USER MOD reduce.3.24.130724 H: found=0, std=0, add=299, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 302 hydrogens (3 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 TYR OH : rot -53:sc= 0.327 USER MOD Single : A 3 SER OG : rot 180:sc= -0.0393 USER MOD Single : A 5 GLN : amide:sc= -0.883 X(o=-0.88,f=-0.88) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot 122:sc= 0.355 USER MOD Single : A 17 GLN : amide:sc= -0.345 X(o=-0.34,f=0) USER MOD Single : A 25 LYS NZ :NH3+ 141:sc= 0.363 (180deg=0.00127) USER MOD Single : A 26 GLN : amide:sc= 0.836 K(o=0.84,f=-0.98) USER MOD Single : A 28 GLN : amide:sc= -0.675 K(o=-0.67,f=0) USER MOD Single : A 29 MET CE :methyl 175:sc= 0 (180deg=-0.0093) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 LYS NZ :NH3+ 173:sc= 0.721 (180deg=0.658) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 -1.360 -8.272 -4.947 1.00 0.00 C HETATM 2 O ACE A 0 -1.128 -9.023 -5.892 1.00 0.00 O HETATM 3 CH3 ACE A 0 -1.837 -6.846 -5.194 1.00 0.00 C HETATM 0 H1 ACE A 0 -2.813 -6.704 -4.731 1.00 0.00 H new HETATM 0 H2 ACE A 0 -1.124 -6.144 -4.761 1.00 0.00 H new HETATM 0 H3 ACE A 0 -1.915 -6.669 -6.267 1.00 0.00 H new ATOM 7 N TYR A 1 -1.214 -8.632 -3.668 1.00 0.00 N ATOM 8 CA TYR A 1 -0.743 -9.940 -3.220 1.00 0.00 C ATOM 9 C TYR A 1 -1.422 -10.346 -1.902 1.00 0.00 C ATOM 10 O TYR A 1 -0.883 -11.158 -1.153 1.00 0.00 O ATOM 11 CB TYR A 1 0.793 -9.918 -3.118 1.00 0.00 C ATOM 12 CG TYR A 1 1.362 -8.890 -2.151 1.00 0.00 C ATOM 13 CD1 TYR A 1 1.438 -7.533 -2.526 1.00 0.00 C ATOM 14 CD2 TYR A 1 1.799 -9.281 -0.870 1.00 0.00 C ATOM 15 CE1 TYR A 1 1.819 -6.562 -1.584 1.00 0.00 C ATOM 16 CE2 TYR A 1 2.198 -8.310 0.066 1.00 0.00 C ATOM 17 CZ TYR A 1 2.161 -6.948 -0.277 1.00 0.00 C ATOM 18 OH TYR A 1 2.437 -5.997 0.659 1.00 0.00 O ATOM 0 H TYR A 1 -1.427 -8.001 -2.896 1.00 0.00 H new ATOM 0 HA TYR A 1 -1.019 -10.702 -3.949 1.00 0.00 H new ATOM 0 HB2 TYR A 1 1.136 -10.907 -2.815 1.00 0.00 H new ATOM 0 HB3 TYR A 1 1.205 -9.728 -4.109 1.00 0.00 H new ATOM 0 HD1 TYR A 1 1.203 -7.239 -3.538 1.00 0.00 H new ATOM 0 HD2 TYR A 1 1.828 -10.328 -0.606 1.00 0.00 H new ATOM 0 HE1 TYR A 1 1.849 -5.520 -1.865 1.00 0.00 H new ATOM 0 HE2 TYR A 1 2.533 -8.611 1.048 1.00 0.00 H new ATOM 0 HH TYR A 1 3.123 -5.388 0.314 1.00 0.00 H new ATOM 28 N LEU A 2 -2.606 -9.781 -1.628 1.00 0.00 N ATOM 29 CA LEU A 2 -3.392 -9.934 -0.418 1.00 0.00 C ATOM 30 C LEU A 2 -4.709 -9.190 -0.651 1.00 0.00 C ATOM 31 O LEU A 2 -4.686 -8.068 -1.159 1.00 0.00 O ATOM 32 CB LEU A 2 -2.646 -9.459 0.842 1.00 0.00 C ATOM 33 CG LEU A 2 -2.322 -7.957 0.962 1.00 0.00 C ATOM 34 CD1 LEU A 2 -1.650 -7.744 2.325 1.00 0.00 C ATOM 35 CD2 LEU A 2 -1.405 -7.431 -0.143 1.00 0.00 C ATOM 0 H LEU A 2 -3.063 -9.164 -2.300 1.00 0.00 H new ATOM 0 HA LEU A 2 -3.586 -10.988 -0.222 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -3.240 -9.744 1.710 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -1.708 -10.010 0.903 1.00 0.00 H new ATOM 0 HG LEU A 2 -3.255 -7.402 0.863 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -1.404 -6.689 2.449 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -2.330 -8.053 3.118 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -0.737 -8.338 2.378 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -1.224 -6.367 0.010 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -0.457 -7.968 -0.116 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -1.880 -7.582 -1.112 1.00 0.00 H new ATOM 47 N SER A 3 -5.846 -9.843 -0.375 1.00 0.00 N ATOM 48 CA SER A 3 -7.179 -9.292 -0.614 1.00 0.00 C ATOM 49 C SER A 3 -7.289 -7.901 -0.008 1.00 0.00 C ATOM 50 O SER A 3 -6.730 -7.651 1.053 1.00 0.00 O ATOM 51 CB SER A 3 -8.263 -10.251 -0.111 1.00 0.00 C ATOM 52 OG SER A 3 -8.097 -10.531 1.260 1.00 0.00 O ATOM 0 H SER A 3 -5.862 -10.781 0.026 1.00 0.00 H new ATOM 0 HA SER A 3 -7.338 -9.185 -1.687 1.00 0.00 H new ATOM 0 HB2 SER A 3 -9.247 -9.813 -0.279 1.00 0.00 H new ATOM 0 HB3 SER A 3 -8.225 -11.179 -0.682 1.00 0.00 H new ATOM 0 HG SER A 3 -8.802 -11.144 1.556 1.00 0.00 H new ATOM 58 N GLU A 4 -7.977 -6.996 -0.711 1.00 0.00 N ATOM 59 CA GLU A 4 -8.018 -5.569 -0.424 1.00 0.00 C ATOM 60 C GLU A 4 -8.461 -5.242 1.004 1.00 0.00 C ATOM 61 O GLU A 4 -8.220 -4.137 1.483 1.00 0.00 O ATOM 62 CB GLU A 4 -8.900 -4.871 -1.465 1.00 0.00 C ATOM 63 CG GLU A 4 -8.282 -4.933 -2.871 1.00 0.00 C ATOM 64 