USER MOD reduce.3.24.130724 H: found=0, std=0, add=332, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 338 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= 0.774 K(o=1.7,f=-2.1) USER MOD Set 1.2: B 10 HIS : no HE2:sc= 0.88 K(o=1.7,f=-5.2!) USER MOD Single : A 5 GLN : amide:sc= 0 K(o=0,f=-1) USER MOD Single : A 8 THR OG1 : rot -36:sc= 0.0348 USER MOD Single : A 9 SER OG : rot 180:sc= 0.152 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -0.0113 X(o=-0.011,f=-0.3) USER MOD Single : A 18 ASN : amide:sc= 0.562 K(o=0.56,f=0) USER MOD Single : A 19 TYR OH : rot 66:sc= 1.36 USER MOD Single : A 21 ASN : amide:sc= 0.538 K(o=0.54,f=-0.22) USER MOD Single : B 1 PHE N :NH3+ -122:sc= 0.0948 (180deg=0) USER MOD Single : B 3 ASN : amide:sc= -0.0328 K(o=-0.033,f=-1.4!) USER MOD Single : B 5 HIS : no HD1:sc= -2.2 K(o=-2.2,f=-6.9!) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 26 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 29 N VAL A 3 3.501 3.853 -5.182 1.00 25.00 N ATOM 30 CA VAL A 3 3.958 3.501 -6.538 1.00 25.00 C ATOM 31 C VAL A 3 4.058 1.978 -6.766 1.00 25.00 C ATOM 32 O VAL A 3 3.866 1.487 -7.877 1.00 25.00 O ATOM 33 CB VAL A 3 5.355 4.196 -6.820 1.00 25.00 C ATOM 34 CG1 VAL A 3 6.259 4.163 -5.561 1.00 25.00 C ATOM 35 CG2 VAL A 3 6.102 3.553 -8.004 1.00 25.00 C ATOM 0 HA VAL A 3 3.208 3.866 -7.239 1.00 25.00 H new ATOM 0 HB VAL A 3 5.134 5.231 -7.081 1.00 25.00 H new ATOM 0 HG11 VAL A 3 7.210 4.646 -5.783 1.00 25.00 H new ATOM 0 HG12 VAL A 3 5.766 4.691 -4.745 1.00 25.00 H new ATOM 0 HG13 VAL A 3 6.438 3.128 -5.268 1.00 25.00 H new ATOM 0 HG21 VAL A 3 7.052 4.065 -8.156 1.00 25.00 H new ATOM 0 HG22 VAL A 3 6.287 2.501 -7.789 1.00 25.00 H new ATOM 0 HG23 VAL A 3 5.496 3.638 -8.906 1.00 25.00 H new ATOM 45 N GLU A 4 4.317 1.229 -5.706 1.00 25.00 N ATOM 46 CA GLU A 4 4.539 -0.203 -5.801 1.00 25.00 C ATOM 47 C GLU A 4 3.302 -0.929 -6.295 1.00 25.00 C ATOM 48 O GLU A 4 3.408 -1.920 -7.009 1.00 25.00 O ATOM 49 CB GLU A 4 4.949 -0.747 -4.429 1.00 25.00 C ATOM 50 CG GLU A 4 5.488 -2.166 -4.472 1.00 25.00 C ATOM 51 CD GLU A 4 6.790 -2.261 -5.221 1.00 25.00 C ATOM 52 OE1 GLU A 4 7.592 -1.366 -5.270 1.00 25.00 O ATOM 53 OE2 GLU A 4 6.949 -3.384 -5.844 1.00 25.00 O ATOM 0 H GLU A 4 4.379 1.597 -4.757 1.00 25.00 H new ATOM 0 HA GLU A 4 5.336 -0.376 -6.524 1.00 25.00 H new ATOM 0 HB2 GLU A 4 5.708 -0.092 -4.000 1.00 25.00 H new ATOM 0 HB3 GLU A 4 4.087 -0.715 -3.763 1.00 25.00 H new ATOM 0 HG2 GLU A 4 5.630 -2.529 -3.454 1.00 25.00 H new ATOM 0 HG3 GLU A 4 4.752 -2.818 -4.943 1.00 25.00 H new ATOM 61 N GLN A 5 2.134 -0.412 -5.945 1.00 25.00 N ATOM 62 CA GLN A 5 0.867 -1.006 -6.352 1.00 25.00 C ATOM 63 C GLN A 5 0.777 -1.088 -7.874 1.00 25.00 C ATOM 64 O GLN A 5 0.322 -2.089 -8.425 1.00 25.00 O ATOM 65 CB GLN A 5 -0.278 -0.151 -5.803 1.00 25.00 C ATOM 66 CG GLN A 5 -1.669 -0.728 -6.013 1.00 25.00 C ATOM 67 CD GLN A 5 -2.747 0.179 -5.452 1.00 25.00 C ATOM 68 OE1 GLN A 5 -2.484 1.035 -4.628 1.00 25.00 O ATOM 69 NE2 GLN A 5 -3.962 -0.008 -5.900 1.00 25.00 N ATOM 0 H GLN A 5 2.036 0.427 -5.374 1.00 25.00 H new ATOM 0 HA GLN A 5 0.798 -2.018 -5.954 1.00 25.00 H new ATOM 0 HB2 GLN A 5 -0.120 -0.002 -4.735 1.00 25.00 H new ATOM 0 HB3 GLN A 5 -0.234 0.832 -6.272 1.00 25.00 H new ATOM 0 HG2 GLN A 5 -1.842 -0.881 -7.078 1.00 25.00 H new ATOM 0 HG3 GLN A 5 -1.732 -1.706 -5.536 1.00 25.00 H new ATOM 0 HE21 GLN A 5 -4.144 -0.736 -6.591 1.00 25.00 H new ATOM 0 HE22 GLN A 5 -4.727 0.574 -5.558 1.00 25.00 H new ATOM 78 N CYS A 6 1.247 -0.051 -8.552 1.00 25.00 N ATOM 79 CA CYS A 6 1.176 -0.029 -10.017 1.00 25.00 C ATOM 80 C CYS A 6 2.415 -0.629 -10.650 1.00 25.00 C ATOM 81 O CYS A 6 2.390 -1.063 -11.796 1.00 25.00 O ATOM 82 CB CYS A 6 0.978 1.396 -10.531 1.00 25.00 C ATOM 83 SG CYS A 6 -0.605 2.137 -10.019 1.00 25.00 S ATOM 0 H CYS A 6 1.674 0.773 -8.128 1.00 25.00 H new ATOM 0 HA CYS A 6 0.318 -0.637 -10.302 1.00 25.00 H new ATOM 0 HB2 CYS A 6 1.796 2.021 -10.172 1.00 25.00 H new ATOM 0 HB3 CYS A 6 1.034 1.393 -11.620 1.00 25.00 H new ATOM 88 N CYS A 7 3.497 -0.669 -9.898 1.00 25.00 N ATOM 89 CA CYS A 7 4.730 -1.250 -10.392 1.00 25.00 C ATOM 90 C CYS A 7 4.587 -2.767 -10.490 1.00 25.00 C ATOM 91 O CYS A 7 4.983 -3.374 -11.479 1.00 25.00 O ATOM 92 CB CYS A 7 5.886 -0.886 -9.453 1.00 25.00 C ATOM 93 SG CYS A 7 7.543 -1.157 -10.161 1.00 25.00 S ATOM 0 H CYS A 7 3.548 -0.307 -8.946 1.00 25.00 H new ATOM 0 HA CYS A 7 4.942 -0.853 -11.385 1.00 25.00 H new ATOM 0 HB2 CYS A 7 5.792 0.162 -9.170 1.00 25.00 H new ATOM 0 HB3 CYS A 7 5.794 -1.473 -8.539 1.00 25.00 H new ATOM 98 N THR A 8 4.014 -3.373 -9.459 1.00 25.00 N ATOM 99 CA THR A 8 3.893 -4.831 -9.402 1.00 25.00 C ATOM 100 C THR A 8 2.627 -5.380 -10.060 1.00 25.00 C ATOM 101 O THR A 8 2.568 -6.566 -10.382 1.00 25.00 O ATOM 102 CB THR A 8 3.970 -5.336 -7.929 1.00 25.00 C ATOM 103 OG1 THR A 8 4.299 -6.725 -7.919 1.00 25.00 O ATOM 104 CG2 THR A 8 2.652 -5.155 -7.180 1.00 25.00 C ATOM 0 H THR A 8 3.626 -2.884 -8.652 1.00 25.00 H new ATOM 0 HA THR A 8 4.737 -5.210 -9.978 1.00 25.00 H new ATOM 0 HB THR A 8 4.734 -4.742 -7.428 1.00 25.00 H new ATOM 0 HG1 THR A 8 3.861 -7.170 -8.674 1.00 25.00 H new ATOM 0 HG21 THR A 8 2.760 -5.523 -6.160 1.00 25.00 H new ATOM 0 HG22 THR A 8 2.388 -4.098 -7.159 1.00 25.00 H new ATOM 0 HG23 THR A 8 1.866 -5.715 -7.686 1.00 25.00 H new ATOM 112 N SER A 9 1.609 -4.551 -10.259 1.00 25.00 N ATOM 113 CA SER A 9 0.352 -5.037 -10.825 1.00 25.00 C ATOM 114 C SER A 9 -0.286 -4.026 -11.774 1.00 25.00 C ATOM 115 O SER A 9 0.330 -3.035 -12.131 1.00 25.00 O ATOM 116 CB SER A 9 -0.624 -5.419 -9.708 1.00 25.00 C ATOM 117 OG SER A 9 -1.658 -6.259 -10.204 1.00 25.00 O ATOM 0 H SER A 9 1.625 -3.555 -10.042 1.00 25.00 H new ATOM 0 HA SER A 9 0.584 -5.924 -11.414 1.00 25.00 H new ATOM 0 HB2 SER A 9 -0.087 -5.930 -8.909 1.00 25.00 H new ATOM 0 HB3 SER A 9 -1.058 -4.518 -9.275 1.00 25.00 H new ATOM 0 HG SER A 9 -2.269 -6.492 -9.474 1.00 25.00 H new ATOM 123 N ILE A 10 -1.442 -4.366 -12.315 1.00 25.00 N ATOM 124 CA ILE A 10 -2.064 -3.555 -13.362 1.00 25.00 C ATOM 125 C ILE A 10 -2.871 -2.438 -12.717 1.00 25.00 C ATOM 126 O ILE A 10 -3.727 -2.691 -11.874 1.00 25.00 O ATOM 127 CB ILE A 10 -3.019 -4.413 -14.257 1.00 25.00 C ATOM 128 CG1 ILE A 10 -2.283 -5.630 -14.863 1.00 25.00 C ATOM 129 CG2 ILE A 10 -3.649 -3.542 -15.373 1.00 25.00 C ATOM 130 CD1 ILE A 10 -1.197 -5.298 -15.885 1.00 25.00 C ATOM 0 H ILE A 10 -1.973 -5.196 -12.051 1.00 25.00 H new ATOM 0 HA ILE A 10 -1.272 -3.147 -13.990 1.00 25.00 H new ATOM 0 HB ILE A 10 -3.819 -4.793 -13.621 1.00 25.00 H new ATOM 0 HG12 ILE A 10 -1.832 -6.201 -14.052 1.00 25.00 H new ATOM 0 HG13 ILE A 10 -3.019 -6.278 -15.338 1.00 25.00 H new ATOM 0 HG21 ILE A 10 -4.310 -4.156 -15.985 1.00 25.00 H new ATOM 0 HG22 ILE A 10 -4.221 -2.731 -14.922 1.00 25.00 H new ATOM 0 HG23 ILE A 10 -2.860 -3.125 -15.998 1.00 25.00 H new ATOM 0 HD11 ILE A 10 -0.744 -6.221 -16.247 1.00 25.00 H new ATOM 0 HD12 ILE A 10 -1.638 -4.757 -16.722 1.00 25.00 H new ATOM 0 HD13 ILE A 10 -0.433 -4.679 -15.416 1.00 25.00 H new ATOM 142 N CYS A 11 -2.625 -1.211 -13.143 1.00 25.00 N ATOM 143 CA CYS A 11 -3.393 -0.068 -12.669 1.00 25.00 C ATOM 144 C CYS A 11 -4.238 0.496 -13.795 1.00 25.00 C ATOM 145 O CYS A 11 -3.739 1.184 -14.683 1.00 25.00 O ATOM 146 CB CYS A 11 -2.478 1.016 -12.113 1.00 25.00 C ATOM 147 SG CYS A 11 -1.985 0.698 -10.394 1.00 25.00 S ATOM 0 H CYS A 11 -1.897 -0.978 -13.819 1.00 25.00 H new ATOM 0 HA CYS A 11 -4.045 -0.409 -11.865 1.00 25.00 H new ATOM 0 HB2 CYS A 11 -1.586 1.088 -12.736 1.00 25.00 H new ATOM 0 HB3 CYS A 11 -2.985 1.979 -12.170 1.00 25.00 H new ATOM 152 N SER A 12 -5.531 0.227 -13.723 1.00 25.00 N ATOM 153 CA SER A 12 -6.497 0.828 -14.633 1.00 25.00 C ATOM 154 C SER A 12 -6.540 2.318 -14.320 1.00 25.00 C ATOM 155 O SER A 12 -6.075 2.739 -13.260 1.00 25.00 O ATOM 156 CB SER A 12 -7.872 0.207 -14.406 1.00 25.00 C ATOM 157 OG SER A 12 -7.789 -1.202 -14.500 1.00 25.00 O ATOM 0 H SER A 12 -5.940 -0.409 -13.038 1.00 25.00 H new ATOM 0 HA SER A 12 -6.214 0.660 -15.672 1.00 25.00 H new ATOM 0 HB2 SER A 12 -8.251 0.492 -13.425 1.00 25.00 H new ATOM 0 HB3 SER A 12 -8.578 0.588 -15.144 1.00 25.00 H new ATOM 0 HG SER A 12 -8.675 -1.593 -14.351 1.00 25.00 H new ATOM 163 N LEU A 13 -7.127 3.114 -15.203 1.00 25.00 N ATOM 164 CA LEU A 13 -7.199 4.563 -14.996 1.00 25.00 C ATOM 165 C LEU A 13 -7.823 4.950 -13.648 1.00 25.00 C ATOM 166 O LEU A 13 -7.421 5.929 -13.046 1.00 25.00 O ATOM 167 CB LEU A 13 -7.953 5.229 -16.158 1.00 25.00 C ATOM 168 CG LEU A 13 -9.463 4.956 -16.284 1.00 25.00 C ATOM 169 CD1 LEU A 13 -10.269 6.113 -15.690 1.00 25.00 C ATOM 170 CD2 LEU A 13 -9.839 4.760 -17.749 1.00 25.00 C ATOM 0 H LEU A 13 -7.560 2.788 -16.067 1.00 25.00 H new ATOM 0 HA LEU A 13 -6.173 4.930 -14.973 1.00 25.00 H new ATOM 0 HB2 LEU A 13 -7.813 6.307 -16.074 1.00 25.00 H new ATOM 0 HB3 LEU A 13 -7.478 4.918 -17.088 1.00 25.00 H new ATOM 0 HG LEU A 13 -9.697 4.047 -15.730 1.00 25.00 H new ATOM 0 HD11 LEU A 13 -11.334 5.903 -15.788 1.00 25.00 H new ATOM 0 HD12 LEU A 13 -10.017 6.228 -14.636 1.00 25.00 H new ATOM 0 HD13 LEU A 13 -10.031 7.034 -16.223 1.00 25.00 H new ATOM 0 HD21 LEU A 13 -10.909 4.567 -17.827 1.00 25.00 H new ATOM 0 HD22 LEU A 13 -9.590 5.659 -18.312 1.00 25.00 H new ATOM 0 HD23 LEU A 13 -9.287 3.913 -18.156 1.00 25.00 H new ATOM 182 N TYR A 14 -8.751 4.146 -13.151 1.00 25.00 N ATOM 183 CA TYR A 14 -9.395 4.408 -11.864 1.00 25.00 C ATOM 184 C TYR A 14 -8.404 4.295 -10.704 1.00 25.00 C ATOM 185 O TYR A 14 -8.424 5.081 -9.771 1.00 25.00 O ATOM 186 CB TYR A 14 -10.527 3.409 -11.662 1.00 25.00 C ATOM 187 CG TYR A 14 -11.378 3.228 -12.899 1.00 25.00 C ATOM 188 CD1 TYR A 14 -12.254 4.243 -13.332 1.00 25.00 C ATOM 189 CD2 TYR A 14 -11.306 2.038 -13.655 1.00 25.00 C ATOM 190 CE1 TYR A 14 -13.040 4.077 -14.506 1.00 25.00 C ATOM 191 CE2 TYR A 14 -12.085 1.870 -14.831 1.00 25.00 C ATOM 192 CZ TYR A 14 -12.942 2.897 -15.245 1.00 25.00 C