USER MOD reduce.3.24.130724 H: found=0, std=0, add=299, rem=0, adj=8 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 1 TYR OH : rot -166:sc= 1.42 USER MOD Set 1.2: A 30 LYS NZ :NH3+ 179:sc= 0.569 (180deg=-0.0104) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 GLN : amide:sc= -0.961 X(o=-0.96,f=-0.96) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot 125:sc= 0.361 USER MOD Single : A 17 GLN : amide:sc= -0.405 X(o=-0.41,f=0) USER MOD Single : A 25 LYS NZ :NH3+ 143:sc= 0.327 (180deg=0.00325) USER MOD Single : A 26 GLN : amide:sc= 0.85 K(o=0.85,f=-0.85) USER MOD Single : A 28 GLN : amide:sc= 0.523 K(o=0.52,f=0) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.00447) USER MOD Single : A 33 LYS NZ :NH3+ 173:sc= 0.838 (180deg=0.7) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 1.258 -12.082 -4.477 1.00 0.00 C HETATM 2 O ACE A 0 1.912 -11.094 -4.804 1.00 0.00 O HETATM 3 CH3 ACE A 0 1.792 -13.484 -4.753 1.00 0.00 C HETATM 0 H1 ACE A 0 1.900 -14.024 -3.812 1.00 0.00 H new HETATM 0 H2 ACE A 0 1.096 -14.018 -5.400 1.00 0.00 H new HETATM 0 H3 ACE A 0 2.763 -13.414 -5.244 1.00 0.00 H new ATOM 7 N TYR A 1 0.066 -12.007 -3.873 1.00 0.00 N ATOM 8 CA TYR A 1 -0.583 -10.757 -3.501 1.00 0.00 C ATOM 9 C TYR A 1 -1.543 -11.025 -2.332 1.00 0.00 C ATOM 10 O TYR A 1 -1.393 -12.025 -1.631 1.00 0.00 O ATOM 11 CB TYR A 1 -1.254 -10.141 -4.746 1.00 0.00 C ATOM 12 CG TYR A 1 -1.605 -8.666 -4.638 1.00 0.00 C ATOM 13 CD1 TYR A 1 -0.594 -7.715 -4.400 1.00 0.00 C ATOM 14 CD2 TYR A 1 -2.943 -8.244 -4.755 1.00 0.00 C ATOM 15 CE1 TYR A 1 -0.924 -6.361 -4.218 1.00 0.00 C ATOM 16 CE2 TYR A 1 -3.274 -6.891 -4.569 1.00 0.00 C ATOM 17 CZ TYR A 1 -2.265 -5.949 -4.305 1.00 0.00 C ATOM 18 OH TYR A 1 -2.584 -4.633 -4.141 1.00 0.00 O ATOM 0 H TYR A 1 -0.480 -12.833 -3.627 1.00 0.00 H new ATOM 0 HA TYR A 1 0.135 -10.017 -3.149 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -0.590 -10.277 -5.600 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -2.166 -10.699 -4.959 1.00 0.00 H new ATOM 0 HD1 TYR A 1 0.439 -8.027 -4.357 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -3.716 -8.961 -4.988 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -0.148 -5.638 -4.012 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -4.305 -6.575 -4.629 1.00 0.00 H new ATOM 0 HH TYR A 1 -3.551 -4.545 -4.009 1.00 0.00 H new ATOM 28 N LEU A 2 -2.512 -10.133 -2.101 1.00 0.00 N ATOM 29 CA LEU A 2 -3.390 -10.122 -0.951 1.00 0.00 C ATOM 30 C LEU A 2 -4.577 -9.211 -1.273 1.00 0.00 C ATOM 31 O LEU A 2 -4.392 -8.087 -1.738 1.00 0.00 O ATOM 32 CB LEU A 2 -2.644 -9.721 0.335 1.00 0.00 C ATOM 33 CG LEU A 2 -2.067 -8.293 0.423 1.00 0.00 C ATOM 34 CD1 LEU A 2 -1.519 -8.101 1.843 1.00 0.00 C ATOM 35 CD2 LEU A 2 -0.942 -8.024 -0.585 1.00 0.00 C ATOM 0 H LEU A 2 -2.705 -9.368 -2.747 1.00 0.00 H new ATOM 0 HA LEU A 2 -3.764 -11.126 -0.750 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -3.327 -9.857 1.173 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -1.822 -10.423 0.476 1.00 0.00 H new ATOM 0 HG LEU A 2 -2.869 -7.593 0.186 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -1.102 -7.098 1.940 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -2.326 -8.230 2.565 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -0.739 -8.838 2.035 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -0.584 -7.001 -0.466 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -0.121 -8.719 -0.408 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -1.321 -8.161 -1.598 1.00 0.00 H new ATOM 47 N SER A 3 -5.790 -9.741 -1.083 1.00 0.00 N ATOM 48 CA SER A 3 -7.062 -9.073 -1.353 1.00 0.00 C ATOM 49 C SER A 3 -7.093 -7.705 -0.686 1.00 0.00 C ATOM 50 O SER A 3 -6.537 -7.550 0.394 1.00 0.00 O ATOM 51 CB SER A 3 -8.222 -9.942 -0.854 1.00 0.00 C ATOM 52 OG SER A 3 -8.239 -11.175 -1.542 1.00 0.00 O ATOM 0 H SER A 3 -5.914 -10.687 -0.722 1.00 0.00 H new ATOM 0 HA SER A 3 -7.167 -8.931 -2.429 1.00 0.00 H new ATOM 0 HB2 SER A 3 -8.121 -10.116 0.217 1.00 0.00 H new ATOM 0 HB3 SER A 3 -9.167 -9.421 -1.004 1.00 0.00 H new ATOM 0 HG SER A 3 -8.983 -11.722 -1.214 1.00 0.00 H new ATOM 58 N GLU A 4 -7.729 -6.720 -1.330 1.00 0.00 N ATOM 59 CA GLU A 4 -7.704 -5.326 -0.899 1.00 0.00 C ATOM 60 C GLU A 4 -8.215 -5.120 0.532 1.00 0.00 C ATOM 61 O GLU A 4 -7.923 -4.100 1.152 1.00 0.00 O ATOM 62 CB GLU A 4 -8.468 -4.451 -1.894 1.00 0.00 C ATOM 