USER MOD reduce.3.24.130724 H: found=0, std=0, add=327, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 326 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 917 THR OG1 : rot 38:sc= 0.0478 USER MOD Set 1.2: A 944 TYR OH : rot 180:sc= 0 USER MOD Single : A 921 MET CE :methyl 174:sc= -0.804 (180deg=-0.88) USER MOD Single : A 923 HIS : no HD1:sc= -0.88 X(o=-0.88,f=-0.4) USER MOD Single : A 927 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 930 CYS SG : rot 180:sc= 0 USER MOD Single : A 933 GLN : amide:sc= -0.208 K(o=-0.21,f=-1.1) USER MOD Single : A 935 ASN : amide:sc= -5.51! C(o=-5.5!,f=-8.2!) USER MOD Single : A 940 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 941 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 942 HIS : no HE2:sc= -4.4 K(o=-4.4,f=-6.6!) USER MOD Single : A 943 ASN : amide:sc= -0.193 X(o=-0.19,f=-0.19) USER MOD Single : A 945 ASN :FLIP amide:sc= -0.012 F(o=-0.7,f=-0.012) USER MOD Single : A 948 GLN : amide:sc= -0.0383 X(o=-0.038,f=0) USER MOD Single : A 951 THR OG1 : rot 85:sc= 0.626 USER MOD ----------------------------------------------------------------- ATOM 114 N THR A 917 7.734 1.527 -19.727 1.00 43.02 N ATOM 115 CA THR A 917 8.281 0.596 -20.706 1.00 25.35 C ATOM 116 C THR A 917 8.738 1.325 -21.964 1.00 13.21 C ATOM 117 O THR A 917 9.771 0.994 -22.545 1.00 34.42 O ATOM 118 CB THR A 917 7.250 -0.480 -21.095 1.00 22.21 C ATOM 119 OG1 THR A 917 6.855 -1.223 -19.936 1.00 3.41 O ATOM 120 CG2 THR A 917 7.824 -1.427 -22.139 1.00 15.23 C ATOM 0 HA THR A 917 9.139 0.114 -20.238 1.00 25.35 H new ATOM 0 HB THR A 917 6.379 0.020 -21.520 1.00 22.21 H new ATOM 0 HG1 THR A 917 6.786 -0.618 -19.168 1.00 3.41 H new ATOM 0 HG21 THR A 917 7.078 -2.178 -22.398 1.00 15.23 H new ATOM 0 HG22 THR A 917 8.096 -0.863 -23.031 1.00 15.23 H new ATOM 0 HG23 THR A 917 8.709 -1.919 -21.736 1.00 15.23 H new ATOM 128 N ALA A 918 7.961 2.321 -22.379 1.00 64.45 N ATOM 129 CA ALA A 918 8.288 3.099 -23.568 1.00 31.11 C ATOM 130 C ALA A 918 9.637 3.794 -23.415 1.00 54.04 C ATOM 131 O ALA A 918 10.348 4.012 -24.396 1.00 34.40 O ATOM 132 CB ALA A 918 7.195 4.119 -23.847 1.00 55.51 C ATOM 0 H ALA A 918 7.102 2.608 -21.910 1.00 64.45 H new ATOM 0 HA ALA A 918 8.356 2.415 -24.414 1.00 31.11 H new ATOM 0 HB1 ALA A 918 7.452 4.693 -24.737 1.00 55.51 H new ATOM 0 HB2 ALA A 918 6.248 3.603 -24.008 1.00 55.51 H new ATOM 0 HB3 ALA A 918 7.100 4.793 -22.996 1.00 55.51 H new ATOM 138 N ALA A 919 9.982 4.141 -22.180 1.00 21.31 N ATOM 139 CA ALA A 919 11.246 4.810 -21.900 1.00 2.15 C ATOM 140 C ALA A 919 12.413 3.830 -21.966 1.00 13.32 C ATOM 141 O ALA A 919 13.497 4.172 -22.439 1.00 65.42 O ATOM 142 CB ALA A 919 11.196 5.483 -20.536 1.00 21.34 C ATOM 0 H ALA A 919 9.404 3.970 -21.357 1.00 21.31 H new ATOM 0 HA ALA A 919 11.402 5.572 -22.664 1.00 2.15 H new ATOM 0 HB1 ALA A 919 12.147 5.979 -20.340 1.00 21.34 H new ATOM 0 HB2 ALA A 919 10.393 6.220 -20.523 1.00 21.34 H new ATOM 0 HB3 ALA A 919 11.012 4.733 -19.767 1.00 21.34 H new ATOM 148 N LEU A 920 12.184 2.612 -21.488 1.00 53.03 N ATOM 149 CA LEU A 920 13.217 1.582 -21.493 1.00 34.23 C ATOM 150 C LEU A 920 13.564 1.165 -22.918 1.00 72.03 C ATOM 151 O LEU A 920 14.717 0.863 -23.223 1.00 70.44 O ATOM 152 CB LEU A 920 12.753 0.364 -20.692 1.00 23.15 C ATOM 153 CG LEU A 920 12.054 0.660 -19.365 1.00 33.15 C ATOM 154 CD1 LEU A 920 11.654 -0.633 -18.671 1.00 63.54 C ATOM 155 CD2 LEU A 920 12.951 1.495 -18.463 1.00 43.11 C ATOM 0 H LEU A 920 11.293 2.313 -21.092 1.00 53.03 H new ATOM 0 HA LEU A 920 14.111 1.997 -21.028 1.00 34.23 H new ATOM 0 HB2 LEU A 920 12.074 -0.219 -21.315 1.00 23.15 H new ATOM 0 HB3 LEU A 920 13.620 -0.265 -20.491 1.00 23.15 H new ATOM 0 HG LEU A 920 11.149 1.231 -19.574 1.00 33.15 H new ATOM 0 HD11 LEU A 920 11.158 -0.402 -17.728 1.00 63.54 H new ATOM 0 HD12 LEU A 920 10.973 -1.194 -19.311 1.00 63.54 H new ATOM 0 HD13 LEU A 920 12.544 -1.231 -18.475 1.00 63.54 H new ATOM 0 HD21 LEU A 920 12.436 1.696 -17.523 1.00 43.11 H new ATOM 0 HD22 LEU A 920 13.874 0.950 -18.262 1.00 43.11 H new ATOM 0 HD23 LEU A 920 13.186 2.438 -18.956 1.00 43.11 H new ATOM 167 N MET A 921 12.558 1.154 -23.787 1.00 64.54 N ATOM 168 CA MET A 921 12.759 0.777 -25.182 1.00 53.20 C ATOM 169 C MET A 921 13.778 1.694 -25.851 1.00 71.45 C ATOM 170 O MET A 921 14.533 1.265 -26.724 1.00 13.32 O ATOM 171 CB MET A 921 11.432 0.829 -25.942 1.00 51.21 C ATOM 172 CG MET A 921 10.492 -0.317 -25.604 1.00 5.01 C ATOM 173 SD MET A 921 9.277 -0.624 -26.900 1.00 32.04 S ATOM 174 CE MET A 921 8.524 0.994 -27.048 1.00 12.32 C ATOM 0 H MET A 921 11.597 1.401 -23.551 1.00 64.54 H new ATOM 0 HA MET A 921 13.144 -0.243 -25.206 1.00 53.20 H new ATOM 0 HB2 MET A 921 10.934 1.773 -25.722 1.00 51.21 H new ATOM 0 HB3 MET A 921 11.635 0.817 -27.013 1.00 