USER MOD reduce.3.24.130724 H: found=0, std=0, add=288, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 291 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 2 SER OG : rot -79:sc= 0.7 USER MOD Single : A 7 THR OG1 : rot 17:sc= 0.672 USER MOD Single : A 8 GLN : amide:sc= -0.161 X(o=-0.16,f=-0.16) USER MOD Single : A 12 MET CE :methyl 160:sc= 0 (180deg=-0.687) USER MOD Single : A 13 THR OG1 : rot 120:sc= 0.294 USER MOD Single : A 18 SER OG : rot 76:sc= 0.916 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 GLN : amide:sc= -0.441 K(o=-0.44,f=-6.5!) USER MOD Single : A 26 GLN : amide:sc= 0 X(o=0,f=-0.084) USER MOD Single : A 27 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 LYS NZ :NH3+ 177:sc= 0.975 (180deg=0.943) USER MOD Single : A 30 LYS NZ :NH3+ -159:sc= 1.03 (180deg=0.687) USER MOD Single : A 32 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.00482) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 6.002 5.754 -5.657 1.00 0.00 C HETATM 2 O ACE A 0 4.866 5.890 -6.111 1.00 0.00 O HETATM 3 CH3 ACE A 0 7.171 6.512 -6.272 1.00 0.00 C HETATM 0 H1 ACE A 0 7.626 7.154 -5.517 1.00 0.00 H new HETATM 0 H2 ACE A 0 7.912 5.802 -6.639 1.00 0.00 H new HETATM 0 H3 ACE A 0 6.813 7.123 -7.100 1.00 0.00 H new ATOM 7 N LEU A 1 6.285 4.958 -4.619 1.00 0.00 N ATOM 8 CA LEU A 1 5.283 4.165 -3.923 1.00 0.00 C ATOM 9 C LEU A 1 4.490 5.078 -2.984 1.00 0.00 C ATOM 10 O LEU A 1 4.766 5.153 -1.787 1.00 0.00 O ATOM 11 CB LEU A 1 5.962 2.978 -3.215 1.00 0.00 C ATOM 12 CG LEU A 1 5.036 1.863 -2.684 1.00 0.00 C ATOM 13 CD1 LEU A 1 4.262 2.245 -1.416 1.00 0.00 C ATOM 14 CD2 LEU A 1 4.055 1.340 -3.739 1.00 0.00 C ATOM 0 H LEU A 1 7.226 4.850 -4.241 1.00 0.00 H new ATOM 0 HA LEU A 1 4.566 3.731 -4.620 1.00 0.00 H new ATOM 0 HB2 LEU A 1 6.671 2.528 -3.910 1.00 0.00 H new ATOM 0 HB3 LEU A 1 6.540 3.368 -2.377 1.00 0.00 H new ATOM 0 HG LEU A 1 5.728 1.062 -2.423 1.00 0.00 H new ATOM 0 HD11 LEU A 1 3.635 1.409 -1.107 1.00 0.00 H new ATOM 0 HD12 LEU A 1 4.965 2.485 -0.619 1.00 0.00 H new ATOM 0 HD13 LEU A 1 3.635 3.113 -1.620 1.00 0.00 H new ATOM 0 HD21 LEU A 1 3.433 0.559 -3.302 1.00 0.00 H new ATOM 0 HD22 LEU A 1 3.422 2.157 -4.084 1.00 0.00 H new ATOM 0 HD23 LEU A 1 4.612 0.932 -4.583 1.00 0.00 H new ATOM 26 N SER A 2 3.497 5.775 -3.545 1.00 0.00 N ATOM 27 CA SER A 2 2.501 6.528 -2.802 1.00 0.00 C ATOM 28 C SER A 2 1.439 5.572 -2.252 1.00 0.00 C ATOM 29 O SER A 2 1.431 4.388 -2.584 1.00 0.00 O ATOM 30 CB SER A 2 1.866 7.564 -3.735 1.00 0.00 C ATOM 31 OG SER A 2 1.162 6.919 -4.778 1.00 0.00 O ATOM 0 H SER A 2 3.367 5.828 -4.555 1.00 0.00 H new ATOM 0 HA SER A 2 2.967 7.043 -1.962 1.00 0.00 H new ATOM 0 HB2 SER A 2 1.188 8.204 -3.171 1.00 0.00 H new ATOM 0 HB3 SER A 2 2.639 8.209 -4.153 1.00 0.00 H new ATOM 0 HG SER A 2 1.795 6.620 -5.464 1.00 0.00 H new ATOM 37 N ILE A 3 0.512 6.095 -1.442 1.00 0.00 N ATOM 38 CA ILE A 3 -0.631 5.350 -0.942 1.00 0.00 C ATOM 39 C ILE A 3 -1.457 4.812 -2.121 1.00 0.00 C ATOM 40 O ILE A 3 -1.973 3.699 -2.053 1.00 0.00 O ATOM 41 CB ILE A 3 -1.435 6.261 0.020 1.00 0.00 C ATOM 42 CG1 ILE A 3 -1.186 5.736 1.441 1.00 0.00 C ATOM 43 CG2 ILE A 3 -2.944 6.298 -0.278 1.00 0.00 C ATOM 44 CD1 ILE A 3 -1.925 6.499 2.543 1.00 0.00 C ATOM 0 H ILE A 3 0.542 7.061 -1.116 1.00 0.00 H new ATOM 0 HA ILE A 3 -0.317 4.476 -0.371 1.00 0.00 H new ATOM 0 HB ILE A 3 -1.095 7.289 -0.106 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -1.481 4.688 1.483 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -0.116 5.775 1.646 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -3.440 6.956 0.436 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -3.106 6.672 -1.289 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -3.357 5.293 -0.192 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -1.689 6.058 3.512 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -1.613 7.543 2.534 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -2.999 6.439 2.369 1.00 0.00 H new ATOM 56 N GLU A 4 -1.565 5.591 -3.207 1.00 0.00 N ATOM 57 CA GLU A 4 -2.300 5.202 -4.400 1.00 0.00 C ATOM 58 C GLU A 4 -1.602 4.028 -5.087 1.00 0.00 C ATOM 59 O GLU A 4 -2.242 