63 CG GLU A 4 -7.736 -4.372 -3.241 1.00 0.00 C ATOM 64 CD GLU A 4 -6.332 -3.767 -3.131 1.00 0.00 C ATOM 65 OE1 GLU A 4 -5.401 -4.287 -3.740 1.00 0.00 O ATOM 66 OE2 GLU A 4 -6.202 -2.673 -2.327 1.00 0.00 O ATOM 0 H GLU A 4 -8.280 -6.875 -2.174 1.00 0.00 H new ATOM 0 HA GLU A 4 -6.658 -5.020 -0.883 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -9.469 -4.856 -2.044 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -8.588 -3.449 -1.483 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -7.661 -5.373 -3.666 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -8.328 -3.775 -3.935 1.00 0.00 H new ATOM 74 N GLN A 5 -8.982 -6.075 1.056 1.00 0.00 N ATOM 75 CA GLN A 5 -9.429 -6.073 2.439 1.00 0.00 C ATOM 76 C GLN A 5 -8.323 -6.578 3.381 1.00 0.00 C ATOM 77 O GLN A 5 -8.031 -5.944 4.392 1.00 0.00 O ATOM 78 CB GLN A 5 -10.714 -6.893 2.516 1.00 0.00 C ATOM 79 CG GLN A 5 -11.891 -6.053 2.010 1.00 0.00 C ATOM 80 CD GLN A 5 -11.816 -5.725 0.515 1.00 0.00 C ATOM 81 OE1 GLN A 5 -12.035 -6.601 -0.318 1.00 0.00 O ATOM 82 NE2 GLN A 5 -11.496 -4.477 0.155 1.00 0.00 N ATOM 0 H GLN A 5 -9.312 -6.879 0.522 1.00 0.00 H new ATOM 0 HA GLN A 5 -9.645 -5.059 2.776 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -10.616 -7.798 1.917 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -10.895 -7.209 3.543 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -12.820 -6.588 2.209 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -11.931 -5.122 2.576 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -11.319 -3.770 0.869 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -11.429 -4.233 -0.833 1.00 0.00 H new ATOM 91 N ASP A 6 -7.691 -7.711 3.042 1.00 0.00 N ATOM 92 CA ASP A 6 -6.524 -8.252 3.746 1.00 0.00 C ATOM 93 C ASP A 6 -5.355 -7.260 3.752 1.00 0.00 C ATOM 94 O ASP A 6 -4.638 -7.103 4.736 1.00 0.00 O ATOM 95 CB ASP A 6 -6.086 -9.560 3.068 1.00 0.00 C ATOM 96 CG ASP A 6 -5.690 -10.619 4.090 1.00 0.00 C ATOM 97 OD1 ASP A 6 -4.499 -10.868 4.268 1.00 0.00 O ATOM 98 OD2 ASP A 6 -6.717 -11.229 4.748 1.00 0.00 O ATOM 0 H ASP A 6 -7.985 -8.288 2.254 1.00 0.00 H new ATOM 0 HA ASP A 6 -6.808 -8.438 4.782 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -6.899 -9.938 2.448 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -5.244 -9.362 2.404 1.00 0.00 H new ATOM 104 N PHE A 7 -5.200 -6.594 2.611 1.00 0.00 N ATOM 105 CA PHE A 7 -4.285 -5.518 2.299 1.00 0.00 C ATOM 106 C PHE A 7 -4.468 -4.440 3.338 1.00 0.00 C ATOM 107 O PHE A 7 -3.496 -4.085 3.974 1.00 0.00 O ATOM 108 CB PHE A 7 -4.637 -5.031 0.895 1.00 0.00 C ATOM 109 CG PHE A 7 -3.976 -3.795 0.321 1.00 0.00 C ATOM 110 CD1 PHE A 7 -4.389 -2.505 0.713 1.00 0.00 C ATOM 111 CD2 PHE A 7 -3.033 -3.941 -0.709 1.00 0.00 C ATOM 112 CE1 PHE A 7 -3.937 -1.378 0.006 1.00 0.00 C ATOM 113 CE2 PHE A 7 -2.596 -2.817 -1.427 1.00 0.00 C ATOM 114 CZ PHE A 7 -3.071 -1.542 -1.087 1.00 0.00 C ATOM 0 H PHE A 7 -5.777 -6.825 1.802 1.00 0.00 H new ATOM 0 HA PHE A 7 -3.239 -5.826 2.315 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -4.433 -5.853 0.209 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -5.713 -4.859 0.875 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -5.053 -2.383 1.556 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -2.643 -4.919 -0.949 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -4.255 -0.389 0.302 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -1.895 -2.934 -2.240 1.00 0.00 H new ATOM 0 HZ PHE A 7 -2.770 -0.683 -1.668 1.00 0.00 H new ATOM 124 N VAL A 8 -5.691 -3.952 3.561 1.00 0.00 N ATOM 125 CA VAL A 8 -5.935 -2.912 4.551 1.00 0.00 C ATOM 126 C VAL A 8 -5.397 -3.298 5.931 1.00 0.00 C ATOM 127 O VAL A 8 -4.934 -2.420 6.658 1.00 0.00 O ATOM 128 CB VAL A 8 -7.430 -2.553 4.555 1.00 0.00 C ATOM 129 CG1 VAL A 8 -7.910 -1.912 5.864 1.00 0.00 C ATOM 130 CG2 VAL A 8 -7.644 -1.579 3.401 1.00 0.00 C ATOM 0 H VAL A 8 -6.526 -4.264 3.066 1.00 0.00 H new ATOM 0 HA VAL A 8 -5.380 -2.015 4.276 1.00 0.00 H new ATOM 0 HB VAL A 8 -8.009 -3.471 4.450 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -8.974 -1.687 5.790 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -7.741 -2.602 6.690 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -7.356 -0.990 6.042 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -8.694 -1.291 3.358 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -7.030 -0.692 3.555 