USER MOD reduce.3.24.130724 H: found=0, std=0, add=325, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 330 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: B 4 GLN : amide:sc= 0.539 K(o=1.1,f=-0.67) USER MOD Set 1.2: B 10 HIS : no HE2:sc= 0.6 K(o=1.1,f=-3.6!) USER MOD Single : A 5 GLN : amide:sc= -0.0474 X(o=-0.047,f=-0.3) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0.028 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0 K(o=0,f=-1.1) USER MOD Single : A 18 ASN : amide:sc= 0.711 K(o=0.71,f=0) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= -0.125 X(o=-0.12,f=-0.014) USER MOD Single : B 1 PHE N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 3 ASN : amide:sc= -0.144 K(o=-0.14,f=-3.3!) USER MOD Single : B 5 HIS : no HE2:sc= -0.37 K(o=-0.37,f=-2.3) USER MOD Single : B 9 SER OG : rot -93:sc= 0.753 USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 9 N ILE A 2 2.135 -0.496 -3.894 1.00 25.00 N ATOM 10 CA ILE A 2 1.682 -0.083 -5.225 1.00 25.00 C ATOM 11 C ILE A 2 0.656 -1.062 -5.823 1.00 25.00 C ATOM 12 O ILE A 2 -0.221 -0.662 -6.591 1.00 25.00 O ATOM 13 CB ILE A 2 2.918 0.116 -6.174 1.00 25.00 C ATOM 14 CG1 ILE A 2 2.536 0.903 -7.442 1.00 25.00 C ATOM 15 CG2 ILE A 2 3.563 -1.242 -6.542 1.00 25.00 C ATOM 16 CD1 ILE A 2 2.197 2.379 -7.178 1.00 25.00 C ATOM 0 HA ILE A 2 1.164 0.871 -5.123 1.00 25.00 H new ATOM 0 HB ILE A 2 3.656 0.705 -5.629 1.00 25.00 H new ATOM 0 HG12 ILE A 2 3.361 0.851 -8.153 1.00 25.00 H new ATOM 0 HG13 ILE A 2 1.679 0.422 -7.913 1.00 25.00 H new ATOM 0 HG21 ILE A 2 4.416 -1.073 -7.200 1.00 25.00 H new ATOM 0 HG22 ILE A 2 3.898 -1.743 -5.634 1.00 25.00 H new ATOM 0 HG23 ILE A 2 2.830 -1.867 -7.052 1.00 25.00 H new ATOM 0 HD11 ILE A 2 1.938 2.867 -8.118 1.00 25.00 H new ATOM 0 HD12 ILE A 2 1.352 2.441 -6.492 1.00 25.00 H new ATOM 0 HD13 ILE A 2 3.060 2.877 -6.736 1.00 25.00 H new ATOM 28 N VAL A 3 0.705 -2.320 -5.406 1.00 25.00 N ATOM 29 CA VAL A 3 -0.276 -3.315 -5.840 1.00 25.00 C ATOM 30 C VAL A 3 -1.676 -2.857 -5.444 1.00 25.00 C ATOM 31 O VAL A 3 -2.599 -2.902 -6.247 1.00 25.00 O ATOM 32 CB VAL A 3 0.002 -4.704 -5.193 1.00 25.00 C ATOM 33 CG1 VAL A 3 -1.059 -5.739 -5.630 1.00 25.00 C ATOM 34 CG2 VAL A 3 1.410 -5.193 -5.570 1.00 25.00 C ATOM 0 H VAL A 3 1.414 -2.680 -4.767 1.00 25.00 H new ATOM 0 HA VAL A 3 -0.199 -3.414 -6.923 1.00 25.00 H new ATOM 0 HB VAL A 3 -0.056 -4.594 -4.110 1.00 25.00 H new ATOM 0 HG11 VAL A 3 -0.843 -6.701 -5.165 1.00 25.00 H new ATOM 0 HG12 VAL A 3 -2.047 -5.400 -5.320 1.00 25.00 H new ATOM 0 HG13 VAL A 3 -1.037 -5.847 -6.714 1.00 25.00 H new ATOM 0 HG21 VAL A 3 1.592 -6.165 -5.112 1.00 25.00 H new ATOM 0 HG22 VAL A 3 1.486 -5.283 -6.654 1.00 25.00 H new ATOM 0 HG23 VAL A 3 2.151 -4.478 -5.212 1.00 25.00 H new ATOM 44 N GLU A 4 -1.826 -2.381 -4.218 1.00 25.00 N ATOM 45 CA GLU A 4 -3.117 -1.936 -3.714 1.00 25.00 C ATOM 46 C GLU A 4 -3.643 -0.759 -4.524 1.00 25.00 C ATOM 47 O GLU A 4 -4.820 -0.714 -4.854 1.00 25.00 O ATOM 48 CB GLU A 4 -2.968 -1.560 -2.234 1.00 25.00 C ATOM 49 CG GLU A 4 -4.281 -1.356 -1.514 1.00 25.00 C ATOM 50 CD GLU A 4 -4.093 -1.049 -0.053 1.00 25.00 C ATOM 51 OE1 GLU A 4 -3.043 -1.139 0.516 1.00 25.00 O ATOM 52 OE2 GLU A 4 -5.188 -0.696 0.544 1.00 25.00 O ATOM 0 H GLU A 4 -1.062 -2.292 -3.548 1.00 25.00 H new ATOM 0 HA GLU A 4 -3.842 -2.744 -3.812 1.00 25.00 H new ATOM 0 HB2 GLU A 4 -2.405 -2.343 -1.726 1.00 25.00 H new ATOM 0 HB3 GLU A 4 -2.379 -0.646 -2.160 1.00 25.00 H new ATOM 0 HG2 GLU A 4 -4.828 -0.540 -1.986 1.00 25.00 H new ATOM 0 HG3 GLU A 4 -4.892 -2.252 -1.618 1.00 25.00 H new ATOM 60 N GLN A 5 -2.765 0.166 -4.884 1.00 25.00 N ATOM 61 CA GLN A 5 -3.166 1.330 -5.675 1.00 25.00 C ATOM 62 C GLN A 5 -3.649 0.901 -7.062 1.00 25.00 C ATOM 63 O GLN A 5 -4.676 1.379 -7.540 1.00 25.00 O ATOM 64 CB GLN A 5 -2.005 2.321 -5.816 1.00 25.00 C ATOM 65 CG GLN A 5 -1.809 3.251 -4.604 1.00 25.00 C ATOM 66 CD GLN A 5 -1.255 2.539 -3.383 1.00 25.00 C ATOM 67 OE1 GLN A 5 -1.989 1.927 -2.628 1.00 25.00 O ATOM 68 NE2 GLN A 5 0.034 2.636 -3.176 1.00 25.00 N ATOM 0 H GLN A 5 -1.774 0.138 -4.644 1.00 25.00 H new ATOM 0 HA GLN A 5 -3.985 1.822 -5.151 1.00 25.00 H new ATOM 0 HB2 GLN A 5 -1.084 1.761 -5.981 1.00 25.00 H new ATOM 0 HB3 GLN A 5 -2.171 2.932 -6.704 1.00 25.00 H new ATOM 0 HG2 GLN A 5 -1.134 4.060 -4.881 1.00 25.00 H new ATOM 0 HG3 GLN A 5 -2.765 3.708 -4.347 1.00 25.00 H new ATOM 0 HE21 GLN A 5 0.618 3.157 -3.830 1.00 25.00 H new ATOM 0 HE22 GLN A 5 0.455 2.190 -2.360 1.00 25.00 H new ATOM 77 N CYS A 6 -2.921 -0.014 -7.689 1.00 25.00 N ATOM 78 CA CYS A 6 -3.276 -0.503 -9.025 1.00 25.00 C ATOM 79 C CYS A 6 -4.512 -1.419 -8.981 1.00 25.00 C ATOM 80 O CYS A 6 -5.222 -1.592 -9.975 1.00 25.00 O ATOM 81 CB CYS A 6 -2.068 -1.237 -9.619 1.00 25.00 C ATOM 82 SG CYS A 6 -2.077 -1.410 -11.439 1.00 25.00 S ATOM 0 H CYS A 6 -2.079 -0.436 -7.297 1.00 25.00 H new ATOM 0 HA CYS A 6 -3.536 0.345 -9.658 1.00 25.00 H new ATOM 0 HB2 CYS A 6 -1.162 -0.708 -9.325 1.00 25.00 H new ATOM 0 HB3 CYS A 6 -2.014 -2.232 -9.176 1.00 25.00 H new ATOM 87 N CYS A 7 -4.773 -1.976 -7.805 1.00 25.00 N ATOM 88 CA CYS A 7 -5.939 -2.819 -7.575 1.00 25.00 C ATOM 89 C CYS A 7 -7.209 -1.991 -7.368 1.00 25.00 C ATOM 90 O CYS A 7 -8.236 -2.272 -7.971 1.00 25.00 O ATOM 91 CB CYS A 7 -5.695 -3.687 -6.335 1.00 25.00 C ATOM 92 SG CYS A 7 -7.008 -4.903 -6.005 1.00 25.00 S ATOM 0 H CYS A 7 -4.181 -1.856 -6.983 1.00 25.00 H new ATOM 0 HA CYS A 7 -6.084 -3.441 -8.458 1.00 25.00 H new ATOM 0 HB2 CYS A 7 -4.749 -4.214 -6.455 1.00 25.00 H new ATOM 0 HB3 CYS A 7 -5.590 -3.038 -5.466 1.00 25.00 H new ATOM 97 N THR A 8 -7.146 -0.983 -6.509 1.00 25.00 N ATOM 98 CA THR A 8 -8.331 -0.186 -6.172 1.00 25.00 C ATOM 99 C THR A 8 -8.688 0.837 -7.258 1.00 25.00 C ATOM 100 O THR A 8 -9.849 1.209 -7.415 1.00 25.00 O ATOM 101 CB THR A 8 -8.148 0.522 -4.790 1.00 25.00 C ATOM 102 OG1 THR A 8 -9.401 1.044 -4.355 1.00 25.00 O ATOM 103 CG2 THR A 8 -7.146 1.664 -4.849 1.00 25.00 C ATOM 0 H THR A 8 -6.293 -0.694 -6.031 1.00 25.00 H new ATOM 0 HA THR A 8 -9.167 -0.882 -6.107 1.00 25.00 H new ATOM 0 HB THR A 8 -7.768 -0.226 -4.094 1.00 25.00 H new ATOM 0 HG1 THR A 8 -9.288 1.487 -3.488 1.00 25.00 H new ATOM 0 HG21 THR A 8 -7.057 2.121 -3.863 1.00 25.00 H new ATOM 0 HG22 THR A 8 -6.175 1.280 -5.160 1.00 25.00 H new ATOM 0 HG23 THR A 8 -7.487 2.411 -5.566 1.00 25.00 H new ATOM 111 N SER A 9 -7.712 1.250 -8.055 1.00 25.00 N ATOM 112 CA SER A 9 -7.952 2.210 -9.138 1.00 25.00 C ATOM 113 C SER A 9 -7.897 1.512 -10.486 1.00 25.00 C ATOM 114 O SER A 9 -7.384 0.407 -10.586 1.00 25.00 O ATOM 115 CB SER A 9 -6.881 3.288 -9.112 1.00 25.00 C ATOM 116 OG SER A 9 -6.766 3.844 -7.816 1.00 25.00 O ATOM 0 H SER A 9 -6.744 0.938 -7.977 1.00 25.00 H new ATOM 0 HA SER A 9 -8.938 2.651 -8.994 1.00 25.00 H new ATOM 0 HB2 SER A 9 -5.924 2.865 -9.419 1.00 25.00 H new ATOM 0 HB3 SER A 9 -7.128 4.071 -9.829 1.00 25.00 H new ATOM 0 HG SER A 9 -6.071 4.535 -7.817 1.00 25.00 H new ATOM 122 N ILE A 10 -8.372 2.165 -11.537 1.00 25.00 N ATOM 123 CA ILE A 10 -8.249 1.602 -12.878 1.00 25.00 C ATOM 124 C ILE A 10 -6.855 2.009 -13.332 1.00 25.00 C ATOM 125 O ILE A 10 -6.546 3.193 -13.490 1.00 25.00 O ATOM 126 CB ILE A 10 -9.324 2.168 -13.857 1.00 25.00 C ATOM 127 CG1 ILE A 10 -10.727 1.623 -13.488 1.00 25.00 C ATOM 128 CG2 ILE A 10 -8.973 1.829 -15.321 1.00 25.00 C ATOM 129 CD1 ILE A 10 -10.990 0.156 -13.877 1.00 25.00 C ATOM 0 H ILE A 10 -8.839 3.071 -11.492 1.00 25.00 H new ATOM 0 HA ILE A 10 -8.401 0.523 -12.870 1.00 25.00 H new ATOM 0 HB ILE A 10 -9.337 3.254 -13.760 1.00 25.00 H new ATOM 0 HG12 ILE A 10 -10.867 1.726 -12.412 1.00 25.00 H new ATOM 0 HG13 ILE A 10 -11.479 2.249 -13.969 1.00 25.00 H new ATOM 0 HG21 ILE A 10 -9.739 2.235 -15.982 1.00 25.00 H new ATOM 0 HG22 ILE A 10 -8.007 2.265 -15.574 1.00 25.00 H new ATOM 0 HG23 ILE A 10 -8.926 0.747 -15.443 1.00 25.00 H new ATOM 0 HD11 ILE A 10 -11.999 -0.125 -13.575 1.00 25.00 H new ATOM 0 HD12 ILE A 10 -10.890 0.042 -14.956 1.00 25.00 H new ATOM 0 HD13 ILE A 10 -10.268 -0.488 -13.376 1.00 25.00 H new ATOM 141 N CYS A 11 -5.998 1.018 -13.481 1.00 25.00 N ATOM 142 CA CYS A 11 -4.618 1.254 -13.854 1.00 25.00 C ATOM 143 C CYS A 11 -4.548 1.453 -15.358 1.00 25.00 C ATOM 144 O CYS A 11 -4.791 0.527 -16.136 1.00 25.00 O ATOM 145 CB CYS A 11 -3.766 0.067 -13.432 1.00 25.00 C ATOM 146 SG CYS A 11 -2.492 0.434 -12.184 1.00 25.00 S ATOM 0 H CYS A 11 -6.236 0.035 -13.348 1.00 25.00 H new ATOM 0 HA CYS A 11 -4.238 2.145 -13.354 1.00 25.00 H new ATOM 0 HB2 CYS A 11 -4.422 -0.710 -13.041 1.00 25.00 H new ATOM 0 HB3 CYS A 11 -3.278 -0.343 -14.316 1.00 25.00 H new ATOM 151 N SER A 12 -4.252 2.673 -15.764 1.00 25.00 N ATOM 152 CA SER A 12 -4.120 3.006 -17.170 1.00 25.00 C ATOM 153 C SER A 12 -2.801 2.453 -17.704 1.00 25.00 C ATOM 154 O SER A 12 -1.893 2.164 -16.928 1.00 25.00 O ATOM 155 CB SER A 12 -4.136 4.521 -17.324 1.00 25.00 C ATOM 156 OG SER A 12 -4.954 5.101 -16.321 1.00 25.00 O ATOM 0 H SER A 12 -4.097 3.458 -15.132 1.00 25.00 H new ATOM 0 HA SER A 12 -4.946 2.569 -17.731 1.00 25.00 H new ATOM 0 HB2 SER A 12 -3.122 4.913 -17.250 1.00 25.00 H new ATOM 0 HB3 SER A 12 -4.511 4.791 -18.311 1.00 25.00 H new ATOM 0 HG SER A 12 -4.958 6.075 -16.425 1.00 25.00 H new ATOM 162 N LEU A 13 -2.669 2.384 -19.021 1.00 25.00 N ATOM 163 CA LEU A 13 -1.430 1.902 -19.634 1.00 25.00 C ATOM 164 C LEU A 13 -0.237 2.727 -19.170 1.00 25.00 C ATOM 165 O LEU A 13 0.807 2.185 -18.872 1.00 25.00 O ATOM 166 CB LEU A 13 -1.530 1.974 -21.165 1.00 25.00 C ATOM 167 CG LEU A 13 -2.199 0.767 -21.842 1.00 25.00 C ATOM 168 CD1 LEU A 13 -2.474 1.086 -23.305 1.00 25.00 C ATOM 169 CD2 LEU A 13 -1.308 -0.478 -21.748 1.00 25.00 C ATOM 0 H