USER MOD reduce.3.24.130724 H: found=0, std=0, add=460, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 458 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 1 GLY N :NH3+ -170:sc= -0.0415 (180deg=-0.122) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 4 ASN : amide:sc= -0.564 K(o=-0.56,f=-2.1!) USER MOD Single : A 5 MET CE :methyl 171:sc=-0.00107 (180deg=-0.0967) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 ASN : amide:sc= -0.0294 K(o=-0.029,f=-3.2!) USER MOD Single : A 13 TYR OH : rot -143:sc= 1.22 USER MOD Single : A 14 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 22 SER OG : rot -3:sc= 0.52 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 THR OG1 : rot -72:sc= 1.15 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 MET CE :methyl -137:sc= -0.576 (180deg=-2.38!) USER MOD Single : A 34 LYS NZ :NH3+ -108:sc= 1.13 (180deg=0.819) USER MOD Single : A 35 CYS SG : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 43 SER OG : rot 180:sc= -2.41! USER MOD Single : A 44 TYR OH : rot 180:sc= -0.604 USER MOD Single : A 45 ASN : amide:sc= -0.0791 X(o=-0.079,f=0) USER MOD Single : A 47 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 53 SER OG : rot 180:sc= 0.00243 USER MOD Single : A 54 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 55 TYR OH : rot 180:sc= 0 USER MOD Single : A 57 THR OG1 : rot 180:sc= -0.868 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -15.479 -0.607 10.289 1.00 0.00 N ATOM 2 CA GLY A 1 -15.625 0.738 9.681 1.00 0.00 C ATOM 3 C GLY A 1 -14.384 1.179 8.932 1.00 0.00 C ATOM 4 O GLY A 1 -14.475 1.952 7.981 1.00 0.00 O ATOM 0 H1 GLY A 1 -16.403 -0.931 10.641 1.00 0.00 H new ATOM 0 H2 GLY A 1 -15.127 -1.275 9.574 1.00 0.00 H new ATOM 0 H3 GLY A 1 -14.805 -0.559 11.080 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -16.474 0.733 8.998 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -15.849 1.463 10.463 1.00 0.00 H new ATOM 8 N SER A 2 -13.226 0.676 9.348 1.00 0.00 N ATOM 9 CA SER A 2 -11.953 1.102 8.780 1.00 0.00 C ATOM 10 C SER A 2 -11.671 0.432 7.431 1.00 0.00 C ATOM 11 O SER A 2 -10.591 -0.113 7.205 1.00 0.00 O ATOM 12 CB SER A 2 -10.827 0.798 9.767 1.00 0.00 C ATOM 13 OG SER A 2 -11.099 1.365 11.041 1.00 0.00 O ATOM 0 H SER A 2 -13.144 -0.030 10.080 1.00 0.00 H new ATOM 0 HA SER A 2 -12.008 2.176 8.600 1.00 0.00 H new ATOM 0 HB2 SER A 2 -10.705 -0.281 9.864 1.00 0.00 H new ATOM 0 HB3 SER A 2 -9.886 1.192 9.383 1.00 0.00 H new ATOM 0 HG SER A 2 -10.365 1.155 11.656 1.00 0.00 H new ATOM 19 N LEU A 3 -12.644 0.491 6.535 1.00 0.00 N ATOM 20 CA LEU A 3 -12.473 -0.001 5.179 1.00 0.00 C ATOM 21 C LEU A 3 -12.156 1.169 4.261 1.00 0.00 C ATOM 22 O LEU A 3 -12.676 2.268 4.464 1.00 0.00 O ATOM 23 CB LEU A 3 -13.735 -0.727 4.705 1.00 0.00 C ATOM 24 CG LEU A 3 -14.092 -1.990 5.490 1.00 0.00 C ATOM 25 CD1 LEU A 3 -15.371 -2.613 4.948 1.00 0.00 C ATOM 26 CD2 LEU A 3 -12.945 -2.990 5.439 1.00 0.00 C ATOM 0 H LEU A 3 -13.568 0.879 6.726 1.00 0.00 H new ATOM 0 HA LEU A 3 -11.649 -0.714 5.156 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -14.575 -0.035 4.759 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -13.609 -0.994 3.656 1.00 0.00 H new ATOM 0 HG LEU A 3 -14.261 -1.713 6.531 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -15.609 -3.510 5.519 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -16.190 -1.899 5.037 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -15.231 -2.876 3.900 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -13.215 -3.883 6.003 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -12.745 -3.262 4.403 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -12.052 -2.542 5.875 1.00 0.00 H new ATOM 38 N ASN A 4 -11.301 0.934 3.267 1.00 0.00 N ATOM 39 CA ASN A 4 -10.809 2.005 2.395 1.00 0.00 C ATOM 40 C ASN A 4 -10.011 3.005 3.215 1.00 0.00 C ATOM 41 O ASN A 4 -10.148 4.216 3.053 1.00 0.00 O ATOM 42 CB ASN A 4 -11.957 2.716 1.671 1.00 0.00 C ATOM 43 CG ASN A 4 -12.451 1.951 0.461 1.00 0.00 C ATOM 44 OD1 ASN A 4 -12.422 0.720 0.428 1.00 0.00 O ATOM 45 ND2 ASN A 4 -12.909 2.680 -0.545 1.00 0.00 N ATOM 0 H ASN A 4 -10.932 0.010 3.043 1.00 0.00 H new ATOM 0 HA ASN A 4 -10.168 1.556 1.637 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -12.784 2.861 2.366 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -11.626 3.706 1.359 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -13.256 2.224 -1.389 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -12.915 3.698 -0.476 1.00 0.00 H new ATOM 52 N MET A 5 -9.164 2.472 4.084 1.00 0.00 N ATOM 53 CA MET A 5 -8.400 3.280 5.025 1.00 0.00 C ATOM 54 C MET A 5 -7.249 3.994 4.328 1.00 0.00 C ATOM 55 O MET A 5 -6.366 3.351 3.762 1.00 0.00 O ATOM 56 CB MET A 5 -7.839 2.394 6.140 1.00 0.00 C ATOM 57 CG MET A 5 -7.130 3.172 7.236 1.00 0.00 C ATOM 58 SD MET A 5 -8.226 4.301 8.116 1.00 0.00 S ATOM 59 CE MET A 5 -7.060 5.119 9.203 1.00 0.00 C ATOM 0 H MET A 5 -8.987 1.470 4.157 1.00 0.00 H new ATOM 0 HA MET A 5 -9.072 4.027 5.447 1.00 0.00 H new ATOM 0 HB2 MET A 5 -8.654 1.821 6.582 1.00 0.00 H new ATOM 0 HB3 MET A 5 -7.143 1.676 5.707 1.00 0.00 H new ATOM 0 HG2 MET A 5 -6.692 2.471 7.947 1.00 0.00 H new ATOM 0 HG3 MET A 5 -6.308 3.739 6.799 1.00 0.00 H new ATOM 0 HE1 MET A 5 -7.551 5.956 9.699 1.00 0.00 H new ATOM 0 HE2 MET A 5 -6.703 4.412 9.952 1.00 0.00 H new ATOM 0 HE3 MET A 5 -6.216 5.487 8.620 1.00 0.00 H new ATOM 69 N PRO A 6 -7.243 5.330 4.357 1.00 0.00 N ATOM 70 CA PRO A 6 -6.149 6.125 3.811 1.00 0.00 C ATOM 71 C PRO A 6 -4.938 6.098 4.729 1.00 0.00 C ATOM 72 O PRO A 6 -5.037 6.416 5.916 1.00 0.00 O ATOM 73 CB PRO A 6 -6.720 7.546 3.724 1.00 0.00 C ATOM 74 CG PRO A 6 -8.164 7.437 4.105 1.00 0.00 C ATOM 75 CD PRO A 6 -8.301 6.179 4.910 1.00 0.00 C ATOM 0 HA PRO A 6 -5.809 5.745 2.848 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -6.190 8.221 4.396 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -6.612 7.949 2.717 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -8.478 8.305 4.685 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -8.797 7.401 3.218 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -8.159 6.362 5.975 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -9.286 5.728 4.792 1.00 0.00 H new ATOM 83 N ALA A 7 -3.799 5.720 4.180 1.00 0.00 N ATOM 84 CA ALA A 7 -2.587 5.580 4.968 1.00 0.00 C ATOM 85 C ALA A 7 -1.379 6.073 4.189 1.00 0.00 C ATOM 86 O ALA A 7 -1.311 5.926 2.969 1.00 0.00 O ATOM 87 CB ALA A 7 -2.394 4.138 5.408 1.00 0.00 C ATOM 0 H ALA A 7 -3.687 5.504 3.190 1.00 0.00 H new ATOM 0 HA ALA A 7 -2.689 6.196 5.861 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -1.480 4.056 5.997 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -3.245 3.825 6.013 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -2.318 3.497 4.530 1.00 0.00 H new ATOM 93 N TYR A 8 -0.432 6.650 4.906 1.00 0.00 N ATOM 94 CA TYR A 8 0.730 7.286 