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -7.361 -2.058 2.464 1.00 0.00 H new ATOM 140 N SER A 9 -5.400 -4.593 6.275 1.00 0.00 N ATOM 141 CA SER A 9 -4.830 -5.025 7.550 1.00 0.00 C ATOM 142 C SER A 9 -3.307 -4.823 7.568 1.00 0.00 C ATOM 143 O SER A 9 -2.754 -4.338 8.553 1.00 0.00 O ATOM 144 CB SER A 9 -5.215 -6.479 7.849 1.00 0.00 C ATOM 145 OG SER A 9 -4.883 -6.806 9.181 1.00 0.00 O ATOM 0 H SER A 9 -5.783 -5.343 5.699 1.00 0.00 H new ATOM 0 HA SER A 9 -5.247 -4.404 8.343 1.00 0.00 H new ATOM 0 HB2 SER A 9 -6.284 -6.621 7.687 1.00 0.00 H new ATOM 0 HB3 SER A 9 -4.697 -7.149 7.162 1.00 0.00 H new ATOM 0 HG SER A 9 -5.134 -7.736 9.362 1.00 0.00 H new ATOM 151 N VAL A 10 -2.640 -5.191 6.470 1.00 0.00 N ATOM 152 CA VAL A 10 -1.188 -5.186 6.309 1.00 0.00 C ATOM 153 C VAL A 10 -0.638 -3.783 5.987 1.00 0.00 C ATOM 154 O VAL A 10 0.482 -3.451 6.374 1.00 0.00 O ATOM 155 CB VAL A 10 -0.846 -6.213 5.210 1.00 0.00 C ATOM 156 CG1 VAL A 10 0.627 -6.177 4.790 1.00 0.00 C ATOM 157 CG2 VAL A 10 -1.183 -7.636 5.681 1.00 0.00 C ATOM 0 H VAL A 10 -3.123 -5.515 5.632 1.00 0.00 H new ATOM 0 HA VAL A 10 -0.708 -5.465 7.247 1.00 0.00 H new ATOM 0 HB VAL A 10 -1.450 -5.938 4.345 1.00 0.00 H new ATOM 0 HG11 VAL A 10 0.803 -6.923 4.015 1.00 0.00 H new ATOM 0 HG12 VAL A 10 0.871 -5.187 4.404 1.00 0.00 H new ATOM 0 HG13 VAL A 10 1.257 -6.395 5.652 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -0.936 -8.348 4.894 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -0.606 -7.869 6.576 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -2.247 -7.702 5.908 1.00 0.00 H new ATOM 167 N PHE A 11 -1.409 -2.968 5.261 1.00 0.00 N ATOM 168 CA PHE A 11 -1.037 -1.673 4.720 1.00 0.00 C ATOM 169 C PHE A 11 -1.338 -0.602 5.756 1.00 0.00 C ATOM 170 O PHE A 11 -0.535 0.312 5.938 1.00 0.00 O ATOM 171 CB PHE A 11 -1.776 -1.440 3.388 1.00 0.00 C ATOM 172 CG PHE A 11 -1.065 -2.088 2.206 1.00 0.00 C ATOM 173 CD1 PHE A 11 -0.914 -3.487 2.159 1.00 0.00 C ATOM 174 CD2 PHE A 11 -0.523 -1.301 1.170 1.00 0.00 C ATOM 175 CE1 PHE A 11 -0.246 -4.097 1.088 1.00 0.00 C ATOM 176 CE2 PHE A 11 0.145 -1.916 0.093 1.00 0.00 C ATOM 177 CZ PHE A 11 0.248 -3.317 0.036 1.00 0.00 C ATOM 0 H PHE A 11 -2.369 -3.218 5.025 1.00 0.00 H new ATOM 0 HA PHE A 11 0.030 -1.632 4.503 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -2.788 -1.839 3.463 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -1.868 -0.369 3.210 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -1.316 -4.096 2.955 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -0.620 -0.226 1.202 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -0.113 -5.169 1.075 1.00 0.00 H new ATOM 0 HE2 PHE A 11 0.578 -1.311 -0.690 1.00 0.00 H new ATOM 0 HZ PHE A 11 0.708 -3.791 -0.819 1.00 0.00 H new ATOM 187 N GLY A 12 -2.487 -0.726 6.431 1.00 0.00 N ATOM 188 CA GLY A 12 -2.927 0.219 7.439 1.00 0.00 C ATOM 189 C GLY A 12 -3.606 1.428 6.800 1.00 0.00 C ATOM 190 O GLY A 12 -3.836 2.419 7.491 1.00 0.00 O ATOM 0 H GLY A 12 -3.138 -1.497 6.284 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -3.619 -0.271 8.124 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -2.073 0.548 8.031 1.00 0.00 H new ATOM 194 N ILE A 13 -3.916 1.359 5.495 1.00 0.00 N ATOM 195 CA ILE A 13 -4.557 2.446 4.768 1.00 0.00 C ATOM 196 C ILE A 13 -5.551 1.878 3.762 1.00 0.00 C ATOM 197 O ILE A 13 -5.297 0.836 3.159 1.00 0.00 O ATOM 198 CB ILE A 13 -3.532 3.376 4.090 1.00 0.00 C ATOM 199 CG1 ILE A 13 -2.558 2.645 3.147 1.00 0.00 C ATOM 200 CG2 ILE A 13 -2.767 4.193 5.142 1.00 0.00 C ATOM 201 CD1 ILE A 13 -1.760 3.627 2.289 1.00 0.00 C ATOM 0 H ILE A 13 -3.724 0.539 4.919 1.00 0.00 H new ATOM 0 HA ILE A 13 -5.098 3.062 5.486 1.00 0.00 H new ATOM 0 HB ILE A 13 -4.107 4.051 3.456 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -1.872 2.034 3.734 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -3.116 1.967 2.501 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -2.048 4.844 4.645 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -3.470 4.799 5.714 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -2.240 3.517 5.815 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -1.084 3.074 1.637 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -2.445 4.220 1.683 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -1.182 4.288 2.935 1.00 0.00 H new ATOM 213 N THR A 14 -6.684 2.574 3.602 