USER MOD reduce.3.24.130724 H: found=0, std=0, add=465, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 464 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 45 GLN : amide:sc= 0.0129 X(o=-0.24,f=-0.17) USER MOD Set 1.2: A 46 ASN : amide:sc= -0.253 X(o=-0.24,f=-0.17) USER MOD Single : A 8 TYR OH : rot 180:sc= -0.0343 USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 HIS : no HD1:sc= -0.629 X(o=-0.63,f=-0.44) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot 180:sc= -0.111 USER MOD Single : A 28 THR OG1 : rot 180:sc= 0.0306 USER MOD Single : A 30 THR OG1 : rot -81:sc= 1.02 USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 THR OG1 : rot 153:sc= -0.977 USER MOD Single : A 53 ASN : amide:sc= -1.51 K(o=-1.5,f=-7.4!) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 GLN : amide:sc= -0.122 K(o=-0.12,f=-2.1!) USER MOD ----------------------------------------------------------------- ATOM 59 N PHE A 5 1.466 4.805 -11.261 1.00 52.20 N ATOM 60 CA PHE A 5 1.939 4.968 -12.631 1.00 25.24 C ATOM 61 C PHE A 5 1.770 6.411 -13.097 1.00 74.30 C ATOM 62 O PHE A 5 0.998 7.176 -12.518 1.00 73.31 O ATOM 63 CB PHE A 5 1.185 4.024 -13.569 1.00 55.32 C ATOM 64 CG PHE A 5 1.856 2.693 -13.747 1.00 73.55 C ATOM 65 CD1 PHE A 5 1.682 1.684 -12.814 1.00 34.33 C ATOM 66 CD2 PHE A 5 2.660 2.449 -14.849 1.00 3.21 C ATOM 67 CE1 PHE A 5 2.299 0.458 -12.975 1.00 73.41 C ATOM 68 CE2 PHE A 5 3.280 1.225 -15.016 1.00 33.22 C ATOM 69 CZ PHE A 5 3.098 0.227 -14.078 1.00 13.40 C ATOM 0 HA PHE A 5 3.000 4.720 -12.655 1.00 25.24 H new ATOM 0 HB2 PHE A 5 0.179 3.866 -13.180 1.00 55.32 H new ATOM 0 HB3 PHE A 5 1.079 4.501 -14.543 1.00 55.32 H new ATOM 0 HD1 PHE A 5 1.057 1.858 -11.951 1.00 34.33 H new ATOM 0 HD2 PHE A 5 2.804 3.225 -15.586 1.00 3.21 H new ATOM 0 HE1 PHE A 5 2.157 -0.319 -12.239 1.00 73.41 H new ATOM 0 HE2 PHE A 5 3.906 1.049 -15.878 1.00 33.22 H new ATOM 0 HZ PHE A 5 3.579 -0.731 -14.207 1.00 13.40 H new ATOM 79 N CYS A 6 2.497 6.776 -14.147 1.00 51.14 N ATOM 80 CA CYS A 6 2.429 8.126 -14.693 1.00 3.44 C ATOM 81 C CYS A 6 2.083 8.096 -16.179 1.00 2.45 C ATOM 82 O CYS A 6 2.451 7.164 -16.894 1.00 54.41 O ATOM 83 CB CYS A 6 3.760 8.851 -14.482 1.00 42.23 C ATOM 84 SG CYS A 6 4.125 9.246 -12.742 1.00 14.33 S ATOM 0 H CYS A 6 3.141 6.155 -14.637 1.00 51.14 H new ATOM 0 HA CYS A 6 1.641 8.665 -14.166 1.00 3.44 H new ATOM 0 HB2 CYS A 6 4.565 8.233 -14.879 1.00 42.23 H new ATOM 0 HB3 CYS A 6 3.753 9.775 -15.059 1.00 42.23 H new ATOM 89 N VAL A 7 1.374 9.123 -16.636 1.00 52.31 N ATOM 90 CA VAL A 7 0.979 9.216 -18.037 1.00 12.04 C ATOM 91 C VAL A 7 1.341 10.577 -18.621 1.00 20.23 C ATOM 92 O VAL A 7 1.347 11.586 -17.915 1.00 34.43 O ATOM 93 CB VAL A 7 -0.533 8.981 -18.210 1.00 15.20 C ATOM 94 CG1 VAL A 7 -0.900 8.925 -19.685 1.00 64.03 C ATOM 95 CG2 VAL A 7 -0.959 7.706 -17.498 1.00 14.45 C ATOM 0 H VAL A 7 1.061 9.902 -16.057 1.00 52.31 H new ATOM 0 HA VAL A 7 1.524 8.438 -18.572 1.00 12.04 H new ATOM 0 HB VAL A 7 -1.066 9.818 -17.759 1.00 15.20 H new ATOM 0 HG11 VAL A 7 -1.972 8.758 -19.787 1.00 64.03 H new ATOM 0 HG12 VAL A 7 -0.632 9.867 -20.163 1.00 64.03 H new ATOM 0 HG13 VAL A 7 -0.359 8.109 -20.164 1.00 64.03 H new ATOM 0 HG21 VAL A 7 -2.030 7.556 -17.631 1.00 14.45 H new ATOM 0 HG22 VAL A 7 -0.419 6.857 -17.917 1.00 14.45 H new ATOM 0 HG23 VAL A 7 -0.733 7.790 -16.435 1.00 14.45 H new ATOM 105 N TYR A 8 1.643 10.598 -19.914 1.00 74.21 N ATOM 106 CA TYR A 8 2.008 11.835 -20.594 1.00 21.12 C ATOM 107 C TYR A 8 0.976 12.198 -21.657 1.00 62.54 C ATOM 108 O TYR A 8 0.546 11.347 -22.437 1.00 1.10 O ATOM 109 CB TYR A 8 3.391 11.700 -21.234 1.00 11.42 C ATOM 110 CG TYR A 8 4.282 12.901 -21.009 1.00 13.24 C ATOM 111 CD1 TYR A 8 4.521 13.382 -19.727 1.00 50.52 C ATOM 112 CD2 TYR A 8 4.883 13.555 -22.077 1.00 2.13 C ATOM 113 CE1 TYR A 8 5.334 14.480 -19.516 1.00 74.34 C ATOM 114 CE2 TYR A 8 5.698 14.652 -21.875 1.00 63.13 C ATOM 115 CZ TYR A 8 5.920 15.111 -20.594 1.00 23.45 C ATOM 116 OH TYR A 8 6.731 16.204 -20.389 1.00 35.21 O ATOM 0 H TYR A 8 1.642 9.772 -20.513 1.00 74.21 H new ATOM 0 HA TYR A 8 2.034 12.633 -19.852 1.00 21.12 H new ATOM 0 HB2 TYR A 8 3.882 10.813 -20.834 1.00 11.42 H new ATOM 0 HB3 TYR A 8 3.272 11.542 -22.306 1.00 11.42 H new ATOM 0 HD1 TYR A 8 4.064 12.890 -18.881 1.00 50.52 H new ATOM 0 HD2 TYR A 8 4.710 13.200 -23.082 1.00 2.13 H new ATOM 0 HE1 TYR A 8 5.509 14.842 -18.514 1.00 74.34 H new ATOM 0 HE2 TYR A 8 6.159 15.148 -22.716 1.00 63.13 H new ATOM 0 HH TYR A 8 7.065 16.530 -21.251 1.00 35.21 H new ATOM 126 N TYR A 9 0.584 13.466 -21.683 1.00 12.31 N ATOM 127 CA TYR A 9 -0.399 13.943 -22.649 1.00 2.12 C ATOM 128 C TYR A 9 0.156 15.111 -23.459 1.00 14.23 C ATOM 129 O TYR A 9 1.275 15.567 -23.225 1.00 63.25 O ATOM 130 CB TYR A 9 -1.683 14.368 -21.934 1.00 70.53 C ATOM 131 CG TYR A 9 -2.324 13.258 -21.131 1.00 3.52 C ATOM 132 CD1 TYR A 9 -3.144 12.317 -21.740 1.00 14.34 C ATOM 133 CD2 TYR A 9 -2.107 13.151 -19.762 1.00 52.44 C ATOM 134 CE1 TYR A 9 -3.732 11.303 -21.009 1.00 73.11 C ATOM 135 CE2 TYR A 9 -2.690 12.139 -19.024 1.00 42.41 C ATOM 136 CZ TYR A 9 -3.502 11.218 -19.652 1.00 2.02 C ATOM 137 OH TYR A 9 -4.084 10.208 -18.921 1.00 15.22 O ATOM 0 H TYR A 9 0.932 14.183 -21.046 1.00 12.31 H new ATOM 0 HA TYR A 9 -0.626 13.125 -23.333 1.00 2.12 H new ATOM 0 HB2 TYR A 9 -1.460 15.203 -21.270 1.00 70.53 H new ATOM 0 HB3 TYR A 9 -2.398 14.730 -22.673 1.00 70.53 H new ATOM 0 HD1 TYR A 9 -3.325 12.379 -22.803 1.00 14.34 H new ATOM 0 HD2 TYR A 9 -1.472 13.871 -19.267 1.00 52.44 H new ATOM 0 HE1 TYR A 9 -4.369 10.580 -21.498 1.00 73.11 H new ATOM 0 HE2 TYR A 9 -2.511 12.070 -17.961 1.00 42.41 H new ATOM 0 HH TYR A 9 -3.820 10.290 -17.981 1.00 15.22 H new ATOM 147 N ASP A 10 -0.637 15.591 -24.411 1.00 2.23 N ATOM 148 CA ASP A 10 -0.228 16.707 -25.255 1.00 43.52 C ATOM 149 C ASP A 10 -1.222 17.860 -25.153 1.00 33.45 C ATOM 150 O ASP A 10 -2.402 17.652 -24.872 1.00 61.51 O ATOM 151 CB ASP A 10 -0.102 16.254 -26.711 1.00 3.34 C ATOM 152 CG ASP A 10 0.979 17.008 -27.460 1.00 50.33 C ATOM 153 OD1 ASP A 10 0.764 18.198 -27.774 1.00 2.12 O ATOM 154 OD2 ASP A 10 2.040 16.409 -27.733 1.00 31.23 O ATOM 0 H ASP A 10 -1.566 15.225 -24.617 1.00 2.23 H new ATOM 0 HA ASP A 10 0.743 17.057 -24.905 1.00 43.52 H new ATOM 0 HB2 ASP A 10 0.118 15.187 -26.739 1.00 3.34 H new ATOM 0 HB3 ASP A 10 -1.057 16.396 -27.217 1.00 3.34 H new ATOM 159 N GLY A 11 -0.737 19.076 -25.381 1.00 2.22 N ATOM 160 CA GLY A 11 -1.596 20.243 -25.308 1.00 10.51 C ATOM 161 C GLY A 11 -2.847 20.096 -26.151 1.00 41.24 C ATOM 162 O GLY A 11 -2.799 20.230 -27.375 1.00 20.33 O ATOM 0 H GLY A 11 0.236 19.274 -25.615 1.00 2.22 H new ATOM 0 HA2 GLY A 11 -1.880 20.417 -24.270 1.00 10.51 H new ATOM 0 HA3 GLY A 