USER MOD reduce.3.24.130724 H: found=0, std=0, add=299, rem=0, adj=6 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 Set 1.1: A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 33 LYS NZ :NH3+ -145:sc= 0.125 (180deg=-0.102) USER MOD Set 2.1: A 25 LYS NZ :NH3+ -171:sc= 0.121 (180deg=0) USER MOD Set 2.2: A 28 GLN : amide:sc= -0.991 K(o=-0.87,f=-0.18) USER MOD Single : A 1 TYR OH : rot 14:sc= 0.792 USER MOD Single : A 3 SER OG : rot -98:sc= 0.966 USER MOD Single : A 5 GLN : amide:sc= -0.418 X(o=-0.42,f=-0.42) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0.491 USER MOD Single : A 17 GLN : amide:sc= -0.28 X(o=-0.28,f=0) USER MOD Single : A 26 GLN : amide:sc= 0.858 K(o=0.86,f=-0.83) 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 ----------------------------------------------------------------- HETATM 1 C ACE A 0 -2.201 -9.052 -3.996 1.00 0.00 C HETATM 2 O ACE A 0 -3.194 -9.751 -4.191 1.00 0.00 O HETATM 3 CH3 ACE A 0 -2.157 -7.616 -4.505 1.00 0.00 C HETATM 0 H1 ACE A 0 -2.024 -6.936 -3.664 1.00 0.00 H new HETATM 0 H2 ACE A 0 -1.325 -7.501 -5.199 1.00 0.00 H new HETATM 0 H3 ACE A 0 -3.091 -7.383 -5.017 1.00 0.00 H new ATOM 7 N TYR A 1 -1.129 -9.478 -3.317 1.00 0.00 N ATOM 8 CA TYR A 1 -0.971 -10.820 -2.759 1.00 0.00 C ATOM 9 C TYR A 1 -1.664 -10.952 -1.391 1.00 0.00 C ATOM 10 O TYR A 1 -1.179 -11.655 -0.508 1.00 0.00 O ATOM 11 CB TYR A 1 0.527 -11.176 -2.716 1.00 0.00 C ATOM 12 CG TYR A 1 1.424 -10.180 -1.995 1.00 0.00 C ATOM 13 CD1 TYR A 1 1.955 -9.077 -2.692 1.00 0.00 C ATOM 14 CD2 TYR A 1 1.740 -10.357 -0.634 1.00 0.00 C ATOM 15 CE1 TYR A 1 2.747 -8.128 -2.023 1.00 0.00 C ATOM 16 CE2 TYR A 1 2.543 -9.414 0.033 1.00 0.00 C ATOM 17 CZ TYR A 1 3.041 -8.298 -0.660 1.00 0.00 C ATOM 18 OH TYR A 1 3.810 -7.381 -0.007 1.00 0.00 O ATOM 0 H TYR A 1 -0.325 -8.877 -3.137 1.00 0.00 H new ATOM 0 HA TYR A 1 -1.470 -11.544 -3.403 1.00 0.00 H new ATOM 0 HB2 TYR A 1 0.636 -12.148 -2.236 1.00 0.00 H new ATOM 0 HB3 TYR A 1 0.885 -11.284 -3.740 1.00 0.00 H new ATOM 0 HD1 TYR A 1 1.752 -8.960 -3.746 1.00 0.00 H new ATOM 0 HD2 TYR A 1 1.365 -11.218 -0.101 1.00 0.00 H new ATOM 0 HE1 TYR A 1 3.129 -7.270 -2.556 1.00 0.00 H new ATOM 0 HE2 TYR A 1 2.777 -9.548 1.079 1.00 0.00 H new ATOM 0 HH TYR A 1 3.885 -6.570 -0.552 1.00 0.00 H new ATOM 28 N LEU A 2 -2.811 -10.282 -1.232 1.00 0.00 N ATOM 29 CA LEU A 2 -3.623 -10.197 -0.032 1.00 0.00 C ATOM 30 C LEU A 2 -4.871 -9.395 -0.403 1.00 0.00 C ATOM 31 O LEU A 2 -4.748 -8.370 -1.074 1.00 0.00 O ATOM 32 CB LEU A 2 -2.869 -9.605 1.175 1.00 0.00 C ATOM 33 CG LEU A 2 -2.360 -8.151 1.086 1.00 0.00 C ATOM 34 CD1 LEU A 2 -1.835 -7.768 2.476 1.00 0.00 C ATOM 35 CD2 LEU A 2 -1.239 -7.947 0.063 1.00 0.00 C ATOM 0 H LEU A 2 -3.218 -9.749 -2.000 1.00 0.00 H new ATOM 0 HA LEU A 2 -3.897 -11.197 0.305 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -3.526 -9.673 2.042 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -2.010 -10.245 1.375 1.00 0.00 H new ATOM 0 HG LEU A 2 -3.191 -7.527 0.756 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -1.465 -6.743 2.455 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -2.642 -7.848 3.204 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -1.025 -8.441 2.757 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -0.936 -6.900 0.060 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -0.386 -8.571 0.329 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -1.596 -8.224 -0.929 1.00 0.00 H new ATOM 47 N SER A 3 -6.063 -9.908 -0.058 1.00 0.00 N ATOM 48 CA SER A 3 -7.346 -9.302 -0.415 1.00 0.00 C ATOM 49 C SER A 3 -7.352 -7.809 -0.113 1.00 0.00 C ATOM 50 O SER A 3 -6.673 -7.363 0.805 1.00 0.00 O ATOM 51 CB SER A 3 -8.521 -10.009 0.276 1.00 0.00 C ATOM 52 OG SER A 3 -8.626 -9.646 1.637 1.00 0.00 O ATOM 0 H SER A 3 -6.159 -10.767 0.484 1.00 0.00 H new ATOM 0 HA SER A 3 -7.476 -9.429 -1.490 1.00 0.00 H new ATOM 0 HB2 SER A 3 -9.449 -9.760 -0.239 1.00 0.00 H new ATOM 0 HB3 SER A 3 -8.393 -11.089 0.197 1.00 0.00 H new ATOM 0 HG SER A 3 -8.206 -10.335 2.193 1.00 0.00 H new ATOM 58 N GLU A 4 -8.107 -7.036 -0.895 1.00 0.00 N ATOM 59 CA GLU A 4 -8.131 -5.586 -0.785 1.00 0.00 C ATOM 60 C GLU A 4 -8.520 -5.121 0.624 1.00 0.00 C ATOM 61 O GLU A 4 -8.207 -3.993 0.994 1.00 0.00 O ATOM 62 CB GLU A 4 -9.074 -4.999 -1.841 1.00 0.00 C ATOM 63 CG GLU A 4 -8.697 -5.389 -3.280 1.00 0.00 C ATOM 64 CD GLU A 4 -7.368 -4.778 -3.724 1.00 0.00 C ATOM 65 OE1 GLU A 4 -7.376 -3.713 -4.338 1.00 0.00 O ATOM 66 OE2 GLU A 4 -6.242 -5.484 -3.412 1.00 0.00 O ATOM 0 H GLU A 4 -8.719 -7.404 -1.623 1.00 0.00 H new ATOM 0 HA GLU A 4 -7.121 -5.218 -0.967 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -10.091 -5.334 -1.636 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -9.073 -3.912 -1.755 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -8.637 -6.475 -3.355 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -9.486 -5.066 -3.959 1.00 0.00 H new ATOM 74 N GLN A 5 -9.227 -5.956 1.393 1.00 0.00 N ATOM 75 CA GLN A 5 -9.536 -5.687 2.788 1.00 0.00 C ATOM 76 C GLN A 5 -8.412 -6.114 3.745 1.00 0.00 C ATOM 77 O GLN A 5 -8.042 -5.347 4.633 1.00 0.00 O ATOM 78 CB GLN A 5 -10.875 -6.344 3.093 1.00 0.00 C ATOM 79 CG GLN A 5 -11.999 -5.544 2.415 1.00 0.00 C ATOM 80 CD GLN A 5 -12.004 -4.037 2.688 1.00 0.00 C ATOM 81 OE1 GLN A 5 -12.408 -3.597 3.761 1.00 0.00 O ATOM 82 NE2 GLN A 5 -11.549 -3.245 1.709 1.00 0.00 N ATOM 0 H GLN A 5 -9.601 -6.843 1.055 1.00 0.00 H new ATOM 0 HA GLN A 5 -9.613 -4.612 2.952 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -10.878 -7.373 2.734 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -11.038 -6.381 4.170 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -11.930 -5.699 1.338 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -12.956 -5.955 2.736 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -11.223 -3.653 0.833 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -11.529 -2.234 1.839 1.00 0.00 H new ATOM 91 N ASP A 6 -7.863 -7.328 3.586 1.00 0.00 N ATOM 92 CA ASP A 6 -6.706 -7.798 4.363 1.00 0.00 C ATOM 93 C ASP A 6 -5.542 -6.811 4.223 1.00 0.00 C ATOM 94 O ASP A 6 -4.818 -6.536 5.176 1.00 0.00 O ATOM 95 CB ASP A 6 -6.238 -9.170 3.852 1.00 0.00 C ATOM 96 CG ASP A 6 -6.938 -10.328 4.555 1.00 0.00 C ATOM 97 OD1 ASP A 6 -7.682 -11.058 3.905 1.00 0.00 O ATOM 98 OD2 ASP A 6 -6.669 -10.478 5.885 1.00 0.00 O ATOM 0 H ASP A 6 -8.210 -8.012 2.914 1.00 0.00 H new ATOM 0 HA ASP A 6 -7.010 -7.876 5.407 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -6.422 -9.236 2.780 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -5.161 -9.259 3.997 1.00 0.00 H new ATOM 104 N PHE A 7 -5.398 -6.272 3.012 1.00 0.00 N ATOM 105 CA PHE A 7 -4.534 -5.176 2.632 1.00 0.00 C ATOM 106 C PHE A 7 -4.764 -4.044 3.603 1.00 0.00 C ATOM 107 O PHE A 7 -3.832 -3.687 4.300 1.00 0.00 O ATOM 108 CB PHE A 7 -4.877 -4.799 1.187 1.00 0.00 C ATOM 109 CG PHE A 7 -4.232 -3.576 0.567 1.00 0.00 C ATOM 110 CD1 PHE A 7 -4.704 -2.277 0.849 1.00 0.00 C ATOM 111 CD2 PHE A 7 -3.224 -3.756 -0.394 1.00 0.00 C ATOM 112 CE1 PHE A 7 -4.256 -1.189 0.083 1.00 0.00 C ATOM 113 CE2 PHE A 7 -2.809 -2.677 -1.188 1.00 0.00 C ATOM 114 CZ PHE A 7 -3.347 -1.401 -0.966 1.00 0.00 C ATOM 0 H PHE A 7 -5.928 -6.625 2.215 1.00 0.00 H new ATOM 0 HA PHE A 7 -3.476 -5.435 2.672 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -4.630 -5.654 0.558 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -5.957 -4.664 1.131 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -5.408 -2.120 1.652 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -2.768 -4.727 -0.522 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -4.610 -0.192 0.300 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -2.077 -2.828 -1.968 1.00 0.00 H new ATOM 0 HZ PHE A 7 -3.061 -0.578 -1.604 1.00 0.00 H new ATOM 124 N VAL A 8 -5.986 -3.519 3.710 1.00 0.00 N ATOM 125 CA VAL A 8 -6.264 -2.390 4.585 1.00 0.00 C ATOM 126 C VAL A 8 -5.908 -2.723 6.034 1.00 0.00 C ATOM 127 O VAL A 8 -5.468 -1.836 6.764 1.00 0.00 O ATOM 128 CB VAL A 8 -7.728 -1.961 4.425 1.00 0.00 C ATOM 129 CG1 VAL A 8 -8.239 -1.097 5.586 1.00 0.00 C ATOM 130 CG2 VAL A 8 -7.859 -1.250 3.082 1.00 0.00 C ATOM 0 H VAL A 8 -6.798 -3.863 3.198 1.00 0.00 H new ATOM 0 HA VAL A 8 -5.637 -1.546 4.299 1.00 0.00 H new ATOM 0 HB VAL A 8 -8.362 -2.848 4.448 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -9.281 -0.829 5.409 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -8.162 -1.657 6.518 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -7.638 -0.190 5.657 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -8.891 -0.932 2.938 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -7.205 -0.378 3.067 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -7.574 -1.931 