CD GLU A 4 -7.128 -3.946 -3.044 1.00 0.00 C ATOM 65 OE1 GLU A 4 -7.353 -2.846 -3.544 1.00 0.00 O ATOM 66 OE2 GLU A 4 -5.899 -4.369 -2.632 1.00 0.00 O ATOM 0 H GLU A 4 -8.539 -7.252 -1.523 1.00 0.00 H new ATOM 0 HA GLU A 4 -6.998 -5.190 -0.493 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -9.884 -5.339 -1.480 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -9.046 -3.830 -1.178 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -7.924 -5.944 -3.063 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -9.052 -4.721 -3.613 1.00 0.00 H new ATOM 74 N GLN A 5 -9.125 -6.178 1.685 1.00 0.00 N ATOM 75 CA GLN A 5 -9.462 -6.047 3.091 1.00 0.00 C ATOM 76 C GLN A 5 -8.276 -6.429 3.993 1.00 0.00 C ATOM 77 O GLN A 5 -7.930 -5.683 4.908 1.00 0.00 O ATOM 78 CB GLN A 5 -10.724 -6.865 3.339 1.00 0.00 C ATOM 79 CG GLN A 5 -11.933 -6.065 2.844 1.00 0.00 C ATOM 80 CD GLN A 5 -11.981 -5.872 1.324 1.00 0.00 C ATOM 81 OE1 GLN A 5 -12.287 -6.812 0.595 1.00 0.00 O ATOM 82 NE2 GLN A 5 -11.676 -4.667 0.827 1.00 0.00 N ATOM 0 H GLN A 5 -9.443 -7.052 1.267 1.00 0.00 H new ATOM 0 HA GLN A 5 -9.670 -5.009 3.351 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -10.664 -7.820 2.817 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -10.827 -7.088 4.401 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -12.844 -6.571 3.163 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -11.927 -5.086 3.323 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -11.425 -3.904 1.456 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -11.694 -4.512 -0.181 1.00 0.00 H new ATOM 91 N ASP A 6 -7.639 -7.579 3.723 1.00 0.00 N ATOM 92 CA ASP A 6 -6.402 -8.012 4.382 1.00 0.00 C ATOM 93 C ASP A 6 -5.295 -6.967 4.236 1.00 0.00 C ATOM 94 O ASP A 6 -4.528 -6.708 5.158 1.00 0.00 O ATOM 95 CB ASP A 6 -5.916 -9.341 3.781 1.00 0.00 C ATOM 96 CG ASP A 6 -5.406 -10.290 4.860 1.00 0.00 C ATOM 97 OD1 ASP A 6 -6.066 -11.283 5.157 1.00 0.00 O ATOM 98 OD2 ASP A 6 -4.216 -9.950 5.433 1.00 0.00 O ATOM 0 H ASP A 6 -7.977 -8.244 3.028 1.00 0.00 H new ATOM 0 HA ASP A 6 -6.625 -8.141 5.441 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -6.732 -9.814 3.235 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -5.121 -9.147 3.061 1.00 0.00 H new ATOM 104 N PHE A 7 -5.250 -6.375 3.043 1.00 0.00 N ATOM 105 CA PHE A 7 -4.418 -5.264 2.642 1.00 0.00 C ATOM 106 C PHE A 7 -4.577 -4.176 3.670 1.00 0.00 C ATOM 107 O PHE A 7 -3.596 -3.829 4.298 1.00 0.00 O ATOM 108 CB PHE A 7 -4.876 -4.818 1.251 1.00 0.00 C ATOM 109 CG PHE A 7 -4.202 -3.629 0.605 1.00 0.00 C ATOM 110 CD1 PHE A 7 -4.564 -2.310 0.951 1.00 0.00 C ATOM 111 CD2 PHE A 7 -3.285 -3.850 -0.437 1.00 0.00 C ATOM 112 CE1 PHE A 7 -4.104 -1.234 0.174 1.00 0.00 C ATOM 113 CE2 PHE A 7 -2.851 -2.779 -1.231 1.00 0.00 C ATOM 114 CZ PHE A 7 -3.284 -1.477 -0.940 1.00 0.00 C ATOM 0 H PHE A 7 -5.846 -6.693 2.278 1.00 0.00 H new ATOM 0 HA PHE A 7 -3.362 -5.528 2.586 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -4.761 -5.668 0.578 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -5.942 -4.600 1.309 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -5.193 -2.128 1.810 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -2.914 -4.846 -0.626 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -4.380 -0.222 0.433 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -2.186 -2.956 -2.063 1.00 0.00 H new ATOM 0 HZ PHE A 7 -2.985 -0.657 -1.576 1.00 0.00 H new ATOM 124 N VAL A 8 -5.793 -3.678 3.894 1.00 0.00 N ATOM 125 CA VAL A 8 -6.010 -2.584 4.824 1.00 0.00 C ATOM 126 C VAL A 8 -5.541 -2.953 6.230 1.00 0.00 C ATOM 127 O VAL A 8 -5.060 -2.080 6.950 1.00 0.00 O ATOM 128 CB VAL A 8 -7.487 -2.173 4.775 1.00 0.00 C ATOM 129 CG1 VAL A 8 -7.931 -1.368 6.004 1.00 0.00 C ATOM 130 CG2 VAL A 8 -7.684 -1.391 3.480 1.00 0.00 C ATOM 0 H VAL A 8 -6.640 -4.019 3.440 1.00 0.00 H new ATOM 0 HA VAL A 8 -5.410 -1.723 4.530 1.00 0.00 H new ATOM 0 HB VAL A 8 -8.117 -3.063 4.794 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -8.985 -1.108 5.907 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -7.786 -1.967 6.903 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -7.338 -0.456 6.075 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -8.724 -1.076 3.400 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -7.038 -0.513 3.483 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -7.430 -2.025 2.630 1.00 0.00 H new ATOM 140 N SER A 9 -5.640 -4.234 6.611 1.00 0.00 N ATOM 141 CA SER A 9 -5.168 -4.662 7.923 1.00 0.00 C ATOM 142 C SER A 9 -3.641 -4.525 8.018 1.00 0.00 C ATOM 143 O SER A 9 -3.122 -3.993 8.998 1.00 0.00 O ATOM 144 CB SER A 9 -5.638 -6.092 8.217 1.00 0.00 C ATOM 145 OG SER A 9 -5.358 -6.425 9.559 1.00 0.00 O ATOM 0 H SER A 9 -6.037 -4.977 6.036 1.00 0.00 H new ATOM 0 HA SER A 9 -5.598 -4.013 8.686 1.00 0.00 H new ATOM 0 HB2 SER A 9 -6.708 -6.178 8.028 1.00 0.00 H new ATOM 0 HB3 SER A 9 -5.139 -6.793 7.548 1.00 0.00 H new ATOM 0 HG SER A 9 -5.662 -7.339 9.740 1.00 0.00 H new ATOM 151 N VAL A 10 -2.929 -4.991 6.986 1.00 0.00 N ATOM 152 CA VAL A 10 -1.471 -5.019 6.911 1.00 0.00 C ATOM 153 C VAL A 10 -0.884 -3.633 6.591 1.00 0.00 C ATOM 154 O VAL A 10 0.221 -3.310 7.025 1.00 0.00 O ATOM 155 CB VAL A 10 -1.075 -6.073 5.859 1.00 0.00 C ATOM 156 CG1 VAL A 10 0.421 -6.048 5.524 1.00 0.00 C ATOM 157 CG2 VAL A 10 -1.434 -7.482 6.351 1.00 0.00 C ATOM 0 H VAL A 10 -3.373 -5.372 6.151 1.00 0.00 H new ATOM 0 HA VAL A 10 -1.055 -5.292 7.881 1.00 0.00 H new ATOM 0 HB VAL A 10 -1.633 -5.823 4.956 1.00 0.00 H new ATOM 0 HG11 VAL A 10 0.640 -6.812 4.778 1.00 0.00 H new ATOM 0 HG12 VAL A 10 0.689 -5.068 5.129 1.00 0.00 H new ATOM 0 HG13 VAL A 10 0.999 -6.246 6.426 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -1.148 -8.215 5.596 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -0.902 -7.690 7.279 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -2.508 -7.543 6.527 1.00 0.00 H new ATOM 167 N PHE A 11 -1.607 -2.822 5.812 1.00 0.00 N ATOM 168 CA PHE A 11 -1.177 -1.539 5.287 1.00 0.00 C ATOM 169 C PHE A 11 -1.444 -0.474 6.340 1.00 0.00 C ATOM 170 O PHE A 11 -0.625 0.425 6.530 1.00 0.00 O ATOM 171 CB PHE A 11 -1.897 -1.256 3.951 1.00 0.00 C ATOM 172 CG PHE A 11 -1.239 -1.933 2.750 1.00 0.00 C ATOM 173 CD1 PHE A 11 -0.961 -3.315 2.770 1.00 0.00 C ATOM 174 CD2 PHE A 11 -0.878 -1.180 1.615 1.00 0.00 C ATOM 175 CE1 PHE A 11 -0.344 -3.937 1.677 1.00 0.00 C ATOM 176 CE2 PHE A 11 -0.276 -1.812 0.510 1.00 0.00 C ATOM 177 CZ PHE A 11 -0.050 -3.199 0.526 1.00 0.00 C ATOM 0 H PHE A 11 -2.554 -3.062 5.521 1.00 0.00 H new ATOM 0 HA PHE A 11 -0.108 -1.538 5.072 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -2.931 -1.592 4.026 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -1.923 -0.179 3.782 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -1.227 -3.901 3.638 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -1.063 -0.116 1.593 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -0.095 -4.987 1.723 1.00 0.00 H new ATOM 0 HE2 PHE A 11 0.013 -1.229 -0.352 1.00 0.00 H new ATOM 0 HZ PHE A 11 0.349 -3.693 -0.347 1.00 0.00 H new ATOM 187 N GLY A 12 -2.585 -0.593 7.026 1.00 0.00 N ATOM 188 CA GLY A 12 -2.996 0.327 8.068 1.00 0.00 C ATOM 189 C GLY A 12 -3.648 1.564 7.462 1.00 0.00 C ATOM 190 O GLY A 12 -3.762 2.578 8.149 1.00 0.00 O ATOM 0 H GLY A 12 -3.253 -1.346 6.863 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -3.696 -0.167 8.742 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -2.132 0.620 8.664 1.00 0.00 H new ATOM 194 N ILE A 13 -4.063 1.496 6.187 1.00 0.00 N ATOM 195 CA ILE A 13 -4.696 2.610 5.500 1.00 0.00 C ATOM 196 C ILE A 13 -5.671 2.030 4.492 1.00 0.00 C ATOM 197 O ILE A 13 -5.377 0.999 3.895 1.00 0.00 O ATOM 198 CB ILE A 13 -3.686 3.541 4.802 1.00 0.00 C ATOM 199 CG1 ILE A 13 -2.727 2.823 3.833 1.00 0.00 C ATOM 200 CG2 ILE A 13 -2.899 4.368 5.829 1.00 0.00 C ATOM 201 CD1 ILE A 13 -2.028 3.813 2.901 1.00 0.00 C ATOM 0 H ILE A 13 -3.964 0.660 5.611 1.00 0.00 H new ATOM 0 HA ILE A 13 -5.208 3.231 6.235 1.00 0.00 H new ATOM 0 HB ILE A 13 -4.287 4.208 4.184 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -1.981 2.268 4.402 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -3.283 2.095 3.242 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -2.193 5.017 5.310 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -3.590 4.977 6.412 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -2.354 3.699 6.495 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -1.359 3.272 2.231 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -2.774 4.349 2.314 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -1.452 4.525 3.492 1.00 0.00 H new ATOM 213 N THR A 14 -6.819 2.692 4.321 1.00 0.00 N ATOM 214 CA THR A 14 -7.897 