USER MOD reduce.3.24.130724 H: found=0, std=0, add=309, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 310 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 23 ASN : amide:sc= -1.12 X(o=-1.1,f=-0.87!) USER MOD Set 1.2: A 25 GLN : amide:sc= 0 X(o=-1.1,f=-0.87) USER MOD Single : A 9 LYS NZ :NH3+ -177:sc= 0.968 (180deg=0.956) USER MOD Single : A 12 SER OG : rot 180:sc= -0.0412 USER MOD Single : A 15 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 37 ASN : amide:sc= -1.12 X(o=-1.1,f=-0.83!) USER MOD Single : A 38 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 43 TYR OH : rot -106:sc= -4.45! USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 63 N ALA A 5 -1.739 6.520 -12.313 1.00 0.00 N ATOM 64 CA ALA A 5 -1.550 5.265 -11.573 1.00 0.00 C ATOM 65 C ALA A 5 -1.933 5.550 -10.146 1.00 0.00 C ATOM 66 O ALA A 5 -1.195 6.127 -9.371 1.00 0.00 O ATOM 67 CB ALA A 5 -0.097 4.795 -11.663 1.00 0.00 C ATOM 0 HA ALA A 5 -2.164 4.467 -11.991 1.00 0.00 H new ATOM 0 HB1 ALA A 5 0.019 3.864 -11.108 1.00 0.00 H new ATOM 0 HB2 ALA A 5 0.168 4.630 -12.707 1.00 0.00 H new ATOM 0 HB3 ALA A 5 0.558 5.555 -11.238 1.00 0.00 H new ATOM 73 N CYS A 6 -3.123 5.197 -9.832 1.00 0.00 N ATOM 74 CA CYS A 6 -3.664 5.477 -8.489 1.00 0.00 C ATOM 75 C CYS A 6 -4.380 4.240 -7.941 1.00 0.00 C ATOM 76 O CYS A 6 -3.765 3.385 -7.334 1.00 0.00 O ATOM 77 CB CYS A 6 -4.652 6.631 -8.646 1.00 0.00 C ATOM 78 SG CYS A 6 -5.389 7.050 -7.051 1.00 0.00 S ATOM 0 H CYS A 6 -3.765 4.714 -10.460 1.00 0.00 H new ATOM 0 HA CYS A 6 -2.868 5.735 -7.791 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -4.142 7.502 -9.058 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -5.434 6.355 -9.354 1.00 0.00 H new ATOM 83 N GLY A 7 -5.657 4.114 -8.162 1.00 0.00 N ATOM 84 CA GLY A 7 -6.372 2.917 -7.655 1.00 0.00 C ATOM 85 C GLY A 7 -5.675 1.703 -8.230 1.00 0.00 C ATOM 86 O GLY A 7 -5.477 0.701 -7.570 1.00 0.00 O ATOM 0 H GLY A 7 -6.233 4.786 -8.670 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -6.354 2.891 -6.565 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -7.419 2.938 -7.956 1.00 0.00 H new ATOM 90 N ARG A 8 -5.280 1.803 -9.463 1.00 0.00 N ATOM 91 CA ARG A 8 -4.576 0.682 -10.105 1.00 0.00 C ATOM 92 C ARG A 8 -3.232 0.485 -9.409 1.00 0.00 C ATOM 93 O ARG A 8 -2.885 -0.596 -8.979 1.00 0.00 O ATOM 94 CB ARG A 8 -4.342 1.016 -11.575 1.00 0.00 C ATOM 95 CG ARG A 8 -3.990 -0.255 -12.335 1.00 0.00 C ATOM 96 CD ARG A 8 -2.650 -0.803 -11.839 1.00 0.00 C ATOM 97 NE ARG A 8 -2.068 -1.703 -12.874 1.00 0.00 N ATOM 98 CZ ARG A 8 -2.722 -2.766 -13.256 1.00 0.00 C ATOM 99 NH1 ARG A 8 -3.306 -3.525 -12.369 1.00 0.00 N ATOM 100 NH2 ARG A 8 -2.791 -3.072 -14.522 1.00 0.00 N ATOM 0 H ARG A 8 -5.419 2.623 -10.053 1.00 0.00 H new ATOM 0 HA ARG A 8 -5.170 -0.229 -10.029 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -5.235 1.472 -12.002 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -3.536 1.744 -11.670 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -4.772 -1.001 -12.195 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -3.935 -0.047 -13.404 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -1.965 0.018 -11.629 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -2.791 -1.348 -10.905 1.00 0.00 H new ATOM 0 HE ARG A 8 -1.159 -1.489 -13.284 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -3.251 -3.287 -11.379 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -3.817 -4.356 -12.666 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -2.333 -2.480 -15.215 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -3.303 -3.903 -14.819 1.00 0.00 H new ATOM 114 N LYS A 9 -2.479 1.540 -9.296 1.00 0.00 N ATOM 115 CA LYS A 9 -1.150 1.455 -8.630 1.00 0.00 C ATOM 116 C LYS A 9 -1.292 0.713 -7.303 1.00 0.00 C ATOM 117 O LYS A 9 -0.431 -0.048 -6.913 1.00 0.00 O ATOM 118 CB LYS A 9 -0.623 2.868 -8.379 1.00 0.00 C ATOM 119 CG LYS A 9 0.535 2.824 -7.380 1.00 0.00 C ATOM 120 CD LYS A 9 1.283 4.158 -7.411 1.00 0.00 C ATOM 121 CE LYS A 9 2.431 4.125 -6.401 1.00 0.00 C ATOM 122 NZ LYS A 9 1.884 4.256 -5.021 1.00 0.00 N ATOM 0 H LYS A 9 -2.729 2.467 -9.640 1.00 0.00 H new ATOM 0 HA LYS A 9 -0.451 0.915 -9.269 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -0.289 3.312 -9.317 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -1.423 3.500 -7.994 1.00 0.00 H new ATOM 0 HG2 LYS A 9 0.157 2.630 -6.376 1.00 0.00 H new ATOM 0 HG3 LYS A 9 1.214 2.008 -7.629 1.00 0.00 H new ATOM 0 HD2 LYS A 9 1.671 4.346 -8.412 1.00 0.00 H new ATOM 0 HD3 LYS A 9 0.601 4.975 -7.175 1.00 0.00 H new ATOM 0 HE2 LYS A 9 2.986 3.192 -6.496 1.00 0.00 H new ATOM 0 HE3 LYS A 9 3.131 4.935 -6.604 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 2.668 4.285 -4.338 