2.280 1.00 0.00 H new ATOM 140 N SER A 9 -6.063 -3.988 6.445 1.00 0.00 N ATOM 141 CA SER A 9 -5.717 -4.389 7.803 1.00 0.00 C ATOM 142 C SER A 9 -4.206 -4.251 8.045 1.00 0.00 C ATOM 143 O SER A 9 -3.794 -3.725 9.077 1.00 0.00 O ATOM 144 CB SER A 9 -6.215 -5.811 8.085 1.00 0.00 C ATOM 145 OG SER A 9 -6.106 -6.100 9.463 1.00 0.00 O ATOM 0 H SER A 9 -6.423 -4.741 5.858 1.00 0.00 H new ATOM 0 HA SER A 9 -6.217 -3.721 8.504 1.00 0.00 H new ATOM 0 HB2 SER A 9 -7.252 -5.911 7.766 1.00 0.00 H new ATOM 0 HB3 SER A 9 -5.633 -6.529 7.508 1.00 0.00 H new ATOM 0 HG SER A 9 -6.428 -7.010 9.633 1.00 0.00 H new ATOM 151 N VAL A 10 -3.387 -4.719 7.094 1.00 0.00 N ATOM 152 CA VAL A 10 -1.929 -4.726 7.191 1.00 0.00 C ATOM 153 C VAL A 10 -1.330 -3.350 6.857 1.00 0.00 C ATOM 154 O VAL A 10 -0.300 -2.972 7.411 1.00 0.00 O ATOM 155 CB VAL A 10 -1.380 -5.833 6.270 1.00 0.00 C ATOM 156 CG1 VAL A 10 0.154 -5.850 6.234 1.00 0.00 C ATOM 157 CG2 VAL A 10 -1.852 -7.216 6.741 1.00 0.00 C ATOM 0 H VAL A 10 -3.732 -5.111 6.218 1.00 0.00 H new ATOM 0 HA VAL A 10 -1.635 -4.938 8.219 1.00 0.00 H new ATOM 0 HB VAL A 10 -1.761 -5.614 5.272 1.00 0.00 H new ATOM 0 HG11 VAL A 10 0.494 -6.647 5.572 1.00 0.00 H new ATOM 0 HG12 VAL A 10 0.520 -4.892 5.866 1.00 0.00 H new ATOM 0 HG13 VAL A 10 0.540 -6.024 7.239 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -1.453 -7.982 6.077 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -1.498 -7.395 7.756 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -2.941 -7.254 6.725 1.00 0.00 H new ATOM 167 N PHE A 11 -1.960 -2.610 5.937 1.00 0.00 N ATOM 168 CA PHE A 11 -1.512 -1.329 5.419 1.00 0.00 C ATOM 169 C PHE A 11 -1.875 -0.243 6.425 1.00 0.00 C ATOM 170 O PHE A 11 -1.128 0.720 6.588 1.00 0.00 O ATOM 171 CB PHE A 11 -2.144 -1.087 4.032 1.00 0.00 C ATOM 172 CG PHE A 11 -1.423 -1.781 2.880 1.00 0.00 C ATOM 173 CD1 PHE A 11 -1.153 -3.165 2.927 1.00 0.00 C ATOM 174 CD2 PHE A 11 -1.015 -1.044 1.749 1.00 0.00 C ATOM 175 CE1 PHE A 11 -0.520 -3.808 1.854 1.00 0.00 C ATOM 176 CE2 PHE A 11 -0.369 -1.691 0.677 1.00 0.00 C ATOM 177 CZ PHE A 11 -0.158 -3.080 0.715 1.00 0.00 C ATOM 0 H PHE A 11 -2.840 -2.911 5.518 1.00 0.00 H new ATOM 0 HA PHE A 11 -0.430 -1.315 5.286 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -3.179 -1.427 4.054 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -2.165 -0.015 3.838 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -1.437 -3.735 3.799 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -1.198 0.019 1.704 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -0.312 -4.866 1.906 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -0.035 -1.118 -0.176 1.00 0.00 H new ATOM 0 HZ PHE A 11 0.282 -3.584 -0.133 1.00 0.00 H new ATOM 187 N GLY A 12 -3.022 -0.407 7.091 1.00 0.00 N ATOM 188 CA GLY A 12 -3.493 0.502 8.114 1.00 0.00 C ATOM 189 C GLY A 12 -4.168 1.710 7.476 1.00 0.00 C ATOM 190 O GLY A 12 -4.340 2.724 8.150 1.00 0.00 O ATOM 0 H GLY A 12 -3.652 -1.191 6.924 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -4.195 -0.011 8.771 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -2.657 0.828 8.733 1.00 0.00 H new ATOM 194 N ILE A 13 -4.523 1.624 6.183 1.00 0.00 N ATOM 195 CA ILE A 13 -5.098 2.738 5.449 1.00 0.00 C ATOM 196 C ILE A 13 -6.004 2.143 4.392 1.00 0.00 C ATOM 197 O ILE A 13 -5.682 1.091 3.849 1.00 0.00 O ATOM 198 CB ILE A 13 -4.031 3.641 4.799 1.00 0.00 C ATOM 199 CG1 ILE A 13 -3.057 2.894 3.871 1.00 0.00 C ATOM 200 CG2 ILE A 13 -3.264 4.441 5.861 1.00 0.00 C ATOM 201 CD1 ILE A 13 -2.217 3.856 3.028 1.00 0.00 C ATOM 0 H ILE A 13 -4.415 0.776 5.627 1.00 0.00 H new ATOM 0 HA ILE A 13 -5.646 3.381 6.137 1.00 0.00 H new ATOM 0 HB ILE A 13 -4.583 4.330 4.160 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -2.397 2.265 4.469 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -3.619 2.232 3.213 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -2.518 5.069 5.375 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -3.960 5.069 6.417 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -2.768 3.754 6.547 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -1.544 3.286 2.388 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -2.875 4.467 2.410 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -1.634 4.501 3.685 1.00 0.00 H new ATOM 213 N THR A 14 -7.125 2.811 4.115 1.00 0.00 N ATOM 214 CA THR A 14 -8.120 2.324 3.175 1.00 0.00 C ATOM 215 C THR A 14 -7.625 2.293 1.743 1.00 0.00 C ATOM 216 O THR A 14 -6.686 2.984 1.363 1.00 0.00 O ATOM 217 CB THR A 14 -9.468 3.073 3.322 1.00 0.00 C ATOM 218 OG1 THR A 14 -9.969 3.544 2.095 1.00 0.00 O ATOM 219 CG2 THR A 14 -9.415 4.330 4.195 1.00 0.00 C ATOM 0 H THR A 14 -7.363 3.707 4.541 1.00 0.00 H new ATOM 0 HA THR A 14 -8.304 1.283 3.440 1.00 0.00 H new ATOM 0 HB THR A 14 -10.095 2.305 3.776 1.00 0.00 H new ATOM 0 HG1 THR A 14 -10.820 4.006 2.245 1.00 0.00 H new ATOM 0 HG21 THR A 14 -10.405 4.785 4.238 1.00 0.00 H new ATOM 0 HG22 THR A 14 -9.095 4.061 5.202 1.00 0.00 H new ATOM 0 HG23 THR A 14 -8.707 5.040 3.767 1.00 0.00 H new ATOM 227 N ARG A 15 -8.315 1.455 0.968 1.00 0.00 N ATOM 228 CA ARG A 15 -8.228 1.347 -0.467 1.00 0.00 C ATOM 229 C ARG A 15 -8.420 2.720 -1.113 1.00 0.00 C ATOM 230 O ARG A 15 -7.729 3.065 -2.070 1.00 0.00 O ATOM 231 CB ARG A 15 -9.340 0.380 -0.897 1.00 0.00 C ATOM 232 CG ARG A 15 -8.898 -0.444 -2.088 1.00 0.00 C ATOM 233 CD ARG A 15 -10.085 -1.230 -2.646 1.00 0.00 C ATOM 234 NE ARG A 15 -9.651 -2.013 -3.804 1.00 0.00 N ATOM 235 CZ ARG A 15 -10.406 -2.393 -4.847 1.00 0.00 C ATOM 236 NH1 ARG A 15 -11.719 -2.121 -4.892 1.00 0.00 N ATOM 237 NH2 ARG A 15 -9.830 -3.060 -5.855 1.00 0.00 N ATOM 0 H ARG A 15 -8.988 0.798 1.362 1.00 0.00 H new ATOM 0 HA ARG A 15 -7.251 0.979 -0.781 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -9.598 -0.279 -0.068 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -10.240 0.941 -1.150 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -8.487 0.207 -2.859 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -8.103 -1.129 -1.793 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -10.491 -1.890 -1.879 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -10.884 -0.547 -2.934 1.00 0.00 H new ATOM 0 HE ARG A 15 -8.672 -2.300 -3.820 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -12.162 -1.616 -4.124 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -12.274 -2.419 -5.694 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -8.833 -3.272 -5.822 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -10.388 -3.356 -6.655 1.00 0.00 H new ATOM 251 N GLY A 16 -9.356 3.498 -0.559 1.00 0.00 N ATOM 252 CA GLY A 16 -9.653 4.851 -0.994 1.00 0.00 C ATOM 253 C GLY A 16 -8.456 5.774 -0.772 1.00 0.00 C ATOM 254 O GLY A 16 -7.991 6.414 -1.714 1.00 0.00 O ATOM 0 H GLY A 16 -9.936 3.190 0.221 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -9.922 4.846 -2.050 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -10.516 5.231 -0.447 1.00 0.00 H new ATOM 258 N GLN A 17 -7.952 5.842 0.469 1.00 0.00 N ATOM 259 CA GLN A 17 -6.835 6.718 0.803 1.00 0.00 C ATOM 260 C GLN A 17 -5.561 6.286 0.074 1.00 0.00 C ATOM 261 O GLN A 17 -4.777 7.130 -0.352 1.00 0.00 O ATOM 262 CB GLN A 17 -6.637 6.764 2.323 1.00 0.00 C ATOM 263 CG GLN A 17 -5.655 7.874 2.714 1.00 0.00 C ATOM 264 CD GLN A 17 -5.618 8.049 4.227 1.00 0.00 C ATOM 265 OE1 GLN A 17 -6.134 9.028 4.760 1.00 0.00 O ATOM 266 NE2 GLN A 17 -5.017 7.086 4.923 1.00 0.00 N ATOM 0 H GLN A 17 -8.306 5.297 1.255 1.00 0.00 H new ATOM 0 HA GLN A 17 -7.067 7.728 0.465 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -7.596 6.932 2.814 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -6.263 5.802 2.674 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -4.658 7.631 2.346 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -5.950 8.811 2.241 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -4.601 6.290 4.439 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -4.972 7.144 5.940 1.00 0.00 H new ATOM 275 N PHE A 18 -5.367 4.975 -0.101 1.00 0.00 N ATOM 276 CA PHE A 18 -4.260 4.420 -0.857 1.00 0.00 C ATOM 277 C PHE A 18 -4.320 4.905 -2.303 1.00 0.00 C ATOM 278 O PHE A 18 -3.318 5.378 -2.830 1.00 0.00 O ATOM 279 CB PHE A 18 -4.315 2.891 -0.775 1.00 0.00 C ATOM 280 CG PHE A 18 -3.221 2.200 -1.557 1.00 0.00 C ATOM 281 CD1 PHE A 18 -3.426 1.855 -2.907 1.00 0.00 C ATOM 282 CD2 PHE A 18 -1.995 1.904 -0.936 1.00 0.00 C ATOM 283 CE1 PHE A 18 -2.406 1.215 -3.633 1.00 0.00 C ATOM 284 CE2 PHE A 18 -0.987 1.244 -1.655 1.00 0.00 C ATOM 285 CZ PHE A 18 -1.190 0.902 -3.002 1.00 0.00 C ATOM 0 H PHE A 18 -5.989 4.266 0.288 1.00 0.00 H new ATOM 0 HA PHE A 18 -3.313 4.756 -0.436 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -4.248 2.590 0.270 