2.213 3.471 1.00 0.00 C ATOM 215 C THR A 14 -7.524 2.146 2.003 1.00 0.00 C ATOM 216 O THR A 14 -6.607 2.811 1.536 1.00 0.00 O ATOM 217 CB THR A 14 -9.212 2.995 3.715 1.00 0.00 C ATOM 218 OG1 THR A 14 -9.788 3.474 2.522 1.00 0.00 O ATOM 219 CG2 THR A 14 -9.071 4.258 4.572 1.00 0.00 C ATOM 0 H THR A 14 -7.022 3.582 4.775 1.00 0.00 H new ATOM 0 HA THR A 14 -8.078 1.180 3.767 1.00 0.00 H new ATOM 0 HB THR A 14 -9.818 2.244 4.222 1.00 0.00 H new ATOM 0 HG1 THR A 14 -10.696 3.117 2.431 1.00 0.00 H new ATOM 0 HG21 THR A 14 -10.046 4.733 4.684 1.00 0.00 H new ATOM 0 HG22 THR A 14 -8.683 3.989 5.555 1.00 0.00 H new ATOM 0 HG23 THR A 14 -8.383 4.951 4.088 1.00 0.00 H new ATOM 227 N ARG A 15 -8.292 1.311 1.302 1.00 0.00 N ATOM 228 CA ARG A 15 -8.323 1.184 -0.135 1.00 0.00 C ATOM 229 C ARG A 15 -8.546 2.554 -0.777 1.00 0.00 C ATOM 230 O ARG A 15 -7.906 2.895 -1.771 1.00 0.00 O ATOM 231 CB ARG A 15 -9.483 0.230 -0.460 1.00 0.00 C ATOM 232 CG ARG A 15 -9.167 -0.620 -1.674 1.00 0.00 C ATOM 233 CD ARG A 15 -10.432 -1.332 -2.158 1.00 0.00 C ATOM 234 NE ARG A 15 -10.148 -2.067 -3.389 1.00 0.00 N ATOM 235 CZ ARG A 15 -11.064 -2.628 -4.196 1.00 0.00 C ATOM 236 NH1 ARG A 15 -12.365 -2.600 -3.878 1.00 0.00 N ATOM 237 NH2 ARG A 15 -10.668 -3.221 -5.331 1.00 0.00 N ATOM 0 H ARG A 15 -8.943 0.673 1.760 1.00 0.00 H new ATOM 0 HA ARG A 15 -7.382 0.796 -0.525 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -9.679 -0.414 0.397 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -10.391 0.805 -0.641 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -8.764 0.005 -2.471 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -8.400 -1.353 -1.425 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -10.791 -2.017 -1.390 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -11.225 -0.605 -2.333 1.00 0.00 H new ATOM 0 HE ARG A 15 -9.169 -2.162 -3.659 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -12.670 -2.149 -3.015 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -13.051 -3.029 -4.499 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -9.678 -3.244 -5.576 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -11.357 -3.649 -5.950 1.00 0.00 H new ATOM 251 N GLY A 16 -9.449 3.337 -0.175 1.00 0.00 N ATOM 252 CA GLY A 16 -9.777 4.683 -0.607 1.00 0.00 C ATOM 253 C GLY A 16 -8.575 5.611 -0.455 1.00 0.00 C ATOM 254 O GLY A 16 -8.176 6.259 -1.422 1.00 0.00 O ATOM 0 H GLY A 16 -9.979 3.037 0.643 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -10.100 4.667 -1.648 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -10.613 5.064 -0.020 1.00 0.00 H new ATOM 258 N GLN A 17 -7.992 5.675 0.751 1.00 0.00 N ATOM 259 CA GLN A 17 -6.865 6.560 1.010 1.00 0.00 C ATOM 260 C GLN A 17 -5.641 6.142 0.192 1.00 0.00 C ATOM 261 O GLN A 17 -4.906 6.998 -0.291 1.00 0.00 O ATOM 262 CB GLN A 17 -6.563 6.615 2.512 1.00 0.00 C ATOM 263 CG GLN A 17 -5.518 7.692 2.827 1.00 0.00 C ATOM 264 CD GLN A 17 -5.421 7.935 4.328 1.00 0.00 C ATOM 265 OE1 GLN A 17 -5.823 8.985 4.820 1.00 0.00 O ATOM 266 NE2 GLN A 17 -4.892 6.957 5.060 1.00 0.00 N ATOM 0 H GLN A 17 -8.287 5.123 1.556 1.00 0.00 H new ATOM 0 HA GLN A 17 -7.131 7.568 0.691 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -7.480 6.822 3.063 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -6.201 5.644 2.849 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -4.546 7.385 2.441 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -5.783 8.620 2.321 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -4.570 6.100 4.610 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -4.808 7.065 6.071 1.00 0.00 H new ATOM 275 N PHE A 18 -5.435 4.834 0.007 1.00 0.00 N ATOM 276 CA PHE A 18 -4.344 4.308 -0.790 1.00 0.00 C ATOM 277 C PHE A 18 -4.478 4.783 -2.237 1.00 0.00 C ATOM 278 O PHE A 18 -3.509 5.269 -2.814 1.00 0.00 O ATOM 279 CB PHE A 18 -4.338 2.779 -0.701 1.00 0.00 C ATOM 280 CG PHE A 18 -3.213 2.129 -1.478 1.00 0.00 C ATOM 281 CD1 PHE A 18 -3.390 1.792 -2.834 1.00 0.00 C ATOM 282 CD2 PHE A 18 -1.985 1.868 -0.846 1.00 0.00 C ATOM 283 CE1 PHE A 18 -2.344 1.187 -3.550 1.00 0.00 C ATOM 284 CE2 PHE A 18 -0.945 1.251 -1.559 1.00 0.00 C ATOM 285 CZ PHE A 18 -1.125 0.909 -2.910 1.00 0.00 C ATOM 0 H PHE A 18 -6.031 4.112 0.413 1.00 0.00 H new ATOM 0 HA PHE A 18 -3.393 4.677 -0.405 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -4.262 2.485 0.346 