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 1.330 5.133 -4.949 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 1.272 3.442 -4.811 1.00 0.00 H new ATOM 136 N LEU A 10 -2.374 0.925 -6.606 1.00 0.00 N ATOM 137 CA LEU A 10 -2.568 0.231 -5.313 1.00 0.00 C ATOM 138 C LEU A 10 -2.562 -1.276 -5.548 1.00 0.00 C ATOM 139 O LEU A 10 -1.824 -2.010 -4.923 1.00 0.00 O ATOM 140 CB LEU A 10 -3.911 0.657 -4.723 1.00 0.00 C ATOM 141 CG LEU A 10 -3.729 1.917 -3.874 1.00 0.00 C ATOM 142 CD1 LEU A 10 -2.590 1.700 -2.881 1.00 0.00 C ATOM 143 CD2 LEU A 10 -3.391 3.104 -4.782 1.00 0.00 C ATOM 0 H LEU A 10 -3.131 1.551 -6.881 1.00 0.00 H new ATOM 0 HA LEU A 10 -1.766 0.490 -4.622 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -4.626 0.847 -5.523 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -4.322 -0.147 -4.113 1.00 0.00 H new ATOM 0 HG LEU A 10 -4.652 2.125 -3.333 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -2.459 2.597 -2.276 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -2.828 0.856 -2.233 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -1.668 1.492 -3.424 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -3.262 4.001 -4.176 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -2.468 2.896 -5.324 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -4.202 3.261 -5.493 1.00 0.00 H new ATOM 155 N ILE A 11 -3.374 -1.745 -6.452 1.00 0.00 N ATOM 156 CA ILE A 11 -3.413 -3.201 -6.729 1.00 0.00 C ATOM 157 C ILE A 11 -2.209 -3.586 -7.586 1.00 0.00 C ATOM 158 O ILE A 11 -1.843 -4.738 -7.668 1.00 0.00 O ATOM 159 CB ILE A 11 -4.695 -3.530 -7.485 1.00 0.00 C ATOM 160 CG1 ILE A 11 -4.665 -4.993 -7.915 1.00 0.00 C ATOM 161 CG2 ILE A 11 -4.790 -2.641 -8.725 1.00 0.00 C ATOM 162 CD1 ILE A 11 -4.292 -5.872 -6.720 1.00 0.00 C ATOM 0 H ILE A 11 -4.013 -1.179 -7.011 1.00 0.00 H new ATOM 0 HA ILE A 11 -3.385 -3.755 -5.791 1.00 0.00 H new ATOM 0 HB ILE A 11 -5.557 -3.355 -6.841 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -5.639 -5.288 -8.306 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -3.943 -5.131 -8.720 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -5.706 -2.873 -9.269 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -4.803 -1.594 -8.422 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -3.929 -2.822 -9.369 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -4.271 -6.917 -7.029 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -3.308 -5.584 -6.349 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -5.030 -5.743 -5.929 1.00 0.00 H new ATOM 174 N SER A 12 -1.594 -2.631 -8.229 1.00 0.00 N ATOM 175 CA SER A 12 -0.420 -2.955 -9.086 1.00 0.00 C ATOM 176 C SER A 12 0.802 -3.228 -8.208 1.00 0.00 C ATOM 177 O SER A 12 1.381 -4.295 -8.252 1.00 0.00 O ATOM 178 CB SER A 12 -0.131 -1.777 -10.014 1.00 0.00 C ATOM 179 OG SER A 12 1.274 -1.601 -10.134 1.00 0.00 O ATOM 0 H SER A 12 -1.853 -1.645 -8.198 1.00 0.00 H new ATOM 0 HA SER A 12 -0.639 -3.843 -9.680 1.00 0.00 H new ATOM 0 HB2 SER A 12 -0.571 -1.957 -10.995 1.00 0.00 H new ATOM 0 HB3 SER A 12 -0.590 -0.870 -9.621 1.00 0.00 H new ATOM 0 HG SER A 12 1.459 -0.846 -10.731 1.00 0.00 H new ATOM 185 N LEU A 13 1.210 -2.278 -7.417 1.00 0.00 N ATOM 186 CA LEU A 13 2.395 -2.505 -6.558 1.00 0.00 C ATOM 187 C LEU A 13 2.130 -3.689 -5.626 1.00 0.00 C ATOM 188 O LEU A 13 3.023 -4.455 -5.315 1.00 0.00 O ATOM 189 CB LEU A 13 2.711 -1.221 -5.773 1.00 0.00 C ATOM 190 CG LEU A 13 2.071 -1.242 -4.381 1.00 0.00 C ATOM 191 CD1 LEU A 13 2.665 -0.117 -3.532 1.00 0.00 C ATOM 192 CD2 LEU A 13 0.562 -1.032 -4.511 1.00 0.00 C ATOM 0 H LEU A 13 0.775 -1.360 -7.330 1.00 0.00 H new ATOM 0 HA LEU A 13 3.264 -2.748 -7.169 1.00 0.00 H new ATOM 0 HB2 LEU A 13 3.791 -1.109 -5.676 1.00 0.00 H new ATOM 0 HB3 LEU A 13 2.349 -0.356 -6.328 1.00 0.00 H new ATOM 0 HG LEU A 13 2.267 -2.203 -3.906 1.00 0.00 H new ATOM 0 HD11 LEU A 13 2.211 -0.130 -2.541 1.00 0.00 H new ATOM 0 HD12 LEU A 13 3.742 -0.260 -3.440 1.00 0.00 H new ATOM 0 HD13 LEU A 13 2.466 0.843 -4.009 1.00 0.00 H new ATOM 0 HD21 LEU A 13 0.106 -1.047 -3.521 1.00 0.00 H new ATOM 0 HD22 LEU A 13 0.368 -0.070 -4.985 1.00 0.00 H new ATOM 0 HD23 LEU A 13 0.135 -1.829 -5.119 1.00 0.00 H new ATOM 204 N VAL A 14 0.915 -3.864 -5.181 1.00 0.00 N ATOM 205 CA VAL A 14 0.647 -5.017 -4.285 1.00 0.00 C ATOM 206 C VAL A 14 0.574 -6.292 -5.114 1.00 0.00 C ATOM 207 O VAL A 14 0.940 -7.351 -4.653 1.00 0.00 O ATOM 208 CB VAL A 14 -0.653 -4.838 -3.509 1.00 0.00 C ATOM 209 CG1 VAL A 14 -0.579 -3.580 -2.656 1.00 0.00 C ATOM 210 CG2 VAL A 14 -1.828 -4.743 -4.469 1.00 0.00 C ATOM 0 H VAL A 14 0.114 -3.270 -5.395 1.00 0.00 H new ATOM 0 HA VAL A 14 1.461 -5.081 -3.563 1.00 0.00 H new ATOM 0 HB VAL A 14 -0.797 -5.702 -2.860 