LEU A 13 -3.396 2.652 -19.685 1.00 25.00 H new ATOM 0 HA LEU A 13 -1.286 0.867 -19.326 1.00 25.00 H new ATOM 0 HB2 LEU A 13 -2.085 2.873 -21.434 1.00 25.00 H new ATOM 0 HB3 LEU A 13 -0.525 2.086 -21.572 1.00 25.00 H new ATOM 0 HG LEU A 13 -3.137 0.561 -21.326 1.00 25.00 H new ATOM 0 HD11 LEU A 13 -2.948 0.228 -23.782 1.00 25.00 H new ATOM 0 HD12 LEU A 13 -3.136 1.949 -23.371 1.00 25.00 H new ATOM 0 HD13 LEU A 13 -1.535 1.309 -23.811 1.00 25.00 H new ATOM 0 HD21 LEU A 13 -1.804 -1.318 -22.234 1.00 25.00 H new ATOM 0 HD22 LEU A 13 -0.356 -0.283 -22.243 1.00 25.00 H new ATOM 0 HD23 LEU A 13 -1.129 -0.719 -20.700 1.00 25.00 H new ATOM 181 N TYR A 14 -0.423 4.033 -19.057 1.00 25.00 N ATOM 182 CA TYR A 14 0.653 4.923 -18.625 1.00 25.00 C ATOM 183 C TYR A 14 1.074 4.629 -17.185 1.00 25.00 C ATOM 184 O TYR A 14 2.250 4.652 -16.856 1.00 25.00 O ATOM 185 CB TYR A 14 0.196 6.378 -18.736 1.00 25.00 C ATOM 186 CG TYR A 14 -0.941 6.550 -19.712 1.00 25.00 C ATOM 187 CD1 TYR A 14 -0.734 6.382 -21.096 1.00 25.00 C ATOM 188 CD2 TYR A 14 -2.239 6.847 -19.254 1.00 25.00 C ATOM 189 CE1 TYR A 14 -1.811 6.499 -22.009 1.00 25.00 C ATOM 190 CE2 TYR A 14 -3.319 6.965 -20.164 1.00 25.00 C ATOM 191 CZ TYR A 14 -3.092 6.791 -21.534 1.00 25.00 C ATOM 192 OH TYR A 14 -4.128 6.906 -22.422 1.00 25.00 O ATOM 0 H TYR A 14 -1.306 4.503 -19.257 1.00 25.00 H new ATOM 0 HA TYR A 14 1.512 4.753 -19.274 1.00 25.00 H new ATOM 0 HB2 TYR A 14 -0.115 6.734 -17.754 1.00 25.00 H new ATOM 0 HB3 TYR A 14 1.037 6.997 -19.049 1.00 25.00 H new ATOM 0 HD1 TYR A 14 0.257 6.162 -21.465 1.00 25.00 H new ATOM 0 HD2 TYR A 14 -2.413 6.986 -18.197 1.00 25.00 H new ATOM 0 HE1 TYR A 14 -1.643 6.363 -23.067 1.00 25.00 H new ATOM 0 HE2 TYR A 14 -4.312 7.188 -19.802 1.00 25.00 H new ATOM 0 HH TYR A 14 -4.954 7.110 -21.936 1.00 25.00 H new ATOM 202 N GLN A 15 0.100 4.327 -16.337 1.00 25.00 N ATOM 203 CA GLN A 15 0.375 4.032 -14.931 1.00 25.00 C ATOM 204 C GLN A 15 1.187 2.750 -14.850 1.00 25.00 C ATOM 205 O GLN A 15 2.140 2.658 -14.099 1.00 25.00 O ATOM 206 CB GLN A 15 -0.934 3.860 -14.143 1.00 25.00 C ATOM 207 CG GLN A 15 -1.845 5.102 -14.139 1.00 25.00 C ATOM 208 CD GLN A 15 -1.431 6.132 -13.106 1.00 25.00 C ATOM 209 OE1 GLN A 15 -0.351 6.678 -13.166 1.00 25.00 O ATOM 210 NE2 GLN A 15 -2.304 6.417 -12.177 1.00 25.00 N ATOM 0 H GLN A 15 -0.886 4.279 -16.594 1.00 25.00 H new ATOM 0 HA GLN A 15 0.931 4.862 -14.496 1.00 25.00 H new ATOM 0 HB2 GLN A 15 -1.488 3.020 -14.562 1.00 25.00 H new ATOM 0 HB3 GLN A 15 -0.692 3.600 -13.113 1.00 25.00 H new ATOM 0 HG2 GLN A 15 -1.831 5.560 -15.128 1.00 25.00 H new ATOM 0 HG3 GLN A 15 -2.872 4.793 -13.945 1.00 25.00 H new ATOM 0 HE21 GLN A 15 -3.204 5.937 -12.158 1.00 25.00 H new ATOM 0 HE22 GLN A 15 -2.086 7.120 -11.471 1.00 25.00 H new ATOM 219 N LEU A 16 0.822 1.777 -15.675 1.00 25.00 N ATOM 220 CA LEU A 16 1.552 0.515 -15.720 1.00 25.00 C ATOM 221 C LEU A 16 2.972 0.732 -16.258 1.00 25.00 C ATOM 222 O LEU A 16 3.934 0.204 -15.707 1.00 25.00 O ATOM 223 CB LEU A 16 0.800 -0.492 -16.598 1.00 25.00 C ATOM 224 CG LEU A 16 -0.603 -0.898 -16.114 1.00 25.00 C ATOM 225 CD1 LEU A 16 -1.300 -1.686 -17.206 1.00 25.00 C ATOM 226 CD2 LEU A 16 -0.559 -1.722 -14.832 1.00 25.00 C ATOM 0 H LEU A 16 0.032 1.835 -16.317 1.00 25.00 H new ATOM 0 HA LEU A 16 1.626 0.118 -14.708 1.00 25.00 H new ATOM 0 HB2 LEU A 16 0.709 -0.073 -17.600 1.00 25.00 H new ATOM 0 HB3 LEU A 16 1.407 -1.393 -16.684 1.00 25.00 H new ATOM 0 HG LEU A 16 -1.155 0.015 -15.892 1.00 25.00 H new ATOM 0 HD11 LEU A 16 -2.295 -1.976 -16.867 1.00 25.00 H new ATOM 0 HD12 LEU A 16 -1.387 -1.070 -18.101 1.00 25.00 H new ATOM 0 HD13 LEU A 16 -0.720 -2.580 -17.436 1.00 25.00 H new ATOM 0 HD21 LEU A 16 -1.574 -1.983 -14.532 1.00 25.00 H new ATOM 0 HD22 LEU A 16 0.014 -2.633 -15.004 1.00 25.00 H new ATOM 0 HD23 LEU A 16 -0.086 -1.140 -14.041 1.00 25.00 H new ATOM 238 N GLU A 17 3.105 1.535 -17.308 1.00 25.00 N ATOM 239 CA GLU A 17 4.420 1.822 -17.899 1.00 25.00 C ATOM 240 C GLU A 17 5.332 2.508 -16.888 1.00 25.00 C ATOM 241 O GLU A 17 6.527 2.256 -16.861 1.00 25.00 O ATOM 242 CB GLU A 17 4.281 2.727 -19.133 1.00 25.00 C ATOM 243 CG GLU A 17 3.657 2.054 -20.359 1.00 25.00 C ATOM 244 CD GLU A 17 4.677 1.370 -21.233 1.00 25.00 C ATOM 245 OE1 GLU A 17 4.927 1.719 -22.344 1.00 25.00 O ATOM 246 OE2 GLU A 17 5.217 0.337 -20.693 1.00 25.00 O ATOM 0 H GLU A 17 2.324 2.001 -17.771 1.00 25.00 H new ATOM 0 HA GLU A 17 4.857 0.868 -18.195 1.00 25.00 H new ATOM 0 HB2 GLU A 17 3.676 3.593 -18.864 1.00 25.00 H new ATOM 0 HB3 GLU A 17 5.268 3.100 -19.405 1.00 25.00 H new ATOM 0 HG2 GLU A 17 2.919 1.323 -20.030 1.00 25.00 H new ATOM 0 HG3 GLU A 17 3.125 2.802 -20.947 1.00 25.00 H new ATOM 254 N ASN A 18 4.757 3.346 -16.035 1.00 25.00 N ATOM 255 CA ASN A 18 5.521 4.041 -14.996 1.00 25.00 C ATOM 256 C ASN A 18 6.140 3.089 -13.971 