3.023 -5.394 1.00 0.00 O ATOM 60 CB GLU A 4 -2.421 6.399 -5.352 1.00 0.00 C ATOM 61 CG GLU A 4 -3.563 7.324 -4.920 1.00 0.00 C ATOM 62 CD GLU A 4 -3.702 8.512 -5.868 1.00 0.00 C ATOM 63 OE1 GLU A 4 -4.636 8.541 -6.667 1.00 0.00 O ATOM 64 OE2 GLU A 4 -2.750 9.482 -5.753 1.00 0.00 O ATOM 0 H GLU A 4 -1.138 6.515 -3.274 1.00 0.00 H new ATOM 0 HA GLU A 4 -3.303 4.884 -4.117 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -1.483 6.954 -5.367 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -2.598 6.045 -6.368 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -4.498 6.764 -4.895 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -3.380 7.683 -3.907 1.00 0.00 H new ATOM 72 N ASP A 5 -0.288 4.146 -5.316 1.00 0.00 N ATOM 73 CA ASP A 5 0.498 3.074 -5.913 1.00 0.00 C ATOM 74 C ASP A 5 0.403 1.808 -5.058 1.00 0.00 C ATOM 75 O ASP A 5 0.281 0.716 -5.606 1.00 0.00 O ATOM 76 CB ASP A 5 1.959 3.508 -6.079 1.00 0.00 C ATOM 77 CG ASP A 5 2.166 4.342 -7.340 1.00 0.00 C ATOM 78 OD1 ASP A 5 2.543 3.790 -8.371 1.00 0.00 O ATOM 79 OD2 ASP A 5 1.910 5.676 -7.225 1.00 0.00 O ATOM 0 H ASP A 5 0.251 4.983 -5.093 1.00 0.00 H new ATOM 0 HA ASP A 5 0.094 2.854 -6.901 1.00 0.00 H new ATOM 0 HB2 ASP A 5 2.267 4.085 -5.207 1.00 0.00 H new ATOM 0 HB3 ASP A 5 2.597 2.625 -6.119 1.00 0.00 H new ATOM 85 N PHE A 6 0.430 1.954 -3.726 1.00 0.00 N ATOM 86 CA PHE A 6 0.289 0.843 -2.797 1.00 0.00 C ATOM 87 C PHE A 6 -1.020 0.092 -3.045 1.00 0.00 C ATOM 88 O PHE A 6 -0.991 -1.100 -3.339 1.00 0.00 O ATOM 89 CB PHE A 6 0.376 1.323 -1.340 1.00 0.00 C ATOM 90 CG PHE A 6 0.203 0.186 -0.357 1.00 0.00 C ATOM 91 CD1 PHE A 6 1.307 -0.606 0.011 1.00 0.00 C ATOM 92 CD2 PHE A 6 -1.045 -0.031 0.254 1.00 0.00 C ATOM 93 CE1 PHE A 6 1.212 -1.474 1.109 1.00 0.00 C ATOM 94 CE2 PHE A 6 -1.147 -0.928 1.328 1.00 0.00 C ATOM 95 CZ PHE A 6 -0.006 -1.603 1.793 1.00 0.00 C ATOM 0 H PHE A 6 0.552 2.857 -3.267 1.00 0.00 H new ATOM 0 HA PHE A 6 1.116 0.154 -2.971 1.00 0.00 H new ATOM 0 HB2 PHE A 6 1.341 1.803 -1.173 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -0.390 2.077 -1.160 1.00 0.00 H new ATOM 0 HD1 PHE A 6 2.227 -0.545 -0.552 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -1.921 0.491 -0.102 1.00 0.00 H new ATOM 0 HE1 PHE A 6 2.074 -2.041 1.427 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -2.104 -1.100 1.798 1.00 0.00 H new ATOM 0 HZ PHE A 6 -0.067 -2.221 2.677 1.00 0.00 H new ATOM 105 N THR A 7 -2.162 0.782 -2.923 1.00 0.00 N ATOM 106 CA THR A 7 -3.479 0.190 -3.047 1.00 0.00 C ATOM 107 C THR A 7 -3.659 -0.508 -4.393 1.00 0.00 C ATOM 108 O THR A 7 -4.167 -1.625 -4.435 1.00 0.00 O ATOM 109 CB THR A 7 -4.534 1.283 -2.838 1.00 0.00 C ATOM 110 OG1 THR A 7 -4.197 2.477 -3.514 1.00 0.00 O ATOM 111 CG2 THR A 7 -4.724 1.607 -1.355 1.00 0.00 C ATOM 0 H THR A 7 -2.185 1.784 -2.732 1.00 0.00 H new ATOM 0 HA THR A 7 -3.598 -0.579 -2.283 1.00 0.00 H new ATOM 0 HB THR A 7 -5.462 0.885 -3.248 1.00 0.00 H new ATOM 0 HG1 THR A 7 -3.508 2.290 -4.185 1.00 0.00 H new ATOM 0 HG21 THR A 7 -5.479 2.386 -1.247 1.00 0.00 H new ATOM 0 HG22 THR A 7 -5.048 0.711 -0.825 1.00 0.00 H new ATOM 0 HG23 THR A 7 -3.780 1.955 -0.935 1.00 0.00 H new ATOM 119 N GLN A 8 -3.233 0.137 -5.484 1.00 0.00 N ATOM 120 CA GLN A 8 -3.313 -0.437 -6.819 1.00 0.00 C ATOM 121 C GLN A 8 -2.435 -1.686 -6.951 1.00 0.00 C ATOM 122 O GLN A 8 -2.878 -2.685 -7.513 1.00 0.00 O ATOM 123 CB GLN A 8 -2.933 0.617 -7.869 1.00 0.00 C ATOM 124 CG GLN A 8 -3.954 1.761 -7.955 1.00 0.00 C ATOM 125 CD GLN A 8 -5.334 1.281 -8.396 1.00 0.00 C ATOM 126 OE1 GLN A 8 -6.277 1.287 -7.609 1.00 0.00 O ATOM 127 NE2 GLN A 8 -5.456 0.861 -9.657 1.00 0.00 N ATOM 0 H GLN A 8 -2.824 1.071 -5.460 1.00 0.00 H new ATOM 0 HA GLN A 8 -4.343 -0.750 -6.992 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -1.953 1.028 -7.628 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -2.847 0.138 -8.844 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -4.035 2.245 -6.982 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -3.593 2.514 -8.656 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -4.647 0.872 -10.279 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -6.358 