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -1.511 -3.459 -2.105 1.00 0.00 H new ATOM 0 HG12 VAL A 14 0.250 -3.665 -1.953 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -0.422 -2.713 -3.298 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -2.751 -4.615 -3.903 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -1.688 -3.889 -5.132 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -1.889 -5.656 -5.061 1.00 0.00 H new ATOM 220 N MET A 15 0.127 -6.217 -6.339 1.00 0.00 N ATOM 221 CA MET A 15 0.077 -7.451 -7.149 1.00 0.00 C ATOM 222 C MET A 15 1.435 -8.138 -7.044 1.00 0.00 C ATOM 223 O MET A 15 1.555 -9.337 -7.192 1.00 0.00 O ATOM 224 CB MET A 15 -0.250 -7.110 -8.604 1.00 0.00 C ATOM 225 CG MET A 15 0.996 -6.580 -9.312 1.00 0.00 C ATOM 226 SD MET A 15 1.618 -7.832 -10.462 1.00 0.00 S ATOM 227 CE MET A 15 1.208 -6.958 -11.992 1.00 0.00 C ATOM 0 H MET A 15 -0.199 -5.368 -6.801 1.00 0.00 H new ATOM 0 HA MET A 15 -0.703 -8.119 -6.782 1.00 0.00 H new ATOM 0 HB2 MET A 15 -0.621 -7.996 -9.119 1.00 0.00 H new ATOM 0 HB3 MET A 15 -1.044 -6.364 -8.641 1.00 0.00 H new ATOM 0 HG2 MET A 15 0.758 -5.663 -9.851 1.00 0.00 H new ATOM 0 HG3 MET A 15 1.764 -6.330 -8.580 1.00 0.00 H new ATOM 0 HE1 MET A 15 1.511 -7.561 -12.848 1.00 0.00 H new ATOM 0 HE2 MET A 15 0.133 -6.782 -12.034 1.00 0.00 H new ATOM 0 HE3 MET A 15 1.733 -6.003 -12.017 1.00 0.00 H new ATOM 237 N ALA A 16 2.455 -7.378 -6.760 1.00 0.00 N ATOM 238 CA ALA A 16 3.808 -7.974 -6.607 1.00 0.00 C ATOM 239 C ALA A 16 4.023 -8.310 -5.128 1.00 0.00 C ATOM 240 O ALA A 16 4.806 -9.172 -4.784 1.00 0.00 O ATOM 241 CB ALA A 16 4.865 -6.969 -7.066 1.00 0.00 C ATOM 0 H ALA A 16 2.409 -6.368 -6.627 1.00 0.00 H new ATOM 0 HA ALA A 16 3.893 -8.877 -7.212 1.00 0.00 H new ATOM 0 HB1 ALA A 16 5.857 -7.407 -6.953 1.00 0.00 H new ATOM 0 HB2 ALA A 16 4.697 -6.716 -8.113 1.00 0.00 H new ATOM 0 HB3 ALA A 16 4.796 -6.066 -6.459 1.00 0.00 H new ATOM 247 N VAL A 17 3.330 -7.627 -4.252 1.00 0.00 N ATOM 248 CA VAL A 17 3.488 -7.894 -2.796 1.00 0.00 C ATOM 249 C VAL A 17 2.484 -8.970 -2.355 1.00 0.00 C ATOM 250 O VAL A 17 2.793 -9.832 -1.557 1.00 0.00 O ATOM 251 CB VAL A 17 3.260 -6.595 -1.998 1.00 0.00 C ATOM 252 CG1 VAL A 17 3.753 -5.385 -2.801 1.00 0.00 C ATOM 253 CG2 VAL A 17 1.772 -6.411 -1.685 1.00 0.00 C ATOM 0 H VAL A 17 2.660 -6.894 -4.487 1.00 0.00 H new ATOM 0 HA VAL A 17 4.499 -8.252 -2.603 1.00 0.00 H new ATOM 0 HB VAL A 17 3.819 -6.669 -1.065 1.00 0.00 H new ATOM 0 HG11 VAL A 17 3.586 -4.474 -2.226 1.00 0.00 H new ATOM 0 HG12 VAL A 17 4.818 -5.494 -3.007 1.00 0.00 H new ATOM 0 HG13 VAL A 17 3.206 -5.325 -3.742 1.00 0.00 H new ATOM 0 HG21 VAL A 17 1.630 -5.489 -1.121 1.00 0.00 H new ATOM 0 HG22 VAL A 17 1.208 -6.357 -2.616 1.00 0.00 H new ATOM 0 HG23 VAL A 17 1.417 -7.256 -1.094 1.00 0.00 H new ATOM 263 N CYS A 18 1.282 -8.921 -2.867 1.00 0.00 N ATOM 264 CA CYS A 18 0.257 -9.932 -2.480 1.00 0.00 C ATOM 265 C CYS A 18 0.147 -10.995 -3.573 1.00 0.00 C ATOM 266 O CYS A 18 -0.199 -12.131 -3.314 1.00 0.00 O ATOM 267 CB CYS A 18 -1.103 -9.244 -2.312 1.00 0.00 C ATOM 268 SG CYS A 18 -0.895 -7.693 -1.402 1.00 0.00 S ATOM 0 H CYS A 18 0.966 -8.221 -3.539 1.00 0.00 H new ATOM 0 HA CYS A 18 0.552 -10.400 -1.541 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -1.545 -9.047 -3.289 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.790 -9.901 -1.778 1.00 0.00 H new ATOM 273 N GLY A 19 0.426 -10.635 -4.796 1.00 0.00 N ATOM 274 CA GLY A 19 0.323 -11.626 -5.901 1.00 0.00 C ATOM 275 C GLY A 19 -1.150 -11.815 -6.263 1.00 0.00 C ATOM 276 O GLY A 19 -1.549 -12.845 -6.769 1.00 0.00 O ATOM 0 H GLY A 19 0.720 -9.699 -5.076 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.883 -11.281 -6.770 1.00 0.00 H new ATOM 0 HA3 GLY A 19 0.761 -12.577 -5.597 1.00 0.00 H new ATOM 280 N ASP A 20 -1.962 -10.828 -6.001 1.00 0.00 N ATOM 281 CA ASP A 20 -3.411 -10.946 -6.321 1.00 0.00 C ATOM 282 C ASP A 20 -4.004 -12.121 -5.543 1.00 0.00 C ATOM 283 O ASP A 20 -4.599 -13.017 -6.108 1.00 0.00 O ATOM 284 CB ASP A 20 -3.585 -11.188 -7.823 1.00 0.00 C ATOM 285 CG ASP A 20 -3.308 -9.890 -8.584 1.00 0.00 C ATOM 286 OD1 ASP A 20 -3.877 -8.876 -8.215 1.00 0.00 O ATOM 287 OD2 ASP A 20 -2.529 -9.932 -9.522 1.00 0.00 O ATOM 0 H ASP A 20 -1.683 -9.943 -5.578 1.00 0.00 H new ATOM 0 HA ASP A 20 -3.924 -10.026 -6.042 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -2.904 -11.971 -8.157 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -4.597 -11.535 -8.031 1.00 0.00 H new ATOM 292 N LEU A 21 -3.841 -12.129 -4.247 1.00 0.00 N ATOM 293 CA LEU A 21 -4.387 -13.247 -3.435 1.00 0.00 C ATOM 294 C LEU A 21 -5.063 -12.699 -2.175 1.00 0.00 C ATOM 295 O LEU A 21 -6.124 -13.147 -1.789 1.00 0.00 O ATOM 296 CB