1.00 0.00 N ATOM 214 CA THR A 14 -7.794 2.153 2.759 1.00 0.00 C ATOM 215 C THR A 14 -7.445 2.086 1.286 1.00 0.00 C ATOM 216 O THR A 14 -6.498 2.704 0.817 1.00 0.00 O ATOM 217 CB THR A 14 -9.070 2.995 3.033 1.00 0.00 C ATOM 218 OG1 THR A 14 -9.625 3.525 1.852 1.00 0.00 O ATOM 219 CG2 THR A 14 -8.876 4.235 3.915 1.00 0.00 C ATOM 0 H THR A 14 -6.851 3.465 4.069 1.00 0.00 H new ATOM 0 HA THR A 14 -8.018 1.124 3.042 1.00 0.00 H new ATOM 0 HB THR A 14 -9.702 2.262 3.535 1.00 0.00 H new ATOM 0 HG1 THR A 14 -10.565 3.255 1.782 1.00 0.00 H new ATOM 0 HG21 THR A 14 -9.831 4.746 4.040 1.00 0.00 H new ATOM 0 HG22 THR A 14 -8.497 3.932 4.891 1.00 0.00 H new ATOM 0 HG23 THR A 14 -8.162 4.910 3.442 1.00 0.00 H new ATOM 227 N ARG A 15 -8.264 1.305 0.581 1.00 0.00 N ATOM 228 CA ARG A 15 -8.314 1.201 -0.856 1.00 0.00 C ATOM 229 C ARG A 15 -8.505 2.584 -1.478 1.00 0.00 C ATOM 230 O ARG A 15 -7.865 2.918 -2.473 1.00 0.00 O ATOM 231 CB ARG A 15 -9.501 0.278 -1.183 1.00 0.00 C ATOM 232 CG ARG A 15 -9.202 -0.555 -2.419 1.00 0.00 C ATOM 233 CD ARG A 15 -10.376 -1.441 -2.823 1.00 0.00 C ATOM 234 NE ARG A 15 -11.440 -0.585 -3.326 1.00 0.00 N ATOM 235 CZ ARG A 15 -12.665 -0.978 -3.712 1.00 0.00 C ATOM 236 NH1 ARG A 15 -13.013 -2.271 -3.662 1.00 0.00 N ATOM 237 NH2 ARG A 15 -13.544 -0.068 -4.151 1.00 0.00 N ATOM 0 H ARG A 15 -8.945 0.697 1.036 1.00 0.00 H new ATOM 0 HA ARG A 15 -7.387 0.795 -1.262 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -9.704 -0.377 -0.336 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -10.399 0.874 -1.347 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -8.949 0.107 -3.247 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -8.328 -1.179 -2.230 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -10.068 -2.154 -3.588 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -10.726 -2.021 -1.969 1.00 0.00 H new ATOM 0 HE ARG A 15 -11.235 0.412 -3.392 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -12.345 -2.966 -3.329 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -13.946 -2.560 -3.957 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -13.282 0.917 -4.191 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -14.476 -0.360 -4.446 1.00 0.00 H new ATOM 251 N GLY A 16 -9.381 3.383 -0.858 1.00 0.00 N ATOM 252 CA GLY A 16 -9.667 4.745 -1.271 1.00 0.00 C ATOM 253 C GLY A 16 -8.437 5.632 -1.100 1.00 0.00 C ATOM 254 O GLY A 16 -8.014 6.285 -2.054 1.00 0.00 O ATOM 0 H GLY A 16 -9.916 3.088 -0.041 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -9.986 4.755 -2.313 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -10.493 5.143 -0.681 1.00 0.00 H new ATOM 258 N GLN A 17 -7.856 5.650 0.108 1.00 0.00 N ATOM 259 CA GLN A 17 -6.695 6.480 0.399 1.00 0.00 C ATOM 260 C GLN A 17 -5.496 6.060 -0.450 1.00 0.00 C ATOM 261 O GLN A 17 -4.761 6.913 -0.936 1.00 0.00 O ATOM 262 CB GLN A 17 -6.379 6.416 1.896 1.00 0.00 C ATOM 263 CG GLN A 17 -5.171 7.287 2.264 1.00 0.00 C ATOM 264 CD GLN A 17 -5.049 7.481 3.774 1.00 0.00 C ATOM 265 OE1 GLN A 17 -4.851 8.598 4.244 1.00 0.00 O ATOM 266 NE2 GLN A 17 -5.170 6.397 4.538 1.00 0.00 N ATOM 0 H GLN A 17 -8.179 5.093 0.899 1.00 0.00 H new ATOM 0 HA GLN A 17 -6.921 7.514 0.140 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -7.249 6.743 2.465 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -6.182 5.383 2.181 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -4.260 6.825 1.882 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -5.263 8.259 1.779 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -5.334 5.486 4.109 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -5.099 6.477 5.552 1.00 0.00 H new ATOM 275 N PHE A 18 -5.304 4.753 -0.645 1.00 0.00 N ATOM 276 CA PHE A 18 -4.210 4.217 -1.431 1.00 0.00 C ATOM 277 C PHE A 18 -4.338 4.680 -2.881 1.00 0.00 C ATOM 278 O PHE A 18 -3.371 5.180 -3.447 1.00 0.00 O ATOM 279 CB PHE A 18 -4.210 2.690 -1.322 1.00 0.00 C ATOM 280 CG PHE A 18 -3.058 2.029 -2.042 1.00 0.00 C ATOM 281 CD1 PHE A 18 -1.838 1.828 -1.372 1.00 0.00 C ATOM 282 CD2 PHE A 18 -3.201 1.614 -3.379 1.00 0.00 C ATOM 283 CE1 PHE A 18 -0.778 1.175 -2.022 1.00 0.00 C ATOM 284 CE2 PHE A 18 -2.133 0.980 -4.036 1.00 0.00 C ATOM 285 CZ PHE A 18 -0.926 0.752 -3.353 1.00 0.00 C ATOM 0 H PHE A 18 -5.915 4.036 -0.254 1.00 0.00 H new ATOM 0 HA PHE A 18 -3.258 4.586 -1.049 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -4.177 