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 Single : A 8 TYR OH : rot 180:sc= -0.198 USER MOD Single : A 9 TYR OH : rot 130:sc= -1.58! USER MOD Single : A 12 HIS : no HD1:sc= -0.722 X(o=-0.72,f=-0.49) 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= -0.115 USER MOD Single : A 28 THR OG1 : rot 34:sc= 0.131 USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 THR OG1 : rot 106:sc= 1.14 USER MOD Single : A 36 HIS : no HD1:sc= -0.0511 X(o=-0.051,f=-0.28) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 GLN : amide:sc= -0.128 X(o=-0.13,f=-0.0012) USER MOD Single : A 46 ASN : amide:sc= -0.148 X(o=-0.15,f=-0.13) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 THR OG1 : rot -43:sc= 0.918 USER MOD Single : A 53 ASN : amide:sc= -0.0318 X(o=-0.032,f=-0.45) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 59 N PHE A 5 1.506 5.321 -11.195 1.00 73.42 N ATOM 60 CA PHE A 5 2.101 5.407 -12.524 1.00 32.23 C ATOM 61 C PHE A 5 2.109 6.849 -13.023 1.00 65.43 C ATOM 62 O PHE A 5 1.651 7.760 -12.333 1.00 62.33 O ATOM 63 CB PHE A 5 1.335 4.519 -13.507 1.00 65.02 C ATOM 64 CG PHE A 5 1.839 3.105 -13.555 1.00 61.21 C ATOM 65 CD1 PHE A 5 1.665 2.256 -12.474 1.00 12.34 C ATOM 66 CD2 PHE A 5 2.486 2.624 -14.682 1.00 24.43 C ATOM 67 CE1 PHE A 5 2.128 0.955 -12.515 1.00 20.11 C ATOM 68 CE2 PHE A 5 2.952 1.323 -14.729 1.00 35.21 C ATOM 69 CZ PHE A 5 2.771 0.487 -13.644 1.00 40.13 C ATOM 0 HA PHE A 5 3.132 5.058 -12.457 1.00 32.23 H new ATOM 0 HB2 PHE A 5 0.280 4.511 -13.232 1.00 65.02 H new ATOM 0 HB3 PHE A 5 1.401 4.954 -14.504 1.00 65.02 H new ATOM 0 HD1 PHE A 5 1.161 2.616 -11.589 1.00 12.34 H new ATOM 0 HD2 PHE A 5 2.628 3.273 -15.534 1.00 24.43 H new ATOM 0 HE1 PHE A 5 1.987 0.304 -11.665 1.00 20.11 H new ATOM 0 HE2 PHE A 5 3.457 0.961 -15.612 1.00 35.21 H new ATOM 0 HZ PHE A 5 3.132 -0.530 -13.679 1.00 40.13 H new ATOM 79 N CYS A 6 2.635 7.048 -14.228 1.00 32.15 N ATOM 80 CA CYS A 6 2.705 8.378 -14.821 1.00 63.40 C ATOM 81 C CYS A 6 2.396 8.324 -16.314 1.00 63.24 C ATOM 82 O CYS A 6 2.905 7.465 -17.034 1.00 64.43 O ATOM 83 CB CYS A 6 4.091 8.986 -14.597 1.00 41.03 C ATOM 84 SG CYS A 6 4.439 9.425 -12.864 1.00 43.50 S ATOM 0 H CYS A 6 3.019 6.305 -14.812 1.00 32.15 H new ATOM 0 HA CYS A 6 1.958 9.006 -14.336 1.00 63.40 H new ATOM 0 HB2 CYS A 6 4.846 8.279 -14.940 1.00 41.03 H new ATOM 0 HB3 CYS A 6 4.188 9.880 -15.213 1.00 41.03 H new ATOM 89 N VAL A 7 1.559 9.248 -16.774 1.00 14.25 N ATOM 90 CA VAL A 7 1.182 9.308 -18.181 1.00 24.31 C ATOM 91 C VAL A 7 1.469 10.685 -18.769 1.00 13.04 C ATOM 92 O VAL A 7 1.367 11.699 -18.078 1.00 40.42 O ATOM 93 CB VAL A 7 -0.309 8.978 -18.378 1.00 31.34 C ATOM 94 CG1 VAL A 7 -0.581 7.518 -18.047 1.00 53.04 C ATOM 95 CG2 VAL A 7 -1.174 9.895 -17.527 1.00 11.50 C ATOM 0 H VAL A 7 1.128 9.966 -16.192 1.00 14.25 H new ATOM 0 HA VAL A 7 1.783 8.562 -18.701 1.00 24.31 H new ATOM 0 HB VAL A 7 -0.564 9.143 -19.425 1.00 31.34 H new ATOM 0 HG11 VAL A 7 -1.640 7.303 -18.192 1.00 53.04 H new ATOM 0 HG12 VAL A 7 0.012 6.880 -18.702 1.00 53.04 H new ATOM 0 HG13 VAL A 7 -0.310 7.324 -17.009 1.00 53.04 H new ATOM 0 HG21 VAL A 7 -2.225 9.648 -17.679 1.00 11.50 H new ATOM 0 HG22 VAL A 7 -0.918 9.764 -16.476 1.00 11.50 H new ATOM 0 HG23 VAL A 7 -1.000 10.931 -17.816 1.00 11.50 H new ATOM 105 N TYR A 8 1.827 10.714 -20.047 1.00 75.54 N ATOM 106 CA TYR A 8 2.130 11.967 -20.729 1.00 33.45 C ATOM 107 C TYR A 8 1.032 12.324 -21.726 1.00 62.33 C ATOM 108 O TYR A 8 0.492 11.454 -22.410 1.00 71.10 O ATOM 109 CB TYR A 8 3.476 11.868 -21.448 1.00 31.31 C ATOM 110 CG TYR A 8 4.394 13.038 -21.178 1.00 41.22 C ATOM 111 CD1 TYR A 8 4.694 13.427 -19.878 1.00 74.33 C ATOM 112 CD2 TYR A 8 4.963 13.755 -22.224 1.00 1.23 C ATOM 113 CE1 TYR A 8 5.531 14.496 -19.627 1.00 43.15 C ATOM 114 CE2 TYR A 8 5.803 14.825 -21.982 1.00 41.12 C ATOM 115 CZ TYR A 8 6.084 15.192 -20.683 1.00 32.15 C ATOM 116 OH TYR A 8 6.920 16.257 -20.437 1.00 31.22 O ATOM 0 H TYR A 8 1.915 9.884 -20.633 1.00 75.54 H new ATOM 0 HA TYR A 8 2.184 12.756 -19.979 1.00 33.45 H new ATOM 0 HB2 TYR A 8 3.975 10.948 -21.143 1.00 31.31 H new ATOM 0 HB3 TYR A 8 3.301 11.795 -22.521 1.00 31.31 H new ATOM 0 HD1 TYR A 8 4.265 12.883 -19.049 1.00 74.33 H new ATOM 0 HD2 TYR A 8 4.745 13.471 -23.243 1.00 1.23 H new ATOM 0 HE1 TYR A 8 5.752 14.786 -18.610 1.00 43.15 H new ATOM 0 HE2 TYR A 8 6.237 15.371 -22.806 1.00 41.12 H new ATOM 0 HH TYR A 8 7.225 16.637 -21.287 1.00 31.22 H new ATOM 126 N TYR A 9 0.708 13.610 -21.804 1.00 64.41 N ATOM 127 CA TYR A 9 -0.326 14.084 -22.716 1.00 64.53 C ATOM 128 C TYR A 9 0.164 15.286 -23.517 1.00 51.40 C ATOM 129 O TYR A 9 1.266 15.788 -23.294 1.00 62.54 O ATOM 130 CB TYR A 9 -1.590 14.454 -21.939 1.00 41.52 C ATOM 131 CG TYR A 9 -2.393 13.258 -21.483 1.00 20.54 C ATOM 132 CD1 TYR A 9 -3.240 12.589 -22.359 1.00 2.54 C ATOM 133 CD2 TYR A 9 -2.306 12.795 -20.175 1.00 41.33 C ATOM 134 CE1 TYR A 9 -3.976 11.496 -21.946 1.00 31.21 C ATOM 135 CE2 TYR A 9 -3.037 11.702 -19.754 1.00 73.43 C ATOM 136 CZ TYR A 9 -3.871 11.055 -20.643 1.00 11.50 C ATOM 137 OH TYR A 9 -4.602 9.967 -20.227 1.00 34.40 O ATOM 0 H TYR A 9 1.147 14.343 -21.246 1.00 64.41 H new ATOM 0 HA TYR A 9 -0.559 13.278 -23.412 1.00 64.53 H new ATOM 0 HB2 TYR A 9 -1.310 15.047 -21.068 1.00 41.52 H new ATOM 0 HB3 TYR A 9 -2.219 15.086 -22.566 1.00 41.52 H new ATOM 0 HD1 TYR A 9 -3.324 12.930 -23.380 1.00 2.54 H new ATOM 0 HD2 TYR A 9 -1.655 13.299 -19.476 1.00 41.33 H new ATOM 0 HE1 TYR A 9 -4.630 10.989 -22.640 1.00 31.21 H new ATOM 0 HE2 TYR A 9 -2.957 11.355 -18.734 1.00 73.43 H new ATOM 0 HH TYR A 9 -4.011 9.330 -19.773 1.00 34.40 H new ATOM 147 N ASP A 10 -0.664 15.745 -24.449 1.00 70.54 N ATOM 148 CA ASP A 10 -0.318 16.890 -25.283 1.00 60.33 C ATOM 149 C ASP A 10 -1.372 17.987 -25.164 1.00 65.45 C ATOM 150 O ASP A 10 -2.537 17.714 -24.882 1.00 33.41 O ATOM 151 CB ASP A 10 -0.175 16.459 -26.744 1.00 5.21 C ATOM 152 CG ASP A 10 0.831 17.304 -27.500 1.00 44.35 C ATOM 153 OD1 ASP A 10 1.059 18.463 -27.093 1.00 61.11 O ATOM 154 OD2 ASP A 10 1.392 16.807 -28.499 1.00 74.13 O ATOM 0 H ASP A 10 -1.580 15.342 -24.646 1.00 70.54 H new ATOM 0 HA ASP A 10 0.635 17.288 -24.935 1.00 60.33 H new ATOM 0 HB2 ASP A 10 0.130 15.413 -26.783 1.00 5.21 H new ATOM 0 HB3 ASP A 10 -1.145 16.526 -27.236 1.00 5.21 H new ATOM 159 N GLY A 11 -0.952 19.230 -25.381 1.00 62.54 N ATOM 160 CA GLY A 11 -1.871 20.349 -25.293 1.00 31.13 C ATOM 161 C GLY A 11 -3.115 20.145 -26.134 1.00 53.42 C ATOM 162 O GLY A 11 -3.079 20.296 -27.356 1.00 20.01 O ATOM 0 H GLY A 11 0.008 19.481 -25.616 1.00 62.54 H new ATOM 0 HA2 GLY A 11 -2.160 20.497 -24.252 1.00 31.13 H new ATOM 0 HA3 GLY A 11 -1.363 21.258 -25.615 1.00 31.13 H new ATOM 166 N HIS A 12 -4.220 