1.00 25.00 C ATOM 257 O ASN A 18 7.046 3.477 -13.245 1.00 25.00 O ATOM 258 CB ASN A 18 4.617 5.036 -14.259 1.00 25.00 C ATOM 259 CG ASN A 18 4.717 6.427 -14.820 1.00 25.00 C ATOM 260 OD1 ASN A 18 5.621 7.169 -14.502 1.00 25.00 O ATOM 261 ND2 ASN A 18 3.779 6.789 -15.652 1.00 25.00 N ATOM 0 H ASN A 18 3.761 3.564 -16.039 1.00 25.00 H new ATOM 0 HA ASN A 18 6.335 4.557 -15.505 1.00 25.00 H new ATOM 0 HB2 ASN A 18 3.583 4.697 -14.319 1.00 25.00 H new ATOM 0 HB3 ASN A 18 4.886 5.053 -13.203 1.00 25.00 H new ATOM 0 HD21 ASN A 18 3.791 7.724 -16.058 1.00 25.00 H new ATOM 0 HD22 ASN A 18 3.034 6.136 -15.896 1.00 25.00 H new ATOM 268 N TYR A 19 5.678 1.845 -13.910 1.00 25.00 N ATOM 269 CA TYR A 19 6.239 0.881 -12.959 1.00 25.00 C ATOM 270 C TYR A 19 7.421 0.141 -13.583 1.00 25.00 C ATOM 271 O TYR A 19 7.977 -0.790 -12.996 1.00 25.00 O ATOM 272 CB TYR A 19 5.161 -0.110 -12.500 1.00 25.00 C ATOM 273 CG TYR A 19 3.904 0.551 -11.931 1.00 25.00 C ATOM 274 CD1 TYR A 19 3.943 1.836 -11.340 1.00 25.00 C ATOM 275 CD2 TYR A 19 2.663 -0.119 -11.994 1.00 25.00 C ATOM 276 CE1 TYR A 19 2.756 2.442 -10.842 1.00 25.00 C ATOM 277 CE2 TYR A 19 1.483 0.482 -11.496 1.00 25.00 C ATOM 278 CZ TYR A 19 1.538 1.755 -10.928 1.00 25.00 C ATOM 279 OH TYR A 19 0.385 2.330 -10.461 1.00 25.00 O ATOM 0 H TYR A 19 4.928 1.480 -14.497 1.00 25.00 H new ATOM 0 HA TYR A 19 6.598 1.425 -12.086 1.00 25.00 H new ATOM 0 HB2 TYR A 19 4.877 -0.738 -13.344 1.00 25.00 H new ATOM 0 HB3 TYR A 19 5.587 -0.768 -11.742 1.00 25.00 H new ATOM 0 HD1 TYR A 19 4.883 2.362 -11.266 1.00 25.00 H new ATOM 0 HD2 TYR A 19 2.614 -1.106 -12.429 1.00 25.00 H new ATOM 0 HE1 TYR A 19 2.794 3.427 -10.400 1.00 25.00 H new ATOM 0 HE2 TYR A 19 0.541 -0.044 -11.555 1.00 25.00 H new ATOM 0 HH TYR A 19 -0.366 1.716 -10.600 1.00 25.00 H new ATOM 289 N CYS A 20 7.796 0.553 -14.782 1.00 25.00 N ATOM 290 CA CYS A 20 8.899 -0.066 -15.503 1.00 25.00 C ATOM 291 C CYS A 20 9.843 0.968 -16.113 1.00 25.00 C ATOM 292 O CYS A 20 9.517 2.136 -16.286 1.00 25.00 O ATOM 293 CB CYS A 20 8.352 -0.945 -16.624 1.00 25.00 C ATOM 294 SG CYS A 20 9.561 -2.187 -17.179 1.00 25.00 S ATOM 0 H CYS A 20 7.349 1.321 -15.282 1.00 25.00 H new ATOM 0 HA CYS A 20 9.461 -0.660 -14.782 1.00 25.00 H new ATOM 0 HB2 CYS A 20 7.449 -1.449 -16.280 1.00 25.00 H new ATOM 0 HB3 CYS A 20 8.065 -0.318 -17.468 1.00 25.00 H new ATOM 299 N ASN A 21 11.027 0.512 -16.517 1.00 25.00 N ATOM 300 CA ASN A 21 11.981 1.361 -17.241 1.00 25.00 C ATOM 301 C ASN A 21 11.504 1.564 -18.689 1.00 25.00 C ATOM 302 O ASN A 21 12.041 1.071 -19.666 1.00 25.00 O ATOM 303 CB ASN A 21 13.427 0.788 -17.144 1.00 25.00 C ATOM 304 CG ASN A 21 14.483 1.811 -17.497 1.00 25.00 C ATOM 305 OD1 ASN A 21 15.334 2.150 -16.714 1.00 25.00 O ATOM 306 ND2 ASN A 21 14.477 2.311 -18.724 1.00 25.00 N ATOM 307 OXT ASN A 21 10.444 2.316 -18.792 1.00 25.00 O ATOM 0 H ASN A 21 11.352 -0.441 -16.357 1.00 25.00 H new ATOM 0 HA ASN A 21 12.020 2.345 -16.774 1.00 25.00 H new ATOM 0 HB2 ASN A 21 13.603 0.425 -16.131 1.00 25.00 H new ATOM 0 HB3 ASN A 21 13.520 -0.069 -17.811 1.00 25.00 H new ATOM 0 HD21 ASN A 21 15.192 2.982 -19.005 1.00 25.00 H new ATOM 0 HD22 ASN A 21 13.757 2.025 -19.388 1.00 25.00 H new ATOM 316 N PHE B 1 -5.451 -3.527 -25.748 1.00 25.00 N ATOM 317 CA PHE B 1 -5.432 -3.579 -24.264 1.00 25.00 C ATOM 318 C PHE B 1 -6.708 -3.064 -23.598 1.00 25.00 C ATOM 319 O PHE B 1 -7.388 -2.182 -24.069 1.00 25.00 O ATOM 320 CB PHE B 1 -4.226 -2.758 -23.788 1.00 25.00 C ATOM 321 CG PHE B 1 -3.912 -2.896 -22.314 1.00 25.00 C ATOM 322 CD1 PHE B 1 -4.527 -2.059 -21.380 1.00 25.00 C ATOM 323 CD2 PHE B 1 -2.992 -3.860 -21.881 1.00 25.00 C ATOM 324 CE1 PHE B 1 -4.239 -2.200 -20.023 1.00 25.00 C ATOM 325 CE2 PHE B 1 -2.695 -3.990 -20.523 1.00 25.00 C ATOM 326 CZ PHE B 1 -3.330 -3.168 -19.596 1.00 25.00 C ATOM 0 H1 PHE B 1 -4.551 -3.893 -26.120 1.00 25.00 H new ATOM 0 H2 PHE B 1 -6.236 -4.108 -26.106 1.00 25.00 H new ATOM 0 H3 PHE B 1 -5.579 -2.543 -26.059 1.00 25.00 H new ATOM 0 HA PHE B 1 -5.361 -4.627 -23.971 1.00 25.00 H new ATOM 0 HB2 PHE B 1 -3.349 -3.058 -24.362 1.00 25.00 H new ATOM 0 HB3 PHE B 1 -4.408 -1.707 -24.010 1.00 25.00 H new ATOM 0 HD1 PHE B 1 -5.225 -1.303 -21.709 1.00 25.00 H new ATOM 0 HD2 PHE B 1 -2.511 -4.505 -22.601 1.00 25.00 H new ATOM 0 HE1 PHE B 1 -4.721 -1.558 -19.301 1.00 25.00 H new ATOM 0 HE2 PHE B 1 -1.976 -4.725 -20.193 1.00 25.00 H new ATOM 0 HZ PHE B 1 -3.118 -3.280 -18.543 1.00 25.00 H new ATOM 337 N VAL B 2 -7.039 -3.645 -22.431 1.00 25.00 N ATOM 338 CA VAL B 2 -8.217 -3.229 -21.662 1.00 25.00 C ATOM 339 C VAL B 2 -7.779 -2.646 -20.329 1.00 25.00 C ATOM 340 O VAL B 2 -7.233 -3.351 -19.468 1.00 25.00 O ATOM 341 CB VAL B 2 -9.179 -4.421 -21.394 1.00 25.00 C ATOM 342 CG1 VAL B 2 -10.433 -3.953 -20.632 1.00 25.00 C ATOM 343 CG2 VAL B 2 -9.594 -5.085 -22.714 1.00 