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -5.283 2.551 -1.143 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -4.367 2.082 -3.385 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -1.829 2.184 0.094 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -2.557 0.965 -4.673 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -0.053 0.998 -1.172 1.00 0.00 H new ATOM 0 HZ PHE A 18 -0.410 0.398 -3.554 1.00 0.00 H new ATOM 295 N ALA A 19 -5.493 4.813 -2.941 1.00 0.00 N ATOM 296 CA ALA A 19 -5.673 5.281 -4.310 1.00 0.00 C ATOM 297 C ALA A 19 -5.499 6.802 -4.433 1.00 0.00 C ATOM 298 O ALA A 19 -5.219 7.287 -5.527 1.00 0.00 O ATOM 299 CB ALA A 19 -7.054 4.854 -4.811 1.00 0.00 C ATOM 0 H ALA A 19 -6.334 4.415 -2.523 1.00 0.00 H new ATOM 0 HA ALA A 19 -4.898 4.827 -4.928 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -7.193 5.202 -5.835 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -7.131 3.767 -4.783 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -7.823 5.288 -4.172 1.00 0.00 H new ATOM 305 N ALA A 20 -5.607 7.545 -3.321 1.00 0.00 N ATOM 306 CA ALA A 20 -5.364 8.981 -3.278 1.00 0.00 C ATOM 307 C ALA A 20 -3.872 9.286 -3.104 1.00 0.00 C ATOM 308 O ALA A 20 -3.387 10.272 -3.657 1.00 0.00 O ATOM 309 CB ALA A 20 -6.195 9.620 -2.162 1.00 0.00 C ATOM 0 H ALA A 20 -5.870 7.152 -2.417 1.00 0.00 H new ATOM 0 HA ALA A 20 -5.673 9.413 -4.230 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -6.007 10.693 -2.137 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -7.254 9.441 -2.349 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -5.917 9.181 -1.204 1.00 0.00 H new ATOM 315 N LEU A 21 -3.145 8.454 -2.343 1.00 0.00 N ATOM 316 CA LEU A 21 -1.713 8.619 -2.108 1.00 0.00 C ATOM 317 C LEU A 21 -0.944 8.561 -3.436 1.00 0.00 C ATOM 318 O LEU A 21 -1.415 7.920 -4.374 1.00 0.00 O ATOM 319 CB LEU A 21 -1.211 7.515 -1.159 1.00 0.00 C ATOM 320 CG LEU A 21 -1.454 7.824 0.326 1.00 0.00 C ATOM 321 CD1 LEU A 21 -1.122 6.589 1.172 1.00 0.00 C ATOM 322 CD2 LEU A 21 -0.583 8.989 0.810 1.00 0.00 C ATOM 0 H LEU A 21 -3.544 7.642 -1.872 1.00 0.00 H new ATOM 0 HA LEU A 21 -1.541 9.592 -1.649 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -1.706 6.577 -1.412 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -0.143 7.366 -1.321 1.00 0.00 H new ATOM 0 HG LEU A 21 -2.503 8.098 0.436 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -1.295 6.812 2.225 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -1.758 5.758 0.867 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -0.076 6.318 1.026 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -0.782 9.179 1.865 1.00 0.00 H new ATOM 0 HD22 LEU A 21 0.469 8.736 0.679 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -0.816 9.882 0.231 1.00 0.00 H new ATOM 334 N PRO A 22 0.234 9.208 -3.541 1.00 0.00 N ATOM 335 CA PRO A 22 1.060 9.173 -4.741 1.00 0.00 C ATOM 336 C PRO A 22 1.348 7.748 -5.214 1.00 0.00 C ATOM 337 O PRO A 22 1.548 6.857 -4.390 1.00 0.00 O ATOM 338 CB PRO A 22 2.372 9.861 -4.363 1.00 0.00 C ATOM 339 CG PRO A 22 1.971 10.814 -3.244 1.00 0.00 C ATOM 340 CD PRO A 22 0.852 10.054 -2.529 1.00 0.00 C ATOM 0 HA PRO A 22 0.542 9.667 -5.563 1.00 0.00 H new ATOM 0 HB2 PRO A 22 3.119 9.142 -4.028 1.00 0.00 H new ATOM 0 HB3 PRO A 22 2.802 10.396 -5.210 1.00 0.00 H new ATOM 0 HG2 PRO A 22 2.806 11.026 -2.576 1.00 0.00 H new ATOM 0 HG3 PRO A 22 1.624 11.771 -3.634 1.00 0.00 H new ATOM 0 HD2 PRO A 22 1.248 9.456 -1.709 1.00 0.00 H new ATOM 0 HD3 PRO A 22 0.125 10.743 -2.099 1.00 0.00 H new ATOM 348 N GLY A 23 1.412 7.551 -6.535 1.00 0.00 N ATOM 349 CA GLY A 23 1.718 6.268 -7.155 1.00 0.00 C ATOM 350 C GLY A 23 3.010 5.649 -6.618 1.00 0.00 C ATOM 351 O GLY A 23 3.113 4.428 -6.520 1.00 0.00 O ATOM 0 H GLY A 23 1.249 8.296 -7.212 1.00 0.00 H new ATOM 0 HA2 GLY A 23 0.891 5.579 -6.984 1.00 0.00 H new ATOM 0 HA3 GLY A 23 1.804 6.401 -8.233 1.00 0.00 H new ATOM 355 N TRP A 24 3.992 6.482 -6.251 1.00 0.00 N ATOM 356 CA TRP A 24 5.213 5.995 -5.638 1.00 0.00 C ATOM 357 C TRP A 24 4.936 5.443 -4.248 1.00 0.00 C ATOM 358 O TRP A 24 5.383 4.347 -3.938 1.00 0.00 O ATOM 359 CB TRP A 24 6.308 7.075 -5.636 1.00 0.00 C ATOM 360 CG TRP A 24 6.267 8.044 -4.494 1.00 0.00 C ATOM 361 CD1 TRP A 24 5.753 9.294 -4.505 1.00 0.00 C ATOM 362 CD2 TRP A 24 6.732 7.818 -3.132 1.00 0.00 C ATOM 363 NE1 TRP A 24 5.815 9.835 -3.236 1.00 