LEU A 21 -3.244 -14.177 -3.033 1.00 0.00 C ATOM 297 CG LEU A 21 -3.811 -15.553 -2.698 1.00 0.00 C ATOM 298 CD1 LEU A 21 -4.785 -15.426 -1.527 1.00 0.00 C ATOM 299 CD2 LEU A 21 -4.548 -16.103 -3.920 1.00 0.00 C ATOM 0 H LEU A 21 -3.352 -11.407 -3.718 1.00 0.00 H new ATOM 0 HA LEU A 21 -5.123 -13.794 -4.024 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -2.521 -14.256 -3.845 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -2.713 -13.770 -2.172 1.00 0.00 H new ATOM 0 HG LEU A 21 -3.002 -16.230 -2.425 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -5.192 -16.407 -1.285 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -4.260 -15.026 -0.659 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -5.598 -14.753 -1.801 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -4.956 -17.087 -3.687 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -5.360 -15.428 -4.189 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -3.854 -16.187 -4.756 1.00 0.00 H new ATOM 311 N CYS A 22 -4.457 -11.742 -1.525 1.00 0.00 N ATOM 312 CA CYS A 22 -5.076 -11.185 -0.287 1.00 0.00 C ATOM 313 C CYS A 22 -6.491 -10.695 -0.595 1.00 0.00 C ATOM 314 O CYS A 22 -7.464 -11.296 -0.187 1.00 0.00 O ATOM 315 CB CYS A 22 -4.233 -10.022 0.245 1.00 0.00 C ATOM 316 SG CYS A 22 -3.529 -10.487 1.849 1.00 0.00 S ATOM 0 H CYS A 22 -3.567 -11.324 -1.795 1.00 0.00 H new ATOM 0 HA CYS A 22 -5.120 -11.968 0.471 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -3.437 -9.781 -0.460 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -4.848 -9.128 0.349 1.00 0.00 H new ATOM 321 N ASN A 23 -6.619 -9.606 -1.303 1.00 0.00 N ATOM 322 CA ASN A 23 -7.978 -9.087 -1.619 1.00 0.00 C ATOM 323 C ASN A 23 -7.882 -7.633 -2.097 1.00 0.00 C ATOM 324 O ASN A 23 -7.840 -6.722 -1.294 1.00 0.00 O ATOM 325 CB ASN A 23 -8.843 -9.140 -0.359 1.00 0.00 C ATOM 326 CG ASN A 23 -9.992 -10.129 -0.564 1.00 0.00 C ATOM 327 OD1 ASN A 23 -9.797 -11.201 -1.103 1.00 0.00 O ATOM 328 ND2 ASN A 23 -11.189 -9.812 -0.153 1.00 0.00 N ATOM 0 H ASN A 23 -5.844 -9.056 -1.674 1.00 0.00 H new ATOM 0 HA ASN A 23 -8.422 -9.699 -2.404 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -8.239 -9.442 0.496 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -9.239 -8.149 -0.136 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -11.962 -10.464 -0.284 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -11.351 -8.912 0.299 1.00 0.00 H new ATOM 335 N PRO A 24 -7.859 -7.460 -3.393 1.00 0.00 N ATOM 336 CA PRO A 24 -7.782 -6.126 -4.009 1.00 0.00 C ATOM 337 C PRO A 24 -9.155 -5.452 -3.968 1.00 0.00 C ATOM 338 O PRO A 24 -9.791 -5.246 -4.983 1.00 0.00 O ATOM 339 CB PRO A 24 -7.349 -6.419 -5.447 1.00 0.00 C ATOM 340 CG PRO A 24 -7.745 -7.889 -5.731 1.00 0.00 C ATOM 341 CD PRO A 24 -7.911 -8.573 -4.361 1.00 0.00 C ATOM 0 HA PRO A 24 -7.096 -5.449 -3.500 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -7.840 -5.742 -6.146 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -6.275 -6.276 -5.566 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -8.672 -7.937 -6.303 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -6.979 -8.389 -6.323 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -8.856 -9.113 -4.297 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -7.117 -9.297 -4.178 1.00 0.00 H new ATOM 349 N GLN A 25 -9.618 -5.113 -2.796 1.00 0.00 N ATOM 350 CA GLN A 25 -10.948 -4.462 -2.669 1.00 0.00 C ATOM 351 C GLN A 25 -10.902 -3.061 -3.283 1.00 0.00 C ATOM 352 O GLN A 25 -9.846 -2.510 -3.524 1.00 0.00 O ATOM 353 CB GLN A 25 -11.305 -4.360 -1.187 1.00 0.00 C ATOM 354 CG GLN A 25 -12.070 -5.613 -0.759 1.00 0.00 C ATOM 355 CD GLN A 25 -12.139 -5.671 0.768 1.00 0.00 C ATOM 356 OE1 GLN A 25 -11.674 -6.617 1.373 1.00 0.00 O ATOM 357 NE2 GLN A 25 -12.704 -4.693 1.421 1.00 0.00 N ATOM 0 H GLN A 25 -9.126 -5.261 -1.915 1.00 0.00 H new ATOM 0 HA GLN A 25 -11.699 -5.053 -3.194 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -10.399 -4.253 -0.590 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -11.911 -3.472 -1.008 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -13.076 -5.599 -1.179 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -11.575 -6.504 -1.146 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -13.094 -3.899 0.913 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -12.755 -4.722 2.439 1.00 0.00 H new ATOM 366 N GLU A 26 -12.044 -2.481 -3.537 1.00 0.00 N ATOM 367 CA GLU A 26 -12.074 -1.117 -4.133 1.00 0.00 C ATOM 368 C GLU A 26 -12.923 -0.197 -3.251 1.00 0.00 C ATOM 369 O GLU A 26 -13.984 0.248 -3.642 1.00 0.00 O ATOM 370 CB GLU A 26 -12.685 -1.188 -5.534 1.00 0.00 C ATOM 371 CG GLU A 26 -13.974 -2.012 -5.486 1.00 0.00 C ATOM 372 CD GLU A 26 -15.080 -1.276 -6.246 1.00 0.00 C ATOM 373 OE1 GLU A 26 -15.708 -0.414 -5.652 1.00 0.00 O ATOM 374 OE2 GLU A 26 -15.281 -1.587 -7.408 1.00 0.00 O ATOM 0 H GLU A 26 -12.959 -2.895 -3.357 1.00 0.00 H new ATOM 0 HA GLU A 26 -11.060 -0.724 -4.199 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -12.896 -0.184 -5.902 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -11.977 -1.640 -6.229 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -13.807 -2.994 -5.928 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -14.276 -2.175 -4.451 1.00 0.00 H new ATOM 381 N GLY A 27 -12.467 0.088 -2.061 1.00 0.00 N ATOM 382 CA GLY A 27 -13.251 0.975 -1.153 1.00 0.00 C ATOM 383 C GLY A 27 -12.957 2.441 -1.483 1.00 0.00 C ATOM 384 O GLY A 27 -13.411 3.341 -0.804 1.00 0.00 O ATOM 0 H GLY A 27 -11.586 -0.255 -1.678 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -14.317 0.774 -1.263 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -12.993 0.767 -0.114 1.00 0.00 H new ATOM 388 N LYS A 28 -12.202 2.688 -2.517 1.00 0.00 N ATOM 389 CA LYS A 28 -11.883 4.095 -2.888 1.00 0.00 C ATOM 390 C LYS A 28 -11.484 4.881 -1.636 1.00 0.00 C ATOM 391 O LYS A 28 -12.172 5.792 -1.219 1.00 0.00 O ATOM 392 CB LYS A 28 -13.110 4.750 -3.528 1.00 0.00 C ATOM 393 CG LYS A 28 -12.719 5.378 -4.869 1.00 0.00 C ATOM 394 CD LYS A 28 -11.415 6.164 -4.710 1.00 0.00 C ATOM 395 CE LYS A 28 -11.316 7.220 -5.813 1.00 0.00 C ATOM 396 NZ LYS A 28 -11.016 6.556 -7.113 1.00 0.00 N ATOM 0 H LYS A 28 -11.792 1.976 -3.121 1.00 0.00 H new ATOM 0 HA LYS A 28 -11.056 4.099 -3.598 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -13.894 4.008 -3.678 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -13.516 5.512 -2.863 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -12.597 4.601 -5.624 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -13.513 6.039 -5.217 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -11.383 6.642 -3.731 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -10.562 5.488 -4.762 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -12.251 7.776 -5.884 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -10.534 7.941 -5.572 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -10.949 7.274 -7.862 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -10.113 6.045 -7.041 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -11.776 5.885 -7.344 1.00 0.00 H new ATOM 410 N ASP A 29 -10.377 4.539 -1.037 1.00 0.00 N ATOM 411 CA ASP A 29 -9.933 5.266 0.183 1.00 0.00 C ATOM 412 C ASP A 29 -8.443 5.008 0.408 1.00 0.00 C ATOM 413 O ASP A 29 -7.634 5.914 0.382 1.00 0.00 O ATOM 414 CB ASP A 29 -10.723 4.763 1.391 1.00 0.00 C ATOM 415 CG ASP A 29 -11.846 5.749 1.716 1.00 0.00 C ATOM 416 OD1 ASP A 29 -11.563 6.748 2.355 1.00 0.00 O ATOM 417 OD2 ASP A 29 -12.971 5.487 1.322 1.00 0.00 O ATOM 0 H ASP A 29 -9.760 3.786 -1.341 1.00 0.00 H new ATOM 0 HA ASP A 29 -10.106 6.335 0.056 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -11.140 3.778 1.181 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -10.062 4.653 2.251 1.00 0.00 H new ATOM 422 N ILE A 30 -8.072 3.776 0.619 1.00 0.00 N ATOM 423 CA ILE A 30 -6.642 3.447 0.835 1.00 0.00 C ATOM 424 C ILE A 30 -5.824 4.007 -0.320 1.00 0.00 C ATOM 425 O ILE A 30 -4.729 4.494 -0.142 1.00 0.00 O ATOM 426 CB ILE A 30 -6.499 1.929 0.901 1.00 0.00 C ATOM 427 CG1 ILE A 30 -7.437 1.281 -0.122 1.00 0.00 C ATOM 428 CG2 ILE A 30 -6.860 1.440 2.304 1.00 0.00 C ATOM 429 CD1 ILE A 30 -6.638 0.330 -1.016 1.00 0.00 C ATOM 0 H ILE A 30 -8.707 2.978 0.651 1.00 0.00 H new ATOM 0 HA ILE A 30 -6.282 3.885 1.766 1.00 0.00 H new ATOM 0 HB ILE A 30 -5.469 1.654 0.675 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -8.230 0.736 0.390 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -7.918 2.049 -0.728 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -6.757 0.356 2.349 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -6.191 1.898 3.032 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -7.889 1.717 2.532 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -7.305 -0.131 -1.744 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -5.861 0.888 -1.538 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -6.178 -0.445 -0.403 1.00 0.00 H new ATOM 441 N ALA A 31 -6.355 3.958 -1.499 1.00 0.00 N ATOM 442 CA ALA A 31 -5.610 4.512 -2.661 1.00 0.00 C ATOM 443 C ALA A 31 -5.522 6.032 -2.503 1.00 0.00 C ATOM 444 O ALA A 31 -4.739 6.691 -3.149 1.00 0.00 O ATOM 445 CB ALA A 31 -6.341 4.175 -3.965 1.00 0.00 C ATOM 0 H ALA A 31 -7.270 3.561 -1.714 1.00 0.00 H new ATOM 0 HA ALA A 31 -4.611 4.077 -2.697 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -5.787 4.585 -4.809 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -6.415 