11 -1.040 21.121 -25.638 1.00 10.51 H new ATOM 166 N HIS A 12 -3.970 19.818 -25.498 1.00 14.45 N ATOM 167 CA HIS A 12 -5.240 19.651 -26.196 1.00 10.51 C ATOM 168 C HIS A 12 -6.395 19.544 -25.205 1.00 31.21 C ATOM 169 O HIS A 12 -6.346 18.753 -24.262 1.00 31.12 O ATOM 170 CB HIS A 12 -5.198 18.408 -27.085 1.00 3.13 C ATOM 171 CG HIS A 12 -4.982 18.715 -28.535 1.00 13.53 C ATOM 172 ND1 HIS A 12 -4.103 18.012 -29.331 1.00 32.14 N ATOM 173 CD2 HIS A 12 -5.539 19.656 -29.332 1.00 55.35 C ATOM 174 CE1 HIS A 12 -4.128 18.508 -30.555 1.00 24.22 C ATOM 175 NE2 HIS A 12 -4.992 19.506 -30.583 1.00 5.53 N ATOM 0 H HIS A 12 -4.027 19.703 -24.486 1.00 14.45 H new ATOM 0 HA HIS A 12 -5.401 20.530 -26.821 1.00 10.51 H new ATOM 0 HB2 HIS A 12 -4.400 17.751 -26.739 1.00 3.13 H new ATOM 0 HB3 HIS A 12 -6.134 17.860 -26.974 1.00 3.13 H new ATOM 0 HD2 HIS A 12 -6.276 20.389 -29.039 1.00 55.35 H new ATOM 0 HE1 HIS A 12 -3.541 18.157 -31.391 1.00 24.22 H new ATOM 0 HE2 HIS A 12 -5.217 20.073 -31.400 1.00 5.53 H new ATOM 183 N LEU A 13 -7.433 20.344 -25.424 1.00 64.20 N ATOM 184 CA LEU A 13 -8.600 20.339 -24.550 1.00 15.22 C ATOM 185 C LEU A 13 -9.121 18.920 -24.344 1.00 2.23 C ATOM 186 O LEU A 13 -8.825 18.006 -25.114 1.00 0.32 O ATOM 187 CB LEU A 13 -9.705 21.219 -25.137 1.00 52.40 C ATOM 188 CG LEU A 13 -9.873 22.599 -24.500 1.00 55.43 C ATOM 189 CD1 LEU A 13 -8.551 23.350 -24.496 1.00 51.33 C ATOM 190 CD2 LEU A 13 -10.941 23.399 -25.234 1.00 24.42 C ATOM 0 H LEU A 13 -7.490 21.004 -26.199 1.00 64.20 H new ATOM 0 HA LEU A 13 -8.299 20.740 -23.582 1.00 15.22 H new ATOM 0 HB2 LEU A 13 -9.508 21.353 -26.201 1.00 52.40 H new ATOM 0 HB3 LEU A 13 -10.651 20.684 -25.053 1.00 52.40 H new ATOM 0 HG LEU A 13 -10.194 22.464 -23.467 1.00 55.43 H new ATOM 0 HD11 LEU A 13 -8.690 24.330 -24.039 1.00 51.33 H new ATOM 0 HD12 LEU A 13 -7.813 22.785 -23.926 1.00 51.33 H new ATOM 0 HD13 LEU A 13 -8.200 23.474 -25.520 1.00 51.33 H new ATOM 0 HD21 LEU A 13 -11.047 24.378 -24.767 1.00 24.42 H new ATOM 0 HD22 LEU A 13 -10.650 23.524 -26.277 1.00 24.42 H new ATOM 0 HD23 LEU A 13 -11.892 22.868 -25.184 1.00 24.42 H new ATOM 202 N PRO A 14 -9.917 18.730 -23.281 1.00 24.01 N ATOM 203 CA PRO A 14 -10.497 17.425 -22.950 1.00 54.33 C ATOM 204 C PRO A 14 -11.566 16.996 -23.950 1.00 42.22 C ATOM 205 O PRO A 14 -12.042 15.862 -23.915 1.00 50.15 O ATOM 206 CB PRO A 14 -11.118 17.653 -21.570 1.00 21.24 C ATOM 207 CG PRO A 14 -11.398 19.115 -21.516 1.00 45.13 C ATOM 208 CD PRO A 14 -10.311 19.774 -22.320 1.00 51.14 C ATOM 0 HA PRO A 14 -9.751 16.630 -22.971 1.00 54.33 H new ATOM 0 HB2 PRO A 14 -12.031 17.070 -21.446 1.00 21.24 H new ATOM 0 HB3 PRO A 14 -10.437 17.351 -20.775 1.00 21.24 H new ATOM 0 HG2 PRO A 14 -12.381 19.340 -21.930 1.00 45.13 H new ATOM 0 HG3 PRO A 14 -11.396 19.475 -20.487 1.00 45.13 H new ATOM 0 HD2 PRO A 14 -10.672 20.670 -22.825 1.00 51.14 H new ATOM 0 HD3 PRO A 14 -9.474 20.078 -21.691 1.00 51.14 H new ATOM 216 N ALA A 15 -11.937 17.910 -24.841 1.00 15.24 N ATOM 217 CA ALA A 15 -12.948 17.625 -25.852 1.00 22.11 C ATOM 218 C ALA A 15 -12.395 16.707 -26.937 1.00 21.45 C ATOM 219 O ALA A 15 -13.101 15.836 -27.448 1.00 4.34 O ATOM 220 CB ALA A 15 -13.461 18.919 -26.465 1.00 12.42 C ATOM 0 H ALA A 15 -11.553 18.854 -24.883 1.00 15.24 H new ATOM 0 HA ALA A 15 -13.778 17.112 -25.366 1.00 22.11 H new ATOM 0 HB1 ALA A 15 -14.215 18.691 -27.218 1.00 12.42 H new ATOM 0 HB2 ALA A 15 -13.902 19.541 -25.686 1.00 12.42 H new ATOM 0 HB3 ALA A 15 -12.633 19.454 -26.931 1.00 12.42 H new ATOM 226 N THR A 16 -11.128 16.906 -27.285 1.00 45.11 N ATOM 227 CA THR A 16 -10.481 16.097 -28.311 1.00 5.55 C ATOM 228 C THR A 16 -9.059 15.728 -27.904 1.00 4.24 C ATOM 229 O THR A 16 -8.196 15.509 -28.755 1.00 35.14 O ATOM 230 CB THR A 16 -10.441 16.833 -29.664 1.00 24.45 C ATOM 231 OG1 THR A 16 -11.538 17.747 -29.757 1.00 13.44 O ATOM 232 CG2 THR A 16 -10.498 15.844 -30.818 1.00 53.14 C ATOM 0 H THR A 16 -10.529 17.621 -26.871 1.00 45.11 H new ATOM 0 HA THR A 16 -11.073 15.188 -28.417 1.00 5.55 H new ATOM 0 HB THR A 16 -9.503 17.386 -29.725 1.00 24.45 H new ATOM 0 HG1 THR A 16 -11.504 18.212 -30.619 1.00 13.44 H new ATOM 0 HG21 THR A 16 -10.469 16.386 -31.763 1.00 53.14 H new ATOM 0 HG22 THR A 16 -9.645 15.168 -30.760 1.00 53.14 H new ATOM 0 HG23 THR A 16 -11.422 15.268 -30.758 1.00 53.14 H new ATOM 240 N ARG A 17 -8.820 15.660 -26.598 1.00 15.52 N ATOM 241 CA ARG A 17 -7.502 15.318 -26.078 1.00 70.14 C ATOM 242 C ARG A 17 -6.987 14.028 -26.711 1.00 3.41 C ATOM 243 O ARG A 17 -7.757 13.249 -27.272 1.00 22.43 O ATOM 244 CB ARG A 17 -7.553 15.167 -24.557 1.00 11.31 C ATOM 245 CG ARG A 17 -6.300 15.663 -23.853 1.00 54.24 C ATOM 246 CD ARG A 17 -6.602 16.119 -22.434 1.00 61.32 C ATOM 247 NE ARG A 17 -5.387 16.456 -21.698 1.00 23.23 N ATOM 248 CZ ARG A 17 -5.388 16.951 -20.465 1.00 22.40 C ATOM 249 NH1 ARG A 17 -6.534 17.164 -19.834 1.00 11.21 N ATOM 250 NH2 ARG A 17 -4.241 17.232 -19.861 1.00 5.33 N ATOM 0 H ARG A 17 -9.523 15.837 -25.881 1.00 15.52 H new ATOM 0 HA ARG A 17 -6.817 16.127 -26.333 1.00 70.14 H new ATOM 0 HB2 ARG A 17 -8.415 15.714 -24.175 1.00 11.31 H new ATOM 0 HB3 ARG A 17 -7.707 14.117 -24.310 1.00 11.31 H new ATOM 0 HG2 ARG A 17 -5.555 14.867 -23.830 1.00 54.24 H new ATOM 0 HG3 ARG A 17 -5.867 16.489 -24.417 1.00 54.24 H new ATOM 0 HD2 ARG A 17 -7.260 16.987 -22.465 1.00 61.32 H new ATOM 0 HD3 ARG A 17 -7.139 15.331 -21.906 1.00 61.32 H new ATOM 0 HE ARG A 17 -4.488 16.303 -22.155 1.00 23.23 H new ATOM 0 HH11 ARG A 17 -7.418 16.948 -20.295 1.00 11.21 H new ATOM 0 HH12 ARG A 17 -6.532 17.544 -18.887 1.00 11.21 H new ATOM 0 HH21 ARG A 17 -3.357 17.068 -20.343 1.00 5.33 H new ATOM 0 HH22 ARG A 17 -4.243 17.612 -18.914 1.00 5.33 H new ATOM 264 N VAL A 18 -5.679 13.811 -26.617 1.00 63.21 N ATOM 265 CA VAL A 18 -5.060 12.616 -27.179 1.00 52.22 C ATOM 266 C VAL A 18 -3.914 12.126 -26.302 1.00 4.30 C ATOM 267 O VAL A 18 -2.932 12.839 -26.090 1.00 25.24 O ATOM 268 CB VAL A 18 -4.529 12.875 -28.602 1.00 12.44 C ATOM 269 CG1 VAL A 18 -4.002 11.588 -29.218 1.00 10.52 C ATOM 270 CG2 VAL A 18 -5.616 13.487 -29.472 1.00 74.25 C ATOM 0 H VAL A 18 -5.027 14.447 -26.157 1.00 63.21 H new ATOM 0 HA VAL A 18 -5.834 11.849 -27.222 1.00 52.22 H new ATOM 0 HB VAL A 18 -3.703 13.584 -28.540 1.00 12.44 H new ATOM 0 HG11 VAL A 18 -3.631 11.791 -30.223 1.00 10.52 H new ATOM 0 HG12 VAL A 18 -3.191 11.196 -28.604 1.00 10.52 H new ATOM 0 HG13 VAL A 18 -4.806 10.853 -29.269 1.00 10.52 H new ATOM 0 HG21 VAL A 18 -5.224 13.663 -30.474 1.00 74.25 H new ATOM 0 HG22 VAL A 18 -6.464 12.804 -29.529 1.00 74.25 H new ATOM 0 HG23 VAL A 18 -5.940 14.433 -29.038 1.00 74.25 H new ATOM 280 N LEU A 19 -4.044 10.906 -25.795 1.00 32.43 N ATOM 281 CA LEU A 19 -3.018 