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -5.290 2.399 -1.071 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -4.330 1.999 -3.323 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -1.841 2.142 0.189 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -2.477 0.936 -4.592 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -0.006 1.039 -1.069 1.00 0.00 H new ATOM 0 HZ PHE A 18 -0.325 0.432 -3.457 1.00 0.00 H new ATOM 295 N ALA A 19 -5.681 4.669 -2.815 1.00 0.00 N ATOM 296 CA ALA A 19 -5.937 5.124 -4.174 1.00 0.00 C ATOM 297 C ALA A 19 -5.814 6.649 -4.313 1.00 0.00 C ATOM 298 O ALA A 19 -5.601 7.134 -5.423 1.00 0.00 O ATOM 299 CB ALA A 19 -7.332 4.658 -4.602 1.00 0.00 C ATOM 0 H ALA A 19 -6.493 4.261 -2.352 1.00 0.00 H new ATOM 0 HA ALA A 19 -5.179 4.689 -4.826 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -7.532 4.995 -5.619 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -7.380 3.570 -4.564 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -8.079 5.078 -3.928 1.00 0.00 H new ATOM 305 N ALA A 20 -5.890 7.397 -3.202 1.00 0.00 N ATOM 306 CA ALA A 20 -5.690 8.841 -3.183 1.00 0.00 C ATOM 307 C ALA A 20 -4.201 9.190 -3.091 1.00 0.00 C ATOM 308 O ALA A 20 -3.767 10.171 -3.692 1.00 0.00 O ATOM 309 CB ALA A 20 -6.477 9.462 -2.025 1.00 0.00 C ATOM 0 H ALA A 20 -6.095 7.004 -2.283 1.00 0.00 H new ATOM 0 HA ALA A 20 -6.064 9.257 -4.119 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -6.323 10.541 -2.017 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -7.538 9.248 -2.151 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -6.131 9.039 -1.082 1.00 0.00 H new ATOM 315 N LEU A 21 -3.422 8.395 -2.344 1.00 0.00 N ATOM 316 CA LEU A 21 -1.984 8.590 -2.174 1.00 0.00 C ATOM 317 C LEU A 21 -1.280 8.483 -3.535 1.00 0.00 C ATOM 318 O LEU A 21 -1.792 7.813 -4.430 1.00 0.00 O ATOM 319 CB LEU A 21 -1.442 7.525 -1.204 1.00 0.00 C ATOM 320 CG LEU A 21 -1.681 7.872 0.274 1.00 0.00 C ATOM 321 CD1 LEU A 21 -1.280 6.687 1.156 1.00 0.00 C ATOM 322 CD2 LEU A 21 -0.895 9.110 0.718 1.00 0.00 C ATOM 0 H LEU A 21 -3.783 7.588 -1.835 1.00 0.00 H new ATOM 0 HA LEU A 21 -1.792 9.581 -1.762 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -1.913 6.568 -1.426 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -0.372 7.401 -1.373 1.00 0.00 H new ATOM 0 HG LEU A 21 -2.743 8.091 0.383 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -1.451 6.938 2.203 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -1.878 5.816 0.889 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -0.224 6.462 1.005 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -1.099 9.312 1.769 1.00 0.00 H new ATOM 0 HD22 LEU A 21 0.172 8.932 0.583 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -1.198 9.968 0.118 1.00 0.00 H new ATOM 334 N PRO A 22 -0.119 9.137 -3.720 1.00 0.00 N ATOM 335 CA PRO A 22 0.580 9.147 -4.994 1.00 0.00 C ATOM 336 C PRO A 22 1.070 7.749 -5.366 1.00 0.00 C ATOM 337 O PRO A 22 1.370 6.940 -4.490 1.00 0.00 O ATOM 338 CB PRO A 22 1.755 10.113 -4.834 1.00 0.00 C ATOM 339 CG PRO A 22 1.983 10.185 -3.327 1.00 0.00 C ATOM 340 CD PRO A 22 0.597 9.927 -2.732 1.00 0.00 C ATOM 0 HA PRO A 22 -0.083 9.464 -5.799 1.00 0.00 H new ATOM 0 HB2 PRO A 22 2.642 9.750 -5.353 1.00 0.00 H new ATOM 0 HB3 PRO A 22 1.522 11.094 -5.248 1.00 0.00 H new ATOM 0 HG2 PRO A 22 2.705 9.438 -2.996 1.00 0.00 H new ATOM 0 HG3 PRO A 22 2.371 11.159 -3.028 1.00 0.00 H new ATOM 0 HD2 PRO A 22 0.672 9.393 -1.785 1.00 0.00 H new ATOM 0 HD3 PRO A 22 0.078 10.864 -2.530 1.00 0.00 H new ATOM 348 N GLY A 23 1.163 7.490 -6.675 1.00 0.00 N ATOM 349 CA GLY A 23 1.587 6.219 -7.245 1.00 0.00 C ATOM 350 C GLY A 23 2.897 5.708 -6.645 1.00 0.00 C ATOM 351 O GLY A 23 3.069 4.500 -6.487 1.00 0.00 O ATOM 0 H GLY A 23 0.936 8.186 -7.385 1.00 0.00 H new ATOM 0 HA2 GLY A 23 0.806 5.476 -7.086 1.00 0.00 H new ATOM 0 HA3 GLY A 23 1.706 6.331 -8.323 1.00 0.00 H new ATOM 355 N TRP A 24 3.816 6.616 -6.291 1.00 0.00 N ATOM 356 CA TRP A 24 5.051 6.227 -5.638 1.00 0.00 C ATOM 357 C TRP A 24 4.779 5.714 -4.233 1.00 0.00 C ATOM 358 O TRP A 24 5.271 4.650 -3.881 1.00 0.00 O ATOM 359 CB TRP A 24 6.084 7.368 -5.664 1.00 0.00 C ATOM 360 CG TRP A 24 5.975 8.381 -4.566 1.00 0.00 C ATOM 361 CD1 TRP A 24 5.417 9.609 -4.646 1.00 0.00 C ATOM 362 CD2 TRP A 24 6.412 8.231 -3.184 1.00 0.00 C ATOM 363 NE1 TRP A 24 5.422 10.204 -3.399 1.00 