3.093 -4.071 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -7.342 4.607 -3.943 1.00 0.00 H new ATOM 451 N THR A 32 -6.317 6.593 -1.637 1.00 0.00 N ATOM 452 CA THR A 32 -6.273 8.068 -1.440 1.00 0.00 C ATOM 453 C THR A 32 -4.883 8.470 -0.946 1.00 0.00 C ATOM 454 O THR A 32 -4.515 9.628 -0.967 1.00 0.00 O ATOM 455 CB THR A 32 -7.339 8.484 -0.416 1.00 0.00 C ATOM 456 OG1 THR A 32 -7.648 9.859 -0.593 1.00 0.00 O ATOM 457 CG2 THR A 32 -6.821 8.259 1.007 1.00 0.00 C ATOM 0 H THR A 32 -6.994 6.096 -1.058 1.00 0.00 H new ATOM 0 HA THR A 32 -6.477 8.571 -2.385 1.00 0.00 H new ATOM 0 HB THR A 32 -8.234 7.880 -0.567 1.00 0.00 H new ATOM 0 HG1 THR A 32 -8.329 10.128 0.058 1.00 0.00 H new ATOM 0 HG21 THR A 32 -7.586 8.558 1.724 1.00 0.00 H new ATOM 0 HG22 THR A 32 -6.586 7.204 1.146 1.00 0.00 H new ATOM 0 HG23 THR A 32 -5.922 8.855 1.166 1.00 0.00 H new ATOM 465 N GLU A 33 -4.106 7.519 -0.506 1.00 0.00 N ATOM 466 CA GLU A 33 -2.742 7.845 -0.017 1.00 0.00 C ATOM 467 C GLU A 33 -1.710 7.371 -1.045 1.00 0.00 C ATOM 468 O GLU A 33 -1.068 8.163 -1.706 1.00 0.00 O ATOM 469 CB GLU A 33 -2.489 7.160 1.337 1.00 0.00 C ATOM 470 CG GLU A 33 -3.399 5.942 1.514 1.00 0.00 C ATOM 471 CD GLU A 33 -3.352 5.485 2.974 1.00 0.00 C ATOM 472 OE1 GLU A 33 -2.267 5.191 3.447 1.00 0.00 O ATOM 473 OE2 GLU A 33 -4.402 5.436 3.593 1.00 0.00 O ATOM 0 H GLU A 33 -4.359 6.532 -0.465 1.00 0.00 H new ATOM 0 HA GLU A 33 -2.653 8.923 0.116 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -1.446 6.852 1.403 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -2.664 7.870 2.146 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -4.421 6.193 1.232 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -3.077 5.134 0.857 1.00 0.00 H new ATOM 480 N CYS A 34 -1.554 6.082 -1.175 1.00 0.00 N ATOM 481 CA CYS A 34 -0.580 5.513 -2.141 1.00 0.00 C ATOM 482 C CYS A 34 -0.509 6.361 -3.413 1.00 0.00 C ATOM 483 O CYS A 34 0.534 6.509 -4.018 1.00 0.00 O ATOM 484 CB CYS A 34 -1.034 4.106 -2.503 1.00 0.00 C ATOM 485 SG CYS A 34 -0.377 2.934 -1.295 1.00 0.00 S ATOM 0 H CYS A 34 -2.074 5.387 -0.639 1.00 0.00 H new ATOM 0 HA CYS A 34 0.410 5.499 -1.685 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -2.123 4.056 -2.519 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -0.688 3.846 -3.503 1.00 0.00 H new ATOM 490 N CYS A 35 -1.613 6.903 -3.822 1.00 0.00 N ATOM 491 CA CYS A 35 -1.633 7.732 -5.062 1.00 0.00 C ATOM 492 C CYS A 35 -0.842 9.023 -4.839 1.00 0.00 C ATOM 493 O CYS A 35 -0.051 9.427 -5.668 1.00 0.00 O ATOM 494 CB CYS A 35 -3.079 8.069 -5.406 1.00 0.00 C ATOM 495 SG CYS A 35 -3.974 6.529 -5.719 1.00 0.00 S ATOM 0 H CYS A 35 -2.513 6.810 -3.351 1.00 0.00 H new ATOM 0 HA CYS A 35 -1.177 7.177 -5.881 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -3.545 8.617 -4.587 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -3.118 8.714 -6.284 1.00 0.00 H new ATOM 500 N GLY A 36 -1.048 9.676 -3.729 1.00 0.00 N ATOM 501 CA GLY A 36 -0.306 10.942 -3.462 1.00 0.00 C ATOM 502 C GLY A 36 0.349 10.875 -2.081 1.00 0.00 C ATOM 503 O GLY A 36 1.492 11.247 -1.907 1.00 0.00 O ATOM 0 H GLY A 36 -1.697 9.389 -2.996 1.00 0.00 H new ATOM 0 HA2 GLY A 36 0.454 11.098 -4.228 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -0.987 11.791 -3.511 1.00 0.00 H new ATOM 507 N ASN A 37 -0.368 10.406 -1.096 1.00 0.00 N ATOM 508 CA ASN A 37 0.213 10.318 0.273 1.00 0.00 C ATOM 509 C ASN A 37 1.154 9.116 0.356 1.00 0.00 C ATOM 510 O ASN A 37 1.948 8.999 1.268 1.00 0.00 O ATOM 511 CB ASN A 37 -0.913 10.153 1.293 1.00 0.00 C ATOM 512 CG ASN A 37 -0.399 10.523 2.685 1.00 0.00 C ATOM 513 OD1 ASN A 37 0.734 10.243 3.021 1.00 0.00 O ATOM 514 ND2 ASN A 37 -1.190 11.145 3.515 1.00 0.00 N ATOM 0 H ASN A 37 -1.331 10.080 -1.181 1.00 0.00 H new ATOM 0 HA ASN A 37 0.771 11.229 0.488 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -1.757 10.788 1.025 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -1.274 9.125 1.289 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -0.857 11.396 4.446 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -2.142 11.380 3.233 1.00 0.00 H new ATOM 521 N GLN A 38 1.070 8.218 -0.587 1.00 0.00 N ATOM 522 CA GLN A 38 1.960 7.024 -0.558 1.00 0.00 C ATOM 523 C GLN A 38 1.573 6.123 0.615 1.00 0.00 C ATOM 524 O GLN A 38 0.682 6.435 1.380 1.00 0.00 O ATOM 525 CB GLN A 38 3.403 7.474 -0.384 1.00 0.00 C ATOM 526 CG GLN A 38 3.702 8.625 -1.347 1.00 0.00 C ATOM 527 CD GLN A 38 5.207 8.695 -1.610 1.00 0.00 C ATOM 528 OE1 GLN A 38 5.665 8.347 -2.680 1.00 0.00 O ATOM 529 NE2 GLN A 38 6.001 9.133 -0.672 1.00 0.00 N ATOM 0 H GLN A 38 0.424 8.260 -1.375 1.00 0.00 H new ATOM 0 HA GLN A 38 1.854 6.473 -1.493 1.00 0.00 H new ATOM 0 HB2 GLN A 38 3.573 7.793 