10.319 -24.940 1.00 31.52 C ATOM 282 C LEU A 19 -1.770 9.973 -25.746 1.00 31.12 C ATOM 283 O LEU A 19 -1.858 9.395 -26.830 1.00 55.42 O ATOM 284 CB LEU A 19 -3.557 9.064 -24.250 1.00 54.12 C ATOM 285 CG LEU A 19 -2.615 8.389 -23.253 1.00 72.31 C ATOM 286 CD1 LEU A 19 -3.384 7.912 -22.031 1.00 12.34 C ATOM 287 CD2 LEU A 19 -1.885 7.228 -23.912 1.00 23.31 C ATOM 0 H LEU A 19 -4.850 10.303 -25.961 1.00 32.43 H new ATOM 0 HA LEU A 19 -2.747 11.055 -24.183 1.00 31.52 H new ATOM 0 HB2 LEU A 19 -4.477 9.327 -23.729 1.00 54.12 H new ATOM 0 HB3 LEU A 19 -3.822 8.337 -25.018 1.00 54.12 H new ATOM 0 HG LEU A 19 -1.875 9.121 -22.929 1.00 72.31 H new ATOM 0 HD11 LEU A 19 -2.697 7.434 -21.333 1.00 12.34 H new ATOM 0 HD12 LEU A 19 -3.861 8.764 -21.546 1.00 12.34 H new ATOM 0 HD13 LEU A 19 -4.146 7.196 -22.338 1.00 12.34 H new ATOM 0 HD21 LEU A 19 -1.219 6.759 -23.188 1.00 23.31 H new ATOM 0 HD22 LEU A 19 -2.611 6.495 -24.265 1.00 23.31 H new ATOM 0 HD23 LEU A 19 -1.302 7.597 -24.756 1.00 23.31 H new ATOM 299 N LEU A 20 -0.608 10.328 -25.208 1.00 72.34 N ATOM 300 CA LEU A 20 0.659 10.053 -25.876 1.00 43.14 C ATOM 301 C LEU A 20 1.098 8.612 -25.640 1.00 23.41 C ATOM 302 O LEU A 20 1.194 7.820 -26.577 1.00 43.13 O ATOM 303 CB LEU A 20 1.739 11.015 -25.379 1.00 4.30 C ATOM 304 CG LEU A 20 1.452 12.505 -25.573 1.00 24.34 C ATOM 305 CD1 LEU A 20 2.389 13.344 -24.718 1.00 43.42 C ATOM 306 CD2 LEU A 20 1.580 12.886 -27.040 1.00 43.02 C ATOM 0 H LEU A 20 -0.517 10.806 -24.312 1.00 72.34 H new ATOM 0 HA LEU A 20 0.516 10.199 -26.947 1.00 43.14 H new ATOM 0 HB2 LEU A 20 1.900 10.832 -24.317 1.00 4.30 H new ATOM 0 HB3 LEU A 20 2.673 10.776 -25.888 1.00 4.30 H new ATOM 0 HG LEU A 20 0.428 12.703 -25.255 1.00 24.34 H new ATOM 0 HD11 LEU A 20 2.170 14.401 -24.869 1.00 43.42 H new ATOM 0 HD12 LEU A 20 2.248 13.090 -23.667 1.00 43.42 H new ATOM 0 HD13 LEU A 20 3.421 13.142 -25.004 1.00 43.42 H new ATOM 0 HD21 LEU A 20 1.372 13.949 -27.159 1.00 43.02 H new ATOM 0 HD22 LEU A 20 2.592 12.673 -27.384 1.00 43.02 H new ATOM 0 HD23 LEU A 20 0.867 12.309 -27.629 1.00 43.02 H new ATOM 318 N MET A 21 1.361 8.278 -24.381 1.00 24.42 N ATOM 319 CA MET A 21 1.787 6.930 -24.021 1.00 72.10 C ATOM 320 C MET A 21 2.001 6.811 -22.515 1.00 52.14 C ATOM 321 O MET A 21 2.268 7.803 -21.837 1.00 13.04 O ATOM 322 CB MET A 21 3.074 6.564 -24.761 1.00 65.35 C ATOM 323 CG MET A 21 2.952 5.308 -25.610 1.00 13.33 C ATOM 324 SD MET A 21 3.566 5.542 -27.289 1.00 33.11 S ATOM 325 CE MET A 21 2.917 4.079 -28.093 1.00 72.12 C ATOM 0 H MET A 21 1.287 8.922 -23.593 1.00 24.42 H new ATOM 0 HA MET A 21 0.999 6.237 -24.314 1.00 72.10 H new ATOM 0 HB2 MET A 21 3.365 7.398 -25.400 1.00 65.35 H new ATOM 0 HB3 MET A 21 3.874 6.425 -24.034 1.00 65.35 H new ATOM 0 HG2 MET A 21 3.505 4.498 -25.135 1.00 13.33 H new ATOM 0 HG3 MET A 21 1.907 5.001 -25.649 1.00 13.33 H new ATOM 0 HE1 MET A 21 3.213 4.079 -29.142 1.00 72.12 H new ATOM 0 HE2 MET A 21 3.313 3.189 -27.604 1.00 72.12 H new ATOM 0 HE3 MET A 21 1.829 4.078 -28.023 1.00 72.12 H new ATOM 335 N TYR A 22 1.882 5.593 -22.000 1.00 32.31 N ATOM 336 CA TYR A 22 2.060 5.345 -20.574 1.00 13.40 C ATOM 337 C TYR A 22 3.530 5.112 -20.241 1.00 1.43 C ATOM 338 O TYR A 22 4.258 4.476 -21.002 1.00 63.33 O ATOM 339 CB TYR A 22 1.229 4.138 -20.137 1.00 34.11 C ATOM 340 CG TYR A 22 -0.263 4.386 -20.167 1.00 5.32 C ATOM 341 CD1 TYR A 22 -0.983 4.267 -21.349 1.00 12.14 C ATOM 342 CD2 TYR A 22 -0.951 4.739 -19.013 1.00 0.44 C ATOM 343 CE1 TYR A 22 -2.345 4.494 -21.381 1.00 34.14 C ATOM 344 CE2 TYR A 22 -2.313 4.967 -19.035 1.00 35.42 C ATOM 345 CZ TYR A 22 -3.006 4.843 -20.221 1.00 51.22 C ATOM 346 OH TYR A 22 -4.363 5.069 -20.249 1.00 33.44 O ATOM 0 H TYR A 22 1.663 4.761 -22.549 1.00 32.31 H new ATOM 0 HA TYR A 22 1.719 6.227 -20.033 1.00 13.40 H new ATOM 0 HB2 TYR A 22 1.461 3.294 -20.786 1.00 34.11 H new ATOM 0 HB3 TYR A 22 1.521 3.853 -19.126 1.00 34.11 H new ATOM 0 HD1 TYR A 22 -0.469 3.992 -22.258 1.00 12.14 H new ATOM 0 HD2 TYR A 22 -0.412 4.837 -18.083 1.00 0.44 H new ATOM 0 HE1 TYR A 22 -2.890 4.399 -22.309 1.00 34.14 H new ATOM 0 HE2 TYR A 22 -2.832 5.241 -18.129 1.00 35.42 H new ATOM 0 HH TYR A 22 -4.674 5.304 -19.350 1.00 33.44 H new ATOM 356 N VAL A 23 3.960 5.633 -19.096 1.00 23.13 N ATOM 357 CA VAL A 23 5.343 5.481 -18.659 1.00 10.24 C ATOM 358 C VAL A 23 5.417 4.810 -17.292 1.00 13.23 C ATOM 359 O VAL A 23 4.921 5.344 -16.299 1.00 43.22 O ATOM 360 CB VAL A 23 6.062 6.841 -18.590 1.00 44.31 C ATOM 361 CG1 VAL A 23 7.540 6.649 -18.283 1.00 13.33 C ATOM 362 CG2 VAL A 23 5.875 7.609 -19.890 1.00 63.43 C ATOM 0 H VAL A 23 3.371 6.164 -18.455 1.00 23.13 H new ATOM 0 HA VAL A 23 5.841 4.852 -19.397 1.00 10.24 H new ATOM 0 HB VAL A 23 5.620 7.425 -17.783 1.00 44.31 H new ATOM 0 HG11 VAL A 23 8.032 7.621 -18.238 1.00 13.33 H new ATOM 0 HG12 VAL A 23 7.650 6.142 -17.324 1.00 13.33 H new ATOM 0 HG13 VAL A 23 7.999 6.046 -19.066 1.00 13.33 H new ATOM 0 HG21 VAL A 23 6.390 8.568 -19.824 1.00 63.43 H new ATOM 0 HG22 VAL A 23 6.289 7.031 -20.717 1.00 63.43 H new ATOM 0 HG23 VAL A 23 4.812 7.779 -20.063 1.00 63.43 H new ATOM 372 N ARG A 24 6.039 3.637 -17.248 1.00 31.45 N ATOM 373 CA ARG A 24 6.177 2.892 -16.002 1.00 22.40 C ATOM 374 C ARG A 24 7.262 3.503 -15.120 1.00 41.03 C ATOM 375 O ARG A 24 8.353 3.824 -15.594 1.00 15.11 O ATOM 376 CB ARG A 24 6.507 1.426 -16.293 1.00 42.52 C ATOM 377 CG ARG A 24 6.552 0.553 -15.050 1.00 13.42 C ATOM 378 CD ARG A 24 7.979 0.333 -14.575 1.00 3.14 C ATOM 379 NE ARG A 24 8.324 -1.085 -14.516 1.00 10.11 N ATOM 380 CZ ARG A 24 8.687 -1.797 -15.577 1.00 24.35 C ATOM 381 NH1 ARG A 24 8.754 -1.227 -16.772 1.00 14.25 N ATOM 382 NH2 ARG A 24 8.986 -3.083 -15.443 1.00 30.31 N ATOM 0 H ARG A 24 6.455 3.182 -18.060 1.00 31.45 H new ATOM 0 HA ARG A 24 5.227 2.945 -15.470 1.00 22.40 H new ATOM 0 HB2 ARG A 24 5.763 1.025 -16.982 1.00 42.52 H new ATOM 0 HB3 ARG A 24 7.471 1.373 -16.799 1.00 42.52 H new ATOM 0 HG2 ARG A 24 5.971 1.020 -14.255 1.00 13.42 H new ATOM 0 HG3 ARG A 24 6.086 -0.409 -15.263 1.00 13.42 H new ATOM 0 HD2 ARG A 24 8.668 0.846 -15.246 1.00 3.14 H new ATOM 0 HD3 ARG A 24 8.105 0.778 -13.588 1.00 3.14 H new ATOM 0 HE ARG A 24 8.284 -1.554 -13.611 1.00 10.11 H new ATOM 0 HH11 ARG A 24 8.526 -0.238 -16.879 1.00 14.25 H new ATOM 0 HH12 ARG A 24 9.033 -1.777 -17.584 1.00 14.25 H new ATOM 0 HH21 ARG A 24 8.937 -3.525 -14.525 1.00 30.31 H new ATOM 0 HH22 ARG A 24 9.265 -3.629 -16.258 1.00 30.31 H new ATOM 396 N ILE A 25 6.955 3.661 -13.837 1.00 41.43 N ATOM 397 CA ILE A 25 7.904 4.234 -12.890 1.00 70.43 C ATOM 398 C ILE A 25 8.928 3.196 -12.444 1.00 4.03 C ATOM 399 O ILE A 25 9.060 2.911 -11.254 1.00 64.54 O ATOM 400 CB ILE A 25 7.189 4.800 -11.649 1.00 72.43 C ATOM 401 