19.801 -25.480 1.00 72.54 N ATOM 167 CA HIS A 12 -5.482 19.575 -26.177 1.00 24.30 C ATOM 168 C HIS A 12 -6.626 19.394 -25.184 1.00 22.00 C ATOM 169 O HIS A 12 -6.532 18.595 -24.251 1.00 4.42 O ATOM 170 CB HIS A 12 -5.377 18.346 -27.081 1.00 4.01 C ATOM 171 CG HIS A 12 -5.183 18.682 -28.528 1.00 30.43 C ATOM 172 ND1 HIS A 12 -4.380 17.943 -29.371 1.00 3.13 N ATOM 173 CD2 HIS A 12 -5.696 19.683 -29.281 1.00 22.15 C ATOM 174 CE1 HIS A 12 -4.405 18.477 -30.579 1.00 32.41 C ATOM 175 NE2 HIS A 12 -5.197 19.533 -30.551 1.00 50.42 N ATOM 0 H HIS A 12 -4.267 19.673 -24.469 1.00 72.54 H new ATOM 0 HA HIS A 12 -5.692 20.451 -26.791 1.00 24.30 H new ATOM 0 HB2 HIS A 12 -4.544 17.728 -26.745 1.00 4.01 H new ATOM 0 HB3 HIS A 12 -6.282 17.748 -26.973 1.00 4.01 H new ATOM 0 HD2 HIS A 12 -6.372 20.456 -28.945 1.00 22.15 H new ATOM 0 HE1 HIS A 12 -3.869 18.112 -31.443 1.00 32.41 H new ATOM 0 HE2 HIS A 12 -5.405 20.139 -31.345 1.00 50.42 H new ATOM 183 N LEU A 13 -7.705 20.141 -25.390 1.00 60.42 N ATOM 184 CA LEU A 13 -8.868 20.063 -24.513 1.00 2.54 C ATOM 185 C LEU A 13 -9.311 18.617 -24.322 1.00 73.52 C ATOM 186 O LEU A 13 -8.970 17.729 -25.104 1.00 73.12 O ATOM 187 CB LEU A 13 -10.020 20.891 -25.086 1.00 23.31 C ATOM 188 CG LEU A 13 -10.261 22.250 -24.429 1.00 52.55 C ATOM 189 CD1 LEU A 13 -8.989 23.084 -24.444 1.00 72.15 C ATOM 190 CD2 LEU A 13 -11.392 22.988 -25.131 1.00 35.11 C ATOM 0 H LEU A 13 -7.799 20.807 -26.156 1.00 60.42 H new ATOM 0 HA LEU A 13 -8.586 20.468 -23.541 1.00 2.54 H new ATOM 0 HB2 LEU A 13 -9.833 21.051 -26.148 1.00 23.31 H new ATOM 0 HB3 LEU A 13 -10.936 20.305 -25.009 1.00 23.31 H new ATOM 0 HG LEU A 13 -10.550 22.084 -23.391 1.00 52.55 H new ATOM 0 HD11 LEU A 13 -9.180 24.048 -23.972 1.00 72.15 H new ATOM 0 HD12 LEU A 13 -8.205 22.561 -23.897 1.00 72.15 H new ATOM 0 HD13 LEU A 13 -8.669 23.241 -25.474 1.00 72.15 H new ATOM 0 HD21 LEU A 13 -11.550 23.953 -24.650 1.00 35.11 H new ATOM 0 HD22 LEU A 13 -11.131 23.142 -26.178 1.00 35.11 H new ATOM 0 HD23 LEU A 13 -12.306 22.397 -25.068 1.00 35.11 H new ATOM 202 N PRO A 14 -10.092 18.372 -23.259 1.00 61.43 N ATOM 203 CA PRO A 14 -10.602 17.034 -22.943 1.00 5.12 C ATOM 204 C PRO A 14 -11.649 16.561 -23.945 1.00 33.15 C ATOM 205 O PRO A 14 -12.065 15.403 -23.922 1.00 22.22 O ATOM 206 CB PRO A 14 -11.228 17.212 -21.557 1.00 60.25 C ATOM 207 CG PRO A 14 -11.585 18.656 -21.486 1.00 4.55 C ATOM 208 CD PRO A 14 -10.538 19.382 -22.285 1.00 23.21 C ATOM 0 HA PRO A 14 -9.816 16.279 -22.977 1.00 5.12 H new ATOM 0 HB2 PRO A 14 -12.108 16.580 -21.436 1.00 60.25 H new ATOM 0 HB3 PRO A 14 -10.528 16.938 -20.768 1.00 60.25 H new ATOM 0 HG2 PRO A 14 -12.580 18.832 -21.895 1.00 4.55 H new ATOM 0 HG3 PRO A 14 -11.599 19.004 -20.453 1.00 4.55 H new ATOM 0 HD2 PRO A 14 -10.948 20.263 -22.779 1.00 23.21 H new ATOM 0 HD3 PRO A 14 -9.717 19.723 -21.655 1.00 23.21 H new ATOM 216 N ALA A 15 -12.072 17.464 -24.823 1.00 1.21 N ATOM 217 CA ALA A 15 -13.069 17.138 -25.834 1.00 74.24 C ATOM 218 C ALA A 15 -12.474 16.257 -26.928 1.00 54.51 C ATOM 219 O ALA A 15 -13.135 15.354 -27.441 1.00 55.04 O ATOM 220 CB ALA A 15 -13.648 18.410 -26.435 1.00 10.40 C ATOM 0 H ALA A 15 -11.739 18.428 -24.854 1.00 1.21 H new ATOM 0 HA ALA A 15 -13.871 16.580 -25.350 1.00 74.24 H new ATOM 0 HB1 ALA A 15 -14.391 18.151 -27.189 1.00 10.40 H new ATOM 0 HB2 ALA A 15 -14.118 19.002 -25.650 1.00 10.40 H new ATOM 0 HB3 ALA A 15 -12.849 18.990 -26.898 1.00 10.40 H new ATOM 226 N THR A 16 -11.221 16.527 -27.282 1.00 74.40 N ATOM 227 CA THR A 16 -10.538 15.760 -28.316 1.00 41.43 C ATOM 228 C THR A 16 -9.096 15.465 -27.919 1.00 72.41 C ATOM 229 O THR A 16 -8.228 15.297 -28.776 1.00 53.21 O ATOM 230 CB THR A 16 -10.545 16.506 -29.664 1.00 65.54 C ATOM 231 OG1 THR A 16 -11.476 17.593 -29.619 1.00 25.53 O ATOM 232 CG2 THR A 16 -10.912 15.564 -30.801 1.00 61.13 C ATOM 0 H THR A 16 -10.659 17.271 -26.868 1.00 74.40 H new ATOM 0 HA THR A 16 -11.081 14.821 -28.425 1.00 41.43 H new ATOM 0 HB THR A 16 -9.543 16.895 -29.844 1.00 65.54 H new ATOM 0 HG1 THR A 16 -11.473 18.062 -30.479 1.00 25.53 H new ATOM 0 HG21 THR A 16 -10.911 16.113 -31.743 1.00 61.13 H new ATOM 0 HG22 THR A 16 -10.184 14.754 -30.852 1.00 61.13 H new ATOM 0 HG23 THR A 16 -11.904 15.149 -30.624 1.00 61.13 H new ATOM 240 N ARG A 17 -8.848 15.401 -26.615 1.00 63.01 N ATOM 241 CA ARG A 17 -7.510 15.126 -26.105 1.00 31.42 C ATOM 242 C ARG A 17 -6.930 13.870 -26.749 1.00 71.04 C ATOM 243 O ARG A 17 -7.659 13.059 -27.320 1.00 34.31 O ATOM 244 CB ARG A 17 -7.545 14.962 -24.584 1.00 61.33 C ATOM 245 CG ARG A 17 -8.148 13.643 -24.127 1.00 51.45 C ATOM 246 CD ARG A 17 -8.999 13.823 -22.880 1.00 71.20 C ATOM 247 NE ARG A 17 -9.100 12.589 -22.105 1.00 13.45 N ATOM 248 CZ ARG A 17 -10.063 12.354 -21.220 1.00 52.32 C ATOM 249 NH1 ARG A 17 -11.003 13.264 -21.001 1.00 21.51 N ATOM 250 NH2 ARG A 17 -10.088 11.207 -20.553 1.00 42.35 N ATOM 0 H ARG A 17 -9.556 15.536 -25.893 1.00 63.01 H new ATOM 0 HA ARG A 17 -6.871 15.972 -26.358 1.00 31.42 H new ATOM 0 HB2 ARG A 17 -6.530 15.042 -24.195 1.00 61.33 H new ATOM 0 HB3 ARG A 17 -8.117 15.783 -24.152 1.00 61.33 H new ATOM 0 HG2 ARG A 17 -8.757 13.223 -24.927 1.00 51.45 H new ATOM 0 HG3 ARG A 17 -7.351 12.928 -23.925 1.00 51.45 H new ATOM 0 HD2 ARG A 17 -8.569 14.608 -22.258 1.00 71.20 H new ATOM 0 HD3 ARG A 17 -9.997 14.154 -23.167 1.00 71.20 H new ATOM 0 HE ARG A 17 -8.393 11.869 -22.251 1.00 13.45 H new ATOM 0 HH11 ARG A 17 -10.988 14.146 -21.512 1.00 21.51 H new ATOM 0 HH12 ARG A 17 -11.741 13.081 -20.321 1.00 21.51 H new ATOM 0 HH21 ARG A 17 -9.367 10.504 -20.719 1.00 42.35 H new ATOM 0 HH22 ARG A 17 -10.828 11.028 -19.874 1.00 42.35 H new ATOM 264 N VAL A 18 -5.613 13.717 -26.655 1.00 31.33 N ATOM 265 CA VAL A 18 -4.935 12.560 -27.228 1.00 2.23 C ATOM 266 C VAL A 18 -3.767 12.119 -26.353 1.00 22.01 C ATOM 267 O VAL A 18 -2.852 12.898 -26.080 1.00 71.53 O ATOM 268 CB VAL A 18 -4.415 12.860 -28.646 1.00 41.31 C ATOM 269 CG1 VAL A 18 -3.881 11.594 -29.298 1.00 42.12 C ATOM 270 CG2 VAL A 18 -5.513 13.484 -29.494 1.00 45.55 C ATOM 0 H VAL A 18 -4.994 14.380 -26.188 1.00 31.33 H new ATOM 0 HA VAL A 18 -5.670 11.756 -27.281 1.00 2.23 H new ATOM 0 HB VAL A 18 -3.595 13.574 -28.570 1.00 41.31 H new ATOM 0 HG11 VAL A 18 -3.518 11.826 -30.299 1.00 42.12 H new ATOM 0 HG12 VAL A 18 -3.063 11.194 -28.699 1.00 42.12 H new ATOM 0 HG13 VAL A 18 -4.679 10.854 -29.363 1.00 42.12 H new ATOM 0 HG21 VAL A 18 -5.129 13.690 -30.493 1.00 45.55 H new ATOM 0 HG22 VAL A 18 -6.355 12.795 -29.564 1.00 45.55 H new ATOM 0 HG23 VAL A 18 -5.844 14.415 -29.034 1.00 45.55 H new ATOM 280 N LEU A 19 -3.803 10.865 -25.916 1.00 13.15 N ATOM 281 CA LEU A 19 -2.747 10.318 -25.071 1.00 2.40 C ATOM 282 C LEU A 