0.00 N ATOM 364 CE2 TRP A 24 6.397 8.955 -2.345 1.00 0.00 C ATOM 365 CE3 TRP A 24 7.317 6.719 -2.466 1.00 0.00 C ATOM 366 CZ2 TRP A 24 6.641 9.006 -0.965 1.00 0.00 C ATOM 367 CZ3 TRP A 24 7.635 6.790 -1.098 1.00 0.00 C ATOM 368 CH2 TRP A 24 7.296 7.928 -0.345 1.00 0.00 C ATOM 0 H TRP A 24 3.956 7.494 -6.372 1.00 0.00 H new ATOM 0 HA TRP A 24 5.594 5.170 -6.240 1.00 0.00 H new ATOM 0 HB2 TRP A 24 7.279 6.581 -5.633 1.00 0.00 H new ATOM 0 HB3 TRP A 24 6.239 7.637 -6.567 1.00 0.00 H new ATOM 0 HD1 TRP A 24 5.354 9.794 -5.375 1.00 0.00 H new ATOM 0 HE1 TRP A 24 5.475 10.764 -2.989 1.00 0.00 H new ATOM 0 HE3 TRP A 24 7.523 5.812 -3.015 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 6.330 9.863 -0.386 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 8.143 5.964 -0.622 1.00 0.00 H new ATOM 0 HH2 TRP A 24 7.538 7.974 0.707 1.00 0.00 H new ATOM 379 N LYS A 25 4.243 6.196 -3.390 1.00 0.00 N ATOM 380 CA LYS A 25 3.984 5.745 -2.034 1.00 0.00 C ATOM 381 C LYS A 25 3.144 4.458 -2.120 1.00 0.00 C ATOM 382 O LYS A 25 3.308 3.557 -1.299 1.00 0.00 O ATOM 383 CB LYS A 25 3.344 6.880 -1.218 1.00 0.00 C ATOM 384 CG LYS A 25 2.594 6.421 0.035 1.00 0.00 C ATOM 385 CD LYS A 25 3.524 5.774 1.075 1.00 0.00 C ATOM 386 CE LYS A 25 4.426 6.797 1.778 1.00 0.00 C ATOM 387 NZ LYS A 25 5.438 6.143 2.627 1.00 0.00 N ATOM 0 H LYS A 25 3.857 7.113 -3.614 1.00 0.00 H new ATOM 0 HA LYS A 25 4.900 5.496 -1.498 1.00 0.00 H new ATOM 0 HB2 LYS A 25 4.124 7.581 -0.922 1.00 0.00 H new ATOM 0 HB3 LYS A 25 2.652 7.426 -1.860 1.00 0.00 H new ATOM 0 HG2 LYS A 25 2.089 7.276 0.486 1.00 0.00 H new ATOM 0 HG3 LYS A 25 1.821 5.708 -0.250 1.00 0.00 H new ATOM 0 HD2 LYS A 25 2.923 5.253 1.820 1.00 0.00 H new ATOM 0 HD3 LYS A 25 4.145 5.024 0.585 1.00 0.00 H new ATOM 0 HE2 LYS A 25 4.923 7.416 1.032 1.00 0.00 H new ATOM 0 HE3 LYS A 25 3.815 7.462 2.388 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 5.926 6.860 3.200 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 4.973 5.456 3.254 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 6.130 5.651 2.026 1.00 0.00 H new ATOM 401 N GLN A 26 2.276 4.353 -3.137 1.00 0.00 N ATOM 402 CA GLN A 26 1.467 3.163 -3.372 1.00 0.00 C ATOM 403 C GLN A 26 2.356 1.948 -3.632 1.00 0.00 C ATOM 404 O GLN A 26 2.253 0.938 -2.934 1.00 0.00 O ATOM 405 CB GLN A 26 0.515 3.355 -4.561 1.00 0.00 C ATOM 406 CG GLN A 26 -0.668 4.271 -4.246 1.00 0.00 C ATOM 407 CD GLN A 26 -1.647 4.346 -5.418 1.00 0.00 C ATOM 408 OE1 GLN A 26 -1.815 3.383 -6.163 1.00 0.00 O ATOM 409 NE2 GLN A 26 -2.300 5.494 -5.589 1.00 0.00 N ATOM 0 H GLN A 26 2.120 5.097 -3.818 1.00 0.00 H new ATOM 0 HA GLN A 26 0.874 2.995 -2.473 1.00 0.00 H new ATOM 0 HB2 GLN A 26 1.073 3.769 -5.401 1.00 0.00 H new ATOM 0 HB3 GLN A 26 0.138 2.382 -4.877 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -1.187 3.905 -3.360 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -0.303 5.271 -4.011 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -2.137 6.274 -4.952 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -2.964 5.594 -6.357 1.00 0.00 H new ATOM 418 N LEU A 27 3.217 2.042 -4.652 1.00 0.00 N ATOM 419 CA LEU A 27 4.083 0.940 -5.051 1.00 0.00 C ATOM 420 C LEU A 27 5.067 0.594 -3.931 1.00 0.00 C ATOM 421 O LEU A 27 5.304 -0.580 -3.657 1.00 0.00 O ATOM 422 CB LEU A 27 4.723 1.272 -6.415 1.00 0.00 C ATOM 423 CG LEU A 27 6.065 2.018 -6.418 1.00 0.00 C ATOM 424 CD1 LEU A 27 7.282 1.099 -6.228 1.00 0.00 C ATOM 425 CD2 LEU A 27 6.235 2.740 -7.761 1.00 0.00 C ATOM 0 H LEU A 27 3.329 2.883 -5.218 1.00 0.00 H new ATOM 0 HA LEU A 27 3.513 0.023 -5.200 1.00 0.00 H new ATOM 0 HB2 LEU A 27 4.860 0.336 -6.957 1.00 0.00 H new ATOM 0 HB3 LEU A 27 4.008 1.867 -6.983 1.00 0.00 H new ATOM 0 HG LEU A 27 6.033 2.708 -5.575 1.00 0.00 H new ATOM 0 HD11 LEU A 27 8.194 1.696 -6.241 1.00 0.00 H new ATOM 0 HD12 LEU A 27 7.201 0.581 -5.273 1.00 0.00 H new ATOM 0 HD13 LEU A 27 7.315 0.368 -7.036 1.00 0.00 H new ATOM 0 HD21 LEU A 27 7.186 3.272 -7.770 1.00 0.00 H new ATOM 0 HD22 LEU A 27 6.219 2.011 -8.571 1.00 0.00 H new ATOM 0 HD23 LEU A 27 5.420 3.451 -7.898 1.00 0.00 H new ATOM 437 N GLN A 28 5.588 1.622 -3.253 1.00 0.00 N ATOM 438 CA GLN A 28 6.467 1.507 -2.100 1.00 0.00 C ATOM 439 C GLN A 28 5.802 0.633 -1.037 1.00 0.00 C ATOM 440 O GLN A 28 6.405 -0.339 -0.600 1.00 0.00 O ATOM 441 CB GLN A 28 6.823 2.907 -1.571 1.00 0.00 C