0.529 -9.999 1.00 0.00 H new ATOM 136 N ALA A 9 -1.197 -1.632 -6.447 1.00 0.00 N ATOM 137 CA ALA A 9 -0.233 -2.715 -6.597 1.00 0.00 C ATOM 138 C ALA A 9 -0.617 -3.947 -5.770 1.00 0.00 C ATOM 139 O ALA A 9 -0.372 -5.071 -6.206 1.00 0.00 O ATOM 140 CB ALA A 9 1.171 -2.228 -6.224 1.00 0.00 C ATOM 0 H ALA A 9 -0.840 -0.833 -5.924 1.00 0.00 H new ATOM 0 HA ALA A 9 -0.238 -3.019 -7.644 1.00 0.00 H new ATOM 0 HB1 ALA A 9 1.882 -3.046 -6.340 1.00 0.00 H new ATOM 0 HB2 ALA A 9 1.456 -1.404 -6.878 1.00 0.00 H new ATOM 0 HB3 ALA A 9 1.175 -1.888 -5.188 1.00 0.00 H new ATOM 146 N PHE A 10 -1.199 -3.742 -4.580 1.00 0.00 N ATOM 147 CA PHE A 10 -1.513 -4.817 -3.645 1.00 0.00 C ATOM 148 C PHE A 10 -2.945 -5.321 -3.792 1.00 0.00 C ATOM 149 O PHE A 10 -3.185 -6.523 -3.684 1.00 0.00 O ATOM 150 CB PHE A 10 -1.276 -4.363 -2.196 1.00 0.00 C ATOM 151 CG PHE A 10 -0.144 -5.100 -1.515 1.00 0.00 C ATOM 152 CD1 PHE A 10 -0.296 -6.449 -1.146 1.00 0.00 C ATOM 153 CD2 PHE A 10 1.068 -4.439 -1.266 1.00 0.00 C ATOM 154 CE1 PHE A 10 0.775 -7.141 -0.553 1.00 0.00 C ATOM 155 CE2 PHE A 10 2.120 -5.116 -0.633 1.00 0.00 C ATOM 156 CZ PHE A 10 1.989 -6.476 -0.310 1.00 0.00 C ATOM 0 H PHE A 10 -1.465 -2.817 -4.242 1.00 0.00 H new ATOM 0 HA PHE A 10 -0.843 -5.642 -3.887 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -1.061 -3.294 -2.188 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -2.192 -4.508 -1.623 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -1.235 -6.953 -1.318 1.00 0.00 H new ATOM 0 HD2 PHE A 10 1.191 -3.408 -1.562 1.00 0.00 H new ATOM 0 HE1 PHE A 10 0.665 -8.181 -0.285 1.00 0.00 H new ATOM 0 HE2 PHE A 10 3.033 -4.590 -0.393 1.00 0.00 H new ATOM 0 HZ PHE A 10 2.820 -7.011 0.125 1.00 0.00 H new ATOM 166 N GLY A 11 -3.894 -4.401 -3.977 1.00 0.00 N ATOM 167 CA GLY A 11 -5.314 -4.708 -3.898 1.00 0.00 C ATOM 168 C GLY A 11 -5.746 -4.828 -2.430 1.00 0.00 C ATOM 169 O GLY A 11 -6.692 -5.551 -2.126 1.00 0.00 O ATOM 0 H GLY A 11 -3.694 -3.423 -4.186 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -5.891 -3.927 -4.392 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -5.523 -5.640 -4.424 1.00 0.00 H new ATOM 173 N MET A 12 -5.035 -4.136 -1.527 1.00 0.00 N ATOM 174 CA MET A 12 -5.284 -4.101 -0.091 1.00 0.00 C ATOM 175 C MET A 12 -5.091 -2.671 0.395 1.00 0.00 C ATOM 176 O MET A 12 -4.480 -1.843 -0.278 1.00 0.00 O ATOM 177 CB MET A 12 -4.333 -5.070 0.626 1.00 0.00 C ATOM 178 CG MET A 12 -4.500 -5.198 2.142 1.00 0.00 C ATOM 179 SD MET A 12 -3.722 -6.647 2.919 1.00 0.00 S ATOM 180 CE MET A 12 -2.113 -6.734 2.083 1.00 0.00 C ATOM 0 H MET A 12 -4.236 -3.562 -1.797 1.00 0.00 H new ATOM 0 HA MET A 12 -6.304 -4.417 0.130 1.00 0.00 H new ATOM 0 HB2 MET A 12 -4.458 -6.059 0.185 1.00 0.00 H new ATOM 0 HB3 MET A 12 -3.309 -4.757 0.421 1.00 0.00 H new ATOM 0 HG2 MET A 12 -4.093 -4.300 2.608 1.00 0.00 H new ATOM 0 HG3 MET A 12 -5.566 -5.220 2.368 1.00 0.00 H new ATOM 0 HE1 MET A 12 -1.421 -7.322 2.686 1.00 0.00 H new ATOM 0 HE2 MET A 12 -2.235 -7.205 1.107 1.00 0.00 H new ATOM 0 HE3 MET A 12 -1.716 -5.727 1.953 1.00 0.00 H new ATOM 190 N THR A 13 -5.623 -2.408 1.585 1.00 0.00 N ATOM 191 CA THR A 13 -5.559 -1.119 2.262 1.00 0.00 C ATOM 192 C THR A 13 -4.276 -0.983 3.080 1.00 0.00 C ATOM 193 O THR A 13 -3.811 -1.959 3.669 1.00 0.00 O ATOM 194 CB THR A 13 -6.835 -0.860 3.098 1.00 0.00 C ATOM 195 OG1 THR A 13 -6.523 -0.347 4.368 1.00 0.00 O ATOM 196 CG2 THR A 13 -7.701 -2.097 3.364 1.00 0.00 C ATOM 0 H THR A 13 -6.128 -3.112 2.123 1.00 0.00 H new ATOM 0 HA THR A 13 -5.523 -0.338 1.502 1.00 0.00 H new ATOM 0 HB THR A 13 -7.391 -0.157 2.478 1.00 0.00 H new ATOM 0 HG1 THR A 13 -6.938 0.534 4.476 1.00 0.00 H new ATOM 0 HG21 THR A 13 -8.570 -1.812 3.957 1.00 0.00 H new ATOM 0 HG22 THR A 13 -8.032 -2.521 2.416 1.00 0.00 H new ATOM 0 HG23 THR A 13 -7.118 -2.839 3.909 1.00 0.00 H new ATOM 204 N PRO A 14 -3.712 0.235 3.157 1.00 0.00 N ATOM 205 CA PRO A 14 -2.602 0.532 4.039 1.00 0.00 C ATOM 206 C PRO A 14 -3.019 0.388 5.507 1.00 0.00 C ATOM 207 O PRO A 14 -2.151 0.182 6.351 1.00 0.00 O ATOM 208 CB PRO A 14 -2.166 1.957 3.694 1.00 0.00 C ATOM 209 CG PRO A 14 -3.449 