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 X(o=-0.97,f=-0.97) USER MOD Set 1.2: A 46 ASN : amide:sc= -0.97 X(o=-0.97,f=-1.1) USER MOD Single : A 8 TYR OH : rot 180:sc= -0.512 USER MOD Single : A 9 TYR OH : rot 180:sc=-0.00746 USER MOD Single : A 12 HIS : no HD1:sc= -0.816 X(o=-0.82,f=-0.43) 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= -0.203 USER MOD Single : A 28 THR OG1 : rot 41:sc= 0.0424 USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 HIS : no HD1:sc= -0.244 K(o=-0.24,f=-0.99) 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 -29:sc= -0.0139 USER MOD Single : A 53 ASN : amide:sc= -1.55 K(o=-1.6,f=-7.9!) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 GLN : amide:sc= -0.21 K(o=-0.21,f=-1.2!) USER MOD ----------------------------------------------------------------- ATOM 59 N PHE A 5 1.478 4.965 -11.243 1.00 13.42 N ATOM 60 CA PHE A 5 1.968 5.098 -12.610 1.00 34.31 C ATOM 61 C PHE A 5 1.806 6.531 -13.109 1.00 65.41 C ATOM 62 O PHE A 5 1.070 7.325 -12.524 1.00 11.12 O ATOM 63 CB PHE A 5 1.222 4.136 -13.537 1.00 35.22 C ATOM 64 CG PHE A 5 1.832 2.764 -13.594 1.00 54.53 C ATOM 65 CD1 PHE A 5 1.503 1.805 -12.650 1.00 2.52 C ATOM 66 CD2 PHE A 5 2.734 2.435 -14.593 1.00 20.43 C ATOM 67 CE1 PHE A 5 2.063 0.542 -12.700 1.00 15.51 C ATOM 68 CE2 PHE A 5 3.296 1.173 -14.648 1.00 42.32 C ATOM 69 CZ PHE A 5 2.961 0.226 -13.700 1.00 40.40 C ATOM 0 HA PHE A 5 3.029 4.848 -12.615 1.00 34.31 H new ATOM 0 HB2 PHE A 5 0.188 4.051 -13.203 1.00 35.22 H new ATOM 0 HB3 PHE A 5 1.199 4.557 -14.542 1.00 35.22 H new ATOM 0 HD1 PHE A 5 0.801 2.047 -11.866 1.00 2.52 H new ATOM 0 HD2 PHE A 5 3.001 3.172 -15.336 1.00 20.43 H new ATOM 0 HE1 PHE A 5 1.798 -0.197 -11.958 1.00 15.51 H new ATOM 0 HE2 PHE A 5 3.997 0.928 -15.432 1.00 42.32 H new ATOM 0 HZ PHE A 5 3.401 -0.760 -13.741 1.00 40.40 H new ATOM 79 N CYS A 6 2.501 6.854 -14.195 1.00 1.13 N ATOM 80 CA CYS A 6 2.438 8.191 -14.774 1.00 35.52 C ATOM 81 C CYS A 6 2.042 8.127 -16.246 1.00 42.03 C ATOM 82 O CYS A 6 2.153 7.081 -16.885 1.00 75.35 O ATOM 83 CB CYS A 6 3.786 8.898 -14.626 1.00 62.35 C ATOM 84 SG CYS A 6 4.281 9.202 -12.900 1.00 44.41 S ATOM 0 H CYS A 6 3.114 6.208 -14.692 1.00 1.13 H new ATOM 0 HA CYS A 6 1.678 8.758 -14.236 1.00 35.52 H new ATOM 0 HB2 CYS A 6 4.554 8.297 -15.113 1.00 62.35 H new ATOM 0 HB3 CYS A 6 3.744 9.851 -15.154 1.00 62.35 H new ATOM 89 N VAL A 7 1.581 9.254 -16.779 1.00 2.43 N ATOM 90 CA VAL A 7 1.171 9.328 -18.176 1.00 13.22 C ATOM 91 C VAL A 7 1.468 10.703 -18.764 1.00 73.00 C ATOM 92 O VAL A 7 1.515 11.701 -18.044 1.00 73.22 O ATOM 93 CB VAL A 7 -0.331 9.027 -18.336 1.00 53.01 C ATOM 94 CG1 VAL A 7 -0.607 7.549 -18.108 1.00 61.41 C ATOM 95 CG2 VAL A 7 -1.151 9.884 -17.383 1.00 23.32 C ATOM 0 H VAL A 7 1.482 10.129 -16.264 1.00 2.43 H new ATOM 0 HA VAL A 7 1.745 8.574 -18.715 1.00 13.22 H new ATOM 0 HB VAL A 7 -0.626 9.274 -19.356 1.00 53.01 H new ATOM 0 HG11 VAL A 7 -1.673 7.356 -18.225 1.00 61.41 H new ATOM 0 HG12 VAL A 7 -0.049 6.958 -18.835 1.00 61.41 H new ATOM 0 HG13 VAL A 7 -0.297 7.272 -17.100 1.00 61.41 H new ATOM 0 HG21 VAL A 7 -2.210 9.658 -17.510 1.00 23.32 H new ATOM 0 HG22 VAL A 7 -0.855 9.671 -16.356 1.00 23.32 H new ATOM 0 HG23 VAL A 7 -0.976 10.938 -17.600 1.00 23.32 H new ATOM 105 N TYR A 8 1.667 10.748 -20.076 1.00 42.15 N ATOM 106 CA TYR A 8 1.962 12.001 -20.762 1.00 72.42 C ATOM 107 C TYR A 8 0.849 12.361 -21.741 1.00 74.54 C ATOM 108 O TYR A 8 0.178 11.484 -22.286 1.00 35.51 O ATOM 109 CB TYR A 8 3.296 11.899 -21.504 1.00 74.20 C ATOM 110 CG TYR A 8 4.239 13.044 -21.213 1.00 62.13 C ATOM 111 CD1 TYR A 8 4.558 13.392 -19.906 1.00 52.34 C ATOM 112 CD2 TYR A 8 4.811 13.778 -22.245 1.00 1.02 C ATOM 113 CE1 TYR A 8 5.419 14.438 -19.636 1.00 11.33 C ATOM 114 CE2 TYR A 8 5.674 14.824 -21.984 1.00 3.44 C ATOM 115 CZ TYR A 8 5.975 15.151 -20.678 1.00 31.14 C ATOM 116 OH TYR A 8 6.833 16.193 -20.413 1.00 41.52 O ATOM 0 H TYR A 8 1.630 9.932 -20.686 1.00 42.15 H new ATOM 0 HA TYR A 8 2.030 12.789 -20.012 1.00 72.42 H new ATOM 0 HB2 TYR A 8 3.782 10.961 -21.234 1.00 74.20 H new ATOM 0 HB3 TYR A 8 3.104 11.861 -22.576 1.00 74.20 H new ATOM 0 HD1 TYR A 8 4.126 12.835 -19.088 1.00 52.34 H new ATOM 0 HD2 TYR A 8 4.577 13.526 -23.269 1.00 1.02 H new ATOM 0 HE1 TYR A 8 5.656 14.696 -18.614 1.00 11.33 H new ATOM 0 HE2 TYR A 8 6.111 15.383 -22.798 1.00 3.44 H new ATOM 0 HH TYR A 8 7.137 16.589 -21.256 1.00 41.52 H new ATOM 126 N TYR A 9 0.659 13.657 -21.961 1.00 21.13 N ATOM 127 CA TYR A 9 -0.373 14.135 -22.873 1.00 33.24 C ATOM 128 C TYR A 9 0.162 15.251 -23.764 1.00 52.23 C ATOM 129 O TYR A 9 1.287 15.718 -23.586 1.00 11.11 O ATOM 130 CB TYR A 9 -1.587 14.633 -22.086 1.00 72.43 C ATOM 131 CG TYR A 9 -2.387 13.524 -21.441 1.00 73.54 C ATOM 132 CD1 TYR A 9 -3.224 12.713 -22.198 1.00 64.45 C ATOM 133 CD2 TYR A 9 -2.306 13.286 -20.075 1.00 21.02 C ATOM 134 CE1 TYR A 9 -3.957 11.699 -21.613 1.00 60.22 C ATOM 135 CE2 TYR A 9 -3.034 12.273 -19.481 1.00 55.32 C ATOM 136 CZ TYR A 9 -3.859 11.483 -20.254 1.00 61.15 C ATOM 137 OH TYR A 9 -4.587 10.473 -19.668 1.00 24.01 O ATOM 0 H TYR A 9 1.207 14.396 -21.520 1.00 21.13 H new ATOM 0 HA TYR A 9 -0.676 13.302 -23.508 1.00 33.24 H new ATOM 0 HB2 TYR A 9 -1.250 15.323 -21.313 1.00 72.43 H new ATOM 0 HB3 TYR A 9 -2.237 15.197 -22.755 1.00 72.43 H new ATOM 0 HD1 TYR A 9 -3.303 12.879 -23.262 1.00 64.45 H new ATOM 0 HD2 TYR A 9 -1.662 13.904 -19.466 1.00 21.02 H new ATOM 0 HE1 TYR A 9 -4.603 11.079 -22.216 1.00 60.22 H new ATOM 0 HE2 TYR A 9 -2.957 12.101 -18.418 1.00 55.32 H new ATOM 0 HH TYR A 9 -4.404 10.454 -18.705 1.00 24.01 H new ATOM 147 N ASP A 10 -0.653 15.674 -24.724 1.00 52.42 N ATOM 148 CA ASP A 10 -0.264 16.737 -25.644 1.00 13.21 C ATOM 149 C ASP A 10 -1.265 17.888 -25.598 1.00 45.24 C ATOM 150 O ASP A 10 -2.438 17.692 -25.286 1.00 52.11 O ATOM 151 CB ASP A 10 -0.158 16.194 -27.070 1.00 30.45 C ATOM 152 CG ASP A 10 1.222 16.394 -27.664 1.00 62.30 C ATOM 153 OD1 ASP A 10 2.217 16.151 -26.949 1.00 64.44 O ATOM 154 OD2 ASP A 10 1.307 16.793 -28.844 1.00 63.51 O ATOM 0 H ASP A 10 -1.587 15.297 -24.886 1.00 52.42 H new ATOM 0 HA ASP A 10 0.711 17.113 -25.334 1.00 13.21 H new ATOM 0 HB2 ASP A 10 -0.400 15.131 -27.070 1.00 30.45 H new ATOM 0 HB3 ASP A 10 -0.897 16.689 -27.700 1.00 30.45 H new ATOM 159 N GLY A 11 -0.791 19.090 -25.911 1.00 45.54 N ATOM 160 CA GLY A 11 -1.656 20.255 -25.899 1.00 1.32 C ATOM 161 C GLY A 11 -2.919 20.048 -26.710 1.00 35.40 C ATOM 162 O GLY A 11 -2.893 20.103 -27.940 1.00 25.41 O ATOM 0 H GLY A 11 0.177 19.278 -26.173 1.00 45.54 H new ATOM 0 HA2 GLY A 11 -1.924 20.494 -24.870 1.00 1.32 H new ATOM 0 HA3 GLY A 11 -1.111 21.112 -26.294 1.00 1.32 H new ATOM 166 N HIS A 12 -4.030 19.807 -26.021 