4.301 1.00 0.00 C ATOM 95 C TYR A 8 1.848 6.272 4.084 1.00 0.00 C ATOM 96 O TYR A 8 2.160 5.487 4.969 1.00 0.00 O ATOM 97 CB TYR A 8 1.215 8.421 5.207 1.00 0.00 C ATOM 98 CG TYR A 8 0.101 9.341 5.664 1.00 0.00 C ATOM 99 CD1 TYR A 8 -0.855 9.821 4.769 1.00 0.00 C ATOM 100 CD2 TYR A 8 -0.007 9.713 6.998 1.00 0.00 C ATOM 101 CE1 TYR A 8 -1.877 10.647 5.194 1.00 0.00 C ATOM 102 CE2 TYR A 8 -1.028 10.538 7.429 1.00 0.00 C ATOM 103 CZ TYR A 8 -1.960 11.003 6.523 1.00 0.00 C ATOM 104 OH TYR A 8 -2.987 11.821 6.945 1.00 0.00 O ATOM 0 H TYR A 8 -0.444 6.692 5.925 1.00 0.00 H new ATOM 0 HA TYR A 8 0.447 7.691 3.329 1.00 0.00 H new ATOM 0 HB2 TYR A 8 1.706 7.994 6.082 1.00 0.00 H new ATOM 0 HB3 TYR A 8 1.965 9.006 4.675 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -0.795 9.542 3.727 1.00 0.00 H new ATOM 0 HD2 TYR A 8 0.720 9.351 7.710 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -2.608 11.012 4.488 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -1.097 10.818 8.470 1.00 0.00 H new ATOM 0 HH TYR A 8 -2.905 11.978 7.909 1.00 0.00 H new ATOM 114 N VAL A 9 2.448 6.288 2.908 1.00 0.00 N ATOM 115 CA VAL A 9 3.490 5.325 2.577 1.00 0.00 C ATOM 116 C VAL A 9 4.735 5.523 3.437 1.00 0.00 C ATOM 117 O VAL A 9 5.271 6.630 3.536 1.00 0.00 O ATOM 118 CB VAL A 9 3.877 5.401 1.090 1.00 0.00 C ATOM 119 CG1 VAL A 9 5.017 4.444 0.784 1.00 0.00 C ATOM 120 CG2 VAL A 9 2.682 5.092 0.209 1.00 0.00 C ATOM 0 H VAL A 9 2.235 6.954 2.166 1.00 0.00 H new ATOM 0 HA VAL A 9 3.076 4.338 2.784 1.00 0.00 H new ATOM 0 HB VAL A 9 4.210 6.417 0.878 1.00 0.00 H new ATOM 0 HG11 VAL A 9 5.276 4.513 -0.273 1.00 0.00 H new ATOM 0 HG12 VAL A 9 5.885 4.707 1.388 1.00 0.00 H new ATOM 0 HG13 VAL A 9 4.709 3.425 1.017 1.00 0.00 H new ATOM 0 HG21 VAL A 9 2.977 5.151 -0.839 1.00 0.00 H new ATOM 0 HG22 VAL A 9 2.319 4.088 0.427 1.00 0.00 H new ATOM 0 HG23 VAL A 9 1.890 5.815 0.404 1.00 0.00 H new ATOM 130 N LYS A 10 5.178 4.432 4.054 1.00 0.00 N ATOM 131 CA LYS A 10 6.375 4.430 4.891 1.00 0.00 C ATOM 132 C LYS A 10 7.622 4.655 4.047 1.00 0.00 C ATOM 133 O LYS A 10 8.337 5.641 4.216 1.00 0.00 O ATOM 134 CB LYS A 10 6.516 3.089 5.623 1.00 0.00 C ATOM 135 CG LYS A 10 5.524 2.866 6.747 1.00 0.00 C ATOM 136 CD LYS A 10 6.021 3.447 8.060 1.00 0.00 C ATOM 137 CE LYS A 10 5.099 3.074 9.208 1.00 0.00 C ATOM 138 NZ LYS A 10 5.643 3.511 10.519 1.00 0.00 N ATOM 0 H LYS A 10 4.718 3.524 3.988 1.00 0.00 H new ATOM 0 HA LYS A 10 6.273 5.238 5.616 1.00 0.00 H new ATOM 0 HB2 LYS A 10 6.407 2.283 4.897 1.00 0.00 H new ATOM 0 HB3 LYS A 10 7.525 3.018 6.029 1.00 0.00 H new ATOM 0 HG2 LYS A 10 4.569 3.322 6.485 1.00 0.00 H new ATOM 0 HG3 LYS A 10 5.344 1.798 6.867 1.00 0.00 H new ATOM 0 HD2 LYS A 10 7.027 3.082 8.265 1.00 0.00 H new ATOM 0 HD3 LYS A 10 6.086 4.532 7.980 1.00 0.00 H new ATOM 0 HE2 LYS A 10 4.121 3.529 9.051 1.00 0.00 H new ATOM 0 HE3 LYS A 10 4.950 1.994 9.218 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 4.985 3.238 11.276 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 6.565 3.057 10.681 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 5.761 4.544 10.519 1.00 0.00 H new ATOM 152 N PHE A 11 7.863 3.725 3.132 1.00 0.00 N ATOM 153 CA PHE A 11 9.066 3.737 2.308 1.00 0.00 C ATOM 154 C PHE A 11 8.692 3.403 0.875 1.00 0.00 C ATOM 155 O PHE A 11 7.637 2.813 0.633 1.00 0.00 O ATOM 156 CB PHE A 11 10.092 2.714 2.819 1.00 0.00 C ATOM 157 CG PHE A 11 10.419 2.850 4.281 1.00 0.00 C ATOM 158 CD1 PHE A 11 11.252 3.860 4.728 1.00 0.00 C ATOM 159 CD2 PHE A 11 9.883 1.967 5.207 1.00 0.00 C ATOM 160 CE1 PHE A 11 11.549 3.987 6.073 1.00 0.00 C ATOM 161 CE2 PHE A 11 10.176 2.089 6.551 1.00 0.00 C ATOM 162 CZ PHE A 11 11.010 3.100 6.985 1.00 0.00 C ATOM 0 H PHE A 11 7.234 2.945 2.940 1.00 0.00 H new ATOM 0 HA PHE A 11 9.514 4.729 2.359 1.00 0.00 H new ATOM 0 HB2 PHE A 11 9.710 1.710 2.635 1.00 0.00 H new ATOM 0 HB3 PHE A 11 11.010 2.817 2.241 1.00 0.00 H new ATOM 0 HD1 PHE A 11 11.675 4.557 4.019 1.00 0.00 H new ATOM 0 HD2 PHE A 11 9.229 1.175 4.873 1.00 0.00 H new ATOM 0 HE1 PHE A 11 12.202 4.779 6.410 1.00 0.00 H new ATOM 0 HE2 PHE A 11 9.753 1.394 7.262 1.00 0.00 H new ATOM 0 HZ PHE A 11 11.241 3.197 8.036 1.00 0.00 H new ATOM 172 N ASN A 12 9.543 3.772 -0.071 1.00 0.00 N ATOM 173 CA ASN A 12 9.267 3.488 -1.470 1.00 0.00 C ATOM 174 C ASN A 12 9.301 1.988 -1.730 1.00 0.00 C ATOM 175 O ASN A 12 10.226 1.288 -1.313 1.00 0.00 O ATOM 176 CB ASN A 12 10.244 4.206 -2.415 1.00 0.00 C ATOM 177 CG ASN A 12 11.695 3.789 -2.238 1.00 0.00 C ATOM 178 OD1 ASN A 12 12.184 3.608 -1.122 1.00 0.00 O ATOM 179 ND2 ASN A 12 12.392 3.616 -3.352 1.00 0.00 N ATOM 0 H ASN A 12 10.420 4.263 0.102 1.00 0.00 H new ATOM 0 HA ASN A 12 8.267 3.869 -1.678 1.00 0.00 H new ATOM 0 HB2 ASN A 12 9.945 4.013 -3.445 1.00 0.00 H new ATOM 0 HB3 ASN A 12 10.164 5.281 -2.255 1.00 0.00 H new ATOM 0 HD21 ASN A 12 13.368 3.323 -3.303 1.00 0.00 H new ATOM 0 HD22 ASN A 12 11.953 3.776 -4.259 1.00 0.00 H new ATOM 186 N TYR A 13 8.277 1.506 -2.403 1.00 0.00 N ATOM 187 CA TYR A 13 8.181 0.102 -2.757 1.00 0.00 C ATOM 188 C TYR A 13 7.995 -0.018 -4.257 1.00 0.00 C ATOM 189 O TYR A 13 6.955 0.361 -4.786 1.00 0.00 O ATOM 190 CB TYR A 13 7.013 -0.564 -2.015 1.00 0.00 C ATOM 191 CG TYR A 13 6.753 -1.997 -2.433 1.00 0.00 C ATOM 192 CD1 TYR A 13 7.603 -3.023 -2.042 1.00 0.00 C ATOM 193 CD2 TYR A 13 5.650 -2.322 -3.213 1.00 0.00 C ATOM 194 CE1 TYR A 13 7.364 -4.331 -2.422 1.00 0.00 C ATOM 195 CE2 TYR A 13 5.404 -3.626 -3.595 1.00 0.00 C ATOM 196 CZ TYR A 13 6.262 -4.627 -3.196 1.00 0.00 C ATOM 197 OH TYR A 13 6.021 -5.927 -3.579 1.00 0.00 O ATOM 0 H TYR A 13 7.490 2.072 -2.720 1.00 0.00 H new ATOM 0 HA TYR A 13 9.098 -0.408 -2.463 1.00 0.00 H new ATOM 0 HB2 TYR A 13 7.216 -0.540 -0.944 1.00 0.00 H new ATOM 0 HB3 TYR A 13 6.109 0.022 -2.182 1.00 0.00 H new ATOM 0 HD1 TYR A 13 8.464 -2.796 -1.431 1.00 0.00 H new ATOM 0 HD2 TYR A 13 4.973 -1.541 -3.526 1.00 0.00 H new ATOM 0 HE1 TYR A 13 8.037 -5.117 -2.114 1.00 0.00 H new ATOM 0 HE2 TYR A 13 4.543 -3.860 -4.204 1.00 0.00 H new ATOM 0 HH TYR A 13 5.660 -5.938 -4.490 1.00 0.00 H new ATOM 207 N MET A 14 9.004 -0.525 -4.939 1.00 0.00 N ATOM 208 CA MET A 14 8.967 -0.616 -6.389 1.00 0.00 C ATOM 209 C MET A 14 8.223 -1.872 -6.821 1.00 0.00 C ATOM 210 O MET A 14 8.675 -2.994 -6.580 1.00 0.00 O ATOM 211 CB MET A 14 10.389 -0.621 -6.959 1.00 0.00 C ATOM 212 CG MET A 14 10.446 -0.502 -8.473 1.00 0.00 C ATOM 213 SD MET A 14 9.779 1.066 -9.067 1.00 0.00 S ATOM 214 CE MET A 14 10.095 0.915 -10.825 1.00 0.00 C ATOM 0 H MET A 14 9.860 -0.881 -4.514 1.00 0.00 H new ATOM 0 HA MET A 14 8.438 0.254 -6.778 1.00 0.00 H new ATOM 0 HB2 MET A 14 10.949 0.203 -6.518 1.00 0.00 H new ATOM 0 HB3 MET A 14 10.887 -1.542 -6.658 1.00 0.00 H new ATOM 0 HG2 MET A 14 11.480 -0.602 -8.804 1.00 0.00 H new ATOM 0 HG3 MET A 14 9.887 -1.324 -8.920 1.00 0.00 H new ATOM 0 HE1 MET A 14 9.739 1.809 -11.337 