2.606 3.182 1.00 0.00 C ATOM 210 CD PRO A 14 -4.180 1.448 2.504 1.00 0.00 C ATOM 0 HA PRO A 14 -1.774 -0.164 3.903 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -1.772 2.479 4.566 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -1.382 1.965 2.937 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -4.037 3.032 3.995 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -3.239 3.415 2.482 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -5.260 1.555 2.609 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -3.964 1.423 1.436 1.00 0.00 H new ATOM 218 N ALA A 15 -4.324 0.458 5.823 1.00 0.00 N ATOM 219 CA ALA A 15 -4.797 0.236 7.187 1.00 0.00 C ATOM 220 C ALA A 15 -4.671 -1.245 7.557 1.00 0.00 C ATOM 221 O ALA A 15 -4.136 -1.570 8.616 1.00 0.00 O ATOM 222 CB ALA A 15 -6.231 0.742 7.365 1.00 0.00 C ATOM 0 H ALA A 15 -5.062 0.666 5.150 1.00 0.00 H new ATOM 0 HA ALA A 15 -4.169 0.809 7.869 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -6.555 0.563 8.390 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -6.269 1.811 7.154 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -6.891 0.213 6.678 1.00 0.00 H new ATOM 228 N ALA A 16 -5.126 -2.141 6.666 1.00 0.00 N ATOM 229 CA ALA A 16 -4.927 -3.580 6.811 1.00 0.00 C ATOM 230 C ALA A 16 -3.442 -3.900 6.965 1.00 0.00 C ATOM 231 O ALA A 16 -3.060 -4.715 7.802 1.00 0.00 O ATOM 232 CB ALA A 16 -5.498 -4.329 5.601 1.00 0.00 C ATOM 0 H ALA A 16 -5.642 -1.881 5.826 1.00 0.00 H new ATOM 0 HA ALA A 16 -5.455 -3.907 7.707 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -5.340 -5.400 5.728 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -6.566 -4.127 5.519 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -4.995 -3.993 4.694 1.00 0.00 H new ATOM 238 N PHE A 17 -2.611 -3.233 6.161 1.00 0.00 N ATOM 239 CA PHE A 17 -1.168 -3.375 6.204 1.00 0.00 C ATOM 240 C PHE A 17 -0.626 -2.974 7.580 1.00 0.00 C ATOM 241 O PHE A 17 0.136 -3.728 8.181 1.00 0.00 O ATOM 242 CB PHE A 17 -0.556 -2.540 5.065 1.00 0.00 C ATOM 243 CG PHE A 17 0.526 -3.232 4.268 1.00 0.00 C ATOM 244 CD1 PHE A 17 0.272 -4.500 3.717 1.00 0.00 C ATOM 245 CD2 PHE A 17 1.758 -2.597 4.027 1.00 0.00 C ATOM 246 CE1 PHE A 17 1.232 -5.121 2.905 1.00 0.00 C ATOM 247 CE2 PHE A 17 2.754 -3.261 3.292 1.00 0.00 C ATOM 248 CZ PHE A 17 2.487 -4.521 2.731 1.00 0.00 C ATOM 0 H PHE A 17 -2.934 -2.572 5.455 1.00 0.00 H new ATOM 0 HA PHE A 17 -0.887 -4.418 6.056 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -1.354 -2.245 4.384 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -0.143 -1.624 5.489 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -0.665 -4.997 3.920 1.00 0.00 H new ATOM 0 HD2 PHE A 17 1.938 -1.602 4.406 1.00 0.00 H new ATOM 0 HE1 PHE A 17 1.006 -6.057 2.416 1.00 0.00 H new ATOM 0 HE2 PHE A 17 3.723 -2.804 3.158 1.00 0.00 H new ATOM 0 HZ PHE A 17 3.252 -5.030 2.163 1.00 0.00 H new ATOM 258 N SER A 18 -1.048 -1.807 8.082 1.00 0.00 N ATOM 259 CA SER A 18 -0.581 -1.221 9.333 1.00 0.00 C ATOM 260 C SER A 18 -0.877 -2.111 10.539 1.00 0.00 C ATOM 261 O SER A 18 -0.132 -2.071 11.515 1.00 0.00 O ATOM 262 CB SER A 18 -1.174 0.177 9.533 1.00 0.00 C ATOM 263 OG SER A 18 -0.652 1.065 8.568 1.00 0.00 O ATOM 0 H SER A 18 -1.745 -1.231 7.610 1.00 0.00 H new ATOM 0 HA SER A 18 0.503 -1.135 9.258 1.00 0.00 H new ATOM 0 HB2 SER A 18 -2.260 0.135 9.451 1.00 0.00 H new ATOM 0 HB3 SER A 18 -0.943 0.539 10.535 1.00 0.00 H new ATOM 0 HG SER A 18 -1.076 0.893 7.701 1.00 0.00 H new ATOM 269 N ALA A 19 -1.947 -2.913 10.470 1.00 0.00 N ATOM 270 CA ALA A 19 -2.303 -3.860 11.516 1.00 0.00 C ATOM 271 C ALA A 19 -1.178 -4.864 11.796 1.00 0.00 C ATOM 272 O ALA A 19 -1.031 -5.304 12.935 1.00 0.00 O ATOM 273 CB ALA A 19 -3.590 -4.591 11.133 1.00 0.00 C ATOM 0 H ALA A 19 -2.590 -2.917 9.678 1.00 0.00 H new ATOM 0 HA ALA A 19 -2.462 -3.297 12.435 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -3.854 -5.299 11.918 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -4.396 -3.868 11.011 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -3.439 -5.128 10.196 1.00 0.00 H new ATOM 279 N LEU A 20 -0.385 -5.227 10.777 1.00 0.00 N ATOM 280 CA