1.00 34.42 N ATOM 167 CA HIS A 12 -5.310 19.589 -26.686 1.00 32.54 C ATOM 168 C HIS A 12 -6.448 19.538 -25.670 1.00 51.55 C ATOM 169 O HIS A 12 -6.378 18.811 -24.679 1.00 72.21 O ATOM 170 CB HIS A 12 -5.275 18.291 -27.494 1.00 3.04 C ATOM 171 CG HIS A 12 -6.209 18.288 -28.664 1.00 14.31 C ATOM 172 ND1 HIS A 12 -6.217 17.294 -29.619 1.00 23.20 N ATOM 173 CD2 HIS A 12 -7.173 19.166 -29.029 1.00 42.04 C ATOM 174 CE1 HIS A 12 -7.143 17.561 -30.522 1.00 61.33 C ATOM 175 NE2 HIS A 12 -7.738 18.691 -30.187 1.00 40.34 N ATOM 0 H HIS A 12 -4.070 19.758 -25.003 1.00 34.42 H new ATOM 0 HA HIS A 12 -5.487 20.425 -27.363 1.00 32.54 H new ATOM 0 HB2 HIS A 12 -4.259 18.122 -27.850 1.00 3.04 H new ATOM 0 HB3 HIS A 12 -5.525 17.457 -26.838 1.00 3.04 H new ATOM 0 HD2 HIS A 12 -7.447 20.071 -28.507 1.00 42.04 H new ATOM 0 HE1 HIS A 12 -7.374 16.958 -31.387 1.00 61.33 H new ATOM 0 HE2 HIS A 12 -8.495 19.139 -30.704 1.00 40.34 H new ATOM 183 N LEU A 13 -7.495 20.317 -25.923 1.00 63.45 N ATOM 184 CA LEU A 13 -8.648 20.362 -25.031 1.00 60.33 C ATOM 185 C LEU A 13 -9.155 18.956 -24.725 1.00 4.04 C ATOM 186 O LEU A 13 -8.865 17.996 -25.439 1.00 30.33 O ATOM 187 CB LEU A 13 -9.768 21.195 -25.656 1.00 14.01 C ATOM 188 CG LEU A 13 -9.935 22.613 -25.109 1.00 44.43 C ATOM 189 CD1 LEU A 13 -8.618 23.371 -25.183 1.00 52.40 C ATOM 190 CD2 LEU A 13 -11.023 23.355 -25.872 1.00 64.13 C ATOM 0 H LEU A 13 -7.569 20.926 -26.738 1.00 63.45 H new ATOM 0 HA LEU A 13 -8.335 20.827 -24.096 1.00 60.33 H new ATOM 0 HB2 LEU A 13 -9.590 21.260 -26.729 1.00 14.01 H new ATOM 0 HB3 LEU A 13 -10.709 20.662 -25.521 1.00 14.01 H new ATOM 0 HG LEU A 13 -10.235 22.546 -24.063 1.00 44.43 H new ATOM 0 HD11 LEU A 13 -8.755 24.378 -24.790 1.00 52.40 H new ATOM 0 HD12 LEU A 13 -7.865 22.850 -24.592 1.00 52.40 H new ATOM 0 HD13 LEU A 13 -8.289 23.428 -26.221 1.00 52.40 H new ATOM 0 HD21 LEU A 13 -11.128 24.362 -25.469 1.00 64.13 H new ATOM 0 HD22 LEU A 13 -10.753 23.412 -26.927 1.00 64.13 H new ATOM 0 HD23 LEU A 13 -11.968 22.822 -25.768 1.00 64.13 H new ATOM 202 N PRO A 14 -9.931 18.831 -23.638 1.00 73.53 N ATOM 203 CA PRO A 14 -10.497 17.547 -23.214 1.00 32.41 C ATOM 204 C PRO A 14 -11.579 17.047 -24.165 1.00 62.15 C ATOM 205 O PRO A 14 -12.046 15.915 -24.049 1.00 34.41 O ATOM 206 CB PRO A 14 -11.096 17.860 -21.840 1.00 73.35 C ATOM 207 CG PRO A 14 -11.386 19.321 -21.878 1.00 25.35 C ATOM 208 CD PRO A 14 -10.317 19.933 -22.741 1.00 73.51 C ATOM 0 HA PRO A 14 -9.746 16.757 -23.198 1.00 32.41 H new ATOM 0 HB2 PRO A 14 -12.002 17.281 -21.662 1.00 73.35 H new ATOM 0 HB3 PRO A 14 -10.399 17.615 -21.039 1.00 73.35 H new ATOM 0 HG2 PRO A 14 -12.377 19.512 -22.290 1.00 25.35 H new ATOM 0 HG3 PRO A 14 -11.370 19.748 -20.875 1.00 25.35 H new ATOM 0 HD2 PRO A 14 -10.692 20.792 -23.298 1.00 73.51 H new ATOM 0 HD3 PRO A 14 -9.472 20.283 -22.147 1.00 73.51 H new ATOM 216 N ALA A 15 -11.972 17.899 -25.107 1.00 63.41 N ATOM 217 CA ALA A 15 -12.996 17.542 -26.080 1.00 75.03 C ATOM 218 C ALA A 15 -12.466 16.531 -27.091 1.00 45.43 C ATOM 219 O ALA A 15 -13.180 15.618 -27.506 1.00 42.15 O ATOM 220 CB ALA A 15 -13.504 18.787 -26.792 1.00 51.05 C ATOM 0 H ALA A 15 -11.596 18.841 -25.216 1.00 63.41 H new ATOM 0 HA ALA A 15 -13.825 17.079 -25.544 1.00 75.03 H new ATOM 0 HB1 ALA A 15 -14.269 18.506 -27.516 1.00 51.05 H new ATOM 0 HB2 ALA A 15 -13.931 19.475 -26.062 1.00 51.05 H new ATOM 0 HB3 ALA A 15 -12.677 19.274 -27.309 1.00 51.05 H new ATOM 226 N THR A 16 -11.207 16.701 -27.485 1.00 71.44 N ATOM 227 CA THR A 16 -10.581 15.805 -28.449 1.00 70.43 C ATOM 228 C THR A 16 -9.149 15.475 -28.044 1.00 31.42 C ATOM 229 O THR A 16 -8.306 15.181 -28.892 1.00 2.45 O ATOM 230 CB THR A 16 -10.574 16.416 -29.863 1.00 12.30 C ATOM 231 OG1 THR A 16 -11.405 17.582 -29.896 1.00 75.24 O ATOM 232 CG2 THR A 16 -11.064 15.408 -30.891 1.00 50.13 C ATOM 0 H THR A 16 -10.602 17.451 -27.151 1.00 71.44 H new ATOM 0 HA THR A 16 -11.173 14.890 -28.460 1.00 70.43 H new ATOM 0 HB THR A 16 -9.549 16.693 -30.110 1.00 12.30 H new ATOM 0 HG1 THR A 16 -11.394 17.966 -30.798 1.00 75.24 H new ATOM 0 HG21 THR A 16 -11.050 15.863 -31.882 1.00 50.13 H new ATOM 0 HG22 THR A 16 -10.412 14.534 -30.883 1.00 50.13 H new ATOM 0 HG23 THR A 16 -12.081 15.104 -30.646 1.00 50.13 H new ATOM 240 N ARG A 17 -8.881 15.524 -26.743 1.00 72.50 N ATOM 241 CA ARG A 17 -7.550 15.230 -26.226 1.00 31.04 C ATOM 242 C ARG A 17 -7.045 13.890 -26.753 1.00 41.44 C ATOM 243 O ARG A 17 -7.823 13.068 -27.236 1.00 33.55 O ATOM 244 CB ARG A 17 -7.566 15.214 -24.696 1.00 14.20 C ATOM 245 CG ARG A 17 -6.348 15.870 -24.067 1.00 40.01 C ATOM 246 CD ARG A 17 -6.714 16.627 -22.800 1.00 55.23 C ATOM 247 NE ARG A 17 -7.215 15.737 -21.756 1.00 50.31 N ATOM 248 CZ ARG A 17 -6.428 15.021 -20.961 1.00 43.21 C ATOM 249 NH1 ARG A 17 -5.110 15.091 -21.090 1.00 70.44 N ATOM 250 NH2 ARG A 17 -6.958 14.234 -20.034 1.00 73.01 N ATOM 0 H ARG A 17 -9.568 15.764 -26.028 1.00 72.50 H new ATOM 0 HA ARG A 17 -6.874 16.014 -26.568 1.00 31.04 H new ATOM 0 HB2 ARG A 17 -8.464 15.723 -24.345 1.00 14.20 H new ATOM 0 HB3 ARG A 17 -7.630 14.181 -24.353 1.00 14.20 H new ATOM 0 HG2 ARG A 17 -5.603 15.109 -23.835 1.00 40.01 H new ATOM 0 HG3 ARG A 17 -5.892 16.555 -24.782 1.00 40.01 H new ATOM 0 HD2 ARG A 17 -5.838 17.161 -22.431 1.00 55.23 H new ATOM 0 HD3 ARG A 17 -7.471 17.376 -23.031 1.00 55.23 H new ATOM 0 HE ARG A 17 -8.224 15.661 -21.631 1.00 50.31 H new ATOM 0 HH11 ARG A 17 -4.699 15.696 -21.801 1.00 70.44 H new ATOM 0 HH12 ARG A 17 -4.508 14.540 -20.478 1.00 70.44 H new ATOM 0 HH21 ARG A 17 -7.971 14.178 -19.931 1.00 73.01 H new ATOM 0 HH22 ARG A 17 -6.352 13.685 -19.424 1.00 73.01 H new ATOM 264 N VAL A 18 -5.736 13.679 -26.659 1.00 61.32 N ATOM 265 CA VAL A 18 -5.126 12.439 -27.126 1.00 53.43 C ATOM 266 C VAL A 18 -3.969 12.023 -26.226 1.00 22.21 C ATOM 267 O VAL A 18 -3.106 12.835 -25.889 1.00 60.14 O ATOM 268 CB VAL A 18 -4.614 12.576 -28.572 1.00 41.24 C ATOM 269 CG1 VAL A 18 -4.051 11.252 -29.067 1.00 55.43 C ATOM 270 CG2 VAL A 18 -5.726 13.068 -29.487 1.00 23.31 C ATOM 0 H VAL A 18 -5.077 14.350 -26.264 1.00 61.32 H new ATOM 0 HA VAL A 18 -5.901 11.673 -27.094 1.00 53.43 H new ATOM 0 HB VAL A 18 -3.811 13.313 -28.586 1.00 41.24 H new ATOM 0 HG11 VAL A 18 -3.694 11.368 -30.090 1.00 55.43 H new ATOM 0 HG12 VAL A 18 -3.224 10.946 -28.427 1.00 55.43 H new ATOM 0 HG13 VAL A 18 -4.831 10.492 -29.039 1.00 55.43 H new ATOM 0 HG21 VAL A 18 -5.346 13.159 -30.505 1.00 23.31 H new ATOM 0 HG22 VAL A 18 -6.552 12.357 -29.470 1.00 23.31 H new ATOM 0 HG23 VAL A 18 -6.077 14.041 -29.142 1.00 23.31 H new ATOM 280 N LEU A 19 -3.956 10.752 -25.839 1.00 4.13 N ATOM 281 CA LEU A 19 -2.903 10.226 -24.977 1.00 21.13 C ATOM 282 C LEU A 19 -1.668 9.854 -25.791 1.00 4.13 C ATOM 283 O LEU A 19 -1.773 9.242 -26.855 1.00 1.44 O ATOM 284 CB LEU A 19 -3.409 9.003 -24.209 1.00 3.30 C ATOM 285 CG LEU A 19 -2.577 8.580 -22.998 1.00 64.52 C ATOM 286 CD1 LEU A 19 -3.477 8.064 -21.886 1.00 4.21 C ATOM 287 CD2 LEU A 19 -1.557 7.522 -23.395 1.00 75.54 C ATOM 0 H LEU A 19 -4.662 10.067 -26.108 1.00 4.13 H new ATOM 0 HA LEU A 19 -2.626 11.005 -24.267 1.00 21.13 H new ATOM 0 HB2 LEU A 19 -4.426 9.205 -23.873 1.00 3.30 H new ATOM 0 HB3 LEU A 19 -3.462 8.162 -24.900 1.00 3.30 H new ATOM 0 HG LEU A 19 -2.040 9.453 -22.627 1.00 64.52 H new ATOM 0 HD11 LEU A 19 -2.867 7.768 -21.032 1.00 4.21 H new ATOM 0 HD12 LEU A 19 -4.168 8.851 -21.583 1.00 4.21 H new ATOM 0 HD13 LEU A 19 -4.042 7.203 -22.245 1.00 4.21 H new ATOM 0 HD21 LEU A 19 -0.974 7.233 -22.521 1.00 75.54 H new ATOM 0 HD22 LEU A 19 -2.074 6.648 -23.791 1.00 75.54 H new ATOM 0 HD23 LEU A 19 -0.891 7.926 -24.158 1.00 75.54 H new ATOM 299 N LEU A 20 -0.497 10.225 -25.283 1.00 55.31 N ATOM 300 CA LEU A 20 0.759 9.929 -25.962 1.00 24.13 C ATOM 301 C LEU A 20 1.188 8.487 -25.709 1.00 0.12 C ATOM 302 O LEU A 20 1.281 7.685 -26.637 1.00 73.14 O ATOM 303 CB LEU A 20 1.854 10.888 -25.492 1.00 2.44 C ATOM 304 CG LEU A 20 1.609 12.373 -25.766 1.00 63.54 C ATOM 305 CD1 LEU A 20 2.467 13.233 -24.852 1.00 43.32 C ATOM 306 CD2 LEU A 20 1.890 12.698 -27.226 1.00 73.02 C ATOM 0 H LEU A 20 -0.392 10.731 -24.404 1.00 55.31 H new ATOM 0 HA LEU A 20 0.604 10.060 -27.033 1.00 24.13 H new ATOM 0 HB2 LEU A 20 1.990 10.755 -24.419 1.00 2.44 H new ATOM 0 HB3 LEU A 20 2.791 10.601 -25.970 1.00 2.44 H new ATOM 0 HG LEU A 20 0.562 12.594 -25.560 1.00 63.54 H new ATOM 0 HD11 LEU A 20 2.279 14.286 -25.061 1.00 43.32 H new ATOM 0 HD12 LEU A 20 2.218 13.020 -23.812 1.00 43.32 H new ATOM 0 HD13 LEU A 20 3.520 13.011 -25.026 1.00 43.32 H new ATOM 0 HD21 LEU A 20 1.711 13.758 -27.404 1.00 73.02 H new ATOM 0 HD22 LEU A 20 2.928 12.462 -27.458 1.00 73.02 H new ATOM 0 HD23 LEU A 20 1.232 12.107 -27.863 1.00 73.02 H new ATOM 318 N MET A 21 1.446 8.165 -24.446 1.00 21.15 N ATOM 319 CA MET A 21 1.861 6.818 -24.070 1.00 44.33 C ATOM 320 C MET A 21 2.072 6.714 -22.563 1.00 52.40 C ATOM 321 O MET A 21 2.309 7.717 -21.889 1.00 53.32 O ATOM 322 CB MET A 21 3.148 6.435 -24.804 1.00 40.21 C ATOM 323 CG MET A 21 2.964 5.303 -25.802 1.00 44.52 C ATOM 324 SD MET A 21 4.040 5.464 -27.240 1.00 42.12 S ATOM 325 CE MET A 21 3.048 4.661 -28.497 1.00 1.13 C ATOM 0 H MET A 21 1.375 8.818 -23.666 1.00 21.15 H new ATOM 0 HA MET A 21 1.068 6.127 -24.356 1.00 44.33 H new ATOM 0 HB2 MET A 21 3.533 7.311 -25.327 1.00 40.21 H new ATOM 0 HB3 MET A 21 3.901 6.144 -24.072 1.00 40.21 H new ATOM 0 HG2 MET A 21 3.164 4.352 -25.308 1.00 44.52 H new ATOM 0 HG3 MET A 21 1.925 5.279 -26.131 1.00 44.52 H new ATOM 0 HE1 MET A 21 3.580 4.680 -29.448 1.00 1.13 H new ATOM 0 HE2 MET A 21 2.860 3.627 -28.207 1.00 1.13 H new ATOM 0 HE3 MET A 21 2.099 5.186 -28.602 1.00 1.13 H new ATOM 335 N TYR A 22 1.983 5.496 -22.041 1.00 4.44 N ATOM 336 CA TYR A 22 2.161 5.263 -20.612 1.00 63.44 C ATOM 337 C TYR A 22 3.638 5.090 -20.268 1.00 74.24 C ATOM 338 O TYR A 22 4.406 4.524 -21.046 1.00 23.42 O ATOM 339 CB TYR A 22 1.376 4.025 -20.175 1.00 61.11 C ATOM 340 CG TYR A 22 -0.121 4.238 -20.142 1.00 65.32 C ATOM 341 CD1 TYR A 22 -0.872 4.211 -21.310 1.00 41.15 C ATOM 342 CD2 TYR A 22 -0.783 4.464 -18.942 1.00 53.51 C ATOM 343 CE1 TYR A 22 -2.239 4.406 -21.285 1.00 32.21 C ATOM 344 CE2 TYR A 22 -2.151 4.659 -18.907 1.00 24.31 C ATOM 345 CZ TYR A 22 -2.874 4.629 -20.081 1.00 10.01 C ATOM 346 OH TYR A 22 -4.236 4.822 -20.051 1.00 52.11 O ATOM 0 H TYR A 22 1.789 4.655 -22.585 1.00 4.44 H new ATOM 0 HA TYR A 22 1.782 6.134 -20.077 1.00 63.44 H new ATOM 0 HB2 TYR A 22 1.603 3.203 -20.854 1.00 61.11 H new ATOM 0 HB3 TYR A 22 1.713 3.722 -19.184 1.00 61.11 H new ATOM 0 HD1 TYR A 22 -0.378 4.034 -22.254 1.00 41.15 H new ATOM 0 HD2 TYR A 22 -0.219 4.488 -18.021 1.00 53.51 H new ATOM 0 HE1 TYR A 22 -2.808 4.384 -22.203 1.00 32.21 H new ATOM 0 HE2 TYR A 22 -2.651 4.834 -17.966 1.00 24.31 H new ATOM 0 HH TYR A 22 -4.526 4.965 -19.126 1.00 52.11 H new ATOM 356 N VAL A 23 4.027 5.582 -19.097 1.00 20.24 N ATOM 357 CA VAL A 23 5.410 5.481 -18.647 1.00 2.33 C ATOM 358 C VAL A 23 5.496 4.812 -17.280 1.00 23.13 C ATOM 359 O VAL A 23 5.153 5.412 -16.261 1.00 32.51 O ATOM 360 CB VAL A 23 6.078 6.867 -18.570 1.00 52.34 C ATOM 361 CG1 VAL A 23 7.519 6.741 -18.102 1.00 65.33 C ATOM 362 CG2 VAL A 23 6.006 7.568 -19.919 1.00 31.32 C ATOM 0 H VAL A 23 3.404 6.055 -18.442 1.00 20.24 H new ATOM 0 HA VAL A 23 5.937 4.871 -19.381 1.00 2.33 H new ATOM 0 HB VAL A 23 5.537 7.472 -17.842 1.00 52.34 H new ATOM 0 HG11 VAL A 23 7.974 7.730 -18.054 1.00 65.33 H new ATOM 0 HG12 VAL A 23 7.542 6.283 -17.113 1.00 65.33 H new ATOM 0 HG13 VAL A 23 8.076 6.119 -18.803 1.00 65.33 H new ATOM 0 HG21 VAL A 23 6.482 8.546 -19.847 1.00 31.32 H new ATOM 0 HG22 VAL A 23 6.521 6.968 -20.669 1.00 31.32 H new ATOM 0 HG23 VAL A 23 4.963 7.693 -20.209 1.00 31.32 H new ATOM 372 N ARG A 24 5.958 3.566 -17.265 1.00 74.43 N ATOM 373 CA ARG A 24 6.088 2.814 -16.023 1.00 64.31 C ATOM 374 C ARG A 24 7.130 3.452 -15.109 1.00 21.54 C ATOM 375 O ARG A 24 8.187 3.889 -15.566 1.00 15.24 O ATOM 376 CB ARG A 24 6.473 1.363 -16.318 1.00 62.23 C ATOM 377 CG ARG A 24 5.672 0.738 -17.449 1.00 44.43 C ATOM 378 CD ARG A 24 6.478 0.684 -18.738 1.00 73.21 C ATOM 379 NE ARG A 24 6.134 -0.481 -19.549 1.00 41.13 N ATOM 380 CZ ARG A 24 6.735 -0.781 -20.695 1.00 71.53 C ATOM 381 NH1 ARG A 24 7.705 -0.007 -21.162 1.00 73.32 N ATOM 382 NH2 ARG A 24 6.366 -1.859 -21.376 1.00 41.25 N ATOM 0 H ARG A 24 6.249 3.056 -18.099 1.00 74.43 H new ATOM 0 HA ARG A 24 5.124 2.830 -15.515 1.00 64.31 H new ATOM 0 HB2 ARG A 24 7.533 1.321 -16.568 1.00 62.23 H new ATOM 0 HB3 ARG A 24 6.335 0.769 -15.415 1.00 62.23 H new ATOM 0 HG2 ARG A 24 5.367 -0.270 -17.167 1.00 44.43 H new ATOM 0 HG3 ARG A 24 4.761 1.313 -17.612 1.00 44.43 H new ATOM 0 HD2 ARG A 24 6.302 1.592 -19.314 1.00 73.21 H new ATOM 0 HD3 ARG A 24 7.541 0.659 -18.500 1.00 73.21 H new ATOM 0 HE ARG A 24 5.392 -1.098 -19.217 1.00 41.13 H new ATOM 0 HH11 ARG A 24 7.992 0.822 -20.641 1.00 73.32 H new ATOM 0 HH12 ARG A 24 8.164 -0.240 -22.042 1.00 73.32 H new ATOM 0 HH21 ARG A 24 5.621 -2.457 -21.019 1.00 41.25 H new ATOM 0 HH22 ARG A 24 6.828 -2.089 -22.256 1.00 41.25 H new ATOM 396 N ILE A 25 6.825 3.501 -13.816 1.00 73.25 N ATOM 397 CA ILE A 25 7.735 4.084 -12.839 1.00 15.43 C ATOM 398 C ILE A 25 8.779 3.070 -12.386 1.00 21.03 C ATOM 399 O ILE A 25 8.937 2.817 -11.192 1.00 64.13 O ATOM 400 CB ILE A 25 6.975 4.608 -11.605 1.00 62.03 C ATOM 401 CG1 ILE A 25 5.740 5.401 -12.038 1.00 63.03 C ATOM 402 CG2 ILE A 