19 -1.499 10.010 -25.892 1.00 23.44 C ATOM 283 O LEU A 19 -1.572 9.348 -26.928 1.00 60.00 O ATOM 284 CB LEU A 19 -3.234 9.051 -24.367 1.00 14.24 C ATOM 285 CG LEU A 19 -2.295 8.467 -23.311 1.00 34.42 C ATOM 286 CD1 LEU A 19 -3.077 8.044 -22.076 1.00 40.53 C ATOM 287 CD2 LEU A 19 -1.519 7.289 -23.881 1.00 61.32 C ATOM 0 H LEU A 19 -4.552 10.208 -26.133 1.00 13.15 H new ATOM 0 HA LEU A 19 -2.491 11.066 -24.321 1.00 2.40 H new ATOM 0 HB2 LEU A 19 -4.191 9.268 -23.893 1.00 14.24 H new ATOM 0 HB3 LEU A 19 -3.418 8.287 -25.123 1.00 14.24 H new ATOM 0 HG LEU A 19 -1.583 9.239 -23.019 1.00 34.42 H new ATOM 0 HD11 LEU A 19 -2.392 7.631 -21.336 1.00 40.53 H new ATOM 0 HD12 LEU A 19 -3.588 8.910 -21.655 1.00 40.53 H new ATOM 0 HD13 LEU A 19 -3.812 7.288 -22.352 1.00 40.53 H new ATOM 0 HD21 LEU A 19 -0.856 6.886 -23.116 1.00 61.32 H new ATOM 0 HD22 LEU A 19 -2.216 6.515 -24.201 1.00 61.32 H new ATOM 0 HD23 LEU A 19 -0.928 7.621 -24.735 1.00 61.32 H new ATOM 299 N LEU A 20 -0.354 10.491 -25.421 1.00 25.23 N ATOM 300 CA LEU A 20 0.912 10.264 -26.110 1.00 4.35 C ATOM 301 C LEU A 20 1.411 8.842 -25.878 1.00 25.31 C ATOM 302 O LEU A 20 1.587 8.073 -26.823 1.00 55.41 O ATOM 303 CB LEU A 20 1.962 11.269 -25.632 1.00 42.43 C ATOM 304 CG LEU A 20 1.623 12.745 -25.843 1.00 12.42 C ATOM 305 CD1 LEU A 20 2.399 13.616 -24.867 1.00 45.13 C ATOM 306 CD2 LEU A 20 1.913 13.160 -27.278 1.00 33.10 C ATOM 0 H LEU A 20 -0.276 11.040 -24.565 1.00 25.23 H new ATOM 0 HA LEU A 20 0.746 10.401 -27.178 1.00 4.35 H new ATOM 0 HB2 LEU A 20 2.135 11.105 -24.568 1.00 42.43 H new ATOM 0 HB3 LEU A 20 2.900 11.055 -26.144 1.00 42.43 H new ATOM 0 HG LEU A 20 0.558 12.883 -25.654 1.00 12.42 H new ATOM 0 HD11 LEU A 20 2.145 14.663 -25.032 1.00 45.13 H new ATOM 0 HD12 LEU A 20 2.141 13.337 -23.846 1.00 45.13 H new ATOM 0 HD13 LEU A 20 3.468 13.473 -25.023 1.00 45.13 H new ATOM 0 HD21 LEU A 20 1.666 14.213 -27.409 1.00 33.10 H new ATOM 0 HD22 LEU A 20 2.970 13.006 -27.495 1.00 33.10 H new ATOM 0 HD23 LEU A 20 1.311 12.558 -27.959 1.00 33.10 H new ATOM 318 N MET A 21 1.637 8.498 -24.614 1.00 73.41 N ATOM 319 CA MET A 21 2.112 7.166 -24.258 1.00 63.33 C ATOM 320 C MET A 21 2.268 7.030 -22.747 1.00 63.10 C ATOM 321 O MET A 21 2.435 8.023 -22.039 1.00 1.22 O ATOM 322 CB MET A 21 3.446 6.876 -24.949 1.00 25.04 C ATOM 323 CG MET A 21 3.426 5.623 -25.810 1.00 11.44 C ATOM 324 SD MET A 21 4.552 4.349 -25.209 1.00 53.43 S ATOM 325 CE MET A 21 4.142 2.992 -26.304 1.00 15.13 C ATOM 0 H MET A 21 1.499 9.123 -23.820 1.00 73.41 H new ATOM 0 HA MET A 21 1.371 6.441 -24.595 1.00 63.33 H new ATOM 0 HB2 MET A 21 3.717 7.730 -25.571 1.00 25.04 H new ATOM 0 HB3 MET A 21 4.223 6.774 -24.192 1.00 25.04 H new ATOM 0 HG2 MET A 21 2.413 5.223 -25.839 1.00 11.44 H new ATOM 0 HG3 MET A 21 3.694 5.886 -26.833 1.00 11.44 H new ATOM 0 HE1 MET A 21 4.757 2.127 -26.057 1.00 15.13 H new ATOM 0 HE2 MET A 21 3.089 2.735 -26.186 1.00 15.13 H new ATOM 0 HE3 MET A 21 4.330 3.288 -27.336 1.00 15.13 H new ATOM 335 N TYR A 22 2.213 5.795 -22.260 1.00 12.53 N ATOM 336 CA TYR A 22 2.345 5.531 -20.832 1.00 63.30 C ATOM 337 C TYR A 22 3.813 5.402 -20.436 1.00 31.43 C ATOM 338 O TYR A 22 4.639 4.925 -21.214 1.00 72.23 O ATOM 339 CB TYR A 22 1.590 4.255 -20.456 1.00 71.24 C ATOM 340 CG TYR A 22 0.088 4.384 -20.574 1.00 31.44 C ATOM 341 CD1 TYR A 22 -0.547 4.247 -21.802 1.00 62.21 C ATOM 342 CD2 TYR A 22 -0.696 4.643 -19.456 1.00 73.14 C ATOM 343 CE1 TYR A 22 -1.919 4.364 -21.914 1.00 43.42 C ATOM 344 CE2 TYR A 22 -2.069 4.761 -19.559 1.00 22.40 C ATOM 345 CZ TYR A 22 -2.675 4.621 -20.790 1.00 33.32 C ATOM 346 OH TYR A 22 -4.042 4.739 -20.896 1.00 72.43 O ATOM 0 H TYR A 22 2.078 4.962 -22.833 1.00 12.53 H new ATOM 0 HA TYR A 22 1.914 6.373 -20.291 1.00 63.30 H new ATOM 0 HB2 TYR A 22 1.928 3.441 -21.097 1.00 71.24 H new ATOM 0 HB3 TYR A 22 1.844 3.981 -19.432 1.00 71.24 H new ATOM 0 HD1 TYR A 22 0.042 4.046 -22.684 1.00 62.21 H new ATOM 0 HD2 TYR A 22 -0.224 4.754 -18.491 1.00 73.14 H new ATOM 0 HE1 TYR A 22 -2.397 4.255 -22.876 1.00 43.42 H new ATOM 0 HE2 TYR A 22 -2.664 4.962 -18.680 1.00 22.40 H new ATOM 0 HH TYR A 22 -4.424 4.919 -20.012 1.00 72.43 H new ATOM 356 N VAL A 23 4.130 5.830 -19.218 1.00 21.31 N ATOM 357 CA VAL A 23 5.497 5.761 -18.715 1.00 41.14 C ATOM 358 C VAL A 23 5.544 5.112 -17.337 1.00 11.02 C ATOM 359 O VAL A 23 5.156 5.721 -16.339 1.00 62.24 O ATOM 360 CB VAL A 23 6.136 7.160 -18.634 1.00 11.31 C ATOM 361 CG1 VAL A 23 7.560 7.067 -18.107 1.00 13.53 C ATOM 362 CG2 VAL A 23 6.106 7.839 -19.995 1.00 12.31 C ATOM 0 H VAL A 23 3.459 6.228 -18.561 1.00 21.31 H new ATOM 0 HA VAL A 23 6.063 5.151 -19.419 1.00 41.14 H new ATOM 0 HB VAL A 23 5.555 7.766 -17.938 1.00 11.31 H new ATOM 0 HG11 VAL A 23 7.995 8.065 -18.057 1.00 13.53 H new ATOM 0 HG12 VAL A 23 7.551 6.624 -17.111 1.00 13.53 H new ATOM 0 HG13 VAL A 23 8.155 6.445 -18.775 1.00 13.53 H new ATOM 0 HG21 VAL A 23 6.561 8.826 -19.919 1.00 12.31 H new ATOM 0 HG22 VAL A 23 6.662 7.237 -20.714 1.00 12.31 H new ATOM 0 HG23 VAL A 23 5.073 7.941 -20.328 1.00 12.31 H new ATOM 372 N ARG A 24 6.022 3.873 -17.288 1.00 75.22 N ATOM 373 CA ARG A 24 6.119 3.140 -16.032 1.00 14.15 C ATOM 374 C ARG A 24 7.207 3.732 -15.140 1.00 35.40 C ATOM 375 O ARG A 24 8.271 4.124 -15.620 1.00 34.12 O ATOM 376 CB ARG A 24 6.411 1.663 -16.299 1.00 61.42 C ATOM 377 CG ARG A 24 5.499 1.041 -17.344 1.00 63.14 C ATOM 378 CD ARG A 24 5.406 -0.468 -17.176 1.00 42.41 C ATOM 379 NE ARG A 24 5.172 -1.147 -18.448 1.00 15.35 N ATOM 380 CZ ARG A 24 4.749 -2.403 -18.543 1.00 2.41 C ATOM 381 NH1 ARG A 24 4.516 -3.112 -17.447 1.00 60.03 N ATOM 382 NH2 ARG A 24 4.559 -2.951 -19.736 1.00 52.00 N ATOM 0 H ARG A 24 6.348 3.356 -18.104 1.00 75.22 H new ATOM 0 HA ARG A 24 5.163 3.226 -15.516 1.00 14.15 H new ATOM 0 HB2 ARG A 24 7.446 1.559 -16.624 1.00 61.42 H new ATOM 0 HB3 ARG A 24 6.313 1.108 -15.366 1.00 61.42 H new ATOM 0 HG2 ARG A 24 4.504 1.479 -17.267 1.00 63.14 H new ATOM 0 HG3 ARG A 24 5.873 1.275 -18.341 1.00 63.14 H new ATOM 0 HD2 ARG A 24 6.328 -0.841 -16.730 1.00 42.41 H new ATOM 0 HD3 ARG A 24 4.599 -0.707 -16.484 1.00 42.41 H new ATOM 0 HE ARG A 24 5.343 -0.629 -19.310 1.00 15.35 H new ATOM 0 HH11 ARG A 24 4.661 -2.693 -16.528 1.00 60.03 H new ATOM 0 HH12 ARG A 24 4.191 -4.076 -17.523 1.00 60.03 H new ATOM 0 HH21 ARG A 24 4.738 -2.408 -20.581 1.00 52.00 H new ATOM 0 HH22 ARG A 24 4.234 -3.915 -19.808 1.00 52.00 H new ATOM 396 N ILE A 25 6.932 3.793 -13.841 1.00 73.35 N ATOM 397 CA ILE A 25 7.887 4.336 -12.884 1.00 30.43 C ATOM 398 C ILE A 25 8.940 3.298 -12.510 1.00 3.43 C ATOM 399 O ILE A 25 9.114 2.970 -11.337 1.00 21.30 O ATOM 400 CB ILE A 25 7.185 4.823 -11.602 1.00 73.45 C ATOM 401 CG1 ILE A 25 5.952 5.658 -11.956 