LEU A 20 0.722 -6.165 10.955 1.00 0.00 C ATOM 281 C LEU A 20 1.920 -5.434 11.572 1.00 0.00 C ATOM 282 O LEU A 20 2.031 -4.220 11.402 1.00 0.00 O ATOM 283 CB LEU A 20 1.178 -6.767 9.614 1.00 0.00 C ATOM 284 CG LEU A 20 0.079 -7.091 8.591 1.00 0.00 C ATOM 285 CD1 LEU A 20 0.757 -7.471 7.270 1.00 0.00 C ATOM 286 CD2 LEU A 20 -0.819 -8.230 9.081 1.00 0.00 C ATOM 0 H LEU A 20 -0.494 -4.883 9.823 1.00 0.00 H new ATOM 0 HA LEU A 20 0.369 -6.966 11.605 1.00 0.00 H new ATOM 0 HB2 LEU A 20 1.879 -6.073 9.151 1.00 0.00 H new ATOM 0 HB3 LEU A 20 1.729 -7.684 9.823 1.00 0.00 H new ATOM 0 HG LEU A 20 -0.559 -6.218 8.452 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -0.003 -7.706 6.525 1.00 0.00 H new ATOM 0 HD12 LEU A 20 1.363 -6.636 6.919 1.00 0.00 H new ATOM 0 HD13 LEU A 20 1.394 -8.342 7.425 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -1.586 -8.435 8.335 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -0.218 -9.125 9.239 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -1.293 -7.942 10.019 1.00 0.00 H new ATOM 298 N PRO A 21 2.854 -6.136 12.236 1.00 0.00 N ATOM 299 CA PRO A 21 4.123 -5.550 12.635 1.00 0.00 C ATOM 300 C PRO A 21 4.852 -4.990 11.413 1.00 0.00 C ATOM 301 O PRO A 21 4.844 -5.595 10.340 1.00 0.00 O ATOM 302 CB PRO A 21 4.935 -6.664 13.299 1.00 0.00 C ATOM 303 CG PRO A 21 4.221 -7.951 12.889 1.00 0.00 C ATOM 304 CD PRO A 21 2.772 -7.512 12.689 1.00 0.00 C ATOM 0 HA PRO A 21 3.977 -4.721 13.328 1.00 0.00 H new ATOM 0 HB2 PRO A 21 5.970 -6.658 12.958 1.00 0.00 H new ATOM 0 HB3 PRO A 21 4.955 -6.549 14.383 1.00 0.00 H new ATOM 0 HG2 PRO A 21 4.643 -8.369 11.975 1.00 0.00 H new ATOM 0 HG3 PRO A 21 4.305 -8.718 13.659 1.00 0.00 H new ATOM 0 HD2 PRO A 21 2.268 -8.140 11.954 1.00 0.00 H new ATOM 0 HD3 PRO A 21 2.205 -7.589 13.617 1.00 0.00 H new ATOM 312 N ARG A 22 5.462 -3.815 11.597 1.00 0.00 N ATOM 313 CA ARG A 22 6.056 -3.010 10.541 1.00 0.00 C ATOM 314 C ARG A 22 7.107 -3.778 9.739 1.00 0.00 C ATOM 315 O ARG A 22 7.222 -3.563 8.534 1.00 0.00 O ATOM 316 CB ARG A 22 6.644 -1.740 11.171 1.00 0.00 C ATOM 317 CG ARG A 22 7.074 -0.693 10.133 1.00 0.00 C ATOM 318 CD ARG A 22 6.219 0.579 10.207 1.00 0.00 C ATOM 319 NE ARG A 22 4.811 0.340 9.843 1.00 0.00 N ATOM 320 CZ ARG A 22 3.792 1.170 10.138 1.00 0.00 C ATOM 321 NH1 ARG A 22 3.994 2.282 10.859 1.00 0.00 N ATOM 322 NH2 ARG A 22 2.557 0.892 9.701 1.00 0.00 N ATOM 0 H ARG A 22 5.556 -3.389 12.519 1.00 0.00 H new ATOM 0 HA ARG A 22 5.280 -2.743 9.824 1.00 0.00 H new ATOM 0 HB2 ARG A 22 5.905 -1.298 11.839 1.00 0.00 H new ATOM 0 HB3 ARG A 22 7.505 -2.011 11.783 1.00 0.00 H new ATOM 0 HG2 ARG A 22 8.121 -0.435 10.291 1.00 0.00 H new ATOM 0 HG3 ARG A 22 6.999 -1.122 9.134 1.00 0.00 H new ATOM 0 HD2 ARG A 22 6.265 0.984 11.218 1.00 0.00 H new ATOM 0 HD3 ARG A 22 6.639 1.333 9.542 1.00 0.00 H new ATOM 0 HE ARG A 22 4.593 -0.515 9.331 1.00 0.00 H new ATOM 0 HH11 ARG A 22 4.930 2.510 11.193 1.00 0.00 H new ATOM 0 HH12 ARG A 22 3.211 2.900 11.074 1.00 0.00 H new ATOM 0 HH21 ARG A 22 2.389 0.053 9.146 1.00 0.00 H new ATOM 0 HH22 ARG A 22 1.784 1.519 9.923 1.00 0.00 H new ATOM 336 N TRP A 23 7.869 -4.672 10.380 1.00 0.00 N ATOM 337 CA TRP A 23 8.882 -5.452 9.678 1.00 0.00 C ATOM 338 C TRP A 23 8.238 -6.360 8.627 1.00 0.00 C ATOM 339 O TRP A 23 8.701 -6.424 7.490 1.00 0.00 O ATOM 340 CB TRP A 23 9.747 -6.232 10.680 1.00 0.00 C ATOM 341 CG TRP A 23 9.169 -7.526 11.176 1.00 0.00 C ATOM 342 CD1 TRP A 23 8.512 -7.688 12.343 1.00 0.00 C ATOM 343 CD2 TRP A 23 9.142 -8.834 10.522 1.00 0.00 C ATOM 344 NE1 TRP A 23 8.030 -8.976 12.440 1.00 0.00 N ATOM 345 CE2 TRP A 23 8.373 -9.722 11.331 1.00 0.00 C ATOM 346 CE3 TRP A 23 9.631 -9.346 9.298 1.00 0.00 C ATOM 347 CZ2 TRP A 23 8.093 -11.041 10.943 1.00 0.00 C ATOM 348 CZ3 TRP A 23 9.363 -10.670 8.904 1.00 0.00 C ATOM 349 CH2 TRP A 23 8.591 -11.515 9.720 1.00 0.00 C ATOM 0 H TRP A 23 7.800 -4.869 11.378 1.00 0.00 H new ATOM 0 HA TRP A 23 9.545 -4.773 9.142 1.00 0.00 H new ATOM 0 HB2 TRP A 23 10.710 -6.441 10.214 1.00 0.00 H new ATOM 0 HB3 TRP A 23 9.942 -5.590 11.539 1.00 0.00 H new ATOM 0 HD1 TRP A 23 8.383 -6.921 13.092 1.00 0.00 H new ATOM 0 HE1 