25.00 C ATOM 0 H VAL B 2 -6.506 -4.402 -22.004 1.00 25.00 H new ATOM 0 HA VAL B 2 -8.747 -2.481 -22.252 1.00 25.00 H new ATOM 0 HB VAL B 2 -8.647 -5.149 -20.781 1.00 25.00 H new ATOM 0 HG11 VAL B 2 -11.091 -4.804 -20.456 1.00 25.00 H new ATOM 0 HG12 VAL B 2 -10.138 -3.519 -19.677 1.00 25.00 H new ATOM 0 HG13 VAL B 2 -10.959 -3.204 -21.223 1.00 25.00 H new ATOM 0 HG21 VAL B 2 -10.267 -5.917 -22.507 1.00 25.00 H new ATOM 0 HG22 VAL B 2 -10.102 -4.355 -23.344 1.00 25.00 H new ATOM 0 HG23 VAL B 2 -8.708 -5.455 -23.230 1.00 25.00 H new ATOM 353 N ASN B 3 -8.027 -1.357 -20.152 1.00 25.00 N ATOM 354 CA ASN B 3 -7.738 -0.672 -18.895 1.00 25.00 C ATOM 355 C ASN B 3 -8.695 -1.242 -17.858 1.00 25.00 C ATOM 356 O ASN B 3 -9.896 -1.304 -18.079 1.00 25.00 O ATOM 357 CB ASN B 3 -7.922 0.849 -19.028 1.00 25.00 C ATOM 358 CG ASN B 3 -9.280 1.233 -19.586 1.00 25.00 C ATOM 359 OD1 ASN B 3 -9.618 0.897 -20.708 1.00 25.00 O ATOM 360 ND2 ASN B 3 -10.038 1.978 -18.828 1.00 25.00 N ATOM 0 H ASN B 3 -8.432 -0.756 -20.870 1.00 25.00 H new ATOM 0 HA ASN B 3 -6.700 -0.832 -18.603 1.00 25.00 H new ATOM 0 HB2 ASN B 3 -7.792 1.312 -18.050 1.00 25.00 H new ATOM 0 HB3 ASN B 3 -7.142 1.249 -19.676 1.00 25.00 H new ATOM 0 HD21 ASN B 3 -10.944 2.297 -19.170 1.00 25.00 H new ATOM 0 HD22 ASN B 3 -9.724 2.241 -17.894 1.00 25.00 H new ATOM 367 N GLN B 4 -8.146 -1.713 -16.748 1.00 25.00 N ATOM 368 CA GLN B 4 -8.935 -2.434 -15.754 1.00 25.00 C ATOM 369 C GLN B 4 -8.276 -2.309 -14.389 1.00 25.00 C ATOM 370 O GLN B 4 -7.255 -1.644 -14.240 1.00 25.00 O ATOM 371 CB GLN B 4 -9.038 -3.918 -16.163 1.00 25.00 C ATOM 372 CG GLN B 4 -7.687 -4.652 -16.220 1.00 25.00 C ATOM 373 CD GLN B 4 -7.812 -6.083 -16.703 1.00 25.00 C ATOM 374 OE1 GLN B 4 -7.686 -7.034 -15.927 1.00 25.00 O ATOM 375 NE2 GLN B 4 -8.037 -6.248 -17.980 1.00 25.00 N ATOM 0 H GLN B 4 -7.159 -1.610 -16.511 1.00 25.00 H new ATOM 0 HA GLN B 4 -9.937 -2.008 -15.700 1.00 25.00 H new ATOM 0 HB2 GLN B 4 -9.689 -4.433 -15.457 1.00 25.00 H new ATOM 0 HB3 GLN B 4 -9.515 -3.981 -17.141 1.00 25.00 H new ATOM 0 HG2 GLN B 4 -7.012 -4.109 -16.881 1.00 25.00 H new ATOM 0 HG3 GLN B 4 -7.235 -4.647 -15.228 1.00 25.00 H new ATOM 0 HE21 GLN B 4 -8.135 -5.436 -18.590 1.00 25.00 H new ATOM 0 HE22 GLN B 4 -8.114 -7.189 -18.367 1.00 25.00 H new ATOM 384 N HIS B 5 -8.849 -2.982 -13.405 1.00 25.00 N ATOM 385 CA HIS B 5 -8.228 -3.102 -12.092 1.00 25.00 C ATOM 386 C HIS B 5 -7.284 -4.303 -12.188 1.00 25.00 C ATOM 387 O HIS B 5 -7.706 -5.378 -12.614 1.00 25.00 O ATOM 388 CB HIS B 5 -9.304 -3.350 -11.028 1.00 25.00 C ATOM 389 CG HIS B 5 -10.169 -2.156 -10.758 1.00 25.00 C ATOM 390 ND1 HIS B 5 -9.748 -1.077 -9.990 1.00 25.00 N ATOM 391 CD2 HIS B 5 -11.438 -1.832 -11.136 1.00 25.00 C ATOM 392 CE1 HIS B 5 -10.716 -0.176 -9.936 1.00 25.00 C ATOM 393 NE2 HIS B 5 -11.743 -0.613 -10.607 1.00 25.00 N ATOM 0 H HIS B 5 -9.748 -3.457 -13.489 1.00 25.00 H new ATOM 0 HA HIS B 5 -7.692 -2.196 -11.809 1.00 25.00 H new ATOM 0 HB2 HIS B 5 -9.934 -4.180 -11.348 1.00 25.00 H new ATOM 0 HB3 HIS B 5 -8.821 -3.656 -10.100 1.00 25.00 H new ATOM 0 HD1 HIS B 5 -8.837 -0.993 -9.539 1.00 25.00 H new ATOM 0 HD2 HIS B 5 -12.090 -2.437 -11.749 1.00 25.00 H new ATOM 0 HE1 HIS B 5 -10.663 0.770 -9.418 1.00 25.00 H new ATOM 402 N LEU B 6 -6.019 -4.128 -11.832 1.00 25.00 N ATOM 403 CA LEU B 6 -5.043 -5.227 -11.890 1.00 25.00 C ATOM 404 C LEU B 6 -4.670 -5.519 -10.442 1.00 25.00 C ATOM 405 O LEU B 6 -4.198 -4.631 -9.750 1.00 25.00 O ATOM 406 CB LEU B 6 -3.768 -4.825 -12.663 1.00 25.00 C ATOM 407 CG LEU B 6 -3.724 -4.574 -14.191 1.00 25.00 C ATOM 408 CD1 LEU B 6 -4.226 -5.750 -14.998 1.00 25.00 C ATOM 409 CD2 LEU B 6 -4.470 -3.343 -14.597 1.00 25.00 C ATOM 0 H LEU B 6 -5.638 -3.242 -11.500 1.00 25.00 H new ATOM 0 HA LEU B 6 -5.472 -6.086 -12.405 1.00 25.00 H new ATOM 0 HB2 LEU B 6 -3.403 -3.911 -12.194 1.00 25.00 H new ATOM 0 HB3 LEU B 6 -3.032 -5.603 -12.461 1.00 25.00 H new ATOM 0 HG LEU B 6 -2.667 -4.430 -14.414 1.00 25.00 H new ATOM 0 HD11 LEU B 6 -4.170 -5.513 -16.060 1.00 25.00 H new ATOM 0 HD12 LEU B 6 -3.610 -6.624 -14.789 1.00 25.00 H new ATOM 0 HD13 LEU B 6 -5.260 -5.962 -14.727 1.00 25.00 H new ATOM 0 HD21 LEU B 6 -4.405 -3.218 -15.678 1.00 25.00 H new ATOM 0 HD22 LEU B 6 -5.516 -3.439 -14.305 1.00 25.00 H new ATOM 0 HD23 LEU B 6 -4.034 -2.474 -14.104 1.00 25.00 H new ATOM 421 N CYS B 7 -4.934 -6.728 -9.963 1.00 25.00 N ATOM 422 CA CYS B 7 -4.728 -7.027 -8.536 1.00 25.00 C ATOM 423 C CYS B 7 -3.932 -8.312 -8.290 1.00 25.00 C ATOM 424 O CYS B 7 -2.874 -8.285 -7.681 1.00 25.00 O ATOM 425 CB CYS B 7 -6.094 -7.110 -7.849 1.00 25.00 C ATOM 426 SG CYS B 7 -6.052 -6.692 -6.081 1.00 25.00 S ATOM 0 H CYS B 7 -5.284 -7.507 -10.520 1.00 25.00 H new ATOM 0 HA CYS B 7 -4.129 -6.220 -8.115 1.00 25.00 H new ATOM 0 HB2 CYS B 7 -6.786 -6.438 -8.355 1.00 25.00 H new ATOM 0 HB3 