1.00 64.32 C ATOM 402 CG2 ILE A 25 8.148 5.628 -10.744 1.00 23.03 C ATOM 403 CD1 ILE A 25 5.192 6.155 -10.747 1.00 0.11 C ATOM 0 H ILE A 25 6.056 3.473 -13.428 1.00 73.35 H new ATOM 0 HA ILE A 25 8.371 5.184 -13.368 1.00 30.43 H new ATOM 0 HB ILE A 25 6.860 3.954 -11.030 1.00 73.45 H new ATOM 0 HG12 ILE A 25 6.262 6.513 -12.557 1.00 64.32 H new ATOM 0 HG13 ILE A 25 5.283 5.060 -12.575 1.00 64.32 H new ATOM 0 HG21 ILE A 25 7.637 5.965 -9.842 1.00 23.03 H new ATOM 0 HG22 ILE A 25 8.998 5.004 -10.468 1.00 23.03 H new ATOM 0 HG23 ILE A 25 8.500 6.493 -11.306 1.00 23.03 H new ATOM 0 HD11 ILE A 25 4.331 6.739 -11.073 1.00 0.11 H new ATOM 0 HD12 ILE A 25 4.851 5.304 -10.157 1.00 0.11 H new ATOM 0 HD13 ILE A 25 5.845 6.780 -10.138 1.00 0.11 H new ATOM 415 N GLY A 26 9.643 2.787 -13.516 1.00 20.20 N ATOM 416 CA GLY A 26 10.672 1.793 -13.272 1.00 43.23 C ATOM 417 C GLY A 26 12.001 2.169 -13.898 1.00 12.21 C ATOM 418 O GLY A 26 13.062 1.856 -13.357 1.00 11.01 O ATOM 0 H GLY A 26 9.518 3.043 -14.495 1.00 20.20 H new ATOM 0 HA2 GLY A 26 10.803 1.666 -12.197 1.00 43.23 H new ATOM 0 HA3 GLY A 26 10.346 0.832 -13.669 1.00 43.23 H new ATOM 422 N THR A 27 11.945 2.842 -15.043 1.00 53.11 N ATOM 423 CA THR A 27 13.152 3.259 -15.745 1.00 23.32 C ATOM 424 C THR A 27 12.923 4.556 -16.511 1.00 0.41 C ATOM 425 O THR A 27 11.802 5.062 -16.577 1.00 32.42 O ATOM 426 CB THR A 27 13.634 2.174 -16.727 1.00 13.10 C ATOM 427 OG1 THR A 27 14.928 2.514 -17.236 1.00 24.12 O ATOM 428 CG2 THR A 27 12.655 2.016 -17.881 1.00 1.31 C ATOM 0 H THR A 27 11.076 3.110 -15.504 1.00 53.11 H new ATOM 0 HA THR A 27 13.919 3.419 -14.987 1.00 23.32 H new ATOM 0 HB THR A 27 13.693 1.228 -16.189 1.00 13.10 H new ATOM 0 HG1 THR A 27 15.228 1.819 -17.858 1.00 24.12 H new ATOM 0 HG21 THR A 27 13.016 1.245 -18.561 1.00 1.31 H new ATOM 0 HG22 THR A 27 11.678 1.729 -17.492 1.00 1.31 H new ATOM 0 HG23 THR A 27 12.569 2.961 -18.417 1.00 1.31 H new ATOM 436 N THR A 28 13.992 5.093 -17.091 1.00 4.04 N ATOM 437 CA THR A 28 13.908 6.333 -17.852 1.00 72.32 C ATOM 438 C THR A 28 13.775 6.053 -19.345 1.00 21.02 C ATOM 439 O THR A 28 14.601 5.354 -19.931 1.00 4.13 O ATOM 440 CB THR A 28 15.143 7.223 -17.616 1.00 33.40 C ATOM 441 OG1 THR A 28 16.340 6.464 -17.820 1.00 33.45 O ATOM 442 CG2 THR A 28 15.134 7.797 -16.208 1.00 10.54 C ATOM 0 H THR A 28 14.927 4.688 -17.048 1.00 4.04 H new ATOM 0 HA THR A 28 13.019 6.859 -17.502 1.00 72.32 H new ATOM 0 HB THR A 28 15.111 8.048 -18.328 1.00 33.40 H new ATOM 0 HG1 THR A 28 16.193 5.807 -18.532 1.00 33.45 H new ATOM 0 HG21 THR A 28 16.015 8.422 -16.064 1.00 10.54 H new ATOM 0 HG22 THR A 28 14.236 8.398 -16.066 1.00 10.54 H new ATOM 0 HG23 THR A 28 15.144 6.983 -15.483 1.00 10.54 H new ATOM 450 N ALA A 29 12.731 6.604 -19.955 1.00 33.32 N ATOM 451 CA ALA A 29 12.492 6.415 -21.380 1.00 51.33 C ATOM 452 C ALA A 29 12.269 7.751 -22.081 1.00 3.31 C ATOM 453 O ALA A 29 12.202 8.799 -21.437 1.00 20.11 O ATOM 454 CB ALA A 29 11.298 5.497 -21.599 1.00 2.43 C ATOM 0 H ALA A 29 12.037 7.185 -19.484 1.00 33.32 H new ATOM 0 HA ALA A 29 13.378 5.950 -21.813 1.00 51.33 H new ATOM 0 HB1 ALA A 29 11.132 5.365 -22.668 1.00 2.43 H new ATOM 0 HB2 ALA A 29 11.495 4.528 -21.140 1.00 2.43 H new ATOM 0 HB3 ALA A 29 10.411 5.939 -21.146 1.00 2.43 H new ATOM 460 N THR A 30 12.156 7.709 -23.405 1.00 23.41 N ATOM 461 CA THR A 30 11.943 8.916 -24.193 1.00 64.32 C ATOM 462 C THR A 30 10.717 8.779 -25.088 1.00 32.11 C ATOM 463 O THR A 30 10.515 7.746 -25.726 1.00 60.45 O ATOM 464 CB THR A 30 13.169 9.239 -25.068 1.00 3.00 C ATOM 465 OG1 THR A 30 14.316 8.530 -24.585 1.00 41.42 O ATOM 466 CG2 THR A 30 13.454 10.733 -25.070 1.00 11.43 C ATOM 0 H THR A 30 12.209 6.851 -23.954 1.00 23.41 H new ATOM 0 HA THR A 30 11.785 9.731 -23.486 1.00 64.32 H new ATOM 0 HB THR A 30 12.952 8.925 -26.089 1.00 3.00 H new ATOM 0 HG1 THR A 30 15.091 8.739 -25.147 1.00 41.42 H new ATOM 0 HG21 THR A 30 14.324 10.937 -25.694 1.00 11.43 H new ATOM 0 HG22 THR A 30 12.590 11.268 -25.465 1.00 11.43 H new ATOM 0 HG23 THR A 30 13.652 11.067 -24.052 1.00 11.43 H new ATOM 474 N ILE A 31 9.901 9.827 -25.130 1.00 21.11 N ATOM 475 CA ILE A 31 8.695 9.823 -25.949 1.00 1.34 C ATOM 476 C ILE A 31 8.779 10.868 -27.056 1.00 1.31 C ATOM 477 O ILE A 31 9.205 12.001 -26.826 1.00 24.40 O ATOM 478 CB ILE A 31 7.438 10.091 -25.100 1.00 71.31 C ATOM 479 CG1 ILE A 31 7.304 9.035 -24.001 1.00 32.12 C ATOM 480 CG2 ILE A 31 6.198 10.106 -25.981 1.00 53.41 C ATOM 481 CD1 ILE A 31 6.947 9.612 -22.649 1.00 11.11 C ATOM 0 H ILE A 31 10.053 10.689 -24.607 1.00 21.11 H new ATOM 0 HA ILE A 31 8.619 8.831 -26.394 1.00 1.34 H new ATOM 0 HB ILE A 31 7.537 11.069 -24.628 1.00 71.31 H new ATOM 0 HG12 ILE A 31 6.540 8.314 -24.292 1.00 32.12 H new ATOM 0 HG13 ILE A 31 8.243 8.488 -23.917 1.00 32.12 H new ATOM 0 HG21 ILE A 31 5.318 10.296 -25.367 1.00 53.41 H new ATOM 0 HG22 ILE A 31 6.294 10.891 -26.731 1.00 53.41 H new ATOM 0 HG23 ILE A 31 6.092 9.141 -26.477 1.00 53.41 H new ATOM 0 HD11 ILE A 31 6.869 8.807 -21.919 1.00 11.11 H new ATOM 0 HD12 ILE A 31 7.722 10.312 -22.336 1.00 11.11 H new ATOM 0 HD13 ILE A 31 5.993 10.134 -22.717 1.00 11.11 H new ATOM 493 N THR A 32 8.368 10.482 -28.260 1.00 32.34 N ATOM 494 CA THR A 32 8.396 11.385 -29.403 1.00 74.42 C ATOM 495 C THR A 32 7.014 11.966 -29.678 1.00 54.33 C ATOM 496 O THR A 32 6.015 11.247 -29.675 1.00 1.05 O ATOM 497 CB THR A 32 8.901 10.670 -30.671 1.00 11.21 C ATOM 498 OG1 THR A 32 9.093 11.620 -31.725 1.00 53.11 O ATOM 499 CG2 THR A 32 7.916 9.601 -31.118 1.00 61.42 C ATOM 0 H THR A 32 8.012 9.549 -28.468 1.00 32.34 H new ATOM 0 HA THR A 32 9.084 12.193 -29.151 1.00 74.42 H new ATOM 0 HB THR A 32 9.851 10.190 -30.437 1.00 11.21 H new ATOM 0 HG1 THR A 32 10.052 11.780 -31.850 1.00 53.11 H new ATOM 0 HG21 THR A 32 8.294 9.110 -32.015 1.00 61.42 H new ATOM 0 HG22 THR A 32 7.794 8.864 -30.325 1.00 61.42 H new ATOM 0 HG23 THR A 32 6.953 10.062 -31.336 1.00 61.42 H new ATOM 507 N ALA A 33 6.963 13.273 -29.917 1.00 64.33 N ATOM 508 CA ALA A 33 5.704 13.950 -30.197 1.00 55.21 C ATOM 509 C ALA A 33 5.923 15.176 -31.077 1.00 41.10 C ATOM 510 O ALA A 33 6.795 16.001 -30.803 1.00 23.53 O ATOM 511 CB ALA A 33 5.018 14.347 -28.898 1.00 75.51 C ATOM 0 H ALA A 33 7.780 13.883 -29.922 1.00 64.33 H new ATOM 0 HA ALA A 33 5.060 13.257 -30.739 1.00 55.21 H new ATOM 0 HB1 ALA A 33 4.078 14.852 -29.122 1.00 75.51 H new ATOM 0 HB2 ALA A 33 4.818 13.455 -28.305 1.00 75.51 H new ATOM 0 HB3 ALA A 33 5.666 15.019 -28.335 1.00 75.51 H new ATOM 517 N ARG A 34 5.127 15.289 -32.135 1.00 42.33 N ATOM 518 CA ARG A 34 5.236 16.414 -33.057 1.00 25.04 C ATOM 519 C ARG A 34 6.653 16.525 -33.613 1.00 11.51 C ATOM 520 O ARG A 34 7.105 17.611 -33.975 1.00 