ATOM 193 OH TYR A 14 -13.692 2.742 -16.382 1.00 25.00 O ATOM 0 H TYR A 14 -9.079 3.301 -13.619 1.00 25.00 H new ATOM 0 HA TYR A 14 -9.782 5.427 -11.876 1.00 25.00 H new ATOM 0 HB2 TYR A 14 -10.108 2.446 -11.371 1.00 25.00 H new ATOM 0 HB3 TYR A 14 -11.158 3.744 -10.839 1.00 25.00 H new ATOM 0 HD1 TYR A 14 -12.330 5.159 -12.765 1.00 25.00 H new ATOM 0 HD2 TYR A 14 -10.649 1.243 -13.334 1.00 25.00 H new ATOM 0 HE1 TYR A 14 -13.710 4.862 -14.824 1.00 25.00 H new ATOM 0 HE2 TYR A 14 -12.017 0.956 -15.402 1.00 25.00 H new ATOM 0 HH TYR A 14 -13.507 1.866 -16.779 1.00 25.00 H new ATOM 203 N GLN A 15 -7.505 3.327 -10.791 1.00 25.00 N ATOM 204 CA GLN A 15 -6.496 3.129 -9.753 1.00 25.00 C ATOM 205 C GLN A 15 -5.501 4.281 -9.810 1.00 25.00 C ATOM 206 O GLN A 15 -5.046 4.782 -8.792 1.00 25.00 O ATOM 207 CB GLN A 15 -5.757 1.801 -9.955 1.00 25.00 C ATOM 208 CG GLN A 15 -6.669 0.594 -10.188 1.00 25.00 C ATOM 209 CD GLN A 15 -7.790 0.488 -9.174 1.00 25.00 C ATOM 210 OE1 GLN A 15 -8.939 0.705 -9.504 1.00 25.00 O ATOM 211 NE2 GLN A 15 -7.463 0.145 -7.956 1.00 25.00 N ATOM 0 H GLN A 15 -7.450 2.666 -11.566 1.00 25.00 H new ATOM 0 HA GLN A 15 -6.988 3.101 -8.781 1.00 25.00 H new ATOM 0 HB2 GLN A 15 -5.084 1.901 -10.806 1.00 25.00 H new ATOM 0 HB3 GLN A 15 -5.137 1.608 -9.079 1.00 25.00 H new ATOM 0 HG2 GLN A 15 -7.097 0.658 -11.188 1.00 25.00 H new ATOM 0 HG3 GLN A 15 -6.071 -0.317 -10.155 1.00 25.00 H new ATOM 0 HE21 GLN A 15 -6.486 -0.028 -7.720 1.00 25.00 H new ATOM 0 HE22 GLN A 15 -8.185 0.051 -7.242 1.00 25.00 H new ATOM 220 N LEU A 16 -5.205 4.715 -11.025 1.00 25.00 N ATOM 221 CA LEU A 16 -4.300 5.836 -11.260 1.00 25.00 C ATOM 222 C LEU A 16 -4.845 7.145 -10.678 1.00 25.00 C ATOM 223 O LEU A 16 -4.075 7.985 -10.243 1.00 25.00 O ATOM 224 CB LEU A 16 -3.986 5.975 -12.753 1.00 25.00 C ATOM 225 CG LEU A 16 -3.134 4.827 -13.332 1.00 25.00 C ATOM 226 CD1 LEU A 16 -3.045 4.945 -14.843 1.00 25.00 C ATOM 227 CD2 LEU A 16 -1.717 4.825 -12.747 1.00 25.00 C ATOM 0 H LEU A 16 -5.584 4.302 -11.878 1.00 25.00 H new ATOM 0 HA LEU A 16 -3.369 5.622 -10.736 1.00 25.00 H new ATOM 0 HB2 LEU A 16 -4.924 6.030 -13.306 1.00 25.00 H new ATOM 0 HB3 LEU A 16 -3.464 6.918 -12.916 1.00 25.00 H new ATOM 0 HG LEU A 16 -3.624 3.892 -13.061 1.00 25.00 H new ATOM 0 HD11 LEU A 16 -2.441 4.128 -15.237 1.00 25.00 H new ATOM 0 HD12 LEU A 16 -4.046 4.895 -15.271 1.00 25.00 H new ATOM 0 HD13 LEU A 16 -2.584 5.897 -15.107 1.00 25.00 H new ATOM 0 HD21 LEU A 16 -1.146 4.002 -13.178 1.00 25.00 H new ATOM 0 HD22 LEU A 16 -1.226 5.769 -12.981 1.00 25.00 H new ATOM 0 HD23 LEU A 16 -1.770 4.702 -11.665 1.00 25.00 H new ATOM 239 N GLU A 17 -6.159 7.322 -10.656 1.00 25.00 N ATOM 240 CA GLU A 17 -6.763 8.533 -10.077 1.00 25.00 C ATOM 241 C GLU A 17 -6.410 8.742 -8.590 1.00 25.00 C ATOM 242 O GLU A 17 -6.469 9.858 -8.100 1.00 25.00 O ATOM 243 CB GLU A 17 -8.288 8.503 -10.240 1.00 25.00 C ATOM 244 CG GLU A 17 -8.737 8.737 -11.676 1.00 25.00 C ATOM 245 CD GLU A 17 -10.216 8.555 -11.862 1.00 25.00 C ATOM 246 OE1 GLU A 17 -10.851 7.678 -11.353 1.00 25.00 O ATOM 247 OE2 GLU A 17 -10.736 9.417 -12.678 1.00 25.00 O ATOM 0 H GLU A 17 -6.831 6.651 -11.028 1.00 25.00 H new ATOM 0 HA GLU A 17 -6.341 9.373 -10.629 1.00 25.00 H new ATOM 0 HB2 GLU A 17 -8.665 7.539 -9.900 1.00 25.00 H new ATOM 0 HB3 GLU A 17 -8.732 9.264 -9.598 1.00 25.00 H new ATOM 0 HG2 GLU A 17 -8.459 9.747 -11.978 1.00 25.00 H new ATOM 0 HG3 GLU A 17 -8.206 8.050 -12.334 1.00 25.00 H new ATOM 255 N ASN A 18 -5.969 7.697 -7.899 1.00 25.00 N ATOM 256 CA ASN A 18 -5.512 7.829 -6.503 1.00 25.00 C ATOM 257 C ASN A 18 -4.227 8.664 -6.405 1.00 25.00 C ATOM 258 O ASN A 18 -3.932 9.248 -5.376 1.00 25.00 O ATOM 259 CB ASN A 18 -5.273 6.456 -5.871 1.00 25.00 C ATOM 260 CG ASN A 18 -6.554 5.713 -5.606 1.00 25.00 C ATOM 261 OD1 ASN A 18 -7.262 5.998 -4.662 1.00 25.00 O ATOM 262 ND2 ASN A 18 -6.856 4.759 -6.437 1.00 25.00 N ATOM 0 H ASN A 18 -5.915 6.749 -8.272 1.00 25.00 H new ATOM 0 HA ASN A 18 -6.304 8.343 -5.958 1.00 25.00 H new ATOM 0 HB2 ASN A 18 -4.641 5.861 -6.531 1.00 25.00 H new ATOM 0 HB3 ASN A 18 -4.728 6.580 -4.935 1.00 25.00 H new ATOM 0 HD21 ASN A 18 -7.713 4.221 -6.307 1.00 25.00 H new ATOM 0 HD22 ASN A 18 -6.236 4.549 -7.219 1.00 25.00 H new ATOM 269 N TYR A 19 -3.434 8.638 -7.466 1.00 25.00 N ATOM 270 CA TYR A 19 -2.139 9.328 -7.521 1.00 25.00 C ATOM 271 C TYR A 19 -2.322 10.768 -8.011 1.00 25.00 C ATOM 272 O TYR A 19 -1.355 11.500 -8.225 1.00 25.00 O ATOM 273 CB TYR A 19 -1.240 8.616 -8.524 1.00 25.00 C ATOM 274 CG TYR A 19 -0.930 7.188 -8.165 1.00 25.00 C ATOM 275 CD1 TYR A 19 -1.875 6.165 -8.391 1.00 25.00 C ATOM 276 CD2 TYR A 19 0.307 6.841 -7.601 1.00 25.00 C ATOM 277 CE1 TYR A 19 -1.597 4.836 -8.046 1.00 25.00 C ATOM 278 CE2 TYR A 19 0.590 5.501 -7.261 1.00 25.00 C ATOM 279 CZ TYR A 19 -0.371 4.509 -7.483 1.00 25.00 C ATOM 280 OH TYR A 19 -0.134 3.205 -7.142 1.00 25.00 O ATOM 0 H TYR A 19 -3.666 8.136 -8.323 1.00 25.00 H new ATOM 0 HA TYR A 