1.00 0.00 H new ATOM 0 HE2 MET A 14 11.166 0.803 -10.994 1.00 0.00 H new ATOM 0 HE3 MET A 14 9.573 0.041 -11.215 1.00 0.00 H new ATOM 224 N ALA A 15 7.078 -1.673 -7.444 1.00 0.00 N ATOM 225 CA ALA A 15 6.264 -2.779 -7.910 1.00 0.00 C ATOM 226 C ALA A 15 6.384 -2.921 -9.417 1.00 0.00 C ATOM 227 O ALA A 15 5.974 -2.041 -10.172 1.00 0.00 O ATOM 228 CB ALA A 15 4.813 -2.584 -7.514 1.00 0.00 C ATOM 0 H ALA A 15 6.689 -0.751 -7.640 1.00 0.00 H new ATOM 0 HA ALA A 15 6.627 -3.693 -7.440 1.00 0.00 H new ATOM 0 HB1 ALA A 15 4.221 -3.426 -7.874 1.00 0.00 H new ATOM 0 HB2 ALA A 15 4.737 -2.525 -6.428 1.00 0.00 H new ATOM 0 HB3 ALA A 15 4.436 -1.661 -7.955 1.00 0.00 H new ATOM 234 N GLU A 16 6.957 -4.030 -9.842 1.00 0.00 N ATOM 235 CA GLU A 16 7.194 -4.275 -11.254 1.00 0.00 C ATOM 236 C GLU A 16 6.247 -5.353 -11.769 1.00 0.00 C ATOM 237 O GLU A 16 6.559 -6.078 -12.715 1.00 0.00 O ATOM 238 CB GLU A 16 8.656 -4.674 -11.461 1.00 0.00 C ATOM 239 CG GLU A 16 9.627 -3.643 -10.902 1.00 0.00 C ATOM 240 CD GLU A 16 11.077 -4.046 -11.046 1.00 0.00 C ATOM 241 OE1 GLU A 16 11.523 -4.946 -10.307 1.00 0.00 O ATOM 242 OE2 GLU A 16 11.781 -3.454 -11.895 1.00 0.00 O ATOM 0 H GLU A 16 7.269 -4.781 -9.226 1.00 0.00 H new ATOM 0 HA GLU A 16 6.999 -3.365 -11.822 1.00 0.00 H new ATOM 0 HB2 GLU A 16 8.838 -5.636 -10.982 1.00 0.00 H new ATOM 0 HB3 GLU A 16 8.846 -4.807 -12.526 1.00 0.00 H new ATOM 0 HG2 GLU A 16 9.469 -2.692 -11.411 1.00 0.00 H new ATOM 0 HG3 GLU A 16 9.406 -3.480 -9.847 1.00 0.00 H new ATOM 249 N ARG A 17 5.079 -5.437 -11.142 1.00 0.00 N ATOM 250 CA ARG A 17 4.044 -6.378 -11.549 1.00 0.00 C ATOM 251 C ARG A 17 2.668 -5.758 -11.320 1.00 0.00 C ATOM 252 O ARG A 17 2.507 -4.922 -10.431 1.00 0.00 O ATOM 253 CB ARG A 17 4.189 -7.695 -10.786 1.00 0.00 C ATOM 254 CG ARG A 17 3.293 -8.804 -11.303 1.00 0.00 C ATOM 255 CD ARG A 17 3.950 -10.163 -11.153 1.00 0.00 C ATOM 256 NE ARG A 17 5.194 -10.243 -11.920 1.00 0.00 N ATOM 257 CZ ARG A 17 5.305 -10.845 -13.104 1.00 0.00 C ATOM 258 NH1 ARG A 17 4.250 -11.421 -13.666 1.00 0.00 N ATOM 259 NH2 ARG A 17 6.475 -10.858 -13.731 1.00 0.00 N ATOM 0 H ARG A 17 4.824 -4.858 -10.342 1.00 0.00 H new ATOM 0 HA ARG A 17 4.154 -6.596 -12.611 1.00 0.00 H new ATOM 0 HB2 ARG A 17 5.227 -8.024 -10.841 1.00 0.00 H new ATOM 0 HB3 ARG A 17 3.965 -7.521 -9.734 1.00 0.00 H new ATOM 0 HG2 ARG A 17 2.348 -8.793 -10.760 1.00 0.00 H new ATOM 0 HG3 ARG A 17 3.059 -8.625 -12.353 1.00 0.00 H new ATOM 0 HD2 ARG A 17 4.157 -10.354 -10.100 1.00 0.00 H new ATOM 0 HD3 ARG A 17 3.263 -10.940 -11.489 1.00 0.00 H new ATOM 0 HE ARG A 17 6.029 -9.811 -11.523 1.00 0.00 H new ATOM 0 HH11 ARG A 17 3.347 -11.405 -13.192 1.00 0.00 H new ATOM 0 HH12 ARG A 17 4.342 -11.880 -14.572 1.00 0.00 H new ATOM 0 HH21 ARG A 17 7.286 -10.408 -13.307 1.00 0.00 H new ATOM 0 HH22 ARG A 17 6.563 -11.318 -14.637 1.00 0.00 H new ATOM 273 N GLU A 18 1.690 -6.176 -12.116 1.00 0.00 N ATOM 274 CA GLU A 18 0.382 -5.521 -12.152 1.00 0.00 C ATOM 275 C GLU A 18 -0.399 -5.713 -10.854 1.00 0.00 C ATOM 276 O GLU A 18 -1.151 -4.830 -10.445 1.00 0.00 O ATOM 277 CB GLU A 18 -0.458 -6.037 -13.325 1.00 0.00 C ATOM 278 CG GLU A 18 0.333 -6.274 -14.598 1.00 0.00 C ATOM 279 CD GLU A 18 0.804 -7.709 -14.723 1.00 0.00 C ATOM 280 OE1 GLU A 18 1.702 -8.116 -13.960 1.00 0.00 O ATOM 281 OE2 GLU A 18 0.252 -8.441 -15.571 1.00 0.00 O ATOM 0 H GLU A 18 1.777 -6.970 -12.750 1.00 0.00 H new ATOM 0 HA GLU A 18 0.576 -4.456 -12.280 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -0.939 -6.970 -13.030 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -1.252 -5.320 -13.532 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -0.285 -6.020 -15.460 1.00 0.00 H new ATOM 0 HG3 GLU A 18 1.195 -5.608 -14.617 1.00 0.00 H new ATOM 288 N ASP A 19 -0.224 -6.862 -10.212 1.00 0.00 N ATOM 289 CA ASP A 19 -0.955 -7.168 -8.980 1.00 0.00 C ATOM 290 C ASP A 19 -0.266 -6.549 -7.769 1.00 0.00 C ATOM 291 O ASP A 19 -0.681 -6.753 -6.630 1.00 0.00 O ATOM 292 CB ASP A 19 -1.110 -8.684 -8.790 1.00 0.00 C ATOM 293 CG ASP A 19 0.212 -9.420 -8.701 1.00 0.00 C ATOM 294 OD1 ASP A 19 0.813 -9.693 -9.759 1.00 0.00 O ATOM 295 OD2 ASP A 19 0.646 -9.750 -7.578 1.00 0.00 O ATOM 0 H ASP A 19 0.414 -7.596 -10.519 1.00 0.00 H new ATOM 0 HA ASP A 19 -1.950 -6.732 -9.070 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -1.683 -8.872 -7.882 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -1.687 -9.089 -9.621 1.00 0.00 H new ATOM 300 N GLU A 20 0.776 -5.780 -8.026 1.00 0.00 N ATOM 301 CA GLU A 20 1.493 -5.078 -6.976 1.00 0.00 C ATOM 302 C GLU A 20 1.308 -3.572 -7.124 1.00 0.00 C ATOM 303 O GLU A 20 1.071 -3.075 -8.224 1.00 0.00 O ATOM 304 CB GLU A 20 2.978 -5.424 -7.023 1.00 0.00 C ATOM 305 CG GLU A 20 3.288 -6.840 -6.587 1.00 0.00 C ATOM 306 CD GLU A 20 4.746 -7.188 -6.778 1.00 0.00 C ATOM 307 OE1 GLU A 20 5.607 -6.540 -6.145 1.00 0.00 O ATOM 308 OE2 GLU A 20 5.045 -8.103 -7.571 1.00 0.00 O ATOM 0 H GLU A 20 1.148 -5.624 -8.963 1.00 0.00 H new ATOM 0 HA GLU A 20 1.088 -5.392 -6.014 1.00 0.00 H new ATOM 0 HB2 GLU A 20 3.344 -5.278 -8.039 1.00 0.00 H new ATOM 0 HB3 GLU A 20 3.524 -4.729 -6.385 1.00 0.00 H new ATOM 0 HG2 GLU A 20 3.021 -6.962 -5.537 1.00 0.00 H new ATOM 0 HG3 GLU A 20 2.672 -7.537 -7.155 1.00 0.00 H new ATOM 315 N LEU A 21 1.415 -2.854 -6.021 1.00 0.00 N ATOM 316 CA LEU A 21 1.274 -1.409 -6.047 1.00 0.00 C ATOM 317 C LEU A 21 2.586 -0.757 -5.622 1.00 0.00 C ATOM 318 O LEU A 21 3.067 -0.985 -4.512 1.00 0.00 O ATOM 319 CB LEU A 21 0.136 -0.984 -5.116 1.00 0.00 C ATOM 320 CG LEU A 21 -0.591 0.303 -5.489 1.00 0.00 C ATOM 321 CD1 LEU A 21 -1.722 0.567 -4.508 1.00 0.00 C ATOM 322 CD2 LEU A 21 0.361 1.490 -5.542 1.00 0.00 C ATOM 0 H LEU A 21 1.599 -3.246 -5.098 1.00 0.00 H new ATOM 0 HA LEU A 21 1.035 -1.084 -7.060 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -0.595 -1.792 -5.077 1.00 0.00 H new ATOM 0 HB3 LEU A 21 0.540 -0.871 -4.110 1.00 0.00 H new ATOM 0 HG LEU A 21 -1.009 0.176 -6.487 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -2.235 1.489 -4.783 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -2.428 -0.263 -4.535 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -1.315 0.665 -3.502 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -0.193 2.389 -5.811 1.00 0.00 H new ATOM 0 HD22 LEU A 21 0.825 1.628 -4.565 1.00 0.00 H new ATOM 0 HD23 LEU A 21 1.134 1.304 -6.288 1.00 0.00 H new ATOM 334 N SER A 22 3.173 0.039 -6.508 1.00 0.00 N ATOM 335 CA SER A 22 4.427 0.704 -6.200 1.00 0.00 C ATOM 336 C SER A 22 4.167 1.935 -5.336 1.00 0.00 C ATOM 337 O SER A 22 3.542 2.898 -5.777 1.00 0.00 O ATOM 338 CB SER A 22 5.169 1.078 -7.479 1.00 0.00 C ATOM 339 OG SER A 22 6.525 1.396 -7.214 1.00 0.00 O ATOM 0 H SER A 22 2.802 0.237 -7.437 1.00 0.00 H new ATOM 0 HA SER A 22 5.060 0.017 -5.639 1.00 0.00 H new ATOM 0 HB2 SER A 22 5.119 0.250 -8.186 1.00 0.00 H new ATOM 0 HB3 SER A 22 4.679 1.930 -7.950 1.00 0.00 H new ATOM 0 HG SER A 22 6.689 1.350 -6.249 1.00 0.00 H new ATOM 345 N LEU A 23 4.642 1.880 -4.100 1.00 0.00 N ATOM 346 CA LEU A 23 4.376 2.925 -3.120 1.00 0.00 C ATOM 347 C LEU A 23 5.499 3.955 -3.097 1.00 0.00 C ATOM 348 O LEU A 23 6.654 3.635 -3.379 1.00 0.00 O ATOM 349 CB LEU A 23 4.205 2.309 -1.727 1.00 0.00 C ATOM 350 CG LEU A 23 3.110 1.248 -1.608 1.00 0.00 C ATOM 351 CD1 LEU A 23 2.997 0.761 -0.173 1.00 0.00 C ATOM 352 CD2 LEU A 23 1.779 1.801 -2.090 1.00 0.00 C ATOM 0 H LEU A 23 5.219 1.116 -3.749 1.00 0.00 H new ATOM 0 HA LEU A 23 3.454 3.431 -3.407 1.00 0.00 H new ATOM 0 HB2 LEU A 23 5.153 1.863 -1.427 1.00 0.00 H new ATOM 0 HB3 LEU A 23 3.990 3.109 -1.019 1.00 0.00 H new ATOM 0 HG LEU A 23 3.379 0.401 -2.239 1.00 0.00 H new ATOM 0 HD11 LEU A 23 2.213 0.006 -0.106 1.00 0.00 H new ATOM 0 HD12 LEU A 23 3.947 0.327 0.140 1.00 0.00 H new ATOM 0 HD13 LEU A 23 2.750 1.600 0.478 1.00 0.00 H new ATOM 0 HD21 LEU A 23 1.011 1.033 -1.998 1.00 0.00 H new ATOM 0 HD22 LEU A 23 1.503 2.664 -1.484 1.00 0.00 H new ATOM 0 HD23 LEU A 23 1.867 2.103 -3.134 1.00 0.00 H new ATOM 364 N ILE A 24 5.153 5.186 -2.739 1.00 0.00 N ATOM 365 CA ILE A 24 6.109 6.282 -2.689 1.00 0.00 C ATOM 366 C ILE A 24 6.099 6.913 -1.312 1.00 0.00 C ATOM 367 O ILE A 24 5.052 7.368 -0.845 1.00 0.00 O ATOM 368 CB ILE A 24 5.769 7.379 -3.721 1.00 0.00 C ATOM 369 CG1 ILE A 24 5.880 6.835 -5.146 1.00 0.00 C ATOM 370 CG2 ILE A 24 6.657 8.607 -3.517 1.00 0.00 C ATOM 371 CD1 ILE A 24 7.267 6.357 -5.508 1.00 0.00 C ATOM 0 H ILE A 24 4.204 5.451 -2.476 1.00 0.00 H new ATOM 0 HA ILE A 24 7.090 5.867 -2.918 1.00 0.00 H new ATOM 0 HB ILE A 24 4.736 7.690 -3.567 1.00 0.00 H new ATOM 0 HG12 ILE A 24 5.178 6.010 -5.266 1.00 0.00 H new ATOM 0 HG13 ILE A 24 5.579 7.614 -5.847 1.00 0.00 H new ATOM 0 HG21 ILE A 24 6.401 9.368 -4.254 1.00 0.00 H new ATOM 0 HG22 ILE A 24 6.501 9.006 -2.515 1.00 0.00 H new ATOM 0 HG23 ILE A 24 7.703 8.324 -3.636 1.00 0.00 H new ATOM 0 HD11 ILE A 24 7.268 5.986 -6.533 1.00 0.00 H new ATOM 0 HD12 ILE A 24 7.971 7.184 -5.421 1.00 0.00 H new ATOM 0 HD13 ILE A 24 7.564 5.556 -4.831 1.00 0.00 H new ATOM 383 N LYS A 25 7.251 6.942 -0.666 1.00 0.00 N ATOM 384 CA LYS A 25 7.372 7.587 0.633 1.00 0.00 C ATOM 385 C LYS A 25 6.897 9.032 0.527 1.00 0.00 C ATOM 386 O LYS A 25 7.418 9.816 -0.268 1.00 0.00 O ATOM 387 CB LYS A 25 8.822 7.546 1.129 1.00 0.00 C ATOM 388 CG LYS A 25 9.031 8.274 2.449 1.00 0.00 C ATOM 389 CD LYS A 25 10.496 8.324 2.849 1.00 0.00 C ATOM 390 CE LYS A 25 11.335 9.057 1.815 1.00 0.00 C ATOM 391 NZ LYS A 25 12.730 9.261 2.281 1.00 0.00 N ATOM 0 H LYS A 25 8.115 6.528 -1.017 1.00 0.00 H new ATOM 0 HA LYS A 25 6.752 7.050 1.351 1.00 0.00 H new ATOM 0 HB2 LYS A 25 9.130 6.507 1.243 1.00 0.00 H new ATOM 0 HB3 LYS A 25 9.470 7.989 0.372 1.00 0.00 H new ATOM 0 HG2 LYS A 25 8.643 9.289 2.368 1.00 0.00 H new ATOM 0 HG3 LYS A 25 8.459 7.776 3.232 1.00 0.00 H new ATOM 0 HD2 LYS A 25 10.593 8.820 3.815 1.00 0.00 H new ATOM 0 HD3 LYS A 25 10.875 7.309 2.972 1.00 0.00 H new ATOM 0 HE2 LYS A 25 11.342 8.490 0.884 1.00 0.00 H new ATOM 0 HE3 LYS A 25 10.880 10.023 1.596 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 13.271 9.764 1.549 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 12.725 9.824 3.156 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 13.173 8.338 2.466 1.00 0.00 H new ATOM 405 N GLY A 26 5.896 9.372 1.317 1.00 0.00 N ATOM 406 CA GLY A 26 5.349 10.707 1.268 1.00 0.00 C ATOM 407 C GLY A 26 3.922 10.735 0.757 1.00 0.00 C ATOM 408 O GLY A 26 3.172 11.669 1.047 1.00 0.00 O ATOM 0 H GLY A 26 5.452 8.748 1.991 1.00 0.00 H new ATOM 0 HA2 GLY A 26 5.382 11.146 2.265 1.00 0.00 H new ATOM 0 HA3 GLY A 26 5.973 11.328 0.625 1.00 0.00 H new ATOM 412 N THR A 27 3.539 9.715 -0.001 1.00 0.00 N ATOM 413 CA THR A 27 2.204 9.667 -0.587 1.00 0.00 C ATOM 414 C THR A 27 1.238 8.900 0.314 1.00 0.00 C ATOM 415 O THR A 27 1.619 8.428 1.387 1.00 0.00 O ATOM 416 CB THR A 27 2.222 9.034 -1.994 1.00 0.00 C ATOM 417 OG1 THR A 27 2.716 7.689 -1.938 1.00 0.00 O ATOM 418 CG2 THR A 27 3.087 9.855 -2.937 1.00 0.00 C ATOM 0 H THR A 27 4.130 8.914 -0.224 1.00 0.00 H new ATOM 0 HA THR A 27 1.859 10.697 -0.680 1.00 0.00 H new ATOM 0 HB THR A 27 1.199 9.020 -2.369 1.00 0.00 H new ATOM 0 HG1 THR A 27 3.681 7.702 -1.770 1.00 0.00 H new ATOM 0 HG21 THR A 27 3.088 9.394 -3.925 1.00 0.00 H new ATOM 0 HG22 THR A 27 2.687 10.867 -3.009 1.00 0.00 H new ATOM 0 HG23 THR A 27 4.107 9.894 -2.554 1.00 0.00 H new ATOM 426 N LYS A 28 -0.005 8.773 -0.126 1.00 0.00 N ATOM 427 CA LYS A 28 -1.034 8.124 0.666 1.00 0.00 C ATOM 428 C LYS A 28 -1.834 7.157 -0.199 1.00 0.00 C ATOM 429 O LYS A 28 -2.190 7.485 -1.332 1.00 0.00 O ATOM 430 CB LYS A 28 -1.961 9.181 1.260 1.00 0.00 C ATOM 431 CG LYS A 28 -3.021 8.624 2.192 1.00 0.00 C ATOM 432 CD LYS A 28 -4.114 9.645 2.472 1.00 0.00 C ATOM 433 CE LYS A 28 -4.946 9.934 1.230 1.00 0.00 C ATOM 434 NZ LYS A 28 -6.010 10.940 1.490 1.00 0.00 N ATOM 0 H LYS A 28 -0.325 9.114 -1.033 1.00 0.00 H new ATOM 0 HA LYS A 28 -0.563 7.562 1.472 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -1.361 9.910 1.804 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -2.452 9.716 0.447 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -3.462 7.731 1.750 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -2.558 8.320 3.130 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -4.762 9.275 3.266 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -3.664 10.570 2.832 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -4.295 10.294 0.434 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -5.401 9.009 0.876 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -6.551 11.106 0.618 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -6.648 10.587 2.232 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -5.576 11.832 1.803 1.00 0.00 H new ATOM 448 N VAL A 29 -2.113 5.970 0.328 1.00 0.00 N ATOM 449 CA VAL A 29 -2.862 4.970 -0.423 1.00 0.00 C ATOM 450 C VAL A 29 -4.176 4.637 0.274 1.00 0.00 C ATOM 451 O VAL A 29 -4.377 4.986 1.438 1.00 0.00 O ATOM 452 CB VAL A 29 -2.049 3.669 -0.635 1.00 0.00 C ATOM 453 CG1 VAL A 29 -0.628 4.003 -1.062 1.00 0.00 C ATOM 454 CG2 VAL A 29 -2.052 2.793 0.617 1.00 0.00 C ATOM 0 H VAL A 29 -1.834 5.678 1.265 1.00 0.00 H new ATOM 0 HA VAL A 29 -3.069 5.406 -1.400 1.00 0.00 H new ATOM 0 HB VAL A 29 -2.528 3.097 -1.429 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -0.066 3.081 -1.208 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -0.651 4.566 -1.995 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -0.147 4.602 -0.289 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -1.472 1.889 0.430 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -1.609 3.343 1.447 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -3.077 2.520 0.868 1.00 0.00 H new ATOM 464 N ILE A 30 -5.065 3.976 -0.454 1.00 