USER MOD reduce.3.24.130724 H: found=0, std=0, add=327, rem=0, adj=6 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 942 HIS : no HE2:sc= -2.53 K(o=-1.9,f=-10!) USER MOD Set 1.2: A 948 GLN : amide:sc= 0.653 K(o=-1.9,f=-3.1) USER MOD Set 2.1: A 917 THR OG1 : rot 36:sc= 0.0408 USER MOD Set 2.2: A 944 TYR OH : rot 180:sc= 0 USER MOD Single : A 921 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 923 HIS : no HD1:sc= -0.812 X(o=-0.81,f=-0.49) USER MOD Single : A 927 MET CE :methyl 180:sc=-0.00771 (180deg=-0.00771) USER MOD Single : A 930 CYS SG : rot 180:sc= 0 USER MOD Single : A 933 GLN : amide:sc= -0.161 K(o=-0.16,f=-1.9!) USER MOD Single : A 935 ASN : amide:sc= -4.54 K(o=-4.5,f=-6.9!) 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 943 ASN : amide:sc= -0.267 X(o=-0.27,f=-0.6) USER MOD Single : A 945 ASN :FLIP amide:sc= -1.38 F(o=-2.6,f=-1.4) USER MOD Single : A 951 THR OG1 : rot 85:sc= 0.889 USER MOD ----------------------------------------------------------------- ATOM 114 N THR A 917 8.105 1.400 -20.051 1.00 63.32 N ATOM 115 CA THR A 917 8.681 0.613 -21.135 1.00 2.25 C ATOM 116 C THR A 917 9.108 1.505 -22.295 1.00 4.14 C ATOM 117 O THR A 917 10.104 1.233 -22.965 1.00 1.43 O ATOM 118 CB THR A 917 7.686 -0.442 -21.653 1.00 23.42 C ATOM 119 OG1 THR A 917 7.351 -1.357 -20.603 1.00 42.20 O ATOM 120 CG2 THR A 917 8.273 -1.207 -22.830 1.00 53.31 C ATOM 0 HA THR A 917 9.556 0.107 -20.728 1.00 2.25 H new ATOM 0 HB THR A 917 6.785 0.073 -21.987 1.00 23.42 H new ATOM 0 HG1 THR A 917 7.315 -0.877 -19.750 1.00 42.20 H new ATOM 0 HG21 THR A 917 7.552 -1.947 -23.179 1.00 53.31 H new ATOM 0 HG22 THR A 917 8.500 -0.512 -23.639 1.00 53.31 H new ATOM 0 HG23 THR A 917 9.187 -1.711 -22.517 1.00 53.31 H new ATOM 128 N ALA A 918 8.349 2.571 -22.526 1.00 4.20 N ATOM 129 CA ALA A 918 8.652 3.505 -23.604 1.00 34.32 C ATOM 130 C ALA A 918 10.034 4.122 -23.424 1.00 2.34 C ATOM 131 O ALA A 918 10.751 4.357 -24.396 1.00 12.30 O ATOM 132 CB ALA A 918 7.590 4.593 -23.673 1.00 23.22 C ATOM 0 H ALA A 918 7.520 2.809 -21.982 1.00 4.20 H new ATOM 0 HA ALA A 918 8.651 2.951 -24.543 1.00 34.32 H new ATOM 0 HB1 ALA A 918 7.828 5.283 -24.482 1.00 23.22 H new ATOM 0 HB2 ALA A 918 6.616 4.140 -23.858 1.00 23.22 H new ATOM 0 HB3 ALA A 918 7.564 5.136 -22.728 1.00 23.22 H new ATOM 138 N ALA A 919 10.402 4.384 -22.174 1.00 21.44 N ATOM 139 CA ALA A 919 11.699 4.973 -21.866 1.00 64.24 C ATOM 140 C ALA A 919 12.813 3.936 -21.974 1.00 54.22 C ATOM 141 O ALA A 919 13.899 4.227 -22.477 1.00 71.51 O ATOM 142 CB ALA A 919 11.683 5.590 -20.476 1.00 31.33 C ATOM 0 H ALA A 919 9.819 4.197 -21.358 1.00 21.44 H new ATOM 0 HA ALA A 919 11.896 5.757 -22.597 1.00 64.24 H new ATOM 0 HB1 ALA A 919 12.658 6.026 -20.260 1.00 31.33 H new ATOM 0 HB2 ALA A 919 10.920 6.367 -20.432 1.00 31.33 H new ATOM 0 HB3 ALA A 919 11.459 4.819 -19.738 1.00 31.33 H new ATOM 148 N LEU A 920 12.536 2.727 -21.499 1.00 24.13 N ATOM 149 CA LEU A 920 13.515 1.646 -21.541 1.00 44.21 C ATOM 150 C LEU A 920 13.825 1.248 -22.981 1.00 35.44 C ATOM 151 O LEU A 920 14.967 0.939 -23.318 1.00 21.04 O ATOM 152 CB LEU A 920 13.000 0.434 -20.764 1.00 32.24 C ATOM 153 CG LEU A 920 12.428 0.721 -19.375 1.00 20.32 C ATOM 154 CD1 LEU A 920 12.070 -0.577 -18.666 1.00 43.45 C ATOM 155 CD2 LEU A 920 13.418 1.527 -18.547 1.00 13.23 C ATOM 0 H LEU A 920 11.642 2.470 -21.080 1.00 24.13 H new ATOM 0 HA LEU A 920 14.434 2.003 -21.076 1.00 44.21 H new ATOM 0 HB2 LEU A 920 12.228 -0.053 -21.360 1.00 32.24 H new ATOM 0 HB3 LEU A 920 13.818 -0.279 -20.658 1.00 32.24 H new ATOM 0 HG LEU A 920 11.518 1.310 -19.492 1.00 20.32 H new ATOM 0 HD11 LEU A 920 11.665 -0.353 -17.679 1.00 43.45 H new ATOM 0 HD12 LEU A 920 11.325 -1.117 -19.250 1.00 43.45 H new ATOM 0 HD13 LEU A 920 12.964 -1.192 -18.560 1.00 43.45 H new ATOM 0 HD21 LEU A 920 12.994 1.722 -17.562 1.00 13.23 H new ATOM 0 HD22 LEU A 920 14.345 0.964 -18.438 1.00 13.23 H new ATOM 0 HD23 LEU A 920 13.625 2.473 -19.047 1.00 13.23 H new ATOM 167 N MET A 921 12.799 1.259 -23.825 1.00 73.45 N ATOM 168 CA MET A 921 12.962 0.901 -25.230 1.00 1.51 C ATOM 169 C MET A 921 13.978 1.815 -25.909 1.00 13.14 C ATOM 170 O MET A 921 14.734 1.381 -26.777 1.00 54.12 O ATOM 171 CB MET A 921 11.619 0.982 -25.958 1.00 41.23 C ATOM 172 CG MET A 921 10.717 -0.215 -25.704 1.00 40.52 C ATOM 173 SD MET A 921 9.804 -0.721 -27.174 1.00 51.43 S ATOM 174 CE MET A 921 8.518 0.525 -27.220 1.00 1.52 C ATOM 0 H MET A 921 11.847 1.512 -23.561 1.00 73.45 H new ATOM 0 HA MET A 921 13.332 -0.123 -25.278 1.00 1.51 H new ATOM 0 HB2 MET A 921 11.101 1.889 -25.648 1.00 41.23 H new ATOM 0 HB3 MET A 921 11.800 1.069 -27.029 1.00 41.23 H new ATOM 0 HG2 MET A 921 11.320 -1.051 -25.350 1.00 40.52 H new ATOM 0 HG3 MET A 921 10.012 0.028 -24.909 