0.00 N ATOM 364 CE2 TRP A 24 6.003 9.382 -2.453 1.00 0.00 C ATOM 365 CE3 TRP A 24 7.031 7.189 -2.461 1.00 0.00 C ATOM 366 CZ2 TRP A 24 6.197 9.492 -1.067 1.00 0.00 C ATOM 367 CZ3 TRP A 24 7.275 7.311 -1.082 1.00 0.00 C ATOM 368 CH2 TRP A 24 6.848 8.454 -0.382 1.00 0.00 C ATOM 0 H TRP A 24 3.719 7.619 -6.450 1.00 0.00 H new ATOM 0 HA TRP A 24 5.492 5.403 -6.199 1.00 0.00 H new ATOM 0 HB2 TRP A 24 7.081 6.929 -5.628 1.00 0.00 H new ATOM 0 HB3 TRP A 24 5.998 7.887 -6.619 1.00 0.00 H new ATOM 0 HD1 TRP A 24 5.026 10.057 -5.548 1.00 0.00 H new ATOM 0 HE1 TRP A 24 5.045 11.131 -3.202 1.00 0.00 H new ATOM 0 HE3 TRP A 24 7.322 6.285 -2.975 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 5.850 10.365 -0.534 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 7.793 6.522 -0.557 1.00 0.00 H new ATOM 0 HH2 TRP A 24 7.021 8.533 0.681 1.00 0.00 H new ATOM 379 N LYS A 25 4.038 6.461 -3.407 1.00 0.00 N ATOM 380 CA LYS A 25 3.803 6.038 -2.035 1.00 0.00 C ATOM 381 C LYS A 25 3.036 4.706 -2.074 1.00 0.00 C ATOM 382 O LYS A 25 3.240 3.852 -1.215 1.00 0.00 O ATOM 383 CB LYS A 25 3.081 7.152 -1.267 1.00 0.00 C ATOM 384 CG LYS A 25 2.364 6.719 0.007 1.00 0.00 C ATOM 385 CD LYS A 25 3.383 6.340 1.089 1.00 0.00 C ATOM 386 CE LYS A 25 2.684 6.140 2.438 1.00 0.00 C ATOM 387 NZ LYS A 25 3.643 5.768 3.492 1.00 0.00 N ATOM 0 H LYS A 25 3.600 7.346 -3.665 1.00 0.00 H new ATOM 0 HA LYS A 25 4.734 5.864 -1.496 1.00 0.00 H new ATOM 0 HB2 LYS A 25 3.809 7.921 -1.009 1.00 0.00 H new ATOM 0 HB3 LYS A 25 2.352 7.614 -1.933 1.00 0.00 H new ATOM 0 HG2 LYS A 25 1.726 7.527 0.366 1.00 0.00 H new ATOM 0 HG3 LYS A 25 1.714 5.869 -0.204 1.00 0.00 H new ATOM 0 HD2 LYS A 25 3.903 5.426 0.803 1.00 0.00 H new ATOM 0 HD3 LYS A 25 4.138 7.122 1.176 1.00 0.00 H new ATOM 0 HE2 LYS A 25 2.168 7.057 2.721 1.00 0.00 H new ATOM 0 HE3 LYS A 25 1.925 5.363 2.344 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 3.386 6.246 4.379 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 3.621 4.738 3.634 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 4.601 6.057 3.208 1.00 0.00 H new ATOM 401 N GLN A 26 2.183 4.521 -3.093 1.00 0.00 N ATOM 402 CA GLN A 26 1.433 3.288 -3.295 1.00 0.00 C ATOM 403 C GLN A 26 2.381 2.110 -3.514 1.00 0.00 C ATOM 404 O GLN A 26 2.318 1.116 -2.790 1.00 0.00 O ATOM 405 CB GLN A 26 0.486 3.402 -4.499 1.00 0.00 C ATOM 406 CG GLN A 26 -0.747 4.263 -4.220 1.00 0.00 C ATOM 407 CD GLN A 26 -1.728 4.236 -5.396 1.00 0.00 C ATOM 408 OE1 GLN A 26 -1.791 3.260 -6.141 1.00 0.00 O ATOM 409 NE2 GLN A 26 -2.500 5.306 -5.574 1.00 0.00 N ATOM 0 H GLN A 26 1.998 5.232 -3.801 1.00 0.00 H new ATOM 0 HA GLN A 26 0.841 3.118 -2.395 1.00 0.00 H new ATOM 0 HB2 GLN A 26 1.032 3.824 -5.343 1.00 0.00 H new ATOM 0 HB3 GLN A 26 0.164 2.404 -4.795 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -1.246 3.904 -3.320 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -0.438 5.290 -4.026 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -2.425 6.101 -4.939 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -3.167 5.331 -6.345 1.00 0.00 H new ATOM 418 N LEU A 27 3.246 2.216 -4.530 1.00 0.00 N ATOM 419 CA LEU A 27 4.164 1.146 -4.897 1.00 0.00 C ATOM 420 C LEU A 27 5.161 0.880 -3.769 1.00 0.00 C ATOM 421 O LEU A 27 5.476 -0.271 -3.477 1.00 0.00 O ATOM 422 CB LEU A 27 4.791 1.466 -6.269 1.00 0.00 C ATOM 423 CG LEU A 27 6.098 2.273 -6.291 1.00 0.00 C ATOM 424 CD1 LEU A 27 7.354 1.415 -6.062 1.00 0.00 C ATOM 425 CD2 LEU A 27 6.244 2.951 -7.658 1.00 0.00 C ATOM 0 H LEU A 27 3.324 3.047 -5.116 1.00 0.00 H new ATOM 0 HA LEU A 27 3.636 0.200 -5.020 1.00 0.00 H new ATOM 0 HB2 LEU A 27 4.972 0.522 -6.782 1.00 0.00 H new ATOM 0 HB3 LEU A 27 4.052 2.011 -6.856 1.00 0.00 H new ATOM 0 HG LEU A 27 6.030 2.991 -5.474 1.00 0.00 H new ATOM 0 HD11 LEU A 27 8.239 2.051 -6.091 1.00 0.00 H new ATOM 0 HD12 LEU A 27 7.289 0.927 -5.090 1.00 0.00 H new ATOM 0 HD13 LEU A 27 7.425 0.658 -6.843 1.00 0.00 H new ATOM 0 HD21 LEU A 27 7.170 3.526 -7.682 1.00 0.00 H new ATOM 0 HD22 LEU A 27 6.268 2.192 -8.440 1.00 0.00 H new ATOM 0 HD23 LEU A 27 5.398 3.618 -7.826 1.00 0.00 H new ATOM 437 N GLN A 28 5.618 1.950 -3.110 1.00 0.00 N ATOM 438 CA GLN A 28 6.505 1.901 -1.960 1.00 0.00 C ATOM 439 C GLN A 28 5.877 1.054 -0.852 1.00 0.00 C ATOM 440 O GLN A 28 6.520 0.135 -0.355 1.00 0.00 O ATOM 441 CB GLN A 28 6.823 3.328 -1.485 1.00 0.00 C ATOM 