51.21 H new ATOM 0 HG2 MET A 921 11.075 -1.223 -25.436 1.00 5.01 H new ATOM 0 HG3 MET A 921 9.974 -0.094 -24.671 1.00 5.01 H new ATOM 0 HE1 MET A 921 7.825 0.995 -27.884 1.00 12.32 H new ATOM 0 HE2 MET A 921 7.990 1.232 -26.128 1.00 12.32 H new ATOM 0 HE3 MET A 921 9.298 1.741 -27.222 1.00 12.32 H new ATOM 184 N ALA A 922 13.793 2.956 -25.437 1.00 44.44 N ATOM 185 CA ALA A 922 14.721 3.932 -25.996 1.00 50.10 C ATOM 186 C ALA A 922 16.158 3.616 -25.595 1.00 32.02 C ATOM 187 O ALA A 922 17.101 3.954 -26.310 1.00 65.34 O ATOM 188 CB ALA A 922 14.343 5.336 -25.548 1.00 52.35 C ATOM 0 H ALA A 922 13.173 3.327 -24.717 1.00 44.44 H new ATOM 0 HA ALA A 922 14.655 3.879 -27.083 1.00 50.10 H new ATOM 0 HB1 ALA A 922 15.044 6.055 -25.973 1.00 52.35 H new ATOM 0 HB2 ALA A 922 13.334 5.568 -25.890 1.00 52.35 H new ATOM 0 HB3 ALA A 922 14.379 5.393 -24.460 1.00 52.35 H new ATOM 194 N HIS A 923 16.317 2.967 -24.446 1.00 24.40 N ATOM 195 CA HIS A 923 17.640 2.605 -23.950 1.00 24.04 C ATOM 196 C HIS A 923 18.320 1.612 -24.888 1.00 32.25 C ATOM 197 O HIS A 923 19.536 1.654 -25.078 1.00 21.23 O ATOM 198 CB HIS A 923 17.536 2.009 -22.545 1.00 61.15 C ATOM 199 CG HIS A 923 16.955 2.951 -21.536 1.00 45.14 C ATOM 200 ND1 HIS A 923 16.809 4.303 -21.766 1.00 21.12 N ATOM 201 CD2 HIS A 923 16.482 2.729 -20.288 1.00 11.51 C ATOM 202 CE1 HIS A 923 16.272 4.872 -20.701 1.00 43.34 C ATOM 203 NE2 HIS A 923 16.063 3.939 -19.790 1.00 45.13 N ATOM 0 H HIS A 923 15.547 2.681 -23.841 1.00 24.40 H new ATOM 0 HA HIS A 923 18.245 3.511 -23.908 1.00 24.04 H new ATOM 0 HB2 HIS A 923 16.922 1.109 -22.586 1.00 61.15 H new ATOM 0 HB3 HIS A 923 18.529 1.703 -22.215 1.00 61.15 H new ATOM 0 HD2 HIS A 923 16.441 1.778 -19.778 1.00 11.51 H new ATOM 0 HE1 HIS A 923 16.043 5.922 -20.594 1.00 43.34 H new ATOM 0 HE2 HIS A 923 15.657 4.092 -18.867 1.00 45.13 H new ATOM 211 N LEU A 924 17.527 0.719 -25.471 1.00 5.15 N ATOM 212 CA LEU A 924 18.052 -0.286 -26.389 1.00 4.25 C ATOM 213 C LEU A 924 18.335 0.323 -27.758 1.00 63.33 C ATOM 214 O LEU A 924 19.383 0.074 -28.355 1.00 40.33 O ATOM 215 CB LEU A 924 17.064 -1.445 -26.527 1.00 54.30 C ATOM 216 CG LEU A 924 16.628 -2.114 -25.223 1.00 75.44 C ATOM 217 CD1 LEU A 924 15.157 -1.841 -24.949 1.00 72.40 C ATOM 218 CD2 LEU A 924 16.893 -3.612 -25.278 1.00 52.23 C ATOM 0 H LEU A 924 16.519 0.671 -25.324 1.00 5.15 H new ATOM 0 HA LEU A 924 18.989 -0.663 -25.979 1.00 4.25 H new ATOM 0 HB2 LEU A 924 16.174 -1.079 -27.039 1.00 54.30 H new ATOM 0 HB3 LEU A 924 17.512 -2.203 -27.169 1.00 54.30 H new ATOM 0 HG LEU A 924 17.213 -1.691 -24.406 1.00 75.44 H new ATOM 0 HD11 LEU A 924 14.865 -2.325 -24.017 1.00 72.40 H new ATOM 0 HD12 LEU A 924 14.996 -0.766 -24.866 1.00 72.40 H new ATOM 0 HD13 LEU A 924 14.555 -2.236 -25.767 1.00 72.40 H new ATOM 0 HD21 LEU A 924 16.577 -4.072 -24.342 1.00 52.23 H new ATOM 0 HD22 LEU A 924 16.334 -4.050 -26.105 1.00 52.23 H new ATOM 0 HD23 LEU A 924 17.958 -3.788 -25.427 1.00 52.23 H new ATOM 230 N PHE A 925 17.395 1.123 -28.250 1.00 61.21 N ATOM 231 CA PHE A 925 17.544 1.768 -29.549 1.00 54.52 C ATOM 232 C PHE A 925 18.814 2.613 -29.595 1.00 15.23 C ATOM 233 O PHE A 925 19.398 2.816 -30.658 1.00 63.53 O ATOM 234 CB PHE A 925 16.325 2.643 -29.850 1.00 13.20 C ATOM 235 CG PHE A 925 15.021 1.900 -29.780 1.00 25.21 C ATOM 236 CD1 PHE A 925 14.929 0.593 -30.232 1.00 10.14 C ATOM 237 CD2 PHE A 925 13.889 2.507 -29.262 1.00 1.30 C ATOM 238 CE1 PHE A 925 13.731 -0.093 -30.169 1.00 53.30 C ATOM 239 CE2 PHE A 925 12.688 1.826 -29.196 1.00 41.24 C ATOM 240 CZ PHE A 925 12.609 0.524 -29.650 1.00 3.13 C ATOM 0 H PHE A 925 16.522 1.340 -27.769 1.00 61.21 H new ATOM 0 HA PHE A 925 17.620 0.988 -30.307 1.00 54.52 H new ATOM 0 HB2 PHE A 925 16.300 3.472 -29.143 1.00 13.20 H new ATOM 0 HB3 PHE A 925 16.435 3.075 -30.845 1.00 13.20 H new ATOM 0 HD1 PHE A 925 15.803 0.105 -30.638 1.00 10.14 H new ATOM 0 HD2 PHE A 925 13.945 3.525 -28.905 1.00 1.30 H new ATOM 0 HE1 PHE A 925 13.672 -1.111 -30.525 1.00 53.30 H new ATOM 0 HE2 PHE A 925 11.813 2.311 -28.790 1.00 41.24 H new ATOM 0 HZ PHE A 925 11.672 -0.011 -29.599 1.00 3.13 H new ATOM 250 N GLU A 926 19.233 3.104 -28.432 1.00 70.45 N ATOM 251 CA GLU A 926 20.432 3.928 -28.340 1.00 65.41 C ATOM 252 C GLU A 926 21.649 3.181 -28.880 1.00 74.34 C ATOM 253 O GLU A 926 22.564 3.785 -29.438 1.00 1.22 O ATOM 254 CB GLU A 926 20.680 4.346 -26.889 1.00 63.13 C ATOM 255 CG GLU A 926 21.599 3.402 -26.132 1.00 71.20 C ATOM 256 CD GLU A 926 21.547 3.615 -24.632 1.00 14.53 C ATOM 257 OE1 GLU A 926 20.609 4.292 -24.160 1.00 74.34 O ATOM 258 OE2 GLU A 926 22.444 3.106 -23.929 1.00 24.41 O ATOM 0 H GLU A 926 18.760 2.945 -27.542 1.00 70.45 H new ATOM 0 HA GLU A 926 20.276 4.820 -28.947 1.00 65.41 H new ATOM 0 HB2 GLU A 926 21.111 5.347 -26.877 1.00 