1.00 40.52 H new ATOM 0 HE1 MET A 921 7.869 0.347 -28.077 1.00 1.52 H new ATOM 0 HE2 MET A 921 7.930 0.475 -26.303 1.00 1.52 H new ATOM 0 HE3 MET A 921 8.971 1.513 -27.307 1.00 1.52 H new ATOM 184 N ALA A 922 13.989 3.082 -25.507 1.00 32.13 N ATOM 185 CA ALA A 922 14.913 4.056 -26.075 1.00 74.51 C ATOM 186 C ALA A 922 16.351 3.745 -25.677 1.00 65.41 C ATOM 187 O ALA A 922 17.292 4.078 -26.399 1.00 12.01 O ATOM 188 CB ALA A 922 14.534 5.462 -25.636 1.00 35.05 C ATOM 0 H ALA A 922 13.368 3.458 -24.790 1.00 32.13 H new ATOM 0 HA ALA A 922 14.843 3.996 -27.161 1.00 74.51 H new ATOM 0 HB1 ALA A 922 15.233 6.179 -26.068 1.00 35.05 H new ATOM 0 HB2 ALA A 922 13.524 5.690 -25.977 1.00 35.05 H new ATOM 0 HB3 ALA A 922 14.573 5.527 -24.549 1.00 35.05 H new ATOM 194 N HIS A 923 16.516 3.105 -24.524 1.00 24.52 N ATOM 195 CA HIS A 923 17.842 2.749 -24.030 1.00 31.33 C ATOM 196 C HIS A 923 18.509 1.730 -24.949 1.00 41.32 C ATOM 197 O HIS A 923 19.725 1.760 -25.147 1.00 75.33 O ATOM 198 CB HIS A 923 17.747 2.187 -22.611 1.00 35.30 C ATOM 199 CG HIS A 923 17.166 3.151 -21.623 1.00 33.43 C ATOM 200 ND1 HIS A 923 16.980 4.489 -21.897 1.00 10.22 N ATOM 201 CD2 HIS A 923 16.727 2.963 -20.356 1.00 54.11 C ATOM 202 CE1 HIS A 923 16.454 5.084 -20.841 1.00 75.31 C ATOM 203 NE2 HIS A 923 16.289 4.179 -19.892 1.00 43.44 N ATOM 0 H HIS A 923 15.749 2.822 -23.914 1.00 24.52 H new ATOM 0 HA HIS A 923 18.451 3.653 -24.015 1.00 31.33 H new ATOM 0 HB2 HIS A 923 17.137 1.284 -22.627 1.00 35.30 H new ATOM 0 HB3 HIS A 923 18.742 1.894 -22.278 1.00 35.30 H new ATOM 0 HD2 HIS A 923 16.722 2.030 -19.812 1.00 54.11 H new ATOM 0 HE1 HIS A 923 16.202 6.131 -20.766 1.00 75.31 H new ATOM 0 HE2 HIS A 923 15.900 4.355 -18.966 1.00 43.44 H new ATOM 211 N LEU A 924 17.707 0.830 -25.508 1.00 4.34 N ATOM 212 CA LEU A 924 18.220 -0.198 -26.406 1.00 22.40 C ATOM 213 C LEU A 924 18.496 0.377 -27.792 1.00 35.24 C ATOM 214 O LEU A 924 19.536 0.107 -28.392 1.00 2.13 O ATOM 215 CB LEU A 924 17.224 -1.355 -26.510 1.00 44.00 C ATOM 216 CG LEU A 924 16.842 -2.032 -25.193 1.00 54.43 C ATOM 217 CD1 LEU A 924 15.366 -1.817 -24.892 1.00 65.21 C ATOM 218 CD2 LEU A 924 17.167 -3.517 -25.243 1.00 24.23 C ATOM 0 H LEU A 924 16.699 0.792 -25.355 1.00 4.34 H new ATOM 0 HA LEU A 924 19.158 -0.570 -25.994 1.00 22.40 H new ATOM 0 HB2 LEU A 924 16.314 -0.984 -26.982 1.00 44.00 H new ATOM 0 HB3 LEU A 924 17.643 -2.110 -27.175 1.00 44.00 H new ATOM 0 HG LEU A 924 17.426 -1.580 -24.391 1.00 54.43 H new ATOM 0 HD11 LEU A 924 15.112 -2.305 -23.951 1.00 65.21 H new ATOM 0 HD12 LEU A 924 15.163 -0.749 -24.813 1.00 65.21 H new ATOM 0 HD13 LEU A 924 14.765 -2.242 -25.696 1.00 65.21 H new ATOM 0 HD21 LEU A 924 16.889 -3.982 -24.298 1.00 24.23 H new ATOM 0 HD22 LEU A 924 16.610 -3.984 -26.055 1.00 24.23 H new ATOM 0 HD23 LEU A 924 18.236 -3.650 -25.412 1.00 24.23 H new ATOM 230 N PHE A 925 17.557 1.172 -28.294 1.00 11.55 N ATOM 231 CA PHE A 925 17.699 1.787 -29.608 1.00 52.42 C ATOM 232 C PHE A 925 18.982 2.609 -29.689 1.00 24.51 C ATOM 233 O PHE A 925 19.555 2.779 -30.764 1.00 63.44 O ATOM 234 CB PHE A 925 16.491 2.677 -29.912 1.00 22.43 C ATOM 235 CG PHE A 925 15.177 1.954 -29.822 1.00 3.42 C ATOM 236 CD1 PHE A 925 15.064 0.640 -30.245 1.00 30.35 C ATOM 237 CD2 PHE A 925 14.056 2.590 -29.314 1.00 73.10 C ATOM 238 CE1 PHE A 925 13.856 -0.027 -30.164 1.00 11.35 C ATOM 239 CE2 PHE A 925 12.845 1.928 -29.230 1.00 51.42 C ATOM 240 CZ PHE A 925 12.745 0.618 -29.655 1.00 24.04 C ATOM 0 H PHE A 925 16.690 1.405 -27.811 1.00 11.55 H new ATOM 0 HA PHE A 925 17.751 0.990 -30.350 1.00 52.42 H new ATOM 0 HB2 PHE A 925 16.484 3.516 -29.216 1.00 22.43 H new ATOM 0 HB3 PHE A 925 16.600 3.094 -30.913 1.00 22.43 H new ATOM 0 HD1 PHE A 925 15.929 0.131 -30.643 1.00 30.35 H new ATOM 0 HD2 PHE A 925 14.129 3.614 -28.980 1.00 73.10 H new ATOM 0 HE1 PHE A 925 13.781 -1.051 -30.498 1.00 11.35 H new ATOM 0 HE2 PHE A 925 11.978 2.435 -28.832 1.00 51.42 H new ATOM 0 HZ PHE A 925 11.800 0.099 -29.590 1.00 24.04 H new ATOM 250 N GLU A 926 19.427 3.115 -28.543 1.00 53.30 N ATOM 251 CA GLU A 926 20.641 3.920 -28.484 1.00 64.24 C ATOM 252 C GLU A 926 21.859 3.097 -28.893 1.00 65.43 C ATOM 253 O GLU A 926 22.869 3.642 -29.339 1.00 31.43 O ATOM 254 CB GLU A 926 20.841 4.480 -27.075 1.00 11.52 C ATOM 255 CG GLU A 926 20.046 5.747 -26.805 1.00 74.22 C ATOM 256 CD GLU A 926 20.579 6.944 -27.568 1.00 10.14 C ATOM 257 OE1 GLU A 926 21.600 6.794 -28.270 1.00 70.25 O ATOM 258 OE2 GLU A 926 19.974 8.032 -27.461 1.00 63.32 O ATOM 0 H GLU A 926 18.965 2.982 -27.643 1.00 53.30 H new ATOM 0 HA GLU A 926 20.531 4.748 -29.184 1.00 64.24 H new ATOM 0 HB2 GLU A 926 20.556 3.720 -26.347 1.00 11.52 H new ATOM 0 HB3 GLU A 926 21.900 4.686 -26.922 1.00 11.52 H new ATOM 0 HG2 GLU