ATOM 442 CG GLN A 28 7.843 2.896 -0.418 1.00 0.00 C ATOM 443 CD GLN A 28 7.293 3.510 0.871 1.00 0.00 C ATOM 444 OE1 GLN A 28 7.878 4.423 1.448 1.00 0.00 O ATOM 445 NE2 GLN A 28 6.153 3.004 1.333 1.00 0.00 N ATOM 0 H GLN A 28 5.398 2.591 -3.508 1.00 0.00 H new ATOM 0 HA GLN A 28 7.402 1.024 -2.385 1.00 0.00 H new ATOM 0 HB2 GLN A 28 7.222 3.504 -2.391 1.00 0.00 H new ATOM 0 HB3 GLN A 28 5.912 3.400 -1.232 1.00 0.00 H new ATOM 0 HG2 GLN A 28 8.151 1.869 -0.222 1.00 0.00 H new ATOM 0 HG3 GLN A 28 8.735 3.444 -0.723 1.00 0.00 H new ATOM 0 HE21 GLN A 28 5.691 2.246 0.831 1.00 0.00 H new ATOM 0 HE22 GLN A 28 5.741 3.374 2.189 1.00 0.00 H new ATOM 454 N MET A 29 4.565 0.957 -0.634 1.00 0.00 N ATOM 455 CA MET A 29 3.835 0.206 0.378 1.00 0.00 C ATOM 456 C MET A 29 3.663 -1.259 -0.024 1.00 0.00 C ATOM 457 O MET A 29 3.930 -2.143 0.788 1.00 0.00 O ATOM 458 CB MET A 29 2.479 0.871 0.634 1.00 0.00 C ATOM 459 CG MET A 29 2.636 2.191 1.395 1.00 0.00 C ATOM 460 SD MET A 29 2.810 2.036 3.193 1.00 0.00 S ATOM 461 CE MET A 29 1.066 2.075 3.677 1.00 0.00 C ATOM 0 H MET A 29 4.047 1.752 -1.007 1.00 0.00 H new ATOM 0 HA MET A 29 4.415 0.216 1.301 1.00 0.00 H new ATOM 0 HB2 MET A 29 1.978 1.055 -0.316 1.00 0.00 H new ATOM 0 HB3 MET A 29 1.843 0.194 1.204 1.00 0.00 H new ATOM 0 HG2 MET A 29 3.510 2.713 1.006 1.00 0.00 H new ATOM 0 HG3 MET A 29 1.770 2.818 1.184 1.00 0.00 H new ATOM 0 HE1 MET A 29 0.987 1.990 4.761 1.00 0.00 H new ATOM 0 HE2 MET A 29 0.620 3.015 3.353 1.00 0.00 H new ATOM 0 HE3 MET A 29 0.540 1.243 3.209 1.00 0.00 H new ATOM 471 N LYS A 30 3.236 -1.520 -1.267 1.00 0.00 N ATOM 472 CA LYS A 30 3.070 -2.881 -1.767 1.00 0.00 C ATOM 473 C LYS A 30 4.365 -3.688 -1.632 1.00 0.00 C ATOM 474 O LYS A 30 4.342 -4.797 -1.099 1.00 0.00 O ATOM 475 CB LYS A 30 2.570 -2.862 -3.218 1.00 0.00 C ATOM 476 CG LYS A 30 1.070 -2.547 -3.281 1.00 0.00 C ATOM 477 CD LYS A 30 0.605 -2.468 -4.740 1.00 0.00 C ATOM 478 CE LYS A 30 -0.925 -2.469 -4.828 1.00 0.00 C ATOM 479 NZ LYS A 30 -1.388 -2.289 -6.216 1.00 0.00 N ATOM 0 H LYS A 30 2.999 -0.796 -1.945 1.00 0.00 H new ATOM 0 HA LYS A 30 2.317 -3.378 -1.155 1.00 0.00 H new ATOM 0 HB2 LYS A 30 3.125 -2.117 -3.788 1.00 0.00 H new ATOM 0 HB3 LYS A 30 2.762 -3.828 -3.685 1.00 0.00 H new ATOM 0 HG2 LYS A 30 0.507 -3.317 -2.754 1.00 0.00 H new ATOM 0 HG3 LYS A 30 0.868 -1.602 -2.776 1.00 0.00 H new ATOM 0 HD2 LYS A 30 0.999 -1.563 -5.203 1.00 0.00 H new ATOM 0 HD3 LYS A 30 1.006 -3.313 -5.300 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -1.312 -3.408 -4.433 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -1.327 -1.671 -4.203 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -2.428 -2.295 -6.239 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -1.039 -1.381 -6.584 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -1.025 -3.064 -6.806 1.00 0.00 H new ATOM 493 N LYS A 31 5.491 -3.130 -2.092 1.00 0.00 N ATOM 494 CA LYS A 31 6.790 -3.775 -1.988 1.00 0.00 C ATOM 495 C LYS A 31 7.232 -3.961 -0.534 1.00 0.00 C ATOM 496 O LYS A 31 7.768 -5.012 -0.197 1.00 0.00 O ATOM 497 CB LYS A 31 7.833 -2.962 -2.760 1.00 0.00 C ATOM 498 CG LYS A 31 7.582 -2.998 -4.269 1.00 0.00 C ATOM 499 CD LYS A 31 8.823 -2.478 -5.003 1.00 0.00 C ATOM 500 CE LYS A 31 8.650 -2.596 -6.518 1.00 0.00 C ATOM 501 NZ LYS A 31 9.837 -2.092 -7.231 1.00 0.00 N ATOM 0 H LYS A 31 5.519 -2.217 -2.546 1.00 0.00 H new ATOM 0 HA LYS A 31 6.701 -4.770 -2.424 1.00 0.00 H new ATOM 0 HB2 LYS A 31 7.817 -1.929 -2.414 1.00 0.00 H new ATOM 0 HB3 LYS A 31 8.828 -3.353 -2.548 1.00 0.00 H new ATOM 0 HG2 LYS A 31 7.357 -4.016 -4.587 1.00 0.00 H new ATOM 0 HG3 LYS A 31 6.715 -2.387 -4.519 1.00 0.00 H new ATOM 0 HD2 LYS A 31 9.001 -1.437 -4.733 1.00 0.00 H new ATOM 0 HD3 LYS A 31 9.700 -3.043 -4.688 1.00 0.00 H new ATOM 0 HE2 LYS A 31 8.476 -3.638 -6.787 1.00 0.00 H new ATOM 0 HE3 LYS A 31 7.769 -2.035 -6.831 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 9.691 -2.185 -8.257 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 9.987 -1.091 -6.991 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 10.672 -2.644 -6.949 1.00 0.00 H new ATOM 515 N GLU A 32 7.032 -2.945 0.314 1.00 0.00 N ATOM 516 CA GLU A 32 7.513 -2.897 1.692 1.00 0.00 C ATOM 517 C GLU A 32 7.009 -4.077 2.523 1.00 0.00 C ATOM 518 O GLU A 32 7.787 -4.655 3.279 1.00 0.00 O ATOM 519 CB GLU A 32 7.108 -1.559 2.334 1.00 0.00 C