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= 0.0883 K(o=0.16,f=-2.2) USER MOD Set 1.2: B 10 HIS : no HE2:sc= 0.0754 K(o=0.16,f=-1) USER MOD Set 2.1: A 12 SER OG : rot 180:sc= 0.38 USER MOD Set 2.2: A 15 GLN : amide:sc= 0.41 K(o=0.79,f=-0.071) USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=-0.29) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc=-0.00481 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= -0.0271 K(o=-0.027,f=-0.6) USER MOD Single : A 19 TYR OH : rot 146:sc= 0.00658 USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 1 PHE N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 3 ASN : amide:sc= 0.0744 X(o=0.074,f=0) USER MOD Single : B 5 HIS : no HE2:sc= -0.417 K(o=-0.42,f=-3!) USER MOD Single : B 9 SER OG : rot 180:sc= 0.0563 USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 9 N ILE A 2 1.189 0.599 -4.073 1.00 25.00 N ATOM 10 CA ILE A 2 0.833 0.779 -5.478 1.00 25.00 C ATOM 11 C ILE A 2 0.042 -0.425 -6.031 1.00 25.00 C ATOM 12 O ILE A 2 -0.867 -0.256 -6.836 1.00 25.00 O ATOM 13 CB ILE A 2 2.115 1.071 -6.332 1.00 25.00 C ATOM 14 CG1 ILE A 2 1.745 1.543 -7.748 1.00 25.00 C ATOM 15 CG2 ILE A 2 3.053 -0.185 -6.374 1.00 25.00 C ATOM 16 CD1 ILE A 2 1.094 2.944 -7.793 1.00 25.00 C ATOM 0 HA ILE A 2 0.172 1.643 -5.549 1.00 25.00 H new ATOM 0 HB ILE A 2 2.663 1.882 -5.852 1.00 25.00 H new ATOM 0 HG12 ILE A 2 2.644 1.552 -8.364 1.00 25.00 H new ATOM 0 HG13 ILE A 2 1.061 0.821 -8.193 1.00 25.00 H new ATOM 0 HG21 ILE A 2 3.936 0.040 -6.972 1.00 25.00 H new ATOM 0 HG22 ILE A 2 3.358 -0.446 -5.360 1.00 25.00 H new ATOM 0 HG23 ILE A 2 2.518 -1.024 -6.819 1.00 25.00 H new ATOM 0 HD11 ILE A 2 0.863 3.205 -8.826 1.00 25.00 H new ATOM 0 HD12 ILE A 2 0.176 2.937 -7.206 1.00 25.00 H new ATOM 0 HD13 ILE A 2 1.784 3.679 -7.379 1.00 25.00 H new ATOM 28 N VAL A 3 0.329 -1.629 -5.538 1.00 25.00 N ATOM 29 CA VAL A 3 -0.428 -2.809 -5.976 1.00 25.00 C ATOM 30 C VAL A 3 -1.877 -2.652 -5.532 1.00 25.00 C ATOM 31 O VAL A 3 -2.805 -2.886 -6.297 1.00 25.00 O ATOM 32 CB VAL A 3 0.148 -4.127 -5.373 1.00 25.00 C ATOM 33 CG1 VAL A 3 -0.691 -5.358 -5.829 1.00 25.00 C ATOM 34 CG2 VAL A 3 1.618 -4.294 -5.818 1.00 25.00 C ATOM 0 H VAL A 3 1.061 -1.815 -4.852 1.00 25.00 H new ATOM 0 HA VAL A 3 -0.354 -2.877 -7.061 1.00 25.00 H new ATOM 0 HB VAL A 3 0.099 -4.067 -4.286 1.00 25.00 H new ATOM 0 HG11 VAL A 3 -0.270 -6.266 -5.396 1.00 25.00 H new ATOM 0 HG12 VAL A 3 -1.722 -5.240 -5.494 1.00 25.00 H new ATOM 0 HG13 VAL A 3 -0.669 -5.431 -6.916 1.00 25.00 H new ATOM 0 HG21 VAL A 3 2.023 -5.215 -5.398 1.00 25.00 H new ATOM 0 HG22 VAL A 3 1.666 -4.340 -6.906 1.00 25.00 H new ATOM 0 HG23 VAL A 3 2.204 -3.445 -5.465 1.00 25.00 H new ATOM 44 N GLU A 4 -2.077 -2.228 -4.293 1.00 25.00 N ATOM 45 CA GLU A 4 -3.413 -2.033 -3.760 1.00 25.00 C ATOM 46 C GLU A 4 -4.161 -0.943 -4.531 1.00 25.00 C ATOM 47 O GLU A 4 -5.341 -1.096 -4.817 1.00 25.00 O ATOM 48 CB GLU A 4 -3.326 -1.667 -2.293 1.00 25.00 C ATOM 49 CG GLU A 4 -4.627 -1.880 -1.559 1.00 25.00 C ATOM 50 CD GLU A 4 -4.504 -1.566 -0.100 1.00 25.00 C ATOM 51 OE1 GLU A 4 -4.201 -0.480 0.306 1.00 25.00 O ATOM 52 OE2 GLU A 4 -4.740 -2.569 0.684 1.00 25.00 O ATOM 0 H GLU A 4 -1.326 -2.012 -3.637 1.00 25.00 H new ATOM 0 HA GLU A 4 -3.969 -2.964 -3.871 1.00 25.00 H new ATOM 0 HB2 GLU A 4 -2.546 -2.263 -1.820 1.00 25.00 H new ATOM 0 HB3 GLU A 4 -3.029 -0.622 -2.201 1.00 25.00 H new ATOM 0 HG2 GLU A 4 -5.400 -1.252 -2.001 1.00 25.00 H new ATOM 0 HG3 GLU A 4 -4.948 -2.914 -1.682 1.00 25.00 H new ATOM 60 N GLN A 5 -3.473 0.132 -4.911 1.00 25.00 N ATOM 61 CA GLN A 5 -4.114 1.216 -5.673 1.00 25.00 C ATOM 62 C GLN A 5 -4.501 0.742 -7.075 1.00 25.00 C ATOM 63 O GLN A 5 -5.618 1.008 -7.521 1.00 25.00 O ATOM 64 CB GLN A 5 -3.203 2.439 -5.762 1.00 25.00 C ATOM 65 CG GLN A 5 -2.954 3.091 -4.411 1.00 25.00 C ATOM 66 CD GLN A 5 -2.158 4.378 -4.527 1.00 25.00 C ATOM 67 OE1 GLN A 5 -1.121 4.415 -5.139 1.00 25.00 O ATOM 68 NE2 GLN A 5 -2.660 5.428 -3.937 1.00 25.00 N ATOM 0 H GLN A 5 -2.484 0.281 -4.710 1.00 25.00 H new ATOM 0 HA GLN A 5 -5.021 1.502 -5.141 1.00 25.00 H new ATOM 0 HB2 GLN A 5 -2.249 2.144 -6.199 1.00 25.00 H new ATOM 0 HB3 GLN A 5 -3.650 3.170 -6.436 1.00 25.00 H new ATOM 0 HG2 GLN A 5 -3.910 3.300 -3.930 1.00 25.00 H new ATOM 0 HG3 GLN A 5 -2.419 2.393 -3.767 1.00 25.00 H new ATOM 0 HE21 GLN A 5 -3.541 5.355 -3.428 1.00 25.00 H new ATOM 0 HE22 GLN A 5 -2.171 6.322 -3.984 1.00 25.00 H new ATOM 77 N CYS A 6 -3.604 0.022 -7.734 1.00 25.00 N ATOM 78 CA CYS A 6 -3.863 -0.521 -9.071 1.00 25.00 C ATOM 79 C CYS A 6 -4.942 -1.620 -8.999 1.00 25.00 C ATOM 80 O CYS A 6 -5.630 -1.907 -9.988 1.00 25.00 O ATOM 81 CB CYS A 6 -2.550 -1.069 -9.624 1.00 25.00 C ATOM 82 SG CYS A 6 -2.525 -1.505 -11.393 1.00 25.00 S ATOM 0 H CYS A 6 -2.680 -0.204 -7.365 1.00 25.00 H new ATOM 0 HA CYS A 6 -4.238 0.259 -9.734 1.00 25.00 H new ATOM 0 HB2 CYS A 6 -1.770 -0.329 -9.445 1.00 25.00 H new ATOM 0 HB3 CYS A 6 -2.284 -1.957 -9.051 1.00 25.00 H new ATOM 87 N CYS A 7 -5.110 -2.211 -7.831 1.00 25.00 N ATOM 88 CA CYS A 7 -6.179 -3.181 -7.618 1.00 25.00 C ATOM 89 C CYS A 7 -7.530 -2.498 -7.387 1.00 25.00 C ATOM 90 O CYS A 7 -8.507 -2.827 -8.042 1.00 25.00 O ATOM 91 CB CYS A 7 -5.844 -4.079 -6.421 1.00 25.00 C ATOM 92 SG CYS A 7 -7.089 -5.356 -6.030 1.00 25.00 S ATOM 0 H CYS A 7 -4.524 -2.040 -7.014 1.00 25.00 H new ATOM 0 HA CYS A 7 -6.258 -3.785 -8.522 1.00 25.00 H new ATOM 0 HB2 CYS A 7 -4.891 -4.571 -6.613 1.00 25.00 H new ATOM 0 HB3 CYS A 7 -5.706 -3.449 -5.542 1.00 25.00 H new ATOM 97 N THR A 8 -7.599 -1.574 -6.438 1.00 25.00 N ATOM 98 CA THR A 8 -8.880 -0.987 -6.029 1.00 25.00 C ATOM 99 C THR A 8 -9.407 0.019 -7.067 1.00 25.00 C ATOM 100 O THR A 8 -10.613 0.205 -7.211 1.00 25.00 O ATOM 101 CB THR A 8 -8.781 -0.351 -4.599 1.00 25.00 C ATOM 102 OG1 THR A 8 -10.090 -0.056 -4.118 1.00 25.00 O ATOM 103 CG2 THR A 8 -7.939 0.916 -4.578 1.00 25.00 C ATOM 0 H THR A 8 -6.789 -1.212 -5.935 1.00 25.00 H new ATOM 0 HA THR A 8 -9.609 -1.796 -5.978 1.00 25.00 H new ATOM 0 HB THR A 8 -8.289 -1.080 -3.955 1.00 25.00 H new ATOM 0 HG1 THR A 8 -10.028 0.340 -3.224 1.00 25.00 H new ATOM 0 HG21 THR A 8 -7.905 1.313 -3.564 1.00 25.00 H new ATOM 0 HG22 THR A 8 -6.927 0.686 -4.912 1.00 25.00 H new ATOM 0 HG23 THR A 8 -8.381 1.658 -5.243 1.00 25.00 H new ATOM 111 N SER A 9 -8.496 0.603 -7.834 1.00 25.00 N ATOM 112 CA SER A 9 -8.874 1.536 -8.896 1.00 25.00 C ATOM 113 C SER A 9 -8.605 0.885 -10.243 1.00 25.00 C ATOM 114 O SER A 9 -8.041 -0.194 -10.319 1.00 25.00 O ATOM 115 CB SER A 9 -8.063 2.834 -8.774 1.00 25.00 C ATOM 116 OG SER A 9 -8.636 3.862 -9.565 1.00 25.00 O ATOM 0 H SER A 9 -7.492 0.450 -7.744 1.00 25.00 H new ATOM 0 HA SER A 9 -9.933 1.778 -8.807 1.00 25.00 H new ATOM 0 HB2 SER A 9 -8.027 3.149 -7.731 1.00 25.00 H new ATOM 0 HB3 SER A 9 -7.035 2.657 -9.089 1.00 25.00 H new ATOM 0 HG SER A 9 -8.105 4.681 -9.472 1.00 25.00 H new ATOM 122 N ILE A 10 -9.005 1.547 -11.318 1.00 25.00 N ATOM 123 CA ILE A 10 -8.751 1.061 -12.657 1.00 25.00 C ATOM 124 C ILE A 10 -7.354 1.542 -13.024 1.00 25.00 C ATOM 125 O ILE A 10 -7.048 2.734 -12.899 1.00 25.00 O ATOM 126 CB ILE A 10 -9.779 1.633 -13.669 1.00 25.00 C ATOM 127 CG1 ILE A 10 -11.211 1.094 -13.409 1.00 25.00 C ATOM 128 CG2 ILE A 10 -9.347 1.320 -15.134 1.00 25.00 C ATOM 129 CD1 ILE A 10 -11.464 -0.363 -13.818 1.00 25.00 C ATOM 0 H ILE A 10 -9.512 2.431 -11.283 1.00 25.00 H new ATOM 0 HA ILE A 10 -8.836 -0.025 -12.691 1.00 25.00 H new ATOM 0 HB ILE A 10 -9.799 2.714 -13.528 1.00 25.00 H new ATOM 0 HG12 ILE A 10 -11.429 1.196 -12.346 1.00 25.00 H new ATOM 0 HG13 ILE A 10 -11.919 1.729 -13.942 1.00 25.00 H new ATOM 0 HG21 ILE A 10 -10.083 1.730 -15.826 1.00 25.00 H new ATOM 0 HG22 ILE A 10 -8.374 1.770 -15.330 1.00 25.00 H new ATOM 0 HG23 ILE A 10 -9.282 0.241 -15.272 1.00 25.00 H new ATOM 0 HD11 ILE A 10 -12.496 -0.631 -13.590 1.00 25.00 H new ATOM 0 HD12 ILE A 10 -11.287 -0.477 -14.888 1.00 25.00 H new ATOM 0 HD13 ILE A 10 -10.789 -1.018 -13.267 1.00 25.00 H new ATOM 141 N CYS A 11 -6.510 0.632 -13.457 1.00 25.00 N ATOM 142 CA CYS A 11 -5.142 0.994 -13.801 1.00 25.00 C ATOM 143 C CYS A 11 -5.066 1.427 -15.276 1.00 25.00 C ATOM 144 O CYS A 11 -5.960 1.134 -16.089 1.00 25.00 O ATOM 145 CB CYS A 11 -4.213 -0.188 -13.532 1.00 25.00 C ATOM 146 SG CYS A 11 -2.864 0.228 -12.388 1.00 25.00 S ATOM 0 H CYS A 11 -6.737 -0.355 -13.580 1.00 25.00 H new ATOM 0 HA CYS A 11 -4.823 1.833 -13.183 1.00 25.00 H new ATOM 0 HB2 CYS A 11 -4.792 -1.014 -13.119 1.00 25.00 H new ATOM 0 HB3 CYS A 11 -3.790 -0.535 -14.475 1.00 25.00 H new ATOM 151 N SER A 12 -3.987 2.118 -15.621 1.00 25.00 N ATOM 152 CA SER A 12 -3.794 2.648 -16.969 1.00 25.00 C ATOM 153 C SER A 12 -2.434 2.253 -17.529 1.00 25.00 C ATOM 154 O SER A 12 -1.493 1.960 -16.789 1.00 25.00 O ATOM 155 CB SER A 12 -3.924 4.182 -16.961 1.00 25.00 C ATOM 156 OG SER A 12 -4.592 4.638 -15.790 1.00 25.00 O ATOM 0 H SER A 12 -3.223 2.327 -14.979 1.00 25.00 H new ATOM 0 HA SER A 12 -4.566 2.221 -17.608 1.00 25.00 H new ATOM 0 HB2 SER A 12 -2.933 4.633 -17.016 1.00 25.00 H new ATOM 0 HB3 SER A 12 -4.472 4.507 -17.845 1.00 25.00 H new ATOM 0 HG SER A 12 -4.659 5.615 -15.811 1.00 25.00 H new ATOM 162 N LEU A 13 -2.344 2.263 -18.854 1.00 25.00 N ATOM 163 CA LEU A 13 -1.168 1.869 -19.579 1.00 25.00 C ATOM 164 C LEU A 13 0.035 2.730 -19.171 1.00 25.00 C ATOM 165 O LEU A 13 1.122 2.235 -18.954 1.00 25.00 O ATOM 166 CB LEU A 13 -1.504 2.054 -21.065 1.00 25.00 C ATOM 167 CG LEU A 13 -0.367 2.141 -22.071 1.00 25.00 C ATOM 168 CD1 LEU A 13 0.435 0.866 -22.103 1.00 25.00 C ATOM 169 CD2 LEU A 13 -0.920 2.471 -23.440 1.00 25.00 C ATOM 0 H LEU A 13 -3.113 2.555 -19.458 1.00 