63.13 H new ATOM 0 HB3 GLU A 926 19.724 4.404 -26.368 1.00 63.13 H new ATOM 0 HG2 GLU A 926 21.322 2.372 -26.359 1.00 71.20 H new ATOM 0 HG3 GLU A 926 22.623 3.541 -26.480 1.00 71.20 H new ATOM 265 N MET A 927 21.650 1.863 -28.710 1.00 72.41 N ATOM 266 CA MET A 927 22.753 1.033 -29.181 1.00 35.41 C ATOM 267 C MET A 927 22.656 0.802 -30.686 1.00 13.33 C ATOM 268 O MET A 927 23.665 0.797 -31.389 1.00 22.53 O ATOM 269 CB MET A 927 22.758 -0.310 -28.447 1.00 41.20 C ATOM 270 CG MET A 927 23.200 -0.207 -26.996 1.00 72.31 C ATOM 271 SD MET A 927 24.971 0.084 -26.828 1.00 63.32 S ATOM 272 CE MET A 927 25.121 0.245 -25.051 1.00 12.43 C ATOM 0 H MET A 927 20.900 1.347 -28.250 1.00 72.41 H new ATOM 0 HA MET A 927 23.685 1.558 -28.971 1.00 35.41 H new ATOM 0 HB2 MET A 927 21.757 -0.739 -28.484 1.00 41.20 H new ATOM 0 HB3 MET A 927 23.419 -0.999 -28.972 1.00 41.20 H new ATOM 0 HG2 MET A 927 22.655 0.603 -26.511 1.00 72.31 H new ATOM 0 HG3 MET A 927 22.936 -1.126 -26.474 1.00 72.31 H new ATOM 0 HE1 MET A 927 26.163 0.429 -24.789 1.00 12.43 H new ATOM 0 HE2 MET A 927 24.508 1.079 -24.708 1.00 12.43 H new ATOM 0 HE3 MET A 927 24.783 -0.674 -24.573 1.00 12.43 H new ATOM 282 N GLY A 928 21.433 0.612 -31.174 1.00 4.44 N ATOM 283 CA GLY A 928 21.228 0.384 -32.592 1.00 21.21 C ATOM 284 C GLY A 928 20.471 -0.900 -32.869 1.00 1.03 C ATOM 285 O GLY A 928 20.353 -1.324 -34.018 1.00 65.44 O ATOM 0 H GLY A 928 20.582 0.612 -30.612 1.00 4.44 H new ATOM 0 HA2 GLY A 928 20.679 1.225 -33.016 1.00 21.21 H new ATOM 0 HA3 GLY A 928 22.195 0.348 -33.095 1.00 21.21 H new ATOM 289 N PHE A 929 19.957 -1.522 -31.812 1.00 44.44 N ATOM 290 CA PHE A 929 19.210 -2.766 -31.947 1.00 30.53 C ATOM 291 C PHE A 929 18.063 -2.608 -32.940 1.00 50.34 C ATOM 292 O PHE A 929 18.005 -3.304 -33.955 1.00 23.14 O ATOM 293 CB PHE A 929 18.664 -3.208 -30.587 1.00 3.30 C ATOM 294 CG PHE A 929 19.731 -3.660 -29.631 1.00 40.21 C ATOM 295 CD1 PHE A 929 20.569 -4.714 -29.956 1.00 5.10 C ATOM 296 CD2 PHE A 929 19.895 -3.031 -28.407 1.00 72.02 C ATOM 297 CE1 PHE A 929 21.552 -5.132 -29.079 1.00 24.32 C ATOM 298 CE2 PHE A 929 20.876 -3.445 -27.526 1.00 41.33 C ATOM 299 CZ PHE A 929 21.705 -4.497 -27.862 1.00 20.31 C ATOM 0 H PHE A 929 20.045 -1.184 -30.854 1.00 44.44 H new ATOM 0 HA PHE A 929 19.891 -3.529 -32.324 1.00 30.53 H new ATOM 0 HB2 PHE A 929 18.113 -2.381 -30.139 1.00 3.30 H new ATOM 0 HB3 PHE A 929 17.953 -4.021 -30.736 1.00 3.30 H new ATOM 0 HD1 PHE A 929 20.453 -5.215 -30.906 1.00 5.10 H new ATOM 0 HD2 PHE A 929 19.249 -2.208 -28.139 1.00 72.02 H new ATOM 0 HE1 PHE A 929 22.200 -5.954 -29.345 1.00 24.32 H new ATOM 0 HE2 PHE A 929 20.994 -2.946 -26.575 1.00 41.33 H new ATOM 0 HZ PHE A 929 22.472 -4.823 -27.174 1.00 20.31 H new ATOM 309 N CYS A 930 17.152 -1.688 -32.641 1.00 45.04 N ATOM 310 CA CYS A 930 16.005 -1.438 -33.507 1.00 44.20 C ATOM 311 C CYS A 930 15.111 -2.670 -33.594 1.00 32.02 C ATOM 312 O CYS A 930 14.813 -3.158 -34.684 1.00 42.02 O ATOM 313 CB CYS A 930 16.474 -1.033 -34.906 1.00 21.55 C ATOM 314 SG CYS A 930 15.282 -0.029 -35.822 1.00 4.33 S ATOM 0 H CYS A 930 17.185 -1.103 -31.806 1.00 45.04 H new ATOM 0 HA CYS A 930 15.426 -0.621 -33.075 1.00 44.20 H new ATOM 0 HB2 CYS A 930 17.408 -0.478 -34.818 1.00 21.55 H new ATOM 0 HB3 CYS A 930 16.691 -1.934 -35.480 1.00 21.55 H new ATOM 0 HG CYS A 930 15.769 0.265 -36.991 1.00 4.33 H new ATOM 320 N ASP A 931 14.687 -3.169 -32.438 1.00 74.01 N ATOM 321 CA ASP A 931 13.826 -4.345 -32.383 1.00 22.21 C ATOM 322 C ASP A 931 12.785 -4.206 -31.277 1.00 1.54 C ATOM 323 O ASP A 931 12.931 -4.779 -30.197 1.00 63.22 O ATOM 324 CB ASP A 931 14.663 -5.605 -32.157 1.00 30.44 C ATOM 325 CG ASP A 931 15.568 -5.918 -33.332 1.00 72.31 C ATOM 326 OD1 ASP A 931 15.043 -6.287 -34.404 1.00 13.02 O ATOM 327 OD2 ASP A 931 16.801 -5.794 -33.181 1.00 11.22 O ATOM 0 H ASP A 931 14.925 -2.778 -31.527 1.00 74.01 H new ATOM 0 HA ASP A 931 13.306 -4.429 -33.337 1.00 22.21 H new ATOM 0 HB2 ASP A 931 15.268 -5.479 -31.259 1.00 30.44 H new ATOM 0 HB3 ASP A 931 13.999 -6.451 -31.978 1.00 30.44 H new ATOM 332 N ARG A 932 11.735 -3.439 -31.553 1.00 2.15 N ATOM 333 CA ARG A 932 10.671 -3.222 -30.580 1.00 10.10 C ATOM 334 C ARG A 932 10.028 -4.545 -30.173 1.00 42.33 C ATOM 335 O ARG A 932 9.482 -4.668 -29.078 1.00 33.44 O ATOM 336 CB ARG A 932 9.609 -2.282 -31.155 1.00 25.31 C ATOM 337 CG ARG A 932 8.675 -2.954 -32.148 1.00 10.12 C ATOM 338 CD ARG A 932 9.385 -3.272 -33.454 1.00 45.11 C ATOM 339 NE ARG A 932 10.062 -2.102 -34.008 1.00 22.20 N ATOM 340 CZ ARG A 932 11.029 -2.174 -34.916 1.00 52.13 C ATOM 341 NH1 ARG A 932 11.430 -3.353 -35.371 1.00 33.12 N ATOM 342 NH2 ARG A 932 11.596 -1.064 -35.372 1.00 62.41 N ATOM 0 H ARG A 932 11.598 -2.958 -32.442 1.00 2.15 H new ATOM 0 HA ARG A 932 11.111 -2.764 -29.694 1.00 10.10 H new ATOM 0 HB2 ARG A 932 9.019 -1.869 -30.336 1.00 25.31 H new ATOM 0 HB3 ARG A 932 10.105 -1.444 -31.645 1.00 25.31 H new ATOM 0 HG2 ARG A 932 8.281 -3.873 -31.714 1.00 10.12 H new ATOM 0 HG3 ARG A 932 7.823 -2.304 -32.345 1.00 10.12 H new ATOM 0 HD2 ARG A 932 10.112 -4.066 -33.287 1.00 45.11 H new ATOM 0 HD3 ARG A 932 8.662 -3.649 -34.177 1.00 45.11 H new ATOM 0 HE ARG A 932 9.777 -1.179 -33.680 1.00 22.20 H new ATOM 0 HH11 ARG A 932 10.996 -4.208 -35.024 1.00 33.12 H new ATOM 0 HH12 ARG A 932 12.173 -3.405 -36.068 1.00 33.12 H new ATOM 0 HH21 ARG A 932 11.289 -0.155 -35.025 1.00 62.41 H new ATOM 0 HH22 ARG A 932 12.338 -1.120 -36.069 1.00 62.41 H new ATOM 356 N GLN A 933 10.098 -5.529 -31.064 1.00 31.04 N ATOM 357 CA GLN A 933 9.522 -6.842 -30.797 1.00 54.42 C ATOM 358 C GLN A 933 10.342 -7.595 -29.755 1.00 71.04 C ATOM 359 O GLN A 933 9.792 -8.184 -28.824 1.00 12.44 O ATOM 360 CB GLN A 933 9.441 -7.658 -32.088 1.00 60.22 C ATOM 361 CG GLN A 933 8.435 -7.115 -33.090 1.00 42.31 C ATOM 362 CD GLN A 933 7.312 -8.091 -33.378 1.00 21.41 C ATOM 363 OE1 GLN A 933 7.505 -9.307 -33.335 1.00 53.11 O ATOM 364 NE2 GLN A 933 6.130 -7.564 -33.673 1.00 73.13 N ATOM 0 H GLN A 933 10.547 -5.442 -31.976 1.00 31.04 H new ATOM 0 HA GLN A 933 8.516 -6.697 -30.404 1.00 54.42 H new ATOM 0 HB2 GLN A 933 10.426 -7.685 -32.553 1.00 60.22 H new ATOM 0 HB3 GLN A 933 9.177 -8.686 -31.842 1.00 60.22 H new ATOM 0 HG2 GLN A 933 8.014 -6.185 -32.708 1.00 42.31 H new ATOM 0 HG3 GLN A 933 8.949 -6.874 -34.020 1.00 42.31 H new ATOM 0 HE21 GLN A 933 6.015 -6.551 -33.697 1.00 73.13 H new ATOM 0 HE22 GLN A 933 5.337 -8.172 -33.875 1.00 73.13 H new ATOM 373 N LEU A 934 11.660 -7.573 -29.919 1.00 20.40 N ATOM 374 CA LEU A 934 12.557 -8.255 -28.992 1.00 43.04 C ATOM 375 C LEU A 934 12.469 -7.642 -27.599 1.00 3.43 C ATOM 376 O LEU A 934 12.249 -8.345 -26.613 1.00 43.44 O ATOM 377 CB LEU A 934 13.998 -8.186 -29.503 1.00 13.34 C ATOM 378 CG LEU A 934 14.509 -9.424 -30.239 1.00 61.15 C ATOM 379 CD1 LEU A 934 13.516 -9.858 -31.306 1.00 61.43 C ATOM 380 CD2 LEU A 934 15.873 -9.152 -30.857 1.00 1.01 C ATOM 0 H LEU A 934 12.131 -7.091 -30.684 1.00 20.40 H new ATOM 0 HA LEU A 934 12.250 -9.299 -28.929 1.00 43.04 H new ATOM 0 HB2 LEU A 934 14.085 -7.329 -30.171 1.00 13.34 H new ATOM 0 HB3 LEU A 934 14.655 -7.996 -28.654 1.00 13.34 H new ATOM 0 HG LEU A 934 14.614 -10.234 -29.518 1.00 61.15 H new ATOM 0 HD11 LEU A 934 13.897 -10.741 -31.820 1.00 61.43 H new ATOM 0 HD12 LEU A 934 12.560 -10.094 -30.839 1.00 61.43 H new ATOM 0 HD13 LEU A 934 13.379 -9.051 -32.025 1.00 61.43 H new ATOM 0 HD21 LEU A 934 16.221 -10.044 -31.377 1.00 1.01 H new ATOM 0 HD22 LEU A 934 15.794 -8.327 -31.565 1.00 1.01 H new ATOM 0 HD23 LEU A 934 16.582 -8.889 -30.072 1.00 1.01 H new ATOM 392 N ASN A 935 12.641 -6.326 -27.525 1.00 13.30 N ATOM 393 CA ASN A 935 12.579 -5.617 -26.252 1.00 31.02 C ATOM 394 C ASN A 935 11.274 -5.922 -25.522 1.00 41.23 C ATOM 395 O ASN A 935 11.215 -5.890 -24.292 1.00 45.03 O ATOM 396 CB ASN A 935 12.710 -4.109 -26.477 1.00 24.33 C ATOM 397 CG ASN A 935 13.757 -3.770 -27.521 1.00 13.44 C ATOM 398 OD1 ASN A 935 14.831 -4.369 -27.557 1.00 22.33 O ATOM 399 ND2 ASN A 935 13.446 -2.803 -28.376 1.00 42.33 N ATOM 0 H ASN A 935 12.824 -5.729 -28.332 1.00 13.30 H new ATOM 0 HA ASN A 935 13.409 -5.959 -25.634 1.00 31.02 H new ATOM 0 HB2 ASN A 935 11.746 -3.706 -26.788 1.00 24.33 H new ATOM 0 HB3 ASN A 935 12.969 -3.625 -25.535 1.00 24.33 H new ATOM 0 HD21 ASN A 935 14.110 -2.530 -29.100 1.00 42.33 H new ATOM 0 HD22 ASN A 935 12.543 -2.334 -28.309 1.00 42.33 H new ATOM 406 N LEU A 936 10.230 -6.218 -26.288 1.00 52.42 N ATOM 407 CA LEU A 936 8.925 -6.529 -25.716 1.00 32.24 C ATOM 408 C LEU A 936 8.918 -7.926 -25.104 1.00 23.45 C ATOM 409 O LEU A 936 8.528 -8.108 -23.950 1.00 42.40 O ATOM 410 CB LEU A 936 7.838 -6.424 -26.787 1.00 33.24 C ATOM 411 CG LEU A 936 6.431 -6.097 -26.285 1.00 73.20 C ATOM 412 CD1 LEU A 936 5.914 -7.208 -25.384 1.00 12.33 C ATOM 413 CD2 LEU A 936 6.423 -4.764 -25.551 1.00 34.55 C ATOM 0 H LEU A 936 10.262 -6.249 -27.307 1.00 52.42 H new ATOM 0 HA LEU A 936 8.720 -5.805 -24.927 1.00 32.24 H new ATOM 0 HB2 LEU A 936 8.134 -5.657 -27.503 1.00 33.24 H new ATOM 0 HB3 LEU A 936 7.798 -7.368 -27.330 1.00 33.24 H new ATOM 0 HG LEU A 936 5.768 -6.018 -27.146 1.00 73.20 H new ATOM 0 HD11 LEU A 936 4.912 -6.958 -25.036 1.00 12.33 H new ATOM 0 HD12 LEU A 936 5.881 -8.144 -25.942 1.00 12.33 H new ATOM 0 HD13 LEU A 936 6.578 -7.320 -24.527 1.00 12.33 H new ATOM 0 HD21 LEU A 936 5.414 -4.547 -25.201 1.00 34.55 H new ATOM 0 HD22 LEU A 936 7.100 -4.814 -24.698 1.00 34.55 H new ATOM 0 HD23 LEU A 936 6.750 -3.974 -26.227 1.00 34.55 H new ATOM 425 N ARG A 937 9.355 -8.910 -25.883 1.00 73.31 N ATOM 426 CA