19 -1.702 9.325 -6.522 1.00 25.00 H new ATOM 0 HB2 TYR A 19 -1.718 8.638 -9.503 1.00 25.00 H new ATOM 0 HB3 TYR A 19 -0.305 9.168 -8.613 1.00 25.00 H new ATOM 0 HD1 TYR A 19 -2.828 6.410 -8.837 1.00 25.00 H new ATOM 0 HD2 TYR A 19 1.049 7.606 -7.426 1.00 25.00 H new ATOM 0 HE1 TYR A 19 -2.336 4.067 -8.218 1.00 25.00 H new ATOM 0 HE2 TYR A 19 1.546 5.242 -6.831 1.00 25.00 H new ATOM 0 HH TYR A 19 -0.104 2.655 -7.953 1.00 25.00 H new ATOM 290 N CYS A 20 -3.563 11.113 -8.319 1.00 25.00 N ATOM 291 CA CYS A 20 -3.884 12.356 -9.009 1.00 25.00 C ATOM 292 C CYS A 20 -4.059 13.548 -8.072 1.00 25.00 C ATOM 293 O CYS A 20 -4.478 13.419 -6.930 1.00 25.00 O ATOM 294 CB CYS A 20 -5.176 12.155 -9.802 1.00 25.00 C ATOM 295 SG CYS A 20 -5.379 13.260 -11.229 1.00 25.00 S ATOM 0 H CYS A 20 -4.377 10.540 -8.098 1.00 25.00 H new ATOM 0 HA CYS A 20 -3.040 12.588 -9.658 1.00 25.00 H new ATOM 0 HB2 CYS A 20 -5.213 11.123 -10.152 1.00 25.00 H new ATOM 0 HB3 CYS A 20 -6.023 12.294 -9.130 1.00 25.00 H new ATOM 300 N ASN A 21 -3.785 14.738 -8.604 1.00 25.00 N ATOM 301 CA ASN A 21 -4.024 16.005 -7.904 1.00 25.00 C ATOM 302 C ASN A 21 -5.463 16.492 -8.122 1.00 25.00 C ATOM 303 O ASN A 21 -6.069 16.381 -9.172 1.00 25.00 O ATOM 304 CB ASN A 21 -3.024 17.076 -8.366 1.00 25.00 C ATOM 305 CG ASN A 21 -3.306 18.370 -7.673 1.00 25.00 C ATOM 306 OD1 ASN A 21 -3.544 18.443 -6.492 1.00 25.00 O ATOM 307 ND2 ASN A 21 -3.323 19.447 -8.439 1.00 25.00 N ATOM 308 OXT ASN A 21 -5.993 17.057 -7.073 1.00 25.00 O ATOM 0 H ASN A 21 -3.389 14.854 -9.537 1.00 25.00 H new ATOM 0 HA ASN A 21 -3.880 15.830 -6.838 1.00 25.00 H new ATOM 0 HB2 ASN A 21 -2.006 16.752 -8.150 1.00 25.00 H new ATOM 0 HB3 ASN A 21 -3.094 17.209 -9.446 1.00 25.00 H new ATOM 0 HD21 ASN A 21 -3.540 20.358 -8.034 1.00 25.00 H new ATOM 0 HD22 ASN A 21 -3.119 19.367 -9.435 1.00 25.00 H new ATOM 317 N PHE B 1 -7.847 2.132 -23.158 1.00 25.00 N ATOM 318 CA PHE B 1 -6.693 1.932 -22.237 1.00 25.00 C ATOM 319 C PHE B 1 -6.016 0.610 -22.549 1.00 25.00 C ATOM 320 O PHE B 1 -6.654 -0.258 -23.118 1.00 25.00 O ATOM 321 CB PHE B 1 -7.187 1.949 -20.782 1.00 25.00 C ATOM 322 CG PHE B 1 -6.111 2.272 -19.777 1.00 25.00 C ATOM 323 CD1 PHE B 1 -5.752 3.612 -19.526 1.00 25.00 C ATOM 324 CD2 PHE B 1 -5.456 1.247 -19.065 1.00 25.00 C ATOM 325 CE1 PHE B 1 -4.741 3.929 -18.584 1.00 25.00 C ATOM 326 CE2 PHE B 1 -4.443 1.554 -18.119 1.00 25.00 C ATOM 327 CZ PHE B 1 -4.083 2.898 -17.887 1.00 25.00 C ATOM 0 H1 PHE B 1 -7.719 3.018 -23.688 1.00 25.00 H new ATOM 0 H2 PHE B 1 -7.902 1.335 -23.824 1.00 25.00 H new ATOM 0 H3 PHE B 1 -8.727 2.183 -22.606 1.00 25.00 H new ATOM 0 HA PHE B 1 -5.972 2.738 -22.374 1.00 25.00 H new ATOM 0 HB2 PHE B 1 -7.989 2.681 -20.689 1.00 25.00 H new ATOM 0 HB3 PHE B 1 -7.615 0.976 -20.542 1.00 25.00 H new ATOM 0 HD1 PHE B 1 -6.253 4.407 -20.058 1.00 25.00 H new ATOM 0 HD2 PHE B 1 -5.728 0.217 -19.241 1.00 25.00 H new ATOM 0 HE1 PHE B 1 -4.476 4.960 -18.401 1.00 25.00 H new ATOM 0 HE2 PHE B 1 -3.949 0.760 -17.578 1.00 25.00 H new ATOM 0 HZ PHE B 1 -3.305 3.135 -17.177 1.00 25.00 H new ATOM 339 N VAL B 2 -4.742 0.463 -22.211 1.00 25.00 N ATOM 340 CA VAL B 2 -4.005 -0.780 -22.472 1.00 25.00 C ATOM 341 C VAL B 2 -3.452 -1.246 -21.139 1.00 25.00 C ATOM 342 O VAL B 2 -2.840 -0.456 -20.423 1.00 25.00 O ATOM 343 CB VAL B 2 -2.830 -0.548 -23.476 1.00 25.00 C ATOM 344 CG1 VAL B 2 -2.050 -1.852 -23.723 1.00 25.00 C ATOM 345 CG2 VAL B 2 -3.366 -0.005 -24.813 1.00 25.00 C ATOM 0 H VAL B 2 -4.190 1.188 -21.753 1.00 25.00 H new ATOM 0 HA VAL B 2 -4.668 -1.521 -22.919 1.00 25.00 H new ATOM 0 HB VAL B 2 -2.154 0.185 -23.035 1.00 25.00 H new ATOM 0 HG11 VAL B 2 -1.238 -1.663 -24.425 1.00 25.00 H new ATOM 0 HG12 VAL B 2 -1.638 -2.214 -22.781 1.00 25.00 H new ATOM 0 HG13 VAL B 2 -2.721 -2.604 -24.138 1.00 25.00 H new ATOM 0 HG21 VAL B 2 -2.535 0.151 -25.501 1.00 25.00 H new ATOM 0 HG22 VAL B 2 -4.064 -0.723 -25.244 1.00 25.00 H new ATOM 0 HG23 VAL B 2 -3.879 0.942 -24.642 1.00 25.00 H new ATOM 355 N ASN B 3 -3.680 -2.501 -20.781 1.00 25.00 N ATOM 356 CA ASN B 3 -3.190 -3.000 -19.501 1.00 25.00 C ATOM 357 C ASN B 3 -1.712 -3.263 -19.562 1.00 25.00 C ATOM 358 O ASN B 3 -1.233 -4.013 -20.404 1.00 25.00 O ATOM 359 CB ASN B 3 -3.851 -4.308 -19.093 1.00 25.00 C ATOM 360 CG ASN B 3 -5.294 -4.128 -18.700 1.00 25.00 C ATOM 361 OD1 ASN B 3 -5.703 -3.053 -18.293 1.00 25.00 O ATOM 362 ND2 ASN B 3 -6.070 -5.167 -18.826 1.00 25.00 N ATOM 0 H ASN B 3 -4.190 -3.182 -21.344 1.00 25.00 H new ATOM 0 HA ASN B 3 -3.429 -2.224 -18.773 1.00 25.00 H new ATOM 0 HB2 ASN B 3 -3.789 -5.016 -19.919 1.00 25.00 H new ATOM 0 HB3 ASN B 3 -3.302 -4.744 -18.258 1.00 25.00 H new ATOM 0 HD21 ASN B 3 -7.058 -5.099 -18.581 1.00 25.00 H new ATOM 0 HD22 ASN B 3 -5.690 -6.049 -19.170 1.00 25.00 H new ATOM 369 N GLN B 4 -1.002 -2.673 -18.626 1.00 25.00 N ATOM 370 CA GLN B 4 0.414 -2.901 -18.460 1.00 25.00 C ATOM 371 C GLN B 4 0.700 -2.462 -17.047 1.00 25.00 C ATOM 372 O GLN B 4 0.008 -1.607 -16.505 1.00 25.00 O ATOM 373 CB GLN B 4 1.226 -2.073 -19.468 1.00 25.00 C ATOM 374 CG GLN B 4 0.734 -0.638 -19.622 1.00 25.00 C ATOM 375 CD GLN B 4 1.538 0.147 -20.624 1.00 25.00 C ATOM 376 OE1 GLN B 4 2.688 0.487 -20.387 1.00 25.00 O ATOM 377 NE2 GLN B 4 0.939 0.451 -21.744 1.00 25.00 N ATOM 0 H GLN B 4 -1.396 -2.016 -17.953 1.00 25.00 H new ATOM 0 HA GLN B 4 0.690 -3.941 -18.635 1.00 25.00 H new ATOM 0 HB2 GLN B 4 2.270 -2.058 -19.155 1.00 25.00 H new ATOM 0 HB3 GLN B 4 1.192 -2.565 -20.440 1.00 25.00 H new ATOM 0 HG2 GLN B 4 -0.312 -0.648 -19.929 1.00 25.00 H new ATOM 0 HG3 GLN B 4 0.778 -0.137 -18.655 1.00 25.00 H new ATOM 0 HE21 GLN B 4 -0.022 0.150 -21.907 1.00 25.00 H new ATOM 0 HE22 GLN B 4 1.432 0.990 -22.456 1.00 25.00 H new ATOM 386 N HIS B 5 1.720 -3.046 -16.456 1.00 25.00 N ATOM 387 CA HIS B 5 2.228 -2.560 -15.172 1.00 25.00 C ATOM 388 C HIS B 5 2.837 -1.182 -15.425 1.00 25.00 C ATOM 389 O HIS B 5 3.448 -0.955 -16.472 1.00 25.00 O ATOM 390 CB HIS B 5 3.268 -3.522 -14.605 1.00 25.00 C ATOM 391 CG HIS B 5 2.744 -4.911 -14.416 1.00 25.00 C ATOM 392 ND1 HIS B 5 1.559 -5.194 -13.762 1.00 25.00 N ATOM 393 CD2 HIS B 5 3.219 -6.119 -14.795 1.00 25.00 C ATOM 394 CE1 HIS B 5 1.365 -6.508 -13.758 1.00 25.00 C ATOM 395 NE2 HIS B 5 2.356 -7.081 -14.372 1.00 25.00 N ATOM 0 H HIS B 5 2.217 -3.853 -16.833 1.00 25.00 H new ATOM 0 HA HIS B 5 1.425 -2.494 -14.437 1.00 25.00 H new ATOM 0 HB2 HIS B 5 4.128 -3.553 -15.274 1.00 25.00 H new ATOM 0 HB3 HIS B 5 3.622 -3.141 -13.647 1.00 25.00 H new ATOM 0 HD2 HIS B 5 4.133 -6.291 -15.343 1.00 25.00 H new ATOM 0 HE1 HIS B 5 0.521 -7.017 -13.316 1.00 25.00 H new ATOM 0 HE2 HIS B 5 2.468 -8.085 -14.513 1.00 25.00 H new ATOM 404 N LEU B 6 2.638 -0.263 -14.497 1.00 25.00 N ATOM 405 CA LEU B 6 3.101 1.114 -14.648 1.00 25.00 C ATOM 406 C LEU B 6 4.128 1.439 -13.575 1.00 25.00 C ATOM 407 O LEU B 6 3.791 1.645 -12.415 1.00 25.00 O ATOM 408 CB LEU B 6 1.926 2.088 -14.523 1.00 25.00 C ATOM 409 CG LEU B 6 0.989 2.387 -15.712 1.00 25.00 C ATOM 410 CD1 LEU B 6 1.573 2.081 -17.101 1.00 25.00 C ATOM 411 CD2 LEU B 6 -0.327 1.655 -15.534 1.00 25.00 C ATOM 0 H LEU B 6 2.153 -0.445 -13.618 1.00 25.00 H new ATOM 0 HA LEU B 6 3.554 1.217 -15.634 1.00 25.00 H new ATOM 0 HB2 LEU B 6 1.298 1.722 -13.711 1.00 25.00 H new ATOM 0 HB3 LEU B 6 2.341 3.043 -14.200 1.00 25.00 H new ATOM 0 HG LEU B 6 0.842 3.467 -15.693 1.00 25.00 H new ATOM 0 HD11 LEU B 6 0.837 2.325 -17.867 1.00 25.00 H new ATOM 0 HD12 LEU B 6 2.471 2.678 -17.258 1.00 25.00 H new ATOM 0 HD13 LEU B 6 1.825 1.022 -17.165 1.00 25.00 H new ATOM 0 HD21 LEU B 6 -0.981 1.872 -16.378 1.00 25.00 H new ATOM 0 HD22 LEU B 6 -0.143 0.582 -15.485 1.00 25.00 H new ATOM 0 HD23 LEU B 6 -0.804 1.984 -14.611 1.00 25.00 H new ATOM 423 N CYS B 7 5.385 1.505 -13.981 1.00 25.00 N ATOM 424 CA CYS B 7 6.477 1.816 -13.064 1.00 25.00 C ATOM 425 C CYS B 7 7.457 2.751 -13.759 1.00 25.00 C ATOM 426 O CYS B 7 7.566 2.731 -14.986 1.00 25.00 O ATOM 427 CB CYS B 7 7.185 0.523 -12.655 1.00 25.00 C ATOM 428 SG CYS B 7 7.997 0.622 -11.030 1.00 25.00 S ATOM 0 H CYS B 7 5.679 1.347 -14.945 1.00 25.00 H new ATOM 0 HA CYS B 7 6.085 2.302 -12.170 1.00 25.00 H new ATOM 0 HB2 CYS B 7 6.459 -0.290 -12.641 1.00 25.00 H new ATOM 0 HB3 CYS B 7 7.930 0.272 -13.410 1.00 25.00 H new ATOM 433 N GLY B 8 8.161 3.575 -12.998 1.00 25.00 N ATOM 434 CA GLY B 8 9.117 4.494 -13.596 1.00 25.00 C ATOM 435 C GLY B 8 8.445 5.469 -14.545 1.00 25.00 C ATOM 436 O GLY B 8 7.369 5.993 -14.257 1.00 25.00 O ATOM 0 H GLY B 8 8.091 3.627 -11.982 1.00 25.00 H new ATOM 0 HA2 GLY B 8 9.630 5.048 -12.809 1.00 25.00 H new ATOM 0 HA3 GLY B 8 9.877 3.928 -14.135 1.00 25.00 H new ATOM 440 N SER B 9 9.050 5.669 -15.708 1.00 25.00 N ATOM 441 CA SER B 9 8.505 6.573 -16.723 1.00 25.00 C ATOM 442 C SER B 9 7.118 6.151 -17.204 1.00 25.00 C ATOM 443 O SER B 9 6.296 6.990 -17.553 1.00 25.00 O ATOM 444 CB SER B 9 9.456 6.622 -17.917 1.00 25.00 C ATOM 445 OG SER B 9 9.700 5.312 -18.408 1.00 25.00 O ATOM 0 H SER B 9 9.924 5.216 -15.977 1.00 25.00 H new ATOM 0 HA SER B 9 8.406 7.556 -16.263 1.00 25.00 H new ATOM 0 HB2 SER B 9 9.028 7.239 -18.706 1.00 25.00 H new ATOM 0 HB3 SER B 9 10.396 7.088 -17.623 1.00 25.00 H new ATOM 0 HG SER B 9 10.309 5.358 -19.174 1.00 25.00 H new ATOM 451 N HIS B 10 6.830 4.855 -17.189 1.00 25.00 N ATOM 452 CA HIS B 10 5.516 4.375 -17.621 1.00 25.00 C ATOM 453 C HIS B 10 4.415 4.909 -16.714 1.00 25.00 C ATOM 454 O HIS B 10 3.316 5.191 -17.176 1.00 25.00 O ATOM 455 CB HIS B 10 5.467 2.846 -17.620 1.00 25.00 C ATOM 456 CG HIS B 10 5.999 2.223 -18.870 1.00 25.00 C ATOM 457 ND1 HIS B 10 5.213 1.455 -19.731 1.00 25.00 N ATOM 458 CD2 HIS B 10 7.235 2.220 -19.437 1.00 25.00 C ATOM 459 CE1 HIS B 10 5.961 1.035 -20.734 1.00 25.00 C ATOM 460 NE2 HIS B 10 7.179 1.482 -20.581 1.00 25.00 N ATOM 0 H HIS B 10 7.475 4.125 -16.888 1.00 25.00 H new ATOM 0 HA HIS B 10 5.354 4.740 -18.635 1.00 25.00 H new ATOM 0 HB2 HIS B 10 6.038 2.474 -16.769 1.00 25.00 