25.00 H new ATOM 0 HA LEU A 13 -0.894 0.836 -19.365 1.00 25.00 H new ATOM 0 HB2 LEU A 13 -2.145 1.225 -21.363 1.00 25.00 H new ATOM 0 HB3 LEU A 13 -2.096 2.964 -21.158 1.00 25.00 H new ATOM 0 HG LEU A 13 0.309 2.939 -21.763 1.00 25.00 H new ATOM 0 HD11 LEU A 13 1.240 0.961 -22.832 1.00 25.00 H new ATOM 0 HD12 LEU A 13 0.859 0.678 -21.117 1.00 25.00 H new ATOM 0 HD13 LEU A 13 -0.213 0.036 -22.384 1.00 25.00 H new ATOM 0 HD21 LEU A 13 -0.102 2.532 -24.158 1.00 25.00 H new ATOM 0 HD22 LEU A 13 -1.616 1.691 -23.749 1.00 25.00 H new ATOM 0 HD23 LEU A 13 -1.441 3.428 -23.401 1.00 25.00 H new ATOM 181 N TYR A 14 -0.195 4.020 -19.042 1.00 25.00 N ATOM 182 CA TYR A 14 0.864 4.968 -18.695 1.00 25.00 C ATOM 183 C TYR A 14 1.369 4.748 -17.284 1.00 25.00 C ATOM 184 O TYR A 14 2.542 4.880 -16.999 1.00 25.00 O ATOM 185 CB TYR A 14 0.321 6.393 -18.849 1.00 25.00 C ATOM 186 CG TYR A 14 -0.848 6.437 -19.823 1.00 25.00 C ATOM 187 CD1 TYR A 14 -0.657 6.304 -21.212 1.00 25.00 C ATOM 188 CD2 TYR A 14 -2.174 6.547 -19.339 1.00 25.00 C ATOM 189 CE1 TYR A 14 -1.766 6.261 -22.094 1.00 25.00 C ATOM 190 CE2 TYR A 14 -3.273 6.514 -20.223 1.00 25.00 C ATOM 191 CZ TYR A 14 -3.057 6.362 -21.590 1.00 25.00 C ATOM 192 OH TYR A 14 -4.142 6.306 -22.413 1.00 25.00 O ATOM 0 H TYR A 14 -1.112 4.447 -19.172 1.00 25.00 H new ATOM 0 HA TYR A 14 1.708 4.813 -19.368 1.00 25.00 H new ATOM 0 HB2 TYR A 14 0.002 6.770 -17.877 1.00 25.00 H new ATOM 0 HB3 TYR A 14 1.115 7.051 -19.201 1.00 25.00 H new ATOM 0 HD1 TYR A 14 0.345 6.234 -21.609 1.00 25.00 H new ATOM 0 HD2 TYR A 14 -2.347 6.658 -18.279 1.00 25.00 H new ATOM 0 HE1 TYR A 14 -1.608 6.150 -23.157 1.00 25.00 H new ATOM 0 HE2 TYR A 14 -4.279 6.606 -19.841 1.00 25.00 H new ATOM 0 HH TYR A 14 -4.961 6.393 -21.881 1.00 25.00 H new ATOM 202 N GLN A 15 0.459 4.392 -16.389 1.00 25.00 N ATOM 203 CA GLN A 15 0.844 4.103 -14.997 1.00 25.00 C ATOM 204 C GLN A 15 1.745 2.868 -14.980 1.00 25.00 C ATOM 205 O GLN A 15 2.799 2.870 -14.364 1.00 25.00 O ATOM 206 CB GLN A 15 -0.374 3.863 -14.096 1.00 25.00 C ATOM 207 CG GLN A 15 -1.385 5.021 -14.104 1.00 25.00 C ATOM 208 CD GLN A 15 -2.202 5.078 -12.826 1.00 25.00 C ATOM 209 OE1 GLN A 15 -1.670 5.216 -11.755 1.00 25.00 O ATOM 210 NE2 GLN A 15 -3.499 4.951 -12.942 1.00 25.00 N ATOM 0 H GLN A 15 -0.537 4.295 -16.587 1.00 25.00 H new ATOM 0 HA GLN A 15 1.372 4.972 -14.605 1.00 25.00 H new ATOM 0 HB2 GLN A 15 -0.877 2.951 -14.416 1.00 25.00 H new ATOM 0 HB3 GLN A 15 -0.032 3.697 -13.074 1.00 25.00 H new ATOM 0 HG2 GLN A 15 -0.854 5.964 -14.236 1.00 25.00 H new ATOM 0 HG3 GLN A 15 -2.055 4.910 -14.957 1.00 25.00 H new ATOM 0 HE21 GLN A 15 -3.920 4.836 -13.864 1.00 25.00 H new ATOM 0 HE22 GLN A 15 -4.089 4.967 -12.110 1.00 25.00 H new ATOM 219 N LEU A 16 1.363 1.848 -15.732 1.00 25.00 N ATOM 220 CA LEU A 16 2.183 0.642 -15.811 1.00 25.00 C ATOM 221 C LEU A 16 3.554 0.946 -16.433 1.00 25.00 C ATOM 222 O LEU A 16 4.571 0.448 -15.958 1.00 25.00 O ATOM 223 CB LEU A 16 1.486 -0.424 -16.648 1.00 25.00 C ATOM 224 CG LEU A 16 0.170 -0.967 -16.079 1.00 25.00 C ATOM 225 CD1 LEU A 16 -0.447 -1.857 -17.122 1.00 25.00 C ATOM 226 CD2 LEU A 16 0.336 -1.733 -14.797 1.00 25.00 C ATOM 0 H LEU A 16 0.508 1.826 -16.288 1.00 25.00 H new ATOM 0 HA LEU A 16 2.325 0.276 -14.794 1.00 25.00 H new ATOM 0 HB2 LEU A 16 1.289 -0.010 -17.637 1.00 25.00 H new ATOM 0 HB3 LEU A 16 2.173 -1.259 -16.783 1.00 25.00 H new ATOM 0 HG LEU A 16 -0.466 -0.115 -15.838 1.00 25.00 H new ATOM 0 HD11 LEU A 16 -1.387 -2.260 -16.746 1.00 25.00 H new ATOM 0 HD12 LEU A 16 -0.635 -1.280 -18.027 1.00 25.00 H new ATOM 0 HD13 LEU A 16 0.234 -2.677 -17.350 1.00 25.00 H new ATOM 0 HD21 LEU A 16 -0.637 -2.086 -14.455 1.00 25.00 H new ATOM 0 HD22 LEU A 16 0.993 -2.586 -14.966 1.00 25.00 H new ATOM 0 HD23 LEU A 16 0.773 -1.083 -14.039 1.00 25.00 H new ATOM 238 N GLU A 17 3.595 1.787 -17.467 1.00 25.00 N ATOM 239 CA GLU A 17 4.872 2.172 -18.093 1.00 25.00 C ATOM 240 C GLU A 17 5.767 2.896 -17.092 1.00 25.00 C ATOM 241 O GLU A 17 6.967 2.701 -17.078 1.00 25.00 O ATOM 242 CB GLU A 17 4.643 3.060 -19.316 1.00 25.00 C ATOM 243 CG GLU A 17 4.151 2.265 -20.519 1.00 25.00 C ATOM 244 CD GLU A 17 3.985 3.125 -21.743 1.00 25.00 C ATOM 245 OE1 GLU A 17 3.241 4.084 -21.802 1.00 25.00 O ATOM 246 OE2 GLU A 17 4.708 2.739 -22.737 1.00 25.00 O ATOM 0 H GLU A 17 2.771 2.214 -17.889 1.00 25.00 H new ATOM 0 HA GLU A 17 5.367 1.257 -18.417 1.00 25.00 H new ATOM 0 HB2 GLU A 17 3.915 3.833 -19.071 1.00 25.00 H new ATOM 0 HB3 GLU A 17 5.572 3.568 -19.573 1.00 25.00 H new ATOM 0 HG2 GLU A 17 4.856 1.463 -20.735 1.00 25.00 H new ATOM 0 HG3 GLU A 17 3.198 1.795 -20.276 1.00 25.00 H new ATOM 254 N ASN A 18 5.169 3.702 -16.214 1.00 25.00 N ATOM 255 CA ASN A 18 5.946 4.373 -15.155 1.00 25.00 C ATOM 256 C ASN A 18 6.474 3.394 -14.085 1.00 25.00 C ATOM 257 O ASN A 18 