0.644 1.00 0.00 H new ATOM 0 HB3 GLN A 38 4.080 6.641 -0.575 1.00 0.00 H new ATOM 0 HG2 GLN A 38 3.165 8.477 -2.284 1.00 0.00 H new ATOM 0 HG3 GLN A 38 3.352 9.567 -0.924 1.00 0.00 H new ATOM 0 HE21 GLN A 38 5.616 9.425 0.226 1.00 0.00 H new ATOM 0 HE22 GLN A 38 7.006 9.183 -0.837 1.00 0.00 H new ATOM 538 N CYS A 39 2.235 5.006 0.767 1.00 0.00 N ATOM 539 CA CYS A 39 1.900 4.090 1.895 1.00 0.00 C ATOM 540 C CYS A 39 3.132 3.280 2.301 1.00 0.00 C ATOM 541 O CYS A 39 4.259 3.695 2.113 1.00 0.00 O ATOM 542 CB CYS A 39 0.804 3.113 1.469 1.00 0.00 C ATOM 543 SG CYS A 39 -0.424 3.953 0.446 1.00 0.00 S ATOM 0 H CYS A 39 2.991 4.690 0.160 1.00 0.00 H new ATOM 0 HA CYS A 39 1.558 4.695 2.735 1.00 0.00 H new ATOM 0 HB2 CYS A 39 1.243 2.283 0.914 1.00 0.00 H new ATOM 0 HB3 CYS A 39 0.324 2.688 2.350 1.00 0.00 H new ATOM 548 N SER A 40 2.914 2.116 2.855 1.00 0.00 N ATOM 549 CA SER A 40 4.047 1.249 3.278 1.00 0.00 C ATOM 550 C SER A 40 3.616 -0.216 3.157 1.00 0.00 C ATOM 551 O SER A 40 2.441 -0.522 3.104 1.00 0.00 O ATOM 552 CB SER A 40 4.415 1.560 4.728 1.00 0.00 C ATOM 553 OG SER A 40 3.231 1.842 5.463 1.00 0.00 O ATOM 0 H SER A 40 1.988 1.727 3.033 1.00 0.00 H new ATOM 0 HA SER A 40 4.915 1.433 2.644 1.00 0.00 H new ATOM 0 HB2 SER A 40 4.939 0.714 5.172 1.00 0.00 H new ATOM 0 HB3 SER A 40 5.094 2.412 4.768 1.00 0.00 H new ATOM 0 HG SER A 40 3.463 2.040 6.394 1.00 0.00 H new ATOM 559 N ASP A 41 4.552 -1.126 3.113 1.00 0.00 N ATOM 560 CA ASP A 41 4.185 -2.562 2.993 1.00 0.00 C ATOM 561 C ASP A 41 3.086 -2.908 4.002 1.00 0.00 C ATOM 562 O ASP A 41 2.349 -3.857 3.826 1.00 0.00 O ATOM 563 CB ASP A 41 5.421 -3.419 3.263 1.00 0.00 C ATOM 564 CG ASP A 41 6.013 -3.897 1.935 1.00 0.00 C ATOM 565 OD1 ASP A 41 6.524 -3.065 1.203 1.00 0.00 O ATOM 566 OD2 ASP A 41 5.944 -5.086 1.672 1.00 0.00 O ATOM 0 H ASP A 41 5.553 -0.935 3.155 1.00 0.00 H new ATOM 0 HA ASP A 41 3.814 -2.758 1.987 1.00 0.00 H new ATOM 0 HB2 ASP A 41 6.162 -2.843 3.817 1.00 0.00 H new ATOM 0 HB3 ASP A 41 5.154 -4.275 3.883 1.00 0.00 H new ATOM 571 N ASP A 42 2.966 -2.147 5.057 1.00 0.00 N ATOM 572 CA ASP A 42 1.909 -2.440 6.068 1.00 0.00 C ATOM 573 C ASP A 42 0.556 -1.965 5.540 1.00 0.00 C ATOM 574 O ASP A 42 -0.370 -2.740 5.393 1.00 0.00 O ATOM 575 CB ASP A 42 2.233 -1.708 7.373 1.00 0.00 C ATOM 576 CG ASP A 42 2.743 -2.712 8.409 1.00 0.00 C ATOM 577 OD1 ASP A 42 3.228 -3.755 8.005 1.00 0.00 O ATOM 578 OD2 ASP A 42 2.640 -2.420 9.589 1.00 0.00 O ATOM 0 H ASP A 42 3.552 -1.338 5.262 1.00 0.00 H new ATOM 0 HA ASP A 42 1.871 -3.513 6.254 1.00 0.00 H new ATOM 0 HB2 ASP A 42 2.986 -0.940 7.194 1.00 0.00 H new ATOM 0 HB3 ASP A 42 1.344 -1.202 7.749 1.00 0.00 H new ATOM 583 N TYR A 43 0.431 -0.700 5.248 1.00 0.00 N ATOM 584 CA TYR A 43 -0.863 -0.182 4.721 1.00 0.00 C ATOM 585 C TYR A 43 -1.351 -1.119 3.618 1.00 0.00 C ATOM 586 O TYR A 43 -2.535 -1.281 3.399 1.00 0.00 O ATOM 587 CB TYR A 43 -0.647 1.243 4.182 1.00 0.00 C ATOM 588 CG TYR A 43 -1.517 1.508 2.969 1.00 0.00 C ATOM 589 CD1 TYR A 43 -1.170 0.961 1.724 1.00 0.00 C ATOM 590 CD2 TYR A 43 -2.655 2.315 3.087 1.00 0.00 C ATOM 591 CE1 TYR A 43 -1.965 1.220 0.601 1.00 0.00 C ATOM 592 CE2 TYR A 43 -3.447 2.577 1.961 1.00 0.00 C ATOM 593 CZ TYR A 43 -3.103 2.030 0.720 1.00 0.00 C ATOM 594 OH TYR A 43 -3.880 2.294 -0.389 1.00 0.00 O ATOM 0 H TYR A 43 1.168 -0.003 5.351 1.00 0.00 H new ATOM 0 HA TYR A 43 -1.617 -0.144 5.507 1.00 0.00 H new ATOM 0 HB2 TYR A 43 -0.876 1.968 4.963 1.00 0.00 H new ATOM 0 HB3 TYR A 43 0.402 1.380 3.918 1.00 0.00 H new ATOM 0 HD1 TYR A 43 -0.291 0.341 1.632 1.00 0.00 H new ATOM 0 HD2 TYR A 43 -2.922 2.735 4.045 1.00 0.00 H new ATOM 0 HE1 TYR A 43 -1.702 0.796 -0.357 1.00 0.00 H new ATOM 0 HE2 TYR A 43 -4.323 3.202 2.051 1.00 0.00 H new ATOM 0 HH TYR A 43 -3.731 3.218 -0.681 1.00 0.00 H new ATOM 604 N ILE A 44 -0.440 -1.739 2.929 1.00 0.00 N ATOM 605 CA ILE A 44 -0.832 -2.674 1.843 1.00 0.00 C ATOM 606 C ILE A 44 -1.774 -3.734 2.426 1.00 0.00 C ATOM 607 O ILE A 44 -2.690 -4.193 1.774 1.00 0.00 O ATOM 608 CB ILE A 44 0.447 -3.311 1.259 1.00 0.00 C ATOM 609 CG1 ILE A 44 0.592 -2.891 -0.202 1.00 0.00 C ATOM 610 CG2 ILE A 44 0.401 -4.845 1.334 1.00 0.00 C ATOM 611 CD1 ILE A 44 1.715 -1.860 -0.330 1.00 0.00 C ATOM 0 H ILE A 44 0.565 -1.638 3.072 1.00 0.00 H new ATOM 0 HA ILE A 44 -1.355 -2.154 1.041 1.00 0.00 H new ATOM 0 HB ILE A 44 1.296 -2.965 1.848 1.00 0.00 H new ATOM 0 HG12 ILE A 44 0.811 -3.761 -0.821 1.00 0.00 H new ATOM 0 HG13 ILE A 44 -0.346 -2.470 -0.565 1.00 0.00 H new ATOM 0 HG21 ILE A 44 1.318 -5.257 0.914 1.00 0.00 H new ATOM 0 HG22 ILE A 44 0.307 -5.156 2.375 1.00 0.00 H new ATOM 0 HG23 ILE A 44 -0.455 -5.211 0.767 1.00 0.00 H new ATOM 0 HD11 ILE A 44 1.817 -1.561 -1.373 1.00 