0.00 N ATOM 465 CA ILE A 30 -6.362 3.578 0.073 1.00 0.00 C ATOM 466 C ILE A 30 -6.381 2.079 0.355 1.00 0.00 C ATOM 467 O ILE A 30 -6.446 1.275 -0.570 1.00 0.00 O ATOM 468 CB ILE A 30 -7.484 3.909 -0.936 1.00 0.00 C ATOM 469 CG1 ILE A 30 -7.440 5.389 -1.315 1.00 0.00 C ATOM 470 CG2 ILE A 30 -8.848 3.540 -0.370 1.00 0.00 C ATOM 471 CD1 ILE A 30 -7.777 6.326 -0.173 1.00 0.00 C ATOM 0 H ILE A 30 -4.908 3.701 -1.424 1.00 0.00 H new ATOM 0 HA ILE A 30 -6.532 4.129 0.998 1.00 0.00 H new ATOM 0 HB ILE A 30 -7.321 3.316 -1.836 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -6.444 5.629 -1.687 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -8.137 5.565 -2.134 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -9.622 3.782 -1.098 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -8.875 2.472 -0.153 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -9.025 4.101 0.548 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -7.724 7.358 -0.521 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -8.785 6.115 0.185 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -7.065 6.180 0.639 1.00 0.00 H new ATOM 483 N VAL A 31 -6.311 1.700 1.623 1.00 0.00 N ATOM 484 CA VAL A 31 -6.325 0.288 1.990 1.00 0.00 C ATOM 485 C VAL A 31 -7.753 -0.238 2.027 1.00 0.00 C ATOM 486 O VAL A 31 -8.488 0.014 2.981 1.00 0.00 O ATOM 487 CB VAL A 31 -5.676 0.019 3.363 1.00 0.00 C ATOM 488 CG1 VAL A 31 -5.482 -1.474 3.556 1.00 0.00 C ATOM 489 CG2 VAL A 31 -4.355 0.755 3.506 1.00 0.00 C ATOM 0 H VAL A 31 -6.244 2.344 2.411 1.00 0.00 H new ATOM 0 HA VAL A 31 -5.741 -0.227 1.227 1.00 0.00 H new ATOM 0 HB VAL A 31 -6.344 0.395 4.138 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -5.023 -1.659 4.527 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -6.449 -1.975 3.510 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -4.835 -1.861 2.769 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -3.925 0.543 4.485 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -3.667 0.423 2.728 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -4.524 1.827 3.408 1.00 0.00 H new ATOM 499 N MET A 32 -8.138 -0.973 1.000 1.00 0.00 N ATOM 500 CA MET A 32 -9.497 -1.471 0.890 1.00 0.00 C ATOM 501 C MET A 32 -9.696 -2.740 1.714 1.00 0.00 C ATOM 502 O MET A 32 -10.734 -2.922 2.345 1.00 0.00 O ATOM 503 CB MET A 32 -9.837 -1.743 -0.571 1.00 0.00 C ATOM 504 CG MET A 32 -9.962 -0.484 -1.415 1.00 0.00 C ATOM 505 SD MET A 32 -9.911 -0.839 -3.183 1.00 0.00 S ATOM 506 CE MET A 32 -8.306 -1.623 -3.289 1.00 0.00 C ATOM 0 H MET A 32 -7.527 -1.239 0.228 1.00 0.00 H new ATOM 0 HA MET A 32 -10.166 -0.706 1.283 1.00 0.00 H new ATOM 0 HB2 MET A 32 -9.066 -2.383 -1.001 1.00 0.00 H new ATOM 0 HB3 MET A 32 -10.775 -2.297 -0.619 1.00 0.00 H new ATOM 0 HG2 MET A 32 -10.898 0.021 -1.175 1.00 0.00 H new ATOM 0 HG3 MET A 32 -9.155 0.203 -1.161 1.00 0.00 H new ATOM 0 HE1 MET A 32 -7.777 -1.252 -4.167 1.00 0.00 H new ATOM 0 HE2 MET A 32 -7.729 -1.393 -2.393 1.00 0.00 H new ATOM 0 HE3 MET A 32 -8.433 -2.702 -3.371 1.00 0.00 H new ATOM 516 N GLU A 33 -8.689 -3.605 1.711 1.00 0.00 N ATOM 517 CA GLU A 33 -8.785 -4.894 2.384 1.00 0.00 C ATOM 518 C GLU A 33 -7.463 -5.244 3.070 1.00 0.00 C ATOM 519 O GLU A 33 -6.387 -4.973 2.531 1.00 0.00 O ATOM 520 CB GLU A 33 -9.165 -5.977 1.368 1.00 0.00 C ATOM 521 CG GLU A 33 -9.313 -7.371 1.961 1.00 0.00 C ATOM 522 CD GLU A 33 -10.335 -7.435 3.078 1.00 0.00 C ATOM 523 OE1 GLU A 33 -11.544 -7.353 2.791 1.00 0.00 O ATOM 524 OE2 GLU A 33 -9.926 -7.579 4.249 1.00 0.00 O ATOM 0 H GLU A 33 -7.795 -3.437 1.249 1.00 0.00 H new ATOM 0 HA GLU A 33 -9.558 -4.836 3.150 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -10.104 -5.697 0.891 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -8.406 -6.007 0.586 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -9.601 -8.066 1.173 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -8.347 -7.702 2.341 1.00 0.00 H new ATOM 531 N LYS A 34 -7.554 -5.841 4.253 1.00 0.00 N ATOM 532 CA LYS A 34 -6.375 -6.220 5.025 1.00 0.00 C ATOM 533 C LYS A 34 -6.431 -7.700 5.394 1.00 0.00 C ATOM 534 O LYS A 34 -7.373 -8.148 6.050 1.00 0.00 O ATOM 535 CB LYS A 34 -6.267 -5.378 6.302 1.00 0.00 C ATOM 536 CG LYS A 34 -5.989 -3.906 6.059 1.00 0.00 C ATOM 537 CD LYS A 34 -5.835 -3.157 7.371 1.00 0.00 C ATOM 538 CE LYS A 34 -5.299 -1.755 7.169 1.00 0.00 C ATOM 539 NZ LYS A 34 -5.167 -1.030 8.459 1.00 0.00 N ATOM 0 H LYS A 34 -8.440 -6.075 4.702 1.00 0.00 H new ATOM 0 HA LYS A 34 -5.497 -6.038 4.406 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -7.196 -5.472 6.865 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -5.473 -5.787 6.927 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -5.081 -3.797 5.465 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -6.803 -3.469 5.480 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -6.801 -3.106 7.874 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -5.163 -3.710 8.027 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -4.328 -1.803 6.677 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -5.965 -1.202 6.506 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -5.903 -0.298 8.522 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -5.277 -1.700 9.247 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -4.229 -0.584 8.512 1.00 0.00 H new ATOM 553 N CYS A 35 -5.427 -8.452 4.968 1.00 0.00 N ATOM 554 CA CYS A 35 -5.369 -9.878 5.250 1.00 0.00 C ATOM 555 C CYS A 35 -4.169 -10.203 6.136 1.00 0.00 C ATOM 556 O CYS A 35 -3.146 -9.518 6.085 1.00 0.00 O ATOM 557 CB CYS A 35 -5.297 -10.663 3.939 1.00 0.00 C ATOM 558 SG CYS A 35 -6.654 -10.298 2.802 1.00 0.00 S ATOM 0 H CYS A 35 -4.640 -8.097 4.425 1.00 0.00 H new ATOM 0 HA CYS A 35 -6.273 -10.168 5.786 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -4.351 -10.443 3.445 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -5.299 -11.730 4.163 1.00 0.00 H new ATOM 0 HG CYS A 35 -6.514 -11.003 1.719 1.00 0.00 H new ATOM 564 N SER A 36 -4.294 -11.258 6.935 1.00 0.00 N ATOM 565 CA SER A 36 -3.251 -11.647 7.883 1.00 0.00 C ATOM 566 C SER A 36 -2.019 -12.216 7.173 1.00 0.00 C ATOM 567 O SER A 36 -1.010 -12.518 7.809 1.00 0.00 O ATOM 568 CB SER A 36 -3.809 -12.671 8.871 1.00 0.00 C ATOM 569 OG SER A 36 -5.000 -12.192 9.476 1.00 0.00 O ATOM 0 H SER A 36 -5.114 -11.865 6.946 1.00 0.00 H new ATOM 0 HA SER A 36 -2.935 -10.753 8.420 1.00 0.00 H new ATOM 0 HB2 SER A 36 -4.011 -13.609 8.354 1.00 0.00 H new ATOM 0 HB3 SER A 36 -3.066 -12.884 9.639 1.00 0.00 H new ATOM 0 HG SER A 36 -5.341 -12.863 10.103 1.00 0.00 H new ATOM 575 N ASP A 37 -2.109 -12.356 5.853 1.00 0.00 N ATOM 576 CA ASP A 37 -0.983 -12.819 5.043 1.00 0.00 C ATOM 577 C ASP A 37 0.144 -11.797 5.044 1.00 0.00 C ATOM 578 O ASP A 37 1.292 -12.123 4.746 1.00 0.00 O ATOM 579 CB ASP A 37 -1.427 -13.081 3.603 1.00 0.00 C ATOM 580 CG ASP A 37 -2.329 -14.293 3.474 1.00 0.00 