H new ATOM 0 HB3 HIS B 10 4.435 2.525 -17.476 1.00 25.00 H new ATOM 0 HD1 HIS B 10 4.221 1.251 -19.605 1.00 25.00 H new ATOM 0 HD2 HIS B 10 8.111 2.717 -19.047 1.00 25.00 H new ATOM 0 HE1 HIS B 10 5.620 0.419 -21.553 1.00 25.00 H new ATOM 469 N LEU B 11 4.703 5.036 -15.427 1.00 25.00 N ATOM 470 CA LEU B 11 3.693 5.493 -14.477 1.00 25.00 C ATOM 471 C LEU B 11 3.327 6.945 -14.715 1.00 25.00 C ATOM 472 O LEU B 11 2.153 7.281 -14.780 1.00 25.00 O ATOM 473 CB LEU B 11 4.186 5.306 -13.035 1.00 25.00 C ATOM 474 CG LEU B 11 3.202 5.718 -11.920 1.00 25.00 C ATOM 475 CD1 LEU B 11 1.893 4.937 -11.973 1.00 25.00 C ATOM 476 CD2 LEU B 11 3.859 5.500 -10.569 1.00 25.00 C ATOM 0 H LEU B 11 5.615 4.833 -15.018 1.00 25.00 H new ATOM 0 HA LEU B 11 2.800 4.888 -14.629 1.00 25.00 H new ATOM 0 HB2 LEU B 11 4.443 4.256 -12.894 1.00 25.00 H new ATOM 0 HB3 LEU B 11 5.105 5.879 -12.910 1.00 25.00 H new ATOM 0 HG LEU B 11 2.960 6.770 -12.071 1.00 25.00 H new ATOM 0 HD11 LEU B 11 1.239 5.268 -11.166 1.00 25.00 H new ATOM 0 HD12 LEU B 11 1.404 5.112 -12.931 1.00 25.00 H new ATOM 0 HD13 LEU B 11 2.099 3.873 -11.860 1.00 25.00 H new ATOM 0 HD21 LEU B 11 3.168 5.790 -9.777 1.00 25.00 H new ATOM 0 HD22 LEU B 11 4.119 4.447 -10.457 1.00 25.00 H new ATOM 0 HD23 LEU B 11 4.762 6.106 -10.502 1.00 25.00 H new ATOM 488 N VAL B 12 4.321 7.804 -14.862 1.00 25.00 N ATOM 489 CA VAL B 12 4.040 9.226 -15.027 1.00 25.00 C ATOM 490 C VAL B 12 3.388 9.502 -16.381 1.00 25.00 C ATOM 491 O VAL B 12 2.504 10.336 -16.474 1.00 25.00 O ATOM 492 CB VAL B 12 5.309 10.109 -14.802 1.00 25.00 C ATOM 493 CG1 VAL B 12 5.835 9.905 -13.369 1.00 25.00 C ATOM 494 CG2 VAL B 12 6.423 9.790 -15.802 1.00 25.00 C ATOM 0 H VAL B 12 5.310 7.553 -14.871 1.00 25.00 H new ATOM 0 HA VAL B 12 3.328 9.508 -14.252 1.00 25.00 H new ATOM 0 HB VAL B 12 5.014 11.147 -14.955 1.00 25.00 H new ATOM 0 HG11 VAL B 12 6.720 10.522 -13.215 1.00 25.00 H new ATOM 0 HG12 VAL B 12 5.064 10.192 -12.654 1.00 25.00 H new ATOM 0 HG13 VAL B 12 6.094 8.856 -13.222 1.00 25.00 H new ATOM 0 HG21 VAL B 12 7.283 10.430 -15.605 1.00 25.00 H new ATOM 0 HG22 VAL B 12 6.716 8.745 -15.699 1.00 25.00 H new ATOM 0 HG23 VAL B 12 6.064 9.968 -16.816 1.00 25.00 H new ATOM 504 N GLU B 13 3.758 8.751 -17.413 1.00 25.00 N ATOM 505 CA GLU B 13 3.148 8.931 -18.733 1.00 25.00 C ATOM 506 C GLU B 13 1.668 8.581 -18.693 1.00 25.00 C ATOM 507 O GLU B 13 0.839 9.287 -19.257 1.00 25.00 O ATOM 508 CB GLU B 13 3.859 8.066 -19.776 1.00 25.00 C ATOM 509 CG GLU B 13 5.204 8.635 -20.210 1.00 25.00 C ATOM 510 CD GLU B 13 5.071 9.970 -20.887 1.00 25.00 C ATOM 511 OE1 GLU B 13 4.433 10.152 -21.876 1.00 25.00 O ATOM 512 OE2 GLU B 13 5.701 10.916 -20.286 1.00 25.00 O ATOM 0 H GLU B 13 4.468 8.020 -17.367 1.00 25.00 H new ATOM 0 HA GLU B 13 3.253 9.979 -19.013 1.00 25.00 H new ATOM 0 HB2 GLU B 13 4.009 7.066 -19.369 1.00 25.00 H new ATOM 0 HB3 GLU B 13 3.217 7.961 -20.650 1.00 25.00 H new ATOM 0 HG2 GLU B 13 5.851 8.736 -19.338 1.00 25.00 H new ATOM 0 HG3 GLU B 13 5.690 7.934 -20.888 1.00 25.00 H new ATOM 520 N ALA B 14 1.327 7.509 -17.992 1.00 25.00 N ATOM 521 CA ALA B 14 -0.066 7.121 -17.855 1.00 25.00 C ATOM 522 C ALA B 14 -0.820 8.181 -17.049 1.00 25.00 C ATOM 523 O ALA B 14 -1.956 8.520 -17.362 1.00 25.00 O ATOM 524 CB ALA B 14 -0.150 5.772 -17.171 1.00 25.00 C ATOM 0 H ALA B 14 1.990 6.899 -17.514 1.00 25.00 H new ATOM 0 HA ALA B 14 -0.524 7.044 -18.841 1.00 25.00 H new ATOM 0 HB1 ALA B 14 -1.195 5.481 -17.068 1.00 25.00 H new ATOM 0 HB2 ALA B 14 0.377 5.028 -17.768 1.00 25.00 H new ATOM 0 HB3 ALA B 14 0.308 5.835 -16.184 1.00 25.00 H new ATOM 530 N LEU B 15 -0.186 8.688 -16.004 1.00 25.00 N ATOM 531 CA LEU B 15 -0.818 9.670 -15.131 1.00 25.00 C ATOM 532 C LEU B 15 -1.096 11.001 -15.816 1.00 25.00 C ATOM 533 O LEU B 15 -2.112 11.630 -15.527 1.00 25.00 O ATOM 534 CB LEU B 15 0.047 9.902 -13.893 1.00 25.00 C ATOM 535 CG LEU B 15 -0.111 8.842 -12.798 1.00 25.00 C ATOM 536 CD1 LEU B 15 0.986 8.963 -11.746 1.00 25.00 C ATOM 537 CD2 LEU B 15 -1.466 8.998 -12.139 1.00 25.00 C ATOM 0 H LEU B 15 0.766 8.437 -15.738 1.00 25.00 H new ATOM 0 HA LEU B 15 -1.785 9.253 -14.849 1.00 25.00 H new ATOM 0 HB2 LEU B 15 1.093 9.938 -14.198 1.00 25.00 H new ATOM 0 HB3 LEU B 15 -0.196 10.878 -13.473 1.00 25.00 H new ATOM 0 HG LEU B 15 -0.030 7.858 -13.260 1.00 25.00 H new ATOM 0 HD11 LEU B 15 0.845 8.197 -10.984 1.00 25.00 H new ATOM 0 HD12 LEU B 15 1.959 8.830 -12.218 1.00 25.00 H new ATOM 0 HD13 LEU B 15 0.939 9.949 -11.283 1.00 25.00 H new ATOM 0 HD21 LEU B 15 -1.580 8.245 -11.360 1.00 25.00 H new ATOM 0 HD22 LEU B 15 -1.544 9.992 -11.698 1.00 25.00 H new ATOM 0 HD23 LEU B 15 -2.250 8.870 -12.885 1.00 25.00 H new ATOM 549 N TYR B 16 -0.255 11.400 -16.761 1.00 25.00 N ATOM 550 CA TYR B 16 -0.504 12.636 -17.511 1.00 25.00 C ATOM 551 C TYR B 16 -1.837 12.538 -18.242 1.00 25.00 C ATOM 552 O TYR B 16 -2.577 13.507 -18.320 1.00 25.00 O ATOM 553 CB TYR B 16 0.603 12.914 -18.539 1.00 25.00 C ATOM 554 CG TYR