0.00 H new ATOM 0 HD12 ILE A 44 1.477 -0.986 0.276 1.00 0.00 H new ATOM 0 HD13 ILE A 44 2.652 -2.297 0.016 1.00 0.00 H new ATOM 623 N ARG A 45 -1.548 -4.119 3.651 1.00 0.00 N ATOM 624 CA ARG A 45 -2.422 -5.144 4.284 1.00 0.00 C ATOM 625 C ARG A 45 -3.879 -4.682 4.221 1.00 0.00 C ATOM 626 O ARG A 45 -4.758 -5.424 3.830 1.00 0.00 O ATOM 627 CB ARG A 45 -2.003 -5.329 5.744 1.00 0.00 C ATOM 628 CG ARG A 45 -0.801 -6.273 5.815 1.00 0.00 C ATOM 629 CD ARG A 45 -1.271 -7.716 5.620 1.00 0.00 C ATOM 630 NE ARG A 45 -0.879 -8.530 6.805 1.00 0.00 N ATOM 631 CZ ARG A 45 -0.017 -9.501 6.674 1.00 0.00 C ATOM 632 NH1 ARG A 45 -0.205 -10.422 5.770 1.00 0.00 N ATOM 633 NH2 ARG A 45 1.034 -9.548 7.445 1.00 0.00 N ATOM 0 H ARG A 45 -0.794 -3.767 4.242 1.00 0.00 H new ATOM 0 HA ARG A 45 -2.323 -6.091 3.753 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -1.748 -4.365 6.185 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -2.833 -5.735 6.323 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -0.073 -6.010 5.048 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -0.301 -6.170 6.778 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -2.353 -7.743 5.489 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -0.830 -8.135 4.716 1.00 0.00 H new ATOM 0 HE ARG A 45 -1.285 -8.328 7.719 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -1.026 -10.383 5.165 1.00 0.00 H new ATOM 0 HH12 ARG A 45 0.469 -11.181 5.667 1.00 0.00 H new ATOM 0 HH21 ARG A 45 1.182 -8.826 8.150 1.00 0.00 H new ATOM 0 HH22 ARG A 45 1.708 -10.307 7.343 1.00 0.00 H new ATOM 647 N SER A 46 -4.143 -3.462 4.603 1.00 0.00 N ATOM 648 CA SER A 46 -5.545 -2.957 4.567 1.00 0.00 C ATOM 649 C SER A 46 -5.954 -2.669 3.122 1.00 0.00 C ATOM 650 O SER A 46 -7.101 -2.386 2.837 1.00 0.00 O ATOM 651 CB SER A 46 -5.650 -1.675 5.392 1.00 0.00 C ATOM 652 OG SER A 46 -6.094 -1.997 6.704 1.00 0.00 O ATOM 0 H SER A 46 -3.449 -2.794 4.938 1.00 0.00 H new ATOM 0 HA SER A 46 -6.209 -3.713 4.986 1.00 0.00 H new ATOM 0 HB2 SER A 46 -4.682 -1.176 5.435 1.00 0.00 H new ATOM 0 HB3 SER A 46 -6.345 -0.981 4.920 1.00 0.00 H new ATOM 0 HG SER A 46 -6.161 -1.177 7.237 1.00 0.00 H new ATOM 658 N ALA A 47 -5.033 -2.752 2.204 1.00 0.00 N ATOM 659 CA ALA A 47 -5.383 -2.499 0.779 1.00 0.00 C ATOM 660 C ALA A 47 -5.464 -3.846 0.067 1.00 0.00 C ATOM 661 O ALA A 47 -6.163 -4.011 -0.913 1.00 0.00 O ATOM 662 CB ALA A 47 -4.312 -1.622 0.128 1.00 0.00 C ATOM 0 H ALA A 47 -4.055 -2.984 2.378 1.00 0.00 H new ATOM 0 HA ALA A 47 -6.339 -1.980 0.709 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -4.574 -1.441 -0.914 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -4.249 -0.671 0.657 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -3.348 -2.128 0.177 1.00 0.00 H new ATOM 668 N CYS A 48 -4.766 -4.814 0.584 1.00 0.00 N ATOM 669 CA CYS A 48 -4.795 -6.175 -0.010 1.00 0.00 C ATOM 670 C CYS A 48 -5.738 -7.052 0.810 1.00 0.00 C ATOM 671 O CYS A 48 -6.512 -7.817 0.276 1.00 0.00 O ATOM 672 CB CYS A 48 -3.386 -6.774 0.014 1.00 0.00 C ATOM 673 SG CYS A 48 -2.655 -6.724 -1.635 1.00 0.00 S ATOM 0 H CYS A 48 -4.168 -4.718 1.405 1.00 0.00 H new ATOM 0 HA CYS A 48 -5.144 -6.122 -1.041 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -2.760 -6.220 0.713 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -3.427 -7.804 0.370 1.00 0.00 H new ATOM 678 N CYS A 49 -5.679 -6.955 2.107 1.00 0.00 N ATOM 679 CA CYS A 49 -6.573 -7.798 2.949 1.00 0.00 C ATOM 680 C CYS A 49 -6.830 -7.108 4.293 1.00 0.00 C ATOM 681 O CYS A 49 -6.290 -7.503 5.306 1.00 0.00 O ATOM 682 CB CYS A 49 -5.921 -9.170 3.185 1.00 0.00 C ATOM 683 SG CYS A 49 -4.113 -9.023 3.117 1.00 0.00 S ATOM 0 H CYS A 49 -5.054 -6.332 2.620 1.00 0.00 H new ATOM 0 HA CYS A 49 -7.523 -7.935 2.433 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -6.225 -9.564 4.155 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -6.264 -9.879 2.431 1.00 0.00 H new ATOM 688 N PRO A 50 -7.665 -6.098 4.255 1.00 0.00 N ATOM 689 CA PRO A 50 -8.040 -5.326 5.453 1.00 0.00 C ATOM 690 C PRO A 50 -9.078 -6.094 6.277 1.00 0.00 C ATOM 691 O PRO A 50 -9.354 -5.671 7.387 1.00 0.00 O ATOM 692 CB PRO A 50 -8.645 -4.041 4.878 1.00 0.00 C ATOM 693 CG PRO A 50 -9.083 -4.369 3.434 1.00 0.00 C ATOM 694 CD PRO A 50 -8.310 -5.632 3.010 1.00 0.00 C ATOM 695 OXT PRO A 50 -9.578 -7.091 5.783 1.00 0.00 O ATOM 0 HA PRO A 50 -7.200 -5.134 6.121 1.00 0.00 H new ATOM 0 HB2 PRO A 50 -9.495 -3.711 5.476 1.00 0.00 H new ATOM 0 HB3 PRO A 50 -7.916 -3.231 4.887 1.00 0.00 H new ATOM 0 HG2 PRO A 50 -10.158 -4.540 3.386 1.00 0.00 H new ATOM 0 HG3 PRO A 50 -8.862 -3.538 2.765 1.00 0.00 H new ATOM 0 HD2 PRO A 50 -8.979 -6.389 2.600 1.00 0.00 H new ATOM 0 HD3 PRO A 50 -7.573 -5.408 2.239 1.00 0.00 H new