25 7.890 5.468 -10.746 1.00 54.52 C ATOM 403 CD1 ILE A 25 4.932 5.941 -10.879 1.00 70.13 C ATOM 0 H ILE A 25 5.955 3.144 -13.422 1.00 73.25 H new ATOM 0 HA ILE A 25 8.233 4.919 -13.331 1.00 15.43 H new ATOM 0 HB ILE A 25 6.646 3.756 -11.010 1.00 62.03 H new ATOM 0 HG12 ILE A 25 6.055 6.232 -12.669 1.00 63.03 H new ATOM 0 HG13 ILE A 25 5.103 4.761 -12.648 1.00 63.03 H new ATOM 0 HG21 ILE A 25 7.339 5.831 -9.878 1.00 54.52 H new ATOM 0 HG22 ILE A 25 8.741 4.874 -10.413 1.00 54.52 H new ATOM 0 HG23 ILE A 25 8.246 6.316 -11.330 1.00 54.52 H new ATOM 0 HD11 ILE A 25 4.072 6.492 -11.260 1.00 70.13 H new ATOM 0 HD12 ILE A 25 4.587 5.113 -10.259 1.00 70.13 H new ATOM 0 HD13 ILE A 25 5.554 6.607 -10.281 1.00 70.13 H new ATOM 415 N GLY A 26 9.492 2.492 -13.348 1.00 51.43 N ATOM 416 CA GLY A 26 10.514 1.513 -13.029 1.00 1.24 C ATOM 417 C GLY A 26 11.855 1.851 -13.649 1.00 2.52 C ATOM 418 O GLY A 26 12.905 1.556 -13.077 1.00 62.52 O ATOM 0 H GLY A 26 9.380 2.685 -14.343 1.00 51.43 H new ATOM 0 HA2 GLY A 26 10.624 1.447 -11.947 1.00 1.24 H new ATOM 0 HA3 GLY A 26 10.193 0.531 -13.377 1.00 1.24 H new ATOM 422 N THR A 27 11.822 2.473 -14.824 1.00 24.42 N ATOM 423 CA THR A 27 13.044 2.849 -15.524 1.00 21.22 C ATOM 424 C THR A 27 12.861 4.157 -16.285 1.00 2.04 C ATOM 425 O THR A 27 11.751 4.680 -16.385 1.00 34.41 O ATOM 426 CB THR A 27 13.487 1.752 -16.510 1.00 73.14 C ATOM 427 OG1 THR A 27 14.775 2.069 -17.050 1.00 31.35 O ATOM 428 CG2 THR A 27 12.481 1.603 -17.642 1.00 15.44 C ATOM 0 H THR A 27 10.962 2.727 -15.310 1.00 24.42 H new ATOM 0 HA THR A 27 13.816 2.978 -14.765 1.00 21.22 H new ATOM 0 HB THR A 27 13.543 0.808 -15.967 1.00 73.14 H new ATOM 0 HG1 THR A 27 15.050 1.366 -17.675 1.00 31.35 H new ATOM 0 HG21 THR A 27 12.815 0.823 -18.326 1.00 15.44 H new ATOM 0 HG22 THR A 27 11.508 1.333 -17.231 1.00 15.44 H new ATOM 0 HG23 THR A 27 12.398 2.547 -18.181 1.00 15.44 H new ATOM 436 N THR A 28 13.958 4.683 -16.821 1.00 23.12 N ATOM 437 CA THR A 28 13.919 5.931 -17.573 1.00 31.24 C ATOM 438 C THR A 28 13.835 5.667 -19.072 1.00 1.13 C ATOM 439 O THR A 28 14.671 4.961 -19.635 1.00 2.40 O ATOM 440 CB THR A 28 15.158 6.800 -17.284 1.00 74.21 C ATOM 441 OG1 THR A 28 16.341 5.994 -17.322 1.00 52.21 O ATOM 442 CG2 THR A 28 15.041 7.475 -15.926 1.00 32.53 C ATOM 0 H THR A 28 14.885 4.264 -16.748 1.00 23.12 H new ATOM 0 HA THR A 28 13.026 6.467 -17.251 1.00 31.24 H new ATOM 0 HB THR A 28 15.220 7.572 -18.051 1.00 74.21 H new ATOM 0 HG1 THR A 28 16.284 5.365 -18.071 1.00 52.21 H new ATOM 0 HG21 THR A 28 15.927 8.083 -15.744 1.00 32.53 H new ATOM 0 HG22 THR A 28 14.156 8.111 -15.911 1.00 32.53 H new ATOM 0 HG23 THR A 28 14.956 6.716 -15.148 1.00 32.53 H new ATOM 450 N ALA A 29 12.821 6.239 -19.713 1.00 2.34 N ATOM 451 CA ALA A 29 12.630 6.068 -21.148 1.00 23.15 C ATOM 452 C ALA A 29 12.269 7.391 -21.815 1.00 71.50 C ATOM 453 O ALA A 29 12.071 8.404 -21.144 1.00 33.34 O ATOM 454 CB ALA A 29 11.553 5.027 -21.416 1.00 43.31 C ATOM 0 H ALA A 29 12.119 6.825 -19.261 1.00 2.34 H new ATOM 0 HA ALA A 29 13.570 5.720 -21.577 1.00 23.15 H new ATOM 0 HB1 ALA A 29 11.420 4.909 -22.491 1.00 43.31 H new ATOM 0 HB2 ALA A 29 11.852 4.074 -20.981 1.00 43.31 H new ATOM 0 HB3 ALA A 29 10.614 5.352 -20.968 1.00 43.31 H new ATOM 460 N THR A 30 12.185 7.375 -23.142 1.00 2.22 N ATOM 461 CA THR A 30 11.850 8.573 -23.900 1.00 54.54 C ATOM 462 C THR A 30 10.460 8.463 -24.517 1.00 32.23 C ATOM 463 O THR A 30 10.022 7.375 -24.892 1.00 61.12 O ATOM 464 CB THR A 30 12.875 8.836 -25.019 1.00 65.20 C ATOM 465 OG1 THR A 30 14.027 8.006 -24.832 1.00 23.10 O ATOM 466 CG2 THR A 30 13.295 10.298 -25.036 1.00 60.05 C ATOM 0 H THR A 30 12.345 6.545 -23.713 1.00 2.22 H new ATOM 0 HA THR A 30 11.869 9.406 -23.197 1.00 54.54 H new ATOM 0 HB THR A 30 12.407 8.598 -25.974 1.00 65.20 H new ATOM 0 HG1 THR A 30 14.674 8.178 -25.548 1.00 23.10 H new ATOM 0 HG21 THR A 30 14.019 10.459 -25.835 1.00 60.05 H new ATOM 0 HG22 THR A 30 12.421 10.926 -25.207 1.00 60.05 H new ATOM 0 HG23 THR A 30 13.747 10.558 -24.079 1.00 60.05 H new ATOM 474 N ILE A 31 9.771 9.595 -24.618 1.00 60.55 N ATOM 475 CA ILE A 31 8.431 9.624 -25.191 1.00 61.24 C ATOM 476 C ILE A 31 8.434 10.290 -26.563 1.00 62.43 C ATOM 477 O ILE A 31 9.100 11.304 -26.772 1.00 42.25 O ATOM 478 CB ILE A 31 7.443 10.368 -24.274 1.00 53.13 C ATOM 479 CG1 ILE A 31 7.559 9.853 -22.838 1.00 42.41 C ATOM 480 CG2 ILE A 31 6.020 10.206 -24.787 1.00 54.11 C ATOM 481 CD1 ILE A 31 6.628 10.549 -21.870 1.00 23.33 C ATOM 0 H ILE A 31 10.118 10.503 -24.311 1.00 60.55 H new ATOM 0 HA ILE A 31 8.109 8.588 -25.294 1.00 61.24 H new ATOM 0 HB ILE A 31 7.693 11.429 -24.281 1.00 53.13 H new ATOM 0 HG12 ILE A 31 7.349 8.783 -22.826 1.00 42.41 H new ATOM 0 HG13 ILE A 31 8.586 9.980 -22.497 1.00 42.41 H new ATOM 0 HG21 ILE A 31 5.333 10.737 -24.128 1.00 54.11 H new ATOM 0 HG22 ILE A 31 5.947 10.616 -25.794 1.00 54.11 H new ATOM 0 HG23 ILE A 31 5.758 9.148 -24.806 1.00 54.11 H new ATOM 0 HD11 ILE A 31 6.764 10.133 -20.872 1.00 23.33 H new ATOM 0 HD12 ILE A 31 6.852 11.616 -21.853 1.00 23.33 H new ATOM 0 HD13 ILE A 31 5.596 10.400 -22.187 1.00 23.33 H new ATOM 493 N THR A 32 7.684 9.713 -27.497 1.00 34.22 N ATOM 494 CA THR A 32 7.599 10.250 -28.849 1.00 32.00 C ATOM 495 C THR A 32 6.324 11.065 -29.038 1.00 24.11 C ATOM 496 O THR A 32 5.218 10.532 -28.955 1.00 40.54 O ATOM 497 CB THR A 32 7.638 9.127 -29.903 1.00 14.31 C ATOM 498 OG1 THR A 32 8.157 7.927 -29.321 1.00 20.43 O ATOM 499 CG2 THR A 32 8.495 9.532 -31.093 1.00 35.30 C ATOM 0 H THR A 32 7.126 8.873 -27.341 1.00 34.22 H new ATOM 0 HA THR A 32 8.465 10.898 -28.987 1.00 32.00 H new ATOM 0 HB THR A 32 6.621 8.950 -30.252 1.00 14.31 H new ATOM 0 HG1 THR A 32 8.177 7.218 -29.997 1.00 20.43 H new ATOM 0 HG21 THR A 32 8.508 8.724 -31.824 1.00 35.30 H new ATOM 0 HG22 THR A 32 8.080 10.430 -31.552 1.00 35.30 H new ATOM 0 HG23 THR A 32 9.512 9.733 -30.757 1.00 35.30 H new ATOM 507 N ALA A 33 6.487 12.359 -29.292 1.00 45.14 N ATOM 508 CA ALA A 33 5.349 13.247 -29.496 1.00 25.21 C ATOM 509 C ALA A 33 5.718 14.412 -30.408 1.00 63.11 C ATOM 510 O ALA A 33 6.818 14.959 -30.318 1.00 74.13 O ATOM 511 CB ALA A 33 4.837 13.762 -28.159 1.00 54.34 C ATOM 0 H ALA A 33 7.396 12.816 -29.361 1.00 45.14 H new ATOM 0 HA ALA A 33 4.557 12.677 -29.982 1.00 25.21 H new ATOM 0 HB1 ALA A 33 3.987 14.424 -28.325 1.00 54.34 H new ATOM 0 HB2 ALA A 33 4.526 12.921 -27.540 1.00 54.34 H new ATOM 0 HB3 ALA A 33 5.631 14.311 -27.652 1.00 54.34 H new ATOM 517 N ARG A 34 4.793 14.786 -31.286 1.00 22.01 N ATOM 518 CA ARG A 34 5.023 15.885 -32.216 1.00 15.11 C ATOM 519 C ARG A 34 6.321 15.679 -32.991 1.00 53.51 C ATOM 520 O ARG A 34 7.136 16.593 -33.110 1.00 53.25 O ATOM 521 CB ARG A 34 