2.410 -0.269 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -5.147 2.306 -1.725 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -1.716 2.176 -0.357 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -4.132 1.783 -3.900 1.00 0.00 H new ATOM 0 HE1 PHE A 18 0.150 0.998 -1.499 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -2.239 0.668 -5.065 1.00 0.00 H new ATOM 0 HZ PHE A 18 -0.111 0.250 -3.853 1.00 0.00 H new ATOM 295 N ALA A 19 -5.534 4.549 -3.470 1.00 0.00 N ATOM 296 CA ALA A 19 -5.783 5.002 -4.831 1.00 0.00 C ATOM 297 C ALA A 19 -5.666 6.527 -4.972 1.00 0.00 C ATOM 298 O ALA A 19 -5.443 7.011 -6.080 1.00 0.00 O ATOM 299 CB ALA A 19 -7.174 4.531 -5.267 1.00 0.00 C ATOM 0 H ALA A 19 -6.345 4.129 -3.015 1.00 0.00 H new ATOM 0 HA ALA A 19 -5.019 4.569 -5.477 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -7.369 4.866 -6.286 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -7.218 3.443 -5.228 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -7.926 4.949 -4.598 1.00 0.00 H new ATOM 305 N ALA A 20 -5.761 7.276 -3.864 1.00 0.00 N ATOM 306 CA ALA A 20 -5.573 8.721 -3.844 1.00 0.00 C ATOM 307 C ALA A 20 -4.089 9.086 -3.727 1.00 0.00 C ATOM 308 O ALA A 20 -3.659 10.077 -4.313 1.00 0.00 O ATOM 309 CB ALA A 20 -6.385 9.337 -2.702 1.00 0.00 C ATOM 0 H ALA A 20 -5.974 6.883 -2.947 1.00 0.00 H new ATOM 0 HA ALA A 20 -5.933 9.131 -4.788 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -6.239 10.417 -2.693 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -7.442 9.114 -2.846 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -6.052 8.919 -1.752 1.00 0.00 H new ATOM 315 N LEU A 21 -3.310 8.295 -2.974 1.00 0.00 N ATOM 316 CA LEU A 21 -1.881 8.517 -2.780 1.00 0.00 C ATOM 317 C LEU A 21 -1.156 8.444 -4.131 1.00 0.00 C ATOM 318 O LEU A 21 -1.611 7.717 -5.014 1.00 0.00 O ATOM 319 CB LEU A 21 -1.315 7.450 -1.826 1.00 0.00 C ATOM 320 CG LEU A 21 -1.549 7.760 -0.339 1.00 0.00 C ATOM 321 CD1 LEU A 21 -1.121 6.557 0.506 1.00 0.00 C ATOM 322 CD2 LEU A 21 -0.764 8.990 0.127 1.00 0.00 C ATOM 0 H LEU A 21 -3.664 7.476 -2.480 1.00 0.00 H new ATOM 0 HA LEU A 21 -1.727 9.505 -2.345 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -1.768 6.487 -2.063 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -0.244 7.350 -2.002 1.00 0.00 H new ATOM 0 HG LEU A 21 -2.612 7.968 -0.214 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -1.287 6.776 1.561 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -1.708 5.684 0.220 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -0.063 6.353 0.339 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -0.962 9.169 1.184 1.00 0.00 H new ATOM 0 HD22 LEU A 21 0.302 8.818 -0.019 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -1.073 9.860 -0.452 1.00 0.00 H new ATOM 334 N PRO A 22 -0.034 9.165 -4.319 1.00 0.00 N ATOM 335 CA PRO A 22 0.752 9.113 -5.544 1.00 0.00 C ATOM 336 C PRO A 22 1.140 7.688 -5.939 1.00 0.00 C ATOM 337 O PRO A 22 1.423 6.863 -5.073 1.00 0.00 O ATOM 338 CB PRO A 22 2.014 9.925 -5.260 1.00 0.00 C ATOM 339 CG PRO A 22 1.563 10.928 -4.207 1.00 0.00 C ATOM 340 CD PRO A 22 0.547 10.127 -3.391 1.00 0.00 C ATOM 0 HA PRO A 22 0.168 9.507 -6.375 1.00 0.00 H new ATOM 0 HB2 PRO A 22 2.823 9.294 -4.892 1.00 0.00 H new ATOM 0 HB3 PRO A 22 2.381 10.423 -6.157 1.00 0.00 H new ATOM 0 HG2 PRO A 22 2.395 11.271 -3.592 1.00 0.00 H new ATOM 0 HG3 PRO A 22 1.113 11.813 -4.657 1.00 0.00 H new ATOM 0 HD2 PRO A 22 1.028 9.622 -2.554 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -0.220 10.779 -2.972 1.00 0.00 H new ATOM 348 N GLY A 23 1.193 7.424 -7.251 1.00 0.00 N ATOM 349 CA GLY A 23 1.590 6.141 -7.814 1.00 0.00 C ATOM 350 C GLY A 23 2.925 5.637 -7.259 1.00 0.00 C ATOM 351 O GLY A 23 3.108 4.432 -7.099 1.00 0.00 O ATOM 0 H GLY A 23 0.954 8.117 -7.961 1.00 0.00 H new ATOM 0 HA2 GLY A 23 0.814 5.403 -7.608 1.00 0.00 H new ATOM 0 HA3 GLY A 23 1.663 6.232 -8.898 1.00 0.00 H new ATOM 355 N TRP A 24 3.853 6.549 -6.946 1.00 0.00 N ATOM 356 CA TRP A 24 5.122 6.185 -6.342 1.00 0.00 C ATOM 357 C TRP A 24 4.921 5.658 -4.927 1.00 0.00 C ATOM 358 O TRP A 24 5.442 4.600 -4.591 1.00 0.00 O ATOM 359 CB TRP A 24 6.116 7.360 -6.421 1.00 0.00 C ATOM 360 CG TRP A 24 5.982 8.411 -5.359 1.00 0.00 C ATOM 361 CD1 TRP A 24 5.377 9.614 -5.471 1.00 0.00 C ATOM 362 CD2 TRP A 24 6.441 8.327 -3.980 1.00 0.00 C ATOM 363 NE1 TRP