B 16 1.848 13.553 -17.956 1.00 25.00 C ATOM 555 CD1 TYR B 16 1.808 14.864 -17.431 1.00 25.00 C ATOM 556 CD2 TYR B 16 3.075 12.863 -17.935 1.00 25.00 C ATOM 557 CE1 TYR B 16 2.973 15.459 -16.872 1.00 25.00 C ATOM 558 CE2 TYR B 16 4.239 13.454 -17.377 1.00 25.00 C ATOM 559 CZ TYR B 16 4.175 14.744 -16.848 1.00 25.00 C ATOM 560 OH TYR B 16 5.299 15.304 -16.302 1.00 25.00 O ATOM 0 H TYR B 16 0.593 10.900 -17.028 1.00 25.00 H new ATOM 0 HA TYR B 16 -0.521 13.455 -16.792 1.00 25.00 H new ATOM 0 HB2 TYR B 16 0.881 11.976 -19.019 1.00 25.00 H new ATOM 0 HB3 TYR B 16 0.205 13.565 -19.317 1.00 25.00 H new ATOM 0 HD1 TYR B 16 0.883 15.421 -17.454 1.00 25.00 H new ATOM 0 HD2 TYR B 16 3.132 11.868 -18.350 1.00 25.00 H new ATOM 0 HE1 TYR B 16 2.930 16.459 -16.467 1.00 25.00 H new ATOM 0 HE2 TYR B 16 5.170 12.908 -17.362 1.00 25.00 H new ATOM 0 HH TYR B 16 6.044 14.671 -16.367 1.00 25.00 H new ATOM 570 N LEU B 17 -2.159 11.360 -18.755 1.00 25.00 N ATOM 571 CA LEU B 17 -3.422 11.173 -19.461 1.00 25.00 C ATOM 572 C LEU B 17 -4.624 11.181 -18.526 1.00 25.00 C ATOM 573 O LEU B 17 -5.658 11.758 -18.831 1.00 25.00 O ATOM 574 CB LEU B 17 -3.428 9.835 -20.191 1.00 25.00 C ATOM 575 CG LEU B 17 -2.331 9.582 -21.235 1.00 25.00 C ATOM 576 CD1 LEU B 17 -2.373 8.108 -21.655 1.00 25.00 C ATOM 577 CD2 LEU B 17 -2.496 10.483 -22.458 1.00 25.00 C ATOM 0 H LEU B 17 -1.573 10.527 -18.698 1.00 25.00 H new ATOM 0 HA LEU B 17 -3.503 12.009 -20.156 1.00 25.00 H new ATOM 0 HB2 LEU B 17 -3.366 9.045 -19.442 1.00 25.00 H new ATOM 0 HB3 LEU B 17 -4.393 9.729 -20.687 1.00 25.00 H new ATOM 0 HG LEU B 17 -1.366 9.817 -20.787 1.00 25.00 H new ATOM 0 HD11 LEU B 17 -1.597 7.919 -22.397 1.00 25.00 H new ATOM 0 HD12 LEU B 17 -2.203 7.476 -20.783 1.00 25.00 H new ATOM 0 HD13 LEU B 17 -3.349 7.880 -22.084 1.00 25.00 H new ATOM 0 HD21 LEU B 17 -1.701 10.274 -23.174 1.00 25.00 H new ATOM 0 HD22 LEU B 17 -3.463 10.291 -22.923 1.00 25.00 H new ATOM 0 HD23 LEU B 17 -2.442 11.527 -22.150 1.00 25.00 H new ATOM 589 N VAL B 18 -4.499 10.480 -17.409 1.00 25.00 N ATOM 590 CA VAL B 18 -5.615 10.304 -16.474 1.00 25.00 C ATOM 591 C VAL B 18 -5.961 11.621 -15.799 1.00 25.00 C ATOM 592 O VAL B 18 -7.134 11.952 -15.596 1.00 25.00 O ATOM 593 CB VAL B 18 -5.255 9.232 -15.401 1.00 25.00 C ATOM 594 CG1 VAL B 18 -6.347 9.102 -14.333 1.00 25.00 C ATOM 595 CG2 VAL B 18 -5.054 7.880 -16.081 1.00 25.00 C ATOM 0 H VAL B 18 -3.635 10.020 -17.122 1.00 25.00 H new ATOM 0 HA VAL B 18 -6.484 9.964 -17.037 1.00 25.00 H new ATOM 0 HB VAL B 18 -4.337 9.552 -14.907 1.00 25.00 H new ATOM 0 HG11 VAL B 18 -6.056 8.345 -13.605 1.00 25.00 H new ATOM 0 HG12 VAL B 18 -6.478 10.059 -13.828 1.00 25.00 H new ATOM 0 HG13 VAL B 18 -7.285 8.810 -14.805 1.00 25.00 H new ATOM 0 HG21 VAL B 18 -4.802 7.130 -15.332 1.00 25.00 H new ATOM 0 HG22 VAL B 18 -5.972 7.589 -16.591 1.00 25.00 H new ATOM 0 HG23 VAL B 18 -4.244 7.954 -16.806 1.00 25.00 H new ATOM 605 N CYS B 19 -4.941 12.378 -15.444 1.00 25.00 N ATOM 606 CA CYS B 19 -5.151 13.637 -14.756 1.00 25.00 C ATOM 607 C CYS B 19 -5.323 14.817 -15.697 1.00 25.00 C ATOM 608 O CYS B 19 -5.918 15.833 -15.313 1.00 25.00 O ATOM 609 CB CYS B 19 -3.983 13.893 -13.820 1.00 25.00 C ATOM 610 SG CYS B 19 -3.929 12.644 -12.505 1.00 25.00 S ATOM 0 H CYS B 19 -3.964 12.145 -15.619 1.00 25.00 H new ATOM 0 HA CYS B 19 -6.084 13.547 -14.200 1.00 25.00 H new ATOM 0 HB2 CYS B 19 -3.049 13.877 -14.382 1.00 25.00 H new ATOM 0 HB3 CYS B 19 -4.073 14.887 -13.381 1.00 25.00 H new ATOM 615 N GLY B 20 -4.807 14.713 -16.912 1.00 25.00 N ATOM 616 CA GLY B 20 -4.841 15.854 -17.807 1.00 25.00 C ATOM 617 C GLY B 20 -4.050 17.000 -17.201 1.00 25.00 C ATOM 618 O GLY B 20 -3.034 16.798 -16.536 1.00 25.00 O ATOM 0 H GLY B 20 -4.371 13.873 -17.292 1.00 25.00 H new ATOM 0 HA2 GLY B 20 -4.422 15.582 -18.776 1.00 25.00 H new ATOM 0 HA3 GLY B 20 -5.872 16.162 -17.981 1.00 25.00 H new ATOM 622 N GLU B 21 -4.547 18.214 -17.386 1.00 25.00 N ATOM 623 CA GLU B 21 -3.882 19.420 -16.876 1.00 25.00 C ATOM 624 C GLU B 21 -3.920 19.573 -15.345 1.00 25.00 C ATOM 625 O GLU B 21 -3.309 20.484 -14.806 1.00 25.00 O ATOM 626 CB GLU B 21 -4.519 20.665 -17.510 1.00 25.00 C ATOM 627 CG GLU B 21 -4.385 20.730 -19.039 1.00 25.00 C ATOM 628 CD GLU B 21 -2.951 20.743 -19.492 1.00 25.00 C ATOM 629 OE1 GLU B 21 -2.108 21.436 -19.004 1.00 25.00 O ATOM 630 OE2 GLU B 21 -2.708 19.916 -20.462 1.00 25.00 O ATOM 0 H GLU B 21 -5.415 18.398 -17.889 1.00 25.00 H new ATOM 0 HA GLU B 21 -2.833 19.315 -17.152 1.00 25.00 H new ATOM 0 HB2 GLU B 21 -5.577 20.692 -17.247 1.00 25.00 H new ATOM 0 HB3 GLU B 21 -4.060 21.554 -17.078 1.00 25.00 H new ATOM 0 HG2 GLU B 21 -4.895 19.874 -19.482 1.00 25.00 H new ATOM 0 HG3 GLU B 21 -4.887 21.625 -19.407 1.00 25.00 H new ATOM 638 N ARG B 22 -4.640 18.702 -14.642 1.00 25.00 N ATOM 639 CA ARG B 22 -4.729 18.800 -13.173 1.00 25.00 C ATOM 640 C ARG B 22 -3.406 18.464 -12.500 1.00 25.00 C ATOM 641 O ARG B 22 -3.148 18.889 -11.375 1.00 25.00 O ATOM 