5.071 17.216 -31.464 1.00 14.24 C ATOM 522 CG ARG A 34 3.699 17.757 -31.095 1.00 10.25 C ATOM 523 CD ARG A 34 3.564 19.228 -31.457 1.00 71.35 C ATOM 524 NE ARG A 34 2.933 19.414 -32.761 1.00 63.15 N ATOM 525 CZ ARG A 34 2.627 20.604 -33.266 1.00 73.34 C ATOM 526 NH1 ARG A 34 2.892 21.707 -32.581 1.00 20.15 N ATOM 527 NH2 ARG A 34 2.054 20.692 -34.460 1.00 61.31 N ATOM 0 H ARG A 34 3.878 14.344 -31.373 1.00 22.01 H new ATOM 0 HA ARG A 34 4.196 15.906 -32.926 1.00 15.11 H new ATOM 0 HB2 ARG A 34 5.659 17.089 -30.555 1.00 14.24 H new ATOM 0 HB3 ARG A 34 5.589 17.952 -32.078 1.00 14.24 H new ATOM 0 HG2 ARG A 34 2.929 17.182 -31.610 1.00 10.25 H new ATOM 0 HG3 ARG A 34 3.531 17.627 -30.026 1.00 10.25 H new ATOM 0 HD2 ARG A 34 2.976 19.737 -30.693 1.00 71.35 H new ATOM 0 HD3 ARG A 34 4.550 19.692 -31.462 1.00 71.35 H new ATOM 0 HE ARG A 34 2.715 18.585 -33.314 1.00 63.15 H new ATOM 0 HH11 ARG A 34 3.332 21.644 -31.663 1.00 20.15 H new ATOM 0 HH12 ARG A 34 2.656 22.619 -32.972 1.00 20.15 H new ATOM 0 HH21 ARG A 34 1.848 19.846 -34.991 1.00 61.31 H new ATOM 0 HH22 ARG A 34 1.819 21.606 -34.847 1.00 61.31 H new ATOM 541 N GLY A 35 6.506 14.472 -33.516 1.00 32.11 N ATOM 542 CA GLY A 35 7.707 14.168 -34.272 1.00 75.21 C ATOM 543 C GLY A 35 8.973 14.490 -33.504 1.00 12.13 C ATOM 544 O GLY A 35 10.004 14.809 -34.097 1.00 54.31 O ATOM 0 H GLY A 35 5.846 13.699 -33.431 1.00 32.11 H new ATOM 0 HA2 GLY A 35 7.707 13.111 -34.539 1.00 75.21 H new ATOM 0 HA3 GLY A 35 7.698 14.732 -35.205 1.00 75.21 H new ATOM 548 N HIS A 36 8.896 14.408 -32.179 1.00 44.31 N ATOM 549 CA HIS A 36 10.046 14.695 -31.328 1.00 33.00 C ATOM 550 C HIS A 36 10.137 13.692 -30.182 1.00 71.42 C ATOM 551 O HIS A 36 9.140 13.080 -29.801 1.00 30.52 O ATOM 552 CB HIS A 36 9.953 16.116 -30.771 1.00 34.22 C ATOM 553 CG HIS A 36 10.094 17.179 -31.816 1.00 2.42 C ATOM 554 ND1 HIS A 36 9.163 18.179 -32.004 1.00 32.34 N ATOM 555 CD2 HIS A 36 11.067 17.397 -32.731 1.00 42.22 C ATOM 556 CE1 HIS A 36 9.556 18.964 -32.990 1.00 52.14 C ATOM 557 NE2 HIS A 36 10.709 18.512 -33.449 1.00 20.22 N ATOM 0 H HIS A 36 8.051 14.146 -31.672 1.00 44.31 H new ATOM 0 HA HIS A 36 10.947 14.609 -31.935 1.00 33.00 H new ATOM 0 HB2 HIS A 36 8.994 16.238 -30.267 1.00 34.22 H new ATOM 0 HB3 HIS A 36 10.729 16.254 -30.018 1.00 34.22 H new ATOM 0 HD2 HIS A 36 11.959 16.804 -32.871 1.00 42.22 H new ATOM 0 HE1 HIS A 36 9.025 19.829 -33.359 1.00 52.14 H new ATOM 0 HE2 HIS A 36 11.246 18.924 -34.212 1.00 20.22 H new ATOM 565 N GLU A 37 11.339 13.528 -29.639 1.00 43.41 N ATOM 566 CA GLU A 37 11.560 12.598 -28.538 1.00 75.23 C ATOM 567 C GLU A 37 11.878 13.347 -27.248 1.00 13.34 C ATOM 568 O GLU A 37 12.922 13.988 -27.130 1.00 42.31 O ATOM 569 CB GLU A 37 12.699 11.635 -28.876 1.00 25.42 C ATOM 570 CG GLU A 37 13.932 12.323 -29.437 1.00 41.24 C ATOM 571 CD GLU A 37 15.021 11.343 -29.828 1.00 70.20 C ATOM 572 OE1 GLU A 37 15.827 10.971 -28.949 1.00 52.22 O ATOM 573 OE2 GLU A 37 15.068 10.948 -31.012 1.00 34.45 O ATOM 0 H GLU A 37 12.175 14.027 -29.944 1.00 43.41 H new ATOM 0 HA GLU A 37 10.643 12.027 -28.389 1.00 75.23 H new ATOM 0 HB2 GLU A 37 12.978 11.085 -27.977 1.00 25.42 H new ATOM 0 HB3 GLU A 37 12.341 10.902 -29.599 1.00 25.42 H new ATOM 0 HG2 GLU A 37 13.649 12.913 -30.309 1.00 41.24 H new ATOM 0 HG3 GLU A 37 14.324 13.019 -28.695 1.00 41.24 H new ATOM 580 N PHE A 38 10.969 13.262 -26.282 1.00 10.23 N ATOM 581 CA PHE A 38 11.151 13.933 -25.000 1.00 12.12 C ATOM 582 C PHE A 38 11.504 12.929 -23.906 1.00 12.41 C ATOM 583 O PHE A 38 10.721 12.032 -23.598 1.00 31.44 O ATOM 584 CB PHE A 38 9.882 14.698 -24.616 1.00 24.22 C ATOM 585 CG PHE A 38 9.314 15.518 -25.738 1.00 42.23 C ATOM 586 CD1 PHE A 38 10.118 16.396 -26.448 1.00 74.13 C ATOM 587 CD2 PHE A 38 7.976 15.412 -26.083 1.00 44.12 C ATOM 588 CE1 PHE A 38 9.598 17.152 -27.482 1.00 50.11 C ATOM 589 CE2 PHE A 38 7.451 16.165 -27.116 1.00 43.32 C ATOM 590 CZ PHE A 38 8.263 17.037 -27.816 1.00 13.33 C ATOM 0 H PHE A 38 10.099 12.735 -26.363 1.00 10.23 H new ATOM 0 HA PHE A 38 11.976 14.639 -25.101 1.00 12.12 H new ATOM 0 HB2 PHE A 38 9.128 13.988 -24.278 1.00 24.22 H new ATOM 0 HB3 PHE A 38 10.103 15.353 -23.774 1.00 24.22 H new ATOM 0 HD1 PHE A 38 11.163 16.491 -26.190 1.00 74.13 H new ATOM 0 HD2 PHE A 38 7.336 14.733 -25.538 1.00 44.12 H new ATOM 0 HE1 PHE A 38 10.235 17.832 -28.028 1.00 50.11 H new ATOM 0 HE2 PHE A 38 6.407 16.072 -27.376 1.00 43.32 H new ATOM 0 HZ PHE A 38 7.854 17.627 -28.623 1.00 13.33 H new ATOM 600 N GLU A 39 12.688 13.089 -23.324 1.00 45.32 N ATOM 601 CA GLU A 39 13.146 12.196 -22.266 1.00 12.40 C ATOM 602 C GLU A 39 12.611 12.643 -20.908 1.00 73.24 C ATOM 603 O GLU A 39 12.731 13.809 -20.534 1.00 53.53 O ATOM 604 CB GLU A 39 14.675 12.149 -22.233 1.00 52.33 C ATOM 605 CG GLU A 39 15.318 13.483 -21.892 1.00 32.13 C ATOM 606 CD GLU A 39 16.755 13.576 -22.366 1.00 52.45 C ATOM 607 OE1 GLU A 39 17.630 12.943 -21.740 1.00 73.11 O ATOM 608 OE2 GLU A 39 17.004 14.284 -23.365 1.00 61.54 O ATOM 0 H GLU A 39 13.347 13.828 -23.567 1.00 45.32 H new ATOM 0 HA GLU A 39 12.764 11.197 -22.478 1.00 12.40 H new ATOM 0 HB2 GLU A 39 14.991 11.405 -21.502 1.00 52.33 H new ATOM 0 HB3 GLU A 39 15.041 11.817 -23.204 1.00 52.33 H new ATOM 0 HG2 GLU A 39 14.738 14.288 -22.343 1.00 32.13 H new ATOM 0 HG3 GLU A 39 15.285 13.633 -20.813 1.00 32.13 H new ATOM 615 N VAL A 40 12.019 11.705 -20.175 1.00 12.41 N ATOM 616 CA VAL A 40 11.465 12.001 -18.859 1.00 23.33 C ATOM 617 C VAL A 40 11.940 10.988 -17.823 1.00 60.30 C ATOM 618 O VAL A 40 12.604 10.007 -18.159 1.00 15.33 O ATOM 619 CB VAL A 40 9.925 12.007 -18.886 1.00 43.11 C ATOM 620 CG1 VAL A 40 9.413 13.024 -19.895 1.00 23.12 C ATOM 621 CG2 VAL A 40 9.393 10.617 -19.200 1.00 54.33 C ATOM 0 H VAL A 40 11.911 10.735 -20.470 1.00 12.41 H new ATOM 0 HA VAL A 40 11.820 12.994 -18.582 1.00 23.33 H new ATOM 0 HB VAL A 40 9.562 12.296 -17.900 1.00 43.11 H new ATOM 0 HG11 VAL A 40 8.323 13.014 -19.900 1.00 23.12 H new ATOM 0 HG12 VAL A 40 9.766 14.018 -19.620 1.00 23.12 H new ATOM 0 HG13 VAL A 40 9.783 12.769 -20.888 1.00 23.12 H new ATOM 0 HG21 VAL A 40 8.303 10.639 -19.215 1.00 54.33 H new ATOM 0 HG22 VAL A 40 9.763 10.297 -20.174 1.00 54.33 H new ATOM 0 HG23 VAL A 40 9.731 9.917 -18.436 1.00 54.33 H new ATOM 631 N GLU A 41 11.595 11.232 -16.563 1.00 32.13 N ATOM 632 CA GLU A 41 11.987 10.340 -15.478 1.00 14.25 C ATOM 633 C GLU A 41 10.831 10.127 -14.504 1.00 53.13 C ATOM 634 O GLU A 41 10.236 11.085 -14.012 1.00 34.14 O ATOM 635 CB GLU A 41 13.197 10.908 -14.733 1.00 33.02 C ATOM 636 CG GLU A 41 13.536 10.154 -13.458 1.00 72.42 C ATOM 637 CD GLU A 41 15.017 10.191 -13.135 1.00 71.50 C ATOM 638 OE1 GLU A 41 15.527 11.283 -12.813 1.00 4.54 O ATOM 639 OE2 