71.21 O ATOM 521 CB ARG A 34 4.849 17.716 -32.353 1.00 43.24 C ATOM 522 CG ARG A 34 3.408 17.743 -31.872 1.00 53.44 C ATOM 523 CD ARG A 34 2.998 19.136 -31.420 1.00 34.14 C ATOM 524 NE ARG A 34 1.976 19.715 -32.288 1.00 32.04 N ATOM 525 CZ ARG A 34 0.728 19.266 -32.354 1.00 75.24 C ATOM 526 NH1 ARG A 34 0.349 18.238 -31.608 1.00 33.32 N ATOM 527 NH2 ARG A 34 -0.145 19.846 -33.169 1.00 21.42 N ATOM 0 H ARG A 34 4.400 14.616 -32.375 1.00 42.33 H new ATOM 0 HA ARG A 34 4.551 16.240 -33.887 1.00 25.04 H new ATOM 0 HB2 ARG A 34 5.511 17.869 -31.500 1.00 43.24 H new ATOM 0 HB3 ARG A 34 5.011 18.550 -33.036 1.00 43.24 H new ATOM 0 HG2 ARG A 34 2.749 17.411 -32.674 1.00 53.44 H new ATOM 0 HG3 ARG A 34 3.285 17.041 -31.047 1.00 53.44 H new ATOM 0 HD2 ARG A 34 2.622 19.089 -30.398 1.00 34.14 H new ATOM 0 HD3 ARG A 34 3.873 19.785 -31.408 1.00 34.14 H new ATOM 0 HE ARG A 34 2.235 20.508 -32.876 1.00 32.04 H new ATOM 0 HH11 ARG A 34 1.017 17.789 -30.981 1.00 33.32 H new ATOM 0 HH12 ARG A 34 -0.610 17.896 -31.661 1.00 33.32 H new ATOM 0 HH21 ARG A 34 0.143 20.637 -33.745 1.00 21.42 H new ATOM 0 HH22 ARG A 34 -1.103 19.500 -33.219 1.00 21.42 H new ATOM 541 N GLY A 35 7.349 15.394 -33.677 1.00 0.40 N ATOM 542 CA GLY A 35 8.707 15.387 -34.189 1.00 72.12 C ATOM 543 C GLY A 35 9.714 15.878 -33.168 1.00 63.45 C ATOM 544 O GLY A 35 10.678 16.562 -33.515 1.00 74.14 O ATOM 0 H GLY A 35 6.997 14.483 -33.384 1.00 0.40 H new ATOM 0 HA2 GLY A 35 8.971 14.375 -34.497 1.00 72.12 H new ATOM 0 HA3 GLY A 35 8.760 16.015 -35.078 1.00 72.12 H new ATOM 548 N HIS A 36 9.492 15.529 -31.905 1.00 50.30 N ATOM 549 CA HIS A 36 10.388 15.940 -30.830 1.00 11.02 C ATOM 550 C HIS A 36 10.408 14.901 -29.713 1.00 11.24 C ATOM 551 O HIS A 36 9.359 14.475 -29.231 1.00 20.21 O ATOM 552 CB HIS A 36 9.960 17.298 -30.272 1.00 25.11 C ATOM 553 CG HIS A 36 10.747 18.447 -30.824 1.00 71.30 C ATOM 554 ND1 HIS A 36 12.125 18.477 -30.839 1.00 64.13 N ATOM 555 CD2 HIS A 36 10.340 19.610 -31.384 1.00 63.13 C ATOM 556 CE1 HIS A 36 12.533 19.610 -31.383 1.00 73.35 C ATOM 557 NE2 HIS A 36 11.469 20.315 -31.723 1.00 71.02 N ATOM 0 H HIS A 36 8.700 14.963 -31.601 1.00 50.30 H new ATOM 0 HA HIS A 36 11.394 16.025 -31.241 1.00 11.02 H new ATOM 0 HB2 HIS A 36 8.903 17.454 -30.489 1.00 25.11 H new ATOM 0 HB3 HIS A 36 10.064 17.285 -29.187 1.00 25.11 H new ATOM 0 HD2 HIS A 36 9.318 19.925 -31.536 1.00 63.13 H new ATOM 0 HE1 HIS A 36 13.561 19.909 -31.525 1.00 73.35 H new ATOM 0 HE2 HIS A 36 11.483 21.234 -32.166 1.00 71.02 H new ATOM 565 N GLU A 37 11.608 14.498 -29.307 1.00 1.42 N ATOM 566 CA GLU A 37 11.763 13.508 -28.248 1.00 0.34 C ATOM 567 C GLU A 37 11.866 14.183 -26.883 1.00 12.12 C ATOM 568 O GLU A 37 12.479 15.242 -26.746 1.00 23.31 O ATOM 569 CB GLU A 37 13.004 12.650 -28.499 1.00 64.21 C ATOM 570 CG GLU A 37 12.801 11.582 -29.561 1.00 21.25 C ATOM 571 CD GLU A 37 12.759 12.155 -30.964 1.00 24.51 C ATOM 572 OE1 GLU A 37 13.626 12.993 -31.289 1.00 72.23 O ATOM 573 OE2 GLU A 37 11.860 11.764 -31.737 1.00 73.40 O ATOM 0 H GLU A 37 12.486 14.842 -29.695 1.00 1.42 H new ATOM 0 HA GLU A 37 10.881 12.868 -28.252 1.00 0.34 H new ATOM 0 HB2 GLU A 37 13.828 13.297 -28.799 1.00 64.21 H new ATOM 0 HB3 GLU A 37 13.299 12.171 -27.565 1.00 64.21 H new ATOM 0 HG2 GLU A 37 13.607 10.851 -29.495 1.00 21.25 H new ATOM 0 HG3 GLU A 37 11.871 11.049 -29.362 1.00 21.25 H new ATOM 580 N PHE A 38 11.260 13.563 -25.876 1.00 21.14 N ATOM 581 CA PHE A 38 11.281 14.103 -24.521 1.00 44.43 C ATOM 582 C PHE A 38 11.735 13.045 -23.520 1.00 63.24 C ATOM 583 O PHE A 38 11.026 12.072 -23.266 1.00 53.31 O ATOM 584 CB PHE A 38 9.896 14.625 -24.136 1.00 14.12 C ATOM 585 CG PHE A 38 9.258 15.474 -25.198 1.00 1.41 C ATOM 586 CD1 PHE A 38 9.871 16.638 -25.634 1.00 64.21 C ATOM 587 CD2 PHE A 38 8.046 15.109 -25.761 1.00 12.24 C ATOM 588 CE1 PHE A 38 9.286 17.421 -26.611 1.00 4.53 C ATOM 589 CE2 PHE A 38 7.456 15.889 -26.738 1.00 21.30 C ATOM 590 CZ PHE A 38 8.078 17.046 -27.164 1.00 71.12 C ATOM 0 H PHE A 38 10.748 12.686 -25.972 1.00 21.14 H new ATOM 0 HA PHE A 38 11.992 14.929 -24.497 1.00 44.43 H new ATOM 0 HB2 PHE A 38 9.245 13.778 -23.919 1.00 14.12 H new ATOM 0 HB3 PHE A 38 9.978 15.207 -23.218 1.00 14.12 H new ATOM 0 HD1 PHE A 38 10.816 16.936 -25.205 1.00 64.21 H new ATOM 0 HD2 PHE A 38 7.556 14.204 -25.433 1.00 12.24 H new ATOM 0 HE1 PHE A 38 9.774 18.326 -26.942 1.00 4.53 H new ATOM 0 HE2 PHE A 38 6.510 15.594 -27.167 1.00 21.30 H new ATOM 0 HZ PHE A 38 7.620 17.656 -27.928 1.00 71.12 H new ATOM 600 N GLU A 39 12.923 13.242 -22.957 1.00 11.53 N ATOM 601 CA GLU A 39 13.472 12.304 -21.985 1.00 1.31 C ATOM 602 C GLU A 39 13.070 12.694 -20.565 1.00 63.03 C ATOM 603 O GLU A 39 13.707 13.541 -19.938 1.00 60.41 O ATOM 604 CB GLU A 39 14.997 12.252 -22.099 1.00 21.11 C ATOM 605 CG GLU A 39 15.588 10.898 -21.744 1.00 32.23 C ATOM 606 CD GLU A 39 16.957 10.680 -22.357 1.00 62.54 C ATOM 607 OE1 GLU A 39 17.280 11.370 -23.346 1.00 42.44 O ATOM 608 OE2 GLU A 39 17.705 9.818 -21.850 1.00 2.45 O ATOM 0 H GLU A 39 13.523 14.042 -23.157 1.00 11.53 H new ATOM 0 HA GLU A 39 13.065 11.316 -22.201 1.00 1.31 H new ATOM 0 HB2 GLU A 39 15.286 12.509 -23.118 1.00 21.11 H new ATOM 0 HB3 GLU A 39 15.428 13.010 -21.445 1.00 21.11 H new ATOM 0 HG2 GLU A 39 15.661 10.811 -20.660 1.00 32.23 H new ATOM 0 HG3 GLU A 39 14.913 10.111 -22.082 1.00 32.23 H new ATOM 615 N VAL A 40 12.009 12.070 -20.065 1.00 14.13 N ATOM 616 CA VAL A 40 11.521 12.350 -18.719 1.00 41.25 C ATOM 617 C VAL A 40 11.995 11.290 -17.731 1.00 51.34 C ATOM 618 O VAL A 40 12.413 10.203 -18.127 1.00 33.44 O ATOM 619 CB VAL A 40 9.983 12.419 -18.683 1.00 52.31 C ATOM 620 CG1 VAL A 40 9.473 13.486 -19.640 1.00 62.13 C ATOM 621 CG2 VAL A 40 9.381 11.062 -19.015 1.00 0.13 C ATOM 0 H VAL A 40 11.470 11.367 -20.571 1.00 14.13 H new ATOM 0 HA VAL A 40 11.927 13.319 -18.430 1.00 41.25 H new ATOM 0 HB VAL A 40 9.673 12.692 -17.674 1.00 52.31 H new ATOM 0 HG11 VAL A 40 8.384 13.520 -19.601 1.00 62.13 H new ATOM 0 HG12 VAL A 40 9.877 14.456 -19.352 1.00 62.13 H new ATOM 0 HG13 VAL A 40 9.792 13.247 -20.655 1.00 62.13 H new ATOM 0 HG21 VAL A 40 8.293 11.129 -18.985 1.00 0.13 H new ATOM 0 HG22 VAL A 40 9.698 10.757 -20.012 1.00 0.13 H new ATOM 0 HG23 VAL A 40 9.719 10.326 -18.286 1.00 0.13 H new ATOM 631 N GLU A 41 11.926 11.616 -16.444 1.00 71.13 N ATOM 632 CA GLU A 41 12.349 10.691 -15.399 1.00 74.24 C ATOM 633 C GLU A 41 11.206 10.407 -14.429 1.00 55.01 C ATOM 634 O GLU A 41 10.579 11.328 -13.905 1.00 25.44 O ATOM 635 CB GLU A 41 13.548 11.259 -14.639 1.00 5.31 C ATOM 636 CG GLU A 41 13.926 10.453 -13.408 1.00 23.13 C ATOM 637 CD GLU A 41 15.420 10.455 -13.144 1.00 54.44 C ATOM 638 OE1 GLU A 41 16.087 11.441 -13.521 1.00 4.24 