ARG A 937 9.400 -10.291 -25.417 1.00 60.14 C ATOM 427 C ARG A 937 10.453 -10.463 -24.326 1.00 50.54 C ATOM 428 O ARG A 937 10.325 -11.324 -23.455 1.00 41.20 O ATOM 429 CB ARG A 937 9.700 -11.235 -26.583 1.00 73.31 C ATOM 430 CG ARG A 937 11.182 -11.368 -26.894 1.00 54.32 C ATOM 431 CD ARG A 937 11.790 -12.578 -26.203 1.00 11.23 C ATOM 432 NE ARG A 937 11.139 -13.822 -26.604 1.00 21.11 N ATOM 433 CZ ARG A 937 11.463 -15.013 -26.112 1.00 43.31 C ATOM 434 NH1 ARG A 937 12.425 -15.120 -25.205 1.00 54.23 N ATOM 435 NH2 ARG A 937 10.825 -16.099 -26.527 1.00 70.51 N ATOM 0 H ARG A 937 9.683 -8.777 -26.840 1.00 73.31 H new ATOM 0 HA ARG A 937 8.424 -10.539 -24.999 1.00 60.14 H new ATOM 0 HB2 ARG A 937 9.296 -12.221 -26.354 1.00 73.31 H new ATOM 0 HB3 ARG A 937 9.182 -10.876 -27.472 1.00 73.31 H new ATOM 0 HG2 ARG A 937 11.322 -11.454 -27.971 1.00 54.32 H new ATOM 0 HG3 ARG A 937 11.704 -10.466 -26.576 1.00 54.32 H new ATOM 0 HD2 ARG A 937 12.853 -12.633 -26.438 1.00 11.23 H new ATOM 0 HD3 ARG A 937 11.708 -12.458 -25.123 1.00 11.23 H new ATOM 0 HE ARG A 937 10.395 -13.774 -27.300 1.00 21.11 H new ATOM 0 HH11 ARG A 937 12.918 -14.287 -24.884 1.00 54.23 H new ATOM 0 HH12 ARG A 937 12.672 -16.035 -24.829 1.00 54.23 H new ATOM 0 HH21 ARG A 937 10.085 -16.020 -27.224 1.00 70.51 H new ATOM 0 HH22 ARG A 937 11.074 -17.013 -26.149 1.00 70.51 H new ATOM 449 N LEU A 938 11.493 -9.638 -24.381 1.00 21.04 N ATOM 450 CA LEU A 938 12.569 -9.698 -23.397 1.00 62.24 C ATOM 451 C LEU A 938 12.117 -9.122 -22.060 1.00 3.54 C ATOM 452 O LEU A 938 12.381 -9.696 -21.003 1.00 22.34 O ATOM 453 CB LEU A 938 13.795 -8.937 -23.906 1.00 55.21 C ATOM 454 CG LEU A 938 14.946 -9.794 -24.434 1.00 54.32 C ATOM 455 CD1 LEU A 938 15.429 -10.757 -23.362 1.00 25.23 C ATOM 456 CD2 LEU A 938 14.517 -10.553 -25.682 1.00 12.35 C ATOM 0 H LEU A 938 11.614 -8.920 -25.096 1.00 21.04 H new ATOM 0 HA LEU A 938 12.835 -10.745 -23.249 1.00 62.24 H new ATOM 0 HB2 LEU A 938 13.475 -8.264 -24.701 1.00 55.21 H new ATOM 0 HB3 LEU A 938 14.174 -8.315 -23.095 1.00 55.21 H new ATOM 0 HG LEU A 938 15.772 -9.135 -24.700 1.00 54.32 H new ATOM 0 HD11 LEU A 938 16.248 -11.359 -23.756 1.00 25.23 H new ATOM 0 HD12 LEU A 938 15.776 -10.193 -22.496 1.00 25.23 H new ATOM 0 HD13 LEU A 938 14.609 -11.411 -23.064 1.00 25.23 H new ATOM 0 HD21 LEU A 938 15.349 -11.158 -26.044 1.00 12.35 H new ATOM 0 HD22 LEU A 938 13.674 -11.201 -25.442 1.00 12.35 H new ATOM 0 HD23 LEU A 938 14.220 -9.844 -26.455 1.00 12.35 H new ATOM 468 N LEU A 939 11.433 -7.984 -22.112 1.00 44.15 N ATOM 469 CA LEU A 939 10.942 -7.330 -20.905 1.00 11.23 C ATOM 470 C LEU A 939 10.080 -8.282 -20.082 1.00 71.00 C ATOM 471 O LEU A 939 10.251 -8.400 -18.868 1.00 74.45 O ATOM 472 CB LEU A 939 10.137 -6.081 -21.269 1.00 3.22 C ATOM 473 CG LEU A 939 10.935 -4.783 -21.400 1.00 62.02 C ATOM 474 CD1 LEU A 939 10.080 -3.692 -22.026 1.00 3.24 C ATOM 475 CD2 LEU A 939 11.460 -4.340 -20.042 1.00 52.32 C ATOM 0 H LEU A 939 11.206 -7.495 -22.978 1.00 44.15 H new ATOM 0 HA LEU A 939 11.803 -7.037 -20.304 1.00 11.23 H new ATOM 0 HB2 LEU A 939 9.624 -6.266 -22.213 1.00 3.22 H new ATOM 0 HB3 LEU A 939 9.367 -5.936 -20.511 1.00 3.22 H new ATOM 0 HG LEU A 939 11.788 -4.967 -22.054 1.00 62.02 H new ATOM 0 HD11 LEU A 939 10.664 -2.776 -22.111 1.00 3.24 H new ATOM 0 HD12 LEU A 939 9.755 -4.008 -23.017 1.00 3.24 H new ATOM 0 HD13 LEU A 939 9.207 -3.509 -21.399 1.00 3.24 H new ATOM 0 HD21 LEU A 939 12.025 -3.415 -20.155 1.00 52.32 H new ATOM 0 HD22 LEU A 939 10.622 -4.173 -19.365 1.00 52.32 H new ATOM 0 HD23 LEU A 939 12.109 -5.114 -19.633 1.00 52.32 H new ATOM 487 N LYS A 940 9.154 -8.961 -20.751 1.00 22.21 N ATOM 488 CA LYS A 940 8.267 -9.906 -20.084 1.00 32.52 C ATOM 489 C LYS A 940 9.042 -11.121 -19.584 1.00 25.11 C ATOM 490 O LYS A 940 8.618 -11.801 -18.649 1.00 53.52 O ATOM 491 CB LYS A 940 7.156 -10.354 -21.036 1.00 70.25 C ATOM 492 CG LYS A 940 6.371 -9.202 -21.640 1.00 63.30 C ATOM 493 CD LYS A 940 4.987 -9.087 -21.024 1.00 2.02 C ATOM 494 CE LYS A 940 4.176 -7.979 -21.678 1.00 44.20 C ATOM 495 NZ LYS A 940 2.812 -7.870 -21.092 1.00 12.22 N ATOM 0 H LYS A 940 8.999 -8.874 -21.755 1.00 22.21 H new ATOM 0 HA LYS A 940 7.821 -9.403 -19.226 1.00 32.52 H new ATOM 0 HB2 LYS A 940 7.594 -10.945 -21.840 1.00 70.25 H new ATOM 0 HB3 LYS A 940 6.470 -11.008 -20.498 1.00 70.25 H new ATOM 0 HG2 LYS A 940 6.916 -8.270 -21.489 1.00 63.30 H new ATOM 0 HG3 LYS A 940 6.280 -9.347 -22.716 1.00 63.30 H new ATOM 0 HD2 LYS A 940 4.461 -10.036 -21.130 1.00 2.02 H new ATOM 0 HD3 LYS A 940 5.078 -8.891 -19.956 1.00 2.02 H new ATOM 0 HE2 LYS A 940 4.698 -7.029 -21.561 1.00 44.20 H new ATOM 0 HE3 LYS A 940 4.097 -8.170 -22.748 1.00 44.20 H new ATOM 0 HZ1 LYS A 940 2.291 -7.104 -21.565 1.00 12.22 H new ATOM 0 HZ2 LYS A 940 