TRP A 23 7.490 -9.331 13.229 1.00 0.00 H new ATOM 0 HE3 TRP A 23 10.220 -8.710 8.654 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 7.501 -11.684 11.578 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 9.753 -11.040 7.967 1.00 0.00 H new ATOM 0 HH2 TRP A 23 8.382 -12.527 9.406 1.00 0.00 H new ATOM 360 N LYS A 24 7.169 -7.061 9.025 1.00 0.00 N ATOM 361 CA LYS A 24 6.520 -8.073 8.213 1.00 0.00 C ATOM 362 C LYS A 24 5.882 -7.410 7.013 1.00 0.00 C ATOM 363 O LYS A 24 6.199 -7.732 5.874 1.00 0.00 O ATOM 364 CB LYS A 24 5.479 -8.819 9.055 1.00 0.00 C ATOM 365 CG LYS A 24 5.049 -10.118 8.367 1.00 0.00 C ATOM 366 CD LYS A 24 4.141 -10.965 9.265 1.00 0.00 C ATOM 367 CE LYS A 24 2.900 -10.182 9.705 1.00 0.00 C ATOM 368 NZ LYS A 24 1.919 -11.049 10.379 1.00 0.00 N ATOM 0 H LYS A 24 6.731 -6.931 9.937 1.00 0.00 H new ATOM 0 HA LYS A 24 7.252 -8.800 7.860 1.00 0.00 H new ATOM 0 HB2 LYS A 24 5.893 -9.043 10.038 1.00 0.00 H new ATOM 0 HB3 LYS A 24 4.609 -8.182 9.214 1.00 0.00 H new ATOM 0 HG2 LYS A 24 4.526 -9.882 7.440 1.00 0.00 H new ATOM 0 HG3 LYS A 24 5.933 -10.695 8.096 1.00 0.00 H new ATOM 0 HD2 LYS A 24 3.835 -11.864 8.730 1.00 0.00 H new ATOM 0 HD3 LYS A 24 4.698 -11.291 10.144 1.00 0.00 H new ATOM 0 HE2 LYS A 24 3.197 -9.377 10.378 1.00 0.00 H new ATOM 0 HE3 LYS A 24 2.437 -9.716 8.835 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 1.093 -10.484 10.662 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 1.617 -11.802 9.729 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 2.353 -11.474 11.223 1.00 0.00 H new ATOM 382 N GLN A 25 5.014 -6.453 7.325 1.00 0.00 N ATOM 383 CA GLN A 25 4.384 -5.494 6.452 1.00 0.00 C ATOM 384 C GLN A 25 5.330 -5.061 5.330 1.00 0.00 C ATOM 385 O GLN A 25 5.014 -5.233 4.155 1.00 0.00 O ATOM 386 CB GLN A 25 4.004 -4.356 7.395 1.00 0.00 C ATOM 387 CG GLN A 25 3.125 -3.256 6.828 1.00 0.00 C ATOM 388 CD GLN A 25 2.853 -2.207 7.903 1.00 0.00 C ATOM 389 OE1 GLN A 25 2.915 -1.013 7.629 1.00 0.00 O ATOM 390 NE2 GLN A 25 2.576 -2.641 9.139 1.00 0.00 N ATOM 0 H GLN A 25 4.711 -6.325 8.291 1.00 0.00 H new ATOM 0 HA GLN A 25 3.515 -5.886 5.924 1.00 0.00 H new ATOM 0 HB2 GLN A 25 3.494 -4.786 8.257 1.00 0.00 H new ATOM 0 HB3 GLN A 25 4.923 -3.900 7.763 1.00 0.00 H new ATOM 0 HG2 GLN A 25 3.613 -2.793 5.970 1.00 0.00 H new ATOM 0 HG3 GLN A 25 2.185 -3.677 6.471 1.00 0.00 H new ATOM 0 HE21 GLN A 25 2.533 -3.642 9.330 1.00 0.00 H new ATOM 0 HE22 GLN A 25 2.408 -1.971 9.889 1.00 0.00 H new ATOM 399 N GLN A 26 6.509 -4.533 5.683 1.00 0.00 N ATOM 400 CA GLN A 26 7.438 -3.998 4.713 1.00 0.00 C ATOM 401 C GLN A 26 7.996 -5.148 3.871 1.00 0.00 C ATOM 402 O GLN A 26 8.080 -5.028 2.653 1.00 0.00 O ATOM 403 CB GLN A 26 8.563 -3.264 5.457 1.00 0.00 C ATOM 404 CG GLN A 26 8.437 -1.771 5.166 1.00 0.00 C ATOM 405 CD GLN A 26 9.660 -0.984 5.625 1.00 0.00 C ATOM 406 OE1 GLN A 26 10.347 -0.370 4.813 1.00 0.00 O ATOM 407 NE2 GLN A 26 9.932 -0.999 6.931 1.00 0.00 N ATOM 0 H GLN A 26 6.833 -4.471 6.648 1.00 0.00 H new ATOM 0 HA GLN A 26 6.939 -3.292 4.049 1.00 0.00 H new ATOM 0 HB2 GLN A 26 8.493 -3.449 6.529 1.00 0.00 H new ATOM 0 HB3 GLN A 26 9.536 -3.633 5.133 1.00 0.00 H new ATOM 0 HG2 GLN A 26 8.294 -1.623 4.096 1.00 0.00 H new ATOM 0 HG3 GLN A 26 7.549 -1.380 5.663 1.00 0.00 H new ATOM 0 HE21 GLN A 26 9.334 -1.523 7.570 1.00 0.00 H new ATOM 0 HE22 GLN A 26 10.738 -0.487 7.290 1.00 0.00 H new ATOM 416 N ASN A 27 8.357 -6.267 4.515 1.00 0.00 N ATOM 417 CA ASN A 27 8.831 -7.467 3.848 1.00 0.00 C ATOM 418 C ASN A 27 7.821 -7.997 2.821 1.00 0.00 C ATOM 419 O ASN A 27 8.249 -8.480 1.779 1.00 0.00 O ATOM 420 CB ASN A 27 9.227 -8.530 4.882 1.00 0.00 C ATOM 421 CG ASN A 27 9.837 -9.757 4.211 1.00 0.00 C ATOM 422 OD1 ASN A 27 10.938 -9.688 3.670 1.00 0.00 O ATOM 423 ND2 ASN A 27 9.124 -10.883 4.239 1.00 0.00 N ATOM 0 H ASN A 27 8.324 -6.355 5.531 1.00 0.00 H new ATOM 0 HA ASN A 27 9.723 -7.207 3.278 1.00 0.00 H new ATOM 0 HB2 ASN A 27 9.942 -8.106 5.587 1.00 0.00 H new ATOM 0 HB3 ASN A 27 8.349 -8.826 5.457 1.00 0.00 H new ATOM 0 HD21 ASN A 27 9.489 -11.729 3.801 1.00 0.00 H new ATOM 0 HD22 ASN A 27 8.214 -10.899 4.699 1.00 0.00 H new