C ATOM 581 OD1 ASP A 37 -3.472 -14.246 3.976 1.00 0.00 O ATOM 582 OD2 ASP A 37 -1.901 -15.293 2.859 1.00 0.00 O ATOM 0 H ASP A 37 -2.954 -12.155 5.318 1.00 0.00 H new ATOM 0 HA ASP A 37 -0.620 -13.748 5.483 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -1.950 -12.203 3.224 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -0.546 -13.222 2.977 1.00 0.00 H new ATOM 587 N GLY A 38 -0.190 -10.559 5.382 1.00 0.00 N ATOM 588 CA GLY A 38 0.790 -9.492 5.365 1.00 0.00 C ATOM 589 C GLY A 38 0.648 -8.640 4.125 1.00 0.00 C ATOM 590 O GLY A 38 1.255 -7.574 4.008 1.00 0.00 O ATOM 0 H GLY A 38 -1.126 -10.274 5.669 1.00 0.00 H new ATOM 0 HA2 GLY A 38 0.670 -8.870 6.252 1.00 0.00 H new ATOM 0 HA3 GLY A 38 1.794 -9.916 5.406 1.00 0.00 H new ATOM 594 N TRP A 39 -0.160 -9.129 3.196 1.00 0.00 N ATOM 595 CA TRP A 39 -0.452 -8.409 1.971 1.00 0.00 C ATOM 596 C TRP A 39 -1.787 -7.697 2.093 1.00 0.00 C ATOM 597 O TRP A 39 -2.817 -8.324 2.355 1.00 0.00 O ATOM 598 CB TRP A 39 -0.474 -9.367 0.777 1.00 0.00 C ATOM 599 CG TRP A 39 0.858 -9.984 0.481 1.00 0.00 C ATOM 600 CD1 TRP A 39 1.353 -11.154 0.983 1.00 0.00 C ATOM 601 CD2 TRP A 39 1.868 -9.461 -0.390 1.00 0.00 C ATOM 602 NE1 TRP A 39 2.607 -11.391 0.478 1.00 0.00 N ATOM 603 CE2 TRP A 39 2.946 -10.365 -0.369 1.00 0.00 C ATOM 604 CE3 TRP A 39 1.962 -8.317 -1.189 1.00 0.00 C ATOM 605 CZ2 TRP A 39 4.105 -10.160 -1.116 1.00 0.00 C ATOM 606 CZ3 TRP A 39 3.111 -8.111 -1.927 1.00 0.00 C ATOM 607 CH2 TRP A 39 4.170 -9.029 -1.887 1.00 0.00 C ATOM 0 H TRP A 39 -0.628 -10.032 3.272 1.00 0.00 H new ATOM 0 HA TRP A 39 0.332 -7.670 1.807 1.00 0.00 H new ATOM 0 HB2 TRP A 39 -1.197 -10.159 0.970 1.00 0.00 H new ATOM 0 HB3 TRP A 39 -0.820 -8.828 -0.105 1.00 0.00 H new ATOM 0 HD1 TRP A 39 0.833 -11.799 1.676 1.00 0.00 H new ATOM 0 HE1 TRP A 39 3.192 -12.198 0.696 1.00 0.00 H new ATOM 0 HE3 TRP A 39 1.150 -7.606 -1.228 1.00 0.00 H new ATOM 0 HZ2 TRP A 39 4.921 -10.866 -1.088 1.00 0.00 H new ATOM 0 HZ3 TRP A 39 3.195 -7.229 -2.545 1.00 0.00 H new ATOM 0 HH2 TRP A 39 5.055 -8.841 -2.476 1.00 0.00 H new ATOM 618 N TRP A 40 -1.761 -6.387 1.930 1.00 0.00 N ATOM 619 CA TRP A 40 -2.972 -5.590 1.967 1.00 0.00 C ATOM 620 C TRP A 40 -3.344 -5.156 0.561 1.00 0.00 C ATOM 621 O TRP A 40 -2.472 -4.862 -0.258 1.00 0.00 O ATOM 622 CB TRP A 40 -2.795 -4.365 2.868 1.00 0.00 C ATOM 623 CG TRP A 40 -2.666 -4.697 4.324 1.00 0.00 C ATOM 624 CD1 TRP A 40 -2.794 -5.926 4.905 1.00 0.00 C ATOM 625 CD2 TRP A 40 -2.396 -3.781 5.390 1.00 0.00 C ATOM 626 NE1 TRP A 40 -2.618 -5.829 6.261 1.00 0.00 N ATOM 627 CE2 TRP A 40 -2.372 -4.525 6.582 1.00 0.00 C ATOM 628 CE3 TRP A 40 -2.166 -2.406 5.451 1.00 0.00 C ATOM 629 CZ2 TRP A 40 -2.137 -3.941 7.821 1.00 0.00 C ATOM 630 CZ3 TRP A 40 -1.931 -1.828 6.683 1.00 0.00 C ATOM 631 CH2 TRP A 40 -1.917 -2.596 7.852 1.00 0.00 C ATOM 0 H TRP A 40 -0.909 -5.850 1.770 1.00 0.00 H new ATOM 0 HA TRP A 40 -3.775 -6.200 2.380 1.00 0.00 H new ATOM 0 HB2 TRP A 40 -1.908 -3.817 2.550 1.00 0.00 H new ATOM 0 HB3 TRP A 40 -3.647 -3.699 2.731 1.00 0.00 H new ATOM 0 HD1 TRP A 40 -3.004 -6.842 4.373 1.00 0.00 H new ATOM 0 HE1 TRP A 40 -2.663 -6.604 6.922 1.00 0.00 H new ATOM 0 HE3 TRP A 40 -2.172 -1.806 4.553 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 -2.129 -4.531 8.726 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 -1.755 -0.764 6.745 1.00 0.00 H new ATOM 0 HH2 TRP A 40 -1.728 -2.113 8.799 1.00 0.00 H new ATOM 642 N ARG A 41 -4.634 -5.124 0.278 1.00 0.00 N ATOM 643 CA ARG A 41 -5.104 -4.760 -1.047 1.00 0.00 C ATOM 644 C ARG A 41 -5.500 -3.290 -1.059 1.00 0.00 C ATOM 645 O ARG A 41 -6.532 -2.910 -0.501 1.00 0.00 O ATOM 646 CB ARG A 41 -6.285 -5.644 -1.460 1.00 0.00 C ATOM 647 CG ARG A 41 -6.445 -5.775 -2.966 1.00 0.00 C ATOM 648 CD ARG A 41 -7.576 -6.721 -3.329 1.00 0.00 C ATOM 649 NE ARG A 41 -8.894 -6.113 -3.152 1.00 0.00 N ATOM 650 CZ ARG A 41 -9.995 -6.791 -2.830 1.00 0.00 C ATOM 651 NH1 ARG A 41 -9.934 -8.094 -2.568 1.00 0.00 N ATOM 652 NH2 ARG A 41 -11.158 -6.161 -2.767 1.00 0.00 N ATOM 0 H ARG A 41 -5.373 -5.345 0.945 1.00 0.00 H new ATOM 0 HA ARG A 41 -4.301 -4.916 -1.768 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -6.154 -6.636 -1.029 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -7.202 -5.232 -1.039 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -6.638 -4.793 -3.398 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -5.514 -6.137 -3.401 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -7.462 -7.037 -4.366 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -7.507 -7.617 -2.713 1.00 0.00 H new ATOM 0 HE ARG A 41 -8.976 -5.105 -3.283 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -9.039 -8.582 -2.613 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -10.782 -8.605 -2.322 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -11.208 -5.162 -2.964 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -12.004 -6.675 -2.521 1.00 0.00 H new ATOM 666 N GLY A 42 -4.673 -2.466 -1.680 1.00 0.00 N ATOM 667 CA GLY A 42 -4.890 -1.037 -1.646 1.00 0.00 C ATOM 668 C GLY A 42 -4.955 -0.417 -3.023 1.00 0.00 C ATOM 669 O GLY A 42 -4.684 -1.078 -4.030 1.00 0.00 O ATOM 0 H GLY A 42 -3.853 -2.762 -2.209 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -5.819 -0.829 -1.115 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -4.087 -0.566 -1.079 1.00 0.00 H new ATOM 673 N SER A 43 -5.327 0.851 -3.065 1.00 0.00 N ATOM 674 CA SER A 43 -5.409 1.595 -4.306 1.00 0.00 C ATOM 675 C SER A 43 -4.678 2.932 -4.171 1.00 0.00 C ATOM 676 O SER A 43 -4.751 3.584 -3.129 1.00 0.00 O ATOM 677 CB SER A 43 -6.880 1.812 -4.675 1.00 0.00 C ATOM 678 OG SER A 43 -7.616 2.334 -3.583 1.00 0.00 O ATOM 0 H SER A 43 -5.580 1.392 -2.238 1.00 0.00 H new ATOM 0 HA SER A 43 -4.927 1.027 -5.102 1.00 0.00 H new ATOM 0 HB2 SER A 43 -6.947 2.496 -5.521 1.00 0.00 H new ATOM 0 HB3 SER A 43 -7.320 0.867 -4.993 1.00 0.00 H new ATOM 0 HG SER A 43 -8.550 2.463 -3.850 1.00 0.00 H new ATOM 684 N TYR A 44 -3.949 3.321 -5.211 1.00 0.00 N ATOM 685 CA TYR A 44 -3.205 4.574 -5.197 1.00 0.00 C ATOM 686 C TYR A 44 -3.153 5.202 -6.589 1.00 0.00 C ATOM 687 O TYR A 44 -2.538 4.652 -7.507 1.00 0.00 O ATOM 688 CB TYR A 44 -1.784 4.342 -4.667 1.00 0.00 C ATOM 689 CG TYR A 44 -0.839 5.501 -4.910 1.00 0.00 C ATOM 690 CD1 TYR A 44 -0.949 6.677 -4.184 1.00 0.00 C ATOM 691 CD2 TYR A 44 0.147 5.422 -5.885 1.00 0.00 C ATOM 692 CE1 TYR A 44 -0.099 7.740 -4.418 1.00 0.00 C ATOM 693 CE2 TYR A 44 0.997 6.484 -6.129 1.00 0.00 C ATOM 694 CZ TYR A 44 0.871 7.640 -5.394 1.00 0.00 C ATOM 695 OH TYR A 44 1.707 8.705 -5.641 1.00 0.00 O ATOM 0 H TYR A 44 -3.858 2.786 -6.075 1.00 0.00 H new ATOM 0 HA TYR A 44 -3.724 5.266 -4.534 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -1.834 4.146 -3.596 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -1.374 3.448 -5.136 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -1.711 6.763 -3.424 1.00 0.00 H new ATOM 0 HD2 TYR A 44 0.251 4.515 -6.462 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -0.193 8.647 -3.839 1.00 0.00 H new ATOM 0 HE2 TYR A 44 1.756 6.407 -6.893 1.00 0.00 H new ATOM 0 HH TYR A 44 2.333 8.470 -6.357 1.00 0.00 H new ATOM 705 N ASN A 45 -3.802 6.358 -6.723 1.00 0.00 N ATOM 706 CA ASN A 45 -3.820 7.132 -7.970 1.00 0.00 C ATOM 707 C ASN A 45 -4.458 6.335 -9.106 1.00 0.00 C ATOM 708 O ASN A 45 -5.679 6.331 -9.265 1.00 0.00 O ATOM 709 CB ASN A 45 -2.404 7.601 -8.348 1.00 0.00 C ATOM 710 CG ASN A 45 -2.407 8.664 -9.435 1.00 0.00 C ATOM 711 OD1 ASN A 45 -2.561 9.849 -9.149 1.00 0.00 O ATOM 712 ND2 ASN A 45 -2.198 8.262 -10.681 1.00 0.00 N ATOM 0 H ASN A 45 -4.334 6.789 -5.967 1.00 0.00 H new ATOM 0 HA ASN A 45 -4.433 8.018 -7.804 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -1.908 7.996 -7.461 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -1.820 6.744 -8.685 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -2.161 8.945 -11.438 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -2.074 7.270 -10.883 1.00 0.00 H new ATOM 719 N GLY A 46 -3.630 5.657 -9.874 1.00 0.00 N ATOM 720 CA GLY A 46 -4.116 4.833 -10.962 1.00 0.00 C ATOM 721 C GLY A 46 -3.672 3.395 -10.819 1.00 0.00 C ATOM 722 O GLY A 46 -4.019 2.541 -11.633 1.00 0.00 O ATOM 0 H GLY A 46 -2.616 5.660 -9.765 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -5.205 4.876 -10.992 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -3.755 5.232 -11.910 1.00 0.00 H new ATOM 726 N GLN A 47 -2.905 3.129 -9.773 1.00 0.00 N ATOM 727 CA GLN A 47 -2.409 1.790 -9.505 1.00 0.00 C ATOM 728 C GLN A 47 -3.234 1.144 -8.404 1.00 0.00 C ATOM 729 O GLN A 47 -3.611 1.803 -7.435 1.00 0.00 O ATOM 730 CB GLN A 47 -0.939 1.833 -9.078 1.00 0.00 C ATOM 731 CG GLN A 47 -0.012 2.474 -10.096 1.00 0.00 C ATOM 732 CD GLN A 47 1.426 2.500 -9.621 1.00 0.00 C ATOM 733 OE1 GLN A 47 2.190 1.569 -9.868 1.00 0.00 O ATOM 734 NE2 GLN A 47 1.803 3.561 -8.925 1.00 0.00 N ATOM 0 H GLN A 47 -2.611 3.829 -9.092 1.00 0.00 H new ATOM 0 HA GLN A 47 -2.494 1.204 -10.420 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -0.861 2.380 -8.138 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -0.599 0.816 -8.884 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -0.073 1.926 -11.036 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -0.345 3.492 -10.298 1.00 0.00 H new ATOM 0 HE21 GLN A 47 1.139 4.313 -8.741 1.00 0.00 H new ATOM 0 HE22 GLN A 47 2.758 3.627 -8.572 1.00 0.00 H new ATOM 743 N VAL A 48 -3.522 -0.133 -8.560 1.00 0.00 N ATOM 744 CA VAL A 48 -4.254 -0.869 -7.549 1.00 0.00 C ATOM 745 C VAL A 48 -3.629 -2.250 -7.383 1.00 0.00 C ATOM 746 O VAL A 48 -3.015 -2.768 -8.315 1.00 0.00 O ATOM 747 CB VAL A 48 -5.746 -1.008 -7.935 1.00 0.00 C ATOM 748 CG1 VAL A 48 -5.964 -2.183 -8.877 1.00 0.00 C ATOM 749 CG2 VAL A 48 -6.617 -1.119 -6.698 1.00 0.00 C ATOM 0 H VAL A 48 -3.260 -0.683 -9.378 1.00 0.00 H new ATOM 0 HA VAL A 48 -4.199 -0.322 -6.608 1.00 0.00 H new ATOM 0 HB VAL A 48 -6.041 -0.104 -8.468 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -7.022 -2.255 -9.130 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -5.383 -2.033 -9.787 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -5.644 -3.104 -8.390 1.00 0.00 H new ATOM 0 HG21 VAL A 48 -7.661 -1.216 -6.996 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -6.321 -1.996 -6.122 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -6.495 -0.225 -6.086 1.00 0.00 H new ATOM 759 N GLY A 49 -3.762 -2.838 -6.209 1.00 0.00 N ATOM 760 CA GLY A 49 -3.284 -4.190 -6.028 1.00 0.00 C ATOM 761 C GLY A 49 -2.806 -4.465 -4.620 1.00 0.00 C ATOM 762 O GLY A 49 -3.362 -3.940 -3.654 1.00 0.00 O ATOM 0 H GLY A 49 -4.187 -2.411 -5.386 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -4.083 -4.888 -6.277 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -2.468 -4.377 -6.726 1.00 0.00 H new ATOM 766 N TRP A 50 -1.777 -5.287 -4.501 1.00 0.00 N ATOM 767 CA TRP A 50 -1.294 -5.722 -3.202 1.00 0.00 C ATOM 768 C TRP A 50 -0.031 -4.976 -2.798 1.00 0.00 C ATOM 769 O TRP A 50 0.833 -4.690 -3.631 1.00 0.00 O ATOM 770 CB TRP A 50 -1.012 -7.224 -3.220 1.00 0.00 C ATOM 771 CG TRP A 50 -2.198 -8.057 -3.606 1.00 0.00 C ATOM 772 CD1 TRP A 50 -2.522 -8.492 -4.860 1.00 0.00 C ATOM 773 CD2 TRP A 50 -3.215 -8.557 -2.732 1.00 0.00 C ATOM 774 NE1 TRP A 50 -3.679 -9.231 -4.817 1.00 0.00 N ATOM 775 CE2 TRP A 50 -4.124 -9.286 -3.523 1.00 0.00 C ATOM 776 CE3 TRP A 50 -3.447 -8.460 -1.357 1.00 0.00 C ATOM 777 CZ2 TRP A 50 -5.243 -9.914 -2.983 1.00 0.00 C ATOM 778 CZ3 TRP A 50 -4.559 -9.083 -0.823 1.00 0.00 C ATOM 779 CH2 TRP A 50 -5.446 -9.803 -1.635 1.00 0.00 C ATOM 0 H TRP A 50 -1.258 -5.668 -5.292 1.00 0.00 H new ATOM 0 HA TRP A 50 -2.072 -5.502 -2.471 1.00 0.00 H new ATOM 0 HB2 TRP A 50 -0.198 -7.423 -3.916 1.00 0.00 H new ATOM 0 HB3 TRP A 50 -0.669 -7.532 -2.232 1.00 0.00 H new ATOM 0 HD1 TRP A 50 -1.952 -8.285 -5.754 1.00 0.00 H new ATOM 0 HE1 TRP A 50 -4.133 -9.668 -5.619 1.00 0.00 H new ATOM 0 HE3 TRP A 50 -2.769 -7.908 -0.723 1.00 0.00 H new ATOM 0 HZ2 TRP A 50 -5.927 -10.470 -3.607 1.00 0.00 H new ATOM 0 HZ3 TRP A 50 -4.748 -9.014 0.238 1.00 0.00 H new ATOM 0 HH2 TRP A 50 -6.306 -10.279 -1.188 1.00 0.00 H new ATOM 790 N PHE A 51 0.061 -4.655 -1.519 1.00 0.00 N ATOM 791 CA PHE A 51 1.268 -4.087 -0.949 1.00 0.00 C ATOM 792 C PHE A 51 1.492 -4.681 0.439 1.00 0.00 C ATOM 793 O PHE A 51 0.535 -5.066 1.110 1.00 0.00 O ATOM 794 CB PHE A 51 1.184 -2.549 -0.878 1.00 0.00 C ATOM 795 CG PHE A 51 0.173 -2.017 0.108 1.00 0.00 C ATOM 796 CD1 PHE A 51 0.499 -1.886 1.448 1.00 0.00 C ATOM 797 CD2 PHE A 51 -1.096 -1.636 -0.304 1.00 0.00 C ATOM 798 CE1 PHE A 51 -0.416 -1.400 2.357 1.00 0.00 C ATOM 799 CE2 PHE A 51 -2.014 -1.146 0.603 1.00 0.00 C ATOM 800 CZ PHE A 51 -1.675 -1.029 1.934 1.00 0.00 C ATOM 0 H PHE A 51 -0.698 -4.781 -0.849 1.00 0.00 H new ATOM 0 HA PHE A 51 2.113 -4.335 -1.592 1.00 0.00 H new ATOM 0 HB2 PHE A 51 2.167 -2.157 -0.617 1.00 0.00 H new ATOM 0 HB3 PHE A 51 0.941 -2.166 -1.869 1.00 0.00 H new ATOM 0 HD1 PHE A 51 1.485 -2.169 1.786 1.00 0.00 H new ATOM 0 HD2 PHE A 51 -1.368 -1.724 -1.345 1.00 0.00 H new ATOM 0 HE1 PHE A 51 -0.147 -1.310 3.399 1.00 0.00 H new ATOM 0 HE2 PHE A 51 -2.999 -0.854 0.269 1.00 0.00 H new ATOM 0 HZ PHE A 51 -2.394 -0.648 2.644 1.00 0.00 H new ATOM 810 N PRO A 52 2.750 -4.799 0.876 1.00 0.00 N ATOM 811 CA PRO A 52 3.074 -5.310 2.211 1.00 0.00 C ATOM 812 C PRO A 52 2.677 -4.323 3.310 1.00 0.00 C ATOM 813 O PRO A 52 2.868 -3.114 3.173 1.00 0.00 O ATOM 814 CB PRO A 52 4.598 -5.499 2.173 1.00 0.00 C ATOM 815 CG PRO A 52 4.980 -5.376 0.734 1.00 0.00 C ATOM 816 CD PRO A 52 3.957 -4.473 0.113 1.00 0.00 C ATOM 0 HA PRO A 52 2.534 -6.229 2.440 1.00 0.00 H new ATOM 0 HB2 PRO A 52 5.102 -4.746 2.779 1.00 0.00 H new ATOM 0 HB3 PRO A 52 4.883 -6.472 2.573 1.00 0.00 H new ATOM 0 HG2 PRO A 52 5.982 -4.960 0.630 1.00 0.00 H new ATOM 0 HG3 PRO A 52 4.987 -6.351 0.247 1.00 0.00 H new ATOM 0 HD2 PRO A 52 4.229 -3.422 0.211 1.00 0.00 H new ATOM 0 HD3 PRO A 52 3.832 -4.672 -0.951 1.00 0.00 H new ATOM 824 N SER A 53 2.139 -4.853 4.402 1.00 0.00 N ATOM 825 CA SER A 53 1.623 -4.046 5.508 1.00 0.00 C ATOM 826 C SER A 53 2.679 -3.108 6.102 1.00 0.00 C ATOM 827 O SER A 53 2.350 -2.044 6.626 1.00 0.00 O ATOM 828 CB SER A 53 1.092 -4.983 6.589 1.00 0.00 C ATOM 829 OG SER A 53 2.030 -6.014 6.862 1.00 0.00 O ATOM 0 H SER A 53 2.047 -5.858 4.549 1.00 0.00 H new ATOM 0 HA SER A 53 0.827 -3.411 5.118 1.00 0.00 H new ATOM 0 HB2 SER A 53 0.889 -4.419 7.499 1.00 0.00 H new ATOM 0 HB3 SER A 53 0.147 -5.420 6.267 1.00 0.00 H new ATOM 0 HG SER A 53 1.674 -6.604 7.558 1.00 0.00 H new ATOM 835 N ASN A 54 3.942 -3.488 5.994 1.00 0.00 N ATOM 836 CA ASN A 54 5.030 -2.733 6.614 1.00 0.00 C ATOM 837 C ASN A 54 5.447 -1.523 5.781 1.00 0.00 C ATOM 838 O ASN A 54 6.538 -0.985 5.965 1.00 0.00 O ATOM 839 CB ASN A 54 6.242 -3.640 6.835 1.00 0.00 C ATOM 840 CG ASN A 54 6.079 -4.561 8.028 1.00 0.00 C ATOM 841 OD1 ASN A 54 6.433 -4.203 9.150 1.00 0.00 O ATOM 842 ND2 ASN A 54 5.548 -5.753 7.800 1.00 0.00 N ATOM 0 H ASN A 54 4.244 -4.317 5.482 1.00 0.00 H new ATOM 0 HA ASN A 54 4.658 -2.366 7.570 1.00 0.00 H new ATOM 0 HB2 ASN A 54 6.409 -4.239 5.940 1.00 0.00 H new ATOM 0 HB3 ASN A 54 7.130 -3.024 6.977 1.00 0.00 H new ATOM 0 HD21 ASN A 54 5.421 -6.410 8.570 1.00 0.00 H new ATOM 0 HD22 ASN A 54 5.267 -6.014 6.855 1.00 0.00 H new ATOM 849 N TYR A 55 4.582 -1.080 4.875 1.00 0.00 N ATOM 850 CA TYR A 55 4.919 0.038 3.999 1.00 0.00 C ATOM 851 C TYR A 55 3.894 1.168 4.074 1.00 0.00 C ATOM 852 O TYR A 55 3.943 2.099 3.271 1.00 0.00 O ATOM 853 CB TYR A 55 5.056 -0.441 2.551 1.00 0.00 C ATOM 854 CG TYR A 55 6.309 -1.251 2.285 1.00 0.00 C ATOM 855 CD1 TYR A 55 6.369 -2.601 2.606 1.00 0.00 C ATOM 856 CD2 TYR A 55 7.431 -0.666 1.708 1.00 0.00 C ATOM 857 CE1 TYR A 55 7.508 -3.345 2.359 1.00 0.00 C ATOM 858 CE2 TYR A 55 8.574 -1.405 1.455 1.00 0.00 C ATOM 859 CZ TYR A 55 8.607 -2.745 1.784 1.00 0.00 C ATOM 860 OH TYR A 55 9.738 -3.491 1.531 1.00 0.00 O ATOM 0 H TYR A 55 3.652 -1.472 4.728 1.00 0.00 H new ATOM 0 HA TYR A 55 5.872 0.436 4.347 1.00 0.00 H new ATOM 0 HB2 TYR A 55 4.185 -1.044 2.295 1.00 0.00 H new ATOM 0 HB3 TYR A 55 5.049 0.426 1.890 1.00 0.00 H new ATOM 0 HD1 TYR A 55 5.511 -3.078 3.056 1.00 0.00 H new ATOM 0 HD2 TYR A 55 7.410 0.383 1.453 1.00 0.00 H new ATOM 0 HE1 TYR A 55 7.536 -4.394 2.616 1.00 0.00 H new ATOM 0 HE2 TYR A 55 9.435 -0.936 1.003 1.00 0.00 H new ATOM 0 HH TYR A 55 10.422 -2.920 1.123 1.00 0.00 H new ATOM 870 N VAL A 56 2.983 1.116 5.039 1.00 0.00 N ATOM 871 CA VAL A 56 1.979 2.172 5.170 1.00 0.00 C ATOM 872 C VAL A 56 1.895 2.724 6.591 1.00 0.00 C ATOM 873 O VAL A 56 2.491 2.181 7.522 1.00 0.00 O ATOM 874 CB VAL A 56 0.583 1.718 4.712 1.00 0.00 C ATOM 875 CG1 VAL A 56 0.524 1.635 3.195 1.00 0.00 C ATOM 876 CG2 VAL A 56 0.217 0.387 5.337 1.00 0.00 C ATOM 0 H VAL A 56 2.916 0.370 5.732 1.00 0.00 H new ATOM 0 HA VAL A 56 2.316 2.970 4.508 1.00 0.00 H new ATOM 0 HB VAL A 56 -0.145 2.458 5.045 1.00 0.00 H new ATOM 0 HG11 VAL A 56 -0.470 1.312 2.887 1.00 0.00 H new ATOM 0 HG12 VAL A 56 0.736 2.615 2.768 1.00 0.00 H new ATOM 0 HG13 VAL A 56 1.264 0.918 2.841 1.00 0.00 H new ATOM 0 HG21 VAL A 56 -0.774 0.086 4.998 1.00 0.00 H new ATOM 0 HG22 VAL A 56 0.946 -0.367 5.040 1.00 0.00 H new ATOM 0 HG23 VAL A 56 0.216 0.483 6.423 1.00 0.00 H new ATOM 886 N THR A 57 1.146 3.813 6.733 1.00 0.00 N ATOM 887 CA THR A 57 1.080 4.571 7.971 1.00 0.00 C ATOM 888 C THR A 57 -0.305 5.182 8.160 1.00 0.00 C ATOM 889 O THR A 57 -0.629 6.190 7.532 1.00 0.00 O ATOM 890 CB THR A 57 2.106 5.725 7.938 1.00 0.00 C ATOM 891 OG1 THR A 57 3.423 5.215 7.718 1.00 0.00 O ATOM 892 CG2 THR A 57 2.081 6.543 9.216 1.00 0.00 C ATOM 0 H THR A 57 0.565 4.194 5.986 1.00 0.00 H new ATOM 0 HA THR A 57 1.297 3.886 8.791 1.00 0.00 H new ATOM 0 HB THR A 57 1.826 6.381 7.114 1.00 0.00 H new ATOM 0 HG1 THR A 57 4.062 5.958 7.698 1.00 0.00 H new ATOM 0 HG21 THR A 57 2.818 7.344 9.150 1.00 0.00 H new ATOM 0 HG22 THR A 57 1.089 6.973 9.353 1.00 0.00 H new ATOM 0 HG23 THR A 57 2.318 5.901 10.064 1.00 0.00 H new ATOM 900 N GLU A 58 -1.127 4.577 8.999 1.00 0.00 N ATOM 901 CA GLU A 58 -2.409 5.173 9.336 1.00 0.00 C ATOM 902 C GLU A 58 -2.221 6.202 10.449 1.00 0.00 C ATOM 903 O GLU A 58 -2.252 7.410 10.211 1.00 0.00 O ATOM 904 CB GLU A 58 -3.421 4.109 9.773 1.00 0.00 C ATOM 905 CG GLU A 58 -3.663 3.025 8.735 1.00 0.00 C ATOM 906 CD GLU A 58 -2.766 1.817 8.918 1.00 0.00 C ATOM 907 OE1 GLU A 58 -1.609 1.983 9.357 1.00 0.00 O ATOM 908 OE2 GLU A 58 -3.224 0.690 8.633 1.00 0.00 O ATOM 0 H GLU A 58 -0.934 3.685 9.455 1.00 0.00 H new ATOM 0 HA GLU A 58 -2.801 5.664 8.445 1.00 0.00 H new ATOM 0 HB2 GLU A 58 -3.070 3.644 10.694 1.00 0.00 H new ATOM 0 HB3 GLU A 58 -4.369 4.596 10.003 1.00 0.00 H new ATOM 0 HG2 GLU A 58 -4.705 2.708 8.785 1.00 0.00 H new ATOM 0 HG3 GLU A 58 -3.504 3.441 7.740 1.00 0.00 H new ATOM 915 N GLU A 59 -1.986 5.709 11.658 1.00 0.00 N ATOM 916 CA GLU A 59 -1.736 6.567 12.808 1.00 0.00 C ATOM 917 C GLU A 59 -0.286 6.409 13.252 1.00 0.00 C ATOM 918 O GLU A 59 0.003 5.744 14.249 1.00 0.00 O ATOM 919 CB GLU A 59 -2.678 6.226 13.969 1.00 0.00 C ATOM 920 CG GLU A 59 -4.152 6.381 13.638 1.00 0.00 C ATOM 921 CD GLU A 59 -4.503 7.788 13.209 1.00 0.00 C ATOM 922 OE1 GLU A 59 -4.506 8.694 14.069 1.00 0.00 O ATOM 923 OE2 GLU A 59 -4.785 7.995 12.017 1.00 0.00 O ATOM 0 H GLU A 59 -1.963 4.711 11.868 1.00 0.00 H new ATOM 0 HA GLU A 59 -1.922 7.600 12.516 1.00 0.00 H new ATOM 0 HB2 GLU A 59 -2.493 5.199 14.283 1.00 0.00 H new ATOM 0 HB3 GLU A 59 -2.438 6.867 14.818 1.00 0.00 H new ATOM 0 HG2 GLU A 59 -4.418 5.685 12.843 1.00 0.00 H new ATOM 0 HG3 GLU A 59 -4.748 6.111 14.510 1.00 0.00 H new ATOM 930 N GLY A 60 0.620 6.989 12.488 1.00 0.00 N ATOM 931 CA GLY A 60 2.032 6.835 12.769 1.00 0.00 C ATOM 932 C GLY A 60 2.628 8.043 13.451 1.00 0.00 C ATOM 933 O GLY A 60 1.942 9.042 13.681 1.00 0.00 O ATOM 0 H GLY A 60 0.405 7.566 11.675 1.00 0.00 H new ATOM 0 HA2 GLY A 60 2.179 5.958 13.400 1.00 0.00 H new ATOM 0 HA3 GLY A 60 2.565 6.650 11.837 1.00 0.00 H new ATOM 937 N ASP A 61 3.903 7.944 13.784 1.00 0.00 N ATOM 938 CA ASP A 61 4.619 9.044 14.407 1.00 0.00 C ATOM 939 C ASP A 61 5.498 9.733 13.380 1.00 0.00 C ATOM 940 O ASP A 61 6.658 9.303 13.201 1.00 0.00 O ATOM 941 CB ASP A 61 5.471 8.553 15.583 1.00 0.00 C ATOM 942 CG ASP A 61 4.649 8.223 16.813 1.00 0.00 C ATOM 943 OD1 ASP A 61 4.289 9.161 17.558 1.00 0.00 O ATOM 944 OD2 ASP A 61 4.364 7.029 17.049 1.00 0.00 O ATOM 0 H ASP A 61 4.467 7.108 13.632 1.00 0.00 H new ATOM 0 HA ASP A 61 3.887 9.754 14.793 1.00 0.00 H new ATOM 0 HB2 ASP A 61 6.028 7.667 15.276 1.00 0.00 H new ATOM 0 HB3 ASP A 61 6.204 9.318 15.837 1.00 0.00 H new TER 949 ASP A 61