2.304 -8.768 -21.226 1.00 12.22 H new ATOM 0 HZ3 LYS A 940 2.886 -7.662 -20.076 1.00 12.22 H new ATOM 509 N LYS A 941 10.183 -11.388 -20.211 1.00 72.44 N ATOM 510 CA LYS A 941 11.020 -12.519 -19.829 1.00 61.21 C ATOM 511 C LYS A 941 11.780 -12.222 -18.540 1.00 62.34 C ATOM 512 O LYS A 941 11.829 -13.052 -17.632 1.00 1.15 O ATOM 513 CB LYS A 941 12.007 -12.852 -20.951 1.00 11.34 C ATOM 514 CG LYS A 941 13.081 -13.845 -20.541 1.00 52.23 C ATOM 515 CD LYS A 941 14.104 -14.046 -21.646 1.00 45.00 C ATOM 516 CE LYS A 941 15.290 -14.868 -21.164 1.00 60.13 C ATOM 517 NZ LYS A 941 15.837 -15.738 -22.243 1.00 12.54 N ATOM 0 H LYS A 941 10.549 -10.836 -20.987 1.00 72.44 H new ATOM 0 HA LYS A 941 10.371 -13.378 -19.658 1.00 61.21 H new ATOM 0 HB2 LYS A 941 11.456 -13.256 -21.800 1.00 11.34 H new ATOM 0 HB3 LYS A 941 12.484 -11.932 -21.289 1.00 11.34 H new ATOM 0 HG2 LYS A 941 13.582 -13.490 -19.640 1.00 52.23 H new ATOM 0 HG3 LYS A 941 12.619 -14.801 -20.293 1.00 52.23 H new ATOM 0 HD2 LYS A 941 13.633 -14.546 -22.493 1.00 45.00 H new ATOM 0 HD3 LYS A 941 14.452 -13.076 -22.002 1.00 45.00 H new ATOM 0 HE2 LYS A 941 16.073 -14.200 -20.804 1.00 60.13 H new ATOM 0 HE3 LYS A 941 14.985 -15.485 -20.319 1.00 60.13 H new ATOM 0 HZ1 LYS A 941 16.644 -16.282 -21.875 1.00 12.54 H new ATOM 0 HZ2 LYS A 941 15.098 -16.393 -22.569 1.00 12.54 H new ATOM 0 HZ3 LYS A 941 16.152 -15.147 -23.039 1.00 12.54 H new ATOM 531 N HIS A 942 12.371 -11.034 -18.467 1.00 51.34 N ATOM 532 CA HIS A 942 13.127 -10.627 -17.288 1.00 51.12 C ATOM 533 C HIS A 942 12.234 -9.881 -16.301 1.00 60.20 C ATOM 534 O HIS A 942 12.686 -9.458 -15.238 1.00 41.32 O ATOM 535 CB HIS A 942 14.308 -9.744 -17.693 1.00 72.11 C ATOM 536 CG HIS A 942 15.236 -10.397 -18.670 1.00 43.13 C ATOM 537 ND1 HIS A 942 16.239 -11.264 -18.292 1.00 23.05 N ATOM 538 CD2 HIS A 942 15.309 -10.307 -20.019 1.00 15.51 C ATOM 539 CE1 HIS A 942 16.890 -11.677 -19.365 1.00 35.34 C ATOM 540 NE2 HIS A 942 16.344 -11.111 -20.426 1.00 60.31 N ATOM 0 H HIS A 942 12.341 -10.336 -19.210 1.00 51.34 H new ATOM 0 HA HIS A 942 13.505 -11.526 -16.801 1.00 51.12 H new ATOM 0 HB2 HIS A 942 13.928 -8.820 -18.128 1.00 72.11 H new ATOM 0 HB3 HIS A 942 14.869 -9.469 -16.800 1.00 72.11 H new ATOM 0 HD1 HIS A 942 16.446 -11.543 -17.333 1.00 23.05 H new ATOM 0 HD2 HIS A 942 14.671 -9.713 -20.656 1.00 15.51 H new ATOM 0 HE1 HIS A 942 17.726 -12.361 -19.373 1.00 35.34 H new ATOM 548 N ASN A 943 10.964 -9.724 -16.661 1.00 43.00 N ATOM 549 CA ASN A 943 10.008 -9.028 -15.807 1.00 64.03 C ATOM 550 C ASN A 943 10.373 -7.553 -15.673 1.00 14.41 C ATOM 551 O ASN A 943 10.804 -7.103 -14.611 1.00 31.11 O ATOM 552 CB ASN A 943 9.959 -9.681 -14.424 1.00 53.43 C ATOM 553 CG ASN A 943 9.993 -11.195 -14.498 1.00 53.00 C ATOM 554 OD1 ASN A 943 9.250 -11.807 -15.266 1.00 1.01 O ATOM 555 ND2 ASN A 943 10.857 -11.807 -13.697 1.00 43.11 N ATOM 0 H ASN A 943 10.573 -10.069 -17.538 1.00 43.00 H new ATOM 0 HA ASN A 943 9.024 -9.100 -16.270 1.00 64.03 H new ATOM 0 HB2 ASN A 943 10.802 -9.330 -13.829 1.00 53.43 H new ATOM 0 HB3 ASN A 943 9.052 -9.365 -13.908 1.00 53.43 H new ATOM 0 HD21 ASN A 943 10.924 -12.825 -13.702 1.00 43.11 H new ATOM 0 HD22 ASN A 943 11.453 -11.259 -13.077 1.00 43.11 H new ATOM 562 N TYR A 944 10.195 -6.804 -16.756 1.00 64.30 N ATOM 563 CA TYR A 944 10.507 -5.380 -16.760 1.00 51.12 C ATOM 564 C TYR A 944 11.940 -5.134 -16.298 1.00 70.22 C ATOM 565 O TYR A 944 12.187 -4.316 -15.413 1.00 71.22 O ATOM 566 CB TYR A 944 9.532 -4.621 -15.859 1.00 55.53 C ATOM 567 CG TYR A 944 8.231 -4.262 -16.542 1.00 11.32 C ATOM 568 CD1 TYR A 944 7.506 -5.217 -17.244 1.00 51.32 C ATOM 569 CD2 TYR A 944 7.727 -2.968 -16.485 1.00 64.13 C ATOM 570 CE1 TYR A 944 6.317 -4.893 -17.870 1.00 64.50 C ATOM 571 CE2 TYR A 944 6.539 -2.636 -17.107 1.00 22.33 C ATOM 572 CZ TYR A 944 5.838 -3.602 -17.798 1.00 20.20 C ATOM 573 OH TYR A 944 4.655 -3.275 -18.420 1.00 33.34 O ATOM 0 H TYR A 944 9.836 -7.160 -17.642 1.00 64.30 H new ATOM 0 HA TYR A 944 10.407 -5.015 -17.782 1.00 51.12 H new ATOM 0 HB2 TYR A 944 9.316 -5.228 -14.980 1.00 55.53 H new ATOM 0 HB3 TYR A 944 10.012 -3.708 -15.506 1.00 55.53 H new ATOM 0 HD1 TYR A 944 7.878 -6.229 -17.302 1.00 51.32 H new ATOM 0 HD2 TYR A 944 8.274 -2.209 -15.945 1.00 64.13 H new ATOM 0 HE1 TYR A 944 5.766 -5.647 -18.413 1.00 64.50 H new ATOM 0 HE2 TYR A 944 6.161 -1.626 -17.052 1.00 22.33 H new ATOM 0 HH TYR A 944 4.459 -2.326 -18.272 1.00 33.34 H new ATOM 583 N ASN A 945 12.881 -5.849 -16.906 1.00 24.44 N ATOM 584 CA ASN A 945 14.291 -5.710 -16.558 1.00 32.03 C ATOM 585 C ASN A 945 15.106 -5.251 -17.763 1.00 72.20 C ATOM 586 O ASN A 945 15.783 -6.052 -18.408 1.00 63.00 O ATOM 587 CB ASN A 945 14.841 -7.037 -16.031 1.00 41.10 C ATOM 588 CG ASN A 945 15.836 -6.843 -14.903 1.00 31.21 