CG1 ILE A 25 5.986 5.648 -12.069 1.00 64.41 C ATOM 402 CG2 ILE A 25 8.156 5.621 -10.809 1.00 74.14 C ATOM 403 CD1 ILE A 25 5.213 6.219 -10.902 1.00 2.54 C ATOM 0 H ILE A 25 6.057 3.400 -13.429 1.00 41.43 H new ATOM 0 HA ILE A 25 8.415 5.047 -13.407 1.00 70.43 H new ATOM 0 HB ILE A 25 6.829 3.968 -11.044 1.00 72.43 H new ATOM 0 HG12 ILE A 25 6.331 6.466 -12.701 1.00 64.41 H new ATOM 0 HG13 ILE A 25 5.316 5.038 -12.675 1.00 64.41 H new ATOM 0 HG21 ILE A 25 7.636 6.014 -9.936 1.00 74.14 H new ATOM 0 HG22 ILE A 25 8.983 4.989 -10.485 1.00 74.14 H new ATOM 0 HG23 ILE A 25 8.543 6.448 -11.404 1.00 74.14 H new ATOM 0 HD11 ILE A 25 4.375 6.808 -11.274 1.00 2.54 H new ATOM 0 HD12 ILE A 25 4.837 5.405 -10.281 1.00 2.54 H new ATOM 0 HD13 ILE A 25 5.869 6.856 -10.308 1.00 2.54 H new ATOM 415 N GLY A 26 9.654 2.635 -13.407 1.00 14.40 N ATOM 416 CA GLY A 26 10.659 1.637 -13.093 1.00 73.20 C ATOM 417 C GLY A 26 12.012 1.969 -13.689 1.00 42.11 C ATOM 418 O GLY A 26 13.050 1.667 -13.100 1.00 5.04 O ATOM 0 H GLY A 26 9.564 2.854 -14.399 1.00 14.40 H new ATOM 0 HA2 GLY A 26 10.754 1.550 -12.011 1.00 73.20 H new ATOM 0 HA3 GLY A 26 10.331 0.666 -13.464 1.00 73.20 H new ATOM 422 N THR A 27 12.003 2.592 -14.864 1.00 2.14 N ATOM 423 CA THR A 27 13.239 2.963 -15.541 1.00 51.14 C ATOM 424 C THR A 27 13.072 4.267 -16.313 1.00 64.14 C ATOM 425 O THR A 27 11.971 4.810 -16.405 1.00 41.54 O ATOM 426 CB THR A 27 13.700 1.860 -16.513 1.00 31.14 C ATOM 427 OG1 THR A 27 15.015 2.152 -16.997 1.00 43.22 O ATOM 428 CG2 THR A 27 12.738 1.734 -17.685 1.00 4.43 C ATOM 0 H THR A 27 11.153 2.850 -15.366 1.00 2.14 H new ATOM 0 HA THR A 27 13.996 3.095 -14.768 1.00 51.14 H new ATOM 0 HB THR A 27 13.714 0.913 -15.973 1.00 31.14 H new ATOM 0 HG1 THR A 27 15.301 1.445 -17.613 1.00 43.22 H new ATOM 0 HG21 THR A 27 13.084 0.949 -18.357 1.00 4.43 H new ATOM 0 HG22 THR A 27 11.744 1.482 -17.315 1.00 4.43 H new ATOM 0 HG23 THR A 27 12.695 2.681 -18.224 1.00 4.43 H new ATOM 436 N THR A 28 14.173 4.765 -16.869 1.00 12.33 N ATOM 437 CA THR A 28 14.149 6.006 -17.633 1.00 14.11 C ATOM 438 C THR A 28 14.041 5.729 -19.128 1.00 32.00 C ATOM 439 O THR A 28 14.856 5.001 -19.694 1.00 54.02 O ATOM 440 CB THR A 28 15.408 6.853 -17.369 1.00 12.13 C ATOM 441 OG1 THR A 28 16.543 6.000 -17.187 1.00 21.43 O ATOM 442 CG2 THR A 28 15.223 7.729 -16.139 1.00 32.44 C ATOM 0 H THR A 28 15.092 4.327 -16.804 1.00 12.33 H new ATOM 0 HA THR A 28 13.271 6.562 -17.305 1.00 14.11 H new ATOM 0 HB THR A 28 15.573 7.497 -18.233 1.00 12.13 H new ATOM 0 HG1 THR A 28 17.340 6.546 -17.021 1.00 21.43 H new ATOM 0 HG21 THR A 28 16.125 8.318 -15.973 1.00 32.44 H new ATOM 0 HG22 THR A 28 14.376 8.398 -16.293 1.00 32.44 H new ATOM 0 HG23 THR A 28 15.035 7.100 -15.269 1.00 32.44 H new ATOM 450 N ALA A 29 13.030 6.315 -19.762 1.00 65.33 N ATOM 451 CA ALA A 29 12.818 6.133 -21.193 1.00 22.32 C ATOM 452 C ALA A 29 12.491 7.458 -21.872 1.00 42.13 C ATOM 453 O ALA A 29 12.333 8.485 -21.211 1.00 35.20 O ATOM 454 CB ALA A 29 11.706 5.124 -21.437 1.00 61.52 C ATOM 0 H ALA A 29 12.346 6.919 -19.307 1.00 65.33 H new ATOM 0 HA ALA A 29 13.742 5.751 -21.627 1.00 22.32 H new ATOM 0 HB1 ALA A 29 11.558 4.998 -22.510 1.00 61.52 H new ATOM 0 HB2 ALA A 29 11.979 4.167 -20.993 1.00 61.52 H new ATOM 0 HB3 ALA A 29 10.782 5.484 -20.983 1.00 61.52 H new ATOM 460 N THR A 30 12.392 7.430 -23.198 1.00 21.22 N ATOM 461 CA THR A 30 12.086 8.629 -23.967 1.00 51.21 C ATOM 462 C THR A 30 10.751 8.493 -24.690 1.00 60.54 C ATOM 463 O THR A 30 10.372 7.399 -25.111 1.00 54.20 O ATOM 464 CB THR A 30 13.188 8.931 -25.000 1.00 21.30 C ATOM 465 OG1 THR A 30 14.453 8.463 -24.518 1.00 13.34 O ATOM 466 CG2 THR A 30 13.269 10.423 -25.286 1.00 35.35 C ATOM 0 H THR A 30 12.520 6.589 -23.761 1.00 21.22 H new ATOM 0 HA THR A 30 12.029 9.454 -23.256 1.00 51.21 H new ATOM 0 HB THR A 30 12.938 8.413 -25.926 1.00 21.30 H new ATOM 0 HG1 THR A 30 14.831 9.121 -23.898 1.00 13.34 H new ATOM 0 HG21 THR A 30 14.054 10.611 -26.018 1.00 35.35 H new ATOM 0 HG22 THR A 30 12.314 10.770 -25.681 1.00 35.35 H new ATOM 0 HG23 THR A 30 13.497 10.958 -24.364 1.00 35.35 H new ATOM 474 N ILE A 31 10.043 9.608 -24.832 1.00 45.24 N ATOM 475 CA ILE A 31 8.751 9.612 -25.507 1.00 44.11 C ATOM 476 C ILE A 31 8.823 10.372 -26.827 1.00 52.30 C ATOM 477 O ILE A 31 9.544 11.363 -26.948 1.00 14.51 O ATOM 478 CB ILE A 31 7.657 10.241 -24.624 1.00 61.51 C ATOM 479 CG1 ILE A 31 7.573 9.511 -23.282 1.00 34.20 C ATOM 480 CG2 ILE A 31 6.314 10.204 -25.339 1.00 4.25 C ATOM 481 CD1 ILE A 31 6.754 10.247 -22.245 1.00 35.53 C ATOM 0 H ILE A 31 10.342 10.521 -24.489 1.00 45.24 H new ATOM 0 HA ILE A 31 8.494 8.571 -25.704 1.00 44.11 H new ATOM 0 HB ILE A 31 7.917 11.282 -24.434 1.00 61.51 H new ATOM 0 HG12 ILE A 31 7.140 8.523 -23.441 1.00 34.20 H new ATOM 0 HG13 ILE A 31 8.581 9.359 -22.896 1.00 34.20 H new ATOM 0 HG21 ILE A 31 5.551 10.652 -24.703 1.00 4.25 H new ATOM 0 HG22 ILE A 31 6.383 10.764 -26.272 1.00 4.25 H new ATOM 0 HG23 ILE A 31 6.045 9.170 -25.555 1.00 4.25 H new ATOM 0 HD11 ILE A 31 6.737 9.672 -21.319 1.00 35.53 H new ATOM 0 HD12 ILE A 31 7.198 11.224 -22.057 1.00 35.53 H new ATOM 0 HD13 ILE A 31 5.735 10.376 -22.610 1.00 35.53 H new ATOM 493 N THR A 32 8.068 9.903 -27.816 1.00 24.51 N ATOM 494 CA THR A 32 8.045 10.538 -29.127 1.00 71.34 C ATOM 495 C THR A 32 6.716 11.244 -29.373 1.00 25.05 C ATOM 496 O THR A 32 5.654 10.627 -29.310 1.00 32.32 O ATOM 497 CB THR A 32 8.284 9.513 -30.252 1.00 72.13 C ATOM 498 OG1 THR A 32 8.880 8.327 -29.716 1.00 32.43 O ATOM 499 CG2 THR A 32 9.183 10.095 -31.332 1.00 65.32 C ATOM 0 H THR A 32 7.464 9.085 -27.733 1.00 24.51 H new ATOM 0 HA THR A 32 8.851 11.272 -29.137 1.00 71.34 H new ATOM 0 HB THR A 32 7.321 9.265 -30.698 1.00 72.13 H new ATOM 0 HG1 THR A 32 9.027 7.680 -30.437 1.00 32.43 H new ATOM 0 HG21 THR A 32 9.338 9.353 -32.116 1.00 65.32 H new ATOM 0 HG22 THR A 32 8.713 10.981 -31.759 1.00 65.32 H new ATOM 0 HG23 THR A 32 10.144 10.369 -30.897 1.00 65.32 H new ATOM 507 N ALA A 33 6.784 12.541 -29.653 1.00 3.33 N ATOM 508 CA ALA A 33 5.586 13.331 -29.910 1.00 63.22 C ATOM 509 C ALA A 33 5.891 14.504 -30.835 1.00 55.15 C ATOM 510 O ALA A 33 6.889 15.203 -30.660 1.00 32.13 O ATOM 511 CB ALA A 33 4.991 13.829 -28.601 1.00 60.25 C ATOM 0 H ALA A 33 7.656 13.067 -29.708 1.00 3.33 H new ATOM 0 HA ALA A 33 4.857 12.690 -30.407 1.00 63.22 H new ATOM 0 HB1 ALA A 33 4.097 14.417 -28.808 1.00 60.25 H new ATOM 0 HB2 ALA A 33 4.728 12.977 -27.974 1.00 60.25 H new ATOM 0 HB3 ALA A 33 5.722 14.450 -28.082 1.00 60.25 H new ATOM 517 N ARG A 34 5.024 14.714 -31.821 1.00 44.33 N ATOM 518 CA ARG A 34 5.202 15.802 -32.776 1.00 1.15 C ATOM 519 C ARG A 34 6.598 15.763 -33.391 1.00 72.20 C ATOM 520 O ARG A 34 7.253 