00 N ATOM 873 CA ALA A 57 12.858 12.133 -20.177 1.00 0.00 C ATOM 874 C ALA A 57 13.351 13.452 -19.547 1.00 0.00 C ATOM 875 O ALA A 57 13.720 13.486 -18.362 1.00 0.00 O ATOM 876 CB ALA A 57 11.596 12.353 -21.029 1.00 0.00 C ATOM 0 H ALA A 57 11.578 11.033 -18.934 1.00 0.00 H new ATOM 0 HA ALA A 57 13.659 11.769 -20.821 1.00 0.00 H new ATOM 0 HB1 ALA A 57 11.802 13.096 -21.799 1.00 0.00 H new ATOM 0 HB2 ALA A 57 11.306 11.413 -21.500 1.00 0.00 H new ATOM 0 HB3 ALA A 57 10.784 12.705 -20.393 1.00 0.00 H new ATOM 882 N LYS A 58 13.392 14.527 -20.356 1.00 0.00 N ATOM 883 CA LYS A 58 13.765 15.863 -19.880 1.00 0.00 C ATOM 884 C LYS A 58 12.665 16.406 -18.952 1.00 0.00 C ATOM 885 O LYS A 58 11.629 16.910 -19.413 1.00 0.00 O ATOM 886 CB LYS A 58 14.012 16.805 -21.083 1.00 0.00 C ATOM 887 CG LYS A 58 15.128 16.315 -22.040 1.00 0.00 C ATOM 888 CD LYS A 58 16.549 16.312 -21.402 1.00 0.00 C ATOM 889 CE LYS A 58 17.051 17.725 -21.046 1.00 0.00 C ATOM 890 NZ LYS A 58 17.212 18.592 -22.243 1.00 0.00 N ATOM 0 H LYS A 58 13.168 14.490 -21.350 1.00 0.00 H new ATOM 0 HA LYS A 58 14.692 15.805 -19.309 1.00 0.00 H new ATOM 0 HB2 LYS A 58 13.085 16.912 -21.646 1.00 0.00 H new ATOM 0 HB3 LYS A 58 14.275 17.795 -20.710 1.00 0.00 H new ATOM 0 HG2 LYS A 58 14.889 15.306 -22.375 1.00 0.00 H new ATOM 0 HG3 LYS A 58 15.139 16.951 -22.925 1.00 0.00 H new ATOM 0 HD2 LYS A 58 16.536 15.699 -20.501 1.00 0.00 H new ATOM 0 HD3 LYS A 58 17.251 15.846 -22.094 1.00 0.00 H new ATOM 0 HE2 LYS A 58 16.350 18.192 -20.355 1.00 0.00 H new ATOM 0 HE3 LYS A 58 18.006 17.647 -20.527 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 17.631 19.501 -21.960 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 17.836 18.123 -22.930 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 16.282 18.760 -22.678 1.00 0.00 H new ATOM 904 N LEU A 59 12.881 16.211 -17.645 1.00 0.00 N ATOM 905 CA LEU A 59 12.009 16.754 -16.598 1.00 0.00 C ATOM 906 C LEU A 59 12.329 18.232 -16.388 1.00 0.00 C ATOM 907 O LEU A 59 13.495 18.591 -16.249 1.00 0.00 O ATOM 908 CB LEU A 59 12.182 15.978 -15.263 1.00 0.00 C ATOM 909 CG LEU A 59 11.287 16.479 -14.074 1.00 0.00 C ATOM 910 CD1 LEU A 59 9.782 16.392 -14.428 1.00 0.00 C ATOM 911 CD2 LEU A 59 11.603 15.718 -12.762 1.00 0.00 C ATOM 0 H LEU A 59 13.667 15.671 -17.284 1.00 0.00 H new ATOM 0 HA LEU A 59 10.973 16.643 -16.918 1.00 0.00 H new ATOM 0 HB2 LEU A 59 11.963 14.926 -15.443 1.00 0.00 H new ATOM 0 HB3 LEU A 59 13.227 16.038 -14.960 1.00 0.00 H new ATOM 0 HG LEU A 59 11.527 17.529 -13.906 1.00 0.00 H new ATOM 0 HD11 LEU A 59 9.189 16.746 -13.585 1.00 0.00 H new ATOM 0 HD12 LEU A 59 9.577 17.012 -15.301 1.00 0.00 H new ATOM 0 HD13 LEU A 59 9.519 15.357 -14.648 1.00 0.00 H new ATOM 0 HD21 LEU A 59 10.964 16.092 -11.962 1.00 0.00 H new ATOM 0 HD22 LEU A 59 11.419 14.653 -12.906 1.00 0.00 H new ATOM 0 HD23 LEU A 59 12.648 15.873 -12.494 1.00 0.00 H new ATOM 923 N CYS A 60 11.300 19.078 -16.357 1.00 0.00 N ATOM 924 CA CYS A 60 11.480 20.523 -16.216 1.00 0.00 C ATOM 925 C CYS A 60 11.301 20.949 -14.751 1.00 0.00 C ATOM 926 O CYS A 60 10.177 21.227 -14.294 1.00 0.00 O ATOM 927 CB CYS A 60 10.530 21.304 -17.137 1.00 0.00 C ATOM 928 SG CYS A 60 10.966 23.062 -17.243 1.00 0.00 S ATOM 0 H CYS A 60 10.326 18.785 -16.428 1.00 0.00 H new ATOM 0 HA CYS A 60 12.498 20.763 -16.522 1.00 0.00 H new ATOM 0 HB2 CYS A 60 10.552 20.865 -18.135 1.00 0.00 H