7.379 3.751 -13.328 1.00 25.00 O ATOM 258 CB ASN A 18 5.097 5.451 -14.464 1.00 25.00 C ATOM 259 CG ASN A 18 5.096 6.762 -15.217 1.00 25.00 C ATOM 260 OD1 ASN A 18 6.125 7.211 -15.686 1.00 25.00 O ATOM 261 ND2 ASN A 18 3.954 7.369 -15.335 1.00 25.00 N ATOM 0 H ASN A 18 4.170 3.908 -16.208 1.00 25.00 H new ATOM 0 HA ASN A 18 6.805 4.825 -15.650 1.00 25.00 H new ATOM 0 HB2 ASN A 18 4.072 5.093 -14.365 1.00 25.00 H new ATOM 0 HB3 ASN A 18 5.476 5.616 -13.456 1.00 25.00 H new ATOM 0 HD21 ASN A 18 3.897 8.256 -15.836 1.00 25.00 H new ATOM 0 HD22 ASN A 18 3.114 6.959 -14.927 1.00 25.00 H new ATOM 268 N TYR A 19 5.941 2.176 -14.007 1.00 25.00 N ATOM 269 CA TYR A 19 6.458 1.193 -13.041 1.00 25.00 C ATOM 270 C TYR A 19 7.683 0.487 -13.608 1.00 25.00 C ATOM 271 O TYR A 19 8.331 -0.299 -12.914 1.00 25.00 O ATOM 272 CB TYR A 19 5.430 0.101 -12.692 1.00 25.00 C ATOM 273 CG TYR A 19 4.083 0.551 -12.190 1.00 25.00 C ATOM 274 CD1 TYR A 19 3.840 1.857 -11.704 1.00 25.00 C ATOM 275 CD2 TYR A 19 3.014 -0.362 -12.190 1.00 25.00 C ATOM 276 CE1 TYR A 19 2.527 2.236 -11.260 1.00 25.00 C ATOM 277 CE2 TYR A 19 1.722 -0.004 -11.739 1.00 25.00 C ATOM 278 CZ TYR A 19 1.483 1.298 -11.290 1.00 25.00 C ATOM 279 OH TYR A 19 0.211 1.639 -10.890 1.00 25.00 O ATOM 0 H TYR A 19 5.168 1.845 -14.585 1.00 25.00 H new ATOM 0 HA TYR A 19 6.699 1.759 -12.141 1.00 25.00 H new ATOM 0 HB2 TYR A 19 5.271 -0.509 -13.582 1.00 25.00 H new ATOM 0 HB3 TYR A 19 5.872 -0.548 -11.936 1.00 25.00 H new ATOM 0 HD1 TYR A 19 4.647 2.574 -11.666 1.00 25.00 H new ATOM 0 HD2 TYR A 19 3.184 -1.368 -12.545 1.00 25.00 H new ATOM 0 HE1 TYR A 19 2.344 3.239 -10.904 1.00 25.00 H new ATOM 0 HE2 TYR A 19 0.925 -0.732 -11.742 1.00 25.00 H new ATOM 0 HH TYR A 19 -0.444 1.152 -11.432 1.00 25.00 H new ATOM 289 N CYS A 20 7.943 0.691 -14.888 1.00 25.00 N ATOM 290 CA CYS A 20 9.059 0.073 -15.572 1.00 25.00 C ATOM 291 C CYS A 20 9.848 1.147 -16.334 1.00 25.00 C ATOM 292 O CYS A 20 9.764 2.321 -16.036 1.00 25.00 O ATOM 293 CB CYS A 20 8.555 -1.046 -16.486 1.00 25.00 C ATOM 294 SG CYS A 20 7.349 -0.615 -17.772 1.00 25.00 S ATOM 0 H CYS A 20 7.379 1.296 -15.484 1.00 25.00 H new ATOM 0 HA CYS A 20 9.738 -0.385 -14.853 1.00 25.00 H new ATOM 0 HB2 CYS A 20 9.420 -1.493 -16.976 1.00 25.00 H new ATOM 0 HB3 CYS A 20 8.111 -1.817 -15.857 1.00 25.00 H new ATOM 299 N ASN A 21 10.661 0.731 -17.299 1.00 25.00 N ATOM 300 CA ASN A 21 11.443 1.693 -18.084 1.00 25.00 C ATOM 301 C ASN A 21 10.549 2.550 -18.972 1.00 25.00 C ATOM 302 O ASN A 21 9.786 2.123 -19.826 1.00 25.00 O ATOM 303 CB ASN A 21 12.556 1.021 -18.909 1.00 25.00 C ATOM 304 CG ASN A 21 13.569 2.043 -19.362 1.00 25.00 C ATOM 305 OD1 ASN A 21 13.554 2.564 -20.442 1.00 25.00 O ATOM 306 ND2 ASN A 21 14.535 2.291 -18.498 1.00 25.00 N ATOM 307 OXT ASN A 21 10.605 3.799 -18.672 1.00 25.00 O ATOM 0 H ASN A 21 10.798 -0.246 -17.557 1.00 25.00 H new ATOM 0 HA ASN A 21 11.933 2.347 -17.363 1.00 25.00 H new ATOM 0 HB2 ASN A 21 13.047 0.254 -18.311 1.00 25.00 H new ATOM 0 HB3 ASN A 21 12.123 0.521 -19.775 1.00 25.00 H new ATOM 0 HD21 ASN A 21 15.286 2.936 -18.744 1.00 25.00 H new ATOM 0 HD22 ASN A 21 14.530 1.838 -17.584 1.00 25.00 H new ATOM 316 N PHE B 1 -5.042 -1.411 -25.660 1.00 25.00 N ATOM 317 CA PHE B 1 -4.936 -1.633 -24.212 1.00 25.00 C ATOM 318 C PHE B 1 -6.277 -1.719 -23.493 1.00 25.00 C ATOM 319 O PHE B 1 -7.185 -0.970 -23.752 1.00 25.00 O ATOM 320 CB PHE B 1 -4.084 -0.510 -23.598 1.00 25.00 C ATOM 321 CG PHE B 1 -3.796 -0.728 -22.123 1.00 25.00 C ATOM 322 CD1 PHE B 1 -2.673 -1.460 -21.752 1.00 25.00 C ATOM 323 CD2 PHE B 1 -4.651 -0.190 -21.142 1.00 25.00 C ATOM 324 CE1 PHE B 1 -2.394 -1.667 -20.397 1.00 25.00 C ATOM 325 CE2 PHE B 1 -4.379 -0.411 -19.791 1.00 25.00 C ATOM 326 CZ PHE B 1 -3.252 -1.156 -19.425 1.00 25.00 C ATOM 0 H1 PHE B 1 -4.089 -1.365 -26.075 1.00 25.00 H new ATOM 0 H2 PHE B 1 -5.571 -2.195 -26.094 1.00 25.00 H new ATOM 0 H3 PHE B 1 -5.541 -0.516 -25.838 1.00 25.00 H new ATOM 0 HA PHE B 1 -4.466 -2.607 -24.077 1.00 25.00 H new ATOM 0 HB2 PHE B 1 -3.141 -0.438 -24.141 1.00 25.00 H new ATOM 0 HB3 PHE B 1 -4.599 0.442 -23.726 1.00 25.00 H new ATOM 0 HD1 PHE B 1 -2.018 -1.867 -22.508 1.00 25.00 H new ATOM 0 HD2 PHE B 1 -5.513 0.391 -21.434 1.00 25.00 H new ATOM 0 HE1 PHE B 1 -1.515 -2.222 -20.105 1.00 25.00 H new ATOM 0 HE2 PHE B 1 -5.034 -0.009 -19.032 1.00 25.00 H new ATOM 0 HZ PHE B 1 -3.046 -1.336 -18.380 1.00 25.00 H new ATOM 337 N VAL B 2 -6.420 -2.660 -22.555 1.00 25.00 N ATOM 338 CA VAL B 2 -7.669 -2.831 -21.800 1.00 25.00 C ATOM 339 C VAL B 2 -7.533 -2.277 -20.402 1.00 25.00 C ATOM 340 O VAL B 2 -6.821 -2.834 -19.560 1.00 25.00 O ATOM 341 CB VAL B 2 -8.085 -4.326 -21.705 1.00 25.00 C ATOM 342 CG1 VAL B 2 -9.456 -4.473 -21.002 1.00 25.00 C ATOM 343 CG2 VAL B 2 -8.144 -4.961 -23.116 1.00 25.00 C ATOM 0 H VAL B 2 -5.684 -3.318 -22.298 1.00 25.00 H new ATOM 0 HA VAL B 2 -8.440 -2.283 -22.342 1.00 25.00 H new ATOM 0 HB VAL B 2 -7.334 -4.848 -21.112 1.00 25.00 H new ATOM 0 HG11 VAL B 2 -9.726 -5.528 -20.947 1.00 25.00 H new ATOM 0 HG12 VAL B 2 -9.394 -4.062 -19.994 1.00 25.00 H new ATOM 0 HG13 VAL B 2 -10.215 -3.933 -21.568 1.00 25.00 H new ATOM 0 HG21 VAL B 2 -8.437 -6.008 -23.032 1.00 25.00 H new ATOM 0 HG22 VAL B 2 -8.874 -4.428 -23.725 1.00 25.00 H new ATOM 0 HG23 VAL B 2 -7.163 -4.895 -23.586 1.00 25.00 H new ATOM 353 N ASN B 3 -8.220 -1.184 -20.155 1.00 25.00 N ATOM 354 CA ASN B 3 -8.244 -0.575 -18.826 1.00 25.00 C ATOM 355 C ASN B 3 -9.120 -1.433 -17.925 1.00 25.00 C ATOM 356 O ASN B 3 -10.267 -1.703 -18.259 1.00 25.00 O ATOM 357 CB ASN B 3 -8.815 0.846 -18.920 1.00 25.00 C ATOM 358 CG ASN B 3 -7.893 1.774 -19.671 1.00 25.00 C ATOM 359 OD1 ASN B 3 -8.120 2.086 -20.814 1.00 25.00 O ATOM 360 ND2 ASN B 3 -6.858 2.214 -19.020 1.00 25.00 N ATOM 0 H ASN B 3 -8.775 -0.690 -20.854 1.00 25.00 H new ATOM 0 HA ASN B 3 -7.236 -0.516 -18.417 1.00 25.00 H new ATOM 0 HB2 ASN B 3 -9.784 0.816 -19.418 1.00 25.00 H new ATOM 0 HB3 ASN B 3 -8.984 1.236 -17.916 1.00 25.00 H new ATOM 0 HD21 ASN B 3 -6.201 2.848 -19.475 1.00 25.00 H new ATOM 0 HD22 ASN B 3 -6.703 1.926 -18.054 1.00 25.00 H new ATOM 367 N GLN B 4 -8.561 -1.876 -16.808 1.00 25.00 N ATOM 368 CA GLN B 4 -9.273 -2.742 -15.885 1.00 25.00 C ATOM 369 C GLN B 4 -8.591 -2.685 -14.503 1.00 25.00 C ATOM 370 O GLN B 4 -7.516 -2.106 -14.368 1.00 25.00 O ATOM 371 CB GLN B 4 -9.278 -4.202 -16.411 1.00 25.00 C ATOM 372 CG GLN B 4 -7.887 -4.829 -16.591 1.00 25.00 C ATOM 373 CD GLN B 4 -7.965 -6.311 -16.949 1.00 25.00 C ATOM 374 OE1 GLN B 4 -7.570 -7.170 -16.181 1.00 25.00 O ATOM 375 NE2 GLN B 4 -8.462 -6.605 -18.129 1.00 25.00 N ATOM 0 H GLN B 4 -7.610 -1.647 -16.520 1.00 25.00 H new ATOM 0 HA GLN B 4 -10.305 -2.401 -15.798 1.00 25.00 H new ATOM 0 HB2 GLN B 4 -9.852 -4.820 -15.721 1.00 25.00 H new ATOM 0 HB3 GLN B 4 -9.798 -4.226 -17.369 1.00 25.00 H new ATOM 0 HG2 GLN B 4 -7.348 -4.296 -17.374 1.00 25.00 H new ATOM 0 HG3 GLN B 4 -7.314 -4.709 -15.671 1.00 25.00 H new ATOM 0 HE21 GLN B 4 -8.784 -5.860 -18.747 1.00 25.00 H new ATOM 0 HE22 GLN B 4 -8.526 -7.578 -18.427 1.00 25.00 H new ATOM 384 N HIS B 5 -9.206 -3.316 -13.509 1.00 25.00 N ATOM 385 CA HIS B 5 -8.604 -3.462 -12.170 1.00 25.00 C ATOM 386 C HIS B 5 -7.545 -4.553 -12.271 1.00 25.00 C ATOM 387 O HIS B 5 -7.780 -5.568 -12.936 1.00 25.00 O ATOM 388 CB HIS B 5 -9.669 -3.881 -11.149 1.00 25.00 C ATOM 389 CG HIS B 5 -10.636 -2.782 -10.808 1.00 25.00 C ATOM 390 ND1 HIS B 5 -10.332 -1.776 -9.902 1.00 25.00 N ATOM 391 CD2 HIS B 5 -11.905 -2.508 -11.213 1.00 25.00 C ATOM 392 CE1 HIS B 5 -11.361 -0.951 -9.814 1.00 25.00 C ATOM 393 NE2 HIS B 5 -12.320 -1.376 -10.576 1.00 25.00 N ATOM 0 H HIS B 5 -10.129 -3.741 -13.597 1.00 25.00 H new ATOM 0 HA HIS B 5 -8.171 -2.517 -11.843 1.00 25.00 H new ATOM 0 HB2 HIS B 5 -10.223 -4.733 -11.543 1.00 25.00 H new ATOM 0 HB3 HIS B 5 -9.175 -4.216 -10.237 1.00 25.00 H new ATOM 0 HD1 HIS B 5 -9.456 -1.687 -9.387 1.00 25.00 H new ATOM 0 HD2 HIS B 5 -12.484 -3.087 -11.917 1.00 25.00 H new ATOM 0 HE1 HIS B 5 -11.397 -0.061 -9.203 1.00 25.00 H new ATOM 402 N LEU B 6 -6.412 -4.378 -11.609 1.00 25.00 N ATOM 403 CA LEU B 6 -5.340 -5.379 -11.643 1.00 25.00 C ATOM 404 C LEU B 6 -4.916 -5.759 -10.224 1.00 25.00 C ATOM 405 O LEU B 6 -4.337 -4.948 -9.518 1.00 25.00 O ATOM 406 CB LEU B 6 -4.122 -4.836 -12.419 1.00 25.00 C ATOM 407 CG LEU B 6 -4.309 -4.407 -13.887 1.00 25.00 C ATOM 408 CD1 LEU B 6 -3.058 -3.743 -14.408 1.00 25.00 C ATOM 409 CD2 LEU B 6 -4.642 -5.584 -14.797 1.00 25.00 C ATOM 0 H LEU B 6 -6.205 -3.557 -11.041 1.00 25.00 H new ATOM 0 HA LEU B 6 -5.720 -6.266 -12.149 1.00 25.00 H new ATOM 0 HB2 LEU B 6 -3.737 -3.976 -11.870 1.00 25.00 H new ATOM 0 HB3 LEU B 6 -3.347 -5.602 -12.395 1.00 25.00 H new ATOM 0 HG LEU B 6 -5.146 -3.709 -13.899 1.00 25.00 H new ATOM 0 HD11 LEU B 6 -3.209 -3.447 -15.446 1.00 25.00 H new ATOM 0 HD12 LEU B 6 -2.837 -2.861 -13.807 1.00 25.00 H new ATOM 0 HD13 LEU B 6 -2.223 -4.441 -14.347 1.00 25.00 H new ATOM 0 HD21 LEU B 6 -4.764 -5.229 -15.820 1.00 25.00 H new ATOM 0 HD22 LEU B 6 -3.833 -6.313 -14.760 1.00 25.00 H new ATOM 0 HD23 LEU B 6 -5.568 -6.052 -14.462 1.00 25.00 H new ATOM 421 N CYS B 7 -5.188 -6.986 -9.823 1.00 25.00 N ATOM 422 CA CYS B 7 -4.836 -7.440 -8.471 1.00 25.00 C ATOM 423 C CYS B 7 -4.002 -8.712 -8.581 1.00 25.00 C ATOM 424 O CYS B 7 -4.176 -9.498 -9.519 1.00 25.00 O ATOM 425 CB CYS B 7 -6.115 -7.728 -7.682 1.00 25.00 C ATOM 426 SG CYS B 7 -7.343 -6.386 -7.757 1.00 25.00 S ATOM 0 H CYS B 7 -5.648 -7.689 -10.401 1.00 25.00 H new ATOM 0 HA CYS B 7 -4.264 -6.669 -7.955 1.00 25.00 H new ATOM 0 HB2 CYS B 7 -6.567 -8.643 -8.063 1.00 25.00 H new ATOM 0 HB3 CYS B 7 -5.854 -7.911 -6.640 1.00 25.00 H new ATOM 431 N GLY B 8 -3.099 -8.929 -7.630 1.00 25.00 N ATOM 432 CA GLY B 8 -2.285 -10.124 -7.653 1.00 25.00 C ATOM 433 C GLY B 8 -1.484 -10.318 -8.941 1.00 25.00 C ATOM 434 O GLY B 8 -0.880 -9.383 -9.469 1.00 25.00 O ATOM 0 H GLY B 8 -2.919 -8.300 -6.848 1.00 25.00 H new ATOM 0 HA2 GLY B 8 -1.594 -10.094 -6.811 1.00 25.00 H new ATOM 0 HA3 GLY B 8 -2.929 -10.991 -7.506 1.00 25.00 H new ATOM 438 N SER B 9 -1.538 -11.517 -9.494 1.00 25.00 N ATOM 439 CA SER B 9 -0.844 -11.850 -10.732 1.00 25.00 C ATOM 440 C SER B 9 -1.224 -11.008 -11.946 1.00 25.00 C ATOM 441 O SER B 9 -0.466 -10.936 -12.885 1.00 25.00 O ATOM 442 CB SER B 9 -1.094 -13.318 -11.039 1.00 25.00 C ATOM 443 OG SER B 9 -1.151 -14.067 -9.829 1.00 25.00 O ATOM 0 H SER B 9 -2.067 -12.294 -9.097 1.00 25.00 H new ATOM 0 HA SER B 9 0.209 -11.631 -10.556 1.00 25.00 H new ATOM 0 HB2 SER B 9 -2.029 -13.429 -11.589 1.00 25.00 H new ATOM 0 HB3 SER B 9 -0.300 -13.704 -11.678 1.00 25.00 H new ATOM 0 HG SER B 9 -1.314 -15.011 -10.036 1.00 25.00 H new ATOM 449 N HIS B 10 -2.369 -10.330 -11.923 1.00 25.00 N ATOM 450 CA HIS B 10 -2.754 -9.486 -13.065 1.00 25.00 C ATOM 451 C HIS B 10 -1.806 -8.302 -13.207 1.00 25.00 C ATOM 452 O HIS B 10 -1.592 -7.815 -14.315 1.00 25.00 O ATOM 453 CB HIS B 10 -4.195 -9.000 -12.928 1.00 25.00 C ATOM 454 CG HIS B 10 -5.168 -9.755 -13.776 1.00 25.00 C ATOM 455 ND1 HIS B 10 -6.171 -9.148 -14.531 1.00 25.00 N ATOM 456 CD2 HIS B 10 -5.317 -11.083 -14.015 1.00 25.00 C ATOM 457 CE1 HIS B 10 -6.846 -10.083 -15.179 1.00 25.00 C ATOM 458 NE2 HIS B 10 -6.348 -11.253 -14.893 1.00 25.00 N ATOM 0 H HIS B 10 -3.035 -10.342 -11.151 1.00 25.00 H new ATOM 0 HA HIS B 10 -2.684 -10.095 -13.966 1.00 25.00 H new ATOM 0 HB2 HIS B 10 -4.498 -9.080 -11.884 1.00 25.00 H new ATOM 0 HB3 HIS B 10 -4.239 -7.944 -13.193 1.00 25.00 H new ATOM 0 HD1 HIS B 10 -6.354 -8.146 -14.576 1.00 25.00 H new ATOM 0 HD2 HIS B 10 -4.720 -11.872 -13.583 1.00 25.00 H new ATOM 0 HE1 HIS B 10 -7.680 -9.905 -15.842 1.00 25.00 H new ATOM 467 N LEU B 11 -1.229 -7.860 -12.098 1.00 25.00 N ATOM 468 CA LEU B 11 -0.290 -6.743 -12.124 1.00 25.00 C ATOM 469 C LEU B 11 0.927 -7.131 -12.954 1.00 25.00 C ATOM 470 O LEU B 11 1.286 -6.444 -13.905 1.00 25.00 O ATOM 471 CB LEU B 11 0.163 -6.388 -10.698 1.00 25.00 C ATOM 472 CG LEU B 11 0.173 -4.935 -10.191 1.00 25.00 C ATOM 473 CD1 LEU B 11 0.661 -3.889 -11.190 1.00 25.00 C ATOM 474 CD2 LEU B 11 -1.194 -4.568 -9.719 1.00 25.00 C ATOM 0 H LEU B 11 -1.393 -8.255 -11.172 1.00 25.00 H new ATOM 0 HA LEU B 11 -0.784 -5.877 -12.563 1.00 25.00 H new ATOM 0 HB2 LEU B 11 -0.469 -6.956 -10.015 1.00 25.00 H new ATOM 0 HB3 LEU B 11 1.178 -6.769 -10.585 1.00 25.00 H new ATOM 0 HG LEU B 11 0.904 -4.919 -9.382 1.00 25.00 H new ATOM 0 HD11 LEU B 11 0.627 -2.902 -10.729 1.00 25.00 H new ATOM 0 HD12 LEU B 11 1.686 -4.117 -11.484 1.00 25.00 H new ATOM 0 HD13 LEU B 11 0.020 -3.900 -12.071 1.00 25.00 H new ATOM 0 HD21 LEU B 11 -1.191 -3.539 -9.359 1.00 25.00 H new ATOM 0 HD22 LEU B 11 -1.901 -4.662 -10.543 1.00 25.00 H new ATOM 0 HD23 LEU B 11 -1.491 -5.235 -8.909 1.00 25.00 H new ATOM 486 N VAL B 12 1.534 -8.263 -12.618 1.00 25.00 N ATOM 487 CA VAL B 12 2.742 -8.697 -13.295 1.00 25.00 C ATOM 488 C VAL B 12 2.491 -9.180 -14.712 1.00 25.00 C ATOM 489 O VAL B 12 3.316 -8.955 -15.585 1.00 25.00 O ATOM 490 CB VAL B 12 3.515 -9.782 -12.479 1.00 25.00 C ATOM 491 CG1 VAL B 12 4.071 -9.156 -11.206 1.00 25.00 C ATOM 492 CG2 VAL B 12 2.635 -10.971 -12.100 1.00 25.00 C ATOM 0 H VAL B 12 1.209 -8.892 -11.884 1.00 25.00 H new ATOM 0 HA VAL B 12 3.369 -7.808 -13.364 1.00 25.00 H new ATOM 0 HB VAL B 12 4.317 -10.153 -13.117 1.00 25.00 H new ATOM 0 HG11 VAL B 12 4.611 -9.911 -10.635 1.00 25.00 H new ATOM 0 HG12 VAL B 12 4.750 -8.344 -11.466 1.00 25.00 H new ATOM 0 HG13 VAL B 12 3.251 -8.764 -10.605 1.00 25.00 H new ATOM 0 HG21 VAL B 12 3.223 -11.694 -11.535 1.00 25.00 H new ATOM 0 HG22 VAL B 12 1.800 -10.626 -11.490 1.00 25.00 H new ATOM 0 HG23 VAL B 12 2.252 -11.443 -13.005 1.00 25.00 H new ATOM 502 N GLU B 13 1.315 -9.727 -14.968 1.00 25.00 N ATOM 503 CA GLU B 13 0.939 -10.058 -16.346 1.00 25.00 C ATOM 504 C GLU B 13 0.874 -8.788 -17.189 1.00 25.00 C ATOM 505 O GLU B 13 1.373 -8.753 -18.302 1.00 25.00 O ATOM 506 CB GLU B 13 -0.429 -10.756 -16.360 1.00 25.00 C ATOM 507 CG GLU B 13 -0.366 -12.235 -15.933 1.00 25.00 C ATOM 508 CD GLU B 13 -1.733 -12.836 -15.742 1.00 25.00 C ATOM 509 OE1 GLU B 13 -2.682 -12.237 -15.292 1.00 25.00 O ATOM 510 OE2 GLU B 13 -1.796 -14.090 -16.070 1.00 25.00 O ATOM 0 H GLU B 13 0.613 -9.950 -14.263 1.00 25.00 H new ATOM 0 HA GLU B 13 1.690 -10.728 -16.765 1.00 25.00 H new ATOM 0 HB2 GLU B 13 -1.108 -10.222 -15.695 1.00 25.00 H new ATOM 0 HB3 GLU B 13 -0.851 -10.693 -17.363 1.00 25.00 H new ATOM 0 HG2 GLU B 13 0.176 -12.805 -16.687 1.00 25.00 H new