16.794 -33.534 1.00 65.12 O ATOM 521 CB ARG A 34 4.972 17.151 -32.092 1.00 4.22 C ATOM 522 CG ARG A 34 3.538 17.367 -31.636 1.00 25.30 C ATOM 523 CD ARG A 34 3.319 18.788 -31.142 1.00 54.00 C ATOM 524 NE ARG A 34 2.297 19.486 -31.919 1.00 25.41 N ATOM 525 CZ ARG A 34 1.007 19.173 -31.884 1.00 52.44 C ATOM 526 NH1 ARG A 34 0.582 18.181 -31.115 1.00 32.21 N ATOM 527 NH2 ARG A 34 0.138 19.855 -32.620 1.00 41.02 N ATOM 0 H ARG A 34 4.192 14.146 -31.979 1.00 44.33 H new ATOM 0 HA ARG A 34 4.469 15.676 -33.573 1.00 1.15 H new ATOM 0 HB2 ARG A 34 5.634 17.229 -31.230 1.00 4.22 H new ATOM 0 HB3 ARG A 34 5.250 17.950 -32.780 1.00 4.22 H new ATOM 0 HG2 ARG A 34 2.857 17.159 -32.461 1.00 25.30 H new ATOM 0 HG3 ARG A 34 3.298 16.663 -30.839 1.00 25.30 H new ATOM 0 HD2 ARG A 34 3.025 18.766 -30.093 1.00 54.00 H new ATOM 0 HD3 ARG A 34 4.257 19.340 -31.198 1.00 54.00 H new ATOM 0 HE ARG A 34 2.590 20.255 -32.521 1.00 25.41 H new ATOM 0 HH11 ARG A 34 1.247 17.655 -30.547 1.00 32.21 H new ATOM 0 HH12 ARG A 34 -0.410 17.943 -31.091 1.00 32.21 H new ATOM 0 HH21 ARG A 34 0.461 20.620 -33.213 1.00 41.02 H new ATOM 0 HH22 ARG A 34 -0.853 19.614 -32.593 1.00 41.02 H new ATOM 541 N GLY A 35 7.046 14.564 -33.753 1.00 50.51 N ATOM 542 CA GLY A 35 8.361 14.413 -34.348 1.00 71.11 C ATOM 543 C GLY A 35 9.471 14.885 -33.430 1.00 33.23 C ATOM 544 O GLY A 35 10.559 15.234 -33.888 1.00 23.23 O ATOM 0 H GLY A 35 6.522 13.696 -33.645 1.00 50.51 H new ATOM 0 HA2 GLY A 35 8.524 13.365 -34.601 1.00 71.11 H new ATOM 0 HA3 GLY A 35 8.401 14.976 -35.281 1.00 71.11 H new ATOM 548 N HIS A 36 9.195 14.898 -32.129 1.00 64.43 N ATOM 549 CA HIS A 36 10.179 15.332 -31.144 1.00 23.32 C ATOM 550 C HIS A 36 10.415 14.247 -30.097 1.00 15.21 C ATOM 551 O HIS A 36 9.553 13.401 -29.863 1.00 34.22 O ATOM 552 CB HIS A 36 9.717 16.621 -30.464 1.00 41.14 C ATOM 553 CG HIS A 36 10.549 17.816 -30.818 1.00 34.42 C ATOM 554 ND1 HIS A 36 10.107 18.819 -31.654 1.00 2.31 N ATOM 555 CD2 HIS A 36 11.801 18.165 -30.442 1.00 0.14 C ATOM 556 CE1 HIS A 36 11.053 19.733 -31.778 1.00 54.52 C ATOM 557 NE2 HIS A 36 12.091 19.361 -31.052 1.00 31.50 N ATOM 0 H HIS A 36 8.299 14.613 -31.733 1.00 64.43 H new ATOM 0 HA HIS A 36 11.118 15.521 -31.664 1.00 23.32 H new ATOM 0 HB2 HIS A 36 8.680 16.816 -30.739 1.00 41.14 H new ATOM 0 HB3 HIS A 36 9.739 16.480 -29.383 1.00 41.14 H new ATOM 0 HD2 HIS A 36 12.451 17.607 -29.785 1.00 0.14 H new ATOM 0 HE1 HIS A 36 10.988 20.632 -32.373 1.00 54.52 H new ATOM 0 HE2 HIS A 36 12.966 19.877 -30.959 1.00 31.50 H new ATOM 565 N GLU A 37 11.587 14.279 -29.471 1.00 41.54 N ATOM 566 CA GLU A 37 11.935 13.298 -28.451 1.00 21.31 C ATOM 567 C GLU A 37 12.006 13.948 -27.072 1.00 71.21 C ATOM 568 O GLU A 37 12.764 14.894 -26.858 1.00 12.21 O ATOM 569 CB GLU A 37 13.274 12.635 -28.784 1.00 13.50 C ATOM 570 CG GLU A 37 13.133 11.319 -29.530 1.00 13.30 C ATOM 571 CD GLU A 37 13.669 11.391 -30.946 1.00 42.24 C ATOM 572 OE1 GLU A 37 13.025 12.048 -31.791 1.00 63.14 O ATOM 573 OE2 GLU A 37 14.732 10.791 -31.210 1.00 51.11 O ATOM 0 H GLU A 37 12.311 14.974 -29.653 1.00 41.54 H new ATOM 0 HA GLU A 37 11.155 12.537 -28.435 1.00 21.31 H new ATOM 0 HB2 GLU A 37 13.870 13.322 -29.385 1.00 13.50 H new ATOM 0 HB3 GLU A 37 13.824 12.461 -27.859 1.00 13.50 H new ATOM 0 HG2 GLU A 37 13.662 10.538 -28.984 1.00 13.30 H new ATOM 0 HG3 GLU A 37 12.082 11.032 -29.558 1.00 13.30 H new ATOM 580 N PHE A 38 11.210 13.433 -26.140 1.00 43.43 N ATOM 581 CA PHE A 38 11.181 13.964 -24.782 1.00 73.04 C ATOM 582 C PHE A 38 11.581 12.893 -23.771 1.00 41.54 C ATOM 583 O PHE A 38 10.851 11.927 -23.554 1.00 41.11 O ATOM 584 CB PHE A 38 9.786 14.498 -24.451 1.00 53.10 C ATOM 585 CG PHE A 38 9.244 15.443 -25.486 1.00 20.52 C ATOM 586 CD1 PHE A 38 9.971 16.556 -25.875 1.00 63.44 C ATOM 587 CD2 PHE A 38 8.007 15.217 -26.069 1.00 2.35 C ATOM 588 CE1 PHE A 38 9.476 17.426 -26.828 1.00 10.53 C ATOM 589 CE2 PHE A 38 7.507 16.084 -27.021 1.00 40.45 C ATOM 590 CZ PHE A 38 8.242 17.191 -27.401 1.00 34.14 C ATOM 0 H PHE A 38 10.577 12.649 -26.300 1.00 43.43 H new ATOM 0 HA PHE A 38 11.899 14.782 -24.722 1.00 73.04 H new ATOM 0 HB2 PHE A 38 9.100 13.658 -24.343 1.00 53.10 H new ATOM 0 HB3 PHE A 38 9.820 15.007 -23.488 1.00 53.10 H new ATOM 0 HD1 PHE A 38 10.936 16.746 -25.428 1.00 63.44 H new ATOM 0 HD2 PHE A 38 7.428 14.354 -25.776 1.00 2.35 H new ATOM 0 HE1 PHE A 38 10.054 18.289 -27.124 1.00 10.53 H new ATOM 0 HE2 PHE A 38 6.542 15.897 -27.468 1.00 40.45 H new ATOM 0 HZ PHE A 38 7.852 17.871 -28.144 1.00 34.14 H new ATOM 600 N GLU A 39 12.746 13.074 -23.157 1.00 43.03 N ATOM 601 CA GLU A 39 13.244 12.123 -22.171 1.00 24.04 C ATOM 602 C GLU A 39 12.795 12.512 -20.765 1.00 72.31 C ATOM 603 O GLU A 39 13.379 13.394 -20.136 1.00 21.11 O ATOM 604 CB GLU A 39 14.772 12.048 -22.227 1.00 54.40 C ATOM 605 CG GLU A 39 15.346 10.811 -21.557 1.00 52.50 C ATOM 606 CD GLU A 39 16.542 10.248 -22.299 1.00 50.03 C ATOM 607 OE1 GLU A 39 17.626 10.864 -22.230 1.00 24.22 O ATOM 608 OE2 GLU A 39 16.394 9.192 -22.950 1.00 1.45 O ATOM 0 H GLU A 39 13.362 13.870 -23.325 1.00 43.03 H new ATOM 0 HA GLU A 39 12.830 11.143 -22.409 1.00 24.04 H new ATOM 0 HB2 GLU A 39 15.090 12.067 -23.269 1.00 54.40 H new ATOM 0 HB3 GLU A 39 15.189 12.935 -21.750 1.00 54.40 H new ATOM 0 HG2 GLU A 39 15.639 11.058 -20.537 1.00 52.50 H new ATOM 0 HG3 GLU A 39 14.572 10.046 -21.490 1.00 52.50 H new ATOM 615 N VAL A 40 11.752 11.847 -20.279 1.00 34.33 N ATOM 616 CA VAL A 40 11.223 12.121 -18.948 1.00 11.21 C ATOM 617 C VAL A 40 11.746 11.114 -17.930 1.00 71.43 C ATOM 618 O VAL A 40 12.251 10.053 -18.296 1.00 74.22 O ATOM 619 CB VAL A 40 9.683 12.091 -18.939 1.00 0.44 C ATOM 620 CG1 VAL A 40 9.122 13.245 -19.756 1.00 34.10 C ATOM 621 CG2 VAL A 40 9.173 10.758 -19.463 1.00 61.41 C ATOM 0 H VAL A 40 11.256 11.114 -20.787 1.00 34.33 H new ATOM 0 HA VAL A 40 11.561 13.120 -18.673 1.00 11.21 H new ATOM 0 HB VAL A 40 9.341 12.205 -17.911 1.00 0.44 H new ATOM 0 HG11 VAL A 40 8.033 13.208 -19.738 1.00 34.10 H new ATOM 0 HG12 VAL A 40 9.460 14.190 -19.330 1.00 34.10 H new ATOM 0 HG13 VAL A 40 9.471 13.165 -20.786 1.00 34.10 H new ATOM 0 HG21 VAL A 40 8.083 10.755 -19.449 1.00 61.41 H new ATOM 0 HG22 VAL A 40 9.524 10.610 -20.484 1.00 61.41 H new ATOM 0 HG23 VAL A 40 9.546 9.952 -18.831 1.00 61.41 H new ATOM 631 N GLU A 41 11.621 11.453 -16.651 1.00 51.41 N ATOM 632 CA GLU A 41 12.082 10.578 -15.580 1.00 72.42 C ATOM 633 C GLU A 41 10.963 10.308 -14.578 1.00 72.03 C ATOM 634 O GLU A 41 10.313 11.234 -14.094 1.00 31.23 O ATOM 635 CB GLU A 41 13.283 11.199 -14.865 1.00 22.23 C ATOM 636 CG GLU A 41 13.853 10.324 -13.761 1.00 1.14 C ATOM 637 CD GLU A 41 15.362 10.432 -13.651 1.00 14.11 C ATOM 638 OE1 GLU A 41 16.034 10.436 -14.704 1.00 14.33 O ATOM 639 OE2 GLU A 41 15.870 10.512 -12.513 1.00 61.03 O ATOM 0 H GLU A 41 11.204 12.327 -16.331 1.00 51.41 H new ATOM 0 HA GLU A 41 12.384 9.630 -16.025 1.00 72.42 H new ATOM 0 HB2 GLU A 41 14.065 11.402 -15.596 1.00 22.23 H new ATOM 0 HB3 GLU A 41 12.986 12.158 -14.440 1.00 22.23 H new ATOM 0 HG2 GLU A 41 13.402 10.606 -12.810 1.00 1.14 H new ATOM 0 HG3 GLU A 41 13.579 9.286 -13.948 1.00 1.14 H new ATOM 646 N ALA A 42 10.744 9.033 -14.273 1.00 41.05 N ATOM 647 CA ALA A 42 9.706 8.641 -13.329 1.00 34.31 C ATOM 648 C ALA A 42 10.312 8.144 -12.021 1.00 62.21 C ATOM 649 O ALA A 42 11.087 7.187 -12.008 1.00 1.22 O ATOM 650 CB ALA A 42 8.814 7.570 -13.940 1.00 32.02 C ATOM 0 H ALA A 42 11.272 8.254 -14.666 1.00 41.05 H new ATOM 0 HA ALA A 42 9.101 9.520 -13.107 1.00 34.31 H new ATOM 0 HB1 ALA A 42 8.043 7.287 -13.224 1.00 32.02 H new ATOM 0 HB2 ALA A 42 8.345 7.959 -14.843 1.00 32.02 H new ATOM 0 HB3 ALA A 42 9.415 6.696 -14.191 1.00 32.02 H new ATOM 656 N LYS A 43 9.956 8.800 -10.922 1.00 74.21 N ATOM 657 CA LYS A 43 10.464 8.425 -9.608 1.00 11.01 C ATOM 658 C LYS A 43 9.332 7.952 -8.701 1.00 50.32 C ATOM 659 O LYS A 43 9.550 7.166 -7.779 1.00 73.03 O ATOM 660 CB LYS A 43 11.189 9.608 -8.962 1.00 55.21 C ATOM 661 CG LYS A 43 12.689 9.409 -8.839 1.00 63.15 C ATOM 662 CD LYS A 43 13.379 10.665 -8.333 1.00 60.34 C ATOM 663 CE LYS A 43 14.163 10.395 -7.058 1.00 71.33 C ATOM 664 NZ LYS A 43 14.890 11.606 -6.587 1.00 15.02 N ATOM 0 H LYS A 43 9.317 9.595 -10.915 1.00 74.21 H new ATOM 0 HA LYS A 43 11.168 7.603 -9.739 1.00 11.01 H new ATOM 0 HB2 LYS A 43 10.997 10.506 -9.550 1.00 55.21 H new ATOM 0 HB3 LYS A 43 10.772 9.781 -7.970 1.00 55.21 H new ATOM 0 HG2 LYS A 43 12.893 8.582 -8.159 1.00 63.15 H new ATOM 0 HG3 LYS A 43 13.101 9.132 -9.809 1.00 63.15 H new ATOM 0 HD2 LYS A 43 14.052 11.046 -9.101 1.00 60.34 H new ATOM 0 HD3 LYS A 43 12.636 11.440 -8.147 1.00 60.34 H new ATOM 0 HE2 LYS A 43 13.482 10.054 -6.278 1.00 71.33 H new ATOM 0 HE3 LYS A 43 14.876 9.589 -7.234 1.00 71.33 H new ATOM 0 HZ1 LYS A 43 15.412 11.381 -5.716 1.00 15.02 H new ATOM 0 HZ2 LYS A 43 15.558 11.917 -7.321 1.00 15.02 H new ATOM 0 HZ3 LYS A 43 14.208 12.367 -6.395 1.00 15.02 H new ATOM 678 N ASP A 44 8.124 8.435 -8.970 1.00 0.31 N ATOM 679 CA ASP A 44 6.957 8.060 -8.180 1.00 23.13 C ATOM 680 C ASP A 44 5.702 8.753 -8.701 1.00 2.24 C ATOM 681 O ASP A 44 5.724 9.383 -9.758 1.00 34.50 O ATOM 682 CB ASP A 44 7.176 8.413 -6.708 1.00 5.21 C ATOM 683 CG ASP A 44 6.869 7.253 -5.782 1.00 22.30 C ATOM 684 OD1 ASP A 44 7.315 6.125 -6.077 1.00 63.53 O ATOM 685 OD2 ASP A 44 6.182 7.472 -4.762 1.00 51.55 O ATOM 0 H ASP A 44 7.927 9.087 -9.729 1.00 0.31 H new ATOM 0 HA ASP A 44 6.819 6.983 -8.270 1.00 23.13 H new ATOM 0 HB2 ASP A 44 8.210 8.726 -6.563 1.00 5.21 H new ATOM 0 HB3 ASP A 44 6.546 9.262 -6.443 1.00 5.21 H new ATOM 690 N GLN A 45 4.611 8.632 -7.951 1.00 61.25 N ATOM 691 CA GLN A 45 3.347 9.246 -8.339 1.00 74.43 C ATOM 692 C GLN A 45 3.533 10.727 -8.649 1.00 10.45 C ATOM 693 O GLN A 45 2.820 11.293 -9.476 1.00 71.12 O ATOM 694 CB GLN A 45 2.309 9.071 -7.229 1.00 71.42 C ATOM 695 CG GLN A 45 2.804 9.505 -5.859 1.00 42.44 C ATOM 696 CD GLN A 45 1.797 10.364 -5.120 1.00 71.10 C ATOM 697 OE1 GLN A 45 0.595 10.100 -5.155 1.00 13.10 O ATOM 698 NE2 GLN A 45 2.283 11.399 -4.445 1.00 22.22 N ATOM 0 H GLN A 45 4.577 8.115 -7.072 1.00 61.25 H new ATOM 0 HA GLN A 45 2.992 8.747 -9.241 1.00 74.43 H new ATOM 0 HB2 GLN A 45 1.418 9.645 -7.483 1.00 71.42 H new ATOM 0 HB3 GLN A 45 2.011 8.023 -7.183 1.00 71.42 H new ATOM 0 HG2 GLN A 45 3.030 8.622 -5.262 1.00 42.44 H new ATOM 0 HG3 GLN A 45 3.735 10.060 -5.972 1.00 42.44 H new ATOM 0 HE21 GLN A 45 3.287 11.581 -4.443 1.00 22.22 H new ATOM 0 HE22 GLN A 45 1.653 12.012 -3.928 1.00 22.22 H new ATOM 707 N ASN A 46 4.496 11.350 -7.977 1.00 41.32 N ATOM 708 CA ASN A 46 4.776 12.767 -8.180 1.00 14.32 C ATOM 709 C ASN A 46 5.563 12.988 -9.468 1.00 32.31 C ATOM 710 O ASN A 46 6.788 13.112 -9.446 1.00 72.24 O ATOM 711 CB ASN A 46 5.555 13.330 -6.990 1.00 23.03 C ATOM 712 CG ASN A 46 4.648 13.736 -5.844 1.00 43.33 C ATOM 713 OD1 ASN A 46 4.836 13.306 -4.706 1.00 62.13 O ATOM 714 ND2 ASN A 46 3.658 14.569 -6.141 1.00 53.41 N ATOM 0 H ASN A 46 5.095 10.896 -7.288 1.00 41.32 H new ATOM 0 HA ASN A 46 3.824 13.291 -8.263 1.00 14.32 H new ATOM 0 HB2 ASN A 46 6.267 12.583 -6.639 1.00 23.03 H new ATOM 0 HB3 ASN A 46 6.134 14.194 -7.315 1.00 23.03 H new ATOM 0 HD21 ASN A 46 3.015 14.878 -5.412 1.00 53.41 H new ATOM 0 HD22 ASN A 46 3.540 14.900 -7.099 1.00 53.41 H new ATOM 721 N CYS A 47 4.851 13.036 -10.589 1.00 0.00 N ATOM 722 CA CYS A 47 5.481 13.242 -11.887 1.00 63.44 C ATOM 723 C CYS A 47 5.229 14.658 -12.396 1.00 43.02 C ATOM 724 O CYS A 47 4.112 15.170 -12.315 1.00 24.24 O ATOM 725 CB CYS A 47 4.955 12.223 -12.900 1.00 61.12 C ATOM 726 SG CYS A 47 5.642 10.548 -12.696 1.00 45.22 S ATOM 0 H CYS A 47 3.837 12.935 -10.624 1.00 0.00 H new ATOM 0 HA CYS A 47 6.556 13.104 -11.767 1.00 63.44 H new ATOM 0 HB2 CYS A 47 3.869 12.171 -12.817 1.00 61.12 H new ATOM 0 HB3 CYS A 47 5.181 12.577 -13.906 1.00 61.12 H new ATOM 731 N LYS A 48 6.275 15.287 -12.922 1.00 22.32 N ATOM 732 CA LYS A 48 6.169 16.643 -13.446 1.00 0.20 C ATOM 733 C LYS A 48 6.850 16.756 -14.806 1.00 64.20 C ATOM 734 O LYS A 48 7.944 16.227 -15.010 1.00 15.54 O ATOM 735 CB LYS A 48 6.793 17.640 -12.467 1.00 52.50 C ATOM 736 CG LYS A 48 8.311 17.604 -12.447 1.00 1.40 C ATOM 737 CD LYS A 48 8.861 18.028 -11.095 1.00 61.32 C ATOM 738 CE LYS A 48 9.960 19.069 -11.242 1.00 14.42 C ATOM 739 NZ LYS A 48 9.436 20.454 -11.079 1.00 3.04 N ATOM 0 H LYS A 48 7.207 14.878 -12.996 1.00 22.32 H new ATOM 0 HA LYS A 48 5.111 16.877 -13.569 1.00 0.20 H new ATOM 0 HB2 LYS A 48 6.465 18.646 -12.728 1.00 52.50 H new ATOM 0 HB3 LYS A 48 6.420 17.433 -11.464 1.00 52.50 H new ATOM 0 HG2 LYS A 48 8.655 16.597 -12.681 1.00 1.40 H new ATOM 0 HG3 LYS A 48 8.702 18.263 -13.223 1.00 1.40 H new ATOM 0 HD2 LYS A 48 8.054 18.433 -10.484 1.00 61.32 H new ATOM 0 HD3 LYS A 48 9.252 17.156 -10.570 1.00 61.32 H new ATOM 0 HE2 LYS A 48 10.737 18.885 -10.500 1.00 14.42 H new ATOM 0 HE3 LYS A 48 10.426 18.970 -12.222 1.00 14.42 H new ATOM 0 HZ1 LYS A 48 10.215 21.135 -11.186 1.00 3.04 H new ATOM 0 HZ2 LYS A 48 8.713 20.639 -11.803 1.00 3.04 H new ATOM 0 HZ3 LYS A 48 9.014 20.557 -10.134 1.00 3.04 H new ATOM 753 N VAL A 49 6.198 17.449 -15.734 1.00 61.21 N ATOM 754 CA VAL A 49 6.742 17.633 -17.074 1.00 45.01 C ATOM 755 C VAL A 49 8.169 18.167 -17.019 1.00 3.20 C ATOM 756 O VAL A 49 8.392 19.343 -16.730 1.00 54.41 O ATOM 757 CB VAL A 49 5.876 18.599 -17.904 1.00 20.10 C ATOM 758 CG1 VAL A 49 4.595 17.914 -18.354 1.00 53.24 C ATOM 759 CG2 VAL A 49 