O ATOM 639 OE2 GLU A 41 15.920 9.471 -12.562 1.00 23.25 O ATOM 0 H GLU A 41 11.582 12.513 -16.100 1.00 71.13 H new ATOM 0 HA GLU A 41 12.640 9.754 -15.875 1.00 74.24 H new ATOM 0 HB2 GLU A 41 14.405 11.304 -15.311 1.00 5.31 H new ATOM 0 HB3 GLU A 41 13.325 12.283 -14.338 1.00 5.31 H new ATOM 0 HG2 GLU A 41 13.407 10.859 -12.540 1.00 23.13 H new ATOM 0 HG3 GLU A 41 13.584 9.425 -13.532 1.00 23.13 H new ATOM 646 N ALA A 42 10.939 9.126 -14.196 1.00 63.01 N ATOM 647 CA ALA A 42 9.873 8.720 -13.289 1.00 4.15 C ATOM 648 C ALA A 42 10.441 8.220 -11.964 1.00 55.51 C ATOM 649 O ALA A 42 11.207 7.258 -11.929 1.00 22.34 O ATOM 650 CB ALA A 42 9.011 7.646 -13.934 1.00 71.33 C ATOM 0 H ALA A 42 11.447 8.351 -14.623 1.00 63.01 H new ATOM 0 HA ALA A 42 9.253 9.592 -13.083 1.00 4.15 H new ATOM 0 HB1 ALA A 42 8.219 7.353 -13.245 1.00 71.33 H new ATOM 0 HB2 ALA A 42 8.568 8.036 -14.850 1.00 71.33 H new ATOM 0 HB3 ALA A 42 9.627 6.778 -14.170 1.00 71.33 H new ATOM 656 N LYS A 43 10.060 8.881 -10.876 1.00 53.10 N ATOM 657 CA LYS A 43 10.529 8.504 -9.548 1.00 44.50 C ATOM 658 C LYS A 43 9.368 8.054 -8.668 1.00 22.42 C ATOM 659 O LYS A 43 9.549 7.259 -7.745 1.00 13.34 O ATOM 660 CB LYS A 43 11.256 9.679 -8.890 1.00 3.25 C ATOM 661 CG LYS A 43 12.735 9.748 -9.231 1.00 53.21 C ATOM 662 CD LYS A 43 13.601 9.382 -8.037 1.00 55.03 C ATOM 663 CE LYS A 43 14.040 10.618 -7.267 1.00 70.04 C ATOM 664 NZ LYS A 43 13.710 10.515 -5.819 1.00 2.52 N ATOM 0 H LYS A 43 9.427 9.681 -10.888 1.00 53.10 H new ATOM 0 HA LYS A 43 11.222 7.670 -9.658 1.00 44.50 H new ATOM 0 HB2 LYS A 43 10.777 10.609 -9.197 1.00 3.25 H new ATOM 0 HB3 LYS A 43 11.144 9.605 -7.808 1.00 3.25 H new ATOM 0 HG2 LYS A 43 12.950 9.072 -10.058 1.00 53.21 H new ATOM 0 HG3 LYS A 43 12.985 10.754 -9.568 1.00 53.21 H new ATOM 0 HD2 LYS A 43 13.047 8.717 -7.374 1.00 55.03 H new ATOM 0 HD3 LYS A 43 14.479 8.833 -8.378 1.00 55.03 H new ATOM 0 HE2 LYS A 43 15.115 10.757 -7.386 1.00 70.04 H new ATOM 0 HE3 LYS A 43 13.556 11.499 -7.688 1.00 70.04 H new ATOM 0 HZ1 LYS A 43 14.025 11.377 -5.329 1.00 2.52 H new ATOM 0 HZ2 LYS A 43 12.682 10.408 -5.704 1.00 2.52 H new ATOM 0 HZ3 LYS A 43 14.192 9.689 -5.411 1.00 2.52 H new ATOM 678 N ASP A 44 8.177 8.564 -8.960 1.00 42.23 N ATOM 679 CA ASP A 44 6.986 8.212 -8.197 1.00 32.22 C ATOM 680 C ASP A 44 5.758 8.936 -8.741 1.00 20.43 C ATOM 681 O ASP A 44 5.816 9.568 -9.795 1.00 11.44 O ATOM 682 CB ASP A 44 7.182 8.554 -6.719 1.00 35.41 C ATOM 683 CG ASP A 44 6.917 7.369 -5.811 1.00 24.32 C ATOM 684 OD1 ASP A 44 7.546 6.310 -6.019 1.00 21.45 O ATOM 685 OD2 ASP A 44 6.083 7.501 -4.892 1.00 34.33 O ATOM 0 H ASP A 44 8.011 9.223 -9.720 1.00 42.23 H new ATOM 0 HA ASP A 44 6.826 7.138 -8.296 1.00 32.22 H new ATOM 0 HB2 ASP A 44 8.201 8.907 -6.563 1.00 35.41 H new ATOM 0 HB3 ASP A 44 6.516 9.373 -6.447 1.00 35.41 H new ATOM 690 N GLN A 45 4.649 8.836 -8.015 1.00 51.21 N ATOM 691 CA GLN A 45 3.407 9.480 -8.427 1.00 1.25 C ATOM 692 C GLN A 45 3.634 10.958 -8.726 1.00 13.42 C ATOM 693 O GLN A 45 2.955 11.542 -9.570 1.00 33.25 O ATOM 694 CB GLN A 45 2.343 9.325 -7.339 1.00 12.11 C ATOM 695 CG GLN A 45 2.773 9.865 -5.985 1.00 5.22 C ATOM 696 CD GLN A 45 2.329 8.982 -4.836 1.00 31.22 C ATOM 697 OE1 GLN A 45 1.618 9.427 -3.934 1.00 60.03 O ATOM 698 NE2 GLN A 45 2.746 7.721 -4.862 1.00 50.41 N ATOM 0 H GLN A 45 4.585 8.316 -7.140 1.00 51.21 H new ATOM 0 HA GLN A 45 3.059 8.993 -9.338 1.00 1.25 H new ATOM 0 HB2 GLN A 45 1.435 9.840 -7.654 1.00 12.11 H new ATOM 0 HB3 GLN A 45 2.091 8.269 -7.236 1.00 12.11 H new ATOM 0 HG2 GLN A 45 3.858 9.962 -5.965 1.00 5.22 H new ATOM 0 HG3 GLN A 45 2.361 10.865 -5.850 1.00 5.22 H new ATOM 0 HE21 GLN A 45 3.334 7.394 -5.629 1.00 50.41 H new ATOM 0 HE22 GLN A 45 2.478 7.080 -4.115 1.00 50.41 H new ATOM 707 N ASN A 46 4.593 11.558 -8.028 1.00 14.22 N ATOM 708 CA ASN A 46 4.908 12.969 -8.218 1.00 40.34 C ATOM 709 C ASN A 46 5.712 13.179 -9.498 1.00 53.11 C ATOM 710 O ASN A 46 6.939 13.279 -9.465 1.00 34.34 O ATOM 711 CB ASN A 46 5.691 13.505 -7.018 1.00 13.03 C ATOM 712 CG ASN A 46 6.171 14.928 -7.229 1.00 63.31 C ATOM 713 OD1 ASN A 46 7.358 15.222 -7.083 1.00 13.13 O ATOM 714 ND2 ASN A 46 5.249 15.818 -7.575 1.00 0.40 N ATOM 0 H ASN A 46 5.165 11.089 -7.326 1.00 14.22 H new ATOM 0 HA ASN A 46 3.969 13.516 -8.305 1.00 40.34 H new ATOM 0 HB2 ASN A 46 5.061 13.465 -6.129 1.00 13.03 H new ATOM 0 HB3 ASN A 46 6.549 12.859 -6.830 1.00 13.03 H new ATOM 0 HD21 ASN A 46 5.513 16.791 -7.731 1.00 0.40 H new ATOM 0 HD22 ASN A 46 4.277 15.529 -7.685 1.00 0.40 H new ATOM 721 N CYS A 47 5.012 13.246 -10.626 1.00 33.14 N ATOM 722 CA CYS A 47 5.658 13.444 -11.917 1.00 43.01 C ATOM 723 C CYS A 47 5.439 14.867 -12.422 1.00 41.15 C ATOM 724 O CYS A 47 4.332 15.400 -12.351 1.00 14.15 O ATOM 725 CB CYS A 47 5.122 12.440 -12.939 1.00 75.20 C ATOM 726 SG CYS A 47 5.897 10.794 -12.842 1.00 54.12 S ATOM 0 H CYS A 47 3.996 13.166 -10.671 1.00 33.14 H new ATOM 0 HA CYS A 47 6.728 13.284 -11.788 1.00 43.01 H new ATOM 0 HB2 CYS A 47 4.047 12.332 -12.797 1.00 75.20 H new ATOM 0 HB3 CYS A 47 5.273 12.842 -13.941 1.00 75.20 H new ATOM 731 N LYS A 48 6.503 15.477 -12.934 1.00 54.44 N ATOM 732 CA LYS A 48 6.428 16.838 -13.454 1.00 24.22 C ATOM 733 C LYS A 48 7.128 16.943 -14.805 1.00 51.22 C ATOM 734 O LYS A 48 8.235 16.435 -14.984 1.00 32.22 O ATOM 735 CB LYS A 48 7.059 17.819 -12.463 1.00 41.12 C ATOM 736 CG LYS A 48 8.571 17.705 -12.373 1.00 60.30 C ATOM 737 CD LYS A 48 9.054 17.811 -10.936 1.00 54.31 C ATOM 738 CE LYS A 48 10.562 17.640 -10.840 1.00 72.55 C ATOM 739 NZ LYS A 48 11.272 18.948 -10.876 1.00 24.31 N ATOM 0 H LYS A 48 7.427 15.051 -13.000 1.00 54.44 H new ATOM 0 HA LYS A 48 5.377 17.092 -13.589 1.00 24.22 H new ATOM 0 HB2 LYS A 48 6.796 18.836 -12.754 1.00 41.12 H new ATOM 0 HB3 LYS A 48 6.631 17.650 -11.475 1.00 41.12 H new ATOM 0 HG2 LYS A 48 8.891 16.753 -12.796 1.00 60.30 H new ATOM 0 HG3 LYS A 48 9.032 18.490 -12.972 1.00 60.30 H new ATOM 0 HD2 LYS A 48 8.770 18.780 -10.526 1.00 54.31 H new ATOM 0 HD3 LYS A 48 8.561 17.052 -10.329 1.00 54.31 H new ATOM 0 HE2 LYS A 48 10.810 17.117 -9.916 1.00 72.55 H new ATOM 0 HE3 LYS A 48 10.910 17.015 -11.663 1.00 72.55 H new ATOM 0 HZ1 LYS A 48 12.297 18.788 -10.808 1.00 24.31 H new ATOM 0 HZ2 LYS A 48 11.056 19.436 -11.769 1.00 24.31 H new ATOM 0 HZ3 LYS A 48 10.959 19.535 -10.076 1.00 24.31 H new ATOM 753 N VAL A 49 6.476 17.608 -15.754 1.00 73.40 N ATOM 754 CA VAL A 49 7.037 17.782 -17.089 1.00 35.15 C ATOM 755 C VAL A 49 8.452 18.344 -17.021 1.00 22.34 C ATOM 756 O VAL A 49 8.647 19.534 -16.773 1.00 1.02 O ATOM 757 CB VAL A 49 6.165 18.719 -17.946 1.00 32.33 C ATOM 758 CG1 VAL A 49 4.906 18.001 -18.410 1.00 3.44 C ATOM 759 CG2 VAL A 49 5.814 19.979 -17.169 1.00 24.22 C ATOM 0 H VAL A 49 5.559 18.035 -15.623 1.00 73.40 H new ATOM 0 HA VAL A 49 7.063 16.796 -17.553 1.00 35.15 H new ATOM 0 HB VAL A 49 6.735 19.011 -18.828 1.00 32.33 H new ATOM 0 HG11 VAL A 49 4.302 18.679 -19.014 1.00 3.44 H new ATOM 0 HG12 VAL A 49 5.182 17.131 -19.006 1.00 3.44 H new ATOM 0 HG13 VAL A 49 4.331 17.678 -17.542 1.00 3.44 H new ATOM 0 HG21 VAL A 49 5.198 20.629 -17.790 1.00 24.22 H new ATOM 0 HG22 VAL A 49 5.263 19.709 -16.268 1.00 24.22 H new ATOM 0 HG23 VAL A 49 6.729 20.502 -16.892 1.00 24.22 H new ATOM 769 N ILE A 50 9.437 17.480 -17.243 1.00 32.33 N ATOM 770 CA ILE A 50 10.835 17.890 -17.208 1.00 50.33 C ATOM 771 C ILE A 50 11.698 16.975 -18.070 1.00 22.33 C ATOM 772 O ILE A 50 11.389 15.795 -18.244 1.00 4.03 O ATOM 773 CB ILE A 50 11.386 17.893 -15.770 1.00 72.11 C ATOM 774 CG1 ILE A 50 12.769 18.546 -15.732 1.00 20.24 C ATOM 775 CG2 ILE A 50 11.448 16.474 -15.224 1.00 44.23 C ATOM 776 CD1 ILE A 50 13.091 19.202 -14.407 1.00 52.13 C ATOM 0 H ILE A 50 9.292 16.492 -17.449 1.00 32.33 H new ATOM 0 HA ILE A 50 10.876 18.904 -17.605 1.00 50.33 H new ATOM 0 HB ILE A 50 10.713 18.475 -15.140 1.00 72.11 H new ATOM 0 HG12 ILE A 50 13.525 17.791 -15.947 1.00 20.24 H new ATOM 0 HG13 ILE A 50 12.831 19.293 -16.523 1.00 20.24 H new ATOM 0 HG21 ILE A 50 11.839 16.492 -14.207 1.00 44.23 H new ATOM 0 HG22 ILE A 50 10.447 16.042 -15.220 1.00 44.23 H new ATOM 0 HG23 ILE A 50 12.102 15.870 -15.853 1.00 44.23 H new ATOM 0 HD11 ILE A 50 14.086 19.644 -14.452 1.00 52.13 H new ATOM 0 HD12 ILE A 50 12.357 19.981 -14.199 1.00 52.13 H new ATOM 0 HD13 ILE A 50 13.062 18.454 -13.614 1.00 52.13 H new ATOM 788 N LEU A 51 12.782 17.525 -18.605 1.00 62.34 N ATOM 789 CA LEU A 51 13.693 16.757 -19.448 1.00 11.12 C ATOM 790 C LEU A 51 15.064 16.629 -18.792 1.00 41.20 C ATOM 791 O LEU A 51 15.488 17.505 -18.037 1.00 30.11 O ATOM 792 CB LEU A 51 13.831 17.420 -20.820 1.00 31.14 C ATOM 793 CG LEU A 51 12.528 17.872 -21.480 1.00 43.44 C ATOM 794 CD1 LEU A 51 12.811 18.889 -22.575 1.00 54.44 C ATOM 795 CD2 LEU A 51 11.772 16.677 -22.042 1.00 50.41 C ATOM 0 H LEU A 51 13.052 18.499 -18.471 1.00 62.34 H new ATOM 0 HA LEU A 51 13.277 15.758 -19.575 1.00 11.12 H new ATOM 0 HB2 LEU A 51 14.484 18.287 -20.718 1.00 31.14 H new ATOM 0 HB3 LEU A 51 14.331 16.721 -21.490 1.00 31.14 H new ATOM 0 HG LEU A 51 11.904 18.347 -20.723 1.00 43.44 H new ATOM 0 HD11 LEU A 51 11.873 19.200 -23.034 1.00 54.44 H new ATOM 0 HD12 LEU A 51 13.310 19.757 -22.145 1.00 54.44 H new ATOM 0 HD13 LEU A 51 13.454 18.439 -23.332 1.00 54.44 H new ATOM 0 HD21 LEU A 51 10.847 17.018 -22.508 1.00 50.41 H new ATOM 0 HD22 LEU A 51 12.389 16.173 -22.786 1.00 50.41 H new ATOM 0 HD23 LEU A 51 11.537 15.983 -21.235 1.00 50.41 H new ATOM 807 N THR A 52 15.756 15.533 -19.087 1.00 35.42 N ATOM 808 CA THR A 52 17.079 15.290 -18.527 1.00 41.12 C ATOM 809 C THR A 52 18.165 15.923 -19.390 1.00 21.41 C ATOM 810 O THR A 52 19.355 15.717 -19.155 1.00 42.53 O ATOM 811 CB THR A 52 17.363 13.782 -18.388 1.00 52.53 C ATOM 812 OG1 THR A 52 18.610 13.579 -17.715 1.00 61.31 O ATOM 813 CG2 THR A 52 17.402 13.111 -19.753 1.00 14.22 C ATOM 0 H THR A 52 15.421 14.799 -19.711 1.00 35.42 H new ATOM 0 HA THR A 52 17.092 15.747 -17.537 1.00 41.12 H new ATOM 0 HB THR A 52 16.559 13.335 -17.804 1.00 52.53 H new ATOM 0 HG1 THR A 52 19.277 14.206 -18.065 1.00 61.31 H new ATOM 0 HG21 THR A 52 17.604 12.047 -19.630 1.00 14.22 H new ATOM 0 HG22 THR A 52 16.441 13.243 -20.251 1.00 14.22 H new ATOM 0 HG23 THR A 52 18.189 13.562 -20.358 1.00 14.22 H new ATOM 821 N ASN A 53 17.747 16.693 -20.389 1.00 10.00 N ATOM 822 CA ASN A 53 18.685 17.356 -21.287 1.00 43.12 C ATOM 823 C ASN A 53 18.899 18.809 -20.874 1.00 44.12 C ATOM 824 O ASN A 53 19.128 19.677 -21.715 1.00 55.43 O ATOM 825 CB ASN A 53 18.175 17.294 -22.728 1.00 72.32 C ATOM 826 CG ASN A 53 19.294 17.415 -23.744 1.00 3.31 C ATOM 827 OD1 ASN A 53 20.326 16.754 -23.629 1.00 3.00 O ATOM 828 ND2 ASN A 53 19.095 18.264 -24.745 1.00 54.25 N ATOM 0 H ASN A 53 16.765 16.873 -20.597 1.00 10.00 H new ATOM 0 HA ASN A 53 19.640 16.834 -21.224 1.00 43.12 H new ATOM 0 HB2 ASN A 53 17.647 16.353 -22.883 1.00 72.32 H new ATOM 0 HB3 ASN A 53 17.453 18.095 -22.890 1.00 72.32 H new ATOM 0 HD21 ASN A 53 19.813 18.389 -25.458 1.00 54.25 H new ATOM 0 HD22 ASN A 53 18.224 18.792 -24.801 1.00 54.25 H new ATOM 835 N GLY A 54 18.825 19.066 -19.572 1.00 33.34 N ATOM 836 CA GLY A 54 19.013 20.414 -19.069 1.00 40.12 C ATOM 837 C GLY A 54 17.981 21.384 -19.610 1.00 33.44 C ATOM 838 O GLY A 54 18.231 22.586 -19.695 1.00 3.04 O ATOM 0 H GLY A 54 18.638 18.364 -18.856 1.00 33.34 H new ATOM 0 HA2 GLY A 54 18.961 20.403 -17.980 1.00 40.12 H new ATOM 0 HA3 GLY A 54 20.010 20.763 -19.337 1.00 40.12 H new ATOM 842 N LYS A 55 16.816 20.861 -19.978 1.00 20.32 N ATOM 843 CA LYS A 55 15.741 21.687 -20.514 1.00 11.24 C ATOM 844 C LYS A 55 14.397 21.291 -19.910 1.00 5.24 C ATOM 845 O LYS A 55 14.235 20.177 -19.414 1.00 32.41 O ATOM 846 CB LYS A 55 15.684 21.561 -22.038 1.00 30.03 C ATOM 847 CG LYS A 55 16.496 22.618 -22.766 1.00 71.23 C ATOM 848 CD LYS A 55 17.872 22.098 -23.149 1.00 54.40 C ATOM 849 CE LYS A 55 18.582 23.049 -24.100 1.00 53.52 C ATOM 850 NZ LYS A 55 19.389 22.318 -25.116 1.00 12.22 N ATOM 0 H LYS A 55 16.592 19.868 -19.915 1.00 20.32 H new ATOM 0 HA LYS A 55 15.947 22.724 -20.249 1.00 11.24 H new ATOM 0 HB2 LYS A 55 16.046 20.574 -22.326 1.00 30.03 H new ATOM 0 HB3 LYS A 55 14.645 21.626 -22.361 1.00 30.03 H new ATOM 0 HG2 LYS A 55 15.963 22.934 -23.663 1.00 71.23 H new ATOM 0 HG3 LYS A 55 16.602 23.498 -22.131 1.00 71.23 H new ATOM 0 HD2 LYS A 55 18.474 21.963 -22.251 1.00 54.40 H new ATOM 0 HD3 LYS A 55 17.775 21.119 -23.617 1.00 54.40 H new ATOM 0 HE2 LYS A 55 17.846 23.676 -24.603 1.00 53.52 H new ATOM 0 HE3 LYS A 55 19.231 23.714 -23.531 1.00 53.52 H new ATOM 0 HZ1 LYS A 55 19.857 23.001 -25.745 1.00 12.22 H new ATOM 0 HZ2 LYS A 55 20.108 21.739 -24.637 1.00 12.22 H new ATOM 0 HZ3 LYS A 55 18.766 21.702 -25.677 1.00 12.22 H new ATOM 864 N GLN A 56 13.439 22.210 -19.956 1.00 53.43 N ATOM 865 CA GLN A 56 12.109 21.955 -19.414 1.00 4.41 C ATOM 866 C GLN A 56 11.058 21.976 -20.518 1.00 53.52 C ATOM 867 O GLN A 56 11.169 22.736 -21.480 1.00 71.11 O ATOM 868 CB GLN A 56 11.764 22.993 -18.345 1.00 1.25 C ATOM 869 CG GLN A 56 11.780 24.424 -18.858 1.00 30.03 C ATOM 870 CD GLN A 56 11.471 25.437 -17.773 1.00 23.44 C ATOM 871 OE1 GLN A 56 12.361 26.137 -17.289 1.00 65.32 O ATOM 872 NE2 GLN A 56 10.204 25.520 -17.383 1.00 44.04 N ATOM 0 H GLN A 56 13.558 23.138 -20.363 1.00 53.43 H new ATOM 0 HA GLN A 56 12.113 20.964 -18.960 1.00 4.41 H new ATOM 0 HB2 GLN A 56 10.776 22.772 -17.941 1.00 1.25 H new ATOM 0 HB3 