CYS B 7 -6.488 -8.120 -7.965 1.00 25.00 H new ATOM 431 N GLY B 8 -4.433 -9.429 -8.799 1.00 25.00 N ATOM 432 CA GLY B 8 -3.737 -10.704 -8.665 1.00 25.00 C ATOM 433 C GLY B 8 -2.661 -10.860 -9.723 1.00 25.00 C ATOM 434 O GLY B 8 -2.049 -9.884 -10.145 1.00 25.00 O ATOM 0 H GLY B 8 -5.316 -9.480 -9.307 1.00 25.00 H new ATOM 0 HA2 GLY B 8 -3.288 -10.773 -7.674 1.00 25.00 H new ATOM 0 HA3 GLY B 8 -4.453 -11.522 -8.748 1.00 25.00 H new ATOM 438 N SER B 9 -2.491 -12.076 -10.232 1.00 25.00 N ATOM 439 CA SER B 9 -1.496 -12.358 -11.284 1.00 25.00 C ATOM 440 C SER B 9 -1.709 -11.538 -12.571 1.00 25.00 C ATOM 441 O SER B 9 -0.846 -11.484 -13.438 1.00 25.00 O ATOM 442 CB SER B 9 -1.500 -13.856 -11.609 1.00 25.00 C ATOM 443 OG SER B 9 -0.369 -14.212 -12.385 1.00 25.00 O ATOM 0 H SER B 9 -3.028 -12.892 -9.937 1.00 25.00 H new ATOM 0 HA SER B 9 -0.527 -12.056 -10.887 1.00 25.00 H new ATOM 0 HB2 SER B 9 -1.506 -14.432 -10.684 1.00 25.00 H new ATOM 0 HB3 SER B 9 -2.411 -14.112 -12.150 1.00 25.00 H new ATOM 0 HG SER B 9 -0.599 -14.171 -13.337 1.00 25.00 H new ATOM 449 N HIS B 10 -2.827 -10.831 -12.654 1.00 25.00 N ATOM 450 CA HIS B 10 -3.081 -9.930 -13.768 1.00 25.00 C ATOM 451 C HIS B 10 -2.012 -8.852 -13.794 1.00 25.00 C ATOM 452 O HIS B 10 -1.645 -8.373 -14.849 1.00 25.00 O ATOM 453 CB HIS B 10 -4.422 -9.206 -13.592 1.00 25.00 C ATOM 454 CG HIS B 10 -5.616 -10.014 -13.985 1.00 25.00 C ATOM 455 ND1 HIS B 10 -6.729 -9.463 -14.627 1.00 25.00 N ATOM 456 CD2 HIS B 10 -5.920 -11.330 -13.837 1.00 25.00 C ATOM 457 CE1 HIS B 10 -7.621 -10.416 -14.831 1.00 25.00 C ATOM 458 NE2 HIS B 10 -7.153 -11.548 -14.372 1.00 25.00 N ATOM 0 H HIS B 10 -3.574 -10.865 -11.961 1.00 25.00 H new ATOM 0 HA HIS B 10 -3.086 -10.525 -14.681 1.00 25.00 H new ATOM 0 HB2 HIS B 10 -4.527 -8.909 -12.548 1.00 25.00 H new ATOM 0 HB3 HIS B 10 -4.407 -8.291 -14.184 1.00 25.00 H new ATOM 0 HD1 HIS B 10 -6.835 -8.484 -14.894 1.00 25.00 H new ATOM 0 HD2 HIS B 10 -5.291 -12.076 -13.374 1.00 25.00 H new ATOM 0 HE1 HIS B 10 -8.584 -10.282 -15.302 1.00 25.00 H new ATOM 467 N LEU B 11 -1.570 -8.426 -12.621 1.00 25.00 N ATOM 468 CA LEU B 11 -0.651 -7.303 -12.528 1.00 25.00 C ATOM 469 C LEU B 11 0.710 -7.644 -13.118 1.00 25.00 C ATOM 470 O LEU B 11 1.191 -6.949 -13.995 1.00 25.00 O ATOM 471 CB LEU B 11 -0.518 -6.871 -11.071 1.00 25.00 C ATOM 472 CG LEU B 11 0.308 -5.597 -10.812 1.00 25.00 C ATOM 473 CD1 LEU B 11 -0.138 -4.394 -11.648 1.00 25.00 C ATOM 474 CD2 LEU B 11 0.190 -5.241 -9.349 1.00 25.00 C ATOM 0 H LEU B 11 -1.831 -8.838 -11.725 1.00 25.00 H new ATOM 0 HA LEU B 11 -1.056 -6.476 -13.112 1.00 25.00 H new ATOM 0 HB2 LEU B 11 -1.519 -6.719 -10.666 1.00 25.00 H new ATOM 0 HB3 LEU B 11 -0.069 -7.691 -10.510 1.00 25.00 H new ATOM 0 HG LEU B 11 1.336 -5.817 -11.101 1.00 25.00 H new ATOM 0 HD11 LEU B 11 0.489 -3.534 -11.412 1.00 25.00 H new ATOM 0 HD12 LEU B 11 -0.043 -4.632 -12.707 1.00 25.00 H new ATOM 0 HD13 LEU B 11 -1.178 -4.158 -11.421 1.00 25.00 H new ATOM 0 HD21 LEU B 11 0.769 -4.340 -9.146 1.00 25.00 H new ATOM 0 HD22 LEU B 11 -0.856 -5.063 -9.101 1.00 25.00 H new ATOM 0 HD23 LEU B 11 0.572 -6.062 -8.743 1.00 25.00 H new ATOM 486 N VAL B 12 1.302 -8.739 -12.670 1.00 25.00 N ATOM 487 CA VAL B 12 2.618 -9.150 -13.169 1.00 25.00 C ATOM 488 C VAL B 12 2.544 -9.397 -14.674 1.00 25.00 C ATOM 489 O VAL B 12 3.424 -8.983 -15.421 1.00 25.00 O ATOM 490 CB VAL B 12 3.184 -10.404 -12.386 1.00 25.00 C ATOM 491 CG1 VAL B 12 2.129 -11.505 -12.215 1.00 25.00 C ATOM 492 CG2 VAL B 12 4.439 -10.988 -13.064 1.00 25.00 C ATOM 0 H VAL B 12 0.901 -9.360 -11.967 1.00 25.00 H new ATOM 0 HA VAL B 12 3.325 -8.341 -12.988 1.00 25.00 H new ATOM 0 HB VAL B 12 3.461 -10.038 -11.397 1.00 25.00 H new ATOM 0 HG11 VAL B 12 2.564 -12.344 -11.672 1.00 25.00 H new ATOM 0 HG12 VAL B 12 1.280 -11.112 -11.656 1.00 25.00 H new ATOM 0 HG13 VAL B 12 1.793 -11.842 -13.195 1.00 25.00 H new ATOM 0 HG21 VAL B 12 4.794 -11.846 -12.494 1.00 25.00 H new ATOM 0 HG22 VAL B 12 4.192 -11.303 -14.078 1.00 25.00 H new ATOM 0 HG23 VAL B 12 5.220 -10.228 -13.100 1.00 25.00 H new ATOM 502 N GLU B 13 1.453 -9.998 -15.129 1.00 25.00 N ATOM 503 CA GLU B 13 1.267 -10.252 -16.556 1.00 25.00 C ATOM 504 C GLU B 13 1.151 -8.952 -17.348 1.00 25.00 C ATOM 505 O GLU B 13 1.774 -8.805 -18.389 1.00 25.00 O ATOM 506 CB GLU B 13 0.002 -11.084 -16.773 1.00 25.00 C ATOM 507 CG GLU B 13 0.106 -12.528 -16.282 1.00 25.00 C ATOM 508 CD GLU B 13 -1.246 -13.166 -16.103 1.00 25.00 C ATOM 509 OE1 GLU B 13 -2.209 -12.877 -16.758 1.00 25.00 O ATOM 510 OE2 GLU B 13 -1.295 -14.011 -15.121 1.00 25.00 O ATOM 0 H GLU B 13 0.686 -10.318 -14.537 1.00 25.00 H new ATOM 0 HA GLU B 13 2.142 -10.795 -16.912 1.00 25.00 H new ATOM 0 HB2 GLU B 13 -0.830 -10.598 -16.263 1.00 25.00 H new ATOM 0 HB3 GLU B 13 -0.236 -11.091 -17.837 1.00 25.00 H new ATOM 0 HG2 GLU B 13 0.690 -13.111 -16.994 1.00 25.00 H new ATOM 0 HG3 GLU B 13 0.645 -12.550 -15.335 1.00 25.00 H new ATOM 518 N ALA B 14 0.363 -8.005 -16.858 1.00 25.00 N ATOM 519 CA ALA B 14 0.173 -6.745 -17.560 1.00 25.00 C ATOM 520 C ALA B 14 1.487 -5.977 -17.637 1.00 25.00 C ATOM 521 O ALA B 14 1.810 -5.411 -18.669 1.00 25.00 O ATOM 522 CB ALA B 14 -0.895 -5.901 -16.857 1.00 25.00 C ATOM 0 H ALA B 14 -0.152 -8.085 -15.981 1.00 25.00 H new ATOM 0 HA ALA B 14 -0.164 -6.960 -18.574 1.00 25.00 H new ATOM 0 HB1 ALA B 14 -1.027 -4.961 -17.393 1.00 25.00 H new ATOM 0 HB2 ALA B 14 -1.839 -6.446 -16.843 1.00 25.00 H new ATOM 0 HB3 ALA B 14 -0.580 -5.694 -15.834 1.00 25.00 H new ATOM 528 N LEU B 15 2.241 -5.958 -16.550 1.00 25.00 N ATOM 529 CA LEU B 15 3.508 -5.226 -16.529 1.00 25.00 C ATOM 530 C LEU B 15 4.533 -5.891 -17.432 1.00 25.00 C ATOM 531 O LEU B 15 5.276 -5.211 -18.148 1.00 25.00 O ATOM 532 CB LEU B 15 4.046 -5.115 -15.099 1.00 25.00 C ATOM 533 CG LEU B 15 3.167 -4.321 -14.119 1.00 25.00 C ATOM 534 CD1 LEU B 15 3.809 -4.242 -12.738 1.00 25.00 C ATOM 535 CD2 LEU B 15 2.901 -2.935 -14.634 1.00 25.00 C ATOM 0 H LEU B 15 2.007 -6.433 -15.678 1.00 25.00 H new ATOM 0 HA LEU B 15 3.322 -4.220 -16.906 1.00 25.00 H new ATOM 0 HB2 LEU B 15 4.184 -6.121 -14.703 1.00 25.00 H new ATOM 0 HB3 LEU B 15 5.031 -4.649 -15.135 1.00 25.00 H new ATOM 0 HG LEU B 15 2.220 -4.853 -14.032 1.00 25.00 H new ATOM 0 HD11 LEU B 15 3.163 -3.674 -12.068 1.00 25.00 H new ATOM 0 HD12 LEU B 15 3.947 -5.248 -12.343 1.00 25.00 H new ATOM 0 HD13 LEU B 15 4.777 -3.747 -12.815 1.00 25.00 H new ATOM 0 HD21 LEU B 15 2.277 -2.396 -13.921 1.00 25.00 H new ATOM 0 HD22 LEU B 15 3.846 -2.407 -14.762 1.00 25.00 H new ATOM 0 HD23 LEU B 15 2.387 -2.996 -15.593 1.00 25.00 H new ATOM 547 N TYR B 16 4.543 -7.218 -17.444 1.00 25.00 N ATOM 548 CA TYR B 16 5.452 -7.944 -18.319 1.00 25.00 C ATOM 549 C TYR B 16 5.132 -7.615 -19.766 1.00 25.00 C ATOM 550 O TYR B 16 6.023 -7.327 -20.543 1.00 25.00 O ATOM 551 CB TYR B 16 5.336 -9.451 -18.092 1.00 25.00 C ATOM 552 CG TYR B 16 6.169 -10.251 -19.069 1.00 25.00 C ATOM 553 CD1 TYR B 16 7.570 -10.335 -18.932 1.00 25.00 C ATOM 554 CD2 TYR B 16 5.560 -10.917 -20.155 1.00 25.00 C ATOM 555 CE1 TYR B 16 8.354 -11.073 -19.868 1.00 25.00 C ATOM 556 CE2 TYR B 16 6.339 -11.657 -21.084 1.00 25.00 C ATOM 557 CZ TYR B 16 7.724 -11.727 -20.932 1.00 25.00 C ATOM 558 OH TYR B 16 8.454 -12.443 -21.844 1.00 25.00 O ATOM 0 H TYR B 16 3.941 -7.805 -16.867 1.00 25.00 H new ATOM 0 HA TYR B 16 6.474 -7.641 -18.091 1.00 25.00 H new ATOM 0 HB2 TYR B 16 5.649 -9.687 -17.075 1.00 25.00 H new ATOM 0 HB3 TYR B 16 4.291 -9.749 -18.181 1.00 25.00 H new ATOM 0 HD1 TYR B 16 8.056 -9.834 -18.108 1.00 25.00 H new ATOM 0 HD2 TYR B 16 4.489 -10.863 -20.281 1.00 25.00 H new ATOM 0 HE1 TYR B 16 9.427 -11.126 -19.756 1.00 25.00 H new ATOM 0 HE2 TYR B 16 5.859 -12.165 -21.908 1.00 25.00 H new ATOM 0 HH TYR B 16 7.852 -12.830 -22.513 1.00 25.00 H new ATOM 568 N LEU B 17 3.855 -7.629 -20.120 1.00 25.00 N ATOM 569 CA LEU B 17 3.440 -7.343 -21.488 1.00 25.00 C ATOM 570 C LEU B 17 3.665 -5.884 -21.880 1.00 25.00 C ATOM 571 O LEU B 17 4.066 -5.605 -23.002 1.00 25.00 O ATOM 572 CB LEU B 17 1.959 -7.691 -21.666 1.00 25.00 C ATOM 573 CG LEU B 17 1.623 -9.195 -21.666 1.00 25.00 C ATOM 574 CD1 LEU B 17 0.105 -9.365 -21.559 1.00 25.00 C ATOM 575 CD2 LEU B 17 2.138 -9.895 -22.928 1.00 25.00 C ATOM 0 H LEU B 17 3.088 -7.835 -19.480 1.00 25.00 H new ATOM 0 HA LEU B 17 4.058 -7.958 -22.142 1.00 25.00 H new ATOM 0 HB2 LEU B 17 1.393 -7.211 -20.868 1.00 25.00 H new ATOM 0 HB3 LEU B 17 1.613 -7.260 -22.606 1.00 25.00 H new ATOM 0 HG LEU B 17 2.118 -9.657 -20.812 1.00 25.00 H new ATOM 0 HD11 LEU B 17 -0.143 -10.426 -21.558 1.00 25.00 H new ATOM 0 HD12 LEU B 17 -0.248 -8.909 -20.634 1.00 25.00 H new ATOM 0 HD13 LEU B 17 -0.376 -8.881 -22.409 1.00 25.00 H new ATOM 0 HD21 LEU B 17 1.880 -10.953 -22.888 1.00 25.00 H new ATOM 0 HD22 LEU B 17 1.680 -9.443 -23.808 1.00 25.00 H new ATOM 0 HD23 LEU B 17 3.221 -9.787 -22.988 1.00 25.00 H new ATOM 587 N VAL B 18 3.400 -4.953 -20.972 1.00 25.00 N ATOM 588 CA VAL B 18 3.517 -3.530 -21.294 1.00 25.00 C ATOM 589 C VAL B 18 4.986 -3.080 -21.373 1.00 25.00 C ATOM 590 O VAL B 18 5.314 -2.143 -22.104 1.00 25.00 O ATOM 591 CB VAL B 18 2.686 -2.638 -20.296 1.00 25.00 C ATOM 592 CG1 VAL B 18 3.487 -2.260 -19.050 1.00 25.00 C ATOM 593 CG2 VAL B 18 2.188 -1.400 -21.008 1.00 25.00 C ATOM 0 H VAL B 18 3.105 -5.151 -20.016 1.00 25.00 H new ATOM 0 HA VAL B 18 3.087 -3.390 -22.286 1.00 25.00 H new ATOM 0 HB VAL B 18 1.835 -3.227 -19.955 1.00 25.00 H new ATOM 0 HG11 VAL B 18 2.871 -1.645 -18.394 1.00 25.00 H new ATOM 0 HG12 VAL B 18 3.788 -3.165 -18.522 1.00 25.00 H new ATOM 0 HG13 VAL B 18 4.374 -1.699 -19.344 1.00 25.00 H new ATOM 0 HG21 VAL B 18 1.614 -0.787 -20.313 1.00 25.00 H new ATOM 0 