new ATOM 0 HB3 CYS A 60 9.509 21.207 -16.769 1.00 0.00 H new ATOM 933 N ASP A 61 12.415 20.918 -14.006 1.00 0.00 N ATOM 934 CA ASP A 61 12.514 21.525 -12.672 1.00 0.00 C ATOM 935 C ASP A 61 12.598 23.061 -12.831 1.00 0.00 C ATOM 936 O ASP A 61 13.155 23.529 -13.831 1.00 0.00 O ATOM 937 CB ASP A 61 13.779 20.998 -11.946 1.00 0.00 C ATOM 938 CG ASP A 61 13.746 19.476 -11.719 1.00 0.00 C ATOM 939 OD1 ASP A 61 13.988 18.715 -12.682 1.00 0.00 O ATOM 940 OD2 ASP A 61 13.481 19.032 -10.584 1.00 0.00 O ATOM 0 H ASP A 61 13.277 20.468 -14.314 1.00 0.00 H new ATOM 0 HA ASP A 61 11.638 21.263 -12.079 1.00 0.00 H new ATOM 0 HB2 ASP A 61 14.662 21.254 -12.532 1.00 0.00 H new ATOM 0 HB3 ASP A 61 13.877 21.502 -10.985 1.00 0.00 H new ATOM 945 N PRO A 62 12.045 23.874 -11.873 1.00 0.00 N ATOM 946 CA PRO A 62 12.189 25.349 -11.926 1.00 0.00 C ATOM 947 C PRO A 62 13.661 25.758 -11.671 1.00 0.00 C ATOM 948 O PRO A 62 14.167 25.608 -10.554 1.00 0.00 O ATOM 949 CB PRO A 62 11.230 25.845 -10.803 1.00 0.00 C ATOM 950 CG PRO A 62 11.113 24.684 -9.856 1.00 0.00 C ATOM 951 CD PRO A 62 11.223 23.437 -10.713 1.00 0.00 C ATOM 0 HA PRO A 62 11.939 25.782 -12.894 1.00 0.00 H new ATOM 0 HB2 PRO A 62 11.631 26.726 -10.301 1.00 0.00 H new ATOM 0 HB3 PRO A 62 10.257 26.124 -11.208 1.00 0.00 H new ATOM 0 HG2 PRO A 62 11.902 24.712 -9.104 1.00 0.00 H new ATOM 0 HG3 PRO A 62 10.163 24.709 -9.323 1.00 0.00 H new ATOM 0 HD2 PRO A 62 11.699 22.620 -10.171 1.00 0.00 H new ATOM 0 HD3 PRO A 62 10.242 23.081 -11.029 1.00 0.00 H new ATOM 959 N HIS A 63 14.346 26.223 -12.734 1.00 0.00 N ATOM 960 CA HIS A 63 15.770 26.614 -12.688 1.00 0.00 C ATOM 961 C HIS A 63 15.884 28.150 -12.528 1.00 0.00 C ATOM 962 O HIS A 63 15.615 28.873 -13.494 1.00 0.00 O ATOM 963 CB HIS A 63 16.499 26.153 -13.986 1.00 0.00 C ATOM 964 CG HIS A 63 16.524 24.658 -14.210 1.00 0.00 C ATOM 965 ND1 HIS A 63 17.208 23.791 -13.390 1.00 0.00 N ATOM 966 CD2 HIS A 63 15.945 23.878 -15.162 1.00 0.00 C ATOM 967 CE1 HIS A 63 17.058 22.558 -13.823 1.00 0.00 C ATOM 968 NE2 HIS A 63 16.295 22.584 -14.893 1.00 0.00 N ATOM 0 H HIS A 63 13.924 26.339 -13.656 1.00 0.00 H new ATOM 0 HA HIS A 63 16.244 26.130 -11.834 1.00 0.00 H new ATOM 0 HB2 HIS A 63 16.017 26.625 -14.842 1.00 0.00 H new ATOM 0 HB3 HIS A 63 17.526 26.518 -13.957 1.00 0.00 H new ATOM 0 HD2 HIS A 63 15.325 24.217 -15.978 1.00 0.00 H new ATOM 0 HE1 HIS A 63 17.489 21.674 -13.375 1.00 0.00 H new ATOM 0 HE2 HIS A 63 16.010 21.769 -15.436 1.00 0.00 H new ATOM 977 N PRO A 64 16.241 28.679 -11.313 1.00 0.00 N ATOM 978 CA PRO A 64 16.495 30.130 -11.107 1.00 0.00 C ATOM 979 C PRO A 64 17.804 30.577 -11.817 1.00 0.00 C ATOM 980 O PRO A 64 17.724 31.227 -12.884 1.00 0.00 O ATOM 981 CB PRO A 64 16.577 30.272 -9.549 1.00 0.00 C ATOM 982 CG PRO A 64 16.033 28.976 -9.010 1.00 0.00 C ATOM 983 CD PRO A 64 16.390 27.935 -10.045 1.00 0.00 C ATOM 984 OXT PRO A 64 18.907 30.205 -11.350 1.00 0.00 O ATOM 0 HA PRO A 64 15.722 30.769 -11.534 1.00 0.00 H new ATOM 0 HB2 PRO A 64 17.604 30.436 -9.221 1.00 0.00 H new ATOM 0 HB3 PRO A 64 15.991 31.122 -9.199 1.00 0.00 H new ATOM 0 HG2 PRO A 64 16.474 28.736 -8.042 1.00 0.00 H new ATOM 0 HG3 PRO A 64 14.954 29.032 -8.864 1.00 0.00 H new ATOM 0 HD2 PRO A 64 17.405 27.561 -9.911 1.00 0.00 H new ATOM 0 HD3 PRO A 64 15.724 27.073 -10.000 1.00 0.00 H new TER 992 PRO A 64 HETATM 993 ZN ZN A 65 9.809 24.303 -18.833 1.00 0.00 ZN