A 24 5.367 10.248 -4.244 1.00 0.00 N ATOM 364 CE2 TRP A 24 5.986 9.479 -3.279 1.00 0.00 C ATOM 365 CE3 TRP A 24 7.108 7.333 -3.235 1.00 0.00 C ATOM 366 CZ2 TRP A 24 6.179 9.635 -1.897 1.00 0.00 C ATOM 367 CZ3 TRP A 24 7.326 7.493 -1.854 1.00 0.00 C ATOM 368 CH2 TRP A 24 6.863 8.638 -1.185 1.00 0.00 C ATOM 0 H TRP A 24 3.739 7.550 -7.106 1.00 0.00 H new ATOM 0 HA TRP A 24 5.565 5.366 -6.909 1.00 0.00 H new ATOM 0 HB2 TRP A 24 7.128 6.957 -6.379 1.00 0.00 H new ATOM 0 HB3 TRP A 24 6.004 7.839 -7.394 1.00 0.00 H new ATOM 0 HD1 TRP A 24 4.963 10.019 -6.383 1.00 0.00 H new ATOM 0 HE1 TRP A 24 4.956 11.166 -4.073 1.00 0.00 H new ATOM 0 HE3 TRP A 24 7.456 6.438 -3.730 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 5.806 10.511 -1.388 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 7.854 6.728 -1.304 1.00 0.00 H new ATOM 0 HH2 TRP A 24 7.033 8.751 -0.124 1.00 0.00 H new ATOM 379 N LYS A 25 4.198 6.393 -4.082 1.00 0.00 N ATOM 380 CA LYS A 25 3.981 5.984 -2.707 1.00 0.00 C ATOM 381 C LYS A 25 3.220 4.650 -2.722 1.00 0.00 C ATOM 382 O LYS A 25 3.457 3.798 -1.870 1.00 0.00 O ATOM 383 CB LYS A 25 3.262 7.111 -1.952 1.00 0.00 C ATOM 384 CG LYS A 25 2.546 6.678 -0.676 1.00 0.00 C ATOM 385 CD LYS A 25 3.574 6.297 0.399 1.00 0.00 C ATOM 386 CE LYS A 25 2.894 6.132 1.760 1.00 0.00 C ATOM 387 NZ LYS A 25 3.857 5.720 2.798 1.00 0.00 N ATOM 0 H LYS A 25 3.754 7.276 -4.333 1.00 0.00 H new ATOM 0 HA LYS A 25 4.916 5.815 -2.172 1.00 0.00 H new ATOM 0 HB2 LYS A 25 3.991 7.881 -1.698 1.00 0.00 H new ATOM 0 HB3 LYS A 25 2.534 7.570 -2.621 1.00 0.00 H new ATOM 0 HG2 LYS A 25 1.911 7.486 -0.313 1.00 0.00 H new ATOM 0 HG3 LYS A 25 1.894 5.830 -0.885 1.00 0.00 H new ATOM 0 HD2 LYS A 25 4.072 5.368 0.120 1.00 0.00 H new ATOM 0 HD3 LYS A 25 4.344 7.066 0.462 1.00 0.00 H new ATOM 0 HE2 LYS A 25 2.425 7.072 2.050 1.00 0.00 H new ATOM 0 HE3 LYS A 25 2.100 5.389 1.684 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 3.618 6.185 3.697 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 3.816 4.688 2.920 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 4.817 5.996 2.510 1.00 0.00 H new ATOM 401 N GLN A 26 2.331 4.461 -3.711 1.00 0.00 N ATOM 402 CA GLN A 26 1.576 3.225 -3.875 1.00 0.00 C ATOM 403 C GLN A 26 2.529 2.058 -4.117 1.00 0.00 C ATOM 404 O GLN A 26 2.519 1.082 -3.369 1.00 0.00 O ATOM 405 CB GLN A 26 0.591 3.311 -5.051 1.00 0.00 C ATOM 406 CG GLN A 26 -0.646 4.164 -4.766 1.00 0.00 C ATOM 407 CD GLN A 26 -1.632 4.116 -5.934 1.00 0.00 C ATOM 408 OE1 GLN A 26 -1.742 3.105 -6.625 1.00 0.00 O ATOM 409 NE2 GLN A 26 -2.354 5.210 -6.164 1.00 0.00 N ATOM 0 H GLN A 26 2.121 5.167 -4.416 1.00 0.00 H new ATOM 0 HA GLN A 26 1.009 3.068 -2.957 1.00 0.00 H new ATOM 0 HB2 GLN A 26 1.110 3.721 -5.917 1.00 0.00 H new ATOM 0 HB3 GLN A 26 0.271 2.304 -5.318 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -1.135 3.809 -3.859 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -0.345 5.196 -4.583 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -2.238 6.032 -5.571 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -3.024 5.227 -6.933 1.00 0.00 H new ATOM 418 N LEU A 27 3.336 2.155 -5.180 1.00 0.00 N ATOM 419 CA LEU A 27 4.231 1.086 -5.595 1.00 0.00 C ATOM 420 C LEU A 27 5.259 0.796 -4.503 1.00 0.00 C ATOM 421 O LEU A 27 5.561 -0.366 -4.234 1.00 0.00 O ATOM 422 CB LEU A 27 4.814 1.428 -6.980 1.00 0.00 C ATOM 423 CG LEU A 27 6.124 2.230 -7.037 1.00 0.00 C ATOM 424 CD1 LEU A 27 7.383 1.367 -6.856 1.00 0.00 C ATOM 425 CD2 LEU A 27 6.228 2.920 -8.403 1.00 0.00 C ATOM 0 H LEU A 27 3.381 2.983 -5.774 1.00 0.00 H new ATOM 0 HA LEU A 27 3.696 0.145 -5.720 1.00 0.00 H new ATOM 0 HB2 LEU A 27 4.973 0.492 -7.515 1.00 0.00 H new ATOM 0 HB3 LEU A 27 4.057 1.986 -7.532 1.00 0.00 H new ATOM 0 HG LEU A 27 6.085 2.941 -6.211 1.00 0.00 H new ATOM 0 HD11 LEU A 27 8.269 2.000 -6.908 1.00 0.00 H new ATOM 0 HD12 LEU A 27 7.348 0.871 -5.886 1.00 0.00 H new ATOM 0 HD13 LEU A 27 7.427 0.617 -7.646 1.00 0.00 H new ATOM 0 HD21 LEU A 27 7.155 3.492 -8.452 1.00 0.00 H new ATOM 0 HD22 LEU A 27 6.223 2.168 -9.192 1.00 0.00 H new ATOM 0 HD23 LEU A 27 5.380 3.592 -8.537 1.00 0.00 H new ATOM 437 N GLN A 28 5.750 1.849 -3.839 1.00 0.00 N ATOM 438 CA GLN A 28 6.667 1.718 -2.720 1.00 0.00 C ATOM 439 C GLN A 28 6.023 0.896 -1.603 1.00 0.00 C ATOM 440 O GLN A 28 6.628 -0.063 -1.137 1.00 0.00 O ATOM 441 CB GLN A 28 7.123 