A 926 19.003 5.582 -27.077 1.00 74.22 H new ATOM 0 HG3 GLU A 926 20.066 5.963 -25.737 1.00 74.22 H new ATOM 265 N MET A 927 21.756 1.781 -28.738 1.00 23.33 N ATOM 266 CA MET A 927 22.849 0.882 -29.091 1.00 72.21 C ATOM 267 C MET A 927 22.864 0.609 -30.592 1.00 23.32 C ATOM 268 O MET A 927 23.926 0.554 -31.212 1.00 33.15 O ATOM 269 CB MET A 927 22.723 -0.435 -28.323 1.00 21.05 C ATOM 270 CG MET A 927 22.958 -0.291 -26.828 1.00 10.04 C ATOM 271 SD MET A 927 23.541 -1.818 -26.066 1.00 11.32 S ATOM 272 CE MET A 927 25.252 -1.401 -25.740 1.00 22.53 C ATOM 0 H MET A 927 20.927 1.314 -28.370 1.00 23.33 H new ATOM 0 HA MET A 927 23.787 1.365 -28.817 1.00 72.21 H new ATOM 0 HB2 MET A 927 21.728 -0.849 -28.488 1.00 21.05 H new ATOM 0 HB3 MET A 927 23.437 -1.152 -28.728 1.00 21.05 H new ATOM 0 HG2 MET A 927 23.688 0.499 -26.653 1.00 10.04 H new ATOM 0 HG3 MET A 927 22.031 0.020 -26.347 1.00 10.04 H new ATOM 0 HE1 MET A 927 25.749 -2.248 -25.268 1.00 22.53 H new ATOM 0 HE2 MET A 927 25.754 -1.163 -26.678 1.00 22.53 H new ATOM 0 HE3 MET A 927 25.296 -0.538 -25.076 1.00 22.53 H new ATOM 282 N GLY A 928 21.679 0.438 -31.170 1.00 63.52 N ATOM 283 CA GLY A 928 21.580 0.172 -32.593 1.00 60.34 C ATOM 284 C GLY A 928 20.883 -1.141 -32.891 1.00 20.13 C ATOM 285 O GLY A 928 21.137 -1.768 -33.919 1.00 70.24 O ATOM 0 H GLY A 928 20.786 0.479 -30.678 1.00 63.52 H new ATOM 0 HA2 GLY A 928 21.037 0.985 -33.074 1.00 60.34 H new ATOM 0 HA3 GLY A 928 22.580 0.156 -33.027 1.00 60.34 H new ATOM 289 N PHE A 929 20.003 -1.560 -31.988 1.00 15.54 N ATOM 290 CA PHE A 929 19.268 -2.808 -32.157 1.00 25.11 C ATOM 291 C PHE A 929 18.078 -2.617 -33.092 1.00 41.32 C ATOM 292 O PHE A 929 17.956 -3.303 -34.108 1.00 21.15 O ATOM 293 CB PHE A 929 18.788 -3.330 -30.801 1.00 55.51 C ATOM 294 CG PHE A 929 19.867 -3.997 -29.998 1.00 62.35 C ATOM 295 CD1 PHE A 929 20.657 -4.986 -30.563 1.00 20.23 C ATOM 296 CD2 PHE A 929 20.093 -3.636 -28.680 1.00 73.00 C ATOM 297 CE1 PHE A 929 21.651 -5.603 -29.826 1.00 14.21 C ATOM 298 CE2 PHE A 929 21.085 -4.249 -27.938 1.00 42.24 C ATOM 299 CZ PHE A 929 21.866 -5.233 -28.513 1.00 12.23 C ATOM 0 H PHE A 929 19.781 -1.053 -31.131 1.00 15.54 H new ATOM 0 HA PHE A 929 19.942 -3.540 -32.602 1.00 25.11 H new ATOM 0 HB2 PHE A 929 18.379 -2.500 -30.225 1.00 55.51 H new ATOM 0 HB3 PHE A 929 17.975 -4.038 -30.961 1.00 55.51 H new ATOM 0 HD1 PHE A 929 20.494 -5.278 -31.590 1.00 20.23 H new ATOM 0 HD2 PHE A 929 19.487 -2.866 -28.226 1.00 73.00 H new ATOM 0 HE1 PHE A 929 22.259 -6.374 -30.277 1.00 14.21 H new ATOM 0 HE2 PHE A 929 21.249 -3.959 -26.911 1.00 42.24 H new ATOM 0 HZ PHE A 929 22.643 -5.712 -27.936 1.00 12.23 H new ATOM 309 N CYS A 930 17.203 -1.680 -32.742 1.00 63.52 N ATOM 310 CA CYS A 930 16.021 -1.399 -33.549 1.00 1.21 C ATOM 311 C CYS A 930 15.099 -2.612 -33.604 1.00 34.13 C ATOM 312 O CYS A 930 14.704 -3.056 -34.682 1.00 55.10 O ATOM 313 CB CYS A 930 16.430 -0.989 -34.965 1.00 31.34 C ATOM 314 SG CYS A 930 17.718 0.278 -35.023 1.00 51.35 S ATOM 0 H CYS A 930 17.290 -1.103 -31.906 1.00 63.52 H new ATOM 0 HA CYS A 930 15.480 -0.576 -33.082 1.00 1.21 H new ATOM 0 HB2 CYS A 930 16.779 -1.872 -35.501 1.00 31.34 H new ATOM 0 HB3 CYS A 930 15.550 -0.622 -35.494 1.00 31.34 H new ATOM 0 HG CYS A 930 17.997 0.556 -36.262 1.00 51.35 H new ATOM 320 N ASP A 931 14.761 -3.145 -32.435 1.00 15.12 N ATOM 321 CA ASP A 931 13.885 -4.308 -32.349 1.00 51.11 C ATOM 322 C ASP A 931 12.852 -4.130 -31.241 1.00 12.21 C ATOM 323 O ASP A 931 12.999 -4.677 -30.148 1.00 32.00 O ATOM 324 CB ASP A 931 14.706 -5.574 -32.099 1.00 51.13 C ATOM 325 CG ASP A 931 15.777 -5.786 -33.151 1.00 71.32 C ATOM 326 OD1 ASP A 931 15.423 -5.910 -34.342 1.00 74.55 O ATOM 327 OD2 ASP A 931 16.969 -5.827 -32.783 1.00 63.52 O ATOM 0 H ASP A 931 15.080 -2.790 -31.534 1.00 15.12 H new ATOM 0 HA ASP A 931 13.359 -4.407 -33.299 1.00 51.11 H new ATOM 0 HB2 ASP A 931 15.173 -5.512 -31.116 1.00 51.13 H new ATOM 0 HB3 ASP A 931 14.041 -6.438 -32.082 1.00 51.13 H new ATOM 332 N ARG A 932 11.808 -3.360 -31.530 1.00 74.34 N ATOM 333 CA ARG A 932 10.751 -3.108 -30.558 1.00 23.23 C ATOM 334 C ARG A 932 10.085 -4.412 -30.129 1.00 31.14 C ATOM 335 O ARG A 932 9.544 -4.510 -29.027 1.00 63.14 O ATOM 336 CB ARG A 932 9.706 -2.157 -31.143 1.00 72.34 C ATOM 337 CG ARG A 932 8.930 -2.748 -32.309 1.00 61.42 C ATOM 338 CD ARG A 932 7.630 -3.386 -31.847 1.00 35.43 C ATOM 339 NE ARG A 932 6.597 -3.334 -32.878 1.00 52.30 N ATOM 340 CZ ARG A 932 5.969 -2.218 -33.233 1.00 34.24 C ATOM 341 NH1 ARG A 932 6.267 -1.069 -32.642 1.00 72.22 N ATOM 342 NH2 ARG A 932 5.040 -2.251 -34.180 1.00 42.21 N ATOM 0 H ARG A 932 11.672 -2.900 -32.430 1.00 74.34 H new ATOM 0 HA ARG A 932 11.202 -2.645 -29.681 1.00 23.23 H new ATOM 0 HB2 ARG A 932 9.005 -1.873 -30.358 1.00 72.34 H new ATOM 0 HB3 ARG A 932 10.202 -1.244 -31.473 1.00 72.34 H new ATOM 0 HG2 ARG A 932 8.714 -1.966 -33.037 1.00 61.42 H new ATOM 0 HG3 ARG A 932 9.543 -3.494 -32.815 1.00 61.42 H new ATOM 0 HD2 ARG A 932 7.814 -4.424 -31.571 1.00 35.43 H new ATOM 0 HD3 ARG A 932 7.274 -2.876 -30.952 1.00 35.43 H new ATOM 0 HE ARG A 932 6.344 -4.201 -33.351 1.00 52.30 H new ATOM 0 HH11 ARG A 932 6.980 -1.040 -31.913 1.00 72.22 H new ATOM 0 HH12 ARG A 932 5.783 -0.214 -32.916 1.00 72.22 H new ATOM 0 HH21 ARG A 932 4.808 -3.133 -34.636 1.00 42.21 H new ATOM 0 HH22 ARG A 932 4.558 -1.394 -34.452 1.00 42.21 H new ATOM 356 N GLN A 933 10.128 -5.409 -31.006 1.00 72.32 N ATOM 357 CA GLN A 933 9.527 -6.706 -30.718 1.00 31.21 C ATOM 358 C GLN A 933 10.338 -7.461 -29.670 1.00 12.03 C ATOM 359 O GLN A 933 9.780 -8.046 -28.741 1.00 34.43 O ATOM 360 CB GLN A 933 9.423 -7.539 -31.997 1.00 21.34 C ATOM 361 CG GLN A 933 8.749 -6.808 -33.146 1.00 43.23 C ATOM 362 CD GLN A 933 8.178 -7.753 -34.185 1.00 22.12 C ATOM 363 OE1 GLN A 933 7.910 -8.920 -33.898 1.00 22.20 O ATOM 364 NE2 GLN A 933 7.988 -7.253 -35.400 1.00 64.12 N ATOM 0 H GLN A 933 10.573 -5.344 -31.922 1.00 72.32 H new ATOM 0 HA GLN A 933 8.526 -6.534 -30.322 1.00 31.21 H new ATOM 0 HB2 GLN A 933 10.424 -7.841 -32.306 1.00 21.34 H new ATOM 0 HB3 GLN A 933 8.867 -8.452 -31.782 1.00 21.34 H new ATOM 0 HG2 GLN A 933 7.949 -6.180 -32.753 1.00 43.23 H new ATOM 0 HG3 GLN A 933 9.470 -6.144 -33.622 1.00 43.23 H new ATOM 0 HE21 GLN A 933 8.224 -6.280 -35.594 1.00 64.12 H new ATOM 0 HE22 GLN A 933 7.606 -7.842 -36.140 1.00 64.12 H new ATOM 373 N LEU A 934 11.657 -7.444 -29.825 1.00 1.04 N ATOM 374 CA LEU A 934 12.546 -8.127 -28.891 1.00 71.33 C ATOM 375 C LEU A 934 12.492 -7.477 -27.513 1.00 10.14 C ATOM 376 O LEU A 934 12.266 -8.149 -26.507 1.00 41.31 O ATOM 377 CB LEU A 934 13.982 -8.112 -29.419 1.00 55.22 C ATOM 378 CG LEU A 934 14.444 -9.377 -30.143 1.00 3.22 C ATOM 379 CD1 LEU A 934 13.425 -9.796 -31.191 1.00 12.34 C ATOM 380 CD2 LEU A 934 15.808 -9.158 -30.781 1.00 3.52 C ATOM 0 H LEU A 934 12.135 -6.965 -30.588 1.00 1.04 H new ATOM 0 HA LEU A 934 12.210 -9.160 -28.798 1.00 71.33 H new ATOM 0 HB2 LEU A 934 14.088 -7.268 -30.100 1.00 55.22 H new ATOM 0 HB3 LEU A 934 14.654 -7.931 -28.580 1.00 55.22 H new ATOM 0 HG LEU A 934 14.532 -10.179 -29.411 1.00 3.22 H new ATOM 0 HD11 LEU A 934 13.772 -10.698 -31.695 1.00 12.34 H new ATOM 0 HD12 LEU A 934 12.468 -9.995 -30.709 1.00 12.34 H new ATOM 0 HD13 LEU A 934 13.304 -8.996 -31.921 1.00 12.34 H new ATOM 0 HD21 LEU A 934 16.121 -10.069 -31.292 1.00 3.52 H new ATOM 0 HD22 LEU A 934 15.746 -8.341 -31.500 1.00 3.52 H new ATOM 0 HD23 LEU A 934 16.535 -8.907 -30.009 1.00 3.52 H new ATOM 392 N ASN A 935 12.699 -6.165 -27.475 1.00 11.44 N ATOM 393 CA ASN A 935 12.672 -5.423 -26.219 1.00 41.43 C ATOM 394 C ASN A 935 11.372 -5.678 -25.464 1.00 35.41 C ATOM 395 O ASN A 935 11.333 -5.621 -24.234 1.00 42.50 O ATOM 396 CB ASN A 935 12.835 -3.925 -26.485 1.00 12.44 C ATOM 397 CG ASN A 935 13.873 -3.636 -27.552 1.00 1.25 C ATOM 398 OD1 ASN A 935 14.918 -4.284 -27.608 1.00 4.32 O ATOM 399 ND2 ASN A 935 13.589 -2.658 -28.404 1.00 73.54 N ATOM 0 H ASN A 935 12.887 -5.594 -28.299 1.00 11.44 H new ATOM 0 HA ASN A 935 13.502 -5.769 -25.603 1.00 41.43 H new ATOM 0 HB2 ASN A 935 11.876 -3.507 -26.792 1.00 12.44 H new ATOM 0 HB3 ASN A 935 13.120 -3.424 -25.560 1.00 12.44 H new ATOM 0 HD21 ASN A 935 14.250 -2.417 -29.143 1.00 73.54 H new ATOM 0 HD22 ASN A 935 12.710 -2.147 -28.320 1.00 73.54 H new ATOM 406 N LEU A 936 10.308 -5.962 -26.208 1.00 11.14 N ATOM 407 CA LEU A 936 9.004 -6.228 -25.609 1.00 5.32 C ATOM 408 C LEU A 936 8.972 -7.610 -24.966 1.00 24.44 C ATOM 409 O LEU A 936 8.596 -7.756 -23.803 1.00 21.35 O ATOM 410 CB LEU A 936 7.904 -6.119 -26.666 1.00 10.44 C ATOM 411 CG LEU A 936 6.511 -5.758 -26.149 1.00 52.41 C ATOM 412 CD1 LEU A 936 5.984 -6.848 -25.229 1.00 13.42 C ATOM 413 CD2 LEU A 936 6.540 -4.417 -25.429 1.00 74.24 C ATOM 0 H LEU A 936 10.323 -6.014 -27.227 1.00 11.14 H new ATOM 0 HA LEU A 936 8.829 -5.483 -24.833 1.00 5.32 H new ATOM 0 HB2 LEU A 936 8.204 -5.369 -27.398 1.00 10.44 H new ATOM 0 HB3 LEU A 936 7.839 -7.071 -27.193 1.00 10.44 H new ATOM 0 HG LEU A 936 5.838 -5.675 -27.002 1.00 52.41 H new ATOM 0 HD11 LEU A 936 4.992 -6.574 -24.871 1.00 13.42 H new ATOM 0 HD12 LEU A 936 5.925 -7.789 -25.776 1.00 13.42 H new ATOM 0 HD13 LEU A 936 6.657 -6.964 -24.379 1.00 13.42 H new ATOM 0 HD21 LEU A 936 5.540 -4.176 -25.068 1.00 74.24 H new ATOM 0 HD22 LEU A 936 7.227 -4.472 -24.585 1.00 74.24 H new ATOM 0 HD23 LEU A 936 6.873 -3.641 -26.118 1.00 74.24 H new ATOM 425 N ARG A 937 9.372 -8.622 -25.730 1.00 34.05 N ATOM 426 CA ARG A 937 9.389 -9.993 -25.234 1.00 5.02 C ATOM 