HG22 VAL B 18 3.038 -0.828 -21.380 1.00 25.00 H new ATOM 0 HG23 VAL B 18 1.553 -1.692 -21.844 1.00 25.00 H new ATOM 603 N CYS B 19 5.875 -3.766 -20.659 1.00 25.00 N ATOM 604 CA CYS B 19 7.313 -3.457 -20.729 1.00 25.00 C ATOM 605 C CYS B 19 8.053 -4.397 -21.697 1.00 25.00 C ATOM 606 O CYS B 19 9.215 -4.181 -22.060 1.00 25.00 O ATOM 607 CB CYS B 19 7.933 -3.511 -19.341 1.00 25.00 C ATOM 608 SG CYS B 19 9.299 -2.325 -19.176 1.00 25.00 S ATOM 0 H CYS B 19 5.636 -4.532 -20.030 1.00 25.00 H new ATOM 0 HA CYS B 19 7.417 -2.445 -21.120 1.00 25.00 H new ATOM 0 HB2 CYS B 19 7.171 -3.296 -18.592 1.00 25.00 H new ATOM 0 HB3 CYS B 19 8.299 -4.519 -19.144 1.00 25.00 H new ATOM 613 N GLY B 20 7.357 -5.433 -22.126 1.00 25.00 N ATOM 614 CA GLY B 20 7.823 -6.324 -23.178 1.00 25.00 C ATOM 615 C GLY B 20 8.673 -7.466 -22.675 1.00 25.00 C ATOM 616 O GLY B 20 8.268 -8.623 -22.709 1.00 25.00 O ATOM 0 H GLY B 20 6.442 -5.684 -21.751 1.00 25.00 H new ATOM 0 HA2 GLY B 20 6.960 -6.730 -23.706 1.00 25.00 H new ATOM 0 HA3 GLY B 20 8.398 -5.747 -23.902 1.00 25.00 H new ATOM 620 N GLU B 21 9.865 -7.138 -22.205 1.00 25.00 N ATOM 621 CA GLU B 21 10.791 -8.156 -21.706 1.00 25.00 C ATOM 622 C GLU B 21 11.602 -7.695 -20.509 1.00 25.00 C ATOM 623 O GLU B 21 12.231 -8.498 -19.831 1.00 25.00 O ATOM 624 CB GLU B 21 11.752 -8.575 -22.826 1.00 25.00 C ATOM 625 CG GLU B 21 12.702 -7.466 -23.307 1.00 25.00 C ATOM 626 CD GLU B 21 13.631 -7.933 -24.393 1.00 25.00 C ATOM 627 OE1 GLU B 21 13.622 -9.034 -24.856 1.00 25.00 O ATOM 628 OE2 GLU B 21 14.460 -7.030 -24.786 1.00 25.00 O ATOM 0 H GLU B 21 10.218 -6.182 -22.156 1.00 25.00 H new ATOM 0 HA GLU B 21 10.179 -8.997 -21.379 1.00 25.00 H new ATOM 0 HB2 GLU B 21 12.348 -9.419 -22.478 1.00 25.00 H new ATOM 0 HB3 GLU B 21 11.167 -8.927 -23.676 1.00 25.00 H new ATOM 0 HG2 GLU B 21 12.115 -6.623 -23.673 1.00 25.00 H new ATOM 0 HG3 GLU B 21 13.289 -7.103 -22.463 1.00 25.00 H new ATOM 636 N ARG B 22 11.635 -6.390 -20.273 1.00 25.00 N ATOM 637 CA ARG B 22 12.472 -5.855 -19.196 1.00 25.00 C ATOM 638 C ARG B 22 11.961 -6.209 -17.810 1.00 25.00 C ATOM 639 O ARG B 22 12.764 -6.346 -16.888 1.00 25.00 O ATOM 640 CB ARG B 22 12.609 -4.333 -19.316 1.00 25.00 C ATOM 641 CG ARG B 22 13.883 -3.867 -20.045 1.00 25.00 C ATOM 642 CD ARG B 22 15.176 -4.295 -19.312 1.00 25.00 C ATOM 643 NE ARG B 22 15.223 -3.803 -17.920 1.00 25.00 N ATOM 644 CZ ARG B 22 15.760 -2.655 -17.523 1.00 25.00 C ATOM 645 NH1 ARG B 22 16.330 -1.821 -18.359 1.00 25.00 N ATOM 646 NH2 ARG B 22 15.720 -2.336 -16.259 1.00 25.00 N ATOM 0 H ARG B 22 11.107 -5.692 -20.797 1.00 25.00 H new ATOM 0 HA ARG B 22 13.448 -6.326 -19.314 1.00 25.00 H new ATOM 0 HB2 ARG B 22 11.739 -3.942 -19.844 1.00 25.00 H new ATOM 0 HB3 ARG B 22 12.597 -3.899 -18.316 1.00 25.00 H new ATOM 0 HG2 ARG B 22 13.890 -4.276 -21.055 1.00 25.00 H new ATOM 0 HG3 ARG B 22 13.866 -2.781 -20.141 1.00 25.00 H new ATOM 0 HD2 ARG B 22 15.248 -5.383 -19.313 1.00 25.00 H new ATOM 0 HD3 ARG B 22 16.041 -3.918 -19.857 1.00 25.00 H new ATOM 0 HE ARG B 22 14.807 -4.396 -17.202 1.00 25.00 H new ATOM 0 HH11 ARG B 22 16.372 -2.045 -19.353 1.00 25.00 H new ATOM 0 HH12 ARG B 22 16.731 -0.949 -18.015 1.00 25.00 H new ATOM 0 HH21 ARG B 22 15.280 -2.965 -15.588 1.00 25.00 H new ATOM 0 HH22 ARG B 22 16.129 -1.457 -15.942 1.00 25.00 H new ATOM 660 N GLY B 23 10.650 -6.345 -17.653 1.00 25.00 N ATOM 661 CA GLY B 23 10.099 -6.649 -16.338 1.00 25.00 C ATOM 662 C GLY B 23 10.167 -5.458 -15.393 1.00 25.00 C ATOM 663 O GLY B 23 10.799 -4.450 -15.697 1.00 25.00 O ATOM 0 H GLY B 23 9.962 -6.252 -18.400 1.00 25.00 H new ATOM 0 HA2 GLY B 23 9.062 -6.966 -16.446 1.00 25.00 H new ATOM 0 HA3 GLY B 23 10.644 -7.487 -15.903 1.00 25.00 H new ATOM 667 N PHE B 24 9.498 -5.558 -14.255 1.00 25.00 N ATOM 668 CA PHE B 24 9.399 -4.456 -13.302 1.00 25.00 C ATOM 669 C PHE B 24 10.123 -4.824 -12.013 1.00 25.00 C ATOM 670 O PHE B 24 10.436 -5.987 -11.782 1.00 25.00 O ATOM 671 CB PHE B 24 7.924 -4.175 -12.999 1.00 25.00 C ATOM 672 CG PHE B 24 7.184 -5.368 -12.445 1.00 25.00 C ATOM 673 CD1 PHE B 24 6.652 -6.341 -13.311 1.00 25.00 C ATOM 674 CD2 PHE B 24 7.024 -5.532 -11.055 1.00 25.00 C ATOM 675 CE1 PHE B 24 5.968 -7.464 -12.805 1.00 25.00 C ATOM 676 CE2 PHE B 24 6.340 -6.661 -10.531 1.00 25.00 C ATOM 677 CZ PHE B 24 5.814 -7.629 -11.411 1.00 25.00 C ATOM 0 H PHE B 24 9.008 -6.403 -13.963 1.00 25.00 H new ATOM 0 HA PHE B 24 9.859 -3.566 -13.731 1.00 25.00 H new ATOM 0 HB2 PHE B 24 7.858 -3.354 -12.286 1.00 25.00 H new ATOM 0 HB3 PHE B 24 7.431 -3.844 -13.913 1.00 25.00 H new ATOM 0 HD1 PHE B 24 6.770 -6.225 -14.378 1.00 25.00 H new ATOM 0 HD2 PHE B 24 7.426 -4.791 -10.380 1.00 25.00 H new ATOM 0 HE1 PHE B 24 5.561 -8.199 -13.484 1.00 25.00 H new ATOM 0 HE2 PHE B 24 6.223 -6.778 -9.464 1.00 25.00 H new ATOM 0 HZ PHE B 24 5.296 -8.492 -11.021 1.00 25.00 H new