642 CB ARG B 22 -5.794 17.849 -12.631 1.00 25.00 C ATOM 643 CG ARG B 22 -7.209 18.212 -13.046 1.00 25.00 C ATOM 644 CD ARG B 22 -8.204 17.189 -12.530 1.00 25.00 C ATOM 645 NE ARG B 22 -8.125 15.923 -13.279 1.00 25.00 N ATOM 646 CZ ARG B 22 -8.869 14.849 -13.041 1.00 25.00 C ATOM 647 NH1 ARG B 22 -9.755 14.816 -12.072 1.00 25.00 N ATOM 648 NH2 ARG B 22 -8.734 13.792 -13.791 1.00 25.00 N ATOM 0 H ARG B 22 -5.166 17.929 -15.050 1.00 25.00 H new ATOM 0 HA ARG B 22 -4.993 19.833 -12.947 1.00 25.00 H new ATOM 0 HB2 ARG B 22 -5.573 16.838 -12.973 1.00 25.00 H new ATOM 0 HB3 ARG B 22 -5.737 17.837 -11.543 1.00 25.00 H new ATOM 0 HG2 ARG B 22 -7.463 19.199 -12.660 1.00 25.00 H new ATOM 0 HG3 ARG B 22 -7.270 18.269 -14.133 1.00 25.00 H new ATOM 0 HD2 ARG B 22 -8.015 16.999 -11.474 1.00 25.00 H new ATOM 0 HD3 ARG B 22 -9.213 17.594 -12.605 1.00 25.00 H new ATOM 0 HE ARG B 22 -7.447 15.867 -14.039 1.00 25.00 H new ATOM 0 HH11 ARG B 22 -9.888 15.632 -11.475 1.00 25.00 H new ATOM 0 HH12 ARG B 22 -10.310 13.974 -11.917 1.00 25.00 H new ATOM 0 HH21 ARG B 22 -8.060 13.792 -14.556 1.00 25.00 H new ATOM 0 HH22 ARG B 22 -9.303 12.964 -13.613 1.00 25.00 H new ATOM 662 N GLY B 23 -2.587 17.678 -13.179 1.00 25.00 N ATOM 663 CA GLY B 23 -1.333 17.235 -12.599 1.00 25.00 C ATOM 664 C GLY B 23 -1.549 16.074 -11.648 1.00 25.00 C ATOM 665 O GLY B 23 -2.675 15.630 -11.427 1.00 25.00 O ATOM 0 H GLY B 23 -2.766 17.337 -14.123 1.00 25.00 H new ATOM 0 HA2 GLY B 23 -0.648 16.936 -13.392 1.00 25.00 H new ATOM 0 HA3 GLY B 23 -0.863 18.062 -12.067 1.00 25.00 H new ATOM 669 N PHE B 24 -0.462 15.556 -11.103 1.00 25.00 N ATOM 670 CA PHE B 24 -0.500 14.394 -10.226 1.00 25.00 C ATOM 671 C PHE B 24 0.754 14.454 -9.377 1.00 25.00 C ATOM 672 O PHE B 24 1.559 15.370 -9.540 1.00 25.00 O ATOM 673 CB PHE B 24 -0.531 13.112 -11.060 1.00 25.00 C ATOM 674 CG PHE B 24 0.610 12.986 -12.006 1.00 25.00 C ATOM 675 CD1 PHE B 24 1.825 12.431 -11.580 1.00 25.00 C ATOM 676 CD2 PHE B 24 0.474 13.398 -13.342 1.00 25.00 C ATOM 677 CE1 PHE B 24 2.898 12.296 -12.461 1.00 25.00 C ATOM 678 CE2 PHE B 24 1.542 13.257 -14.243 1.00 25.00 C ATOM 679 CZ PHE B 24 2.763 12.711 -13.807 1.00 25.00 C ATOM 0 H PHE B 24 0.475 15.929 -11.255 1.00 25.00 H new ATOM 0 HA PHE B 24 -1.391 14.395 -9.598 1.00 25.00 H new ATOM 0 HB2 PHE B 24 -0.532 12.253 -10.389 1.00 25.00 H new ATOM 0 HB3 PHE B 24 -1.464 13.078 -11.623 1.00 25.00 H new ATOM 0 HD1 PHE B 24 1.932 12.104 -10.556 1.00 25.00 H new ATOM 0 HD2 PHE B 24 -0.459 13.826 -13.679 1.00 25.00 H new ATOM 0 HE1 PHE B 24 3.831 11.875 -12.116 1.00 25.00 H new ATOM 0 HE2 PHE B 24 1.426 13.568 -15.271 1.00 25.00 H new ATOM 0 HZ PHE B 24 3.590 12.609 -14.494 1.00 25.00 H new ATOM 689 N PHE B 25 0.937 13.481 -8.500 1.00 25.00 N ATOM 690 CA PHE B 25 2.104 13.439 -7.632 1.00 25.00 C ATOM 691 C PHE B 25 2.756 12.067 -7.694 1.00 25.00 C ATOM 692 O PHE B 25 2.200 11.114 -8.235 1.00 25.00 O ATOM 693 CB PHE B 25 1.706 13.782 -6.190 1.00 25.00 C ATOM 694 CG PHE B 25 0.645 12.882 -5.624 1.00 25.00 C ATOM 695 CD1 PHE B 25 0.987 11.654 -5.018 1.00 25.00 C ATOM 696 CD2 PHE B 25 -0.710 13.260 -5.684 1.00 25.00 C ATOM 697 CE1 PHE B 25 -0.014 10.813 -4.477 1.00 25.00 C ATOM 698 CE2 PHE B 25 -1.719 12.429 -5.155 1.00 25.00 C ATOM 699 CZ PHE B 25 -1.368 11.204 -4.543 1.00 25.00 C ATOM 0 H PHE B 25 0.288 12.705 -8.369 1.00 25.00 H new ATOM 0 HA PHE B 25 2.825 14.180 -7.977 1.00 25.00 H new ATOM 0 HB2 PHE B 25 2.591 13.728 -5.556 1.00 25.00 H new ATOM 0 HB3 PHE B 25 1.352 14.812 -6.156 1.00 25.00 H new ATOM 0 HD1 PHE B 25 2.023 11.353 -4.967 1.00 25.00 H new ATOM 0 HD2 PHE B 25 -0.980 14.200 -6.142 1.00 25.00 H new ATOM 0 HE1 PHE B 25 0.257 9.875 -4.015 1.00 25.00 H new ATOM 0 HE2 PHE B 25 -2.755 12.727 -5.217 1.00 25.00 H new ATOM 0 HZ PHE B 25 -2.135 10.568 -4.127 1.00 25.00 H new ATOM 709 N TYR B 26 3.953 11.984 -7.141 1.00 25.00 N ATOM 710 CA TYR B 26 4.729 10.756 -7.127 1.00 25.00 C ATOM 711 C TYR B 26 5.439 10.735 -5.784 1.00 25.00 C ATOM 712 O TYR B 26 5.605 11.781 -5.171 1.00 25.00 O ATOM 713 CB TYR B 26 5.737 10.769 -8.283 1.00 25.00 C ATOM 714 CG TYR B 26 6.599 9.532 -8.337 1.00 25.00 C ATOM 715 CD1 TYR B 26 6.055 8.295 -8.731 1.00 25.00 C ATOM 716 CD2 TYR B 26 7.963 9.584 -7.981 1.00 25.00 C ATOM 717 CE1 TYR B 26 6.856 7.128 -8.761 1.00 25.00 C ATOM 718 CE2 TYR B 26 8.767 8.415 -8.011 1.00 25.00 C ATOM 719 CZ TYR B 26 8.202 7.197 -8.397 1.00 25.00 C ATOM 720 OH TYR B 26 8.966 6.059 -8.419 1.00 25.00 O ATOM 0 H TYR B 26 4.417 12.771 -6.687 1.00 25.00 H new ATOM 0 HA TYR B 26 4.107 9.870 -7.254 1.00 25.00 H new ATOM 0 HB2 TYR B 26 5.198 10.869 -9.225 1.00 25.00 H new ATOM 0 HB3 TYR B 26 6.377 11.646 -8.188 1.00 25.00 H new ATOM 0 HD1 TYR B 26 5.014 8.235 -9.014 1.00 25.00 H new ATOM 0 HD2 TYR B 26 8.401 10.525 -7.682 1.00 25.00 H new ATOM 0 HE1 TYR B 26 6.426 6.185 -9.065 1.00 25.00 H new ATOM 0 HE2 TYR B 26 9.810 8.467 -7.737 1.00 25.00 H new ATOM 0 HH TYR B 26 9.881 6.274 -8.140 1.00 25.00 H new