GLN A 56 12.472 22.903 -17.521 1.00 1.25 H new ATOM 0 HG2 GLN A 56 12.759 24.642 -19.285 1.00 30.03 H new ATOM 0 HG3 GLN A 56 11.052 24.526 -19.663 1.00 30.03 H new ATOM 0 HE21 GLN A 56 9.498 24.921 -17.811 1.00 44.04 H new ATOM 0 HE22 GLN A 56 9.937 26.183 -16.655 1.00 44.04 H new ATOM 881 N ALA A 57 10.037 21.137 -20.373 1.00 4.31 N ATOM 882 CA ALA A 57 8.965 21.061 -21.357 1.00 50.01 C ATOM 883 C ALA A 57 8.390 22.443 -21.651 1.00 31.53 C ATOM 884 O ALA A 57 8.549 23.385 -20.875 1.00 0.30 O ATOM 885 CB ALA A 57 7.869 20.123 -20.872 1.00 43.32 C ATOM 0 H ALA A 57 9.930 20.501 -19.583 1.00 4.31 H new ATOM 0 HA ALA A 57 9.383 20.666 -22.283 1.00 50.01 H new ATOM 0 HB1 ALA A 57 7.075 20.076 -21.617 1.00 43.32 H new ATOM 0 HB2 ALA A 57 8.284 19.127 -20.720 1.00 43.32 H new ATOM 0 HB3 ALA A 57 7.463 20.494 -19.931 1.00 43.32 H new ATOM 891 N PRO A 58 7.706 22.568 -22.797 1.00 54.14 N ATOM 892 CA PRO A 58 7.093 23.831 -23.220 1.00 2.34 C ATOM 893 C PRO A 58 5.900 24.216 -22.351 1.00 61.23 C ATOM 894 O PRO A 58 5.645 23.594 -21.320 1.00 10.02 O ATOM 895 CB PRO A 58 6.641 23.544 -24.653 1.00 53.35 C ATOM 896 CG PRO A 58 6.450 22.068 -24.702 1.00 73.30 C ATOM 897 CD PRO A 58 7.476 21.486 -23.770 1.00 5.31 C ATOM 0 HA PRO A 58 7.786 24.668 -23.137 1.00 2.34 H new ATOM 0 HB2 PRO A 58 5.716 24.071 -24.889 1.00 53.35 H new ATOM 0 HB3 PRO A 58 7.388 23.871 -25.377 1.00 53.35 H new ATOM 0 HG2 PRO A 58 5.441 21.795 -24.392 1.00 73.30 H new ATOM 0 HG3 PRO A 58 6.585 21.691 -25.716 1.00 73.30 H new ATOM 0 HD2 PRO A 58 7.111 20.581 -23.285 1.00 5.31 H new ATOM 0 HD3 PRO A 58 8.392 21.218 -24.297 1.00 5.31 H new ATOM 905 N ASP A 59 5.173 25.243 -22.775 1.00 54.14 N ATOM 906 CA ASP A 59 4.005 25.710 -22.037 1.00 32.40 C ATOM 907 C ASP A 59 2.773 24.880 -22.388 1.00 2.52 C ATOM 908 O ASP A 59 1.756 24.939 -21.696 1.00 64.44 O ATOM 909 CB ASP A 59 3.743 27.187 -22.335 1.00 75.54 C ATOM 910 CG ASP A 59 4.720 28.103 -21.626 1.00 63.14 C ATOM 911 OD1 ASP A 59 5.157 27.755 -20.509 1.00 60.32 O ATOM 912 OD2 ASP A 59 5.050 29.168 -22.189 1.00 75.21 O ATOM 0 H ASP A 59 5.372 25.769 -23.626 1.00 54.14 H new ATOM 0 HA ASP A 59 4.208 25.594 -20.972 1.00 32.40 H new ATOM 0 HB2 ASP A 59 3.807 27.355 -23.410 1.00 75.54 H new ATOM 0 HB3 ASP A 59 2.727 27.441 -22.033 1.00 75.54 H new ATOM 917 N TRP A 60 2.872 24.111 -23.466 1.00 0.32 N ATOM 918 CA TRP A 60 1.765 23.271 -23.909 1.00 42.11 C ATOM 919 C TRP A 60 2.021 21.808 -23.566 1.00 21.24 C ATOM 920 O TRP A 60 1.448 20.906 -24.179 1.00 40.40 O ATOM 921 CB TRP A 60 1.553 23.425 -25.416 1.00 62.51 C ATOM 922 CG TRP A 60 2.815 23.277 -26.211 1.00 50.34 C ATOM 923 CD1 TRP A 60 3.714 24.261 -26.512 1.00 75.23 C ATOM 924 CD2 TRP A 60 3.316 22.077 -26.809 1.00 24.44 C ATOM 925 NE1 TRP A 60 4.743 23.744 -27.261 1.00 24.33 N ATOM 926 CE2 TRP A 60 4.524 22.406 -27.455 1.00 72.33 C ATOM 927 CE3 TRP A 60 2.864 20.755 -26.858 1.00 43.32 C ATOM 928 CZ2 TRP A 60 5.281 21.461 -28.143 1.00 1.11 C ATOM 929 CZ3 TRP A 60 3.617 19.819 -27.541 1.00 51.03 C ATOM 930 CH2 TRP A 60 4.815 20.175 -28.175 1.00 53.05 C ATOM 0 H TRP A 60 3.707 24.052 -24.049 1.00 0.32 H new ATOM 0 HA TRP A 60 0.864 23.595 -23.387 1.00 42.11 H new ATOM 0 HB2 TRP A 60 0.831 22.681 -25.752 1.00 62.51 H new ATOM 0 HB3 TRP A 60 1.118 24.404 -25.616 1.00 62.51 H new ATOM 0 HD1 TRP A 60 3.628 25.293 -26.206 1.00 75.23 H new ATOM 0 HE1 TRP A 60 5.541 24.271 -27.615 1.00 24.33 H new ATOM 0 HE3 TRP A 60 1.943 20.470 -26.371 1.00 43.32 H new ATOM 0 HZ2 TRP A 60 6.203 21.734 -28.634 1.00 1.11 H new ATOM 0 HZ3 TRP A 60 3.276 18.795 -27.587 1.00 51.03 H new ATOM 0 HH2 TRP A 60 5.381 19.419 -28.699 1.00 53.05 H new ATOM 941 N LEU A 61 2.884 21.578 -22.582 1.00 61.33 N ATOM 942 CA LEU A 61 3.216 20.222 -22.157 1.00 14.22 C ATOM 943 C LEU A 61 2.751 19.972 -20.726 1.00 22.23 C ATOM 944 O LEU A 61 2.863 20.844 -19.865 1.00 24.23 O ATOM 945 CB LEU A 61 4.723 19.987 -22.264 1.00 42.14 C ATOM 946 CG LEU A 61 5.162 18.862 -23.203 1.00 11.23 C ATOM 947 CD1 LEU A 61 4.427 17.573 -22.870 1.00 70.15 C ATOM 948 CD2 LEU A 61 4.924 19.255 -24.654 1.00 24.04 C ATOM 0 H LEU A 61 3.366 22.312 -22.064 1.00 61.33 H new ATOM 0 HA LEU A 61 2.699 19.524 -22.815 1.00 14.22 H new ATOM 0 HB2 LEU A 61 5.192 20.913 -22.595 1.00 42.14 H new ATOM 0 HB3 LEU A 61 5.109 19.773 -21.267 1.00 42.14 H new ATOM 0 HG LEU A 61 6.230 18.694 -23.064 1.00 11.23 H new ATOM 0 HD11 LEU A 61 4.752 16.784 -23.548 1.00 70.15 H new ATOM 0 HD12 LEU A 61 4.648 17.283 -21.843 1.00 70.15 H new ATOM 0 HD13 LEU A 61 3.354 17.727 -22.980 1.00 70.15 H new ATOM 0 HD21 LEU A 61 5.242 18.443 -25.308 1.00 24.04 H new ATOM 0 HD22 LEU A 61 3.863 19.451 -24.809 1.00 24.04 H new ATOM 0 HD23 LEU A 61 5.496 20.153 -24.886 1.00 24.04 H new ATOM 960 N ALA A 62 2.231 18.774 -20.479 1.00 23.22 N ATOM 961 CA ALA A 62 1.754 18.407 -19.151 1.00 41.03 C ATOM 962 C ALA A 62 1.924 16.913 -18.900 1.00 65.42 C ATOM 963 O ALA A 62 2.289 16.160 -19.803 1.00 25.35 O ATOM 964 CB ALA A 62 0.296 18.809 -18.985 1.00 2.33 C ATOM 0 H ALA A 62 2.129 18.041 -21.181 1.00 23.22 H new ATOM 0 HA ALA A 62 2.354 18.943 -18.415 1.00 41.03 H new ATOM 0 HB1 ALA A 62 -0.047 18.529 -17.989 1.00 2.33 H new ATOM 0 HB2 ALA A 62 0.199 19.887 -19.113 1.00 2.33 H new ATOM 0 HB3 ALA A 62 -0.310 18.299 -19.734 1.00 2.33 H new ATOM 970 N ALA A 63 1.659 16.490 -17.668 1.00 55.25 N ATOM 971 CA ALA A 63 1.781 15.085 -17.300 1.00 3.45 C ATOM 972 C ALA A 63 0.935 14.764 -16.073 1.00 35.12 C ATOM 973 O ALA A 63 1.178 15.286 -14.986 1.00 0.43 O ATOM 974 CB ALA A 63 3.239 14.732 -17.044 1.00 41.33 C ATOM 0 H ALA A 63 1.358 17.100 -16.908 1.00 55.25 H new ATOM 0 HA ALA A 63 1.413 14.484 -18.131 1.00 3.45 H new ATOM 0 HB1 ALA A 63 3.316 13.680 -16.770 1.00 41.33 H new ATOM 0 HB2 ALA A 63 3.822 14.915 -17.947 1.00 41.33 H new ATOM 0 HB3 ALA A 63 3.625 15.348 -16.232 1.00 41.33 H new ATOM 980 N GLU A 64 -0.061 13.902 -16.256 1.00 22.23 N ATOM 981 CA GLU A 64 -0.944 13.513 -15.163 1.00 32.13 C ATOM 982 C GLU A 64 -0.521 12.171 -14.572 1.00 42.01 C ATOM 983 O GLU A 64 0.196 11.388 -15.196 1.00 4.33 O ATOM 984 CB GLU A 64 -2.392 13.433 -15.651 1.00 50.43 C ATOM 985 CG GLU A 64 -3.149 14.745 -15.528 1.00 41.10 C ATOM 986 CD GLU A 64 -2.514 15.863 -16.333 1.00 31.24 C ATOM 987 OE1 GLU A 64 -2.107 15.606 -17.485 1.00 25.31 O ATOM 988 OE2 GLU A 64 -2.425 16.994 -15.811 1.00 23.53 O ATOM 0 H GLU A 64 -0.276 13.460 -17.150 1.00 22.23 H new ATOM 0 HA GLU A 64 -0.871 14.273 -14.385 1.00 32.13 H new ATOM 0 HB2 GLU A 64 -2.398 13.116 -16.694 1.00 50.43 H new ATOM 0 HB3 GLU A 64 -2.917 12.666 -15.082 1.00 50.43 H new ATOM 0 HG2 GLU A 64 -4.176 14.600 -15.862 1.00 41.10 H new ATOM 0 HG3 GLU A 64 -3.193 15.038 -14.479 1.00 41.10 H new