3.089 -2.200 1.00 0.00 C ATOM 442 CG GLN A 28 8.444 2.910 -1.441 1.00 0.00 C ATOM 443 CD GLN A 28 8.818 4.154 -0.645 1.00 0.00 C ATOM 444 OE1 GLN A 28 9.660 4.940 -1.072 1.00 0.00 O ATOM 445 NE2 GLN A 28 8.198 4.324 0.524 1.00 0.00 N ATOM 0 H GLN A 28 5.517 2.815 -4.070 1.00 0.00 H new ATOM 0 HA GLN A 28 7.556 1.194 -3.072 1.00 0.00 H new ATOM 0 HB2 GLN A 28 7.255 3.784 -3.030 1.00 0.00 H new ATOM 0 HB3 GLN A 28 6.365 3.516 -1.544 1.00 0.00 H new ATOM 0 HG2 GLN A 28 8.361 2.059 -0.765 1.00 0.00 H new ATOM 0 HG3 GLN A 28 9.240 2.679 -2.149 1.00 0.00 H new ATOM 0 HE21 GLN A 28 7.505 3.644 0.837 1.00 0.00 H new ATOM 0 HE22 GLN A 28 8.417 5.134 1.104 1.00 0.00 H new ATOM 454 N MET A 29 4.801 1.252 -1.183 1.00 0.00 N ATOM 455 CA MET A 29 4.079 0.528 -0.149 1.00 0.00 C ATOM 456 C MET A 29 3.882 -0.949 -0.484 1.00 0.00 C ATOM 457 O MET A 29 4.013 -1.775 0.415 1.00 0.00 O ATOM 458 CB MET A 29 2.746 1.223 0.130 1.00 0.00 C ATOM 459 CG MET A 29 2.985 2.502 0.935 1.00 0.00 C ATOM 460 SD MET A 29 3.237 2.257 2.716 1.00 0.00 S ATOM 461 CE MET A 29 1.527 2.022 3.264 1.00 0.00 C ATOM 0 H MET A 29 4.292 2.053 -1.557 1.00 0.00 H new ATOM 0 HA MET A 29 4.688 0.546 0.755 1.00 0.00 H new ATOM 0 HB2 MET A 29 2.247 1.462 -0.809 1.00 0.00 H new ATOM 0 HB3 MET A 29 2.085 0.554 0.681 1.00 0.00 H new ATOM 0 HG2 MET A 29 3.858 3.011 0.527 1.00 0.00 H new ATOM 0 HG3 MET A 29 2.133 3.167 0.793 1.00 0.00 H new ATOM 0 HE1 MET A 29 1.509 1.859 4.342 1.00 0.00 H new ATOM 0 HE2 MET A 29 0.942 2.909 3.022 1.00 0.00 H new ATOM 0 HE3 MET A 29 1.099 1.156 2.759 1.00 0.00 H new ATOM 471 N LYS A 30 3.598 -1.301 -1.747 1.00 0.00 N ATOM 472 CA LYS A 30 3.505 -2.704 -2.143 1.00 0.00 C ATOM 473 C LYS A 30 4.814 -3.437 -1.833 1.00 0.00 C ATOM 474 O LYS A 30 4.800 -4.455 -1.143 1.00 0.00 O ATOM 475 CB LYS A 30 3.128 -2.861 -3.622 1.00 0.00 C ATOM 476 CG LYS A 30 1.722 -2.334 -3.930 1.00 0.00 C ATOM 477 CD LYS A 30 1.314 -2.742 -5.352 1.00 0.00 C ATOM 478 CE LYS A 30 0.031 -2.050 -5.828 1.00 0.00 C ATOM 479 NZ LYS A 30 -1.115 -2.303 -4.935 1.00 0.00 N ATOM 0 H LYS A 30 3.431 -0.636 -2.502 1.00 0.00 H new ATOM 0 HA LYS A 30 2.704 -3.156 -1.559 1.00 0.00 H new ATOM 0 HB2 LYS A 30 3.854 -2.329 -4.237 1.00 0.00 H new ATOM 0 HB3 LYS A 30 3.186 -3.914 -3.898 1.00 0.00 H new ATOM 0 HG2 LYS A 30 1.008 -2.732 -3.209 1.00 0.00 H new ATOM 0 HG3 LYS A 30 1.701 -1.249 -3.833 1.00 0.00 H new ATOM 0 HD2 LYS A 30 2.126 -2.504 -6.040 1.00 0.00 H new ATOM 0 HD3 LYS A 30 1.173 -3.822 -5.388 1.00 0.00 H new ATOM 0 HE2 LYS A 30 0.205 -0.976 -5.894 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -0.213 -2.396 -6.833 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -1.952 -1.799 -5.293 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -1.312 -3.324 -4.904 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -0.890 -1.965 -3.978 1.00 0.00 H new ATOM 493 N LYS A 31 5.942 -2.907 -2.322 1.00 0.00 N ATOM 494 CA LYS A 31 7.264 -3.462 -2.077 1.00 0.00 C ATOM 495 C LYS A 31 7.566 -3.565 -0.579 1.00 0.00 C ATOM 496 O LYS A 31 8.076 -4.586 -0.128 1.00 0.00 O ATOM 497 CB LYS A 31 8.321 -2.598 -2.777 1.00 0.00 C ATOM 498 CG LYS A 31 8.150 -2.618 -4.300 1.00 0.00 C ATOM 499 CD LYS A 31 9.144 -1.695 -5.020 1.00 0.00 C ATOM 500 CE LYS A 31 10.614 -1.887 -4.623 1.00 0.00 C ATOM 501 NZ LYS A 31 11.064 -3.282 -4.767 1.00 0.00 N ATOM 0 H LYS A 31 5.954 -2.070 -2.905 1.00 0.00 H new ATOM 0 HA LYS A 31 7.290 -4.473 -2.484 1.00 0.00 H new ATOM 0 HB2 LYS A 31 8.250 -1.572 -2.416 1.00 0.00 H new ATOM 0 HB3 LYS A 31 9.316 -2.959 -2.518 1.00 0.00 H new ATOM 0 HG2 LYS A 31 8.279 -3.638 -4.663 1.00 0.00 H new ATOM 0 HG3 LYS A 31 7.133 -2.317 -4.551 1.00 0.00 H new ATOM 0 HD2 LYS A 31 9.050 -1.853 -6.094 1.00 0.00 H new ATOM 0 HD3 LYS A 31 8.863 -0.660 -4.824 1.00 0.00 H new ATOM 0 HE2 LYS A 31 11.240 -1.242 -5.240 1.00 0.00 H new ATOM 0 HE3 LYS A 31 10.751 -1.570 -3.589 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 12.072 -3.349 -4.518 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 10.510 -3.893 -4.134 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 10.929 -3.591 -5.751 1.00 0.00 H new ATOM 515 N GLU A 32 7.278 -2.502 0.177 1.00 0.00 N ATOM 516 CA GLU A 32 7.651 -2.360 1.577 1.00 0.00 C ATOM 517 C GLU A 32 6.878 -3.345 2.449 1.00 0.00 C ATOM 518 O GLU A 32 7.486 -4.085 3.222 1.00 0.00 O ATOM 519 CB GLU A 32 7.411 -0.910 2.016 1.00 