ATOM 520 CG GLU A 32 8.095 -0.430 2.004 1.00 0.00 C ATOM 521 CD GLU A 32 9.374 -0.465 2.839 1.00 0.00 C ATOM 522 OE1 GLU A 32 9.555 -1.367 3.654 1.00 0.00 O ATOM 523 OE2 GLU A 32 10.253 0.554 2.614 1.00 0.00 O ATOM 0 H GLU A 32 6.513 -2.108 0.047 1.00 0.00 H new ATOM 0 HA GLU A 32 8.600 -2.974 1.672 1.00 0.00 H new ATOM 0 HB2 GLU A 32 6.112 -1.280 1.989 1.00 0.00 H new ATOM 0 HB3 GLU A 32 7.048 -1.681 3.415 1.00 0.00 H new ATOM 0 HG2 GLU A 32 8.360 -0.489 0.948 1.00 0.00 H new ATOM 0 HG3 GLU A 32 7.599 0.529 2.156 1.00 0.00 H new ATOM 531 N LYS A 33 5.730 -4.450 2.377 1.00 0.00 N ATOM 532 CA LYS A 33 5.173 -5.620 3.055 1.00 0.00 C ATOM 533 C LYS A 33 5.933 -6.892 2.658 1.00 0.00 C ATOM 534 O LYS A 33 6.086 -7.797 3.476 1.00 0.00 O ATOM 535 CB LYS A 33 3.668 -5.754 2.778 1.00 0.00 C ATOM 536 CG LYS A 33 2.806 -4.908 3.726 1.00 0.00 C ATOM 537 CD LYS A 33 2.827 -3.422 3.358 1.00 0.00 C ATOM 538 CE LYS A 33 2.052 -2.586 4.376 1.00 0.00 C ATOM 539 NZ LYS A 33 1.925 -1.192 3.917 1.00 0.00 N ATOM 0 H LYS A 33 5.061 -3.952 1.790 1.00 0.00 H new ATOM 0 HA LYS A 33 5.296 -5.481 4.129 1.00 0.00 H new ATOM 0 HB2 LYS A 33 3.466 -5.457 1.749 1.00 0.00 H new ATOM 0 HB3 LYS A 33 3.379 -6.801 2.870 1.00 0.00 H new ATOM 0 HG2 LYS A 33 1.779 -5.272 3.702 1.00 0.00 H new ATOM 0 HG3 LYS A 33 3.164 -5.032 4.748 1.00 0.00 H new ATOM 0 HD2 LYS A 33 3.858 -3.072 3.307 1.00 0.00 H new ATOM 0 HD3 LYS A 33 2.395 -3.285 2.367 1.00 0.00 H new ATOM 0 HE2 LYS A 33 1.062 -3.016 4.528 1.00 0.00 H new ATOM 0 HE3 LYS A 33 2.562 -2.612 5.339 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 1.967 -0.552 4.735 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 2.702 -0.970 3.263 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 1.015 -1.069 3.428 1.00 0.00 H new ATOM 553 N GLY A 34 6.431 -6.941 1.417 1.00 0.00 N ATOM 554 CA GLY A 34 7.352 -7.954 0.938 1.00 0.00 C ATOM 555 C GLY A 34 8.724 -7.737 1.576 1.00 0.00 C ATOM 556 O GLY A 34 9.021 -8.311 2.621 1.00 0.00 O ATOM 0 H GLY A 34 6.191 -6.252 0.704 1.00 0.00 H new ATOM 0 HA2 GLY A 34 6.977 -8.947 1.185 1.00 0.00 H new ATOM 0 HA3 GLY A 34 7.432 -7.904 -0.148 1.00 0.00 H new ATOM 560 N LEU A 35 9.574 -6.942 0.913 1.00 0.00 N ATOM 561 CA LEU A 35 10.944 -6.664 1.334 1.00 0.00 C ATOM 562 C LEU A 35 11.450 -5.337 0.749 1.00 0.00 C ATOM 563 O LEU A 35 12.657 -5.152 0.598 1.00 0.00 O ATOM 564 CB LEU A 35 11.861 -7.833 0.934 1.00 0.00 C ATOM 565 CG LEU A 35 11.977 -8.040 -0.592 1.00 0.00 C ATOM 566 CD1 LEU A 35 13.375 -8.574 -0.929 1.00 0.00 C ATOM 567 CD2 LEU A 35 10.925 -9.016 -1.132 1.00 0.00 C ATOM 0 H LEU A 35 9.317 -6.465 0.049 1.00 0.00 H new ATOM 0 HA LEU A 35 10.959 -6.563 2.419 1.00 0.00 H new ATOM 0 HB2 LEU A 35 12.856 -7.659 1.344 1.00 0.00 H new ATOM 0 HB3 LEU A 35 11.485 -8.750 1.388 1.00 0.00 H new ATOM 0 HG LEU A 35 11.806 -7.073 -1.065 1.00 0.00 H new ATOM 0 HD11 LEU A 35 13.459 -8.721 -2.006 1.00 0.00 H new ATOM 0 HD12 LEU A 35 14.127 -7.857 -0.601 1.00 0.00 H new ATOM 0 HD13 LEU A 35 13.534 -9.525 -0.420 1.00 0.00 H new ATOM 0 HD21 LEU A 35 11.050 -9.126 -2.209 1.00 0.00 H new ATOM 0 HD22 LEU A 35 11.048 -9.986 -0.651 1.00 0.00 H new ATOM 0 HD23 LEU A 35 9.928 -8.630 -0.920 1.00 0.00 H new ATOM 579 N PHE A 36 10.529 -4.429 0.409 1.00 0.00 N ATOM 580 CA PHE A 36 10.778 -3.208 -0.343 1.00 0.00 C ATOM 581 C PHE A 36 11.442 -3.522 -1.694 1.00 0.00 C ATOM 582 O PHE A 36 12.295 -2.720 -2.129 1.00 0.00 O ATOM 583 CB PHE A 36 11.569 -2.215 0.522 1.00 0.00 C ATOM 584 CG PHE A 36 11.640 -0.767 0.056 1.00 0.00 C ATOM 585 CD1 PHE A 36 10.725 -0.228 -0.874 1.00 0.00 C ATOM 586 CD2 PHE A 36 12.651 0.058 0.585 1.00 0.00 C ATOM 587 CE1 PHE A 36 10.825 1.116 -1.268 1.00 0.00 C ATOM 588 CE2 PHE A 36 12.741 1.406 0.200 1.00 0.00 C ATOM 589 CZ PHE A 36 11.825 1.939 -0.723 1.00 0.00 C ATOM 590 OXT PHE A 36 11.064 -4.557 -2.286 1.00 0.00 O ATOM 0 H PHE A 36 9.547 -4.536 0.665 1.00 0.00 H new ATOM 0 HA PHE A 36 9.832 -2.724 -0.588 1.00 0.00 H new ATOM 0 HB2 PHE A 36 11.137 -2.224 1.523 1.00 0.00 H new ATOM 0 HB3 PHE A 36 12.589 -2.588 0.612 1.00 0.00 H new ATOM 0 HD1 PHE A 36 9.945 -0.852 -1.284 1.00 0.00 H new ATOM 0 HD2 PHE A 36 13.361 -0.348 1.290 1.00 0.00 H new ATOM 0 HE1 PHE A 36 10.132 1.518 -1.992 1.00 0.00 H new ATOM 0 HE2 PHE A 36 13.516 2.034 0.614 1.00 0.00 H new ATOM 0 HZ PHE A 36 11.889 2.978 -1.012 1.00 0.00 H new TER 600 PHE A 36