ATOM 430 N LEU A 28 6.503 -7.891 3.063 1.00 0.00 N ATOM 431 CA LEU A 28 5.505 -8.283 2.066 1.00 0.00 C ATOM 432 C LEU A 28 5.737 -7.483 0.780 1.00 0.00 C ATOM 433 O LEU A 28 5.924 -8.053 -0.291 1.00 0.00 O ATOM 434 CB LEU A 28 4.053 -8.051 2.533 1.00 0.00 C ATOM 435 CG LEU A 28 3.657 -8.491 3.945 1.00 0.00 C ATOM 436 CD1 LEU A 28 2.158 -8.284 4.180 1.00 0.00 C ATOM 437 CD2 LEU A 28 3.990 -9.954 4.170 1.00 0.00 C ATOM 0 H LEU A 28 6.111 -7.539 3.936 1.00 0.00 H new ATOM 0 HA LEU A 28 5.628 -9.353 1.902 1.00 0.00 H new ATOM 0 HB2 LEU A 28 3.845 -6.984 2.448 1.00 0.00 H new ATOM 0 HB3 LEU A 28 3.394 -8.561 1.830 1.00 0.00 H new ATOM 0 HG LEU A 28 4.223 -7.878 4.647 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.900 -8.604 5.190 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.913 -7.229 4.060 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.592 -8.872 3.458 1.00 0.00 H new ATOM 0 HD21 LEU A 28 3.699 -10.242 5.180 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.449 -10.566 3.448 1.00 0.00 H new ATOM 0 HD23 LEU A 28 5.062 -10.107 4.044 1.00 0.00 H new ATOM 449 N LYS A 29 5.732 -6.153 0.918 1.00 0.00 N ATOM 450 CA LYS A 29 5.872 -5.183 -0.159 1.00 0.00 C ATOM 451 C LYS A 29 7.195 -5.363 -0.911 1.00 0.00 C ATOM 452 O LYS A 29 7.238 -5.267 -2.138 1.00 0.00 O ATOM 453 CB LYS A 29 5.742 -3.789 0.477 1.00 0.00 C ATOM 454 CG LYS A 29 5.602 -2.668 -0.553 1.00 0.00 C ATOM 455 CD LYS A 29 5.370 -1.299 0.093 1.00 0.00 C ATOM 456 CE LYS A 29 6.520 -0.872 1.018 1.00 0.00 C ATOM 457 NZ LYS A 29 6.926 0.523 0.769 1.00 0.00 N ATOM 0 H LYS A 29 5.625 -5.708 1.830 1.00 0.00 H new ATOM 0 HA LYS A 29 5.096 -5.323 -0.912 1.00 0.00 H new ATOM 0 HB2 LYS A 29 4.875 -3.777 1.137 1.00 0.00 H new ATOM 0 HB3 LYS A 29 6.617 -3.597 1.097 1.00 0.00 H new ATOM 0 HG2 LYS A 29 6.503 -2.628 -1.166 1.00 0.00 H new ATOM 0 HG3 LYS A 29 4.772 -2.896 -1.221 1.00 0.00 H new ATOM 0 HD2 LYS A 29 5.243 -0.551 -0.689 1.00 0.00 H new ATOM 0 HD3 LYS A 29 4.442 -1.325 0.664 1.00 0.00 H new ATOM 0 HE2 LYS A 29 6.212 -0.982 2.058 1.00 0.00 H new ATOM 0 HE3 LYS A 29 7.374 -1.533 0.867 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 7.669 0.794 1.444 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 7.291 0.610 -0.201 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 6.105 1.150 0.888 1.00 0.00 H new ATOM 471 N LYS A 30 8.270 -5.628 -0.166 1.00 0.00 N ATOM 472 CA LYS A 30 9.621 -5.774 -0.682 1.00 0.00 C ATOM 473 C LYS A 30 9.795 -7.088 -1.445 1.00 0.00 C ATOM 474 O LYS A 30 10.313 -7.075 -2.560 1.00 0.00 O ATOM 475 CB LYS A 30 10.606 -5.602 0.481 1.00 0.00 C ATOM 476 CG LYS A 30 10.668 -4.114 0.857 1.00 0.00 C ATOM 477 CD LYS A 30 11.540 -3.869 2.090 1.00 0.00 C ATOM 478 CE LYS A 30 11.353 -2.440 2.614 1.00 0.00 C ATOM 479 NZ LYS A 30 11.630 -1.409 1.595 1.00 0.00 N ATOM 0 H LYS A 30 8.216 -5.750 0.845 1.00 0.00 H new ATOM 0 HA LYS A 30 9.829 -4.998 -1.419 1.00 0.00 H new ATOM 0 HB2 LYS A 30 10.287 -6.195 1.338 1.00 0.00 H new ATOM 0 HB3 LYS A 30 11.595 -5.961 0.195 1.00 0.00 H new ATOM 0 HG2 LYS A 30 11.062 -3.544 0.016 1.00 0.00 H new ATOM 0 HG3 LYS A 30 9.660 -3.746 1.047 1.00 0.00 H new ATOM 0 HD2 LYS A 30 11.282 -4.584 2.871 1.00 0.00 H new ATOM 0 HD3 LYS A 30 12.588 -4.035 1.839 1.00 0.00 H new ATOM 0 HE2 LYS A 30 10.331 -2.322 2.973 1.00 0.00 H new ATOM 0 HE3 LYS A 30 12.011 -2.284 3.469 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 11.838 -0.504 2.064 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 12.449 -1.698 1.022 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 10.799 -1.297 0.979 1.00 0.00 H new ATOM 493 N GLU A 31 9.337 -8.207 -0.875 1.00 0.00 N ATOM 494 CA GLU A 31 9.359 -9.505 -1.541 1.00 0.00 C ATOM 495 C GLU A 31 8.481 -9.494 -2.797 1.00 0.00 C ATOM 496 O GLU A 31 8.856 -10.090 -3.804 1.00 0.00 O ATOM 497 CB GLU A 31 8.917 -10.612 -0.574 1.00 0.00 C ATOM 498 CG GLU A 31 9.945 -10.855 0.542 1.00 0.00 C ATOM 499 CD GLU A 31 11.254 -11.435 0.012 1.00 0.00 C ATOM 500 OE1 GLU A 31 12.267 -10.740 0.019 1.00 0.00 O ATOM 501 OE2 GLU A 31 11.199 -12.719 -0.442 1.00 0.00 O ATOM 0 H GLU A 31 8.940 -8.234 0.064 1.00 0.00 H new ATOM 