0.00 C ATOM 520 CG GLU A 32 8.584 -0.020 1.595 1.00 0.00 C ATOM 521 CD GLU A 32 8.349 1.432 1.998 1.00 0.00 C ATOM 522 OE1 GLU A 32 7.237 1.933 1.839 1.00 0.00 O ATOM 523 OE2 GLU A 32 9.426 2.092 2.514 1.00 0.00 O ATOM 0 H GLU A 32 6.765 -1.697 -0.183 1.00 0.00 H new ATOM 0 HA GLU A 32 8.709 -2.593 1.697 1.00 0.00 H new ATOM 0 HB2 GLU A 32 6.487 -0.538 1.573 1.00 0.00 H new ATOM 0 HB3 GLU A 32 7.285 -0.868 3.098 1.00 0.00 H new ATOM 0 HG2 GLU A 32 9.503 -0.383 2.055 1.00 0.00 H new ATOM 0 HG3 GLU A 32 8.722 -0.083 0.516 1.00 0.00 H new ATOM 531 N LYS A 33 5.548 -3.378 2.308 1.00 0.00 N ATOM 532 CA LYS A 33 4.704 -4.362 2.976 1.00 0.00 C ATOM 533 C LYS A 33 5.099 -5.779 2.547 1.00 0.00 C ATOM 534 O LYS A 33 4.952 -6.714 3.330 1.00 0.00 O ATOM 535 CB LYS A 33 3.215 -4.073 2.729 1.00 0.00 C ATOM 536 CG LYS A 33 2.617 -3.137 3.793 1.00 0.00 C ATOM 537 CD LYS A 33 3.074 -1.672 3.712 1.00 0.00 C ATOM 538 CE LYS A 33 3.338 -1.071 5.100 1.00 0.00 C ATOM 539 NZ LYS A 33 2.144 -1.071 5.968 1.00 0.00 N ATOM 0 H LYS A 33 5.030 -2.720 1.725 1.00 0.00 H new ATOM 0 HA LYS A 33 4.862 -4.288 4.052 1.00 0.00 H new ATOM 0 HB2 LYS A 33 3.093 -3.624 1.743 1.00 0.00 H new ATOM 0 HB3 LYS A 33 2.661 -5.012 2.722 1.00 0.00 H new ATOM 0 HG2 LYS A 33 1.531 -3.166 3.709 1.00 0.00 H new ATOM 0 HG3 LYS A 33 2.872 -3.526 4.779 1.00 0.00 H new ATOM 0 HD2 LYS A 33 3.982 -1.609 3.112 1.00 0.00 H new ATOM 0 HD3 LYS A 33 2.312 -1.083 3.201 1.00 0.00 H new ATOM 0 HE2 LYS A 33 4.134 -1.634 5.587 1.00 0.00 H new ATOM 0 HE3 LYS A 33 3.696 -0.048 4.984 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 2.411 -0.765 6.925 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 1.434 -0.417 5.581 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 1.745 -2.031 6.010 1.00 0.00 H new ATOM 553 N GLY A 34 5.624 -5.924 1.322 1.00 0.00 N ATOM 554 CA GLY A 34 6.260 -7.136 0.839 1.00 0.00 C ATOM 555 C GLY A 34 7.478 -7.465 1.706 1.00 0.00 C ATOM 556 O GLY A 34 7.365 -8.221 2.669 1.00 0.00 O ATOM 0 H GLY A 34 5.612 -5.176 0.629 1.00 0.00 H new ATOM 0 HA2 GLY A 34 5.551 -7.964 0.863 1.00 0.00 H new ATOM 0 HA3 GLY A 34 6.566 -7.008 -0.199 1.00 0.00 H new ATOM 560 N LEU A 35 8.654 -6.943 1.329 1.00 0.00 N ATOM 561 CA LEU A 35 9.917 -7.219 2.005 1.00 0.00 C ATOM 562 C LEU A 35 10.988 -6.160 1.689 1.00 0.00 C ATOM 563 O LEU A 35 12.176 -6.477 1.690 1.00 0.00 O ATOM 564 CB LEU A 35 10.402 -8.639 1.656 1.00 0.00 C ATOM 565 CG LEU A 35 10.692 -8.849 0.155 1.00 0.00 C ATOM 566 CD1 LEU A 35 11.846 -9.843 -0.009 1.00 0.00 C ATOM 567 CD2 LEU A 35 9.472 -9.390 -0.604 1.00 0.00 C ATOM 0 H LEU A 35 8.749 -6.310 0.535 1.00 0.00 H new ATOM 0 HA LEU A 35 9.743 -7.166 3.080 1.00 0.00 H new ATOM 0 HB2 LEU A 35 11.307 -8.853 2.224 1.00 0.00 H new ATOM 0 HB3 LEU A 35 9.648 -9.359 1.975 1.00 0.00 H new ATOM 0 HG LEU A 35 10.950 -7.876 -0.263 1.00 0.00 H new ATOM 0 HD11 LEU A 35 12.051 -9.991 -1.069 1.00 0.00 H new ATOM 0 HD12 LEU A 35 12.737 -9.450 0.481 1.00 0.00 H new ATOM 0 HD13 LEU A 35 11.573 -10.796 0.444 1.00 0.00 H new ATOM 0 HD21 LEU A 35 9.726 -9.521 -1.656 1.00 0.00 H new ATOM 0 HD22 LEU A 35 9.176 -10.350 -0.180 1.00 0.00 H new ATOM 0 HD23 LEU A 35 8.646 -8.684 -0.516 1.00 0.00 H new ATOM 579 N PHE A 36 10.575 -4.917 1.409 1.00 0.00 N ATOM 580 CA PHE A 36 11.461 -3.813 1.041 1.00 0.00 C ATOM 581 C PHE A 36 11.452 -2.727 2.126 1.00 0.00 C ATOM 582 O PHE A 36 12.106 -1.687 1.900 1.00 0.00 O ATOM 583 CB PHE A 36 11.010 -3.270 -0.323 1.00 0.00 C ATOM 584 CG PHE A 36 12.034 -2.455 -1.088 1.00 0.00 C ATOM 585 CD1 PHE A 36 13.059 -3.107 -1.799 1.00 0.00 C ATOM 586 CD2 PHE A 36 11.951 -1.050 -1.113 1.00 0.00 C ATOM 587 CE1 PHE A 36 13.974 -2.359 -2.560 1.00 0.00 C ATOM 588 CE2 PHE A 36 12.868 -0.303 -1.872 1.00 0.00 C ATOM 589 CZ PHE A 36 13.875 -0.958 -2.602 1.00 0.00 C ATOM 590 OXT PHE A 36 10.790 -2.943 3.165 1.00 0.00 O ATOM 0 H PHE A 36 9.591 -4.648 1.434 1.00 0.00 H new ATOM 0 HA PHE A 36 12.491 -4.161 0.961 1.00 0.00 H new ATOM 0 HB2 PHE A 36 10.708 -4.113 -0.945 1.00 0.00 H new ATOM 0 HB3 PHE A 36 10.125 -2.653 -0.171 1.00 0.00 H new ATOM 0 HD1 PHE A 36 13.143 -4.183 -1.760 1.00 0.00 H new ATOM 0 HD2 PHE A 36 11.181 -0.545 -0.548 1.00 0.00 H new ATOM 0 HE1 PHE A 36 14.754 -2.862 -3.113 1.00 0.00 H new ATOM 0 HE2 PHE A 36 12.799 0.775 -1.894 1.00 0.00 H new ATOM 0 HZ PHE A 36 14.572 -0.385 -3.195 1.00 0.00 H new TER 600 PHE A 36