5.566 19.856 -17.105 1.00 42.04 C ATOM 0 H VAL A 49 5.292 17.892 -15.582 1.00 61.21 H new ATOM 0 HA VAL A 49 6.741 16.654 -17.553 1.00 45.01 H new ATOM 0 HB VAL A 49 6.436 18.890 -18.793 1.00 20.10 H new ATOM 0 HG11 VAL A 49 3.996 18.612 -18.939 1.00 53.24 H new ATOM 0 HG12 VAL A 49 4.842 17.046 -18.966 1.00 53.24 H new ATOM 0 HG13 VAL A 49 4.028 17.593 -17.480 1.00 53.24 H new ATOM 0 HG21 VAL A 49 4.953 20.528 -17.706 1.00 42.04 H new ATOM 0 HG22 VAL A 49 5.025 19.586 -16.198 1.00 42.04 H new ATOM 0 HG23 VAL A 49 6.497 20.356 -16.838 1.00 42.04 H new ATOM 769 N ILE A 50 9.133 17.296 -17.298 1.00 74.33 N ATOM 770 CA ILE A 50 10.538 17.681 -17.282 1.00 64.41 C ATOM 771 C ILE A 50 11.364 16.785 -18.199 1.00 61.22 C ATOM 772 O ILE A 50 11.030 15.618 -18.412 1.00 12.53 O ATOM 773 CB ILE A 50 11.123 17.617 -15.859 1.00 1.03 C ATOM 774 CG1 ILE A 50 12.518 18.244 -15.829 1.00 4.24 C ATOM 775 CG2 ILE A 50 11.173 16.177 -15.370 1.00 40.04 C ATOM 776 CD1 ILE A 50 12.919 18.762 -14.465 1.00 13.21 C ATOM 0 H ILE A 50 8.966 16.319 -17.538 1.00 74.33 H new ATOM 0 HA ILE A 50 10.587 18.709 -17.641 1.00 64.41 H new ATOM 0 HB ILE A 50 10.475 18.184 -15.191 1.00 1.03 H new ATOM 0 HG12 ILE A 50 13.248 17.503 -16.156 1.00 4.24 H new ATOM 0 HG13 ILE A 50 12.554 19.065 -16.545 1.00 4.24 H new ATOM 0 HG21 ILE A 50 11.589 16.149 -14.363 1.00 40.04 H new ATOM 0 HG22 ILE A 50 10.165 15.762 -15.358 1.00 40.04 H new ATOM 0 HG23 ILE A 50 11.801 15.587 -16.038 1.00 40.04 H new ATOM 0 HD11 ILE A 50 13.919 19.193 -14.519 1.00 13.21 H new ATOM 0 HD12 ILE A 50 12.212 19.526 -14.144 1.00 13.21 H new ATOM 0 HD13 ILE A 50 12.916 17.941 -13.748 1.00 13.21 H new ATOM 788 N LEU A 51 12.445 17.337 -18.739 1.00 61.42 N ATOM 789 CA LEU A 51 13.321 16.587 -19.633 1.00 5.21 C ATOM 790 C LEU A 51 14.706 16.412 -19.017 1.00 71.11 C ATOM 791 O LEU A 51 15.160 17.247 -18.233 1.00 74.44 O ATOM 792 CB LEU A 51 13.437 17.300 -20.982 1.00 21.25 C ATOM 793 CG LEU A 51 12.131 17.827 -21.576 1.00 51.22 C ATOM 794 CD1 LEU A 51 12.415 18.842 -22.673 1.00 71.41 C ATOM 795 CD2 LEU A 51 11.288 16.680 -22.114 1.00 31.25 C ATOM 0 H LEU A 51 12.736 18.301 -18.574 1.00 61.42 H new ATOM 0 HA LEU A 51 12.884 15.600 -19.787 1.00 5.21 H new ATOM 0 HB2 LEU A 51 14.126 18.137 -20.870 1.00 21.25 H new ATOM 0 HB3 LEU A 51 13.886 16.611 -21.697 1.00 21.25 H new ATOM 0 HG LEU A 51 11.569 18.324 -20.785 1.00 51.22 H new ATOM 0 HD11 LEU A 51 11.474 19.206 -23.084 1.00 71.41 H new ATOM 0 HD12 LEU A 51 12.978 19.678 -22.258 1.00 71.41 H new ATOM 0 HD13 LEU A 51 12.998 18.370 -23.464 1.00 71.41 H new ATOM 0 HD21 LEU A 51 10.362 17.074 -22.533 1.00 31.25 H new ATOM 0 HD22 LEU A 51 11.843 16.154 -22.891 1.00 31.25 H new ATOM 0 HD23 LEU A 51 11.054 15.989 -21.304 1.00 31.25 H new ATOM 807 N THR A 52 15.375 15.321 -19.378 1.00 40.44 N ATOM 808 CA THR A 52 16.708 15.037 -18.863 1.00 21.32 C ATOM 809 C THR A 52 17.782 15.692 -19.724 1.00 21.23 C ATOM 810 O THR A 52 18.974 15.461 -19.528 1.00 23.34 O ATOM 811 CB THR A 52 16.973 13.521 -18.797 1.00 21.30 C ATOM 812 OG1 THR A 52 16.898 12.953 -20.109 1.00 63.14 O ATOM 813 CG2 THR A 52 15.968 12.835 -17.884 1.00 71.21 C ATOM 0 H THR A 52 15.015 14.620 -20.025 1.00 40.44 H new ATOM 0 HA THR A 52 16.752 15.451 -17.856 1.00 21.32 H new ATOM 0 HB THR A 52 17.973 13.367 -18.391 1.00 21.30 H new ATOM 0 HG1 THR A 52 17.464 12.154 -20.152 1.00 63.14 H new ATOM 0 HG21 THR A 52 16.175 11.765 -17.853 1.00 71.21 H new ATOM 0 HG22 THR A 52 16.048 13.249 -16.879 1.00 71.21 H new ATOM 0 HG23 THR A 52 14.960 12.998 -18.265 1.00 71.21 H new ATOM 821 N ASN A 53 17.351 16.511 -20.677 1.00 42.14 N ATOM 822 CA ASN A 53 18.277 17.200 -21.569 1.00 1.42 C ATOM 823 C ASN A 53 18.542 18.622 -21.084 1.00 0.51 C ATOM 824 O ASN A 53 18.779 19.528 -21.882 1.00 63.24 O ATOM 825 CB ASN A 53 17.719 17.231 -22.993 1.00 62.11 C ATOM 826 CG ASN A 53 16.630 18.271 -23.165 1.00 54.51 C ATOM 827 OD1 ASN A 53 15.956 18.646 -22.205 1.00 20.30 O ATOM 828 ND2 ASN A 53 16.452 18.744 -24.393 1.00 75.03 N ATOM 0 H ASN A 53 16.367 16.714 -20.852 1.00 42.14 H new ATOM 0 HA ASN A 53 19.219 16.652 -21.567 1.00 1.42 H new ATOM 0 HB2 ASN A 53 18.529 17.438 -23.693 1.00 62.11 H new ATOM 0 HB3 ASN A 53 17.322 16.248 -23.246 1.00 62.11 H new ATOM 0 HD21 ASN A 53 15.734 19.446 -24.570 1.00 75.03 H new ATOM 0 HD22 ASN A 53 17.033 18.405 -25.159 1.00 75.03 H new ATOM 835 N GLY A 54 18.500 18.811 -19.768 1.00 62.03 N ATOM 836 CA GLY A 54 18.738 20.125 -19.199 1.00 71.41 C ATOM 837 C GLY A 54 17.724 21.151 -19.666 1.00 23.45 C ATOM 838 O GLY A 54 18.017 22.346 -19.715 1.00 74.41 O ATOM 0 H GLY A 54 18.305 18.078 -19.086 1.00 62.03 H new ATOM 0 HA2 GLY A 54 18.708 20.058 -18.112 1.00 71.41 H new ATOM 0 HA3 GLY A 54 19.740 20.459 -19.470 1.00 71.41 H new ATOM 842 N LYS A 55 16.529 20.685 -20.010 1.00 72.55 N ATOM 843 CA LYS A 55 15.467 21.569 -20.476 1.00 44.11 C ATOM 844 C LYS A 55 14.117 21.144 -19.909 1.00 32.11 C ATOM 845 O LYS A 55 13.936 19.994 -19.509 1.00 4.11 O ATOM 846 CB LYS A 55 15.412 21.572 -22.005 1.00 41.15 C ATOM 847 CG LYS A 55 15.424 22.965 -22.612 1.00 30.42 C ATOM 848 CD LYS A 55 16.668 23.196 -23.453 1.00 1.01 C ATOM 849 CE LYS A 55 16.992 24.677 -23.574 1.00 15.31 C ATOM 850 NZ LYS A 55 18.455 24.916 -23.705 1.00 45.52 N ATOM 0 H LYS A 55 16.271 19.699 -19.975 1.00 72.55 H new ATOM 0 HA LYS A 55 15.687 22.577 -20.125 1.00 44.11 H new ATOM 0 HB2 LYS A 55 16.261 21.009 -22.392 1.00 41.15 H new ATOM 0 HB3 LYS A 55 14.511 21.052 -22.329 1.00 41.15 H new ATOM 0 HG2 LYS A 55 14.536 23.102 -23.229 1.00 30.42 H new ATOM 0 HG3 LYS A 55 15.378 23.710 -21.817 1.00 30.42 H new ATOM 0 HD2 LYS A 55 17.513 22.673 -23.006 1.00 1.01 H new ATOM 0 HD3 LYS A 55 16.521 22.772 -24.446 1.00 1.01 H new ATOM 0 HE2 LYS A 55 16.477 25.092 -24.441 1.00 15.31 H new ATOM 0 HE3 LYS A 55 16.615 25.204 -22.697 1.00 15.31 H new ATOM 0 HZ1 LYS A 55 18.634 25.937 -23.785 1.00 45.52 H new ATOM 0 HZ2 LYS A 55 18.944 24.543 -22.866 1.00 45.52 H new ATOM 0 HZ3 LYS A 55 18.811 24.435 -24.556 1.00 45.52 H new ATOM 864 N GLN A 56 13.172 22.078 -19.879 1.00 51.10 N ATOM 865 CA GLN A 56 11.838 21.798 -19.361 1.00 52.44 C ATOM 866 C GLN A 56 10.809 21.786 -20.487 1.00 13.41 C ATOM 867 O GLN A 56 10.942 22.514 -21.470 1.00 73.04 O ATOM 868 CB GLN A 56 11.448 22.838 -18.309 1.00 31.41 C ATOM 869 CG GLN A 56 11.689 22.377 -16.880 1.00 74.34 C ATOM 870 CD GLN A 56 10.788 23.076 -15.882 1.00 13.22 C ATOM 871 OE1 GLN A 56 9.742 23.617 -16.244 1.00 4.12 O ATOM 872 NE2 GLN A 56 11.189 23.069 -14.616 1.00 13.21 N ATOM 0 H GLN A 56 13.305 23.035 -20.207 1.00 51.10 H new ATOM 0 HA GLN A 56 11.855 20.812 -18.898 1.00 52.44 H new ATOM 0 HB2 GLN A 56 12.013 23.753 -18.487 1.00 31.41 H new ATOM 0 HB3 