C ATOM 589 OD1 ASN A 945 16.829 -5.991 -15.130 1.00 51.34 O flip ATOM 590 ND2 ASN A 945 15.713 -7.453 -13.840 1.00 14.24 N flip ATOM 0 H ASN A 945 12.693 -6.530 -17.642 1.00 24.44 H new ATOM 0 HA ASN A 945 14.374 -4.954 -15.777 1.00 32.03 H new ATOM 0 HB2 ASN A 945 14.015 -7.656 -15.681 1.00 41.10 H new ATOM 0 HB3 ASN A 945 15.321 -7.578 -16.847 1.00 41.10 H new ATOM 0 HD21 ASN A 945 14.934 -8.098 -13.709 1.00 14.24 H new ATOM 0 HD22 ASN A 945 16.390 -7.313 -13.090 1.00 14.24 H new ATOM 597 N ILE A 946 15.035 -3.958 -18.060 1.00 65.12 N ATOM 598 CA ILE A 946 15.768 -3.393 -19.186 1.00 50.35 C ATOM 599 C ILE A 946 17.242 -3.782 -19.135 1.00 15.41 C ATOM 600 O ILE A 946 17.857 -4.064 -20.164 1.00 10.21 O ATOM 601 CB ILE A 946 15.655 -1.857 -19.218 1.00 32.02 C ATOM 602 CG1 ILE A 946 16.466 -1.288 -20.383 1.00 43.32 C ATOM 603 CG2 ILE A 946 16.125 -1.264 -17.898 1.00 64.30 C ATOM 604 CD1 ILE A 946 15.999 -1.772 -21.738 1.00 43.31 C ATOM 0 H ILE A 946 14.478 -3.282 -17.537 1.00 65.12 H new ATOM 0 HA ILE A 946 15.318 -3.802 -20.091 1.00 50.35 H new ATOM 0 HB ILE A 946 14.609 -1.587 -19.363 1.00 32.02 H new ATOM 0 HG12 ILE A 946 16.411 -0.200 -20.356 1.00 43.32 H new ATOM 0 HG13 ILE A 946 17.514 -1.557 -20.251 1.00 43.32 H new ATOM 0 HG21 ILE A 946 16.039 -0.178 -17.936 1.00 64.30 H new ATOM 0 HG22 ILE A 946 15.508 -1.649 -17.086 1.00 64.30 H new ATOM 0 HG23 ILE A 946 17.165 -1.540 -17.725 1.00 64.30 H new ATOM 0 HD11 ILE A 946 16.619 -1.328 -22.517 1.00 43.31 H new ATOM 0 HD12 ILE A 946 16.080 -2.858 -21.784 1.00 43.31 H new ATOM 0 HD13 ILE A 946 14.960 -1.479 -21.891 1.00 43.31 H new ATOM 616 N LEU A 947 17.802 -3.796 -17.931 1.00 32.45 N ATOM 617 CA LEU A 947 19.204 -4.153 -17.743 1.00 71.13 C ATOM 618 C LEU A 947 19.519 -5.491 -18.406 1.00 14.34 C ATOM 619 O LEU A 947 20.460 -5.598 -19.191 1.00 30.31 O ATOM 620 CB LEU A 947 19.539 -4.218 -16.252 1.00 45.13 C ATOM 621 CG LEU A 947 19.071 -3.033 -15.407 1.00 30.01 C ATOM 622 CD1 LEU A 947 19.543 -3.183 -13.969 1.00 62.41 C ATOM 623 CD2 LEU A 947 19.571 -1.724 -16.000 1.00 53.21 C ATOM 0 H LEU A 947 17.307 -3.564 -17.070 1.00 32.45 H new ATOM 0 HA LEU A 947 19.816 -3.383 -18.213 1.00 71.13 H new ATOM 0 HB2 LEU A 947 19.101 -5.127 -15.841 1.00 45.13 H new ATOM 0 HB3 LEU A 947 20.620 -4.309 -16.147 1.00 45.13 H new ATOM 0 HG LEU A 947 17.981 -3.018 -15.411 1.00 30.01 H new ATOM 0 HD11 LEU A 947 19.200 -2.330 -13.383 1.00 62.41 H new ATOM 0 HD12 LEU A 947 19.135 -4.101 -13.546 1.00 62.41 H new ATOM 0 HD13 LEU A 947 20.632 -3.225 -13.946 1.00 62.41 H new ATOM 0 HD21 LEU A 947 19.228 -0.892 -15.385 1.00 53.21 H new ATOM 0 HD22 LEU A 947 20.661 -1.730 -16.028 1.00 53.21 H new ATOM 0 HD23 LEU A 947 19.183 -1.611 -17.012 1.00 53.21 H new ATOM 635 N GLN A 948 18.723 -6.506 -18.084 1.00 42.23 N ATOM 636 CA GLN A 948 18.917 -7.836 -18.650 1.00 13.12 C ATOM 637 C GLN A 948 18.476 -7.876 -20.109 1.00 63.24 C ATOM 638 O GLN A 948 19.065 -8.583 -20.927 1.00 22.50 O ATOM 639 CB GLN A 948 18.138 -8.875 -17.841 1.00 24.10 C ATOM 640 CG GLN A 948 18.466 -8.861 -16.357 1.00 25.13 C ATOM 641 CD GLN A 948 19.751 -9.600 -16.036 1.00 13.01 C ATOM 642 OE1 GLN A 948 20.715 -9.009 -15.549 1.00 22.43 O ATOM 643 NE2 GLN A 948 19.770 -10.900 -16.308 1.00 1.42 N ATOM 0 H GLN A 948 17.939 -6.433 -17.435 1.00 42.23 H new ATOM 0 HA GLN A 948 19.980 -8.072 -18.604 1.00 13.12 H new ATOM 0 HB2 GLN A 948 17.070 -8.698 -17.970 1.00 24.10 H new ATOM 0 HB3 GLN A 948 18.347 -9.867 -18.242 1.00 24.10 H new ATOM 0 HG2 GLN A 948 18.550 -7.829 -16.017 1.00 25.13 H new ATOM 0 HG3 GLN A 948 17.643 -9.313 -15.803 1.00 25.13 H new ATOM 0 HE21 GLN A 948 18.948 -11.349 -16.712 1.00 1.42 H new ATOM 0 HE22 GLN A 948 20.607 -11.450 -16.113 1.00 1.42 H new ATOM 652 N VAL A 949 17.436 -7.113 -20.430 1.00 4.20 N ATOM 653 CA VAL A 949 16.917 -7.061 -21.791 1.00 42.34 C ATOM 654 C VAL A 949 17.987 -6.590 -22.770 1.00 42.10 C ATOM 655 O VAL A 949 18.258 -7.248 -23.775 1.00 14.31 O ATOM 656 CB VAL A 949 15.698 -6.125 -21.892 1.00 10.23 C ATOM 657 CG1 VAL A 949 15.233 -6.006 -23.335 1.00 72.40 C ATOM 658 CG2 VAL A 949 14.571 -6.621 -20.999 1.00 31.33 C ATOM 0 H VAL A 949 16.936 -6.522 -19.765 1.00 4.20 H new ATOM 0 HA VAL A 949 16.611 -8.074 -22.051 1.00 42.34 H new ATOM 0 HB VAL A 949 15.994 -5.134 -21.549 1.00 10.23 H new ATOM 0 HG11 VAL A 949 14.371 -5.341 -23.386 1.00 72.40 H new ATOM 0 HG12 VAL A 949 16.040 -5.601 -23.945 1.00 72.40 H new ATOM 0 HG13 VAL A 949 14.954 -6.991 -23.710 1.00 72.40 H new ATOM 0 HG21 VAL A 949 13.718 -5.948 -21.082 1.00 31.33 H new ATOM 0 HG22 VAL A 949 14.275 -7.623 -21.310 1.00 31.33 H new ATOM 0 HG23 VAL A 949 14.912 -6.648 -19.964 1.00 31.33 H new ATOM 668 N VAL A 950 18.594 -5.446 -22.469 1.00 64.24 N ATOM 669 CA VAL A 950 19.637 -4.887 -23.322 1.00 