GLU A 41 15.665 9.125 -13.204 1.00 43.35 O ATOM 0 H GLU A 41 11.045 12.039 -16.268 1.00 32.13 H new ATOM 0 HA GLU A 41 12.256 9.377 -15.913 1.00 14.25 H new ATOM 0 HB2 GLU A 41 14.062 10.891 -15.396 1.00 33.02 H new ATOM 0 HB3 GLU A 41 13.004 11.952 -14.487 1.00 33.02 H new ATOM 0 HG2 GLU A 41 12.976 10.583 -12.627 1.00 72.42 H new ATOM 0 HG3 GLU A 41 13.215 9.117 -13.557 1.00 72.42 H new ATOM 646 N ALA A 42 10.519 8.864 -14.233 1.00 13.01 N ATOM 647 CA ALA A 42 9.436 8.524 -13.318 1.00 52.32 C ATOM 648 C ALA A 42 9.979 8.096 -11.959 1.00 62.13 C ATOM 649 O ALA A 42 10.752 7.143 -11.860 1.00 70.43 O ATOM 650 CB ALA A 42 8.568 7.424 -13.913 1.00 5.54 C ATOM 0 H ALA A 42 11.001 8.059 -14.634 1.00 13.01 H new ATOM 0 HA ALA A 42 8.825 9.414 -13.171 1.00 52.32 H new ATOM 0 HB1 ALA A 42 7.763 7.180 -13.219 1.00 5.54 H new ATOM 0 HB2 ALA A 42 8.142 7.766 -14.856 1.00 5.54 H new ATOM 0 HB3 ALA A 42 9.176 6.537 -14.090 1.00 5.54 H new ATOM 656 N LYS A 43 9.571 8.807 -10.913 1.00 60.55 N ATOM 657 CA LYS A 43 10.016 8.500 -9.559 1.00 51.31 C ATOM 658 C LYS A 43 8.842 8.070 -8.685 1.00 62.42 C ATOM 659 O LYS A 43 9.019 7.348 -7.703 1.00 41.15 O ATOM 660 CB LYS A 43 10.707 9.717 -8.940 1.00 0.22 C ATOM 661 CG LYS A 43 12.223 9.625 -8.947 1.00 21.30 C ATOM 662 CD LYS A 43 12.829 10.299 -7.728 1.00 13.34 C ATOM 663 CE LYS A 43 14.121 11.022 -8.075 1.00 22.02 C ATOM 664 NZ LYS A 43 15.085 11.011 -6.940 1.00 11.14 N ATOM 0 H LYS A 43 8.933 9.600 -10.977 1.00 60.55 H new ATOM 0 HA LYS A 43 10.726 7.675 -9.615 1.00 51.31 H new ATOM 0 HB2 LYS A 43 10.403 10.612 -9.483 1.00 0.22 H new ATOM 0 HB3 LYS A 43 10.363 9.836 -7.912 1.00 0.22 H new ATOM 0 HG2 LYS A 43 12.525 8.578 -8.972 1.00 21.30 H new ATOM 0 HG3 LYS A 43 12.612 10.091 -9.852 1.00 21.30 H new ATOM 0 HD2 LYS A 43 12.115 11.009 -7.311 1.00 13.34 H new ATOM 0 HD3 LYS A 43 13.024 9.553 -6.958 1.00 13.34 H new ATOM 0 HE2 LYS A 43 14.579 10.551 -8.945 1.00 22.02 H new ATOM 0 HE3 LYS A 43 13.898 12.052 -8.352 1.00 22.02 H new ATOM 0 HZ1 LYS A 43 15.953 11.514 -7.216 1.00 11.14 H new ATOM 0 HZ2 LYS A 43 14.658 11.483 -6.118 1.00 11.14 H new ATOM 0 HZ3 LYS A 43 15.318 10.028 -6.692 1.00 11.14 H new ATOM 678 N ASP A 44 7.645 8.515 -9.049 1.00 51.21 N ATOM 679 CA ASP A 44 6.442 8.174 -8.299 1.00 74.45 C ATOM 680 C ASP A 44 5.208 8.812 -8.931 1.00 24.10 C ATOM 681 O ASP A 44 5.296 9.448 -9.981 1.00 65.40 O ATOM 682 CB ASP A 44 6.576 8.625 -6.844 1.00 62.13 C ATOM 683 CG ASP A 44 7.083 10.049 -6.724 1.00 70.32 C ATOM 684 OD1 ASP A 44 8.317 10.237 -6.670 1.00 15.15 O ATOM 685 OD2 ASP A 44 6.246 10.975 -6.686 1.00 22.52 O ATOM 0 H ASP A 44 7.482 9.113 -9.859 1.00 51.21 H new ATOM 0 HA ASP A 44 6.323 7.091 -8.325 1.00 74.45 H new ATOM 0 HB2 ASP A 44 5.607 8.544 -6.351 1.00 62.13 H new ATOM 0 HB3 ASP A 44 7.257 7.954 -6.320 1.00 62.13 H new ATOM 690 N GLN A 45 4.061 8.637 -8.284 1.00 74.41 N ATOM 691 CA GLN A 45 2.810 9.194 -8.784 1.00 54.21 C ATOM 692 C GLN A 45 2.955 10.684 -9.075 1.00 4.33 C ATOM 693 O GLN A 45 2.293 11.221 -9.961 1.00 53.31 O ATOM 694 CB GLN A 45 1.685 8.968 -7.772 1.00 61.52 C ATOM 695 CG GLN A 45 0.332 9.475 -8.243 1.00 13.44 C ATOM 696 CD GLN A 45 -0.361 10.338 -7.206 1.00 23.44 C ATOM 697 OE1 GLN A 45 -1.261 9.880 -6.502 1.00 31.44 O ATOM 698 NE2 GLN A 45 0.057 11.594 -7.106 1.00 10.23 N ATOM 0 H GLN A 45 3.972 8.114 -7.413 1.00 74.41 H new ATOM 0 HA GLN A 45 2.561 8.683 -9.714 1.00 54.21 H new ATOM 0 HB2 GLN A 45 1.610 7.902 -7.557 1.00 61.52 H new ATOM 0 HB3 GLN A 45 1.944 9.464 -6.837 1.00 61.52 H new ATOM 0 HG2 GLN A 45 0.463 10.050 -9.160 1.00 13.44 H new ATOM 0 HG3 GLN A 45 -0.305 8.625 -8.488 1.00 13.44 H new ATOM 0 HE21 GLN A 45 0.806 11.932 -7.710 1.00 10.23 H new ATOM 0 HE22 GLN A 45 -0.371 12.221 -6.425 1.00 10.23 H new ATOM 707 N ASN A 46 3.827 11.347 -8.321 1.00 63.51 N ATOM 708 CA ASN A 46 4.059 12.776 -8.497 1.00 64.54 C ATOM 709 C ASN A 46 4.995 13.033 -9.674 1.00 43.54 C ATOM 710 O ASN A 46 6.199 13.221 -9.495 1.00 61.22 O ATOM 711 CB ASN A 46 4.649 13.379 -7.221 1.00 31.11 C ATOM 712 CG ASN A 46 4.076 12.749 -5.966 1.00 1.22 C ATOM 713 OD1 ASN A 46 2.904 12.374 -5.926 1.00 24.44 O ATOM 714 ND2 ASN A 46 4.903 12.631 -4.933 1.00 54.41 N ATOM 0 H ASN A 46 4.384 10.917 -7.583 1.00 63.51 H new ATOM 0 HA ASN A 46 3.101 13.252 -8.706 1.00 64.54 H new ATOM 0 HB2 ASN A 46 5.731 13.250 -7.228 1.00 31.11 H new ATOM 0 HB3 ASN A 46 4.456 14.452 -7.206 1.00 31.11 H new ATOM 0 HD21 ASN A 46 4.574 12.216 -4.061 1.00 54.41 H new ATOM 0 HD22 ASN A 46 5.867 12.956 -5.012 1.00 54.41 H new ATOM 721 N CYS A 47 4.434 13.042 -10.879 1.00 12.43 N ATOM 722 CA CYS A 47 5.216 13.277 -12.086 1.00 43.41 C ATOM 723 C CYS A 47 4.960 14.678 -12.636 1.00 63.53 C ATOM 724 O CYS A 47 3.821 15.141 -12.679 1.00 14.40 O ATOM 725 CB CYS A 47 4.879 12.230 -13.149 1.00 43.24 C ATOM 726 SG CYS A 47 5.692 10.620 -12.892 1.00 3.54 S ATOM 0 H CYS A 47 3.439 12.889 -11.045 1.00 12.43 H new ATOM 0 HA CYS A 47 6.272 13.195 -11.827 1.00 43.41 H new ATOM 0 HB2 CYS A 47 3.799 12.081 -13.167 1.00 43.24 H new ATOM 0 HB3 CYS A 47 5.164 12.617 -14.127 1.00 43.24 H new ATOM 731 N LYS A 48 6.029 15.346 -13.057 1.00 14.30 N ATOM 732 CA LYS A 48 5.922 16.693 -13.606 1.00 74.33 C ATOM 733 C LYS A 48 6.729 16.821 -14.894 1.00 71.41 C ATOM 734 O LYS A 48 7.831 16.283 -15.004 1.00 32.40 O ATOM 735 CB LYS A 48 6.406 17.723 -12.584 1.00 22.14 C ATOM 736 CG LYS A 48 7.915 17.742 -12.408 1.00 12.22 C ATOM 737 CD LYS A 48 8.336 18.708 -11.313 1.00 22.21 C ATOM 738 CE LYS A 48 9.637 19.414 -11.663 1.00 51.30 C ATOM 739 NZ LYS A 48 9.594 20.861 -11.312 1.00 63.10 N ATOM 0 H LYS A 48 6.979 14.977 -13.029 1.00 14.30 H new ATOM 0 HA LYS A 48 4.873 16.883 -13.834 1.00 74.33 H new ATOM 0 HB2 LYS A 48 6.072 18.714 -12.893 1.00 22.14 H new ATOM 0 HB3 LYS A 48 5.939 17.515 -11.621 1.00 22.14 H new ATOM 0 HG2 LYS A 48 8.267 16.739 -12.165 1.00 12.22 H new ATOM 0 HG3 LYS A 48 8.388 18.027 -13.348 1.00 12.22 H new ATOM 0 HD2 LYS A 48 7.550 19.447 -11.156 1.00 22.21 H new ATOM 0 HD3 LYS A 48 8.456 18.166 -10.375 1.00 22.21 H new ATOM 0 HE2 LYS A 48 10.463 18.937 -11.135 1.00 51.30 H new ATOM 0 HE3 LYS A 48 9.834 19.305 -12.729 1.00 51.30 H new ATOM 0 HZ1 LYS A 48 10.499 21.307 -11.566 1.00 63.10 H new ATOM 0 HZ2 LYS A 48 8.822 21.322 -11.835 1.00 63.10 H new ATOM 0 HZ3 LYS A 48 9.431 20.966 -10.290 1.00 63.10 H new ATOM 753 N VAL A 49 6.174 17.537 -15.866 1.00 41.44 N ATOM 754 CA VAL A 49 6.844 17.738 -17.146 1.00 12.22 C ATOM 755 C VAL A 49 8.266 18.251 -16.947 1.00 72.33 C ATOM 756 O VAL A 49 8.476 19.427 -16.650 1.00 24.14 O ATOM 757 CB VAL A 49 6.071 18.731 -18.034 1.00 41.40 C ATOM 758 CG1 VAL A 49 4.833 18.071 -18.622 1.00 4.10 C ATOM 759 CG2 VAL A 49 5.697 19.975 -17.241 1.00 73.43 C ATOM 0 H VAL A 49 5.262 17.988 -15.792 1.00 41.44 H new ATOM 0 HA VAL A 49 6.877 16.768 -17.642 1.00 12.22 H new ATOM 0 HB VAL A 49 6.717 19.034 -18.858 1.00 41.40 H new ATOM 0 HG11 VAL A 49 4.300 18.788 -19.246 1.00 4.10 H new ATOM 0 HG12 VAL A 49 5.130 17.214 -19.227 1.00 4.10 H new ATOM 0 HG13 VAL A 49 4.181 17.737 -17.815 1.00 4.10 H new ATOM 0 HG21 VAL A 49 5.151 20.666 -17.884 1.00 73.43 H new ATOM 0 HG22 VAL A 49 5.069 19.693 -16.396 1.00 73.43 H new ATOM 0 HG23 VAL A 49 6.602 20.459 -16.874 1.00 73.43 H new ATOM 769 N ILE A 50 9.238 17.361 -17.114 1.00 62.14 N ATOM 770 CA ILE A 50 10.641 17.724 -16.955 1.00 71.12 C ATOM 771 C ILE A 50 11.543 16.804 -17.771 1.00 31.11 C ATOM 772 O ILE A 50 11.219 15.637 -17.994 1.00 72.31 O ATOM 773 CB ILE A 50 11.072 17.669 -15.478 1.00 3.23 C ATOM 774 CG1 ILE A 50 12.471 18.267 -15.310 1.00 14.04 C ATOM 775 CG2 ILE A 50 11.038 16.236 -14.969 1.00 24.22 C ATOM 776 CD1 ILE A 50 12.837 18.552 -13.870 1.00 11.01 C ATOM 0 H ILE A 50 9.080 16.384 -17.359 1.00 62.14 H new ATOM 0 HA ILE A 50 10.746 18.746 -17.318 1.00 71.12 H new ATOM 0 HB ILE A 50 10.371 18.260 -14.888 1.00 3.23 H new ATOM 0 HG12 ILE A 50 13.204 17.581 -15.734 1.00 14.04 H new ATOM 0 HG13 ILE A 50 12.533 19.193 -15.882 1.00 14.04 H new ATOM 0 HG21 ILE A 50 11.345 16.214 -13.923 1.00 24.22 H new ATOM 0 HG22 ILE A 50 10.026 15.842 -15.058 1.00 24.22 H new ATOM 0 HG23 ILE A 50 11.719 15.624 -15.560 1.00 24.22 H new ATOM 0 HD11 ILE A 50 13.841 18.974 -13.826 1.00 11.01 H new ATOM 0 HD12 ILE A 50 12.126 19.262 -13.448 1.00 11.01 H new ATOM 0 HD13 ILE A 50 12.808 17.625 -13.297 1.00 11.01 H new ATOM 788 N LEU A 51 12.677 17.336 -18.212 1.00 41.13 N ATOM 789 CA LEU A 51 13.629 16.562 -19.002 1.00 53.54 C ATOM 790 C LEU A 51 14.966 16.442 -18.279 1.00 1.00 C ATOM 791 O LEU A 51 15.332 17.304 -17.479 1.00 21.20 O ATOM 792 CB LEU A 51 13.833 17.213 -20.371 1.00 42.44 C ATOM 793 CG LEU A 51 12.563 17.631 -21.113 1.00 13.14 C ATOM 794 CD1 LEU A 51 12.880 18.679 -22.168 1.00 65.43 C ATOM 795 CD2 LEU A 51 11.892 16.420 -21.745 1.00 13.51 C ATOM 0 H LEU A 51 12.960 18.300 -18.036 1.00 41.13 H new ATOM 0 HA LEU A 51 13.221 15.561 -19.140 1.00 53.54 H new ATOM 0 HB2 LEU A 51 14.461 18.095 -20.242 1.00 42.44 H new ATOM 0 HB3 LEU A 51 14.386 16.518 -21.002 1.00 42.44 H new ATOM 0 HG LEU A 51 11.872 18.070 -20.393 1.00 13.14 H new ATOM 0 HD11 LEU A 51 11.964 18.964 -22.685 1.00 65.43 H new ATOM 0 HD12 LEU A 51 13.314 19.557 -21.690 1.00 65.43 H new ATOM 0 HD13 LEU A 51 13.590 18.269 -22.887 1.00 65.43 H new ATOM 0 HD21 LEU A 51 10.990 16.736 -22.269 1.00 13.51 H new ATOM 0 HD22 LEU A 51 12.577 15.952 -22.452 1.00 13.51 H new ATOM 0 HD23 LEU A 51 11.628 15.703 -20.967 1.00 13.51 H new ATOM 807 N THR A 52 15.694 15.368 -18.567 1.00 23.52 N ATOM 808 CA THR A 52 16.992 15.134 -17.945 1.00 54.41 C ATOM 809 C THR A 52 18.108 15.811 -18.732 1.00 10.41 C ATOM 810 O THR A 52 19.288 15.622 -18.441 1.00 1.33 O ATOM 811 CB THR A 52 17.298 13.629 -17.833 1.00 3.15 C ATOM 812 OG1 THR A 52 17.610 13.095 -19.124 1.00 74.40 O ATOM 813 CG2 THR A 52 16.115 12.879 -17.239 1.00 65.22 C ATOM 0 H THR A 52 15.407 14.646 -19.227 1.00 23.52 H new ATOM 0 HA THR A 52 16.945 15.563 -16.944 1.00 54.41 H new ATOM 0 HB THR A 52 18.156 13.503 -17.172 1.00 3.15 H new ATOM 0 HG1 THR A 52 17.136 13.606 -19.813 1.00 74.40 H new ATOM 0 HG21 THR A 52 16.355 11.818 -17.170 1.00 65.22 H new ATOM 0 HG22 THR A 52 15.900 13.268 -16.244 1.00 65.22 H new ATOM 0 HG23 THR A 52 15.242 13.013 -17.877 1.00 65.22 H new ATOM 821 N ASN A 53 17.727 16.602 -19.730 1.00 72.22 N ATOM 822 CA ASN A 53 18.697 17.308 -20.559 1.00 70.34 C ATOM 823 C ASN A 53 18.842 18.759 -20.111 1.00 61.21 C ATOM 824 O ASN A 53 19.121 19.644 -20.919 1.00 24.14 O ATOM 825 CB ASN A 53 18.276 17.256 -22.029 1.00 71.04 C ATOM 826 CG ASN A 53 17.159 18.232 -22.346 1.00 32.44 C ATOM 827 OD1 ASN A 53 16.394 18.623 -21.464 1.00 52.31 O ATOM 828 ND2 ASN A 53 17.060 18.629 -23.609 1.00 21.51 N ATOM 0 H ASN A 53 16.754 16.770 -19.984 1.00 72.22 H new ATOM 0 HA ASN A 53 19.662 16.814 -20.446 1.00 70.34 H new ATOM 0 HB2 ASN A 53 19.138 17.477 -22.659 1.00 71.04 H new ATOM 0 HB3 ASN A 53 17.952 16.245 -22.276 1.00 71.04 H new ATOM 0 HD21 ASN A 53 16.328 19.284 -23.882 1.00 21.51 H new ATOM 0 HD22 ASN A 53 17.716 18.279 -24.307 1.00 21.51 H new ATOM 835 N GLY A 54 18.651 18.995 -18.817 1.00 32.34 N ATOM 836 CA GLY A 54 18.765 20.339 -18.283 1.00 10.42 C ATOM 837 C GLY A 54 17.761 21.294 -18.897 1.00 53.22 C ATOM 838 O GLY A 54 18.013 22.495 -18.994 1.00 1.40 O ATOM 0 H GLY A 54 18.419 18.279 -18.129 1.00 32.34 H new ATOM 0 HA2 GLY A 54 18.621 20.311 -17.203 1.00 10.42 H new ATOM 0 HA3 GLY A 54 19.773 20.713 -18.461 1.00 10.42 H new ATOM 842 N LYS A 55 16.618 20.760 -19.316 1.00 3.25 N ATOM 843 CA LYS A 55 15.571 21.572 -19.925 1.00 4.04 C ATOM 844 C LYS A 55 14.192 21.124 -19.453 1.00 12.23 C ATOM 845 O LYS A 55 14.018 19.993 -19.001 1.00 61.30 O ATOM 846 CB LYS A 55 15.653 21.486 -21.450 1.00 62.53 C ATOM 847 CG LYS A 55 15.567 22.835 -22.142 1.00 14.24 C ATOM 848 CD LYS A 55 16.943 23.445 -22.348 1.00 11.43 C ATOM 849 CE LYS A 55 17.010 24.246 -23.639 1.00 52.11 C ATOM 850 NZ LYS A 55 18.304 24.970 -23.776 1.00 51.05 N ATOM 0 H LYS A 55 16.393 19.768 -19.245 1.00 3.25 H new ATOM 0 HA LYS A 55 15.722 22.607 -19.617 1.00 4.04 H new ATOM 0 HB2 LYS A 55 16.590 21.004 -21.728 1.00 62.53 H new ATOM 0 HB3 LYS A 55 14.847 20.849 -21.813 1.00 62.53 H new ATOM 0 HG2 LYS A 55 15.071 22.719 -23.106 1.00 14.24 H new ATOM 0 HG3 LYS A 55 14.953 23.512 -21.547 1.00 14.24 H new ATOM 0 HD2 LYS A 55 17.186 24.091 -21.505 1.00 11.43 H new ATOM 0 HD3 LYS A 55 17.693 22.654 -22.370 1.00 11.43 H new ATOM 0 HE2 LYS A 55 16.877 23.577 -24.489 1.00 52.11 H new ATOM 0 HE3 LYS A 55 16.189 24.962 -23.665 1.00 52.11 H new ATOM 0 HZ1 LYS A 55 18.310 25.504 -24.668 1.00 51.05 H new ATOM 0 HZ2 LYS A 55 18.420 25.627 -22.979 1.00 51.05 H new ATOM 0 HZ3 LYS A 55 19.087 24.285 -23.777 1.00 51.05 H new ATOM 864 N GLN A 56 13.215 22.019 -19.562 1.00 72.30 N ATOM 865 CA GLN A 56 11.851 21.714 -19.147 1.00 33.12 C ATOM 866 C GLN A 56 10.891 21.791 -20.330 1.00 64.20 C ATOM 867 O GLN A 56 11.065 22.612 -21.230 1.00 63.21 O ATOM 868 CB GLN A 56 11.402 22.679 -18.048 1.00 20.53 C ATOM 869 CG GLN A 56 11.140 24.090 -18.547 1.00 43.30 C ATOM 870 CD GLN A 56 11.517 25.149 -17.529 1.00 64.41 C ATOM 871 OE1 GLN A 56 12.489 24.995 -16.788 1.00 52.40 O ATOM 872 NE2 GLN A 56 10.749 26.231 -17.488 1.00 22.13 N ATOM 0 H GLN A 56 13.343 22.960 -19.934 1.00 72.30 H new ATOM 0 HA GLN A 56 11.836 20.696 -18.756 1.00 33.12 H new ATOM 0 HB2 GLN A 56 10.494 22.292 -17.585 1.00 20.53 H new ATOM 0 HB3 GLN