427 C ARG A 937 10.452 -10.166 -24.152 1.00 72.23 C ATOM 428 O ARG A 937 10.316 -11.007 -23.263 1.00 21.24 O ATOM 429 CB ARG A 937 9.651 -10.970 -26.382 1.00 2.41 C ATOM 430 CG ARG A 937 11.125 -11.144 -26.709 1.00 22.10 C ATOM 431 CD ARG A 937 11.714 -12.354 -26.000 1.00 53.21 C ATOM 432 NE ARG A 937 11.028 -13.590 -26.367 1.00 24.22 N ATOM 433 CZ ARG A 937 11.212 -14.217 -27.523 1.00 62.05 C ATOM 434 NH1 ARG A 937 12.056 -13.726 -28.421 1.00 12.13 N ATOM 435 NH2 ARG A 937 10.552 -15.338 -27.784 1.00 53.13 N ATOM 0 H ARG A 937 9.688 -8.518 -26.694 1.00 34.05 H new ATOM 0 HA ARG A 937 8.413 -10.208 -24.799 1.00 5.02 H new ATOM 0 HB2 ARG A 937 9.227 -11.941 -26.125 1.00 2.41 H new ATOM 0 HB3 ARG A 937 9.129 -10.620 -27.272 1.00 2.41 H new ATOM 0 HG2 ARG A 937 11.249 -11.256 -27.786 1.00 22.10 H new ATOM 0 HG3 ARG A 937 11.672 -10.248 -26.417 1.00 22.10 H new ATOM 0 HD2 ARG A 937 12.772 -12.439 -26.247 1.00 53.21 H new ATOM 0 HD3 ARG A 937 11.649 -12.210 -24.922 1.00 53.21 H new ATOM 0 HE ARG A 937 10.372 -13.994 -25.699 1.00 24.22 H new ATOM 0 HH11 ARG A 937 12.566 -12.865 -28.224 1.00 12.13 H new ATOM 0 HH12 ARG A 937 12.195 -14.210 -29.308 1.00 12.13 H new ATOM 0 HH21 ARG A 937 9.902 -15.719 -27.096 1.00 53.13 H new ATOM 0 HH22 ARG A 937 10.694 -15.819 -28.672 1.00 53.13 H new ATOM 449 N LEU A 938 11.509 -9.366 -24.235 1.00 70.03 N ATOM 450 CA LEU A 938 12.596 -9.431 -23.264 1.00 54.41 C ATOM 451 C LEU A 938 12.171 -8.824 -21.931 1.00 0.42 C ATOM 452 O LEU A 938 12.390 -9.412 -20.871 1.00 13.22 O ATOM 453 CB LEU A 938 13.829 -8.701 -23.800 1.00 32.21 C ATOM 454 CG LEU A 938 14.973 -9.589 -24.291 1.00 1.22 C ATOM 455 CD1 LEU A 938 15.480 -10.477 -23.165 1.00 71.45 C ATOM 456 CD2 LEU A 938 14.524 -10.430 -25.476 1.00 62.55 C ATOM 0 H LEU A 938 11.637 -8.665 -24.965 1.00 70.03 H new ATOM 0 HA LEU A 938 12.844 -10.480 -23.102 1.00 54.41 H new ATOM 0 HB2 LEU A 938 13.517 -8.057 -24.622 1.00 32.21 H new ATOM 0 HB3 LEU A 938 14.212 -8.051 -23.014 1.00 32.21 H new ATOM 0 HG LEU A 938 15.792 -8.948 -24.617 1.00 1.22 H new ATOM 0 HD11 LEU A 938 16.294 -11.102 -23.533 1.00 71.45 H new ATOM 0 HD12 LEU A 938 15.842 -9.855 -22.346 1.00 71.45 H new ATOM 0 HD13 LEU A 938 14.668 -11.111 -22.808 1.00 71.45 H new ATOM 0 HD21 LEU A 938 15.351 -11.056 -25.812 1.00 62.55 H new ATOM 0 HD22 LEU A 938 13.688 -11.063 -25.177 1.00 62.55 H new ATOM 0 HD23 LEU A 938 14.211 -9.775 -26.289 1.00 62.55 H new ATOM 468 N LEU A 939 11.561 -7.645 -21.991 1.00 3.12 N ATOM 469 CA LEU A 939 11.103 -6.958 -20.788 1.00 21.31 C ATOM 470 C LEU A 939 10.186 -7.857 -19.964 1.00 3.20 C ATOM 471 O LEU A 939 10.349 -7.982 -18.750 1.00 70.20 O ATOM 472 CB LEU A 939 10.371 -5.668 -21.161 1.00 31.11 C ATOM 473 CG LEU A 939 11.246 -4.427 -21.338 1.00 1.24 C ATOM 474 CD1 LEU A 939 10.523 -3.378 -22.168 1.00 1.41 C ATOM 475 CD2 LEU A 939 11.643 -3.857 -19.984 1.00 24.24 C ATOM 0 H LEU A 939 11.372 -7.145 -22.860 1.00 3.12 H new ATOM 0 HA LEU A 939 11.977 -6.711 -20.185 1.00 21.31 H new ATOM 0 HB2 LEU A 939 9.826 -5.839 -22.089 1.00 31.11 H new ATOM 0 HB3 LEU A 939 9.630 -5.458 -20.390 1.00 31.11 H new ATOM 0 HG LEU A 939 12.153 -4.718 -21.868 1.00 1.24 H new ATOM 0 HD11 LEU A 939 11.161 -2.502 -22.283 1.00 1.41 H new ATOM 0 HD12 LEU A 939 10.290 -3.789 -23.150 1.00 1.41 H new ATOM 0 HD13 LEU A 939 9.599 -3.090 -21.666 1.00 1.41 H new ATOM 0 HD21 LEU A 939 12.266 -2.974 -20.129 1.00 24.24 H new ATOM 0 HD22 LEU A 939 10.747 -3.582 -19.428 1.00 24.24 H new ATOM 0 HD23 LEU A 939 12.202 -4.607 -19.423 1.00 24.24 H new ATOM 487 N LYS A 940 9.223 -8.482 -20.632 1.00 61.21 N ATOM 488 CA LYS A 940 8.282 -9.373 -19.964 1.00 14.43 C ATOM 489 C LYS A 940 8.993 -10.607 -19.420 1.00 31.52 C ATOM 490 O LYS A 940 8.527 -11.238 -18.470 1.00 52.52 O ATOM 491 CB LYS A 940 7.173 -9.794 -20.930 1.00 75.23 C ATOM 492 CG LYS A 940 6.345 -8.632 -21.451 1.00 11.23 C ATOM 493 CD LYS A 940 5.010 -8.532 -20.732 1.00 73.02 C ATOM 494 CE LYS A 940 4.220 -7.315 -21.190 1.00 30.40 C ATOM 495 NZ LYS A 940 2.908 -7.211 -20.492 1.00 45.14 N ATOM 0 H LYS A 940 9.073 -8.388 -21.637 1.00 61.21 H new ATOM 0 HA LYS A 940 7.840 -8.832 -19.127 1.00 14.43 H new ATOM 0 HB2 LYS A 940 7.619 -10.319 -21.775 1.00 75.23 H new ATOM 0 HB3 LYS A 940 6.514 -10.502 -20.427 1.00 75.23 H new ATOM 0 HG2 LYS A 940 6.899 -7.702 -21.322 1.00 11.23 H new ATOM 0 HG3 LYS A 940 6.175 -8.756 -22.520 1.00 11.23 H new ATOM 0 HD2 LYS A 940 4.428 -9.435 -20.916 1.00 73.02 H new ATOM 0 HD3 LYS A 940 5.178 -8.474 -19.657 1.00 73.02 H new ATOM 0 HE2 LYS A 940 4.803 -6.413 -21.004 1.00 30.40 H new ATOM 0 HE3 LYS A 940 4.056 -7.373 -22.266 1.00 30.40 H new ATOM 0 HZ1 LYS A 940 2.400 -6.369 -20.831 1.00 45.14 H new ATOM 0 HZ2 LYS A 940 2.341 -8.060 -20.689 1.00 45.14 H new ATOM 