442 CG GLN A 28 7.929 3.356 -0.415 1.00 0.00 C ATOM 443 CD GLN A 28 7.474 3.984 0.901 1.00 0.00 C ATOM 444 OE1 GLN A 28 8.133 4.871 1.437 1.00 0.00 O ATOM 445 NE2 GLN A 28 6.349 3.514 1.438 1.00 0.00 N ATOM 0 H GLN A 28 5.368 2.902 -3.377 1.00 0.00 H new ATOM 0 HA GLN A 28 7.447 1.429 -2.240 1.00 0.00 H new ATOM 0 HB2 GLN A 28 7.131 3.932 -2.338 1.00 0.00 H new ATOM 0 HB3 GLN A 28 5.919 3.784 -1.082 1.00 0.00 H new ATOM 0 HG2 GLN A 28 8.269 2.338 -0.226 1.00 0.00 H new ATOM 0 HG3 GLN A 28 8.784 3.912 -0.799 1.00 0.00 H new ATOM 0 HE21 GLN A 28 5.827 2.776 0.965 1.00 0.00 H new ATOM 0 HE22 GLN A 28 6.009 3.892 2.323 1.00 0.00 H new ATOM 454 N MET A 29 4.625 1.347 -0.473 1.00 0.00 N ATOM 455 CA MET A 29 3.896 0.590 0.536 1.00 0.00 C ATOM 456 C MET A 29 3.750 -0.877 0.142 1.00 0.00 C ATOM 457 O MET A 29 4.012 -1.745 0.970 1.00 0.00 O ATOM 458 CB MET A 29 2.531 1.239 0.774 1.00 0.00 C ATOM 459 CG MET A 29 2.694 2.550 1.545 1.00 0.00 C ATOM 460 SD MET A 29 2.916 2.369 3.335 1.00 0.00 S ATOM 461 CE MET A 29 1.186 2.240 3.856 1.00 0.00 C ATOM 0 H MET A 29 4.092 2.123 -0.865 1.00 0.00 H new ATOM 0 HA MET A 29 4.466 0.611 1.465 1.00 0.00 H new ATOM 0 HB2 MET A 29 2.040 1.429 -0.180 1.00 0.00 H new ATOM 0 HB3 MET A 29 1.889 0.558 1.333 1.00 0.00 H new ATOM 0 HG2 MET A 29 3.552 3.086 1.141 1.00 0.00 H new ATOM 0 HG3 MET A 29 1.816 3.171 1.365 1.00 0.00 H new ATOM 0 HE1 MET A 29 1.142 2.034 4.926 1.00 0.00 H new ATOM 0 HE2 MET A 29 0.672 3.178 3.646 1.00 0.00 H new ATOM 0 HE3 MET A 29 0.701 1.430 3.311 1.00 0.00 H new ATOM 471 N LYS A 30 3.353 -1.168 -1.105 1.00 0.00 N ATOM 472 CA LYS A 30 3.246 -2.541 -1.588 1.00 0.00 C ATOM 473 C LYS A 30 4.560 -3.303 -1.397 1.00 0.00 C ATOM 474 O LYS A 30 4.551 -4.402 -0.845 1.00 0.00 O ATOM 475 CB LYS A 30 2.800 -2.572 -3.056 1.00 0.00 C ATOM 476 CG LYS A 30 1.290 -2.347 -3.188 1.00 0.00 C ATOM 477 CD LYS A 30 0.887 -2.320 -4.667 1.00 0.00 C ATOM 478 CE LYS A 30 -0.635 -2.414 -4.825 1.00 0.00 C ATOM 479 NZ LYS A 30 -1.038 -2.302 -6.237 1.00 0.00 N ATOM 0 H LYS A 30 3.101 -0.462 -1.797 1.00 0.00 H new ATOM 0 HA LYS A 30 2.484 -3.044 -0.992 1.00 0.00 H new ATOM 0 HB2 LYS A 30 3.334 -1.804 -3.616 1.00 0.00 H new ATOM 0 HB3 LYS A 30 3.066 -3.532 -3.498 1.00 0.00 H new ATOM 0 HG2 LYS A 30 0.750 -3.140 -2.671 1.00 0.00 H new ATOM 0 HG3 LYS A 30 1.012 -1.408 -2.710 1.00 0.00 H new ATOM 0 HD2 LYS A 30 1.248 -1.401 -5.129 1.00 0.00 H new ATOM 0 HD3 LYS A 30 1.362 -3.149 -5.192 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -0.986 -3.363 -4.419 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -1.112 -1.623 -4.245 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -2.073 -2.369 -6.309 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -0.724 -1.386 -6.616 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -0.602 -3.071 -6.784 1.00 0.00 H new ATOM 493 N LYS A 31 5.687 -2.723 -1.826 1.00 0.00 N ATOM 494 CA LYS A 31 6.992 -3.335 -1.629 1.00 0.00 C ATOM 495 C LYS A 31 7.307 -3.516 -0.142 1.00 0.00 C ATOM 496 O LYS A 31 7.765 -4.582 0.252 1.00 0.00 O ATOM 497 CB LYS A 31 8.098 -2.515 -2.305 1.00 0.00 C ATOM 498 CG LYS A 31 8.039 -2.573 -3.836 1.00 0.00 C ATOM 499 CD LYS A 31 9.431 -2.379 -4.454 1.00 0.00 C ATOM 500 CE LYS A 31 10.091 -1.061 -4.034 1.00 0.00 C ATOM 501 NZ LYS A 31 11.437 -0.929 -4.618 1.00 0.00 N ATOM 0 H LYS A 31 5.714 -1.827 -2.313 1.00 0.00 H new ATOM 0 HA LYS A 31 6.957 -4.320 -2.094 1.00 0.00 H new ATOM 0 HB2 LYS A 31 8.020 -1.476 -1.983 1.00 0.00 H new ATOM 0 HB3 LYS A 31 9.069 -2.880 -1.971 1.00 0.00 H new ATOM 0 HG2 LYS A 31 7.629 -3.533 -4.150 1.00 0.00 H new ATOM 0 HG3 LYS A 31 7.363 -1.802 -4.206 1.00 0.00 H new ATOM 0 HD2 LYS A 31 10.072 -3.210 -4.161 1.00 0.00 H new ATOM 0 HD3 LYS A 31 9.348 -2.408 -5.540 1.00 0.00 H new ATOM 0 HE2 LYS A 31 9.470 -0.223 -4.352 1.00 0.00 H new ATOM 0 HE3 LYS A 31 10.157 -1.015 -2.947 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 11.859 -0.028 -4.317 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 12.034 -1.717 -4.295 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 11.369 -0.949 -5.656 1.00 0.00 H new ATOM 515 N GLU A 32 7.096 -2.478 0.673 1.00 0.00 N ATOM 516 CA GLU A 32 7.491 -2.461 2.076 1.00 0.00 C ATOM 517 C GLU A 32 6.733 -3.513 2.883 1.00 0.00 C ATOM 518 O GLU A 32 7.351 -4.359 3.526 1.00 0.00 O ATOM 519 CB GLU A 32 7.281 -1.055 2.656 1.00 0.00 C