ATOM 0 HG3 GLU B 13 0.198 -12.318 -15.004 1.00 25.00 H new ATOM 518 N ALA B 14 0.276 -7.727 -16.644 1.00 25.00 N ATOM 519 CA ALA B 14 0.174 -6.475 -17.364 1.00 25.00 C ATOM 520 C ALA B 14 1.559 -5.883 -17.600 1.00 25.00 C ATOM 521 O ALA B 14 1.851 -5.385 -18.674 1.00 25.00 O ATOM 522 CB ALA B 14 -0.712 -5.508 -16.623 1.00 25.00 C ATOM 0 H ALA B 14 -0.140 -7.718 -15.713 1.00 25.00 H new ATOM 0 HA ALA B 14 -0.281 -6.668 -18.336 1.00 25.00 H new ATOM 0 HB1 ALA B 14 -0.776 -4.573 -17.180 1.00 25.00 H new ATOM 0 HB2 ALA B 14 -1.709 -5.936 -16.517 1.00 25.00 H new ATOM 0 HB3 ALA B 14 -0.293 -5.314 -15.636 1.00 25.00 H new ATOM 528 N LEU B 15 2.429 -5.965 -16.618 1.00 25.00 N ATOM 529 CA LEU B 15 3.792 -5.472 -16.789 1.00 25.00 C ATOM 530 C LEU B 15 4.600 -6.288 -17.790 1.00 25.00 C ATOM 531 O LEU B 15 5.429 -5.745 -18.515 1.00 25.00 O ATOM 532 CB LEU B 15 4.528 -5.446 -15.449 1.00 25.00 C ATOM 533 CG LEU B 15 4.012 -4.478 -14.377 1.00 25.00 C ATOM 534 CD1 LEU B 15 4.906 -4.553 -13.138 1.00 25.00 C ATOM 535 CD2 LEU B 15 3.970 -3.058 -14.928 1.00 25.00 C ATOM 0 H LEU B 15 2.228 -6.362 -15.700 1.00 25.00 H new ATOM 0 HA LEU B 15 3.700 -4.461 -17.186 1.00 25.00 H new ATOM 0 HB2 LEU B 15 4.504 -6.453 -15.033 1.00 25.00 H new ATOM 0 HB3 LEU B 15 5.573 -5.206 -15.644 1.00 25.00 H new ATOM 0 HG LEU B 15 2.999 -4.763 -14.093 1.00 25.00 H new ATOM 0 HD11 LEU B 15 4.535 -3.864 -12.380 1.00 25.00 H new ATOM 0 HD12 LEU B 15 4.895 -5.568 -12.742 1.00 25.00 H new ATOM 0 HD13 LEU B 15 5.926 -4.281 -13.408 1.00 25.00 H new ATOM 0 HD21 LEU B 15 3.602 -2.380 -14.158 1.00 25.00 H new ATOM 0 HD22 LEU B 15 4.973 -2.755 -15.230 1.00 25.00 H new ATOM 0 HD23 LEU B 15 3.305 -3.022 -15.791 1.00 25.00 H new ATOM 547 N TYR B 16 4.352 -7.586 -17.847 1.00 25.00 N ATOM 548 CA TYR B 16 5.051 -8.451 -18.792 1.00 25.00 C ATOM 549 C TYR B 16 4.638 -8.021 -20.191 1.00 25.00 C ATOM 550 O TYR B 16 5.459 -7.888 -21.087 1.00 25.00 O ATOM 551 CB TYR B 16 4.707 -9.921 -18.550 1.00 25.00 C ATOM 552 CG TYR B 16 5.302 -10.823 -19.611 1.00 25.00 C ATOM 553 CD1 TYR B 16 6.646 -11.232 -19.571 1.00 25.00 C ATOM 554 CD2 TYR B 16 4.509 -11.245 -20.700 1.00 25.00 C ATOM 555 CE1 TYR B 16 7.199 -12.057 -20.592 1.00 25.00 C ATOM 556 CE2 TYR B 16 5.051 -12.064 -21.732 1.00 25.00 C ATOM 557 CZ TYR B 16 6.407 -12.464 -21.658 1.00 25.00 C ATOM 558 OH TYR B 16 6.945 -13.241 -22.642 1.00 25.00 O ATOM 0 H TYR B 16 3.675 -8.066 -17.254 1.00 25.00 H new ATOM 0 HA TYR B 16 6.129 -8.356 -18.666 1.00 25.00 H new ATOM 0 HB2 TYR B 16 5.074 -10.223 -17.569 1.00 25.00 H new ATOM 0 HB3 TYR B 16 3.624 -10.043 -18.536 1.00 25.00 H new ATOM 0 HD1 TYR B 16 7.272 -10.915 -18.750 1.00 25.00 H new ATOM 0 HD2 TYR B 16 3.474 -10.942 -20.752 1.00 25.00 H new ATOM 0 HE1 TYR B 16 8.233 -12.366 -20.537 1.00 25.00 H new ATOM 0 HE2 TYR B 16 4.434 -12.376 -22.562 1.00 25.00 H new ATOM 0 HH TYR B 16 6.259 -13.440 -23.314 1.00 25.00 H new ATOM 568 N LEU B 17 3.348 -7.746 -20.358 1.00 25.00 N ATOM 569 CA LEU B 17 2.844 -7.264 -21.652 1.00 25.00 C ATOM 570 C LEU B 17 3.364 -5.855 -22.002 1.00 25.00 C ATOM 571 O LEU B 17 3.621 -5.564 -23.158 1.00 25.00 O ATOM 572 CB LEU B 17 1.312 -7.229 -21.595 1.00 25.00 C ATOM 573 CG LEU B 17 0.622 -8.614 -21.597 1.00 25.00 C ATOM 574 CD1 LEU B 17 -0.842 -8.475 -21.126 1.00 25.00 C ATOM 575 CD2 LEU B 17 0.685 -9.271 -22.984 1.00 25.00 C ATOM 0 H LEU B 17 2.639 -7.844 -19.632 1.00 25.00 H new ATOM 0 HA LEU B 17 3.201 -7.945 -22.425 1.00 25.00 H new ATOM 0 HB2 LEU B 17 1.010 -6.691 -20.696 1.00 25.00 H new ATOM 0 HB3 LEU B 17 0.945 -6.657 -22.447 1.00 25.00 H new ATOM 0 HG LEU B 17 1.158 -9.262 -20.903 1.00 25.00 H new ATOM 0 HD11 LEU B 17 -1.320 -9.454 -21.130 1.00 25.00 H new ATOM 0 HD12 LEU B 17 -0.862 -8.066 -20.116 1.00 25.00 H new ATOM 0 HD13 LEU B 17 -1.379 -7.806 -21.799 1.00 25.00 H new ATOM 0 HD21 LEU B 17 0.191 -10.242 -22.949 1.00 25.00 H new ATOM 0 HD22 LEU B 17 0.182 -8.634 -23.712 1.00 25.00 H new ATOM 0 HD23 LEU B 17 1.727 -9.404 -23.277 1.00 25.00 H new ATOM 587 N VAL B 18 3.464 -4.958 -21.022 1.00 25.00 N ATOM 588 CA VAL B 18 3.802 -3.557 -21.302 1.00 25.00 C ATOM 589 C VAL B 18 5.311 -3.262 -21.421 1.00 25.00 C ATOM 590 O VAL B 18 5.707 -2.311 -22.107 1.00 25.00 O ATOM 591 CB VAL B 18 3.162 -2.608 -20.217 1.00 25.00 C ATOM 592 CG1 VAL B 18 4.065 -2.435 -18.970 1.00 25.00 C ATOM 593 CG2 VAL B 18 2.886 -1.251 -20.824 1.00 25.00 C ATOM 0 H VAL B 18 3.318 -5.170 -20.035 1.00 25.00 H new ATOM 0 HA VAL B 18 3.381 -3.359 -22.288 1.00 25.00 H new ATOM 0 HB VAL B 18 2.234 -3.077 -19.889 1.00 25.00 H new ATOM 0 HG11 VAL B 18 3.576 -1.772 -18.256 1.00 25.00 H new ATOM 0 HG12 VAL B 18 4.235 -3.407 -18.506 1.00 25.00 H new ATOM 0 HG13 VAL B 18 5.020 -2.004 -19.270 1.00 25.00 H new ATOM 0 HG21 VAL B 18 2.444 -0.599 -20.071 1.00 25.00 H new ATOM 0 HG22 VAL B 18 3.820 -0.815 -21.179 1.00 25.00 H new ATOM 0 HG23 VAL B 18 2.195 -1.360 -21.660 1.00 25.00 H new ATOM 603 N CYS B 19 6.130 -4.067 -20.765 1.00 25.00 N ATOM 604 CA CYS B 19 7.575 -3.831 -20.743 1.00 25.00 C ATOM 605 C CYS B 19 8.409 -5.100 -20.891 1.00 25.00 C ATOM 606 O CYS B 19 9.571 -5.027 -21.302 1.00 25.00 O ATOM 607 CB CYS B 19 7.963 -3.143 -19.420 1.00 25.00 C ATOM 608 SG CYS B 19 8.145 -1.321 -19.512 1.00 25.00 S ATOM 0 H CYS B 19 5.827 -4.888 -20.241 1.00 25.00 H new ATOM 0 HA CYS B 19 7.792 -3.200 -21.605 1.00 25.00 H new ATOM 0 HB2 CYS B 19 7.207 -3.379 -18.671 1.00 25.00 H new ATOM 0 HB3 CYS B 19 8.903 -3.569 -19.070 1.00 25.00 H new ATOM 613 N GLY B 20 7.846 -6.252 -20.558 1.00 25.00 N ATOM 614 CA GLY B 20 8.583 -7.501 -20.672 1.00 25.00 C ATOM 615 C GLY B 20 9.861 -7.459 -19.856 1.00 25.00 C ATOM 616 O GLY B 20 9.842 -7.188 -18.656 1.00 25.00 O ATOM 0 H GLY B 20 6.892 -6.348 -20.210 1.00 25.00 H new ATOM 0 HA2 GLY B 20 7.958 -8.327 -20.333 1.00 25.00 H new ATOM 0 HA3 GLY B 20 8.822 -7.691 -21.718 1.00 25.00 H new ATOM 620 N GLU B 21 10.988 -7.678 -20.517 1.00 25.00 N ATOM 621 CA GLU B 21 12.297 -7.688 -19.863 1.00 25.00 C ATOM 622 C GLU B 21 12.719 -6.318 -19.311 1.00 25.00 C ATOM 623 O GLU B 21 13.631 -6.231 -18.511 1.00 25.00 O ATOM 624 CB GLU B 21 13.377 -8.202 -20.838 1.00 25.00 C ATOM 625 CG GLU B 21 13.250 -9.700 -21.186 1.00 25.00 C ATOM 626 CD GLU B 21 14.350 -10.170 -22.108 1.00 25.00 C ATOM 627 OE1 GLU B 21 15.013 -9.424 -22.780 1.00 25.00 O ATOM 628 OE2 GLU B 21 14.506 -11.450 -22.128 1.00 25.00 O ATOM 0 H GLU B 21 11.026 -7.854 -21.521 1.00 25.00 H new ATOM 0 HA GLU B 21 12.202 -8.359 -19.009 1.00 25.00 H new ATOM 0 HB2 GLU B 21 13.326 -7.621 -21.759 1.00 25.00 H new ATOM 0 HB3 GLU B 21 14.360 -8.023 -20.402 1.00 25.00 H new ATOM 0 HG2 GLU B 21 13.273 -10.287 -20.268 1.00 25.00 H new ATOM 0 HG3 GLU B 21 12.283 -9.881 -21.656 1.00 25.00 H new ATOM 636 N ARG B 22 12.047 -5.245 -19.725 1.00 25.00 N ATOM 637 CA ARG B 22 12.378 -3.893 -19.252 1.00 25.00 C ATOM 638 C ARG B 22 11.558 -3.551 -18.006 1.00 25.00 C ATOM 639 O ARG B 22 11.570 -2.400 -17.559 1.00 25.00 O ATOM 640 CB ARG B 22 12.080 -2.874 -20.339 1.00 25.00 C ATOM 641 CG ARG B 22 12.886 -3.087 -21.618 1.00 25.00 C ATOM 642 CD ARG B 22 13.701 -1.843 -21.963 1.00 25.00 C ATOM 643 NE ARG B 22 14.782 -1.606 -20.985 1.00 25.00 N ATOM 644 CZ ARG B 22 16.077 -1.466 -21.282 1.00 25.00 C ATOM 645 NH1 ARG B 22 16.540 -1.502 -22.514 1.00 25.00 N ATOM 646 NH2 ARG B 22 16.931 -1.277 -20.299 1.00 25.00 N ATOM 0 H ARG B 22 11.271 -5.281 -20.386 1.00 25.00 H new ATOM 0 HA ARG B 22 13.439 -3.865 -19.005 1.00 25.00 H new ATOM 0 HB2 ARG B 22 11.017 -2.912 -20.579 1.00 25.00 H new ATOM 0 HB3 ARG B 22 12.284 -1.875 -19.954 1.00 25.00 H new ATOM 0 HG2 ARG B 22 13.553 -3.940 -21.494 1.00 25.00 H new ATOM 0 HG3 ARG B 22 12.213 -3.325 -22.441 1.00 25.00 H new ATOM 0 HD2 ARG B 22 14.130 -1.954 -22.959 1.00 25.00 H new ATOM 0 HD3 ARG B 22 13.043 -0.975 -21.995 1.00 25.00 H new ATOM 0 HE ARG B 22 14.518 -1.544 -20.002 1.00 25.00 H new ATOM 0 HH11 ARG B 22 15.900 -1.642 -23.296 1.00 25.00 H new ATOM 0 HH12 ARG B 22 17.539 -1.390 -22.687 1.00 25.00 H new ATOM 0 HH21 ARG B 22 16.599 -1.240 -19.335 1.00 25.00 H new ATOM 0 HH22 ARG B 22 17.925 -1.167 -20.501 1.00 25.00 H new ATOM 660 N GLY B 23 10.826 -4.525 -17.491 1.00 25.00 N ATOM 661 CA GLY B 23 9.939 -4.309 -16.366 1.00 25.00 C ATOM 662 C GLY B 23 10.354 -4.982 -15.092 1.00 25.00 C ATOM 663 O GLY B 23 11.504 -4.908 -14.675 1.00 25.00 O ATOM 0 H GLY B 23 10.831 -5.483 -17.841 1.00 25.00 H new ATOM 0 HA2 GLY B 23 9.862 -3.237 -16.184 1.00 25.00 H new ATOM 0 HA3 GLY B 23 8.943 -4.659 -16.636 1.00 25.00 H new ATOM 667 N PHE B 24 9.383 -5.573 -14.425 1.00 25.00 N ATOM 668 CA PHE B 24 9.604 -6.232 -13.148 1.00 25.00 C ATOM 669 C PHE B 24 10.450 -7.468 -13.350 1.00 25.00 C ATOM 670 O PHE B 24 10.586 -7.998 -14.463 1.00 25.00 O ATOM 671 CB PHE B 24 8.269 -6.638 -12.503 1.00 25.00 C ATOM 672 CG PHE B 24 7.608 -7.809 -13.190 1.00 25.00 C ATOM 673 CD1 PHE B 24 6.978 -7.644 -14.425 1.00 25.00 C ATOM 674 CD2 PHE B 24 7.640 -9.079 -12.615 1.00 25.00 C ATOM 675 CE1 PHE B 24 6.396 -8.747 -15.098 1.00 25.00 C ATOM 676 CE2 PHE B 24 7.048 -10.192 -13.270 1.00 25.00 C ATOM 677 CZ PHE B 24 6.428 -10.023 -14.514 1.00 25.00 C ATOM 0 H PHE B 24 8.417 -5.611 -14.751 1.00 25.00 H new ATOM 0 HA PHE B 24 10.117 -5.532 -12.488 1.00 25.00 H new ATOM 0 HB2 PHE B 24 8.440 -6.889 -11.456 1.00 25.00 H new ATOM 0 HB3 PHE B 24 7.591 -5.785 -12.520 1.00 25.00 H new ATOM 0 HD1 PHE B 24 6.934 -6.663 -14.873 1.00 25.00 H new ATOM 0 HD2 PHE B 24 8.122 -9.218 -11.658 1.00 25.00 H new ATOM 0 HE1 PHE B 24 5.928 -8.606 -16.061 1.00 25.00 H new ATOM 0 HE2 PHE B 24 7.076 -11.168 -12.809 1.00 25.00 H new ATOM 0 HZ PHE B 24 5.979 -10.866 -15.019 1.00 25.00 H new