GLN A 56 10.394 23.086 -18.429 1.00 31.41 H new ATOM 0 HG2 GLN A 56 11.528 21.301 -16.817 1.00 74.34 H new ATOM 0 HG3 GLN A 56 12.730 22.560 -16.614 1.00 74.34 H new ATOM 0 HE21 GLN A 56 12.063 22.609 -14.360 1.00 13.21 H new ATOM 0 HE22 GLN A 56 10.623 23.524 -13.899 1.00 13.21 H new ATOM 881 N ALA A 57 9.783 20.955 -20.335 1.00 60.03 N ATOM 882 CA ALA A 57 8.730 20.850 -21.338 1.00 65.41 C ATOM 883 C ALA A 57 8.165 22.222 -21.687 1.00 1.20 C ATOM 884 O ALA A 57 8.311 23.189 -20.938 1.00 71.25 O ATOM 885 CB ALA A 57 7.623 19.930 -20.846 1.00 33.11 C ATOM 0 H ALA A 57 9.659 20.345 -19.527 1.00 60.03 H new ATOM 0 HA ALA A 57 9.165 20.425 -22.243 1.00 65.41 H new ATOM 0 HB1 ALA A 57 6.843 19.861 -21.605 1.00 33.11 H new ATOM 0 HB2 ALA A 57 8.032 18.938 -20.655 1.00 33.11 H new ATOM 0 HB3 ALA A 57 7.199 20.331 -19.926 1.00 33.11 H new ATOM 891 N PRO A 58 7.505 22.313 -22.851 1.00 34.41 N ATOM 892 CA PRO A 58 6.904 23.563 -23.325 1.00 63.03 C ATOM 893 C PRO A 58 5.695 23.977 -22.494 1.00 52.23 C ATOM 894 O PRO A 58 5.417 23.389 -21.449 1.00 73.44 O ATOM 895 CB PRO A 58 6.480 23.232 -24.758 1.00 64.53 C ATOM 896 CG PRO A 58 6.286 21.754 -24.764 1.00 4.50 C ATOM 897 CD PRO A 58 7.293 21.201 -23.793 1.00 55.01 C ATOM 0 HA PRO A 58 7.598 24.401 -23.254 1.00 63.03 H new ATOM 0 HB2 PRO A 58 5.562 23.753 -25.029 1.00 64.53 H new ATOM 0 HB3 PRO A 58 7.242 23.534 -25.476 1.00 64.53 H new ATOM 0 HG2 PRO A 58 5.271 21.492 -24.465 1.00 4.50 H new ATOM 0 HG3 PRO A 58 6.440 21.344 -25.762 1.00 4.50 H new ATOM 0 HD2 PRO A 58 6.917 20.312 -23.287 1.00 55.01 H new ATOM 0 HD3 PRO A 58 8.219 20.916 -24.293 1.00 55.01 H new ATOM 905 N ASP A 59 4.979 24.993 -22.965 1.00 62.41 N ATOM 906 CA ASP A 59 3.798 25.485 -22.266 1.00 31.42 C ATOM 907 C ASP A 59 2.570 24.652 -22.621 1.00 20.33 C ATOM 908 O ASP A 59 1.537 24.737 -21.956 1.00 62.24 O ATOM 909 CB ASP A 59 3.550 26.954 -22.611 1.00 31.14 C ATOM 910 CG ASP A 59 3.722 27.867 -21.412 1.00 73.34 C ATOM 911 OD1 ASP A 59 4.871 28.034 -20.953 1.00 63.42 O ATOM 912 OD2 ASP A 59 2.707 28.415 -20.934 1.00 71.13 O ATOM 0 H ASP A 59 5.196 25.491 -23.828 1.00 62.41 H new ATOM 0 HA ASP A 59 3.977 25.397 -21.194 1.00 31.42 H new ATOM 0 HB2 ASP A 59 4.238 27.260 -23.399 1.00 31.14 H new ATOM 0 HB3 ASP A 59 2.541 27.066 -23.008 1.00 31.14 H new ATOM 917 N TRP A 60 2.690 23.849 -23.672 1.00 22.23 N ATOM 918 CA TRP A 60 1.589 23.001 -24.116 1.00 2.34 C ATOM 919 C TRP A 60 1.833 21.546 -23.731 1.00 0.32 C ATOM 920 O TRP A 60 1.278 20.631 -24.341 1.00 5.11 O ATOM 921 CB TRP A 60 1.407 23.118 -25.630 1.00 24.32 C ATOM 922 CG TRP A 60 2.685 22.950 -26.396 1.00 55.11 C ATOM 923 CD1 TRP A 60 3.592 23.924 -26.699 1.00 42.34 C ATOM 924 CD2 TRP A 60 3.194 21.735 -26.957 1.00 51.55 C ATOM 925 NE1 TRP A 60 4.635 23.388 -27.416 1.00 4.55 N ATOM 926 CE2 TRP A 60 4.415 22.047 -27.586 1.00 43.33 C ATOM 927 CE3 TRP A 60 2.739 20.415 -26.988 1.00 74.34 C ATOM 928 CZ2 TRP A 60 5.183 21.086 -28.238 1.00 42.22 C ATOM 929 CZ3 TRP A 60 3.502 19.462 -27.636 1.00 53.01 C ATOM 930 CH2 TRP A 60 4.713 19.801 -28.253 1.00 42.11 C ATOM 0 H TRP A 60 3.538 23.767 -24.233 1.00 22.23 H new ATOM 0 HA TRP A 60 0.679 23.340 -23.621 1.00 2.34 H new ATOM 0 HB2 TRP A 60 0.691 22.366 -25.962 1.00 24.32 H new ATOM 0 HB3 TRP A 60 0.977 24.092 -25.863 1.00 24.32 H new ATOM 0 HD1 TRP A 60 3.503 24.963 -26.417 1.00 42.34 H new ATOM 0 HE1 TRP A 60 5.442 23.905 -27.765 1.00 4.55 H new ATOM 0 HE3 TRP A 60 1.807 20.144 -26.514 1.00 74.34 H new ATOM 0 HZ2 TRP A 60 6.117 21.346 -28.715 1.00 42.22 H new ATOM 0 HZ3 TRP A 60 3.159 18.439 -27.667 1.00 53.01 H new ATOM 0 HH2 TRP A 60 5.287 19.033 -28.750 1.00 42.11 H new ATOM 941 N LEU A 61 2.665 21.339 -22.716 1.00 72.41 N ATOM 942 CA LEU A 61 2.982 19.993 -22.250 1.00 13.24 C ATOM 943 C LEU A 61 2.473 19.776 -20.828 1.00 75.33 C ATOM 944 O LEU A 61 2.568 20.664 -19.982 1.00 30.44 O ATOM 945 CB LEU A 61 4.492 19.756 -22.304 1.00 72.44 C ATOM 946 CG LEU A 61 4.958 18.602 -23.194 1.00 10.51 C ATOM 947 CD1 LEU A 61 4.220 17.321 -22.837 1.00 43.31 C ATOM 948 CD2 LEU A 61 4.755 18.946 -24.662 1.00 73.14 C ATOM 0 H LEU A 61 3.132 22.085 -22.200 1.00 72.41 H new ATOM 0 HA LEU A 61 2.485 19.280 -22.908 1.00 13.24 H new ATOM 0 HB2 LEU A 61 4.971 20.672 -22.650 1.00 72.44 H new ATOM 0 HB3 LEU A 61 4.848 19.573 -21.290 1.00 72.44 H new ATOM 0 HG LEU A 61 6.023 18.443 -23.023 1.00 10.51 H new ATOM 0 HD11 LEU A 61 4.564 16.511 -23.480 1.00 43.31 H new ATOM 0 HD12 LEU A 61 4.417 17.066 -21.796 1.00 43.31 H new ATOM 0 HD13 LEU A 61 3.149 17.466 -22.979 1.00 43.31 H new ATOM 0 HD21 LEU A 61 5.092 18.114 -25.281 1.00 73.14 H new ATOM 0 HD22 LEU A 61 3.698 19.132 -24.849 1.00 73.14 H new ATOM 0 HD23 LEU A 61 5.330 19.838 -24.910 1.00 73.14 H new ATOM 960 N ALA A 62 1.933 18.588 -20.574 1.00 24.03 N ATOM 961 CA ALA A 62 1.413 18.252 -19.254 1.00 43.21 C ATOM 962 C ALA A 62 1.560 16.761 -18.969 1.00 43.41 C ATOM 963 O ALA A 62 1.874 15.977 -19.864 1.00 32.22 O ATOM 964 CB ALA A 62 -0.045 18.672 -19.139 1.00 5.32 C ATOM 0 H ALA A 62 1.844 17.843 -21.265 1.00 24.03 H new ATOM 0 HA ALA A 62 1.996 18.796 -18.511 1.00 43.21 H new ATOM 0 HB1 ALA A 62 -0.421 18.415 -18.148 1.00 5.32 H new ATOM 0 HB2 ALA A 62 -0.127 19.748 -19.290 1.00 5.32 H new ATOM 0 HB3 ALA A 62 -0.634 18.154 -19.896 1.00 5.32 H new ATOM 970 N ALA A 63 1.333 16.378 -17.717 1.00 74.33 N ATOM 971 CA ALA A 63 1.439 14.981 -17.315 1.00 74.42 C ATOM 972 C ALA A 63 0.635 14.712 -16.048 1.00 32.34 C ATOM 973 O ALA A 63 0.878 15.322 -15.007 1.00 71.21 O ATOM 974 CB ALA A 63 2.897 14.600 -17.108 1.00 42.22 C ATOM 0 H ALA A 63 1.075 17.015 -16.964 1.00 74.33 H new ATOM 0 HA ALA A 63 1.025 14.367 -18.114 1.00 74.42 H new ATOM 0 HB1 ALA A 63 2.961 13.554 -16.808 1.00 42.22 H new ATOM 0 HB2 ALA A 63 3.447 14.745 -18.038 1.00 42.22 H new ATOM 0 HB3 ALA A 63 3.330 15.228 -16.329 1.00 42.22 H new ATOM 980 N GLU A 64 -0.324 13.795 -16.143 1.00 45.32 N ATOM 981 CA GLU A 64 -1.164 13.448 -15.003 1.00 62.22 C ATOM 982 C GLU A 64 -1.180 11.938 -14.779 1.00 44.40 C ATOM 983 O GLU A 64 -0.856 11.150 -15.668 1.00 34.03 O ATOM 984 CB GLU A 64 -2.590 13.957 -15.219 1.00 13.43 C ATOM 985 CG GLU A 64 -2.807 15.381 -14.735 1.00 55.41 C ATOM 986 CD GLU A 64 -2.442 15.564 -13.275 1.00 32.43 C ATOM 987 OE1 GLU A 64 -3.327 15.378 -12.414 1.00 12.24 O ATOM 988 OE2 GLU A 64 -1.270 15.892 -12.993 1.00 74.34 O ATOM 0 H GLU A 64 -0.538 13.280 -16.997 1.00 45.32 H new ATOM 0 HA GLU A 64 -0.746 13.925 -14.117 1.00 62.22 H new ATOM 0 HB2 GLU A 64 -2.829 13.903 -16.281 1.00 13.43 H new ATOM 0 HB3 GLU A 64 -3.285 13.296 -14.701 1.00 13.43 H new ATOM 0 HG2 GLU A 64 -2.211 16.062 -15.343 1.00 55.41 H new ATOM 0 HG3 GLU A 64 -3.852 15.655 -14.881 1.00 55.41 H new