0 HZ3 LYS A 940 3.065 -7.130 -19.467 1.00 45.14 H new ATOM 509 N LYS A 941 10.125 -10.948 -20.026 1.00 51.24 N ATOM 510 CA LYS A 941 10.903 -12.105 -19.602 1.00 20.51 C ATOM 511 C LYS A 941 11.671 -11.804 -18.319 1.00 44.12 C ATOM 512 O LYS A 941 11.681 -12.607 -17.386 1.00 63.40 O ATOM 513 CB LYS A 941 11.877 -12.524 -20.706 1.00 33.12 C ATOM 514 CG LYS A 941 13.073 -13.309 -20.196 1.00 40.02 C ATOM 515 CD LYS A 941 13.984 -13.738 -21.334 1.00 21.20 C ATOM 516 CE LYS A 941 15.061 -14.699 -20.854 1.00 2.45 C ATOM 517 NZ LYS A 941 15.502 -15.624 -21.934 1.00 55.21 N ATOM 0 H LYS A 941 10.524 -10.438 -20.814 1.00 51.24 H new ATOM 0 HA LYS A 941 10.211 -12.924 -19.407 1.00 20.51 H new ATOM 0 HB2 LYS A 941 11.343 -13.127 -21.440 1.00 33.12 H new ATOM 0 HB3 LYS A 941 12.232 -11.633 -21.223 1.00 33.12 H new ATOM 0 HG2 LYS A 941 13.635 -12.699 -19.489 1.00 40.02 H new ATOM 0 HG3 LYS A 941 12.727 -14.189 -19.654 1.00 40.02 H new ATOM 0 HD2 LYS A 941 13.392 -14.214 -22.116 1.00 21.20 H new ATOM 0 HD3 LYS A 941 14.451 -12.859 -21.779 1.00 21.20 H new ATOM 0 HE2 LYS A 941 15.918 -14.132 -20.490 1.00 2.45 H new ATOM 0 HE3 LYS A 941 14.681 -15.278 -20.012 1.00 2.45 H new ATOM 0 HZ1 LYS A 941 16.236 -16.262 -21.566 1.00 55.21 H new ATOM 0 HZ2 LYS A 941 14.690 -16.184 -22.264 1.00 55.21 H new ATOM 0 HZ3 LYS A 941 15.888 -15.073 -22.727 1.00 55.21 H new ATOM 531 N HIS A 942 12.313 -10.641 -18.279 1.00 4.42 N ATOM 532 CA HIS A 942 13.083 -10.232 -17.109 1.00 31.20 C ATOM 533 C HIS A 942 12.214 -9.439 -16.137 1.00 64.11 C ATOM 534 O HIS A 942 12.682 -9.001 -15.087 1.00 64.11 O ATOM 535 CB HIS A 942 14.290 -9.395 -17.533 1.00 54.50 C ATOM 536 CG HIS A 942 15.204 -10.101 -18.486 1.00 23.14 C ATOM 537 ND1 HIS A 942 16.180 -10.985 -18.076 1.00 61.21 N ATOM 538 CD2 HIS A 942 15.286 -10.051 -19.836 1.00 24.33 C ATOM 539 CE1 HIS A 942 16.824 -11.447 -19.133 1.00 70.30 C ATOM 540 NE2 HIS A 942 16.301 -10.897 -20.213 1.00 54.55 N ATOM 0 H HIS A 942 12.316 -9.965 -19.043 1.00 4.42 H new ATOM 0 HA HIS A 942 13.435 -11.131 -16.603 1.00 31.20 H new ATOM 0 HB2 HIS A 942 13.938 -8.473 -17.996 1.00 54.50 H new ATOM 0 HB3 HIS A 942 14.854 -9.110 -16.645 1.00 54.50 H new ATOM 0 HD1 HIS A 942 16.374 -11.242 -17.108 1.00 61.21 H new ATOM 0 HD2 HIS A 942 14.669 -9.457 -20.494 1.00 24.33 H new ATOM 0 HE1 HIS A 942 17.640 -12.155 -19.116 1.00 70.30 H new ATOM 548 N ASN A 943 10.947 -9.258 -16.496 1.00 5.13 N ATOM 549 CA ASN A 943 10.014 -8.516 -15.656 1.00 30.22 C ATOM 550 C ASN A 943 10.414 -7.047 -15.565 1.00 13.32 C ATOM 551 O ASN A 943 10.838 -6.572 -14.511 1.00 22.10 O ATOM 552 CB ASN A 943 9.958 -9.129 -14.255 1.00 5.11 C ATOM 553 CG ASN A 943 9.977 -10.645 -14.286 1.00 32.02 C ATOM 554 OD1 ASN A 943 11.008 -11.270 -14.035 1.00 15.31 O ATOM 555 ND2 ASN A 943 8.833 -11.244 -14.595 1.00 73.20 N ATOM 0 H ASN A 943 10.543 -9.615 -17.362 1.00 5.13 H new ATOM 0 HA ASN A 943 9.026 -8.577 -16.112 1.00 30.22 H new ATOM 0 HB2 ASN A 943 10.805 -8.770 -13.670 1.00 5.11 H new ATOM 0 HB3 ASN A 943 9.054 -8.790 -13.749 1.00 5.11 H new ATOM 0 HD21 ASN A 943 8.784 -12.262 -14.632 1.00 73.20 H new ATOM 0 HD22 ASN A 943 8.003 -10.686 -14.796 1.00 73.20 H new ATOM 562 N TYR A 944 10.274 -6.332 -16.676 1.00 3.35 N ATOM 563 CA TYR A 944 10.622 -4.917 -16.722 1.00 43.52 C ATOM 564 C TYR A 944 12.054 -4.692 -16.246 1.00 42.42 C ATOM 565 O TYR A 944 12.309 -3.849 -15.387 1.00 22.11 O ATOM 566 CB TYR A 944 9.654 -4.103 -15.863 1.00 15.15 C ATOM 567 CG TYR A 944 8.380 -3.721 -16.582 1.00 53.00 C ATOM 568 CD1 TYR A 944 7.650 -4.666 -17.292 1.00 71.34 C ATOM 569 CD2 TYR A 944 7.906 -2.415 -16.553 1.00 25.14 C ATOM 570 CE1 TYR A 944 6.486 -4.322 -17.952 1.00 11.00 C ATOM 571 CE2 TYR A 944 6.743 -2.062 -17.208 1.00 32.11 C ATOM 572 CZ TYR A 944 6.036 -3.019 -17.906 1.00 42.13 C ATOM 573 OH TYR A 944 4.877 -2.671 -18.562 1.00 3.13 O ATOM 0 H TYR A 944 9.922 -6.709 -17.556 1.00 3.35 H new ATOM 0 HA TYR A 944 10.546 -4.585 -17.757 1.00 43.52 H new ATOM 0 HB2 TYR A 944 9.400 -4.678 -14.973 1.00 15.15 H new ATOM 0 HB3 TYR A 944 10.156 -3.197 -15.525 1.00 15.15 H new ATOM 0 HD1 TYR A 944 7.999 -5.688 -17.329 1.00 71.34 H new ATOM 0 HD2 TYR A 944 8.457 -1.663 -16.008 1.00 25.14 H new ATOM 0 HE1 TYR A 944 5.932 -5.069 -18.501 1.00 11.00 H new ATOM 0 HE2 TYR A 944 6.389 -1.042 -17.174 1.00 32.11 H new ATOM 0 HH TYR A 944 4.700 -1.716 -18.429 1.00 3.13 H new ATOM 583 N ASN A 945 12.985 -5.452 -16.813 1.00 25.13 N ATOM 584 CA ASN A 945 14.393 -5.337 -16.447 1.00 53.13 C ATOM 585 C ASN A 945 15.237 -4.935 -17.653 1.00 73.42 C ATOM 586 O ASN A 945 15.896 -5.774 -18.269 1.00 13.31 O ATOM 587 CB ASN A 945 14.902 -6.660 -15.872 1.00 73.22 C ATOM 588 CG ASN A 945 15.901 -6.456 -14.750 1.00 32.54 C ATOM 589 OD1 ASN A 945 16.935 -5.667 -15.014 1.00 10.45 O flip ATOM 590 ND2 ASN A 945 15.744 -7.003 -13.658 1.00 40.33 N flip ATOM 0 H ASN A 945 12.791 -6.154 -17.527 1.00 25.13 H new ATOM 0 HA ASN A 945 14.483 -4.560 -15.687 1.00 53.13 H new ATOM 0 HB2 ASN A 945 14.057 -7.241 -15.502 1.00 73.22 H new ATOM 0 HB3 ASN A 945 15.366 -7.244 -16.667 1.00 73.22 H new ATOM 0 HD21 ASN A 945 14.934 -7.602 -13.499 1.00 40.33 H new ATOM 0 HD22 ASN A 945 16.424 -6.857 -12.912 1.00 40.33 H new ATOM 597 N ILE A 946 15.212 -3.649 -17.984 1.00 12.32 N ATOM 598 CA ILE A 946 15.976 -3.136 -19.114 1.00 72.03 C ATOM 599 C ILE A 946 17.435 -3.572 -19.035 1.00 32.12 C ATOM 600 O ILE A 946 18.054 -3.894 -20.050 1.00 22.33 O ATOM 601 CB ILE A 946 15.914 -1.599 -19.185 1.00 2.24 C ATOM 602 CG1 ILE A 946 16.741 -1.087 -20.366 1.00 23.02 C ATOM 603 CG2 ILE A 946 16.408 -0.989 -17.881 1.00 41.23 C ATOM 604 CD1 ILE A 946 16.299 -1.645 -21.700 1.00 60.52 C ATOM 0 H ILE A 946 14.671 -2.943 -17.485 1.00 12.32 H new ATOM 0 HA ILE A 946 15.524 -3.551 -20.015 1.00 72.03 H new ATOM 0 HB ILE A 946 14.877 -1.298 -19.335 1.00 2.24 H new ATOM 0 HG12 ILE A 946 16.679 0.001 -20.398 1.00 23.02 H new ATOM 0 HG13 ILE A 946 17.788 -1.342 -20.204 1.00 23.02 H new ATOM 0 HG21 ILE A 946 16.358 0.098 -17.946 1.00 41.23 H new ATOM 0 HG22 ILE A 946 15.781 -1.332 -17.058 1.00 41.23 H new ATOM 0 HG23 ILE A 946 17.439 -1.295 -17.704 1.00 41.23 H new ATOM 0 HD11 ILE A 946 16.929 -1.239 -22.491 1.00 60.52 H new ATOM 0 HD12 ILE A 946 16.387 -2.731 -21.687 1.00 60.52 H new ATOM 0 HD13 ILE A 946 15.261 -1.368 -21.885 1.00 60.52 H new ATOM 616 N LEU A 947 17.978 -3.582 -17.823 1.00 3.23 N ATOM 617 CA LEU A 947 19.365 -3.981 -17.609 1.00 42.33 C ATOM 618 C LEU A 947 19.635 -5.355 -18.212 1.00 64.53 C ATOM 619 O LEU A 947 20.577 -5.530 -18.985 1.00 42.10 O ATOM 620 CB LEU A 947 19.688 -3.994 -16.114 1.00 63.52 C ATOM 621 CG LEU A 947 19.238 -2.769 -15.319 1.00 10.41 C ATOM 622 CD1 LEU A 947 19.675 -2.884 -13.867 1.00 32.42 C ATOM 623 CD2 LEU A 947 19.790 -1.495 -15.944 1.00 34.43 C ATOM 0 H LEU A 947 17.479 -3.318 -16.973 1.00 3.23 H new ATOM 0 HA LEU A 947 20.007 -3.254 -18.106 1.00 42.33 H new ATOM 0 HB2 LEU A 947 19.229 -4.878 -15.671 1.00 63.52 H new ATOM 0 HB3 LEU A 947 20.766 -4.102 -15.997 1.00 63.52 H new ATOM 0 HG LEU A 947 18.149 -2.722 -15.347 1.00 10.41 H new ATOM 0 HD11 LEU A 947 19.346 -2.003 -13.317 1.00 32.42 H new ATOM 0 HD12 LEU A 947 19.232 -3.775 -13.423 1.00 32.42 H new ATOM 0 HD13 LEU A 947 20.762 -2.957 -13.819 1.00 32.42 H new ATOM 0 HD21 LEU A 947 19.459 -0.633 -15.365 1.00 34.43 H new ATOM 0 HD22 LEU A 947 20.879 -1.534 -15.947 1.00 34.43 H new ATOM 0 HD23 LEU A 947 19.427 -1.405 -16.968 1.00 34.43 H new ATOM 635 N GLN A 948 18.802 -6.327 -17.855 1.00 13.11 N ATOM 636 CA GLN A 948 18.951 -7.686 -18.362 1.00 55.34 C ATOM 637 C GLN A 948 18.516 -7.772 -19.822 1.00 21.42 C ATOM 638 O GLN A 948 19.055 -8.565 -20.595 1.00 12.13 O ATOM 639 CB GLN A 948 18.132 -8.662 -17.515 1.00 52.55 C ATOM 640 CG GLN A 948 18.451 -8.595 -16.031 1.00 3.32 C ATOM 641 CD GLN A 948 18.339 -9.944 -15.348 1.00 50.24 C ATOM 642 OE1 GLN A 948 17.383 -10.687 -15.571 1.00 60.30 O ATOM 643 NE2 GLN A 948 19.318 -10.267 -14.511 1.00 73.43 N ATOM 0 H GLN A 948 18.017 -6.199 -17.217 1.00 13.11 H new ATOM 0 HA GLN A 948 20.005 -7.958 -18.299 1.00 55.34 H new ATOM 0 HB2 GLN A 948 17.072 -8.455 -17.660 1.00 52.55 H new ATOM 0 HB3 GLN A 948 18.310 -9.677 -17.871 1.00 52.55 H new ATOM 0 HG2 GLN A 948 19.461 -8.207 -15.898 1.00 3.32 H new ATOM 0 HG3 GLN A 948 17.773 -7.891 -15.549 1.00 3.32 H new ATOM 0 HE21 GLN A 948 20.091 -9.620 -14.357 1.00 73.43 H new ATOM 0 HE22 GLN A 948 19.297 -11.162 -14.023 1.00 73.43 H new ATOM 652 N VAL A 949 17.538 -6.952 -20.193 1.00 20.13 N ATOM 653 CA VAL A 949 17.031 -6.935 -21.560 1.00 25.52 C ATOM 654 C VAL A 949 18.135 -6.581 -22.550 1.00 53.34 C ATOM 655 O VAL A 949 18.443 -7.355 -23.457 1.00 15.31 O ATOM 656 CB VAL A 949 15.873 -5.932 -21.717 1.00 64.30 C ATOM 657 CG1 VAL A 949 15.452 -5.828 -23.175 1.00 15.43 C ATOM 658 CG2 VAL A 949 14.697 -6.335 -20.841 1.00 21.43 C ATOM 0 H VAL A 949 17.081 -6.290 -19.566 1.00 20.13 H new ATOM 0 HA VAL A 949 16.663 -7.938 -21.774 1.00 25.52 H new ATOM 0 HB VAL A 949 16.218 -4.950 -21.392 1.00 64.30 H new ATOM 0 HG11 VAL A 949 14.633 -5.115 -23.267 1.00 15.43 H new ATOM 0 HG12 VAL A 949 16.297 -5.489 -23.774 1.00 15.43 H new ATOM 0 HG13 VAL A 949 15.124 -6.805 -23.530 1.00 15.43 H new ATOM 0 HG21 VAL A 949 13.888 -5.615 -20.964 1.00 21.43 H new ATOM 0 HG22 VAL A 949 14.349 -7.326 -21.133 1.00 21.43 H new ATOM 0 HG23 VAL A 949 15.010 -6.353 -19.797 1.00 21.43 H new ATOM 668 N VAL A 950 18.728 -5.405 -22.371 1.00 52.30 N ATOM 669 CA VAL A 950 19.799 -4.947 -23.248 1.00 71.01 C ATOM 670 