ATOM 520 CG GLU A 32 8.476 -0.150 2.334 1.00 0.00 C ATOM 521 CD GLU A 32 8.317 1.253 2.915 1.00 0.00 C ATOM 522 OE1 GLU A 32 7.276 1.564 3.493 1.00 0.00 O ATOM 523 OE2 GLU A 32 9.383 2.085 2.743 1.00 0.00 O ATOM 0 H GLU A 32 6.640 -1.618 0.369 1.00 0.00 H new ATOM 0 HA GLU A 32 8.549 -2.713 2.142 1.00 0.00 H new ATOM 0 HB2 GLU A 32 6.369 -0.620 2.247 1.00 0.00 H new ATOM 0 HB3 GLU A 32 7.147 -1.118 3.736 1.00 0.00 H new ATOM 0 HG2 GLU A 32 9.387 -0.602 2.727 1.00 0.00 H new ATOM 0 HG3 GLU A 32 8.595 -0.081 1.253 1.00 0.00 H new ATOM 531 N LYS A 33 5.397 -3.475 2.826 1.00 0.00 N ATOM 532 CA LYS A 33 4.537 -4.485 3.432 1.00 0.00 C ATOM 533 C LYS A 33 4.860 -5.873 2.866 1.00 0.00 C ATOM 534 O LYS A 33 4.696 -6.871 3.563 1.00 0.00 O ATOM 535 CB LYS A 33 3.065 -4.107 3.226 1.00 0.00 C ATOM 536 CG LYS A 33 2.546 -3.121 4.285 1.00 0.00 C ATOM 537 CD LYS A 33 3.394 -1.850 4.443 1.00 0.00 C ATOM 538 CE LYS A 33 2.698 -0.787 5.302 1.00 0.00 C ATOM 539 NZ LYS A 33 2.305 -1.292 6.630 1.00 0.00 N ATOM 0 H LYS A 33 4.882 -2.733 2.352 1.00 0.00 H new ATOM 0 HA LYS A 33 4.723 -4.524 4.505 1.00 0.00 H new ATOM 0 HB2 LYS A 33 2.943 -3.666 2.236 1.00 0.00 H new ATOM 0 HB3 LYS A 33 2.456 -5.011 3.249 1.00 0.00 H new ATOM 0 HG2 LYS A 33 1.527 -2.833 4.026 1.00 0.00 H new ATOM 0 HG3 LYS A 33 2.498 -3.632 5.246 1.00 0.00 H new ATOM 0 HD2 LYS A 33 4.351 -2.109 4.895 1.00 0.00 H new ATOM 0 HD3 LYS A 33 3.608 -1.435 3.458 1.00 0.00 H new ATOM 0 HE2 LYS A 33 3.364 0.067 5.426 1.00 0.00 H new ATOM 0 HE3 LYS A 33 1.812 -0.427 4.779 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 1.948 -0.505 7.209 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 1.559 -2.008 6.522 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 3.130 -1.719 7.097 1.00 0.00 H new ATOM 553 N GLY A 34 5.332 -5.923 1.614 1.00 0.00 N ATOM 554 CA GLY A 34 5.902 -7.102 0.988 1.00 0.00 C ATOM 555 C GLY A 34 7.132 -7.573 1.769 1.00 0.00 C ATOM 556 O GLY A 34 7.016 -8.435 2.638 1.00 0.00 O ATOM 0 H GLY A 34 5.323 -5.112 0.996 1.00 0.00 H new ATOM 0 HA2 GLY A 34 5.159 -7.898 0.951 1.00 0.00 H new ATOM 0 HA3 GLY A 34 6.180 -6.877 -0.042 1.00 0.00 H new ATOM 560 N LEU A 35 8.318 -7.060 1.410 1.00 0.00 N ATOM 561 CA LEU A 35 9.593 -7.502 1.961 1.00 0.00 C ATOM 562 C LEU A 35 10.703 -6.448 1.804 1.00 0.00 C ATOM 563 O LEU A 35 11.875 -6.813 1.722 1.00 0.00 O ATOM 564 CB LEU A 35 9.995 -8.846 1.324 1.00 0.00 C ATOM 565 CG LEU A 35 10.239 -8.769 -0.199 1.00 0.00 C ATOM 566 CD1 LEU A 35 11.292 -9.810 -0.598 1.00 0.00 C ATOM 567 CD2 LEU A 35 8.967 -9.026 -1.017 1.00 0.00 C ATOM 0 H LEU A 35 8.412 -6.316 0.718 1.00 0.00 H new ATOM 0 HA LEU A 35 9.464 -7.641 3.034 1.00 0.00 H new ATOM 0 HB2 LEU A 35 10.901 -9.210 1.809 1.00 0.00 H new ATOM 0 HB3 LEU A 35 9.212 -9.578 1.520 1.00 0.00 H new ATOM 0 HG LEU A 35 10.579 -7.756 -0.417 1.00 0.00 H new ATOM 0 HD11 LEU A 35 11.466 -9.758 -1.673 1.00 0.00 H new ATOM 0 HD12 LEU A 35 12.223 -9.607 -0.069 1.00 0.00 H new ATOM 0 HD13 LEU A 35 10.936 -10.806 -0.336 1.00 0.00 H new ATOM 0 HD21 LEU A 35 9.198 -8.959 -2.080 1.00 0.00 H new ATOM 0 HD22 LEU A 35 8.584 -10.021 -0.791 1.00 0.00 H new ATOM 0 HD23 LEU A 35 8.214 -8.281 -0.762 1.00 0.00 H new ATOM 579 N PHE A 36 10.351 -5.156 1.761 1.00 0.00 N ATOM 580 CA PHE A 36 11.305 -4.053 1.638 1.00 0.00 C ATOM 581 C PHE A 36 11.227 -3.150 2.876 1.00 0.00 C ATOM 582 O PHE A 36 10.406 -3.447 3.772 1.00 0.00 O ATOM 583 CB PHE A 36 11.004 -3.257 0.360 1.00 0.00 C ATOM 584 CG PHE A 36 11.541 -3.883 -0.914 1.00 0.00 C ATOM 585 CD1 PHE A 36 10.865 -4.970 -1.501 1.00 0.00 C ATOM 586 CD2 PHE A 36 12.708 -3.379 -1.519 1.00 0.00 C ATOM 587 CE1 PHE A 36 11.345 -5.541 -2.692 1.00 0.00 C ATOM 588 CE2 PHE A 36 13.185 -3.947 -2.713 1.00 0.00 C ATOM 589 CZ PHE A 36 12.503 -5.026 -3.301 1.00 0.00 C ATOM 590 OXT PHE A 36 11.993 -2.162 2.903 1.00 0.00 O ATOM 0 H PHE A 36 9.380 -4.846 1.812 1.00 0.00 H new ATOM 0 HA PHE A 36 12.318 -4.451 1.572 1.00 0.00 H new ATOM 0 HB2 PHE A 36 9.924 -3.141 0.265 1.00 0.00 H new ATOM 0 HB3 PHE A 36 11.424 -2.257 0.463 1.00 0.00 H new ATOM 0 HD1 PHE A 36 9.975 -5.366 -1.035 1.00 0.00 H new ATOM 0 HD2 PHE A 36 13.238 -2.555 -1.065 1.00 0.00 H new ATOM 0 HE1 PHE A 36 10.825 -6.375 -3.139 1.00 0.00 H new ATOM 0 HE2 PHE A 36 14.076 -3.554 -3.179 1.00 0.00 H new ATOM 0 HZ PHE A 36 12.868 -5.459 -4.220 1.00 0.00 H new TER 600 PHE A 36