A 56 12.166 22.713 -17.272 1.00 20.53 H new ATOM 0 HG2 GLN A 56 11.703 24.257 -19.465 1.00 43.30 H new ATOM 0 HG3 GLN A 56 10.084 24.192 -18.798 1.00 43.30 H new ATOM 0 HE21 GLN A 56 9.954 26.316 -18.121 1.00 22.13 H new ATOM 0 HE22 GLN A 56 10.954 26.977 -16.824 1.00 22.13 H new ATOM 881 N ALA A 57 9.879 20.930 -20.322 1.00 21.33 N ATOM 882 CA ALA A 57 8.891 20.901 -21.393 1.00 45.53 C ATOM 883 C ALA A 57 8.315 22.291 -21.646 1.00 25.33 C ATOM 884 O ALA A 57 8.393 23.184 -20.802 1.00 34.22 O ATOM 885 CB ALA A 57 7.778 19.919 -21.059 1.00 45.24 C ATOM 0 H ALA A 57 9.722 20.243 -19.585 1.00 21.33 H new ATOM 0 HA ALA A 57 9.389 20.571 -22.305 1.00 45.53 H new ATOM 0 HB1 ALA A 57 7.048 19.908 -21.868 1.00 45.24 H new ATOM 0 HB2 ALA A 57 8.198 18.921 -20.936 1.00 45.24 H new ATOM 0 HB3 ALA A 57 7.290 20.224 -20.133 1.00 45.24 H new ATOM 891 N PRO A 58 7.724 22.480 -22.835 1.00 24.12 N ATOM 892 CA PRO A 58 7.124 23.759 -23.226 1.00 30.23 C ATOM 893 C PRO A 58 5.857 24.070 -22.436 1.00 71.23 C ATOM 894 O PRO A 58 5.538 23.387 -21.463 1.00 13.34 O ATOM 895 CB PRO A 58 6.795 23.558 -24.707 1.00 42.22 C ATOM 896 CG PRO A 58 6.637 22.085 -24.864 1.00 45.21 C ATOM 897 CD PRO A 58 7.596 21.460 -23.889 1.00 22.20 C ATOM 0 HA PRO A 58 7.792 24.599 -23.034 1.00 30.23 H new ATOM 0 HB2 PRO A 58 5.883 24.086 -24.985 1.00 42.22 H new ATOM 0 HB3 PRO A 58 7.592 23.941 -25.345 1.00 42.22 H new ATOM 0 HG2 PRO A 58 5.612 21.778 -24.655 1.00 45.21 H new ATOM 0 HG3 PRO A 58 6.861 21.775 -25.885 1.00 45.21 H new ATOM 0 HD2 PRO A 58 7.211 20.520 -23.494 1.00 22.20 H new ATOM 0 HD3 PRO A 58 8.557 21.241 -24.355 1.00 22.20 H new ATOM 905 N ASP A 59 5.139 25.103 -22.862 1.00 72.13 N ATOM 906 CA ASP A 59 3.905 25.503 -22.196 1.00 0.23 C ATOM 907 C ASP A 59 2.742 24.615 -22.626 1.00 51.14 C ATOM 908 O ASP A 59 1.751 24.481 -21.908 1.00 4.23 O ATOM 909 CB ASP A 59 3.586 26.967 -22.503 1.00 1.21 C ATOM 910 CG ASP A 59 4.101 27.909 -21.432 1.00 60.12 C ATOM 911 OD1 ASP A 59 5.316 27.872 -21.143 1.00 53.13 O ATOM 912 OD2 ASP A 59 3.290 28.683 -20.884 1.00 14.33 O ATOM 0 H ASP A 59 5.390 25.679 -23.666 1.00 72.13 H new ATOM 0 HA ASP A 59 4.048 25.388 -21.122 1.00 0.23 H new ATOM 0 HB2 ASP A 59 4.026 27.238 -23.463 1.00 1.21 H new ATOM 0 HB3 ASP A 59 2.507 27.088 -22.601 1.00 1.21 H new ATOM 917 N TRP A 60 2.869 24.012 -23.803 1.00 10.22 N ATOM 918 CA TRP A 60 1.827 23.138 -24.330 1.00 24.43 C ATOM 919 C TRP A 60 2.083 21.687 -23.935 1.00 45.34 C ATOM 920 O TRP A 60 1.492 20.766 -24.500 1.00 14.21 O ATOM 921 CB TRP A 60 1.753 23.260 -25.853 1.00 35.45 C ATOM 922 CG TRP A 60 3.025 22.872 -26.543 1.00 22.33 C ATOM 923 CD1 TRP A 60 4.101 23.676 -26.791 1.00 31.33 C ATOM 924 CD2 TRP A 60 3.353 21.584 -27.075 1.00 62.20 C ATOM 925 NE1 TRP A 60 5.078 22.965 -27.445 1.00 50.12 N ATOM 926 CE2 TRP A 60 4.644 21.679 -27.631 1.00 2.14 C ATOM 927 CE3 TRP A 60 2.683 20.359 -27.135 1.00 23.14 C ATOM 928 CZ2 TRP A 60 5.275 20.596 -28.238 1.00 13.43 C ATOM 929 CZ3 TRP A 60 3.310 19.285 -27.738 1.00 3.33 C ATOM 930 CH2 TRP A 60 4.596 19.409 -28.282 1.00 54.21 C ATOM 0 H TRP A 60 3.683 24.112 -24.410 1.00 10.22 H new ATOM 0 HA TRP A 60 0.874 23.449 -23.901 1.00 24.43 H new ATOM 0 HB2 TRP A 60 0.942 22.632 -26.222 1.00 35.45 H new ATOM 0 HB3 TRP A 60 1.504 24.288 -26.116 1.00 35.45 H new ATOM 0 HD1 TRP A 60 4.173 24.717 -26.514 1.00 31.33 H new ATOM 0 HE1 TRP A 60 5.980 23.335 -27.744 1.00 50.12 H new ATOM 0 HE3 TRP A 60 1.693 20.253 -26.717 1.00 23.14 H new ATOM 0 HZ2 TRP A 60 6.265 20.690 -28.659 1.00 13.43 H new ATOM 0 HZ3 TRP A 60 2.801 18.334 -27.791 1.00 3.33 H new ATOM 0 HH2 TRP A 60 5.060 18.551 -28.745 1.00 54.21 H new ATOM 941 N LEU A 61 2.968 21.490 -22.964 1.00 51.21 N ATOM 942 CA LEU A 61 3.302 20.150 -22.494 1.00 1.21 C ATOM 943 C LEU A 61 2.847 19.950 -21.052 1.00 23.02 C ATOM 944 O LEU A 61 3.040 20.820 -20.203 1.00 44.12 O ATOM 945 CB LEU A 61 4.809 19.911 -22.603 1.00 70.03 C ATOM 946 CG LEU A 61 5.246 18.818 -23.580 1.00 11.24 C ATOM 947 CD1 LEU A 61 4.524 17.514 -23.279 1.00 53.11 C ATOM 948 CD2 LEU A 61 4.991 19.253 -25.015 1.00 72.35 C ATOM 0 H LEU A 61 3.467 22.241 -22.487 1.00 51.21 H new ATOM 0 HA LEU A 61 2.780 19.430 -23.124 1.00 1.21 H new ATOM 0 HB2 LEU A 61 5.285 20.846 -22.899 1.00 70.03 H new ATOM 0 HB3 LEU A 61 5.189 19.659 -21.613 1.00 70.03 H new ATOM 0 HG LEU A 61 6.316 18.653 -23.457 1.00 11.24 H new ATOM 0 HD11 LEU A 61 4.847 16.748 -23.984 1.00 53.11 H new ATOM 0 HD12 LEU A 61 4.758 17.195 -22.263 1.00 53.11 H new ATOM 0 HD13 LEU A 61 3.448 17.663 -23.374 1.00 53.11 H new ATOM 0 HD21 LEU A 61 5.308 18.463 -25.696 1.00 72.35 H new ATOM 0 HD22 LEU A 61 3.927 19.446 -25.153 1.00 72.35 H new ATOM 0 HD23 LEU A 61 5.555 20.162 -25.225 1.00 72.35 H new ATOM 960 N ALA A 62 2.244 18.797 -20.782 1.00 23.14 N ATOM 961 CA ALA A 62 1.766 18.480 -19.442 1.00 1.55 C ATOM 962 C ALA A 62 1.919 16.993 -19.141 1.00 51.30 C ATOM 963 O ALA A 62 2.267 16.205 -20.020 1.00 54.40 O ATOM 964 CB ALA A 62 0.314 18.906 -19.285 1.00 53.02 C ATOM 0 H ALA A 62 2.075 18.067 -21.474 1.00 23.14 H new ATOM 0 HA ALA A 62 2.375 19.033 -18.726 1.00 1.55 H new ATOM 0 HB1 ALA A 62 -0.030 18.663 -18.280 1.00 53.02 H new ATOM 0 HB2 ALA A 62 0.230 19.981 -19.447 1.00 53.02 H new ATOM 0 HB3 ALA A 62 -0.301 18.380 -20.015 1.00 53.02 H new ATOM 970 N ALA A 63 1.657 16.616 -17.894 1.00 4.53 N ATOM 971 CA ALA A 63 1.765 15.224 -17.478 1.00 72.51 C ATOM 972 C ALA A 63 0.924 14.955 -16.234 1.00 42.43 C ATOM 973 O ALA A 63 1.125 15.579 -15.193 1.00 12.12 O ATOM 974 CB ALA A 63 3.220 14.860 -17.223 1.00 32.44 C ATOM 0 H ALA A 63 1.368 17.256 -17.154 1.00 4.53 H new ATOM 0 HA ALA A 63 1.382 14.599 -18.285 1.00 72.51 H new ATOM 0 HB1 ALA A 63 3.285 13.817 -16.913 1.00 32.44 H new ATOM 0 HB2 ALA A 63 3.797 15.004 -18.137 1.00 32.44 H new ATOM 0 HB3 ALA A 63 3.622 15.498 -16.436 1.00 32.44 H new ATOM 980 N GLU A 64 -0.017 14.024 -16.351 1.00 55.34 N ATOM 981 CA GLU A 64 -0.889 13.676 -15.236 1.00 32.14 C ATOM 982 C GLU A 64 -0.530 12.304 -14.672 1.00 44.10 C ATOM 983 O GLU A 64 0.120 11.487 -15.325 1.00 50.44 O ATOM 984 CB GLU A 64 -2.353 13.689 -15.680 1.00 13.00 C ATOM 985 CG GLU A 64 -3.075 14.988 -15.361 1.00 65.21 C ATOM 986 CD GLU A 64 -2.734 16.099 -16.335 1.00 63.22 C ATOM 987 OE1 GLU A 64 -1.530 16.320 -16.585 1.00 20.44 O ATOM 988 OE2 GLU A 64 -3.670 16.747 -16.848 1.00 4.24 O ATOM 0 H GLU A 64 -0.195 13.497 -17.206 1.00 55.34 H new ATOM 0 HA GLU A 64 -0.748 14.421 -14.453 1.00 32.14 H new ATOM 0 HB2 GLU A 64 -2.399 13.512 -16.754 1.00 13.00 H new ATOM 0 HB3 GLU A 64 -2.877 12.864 -15.198 1.00 13.00 H new ATOM 0 HG2 GLU A 64 -4.151 14.814 -15.376 1.00 65.21 H new ATOM 0 HG3 GLU A 64 -2.817 15.304 -14.350 1.00 65.21 H new