C VAL A 950 20.940 -5.957 -23.295 1.00 3.44 C ATOM 671 O VAL A 950 21.530 -6.196 -24.349 1.00 23.23 O ATOM 672 CB VAL A 950 20.352 -3.583 -22.794 1.00 24.44 C ATOM 673 CG1 VAL A 950 21.522 -3.163 -23.670 1.00 3.20 C ATOM 674 CG2 VAL A 950 19.255 -2.530 -22.813 1.00 60.13 C ATOM 0 H VAL A 950 18.485 -4.752 -21.626 1.00 52.30 H new ATOM 0 HA VAL A 950 19.370 -4.842 -24.244 1.00 71.01 H new ATOM 0 HB VAL A 950 20.713 -3.679 -21.770 1.00 24.44 H new ATOM 0 HG11 VAL A 950 21.900 -2.197 -23.334 1.00 3.20 H new ATOM 0 HG12 VAL A 950 22.315 -3.907 -23.599 1.00 3.20 H new ATOM 0 HG13 VAL A 950 21.191 -3.083 -24.705 1.00 3.20 H new ATOM 0 HG21 VAL A 950 19.664 -1.573 -22.489 1.00 60.13 H new ATOM 0 HG22 VAL A 950 18.861 -2.433 -23.825 1.00 60.13 H new ATOM 0 HG23 VAL A 950 18.452 -2.828 -22.138 1.00 60.13 H new ATOM 684 N THR A 951 21.248 -6.548 -22.144 1.00 54.31 N ATOM 685 CA THR A 951 22.319 -7.532 -22.053 1.00 11.55 C ATOM 686 C THR A 951 21.993 -8.777 -22.868 1.00 74.32 C ATOM 687 O THR A 951 22.887 -9.432 -23.402 1.00 42.24 O ATOM 688 CB THR A 951 22.581 -7.943 -20.591 1.00 51.53 C ATOM 689 OG1 THR A 951 22.991 -6.803 -19.828 1.00 15.43 O ATOM 690 CG2 THR A 951 23.651 -9.021 -20.516 1.00 42.11 C ATOM 0 H THR A 951 20.770 -6.362 -21.262 1.00 54.31 H new ATOM 0 HA THR A 951 23.215 -7.062 -22.457 1.00 11.55 H new ATOM 0 HB THR A 951 21.655 -8.343 -20.177 1.00 51.53 H new ATOM 0 HG1 THR A 951 22.200 -6.320 -19.510 1.00 15.43 H new ATOM 0 HG21 THR A 951 23.819 -9.295 -19.474 1.00 42.11 H new ATOM 0 HG22 THR A 951 23.323 -9.898 -21.074 1.00 42.11 H new ATOM 0 HG23 THR A 951 24.579 -8.643 -20.946 1.00 42.11 H new ATOM 698 N GLU A 952 20.706 -9.099 -22.960 1.00 51.43 N ATOM 699 CA GLU A 952 20.263 -10.267 -23.712 1.00 31.03 C ATOM 700 C GLU A 952 20.457 -10.056 -25.210 1.00 42.25 C ATOM 701 O GLU A 952 21.098 -10.863 -25.885 1.00 22.01 O ATOM 702 CB GLU A 952 18.792 -10.565 -23.414 1.00 51.10 C ATOM 703 CG GLU A 952 18.398 -12.008 -23.678 1.00 34.42 C ATOM 704 CD GLU A 952 17.781 -12.203 -25.049 1.00 71.33 C ATOM 705 OE1 GLU A 952 18.378 -11.735 -26.041 1.00 14.31 O ATOM 706 OE2 GLU A 952 16.701 -12.825 -25.130 1.00 71.44 O ATOM 0 H GLU A 952 19.953 -8.568 -22.523 1.00 51.43 H new ATOM 0 HA GLU A 952 20.869 -11.118 -23.401 1.00 31.03 H new ATOM 0 HB2 GLU A 952 18.586 -10.326 -22.371 1.00 51.10 H new ATOM 0 HB3 GLU A 952 18.167 -9.910 -24.021 1.00 51.10 H new ATOM 0 HG2 GLU A 952 19.279 -12.644 -23.586 1.00 34.42 H new ATOM 0 HG3 GLU A 952 17.690 -12.333 -22.916 1.00 34.42 H new ATOM 713 N LEU A 953 19.899 -8.966 -25.725 1.00 41.24 N ATOM 714 CA LEU A 953 20.010 -8.647 -27.145 1.00 33.33 C ATOM 715 C LEU A 953 21.470 -8.622 -27.585 1.00 11.01 C ATOM 716 O LEU A 953 21.806 -9.066 -28.684 1.00 21.04 O ATOM 717 CB LEU A 953 19.354 -7.297 -27.437 1.00 54.31 C ATOM 718 CG LEU A 953 17.857 -7.331 -27.747 1.00 14.12 C ATOM 719 CD1 LEU A 953 17.111 -8.132 -26.691 1.00 1.13 C ATOM 720 CD2 LEU A 953 17.299 -5.918 -27.840 1.00 32.13 C ATOM 0 H LEU A 953 19.365 -8.288 -25.181 1.00 41.24 H new ATOM 0 HA LEU A 953 19.494 -9.424 -27.708 1.00 33.33 H new ATOM 0 HB2 LEU A 953 19.512 -6.645 -26.578 1.00 54.31 H new ATOM 0 HB3 LEU A 953 19.869 -6.840 -28.282 1.00 54.31 H new ATOM 0 HG LEU A 953 17.716 -7.820 -28.711 1.00 14.12 H new ATOM 0 HD11 LEU A 953 16.047 -8.145 -26.928 1.00 1.13 H new ATOM 0 HD12 LEU A 953 17.491 -9.153 -26.673 1.00 1.13 H new ATOM 0 HD13 LEU A 953 17.259 -7.672 -25.714 1.00 1.13 H new ATOM 0 HD21 LEU A 953 16.233 -5.962 -28.061 1.00 32.13 H new ATOM 0 HD22 LEU A 953 17.452 -5.403 -26.891 1.00 32.13 H new ATOM 0 HD23 LEU A 953 17.812 -5.376 -28.634 1.00 32.13 H new ATOM 732 N LEU A 954 22.334 -8.102 -26.720 1.00 40.24 N ATOM 733 CA LEU A 954 23.760 -8.021 -27.019 1.00 13.34 C ATOM 734 C LEU A 954 24.367 -9.413 -27.160 1.00 13.14 C ATOM 735 O LEU A 954 24.868 -9.776 -28.223 1.00 23.30 O ATOM 736 CB LEU A 954 24.487 -7.244 -25.920 1.00 42.40 C ATOM 737 CG LEU A 954 24.202 -5.743 -25.859 1.00 5.53 C ATOM 738 CD1 LEU A 954 24.581 -5.183 -24.496 1.00 55.32 C ATOM 739 CD2 LEU A 954 24.951 -5.012 -26.964 1.00 22.01 C ATOM 0 H LEU A 954 22.073 -7.730 -25.807 1.00 40.24 H new ATOM 0 HA LEU A 954 23.879 -7.496 -27.967 1.00 13.34 H new ATOM 0 HB2 LEU A 954 24.224 -7.683 -24.958 1.00 42.40 H new ATOM 0 HB3 LEU A 954 25.560 -7.385 -26.052 1.00 42.40 H new ATOM 0 HG LEU A 954 23.133 -5.589 -26.009 1.00 5.53 H new ATOM 0 HD11 LEU A 954 24.371 -4.114 -24.471 1.00 55.32 H new ATOM 0 HD12 LEU A 954 24.000 -5.685 -23.722 1.00 55.32 H new ATOM 0 HD13 LEU A 954 25.643 -5.349 -24.317 1.00 55.32 H new ATOM 0 HD21 LEU A 954 24.736 -3.945 -26.905 1.00 22.01 H new ATOM 0 HD22 LEU A 954 26.022 -5.173 -26.846 1.00 22.01 H new ATOM 0 HD23 LEU A 954 24.632 -5.393 -27.934 1.00 22.01 H new