0 HA GLU A 31 10.383 -9.710 -1.853 1.00 0.00 H new ATOM 0 HB2 GLU A 31 7.959 -10.342 -0.130 1.00 0.00 H new ATOM 0 HB3 GLU A 31 8.762 -11.537 -1.130 1.00 0.00 H new ATOM 0 HG2 GLU A 31 10.149 -9.915 1.055 1.00 0.00 H new ATOM 0 HG3 GLU A 31 9.522 -11.536 1.280 1.00 0.00 H new ATOM 509 N LYS A 32 7.330 -8.808 -2.749 1.00 0.00 N ATOM 510 CA LYS A 32 6.429 -8.685 -3.887 1.00 0.00 C ATOM 511 C LYS A 32 7.083 -7.918 -5.040 1.00 0.00 C ATOM 512 O LYS A 32 6.826 -8.229 -6.202 1.00 0.00 O ATOM 513 CB LYS A 32 5.136 -7.999 -3.432 1.00 0.00 C ATOM 514 CG LYS A 32 4.015 -8.159 -4.465 1.00 0.00 C ATOM 515 CD LYS A 32 2.713 -7.592 -3.888 1.00 0.00 C ATOM 516 CE LYS A 32 1.587 -7.565 -4.927 1.00 0.00 C ATOM 517 NZ LYS A 32 1.236 -8.909 -5.414 1.00 0.00 N ATOM 0 H LYS A 32 7.003 -8.324 -1.913 1.00 0.00 H new ATOM 0 HA LYS A 32 6.196 -9.682 -4.262 1.00 0.00 H new ATOM 0 HB2 LYS A 32 4.816 -8.421 -2.479 1.00 0.00 H new ATOM 0 HB3 LYS A 32 5.326 -6.939 -3.263 1.00 0.00 H new ATOM 0 HG2 LYS A 32 4.276 -7.638 -5.386 1.00 0.00 H new ATOM 0 HG3 LYS A 32 3.886 -9.211 -4.720 1.00 0.00 H new ATOM 0 HD2 LYS A 32 2.403 -8.194 -3.034 1.00 0.00 H new ATOM 0 HD3 LYS A 32 2.890 -6.582 -3.519 1.00 0.00 H new ATOM 0 HE2 LYS A 32 0.704 -7.099 -4.489 1.00 0.00 H new ATOM 0 HE3 LYS A 32 1.890 -6.944 -5.770 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 0.448 -8.839 -6.089 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 2.060 -9.333 -5.887 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 0.953 -9.506 -4.611 1.00 0.00 H new ATOM 531 N GLY A 33 7.922 -6.926 -4.718 1.00 0.00 N ATOM 532 CA GLY A 33 8.666 -6.133 -5.687 1.00 0.00 C ATOM 533 C GLY A 33 8.085 -4.728 -5.867 1.00 0.00 C ATOM 534 O GLY A 33 8.424 -4.048 -6.833 1.00 0.00 O ATOM 0 H GLY A 33 8.102 -6.651 -3.752 1.00 0.00 H new ATOM 0 HA2 GLY A 33 9.705 -6.054 -5.366 1.00 0.00 H new ATOM 0 HA3 GLY A 33 8.667 -6.648 -6.648 1.00 0.00 H new ATOM 538 N LEU A 34 7.224 -4.288 -4.942 1.00 0.00 N ATOM 539 CA LEU A 34 6.722 -2.919 -4.884 1.00 0.00 C ATOM 540 C LEU A 34 7.796 -2.045 -4.234 1.00 0.00 C ATOM 541 O LEU A 34 8.157 -0.998 -4.767 1.00 0.00 O ATOM 542 CB LEU A 34 5.445 -2.889 -4.039 1.00 0.00 C ATOM 543 CG LEU A 34 4.173 -3.318 -4.781 1.00 0.00 C ATOM 544 CD1 LEU A 34 4.335 -4.618 -5.575 1.00 0.00 C ATOM 545 CD2 LEU A 34 3.071 -3.503 -3.733 1.00 0.00 C ATOM 0 H LEU A 34 6.854 -4.886 -4.203 1.00 0.00 H new ATOM 0 HA LEU A 34 6.495 -2.549 -5.884 1.00 0.00 H new ATOM 0 HB2 LEU A 34 5.582 -3.540 -3.175 1.00 0.00 H new ATOM 0 HB3 LEU A 34 5.303 -1.878 -3.657 1.00 0.00 H new ATOM 0 HG LEU A 34 3.931 -2.544 -5.510 1.00 0.00 H new ATOM 0 HD11 LEU A 34 3.396 -4.859 -6.073 1.00 0.00 H new ATOM 0 HD12 LEU A 34 5.120 -4.493 -6.321 1.00 0.00 H new ATOM 0 HD13 LEU A 34 4.604 -5.428 -4.897 1.00 0.00 H new ATOM 0 HD21 LEU A 34 2.148 -3.809 -4.226 1.00 0.00 H new ATOM 0 HD22 LEU A 34 3.373 -4.269 -3.019 1.00 0.00 H new ATOM 0 HD23 LEU A 34 2.907 -2.562 -3.208 1.00 0.00 H new ATOM 557 N PHE A 35 8.283 -2.523 -3.084 1.00 0.00 N ATOM 558 CA PHE A 35 9.392 -2.004 -2.284 1.00 0.00 C ATOM 559 C PHE A 35 8.984 -0.844 -1.376 1.00 0.00 C ATOM 560 O PHE A 35 8.038 -0.107 -1.735 1.00 0.00 O ATOM 561 CB PHE A 35 10.605 -1.623 -3.146 1.00 0.00 C ATOM 562 CG PHE A 35 11.131 -2.743 -4.025 1.00 0.00 C ATOM 563 CD1 PHE A 35 11.745 -3.867 -3.439 1.00 0.00 C ATOM 564 CD2 PHE A 35 11.019 -2.663 -5.426 1.00 0.00 C ATOM 565 CE1 PHE A 35 12.247 -4.901 -4.248 1.00 0.00 C ATOM 566 CE2 PHE A 35 11.532 -3.692 -6.235 1.00 0.00 C ATOM 567 CZ PHE A 35 12.148 -4.809 -5.647 1.00 0.00 C ATOM 568 OXT PHE A 35 9.621 -0.725 -0.305 1.00 0.00 O ATOM 0 H PHE A 35 7.875 -3.353 -2.655 1.00 0.00 H new ATOM 0 HA PHE A 35 9.689 -2.827 -1.635 1.00 0.00 H new ATOM 0 HB2 PHE A 35 10.333 -0.779 -3.779 1.00 0.00 H new ATOM 0 HB3 PHE A 35 11.408 -1.285 -2.491 1.00 0.00 H new ATOM 0 HD1 PHE A 35 11.830 -3.935 -2.365 1.00 0.00 H new ATOM 0 HD2 PHE A 35 10.538 -1.809 -5.880 1.00 0.00 H new ATOM 0 HE1 PHE A 35 12.709 -5.766 -3.795 1.00 0.00 H new ATOM 0 HE2 PHE A 35 11.452 -3.624 -7.310 1.00 0.00 H new ATOM 0 HZ PHE A 35 12.545 -5.597 -6.270 1.00 0.00 H new TER 578 PHE A 35