20.24 C ATOM 670 C VAL A 950 20.823 -5.838 -23.435 1.00 22.24 C ATOM 671 O VAL A 950 21.348 -6.068 -24.525 1.00 1.03 O ATOM 672 CB VAL A 950 20.131 -3.530 -22.787 1.00 53.43 C ATOM 673 CG1 VAL A 950 21.254 -2.989 -23.659 1.00 23.24 C ATOM 674 CG2 VAL A 950 18.980 -2.537 -22.711 1.00 21.44 C ATOM 0 H VAL A 950 18.382 -4.889 -21.642 1.00 64.24 H new ATOM 0 HA VAL A 950 19.196 -4.742 -24.308 1.00 20.24 H new ATOM 0 HB VAL A 950 20.523 -3.677 -21.780 1.00 53.43 H new ATOM 0 HG11 VAL A 950 21.590 -2.030 -23.266 1.00 23.24 H new ATOM 0 HG12 VAL A 950 22.086 -3.693 -23.659 1.00 23.24 H new ATOM 0 HG13 VAL A 950 20.891 -2.856 -24.678 1.00 23.24 H new ATOM 0 HG21 VAL A 950 19.347 -1.583 -22.331 1.00 21.44 H new ATOM 0 HG22 VAL A 950 18.557 -2.393 -23.705 1.00 21.44 H new ATOM 0 HG23 VAL A 950 18.211 -2.922 -22.042 1.00 21.44 H new ATOM 684 N THR A 951 21.242 -6.391 -22.300 1.00 41.41 N ATOM 685 CA THR A 951 22.367 -7.317 -22.271 1.00 11.23 C ATOM 686 C THR A 951 22.076 -8.562 -23.101 1.00 12.13 C ATOM 687 O THR A 951 22.952 -9.072 -23.798 1.00 73.20 O ATOM 688 CB THR A 951 22.707 -7.742 -20.830 1.00 31.12 C ATOM 689 OG1 THR A 951 23.077 -6.596 -20.055 1.00 72.11 O ATOM 690 CG2 THR A 951 23.841 -8.756 -20.818 1.00 40.02 C ATOM 0 H THR A 951 20.819 -6.213 -21.389 1.00 41.41 H new ATOM 0 HA THR A 951 23.221 -6.791 -22.698 1.00 11.23 H new ATOM 0 HB THR A 951 21.822 -8.205 -20.393 1.00 31.12 H new ATOM 0 HG1 THR A 951 22.270 -6.164 -19.704 1.00 72.11 H new ATOM 0 HG21 THR A 951 24.063 -9.041 -19.790 1.00 40.02 H new ATOM 0 HG22 THR A 951 23.545 -9.640 -21.384 1.00 40.02 H new ATOM 0 HG23 THR A 951 24.728 -8.315 -21.272 1.00 40.02 H new ATOM 698 N GLU A 952 20.840 -9.045 -23.021 1.00 31.22 N ATOM 699 CA GLU A 952 20.435 -10.231 -23.766 1.00 33.44 C ATOM 700 C GLU A 952 20.601 -10.014 -25.267 1.00 33.31 C ATOM 701 O GLU A 952 21.290 -10.779 -25.944 1.00 55.40 O ATOM 702 CB GLU A 952 18.981 -10.588 -23.448 1.00 71.15 C ATOM 703 CG GLU A 952 18.639 -12.044 -23.715 1.00 63.43 C ATOM 704 CD GLU A 952 19.042 -12.957 -22.573 1.00 41.20 C ATOM 705 OE1 GLU A 952 18.363 -12.932 -21.525 1.00 44.32 O ATOM 706 OE2 GLU A 952 20.037 -13.696 -22.728 1.00 35.43 O ATOM 0 H GLU A 952 20.103 -8.634 -22.448 1.00 31.22 H new ATOM 0 HA GLU A 952 21.079 -11.057 -23.463 1.00 33.44 H new ATOM 0 HB2 GLU A 952 18.781 -10.363 -22.400 1.00 71.15 H new ATOM 0 HB3 GLU A 952 18.322 -9.954 -24.041 1.00 71.15 H new ATOM 0 HG2 GLU A 952 17.567 -12.136 -23.887 1.00 63.43 H new ATOM 0 HG3 GLU A 952 19.138 -12.369 -24.628 1.00 63.43 H new ATOM 713 N LEU A 953 19.964 -8.968 -25.781 1.00 44.40 N ATOM 714 CA LEU A 953 20.040 -8.649 -27.203 1.00 2.34 C ATOM 715 C LEU A 953 21.491 -8.555 -27.663 1.00 64.20 C ATOM 716 O LEU A 953 21.818 -8.908 -28.797 1.00 40.22 O ATOM 717 CB LEU A 953 19.316 -7.332 -27.489 1.00 44.13 C ATOM 718 CG LEU A 953 17.817 -7.437 -27.769 1.00 71.42 C ATOM 719 CD1 LEU A 953 17.147 -8.352 -26.755 1.00 5.51 C ATOM 720 CD2 LEU A 953 17.173 -6.059 -27.754 1.00 2.42 C ATOM 0 H LEU A 953 19.389 -8.326 -25.235 1.00 44.40 H new ATOM 0 HA LEU A 953 19.554 -9.452 -27.757 1.00 2.34 H new ATOM 0 HB2 LEU A 953 19.460 -6.669 -26.636 1.00 44.13 H new ATOM 0 HB3 LEU A 953 19.793 -6.857 -28.346 1.00 44.13 H new ATOM 0 HG LEU A 953 17.682 -7.868 -28.761 1.00 71.42 H new ATOM 0 HD11 LEU A 953 16.080 -8.414 -26.970 1.00 5.51 H new ATOM 0 HD12 LEU A 953 17.588 -9.347 -26.815 1.00 5.51 H new ATOM 0 HD13 LEU A 953 17.292 -7.951 -25.752 1.00 5.51 H new ATOM 0 HD21 LEU A 953 16.106 -6.154 -27.955 1.00 2.42 H new ATOM 0 HD22 LEU A 953 17.318 -5.600 -26.776 1.00 2.42 H new ATOM 0 HD23 LEU A 953 17.633 -5.434 -28.520 1.00 2.42 H new ATOM 732 N LEU A 954 22.359 -8.080 -26.776 1.00 34.31 N ATOM 733 CA LEU A 954 23.777 -7.943 -27.090 1.00 55.40 C ATOM 734 C LEU A 954 24.395 -9.297 -27.419 1.00 64.32 C ATOM 735 O LEU A 954 24.857 -9.524 -28.537 1.00 52.44 O ATOM 736 CB LEU A 954 24.519 -7.301 -25.916 1.00 61.54 C ATOM 737 CG LEU A 954 25.627 -6.313 -26.282 1.00 53.15 C ATOM 738 CD1 LEU A 954 26.570 -6.923 -27.308 1.00 35.21 C ATOM 739 CD2 LEU A 954 25.031 -5.015 -26.809 1.00 31.31 C ATOM 0 H LEU A 954 22.105 -7.783 -25.834 1.00 34.31 H new ATOM 0 HA LEU A 954 23.870 -7.301 -27.966 1.00 55.40 H new ATOM 0 HB2 LEU A 954 23.791 -6.784 -25.291 1.00 61.54 H new ATOM 0 HB3 LEU A 954 24.954 -8.095 -25.309 1.00 61.54 H new ATOM 0 HG LEU A 954 26.199 -6.089 -25.382 1.00 53.15 H new ATOM 0 HD11 LEU A 954 27.352 -6.205 -27.556 1.00 35.21 H new ATOM 0 HD12 LEU A 954 27.023 -7.824 -26.895 1.00 35.21 H new ATOM 0 HD13 LEU A 954 26.012 -7.177 -28.209 1.00 35.21 H new ATOM 0 HD21 LEU A 954 25.834 -4.323 -27.065 1.00 31.31 H new ATOM 0 HD22 LEU A 954 24.435 -5.223 -27.697 1.00 31.31 H new ATOM 0 HD23 LEU A 954 24.397 -4.568 -26.043 1.00 31.31 H new