USER MOD reduce.3.24.130724 H: found=0, std=0, add=288, rem=0, adj=7 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 Set 1.1: A 26 GLN : amide:sc= 0.527 K(o=1.1,f=-0.94) USER MOD Set 1.2: A 30 LYS NZ :NH3+ -142:sc= 0.577 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0.522 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.00513 USER MOD Single : A 8 GLN : amide:sc= 0.545 K(o=0.54,f=-0.5) USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot 114:sc= 0.367 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 GLN : amide:sc= -0.88 K(o=-0.88,f=-0.011) USER MOD Single : A 27 ASN : amide:sc= 0.228 K(o=0.23,f=-0.64) USER MOD Single : A 29 LYS NZ :NH3+ -166:sc= 1.01 (180deg=0.512) USER MOD Single : A 32 LYS NZ :NH3+ -108:sc= 1.14 (180deg=0.248) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 5.967 5.351 -5.334 1.00 0.00 C HETATM 2 O ACE A 0 4.906 5.361 -5.958 1.00 0.00 O HETATM 3 CH3 ACE A 0 7.214 5.991 -5.929 1.00 0.00 C HETATM 0 H1 ACE A 0 7.563 6.788 -5.272 1.00 0.00 H new HETATM 0 H2 ACE A 0 7.995 5.238 -6.033 1.00 0.00 H new HETATM 0 H3 ACE A 0 6.978 6.406 -6.909 1.00 0.00 H new ATOM 7 N LEU A 1 6.098 4.797 -4.123 1.00 0.00 N ATOM 8 CA LEU A 1 5.002 4.157 -3.410 1.00 0.00 C ATOM 9 C LEU A 1 4.080 5.233 -2.838 1.00 0.00 C ATOM 10 O LEU A 1 4.231 5.648 -1.690 1.00 0.00 O ATOM 11 CB LEU A 1 5.573 3.215 -2.336 1.00 0.00 C ATOM 12 CG LEU A 1 4.576 2.256 -1.651 1.00 0.00 C ATOM 13 CD1 LEU A 1 3.723 2.912 -0.559 1.00 0.00 C ATOM 14 CD2 LEU A 1 3.658 1.532 -2.644 1.00 0.00 C ATOM 0 H LEU A 1 6.980 4.784 -3.611 1.00 0.00 H new ATOM 0 HA LEU A 1 4.401 3.544 -4.082 1.00 0.00 H new ATOM 0 HB2 LEU A 1 6.361 2.616 -2.793 1.00 0.00 H new ATOM 0 HB3 LEU A 1 6.043 3.825 -1.564 1.00 0.00 H new ATOM 0 HG LEU A 1 5.223 1.523 -1.170 1.00 0.00 H new ATOM 0 HD11 LEU A 1 3.050 2.171 -0.129 1.00 0.00 H new ATOM 0 HD12 LEU A 1 4.373 3.308 0.221 1.00 0.00 H new ATOM 0 HD13 LEU A 1 3.139 3.724 -0.992 1.00 0.00 H new ATOM 0 HD21 LEU A 1 2.981 0.873 -2.100 1.00 0.00 H new ATOM 0 HD22 LEU A 1 3.078 2.265 -3.205 1.00 0.00 H new ATOM 0 HD23 LEU A 1 4.262 0.942 -3.334 1.00 0.00 H new ATOM 26 N SER A 2 3.116 5.680 -3.650 1.00 0.00 N ATOM 27 CA SER A 2 2.027 6.537 -3.211 1.00 0.00 C ATOM 28 C SER A 2 0.937 5.687 -2.553 1.00 0.00 C ATOM 29 O SER A 2 0.964 4.458 -2.624 1.00 0.00 O ATOM 30 CB SER A 2 1.474 7.315 -4.411 1.00 0.00 C ATOM 31 OG SER A 2 0.868 6.436 -5.336 1.00 0.00 O ATOM 0 H SER A 2 3.076 5.449 -4.643 1.00 0.00 H new ATOM 0 HA SER A 2 2.391 7.254 -2.475 1.00 0.00 H new ATOM 0 HB2 SER A 2 0.746 8.051 -4.070 1.00 0.00 H new ATOM 0 HB3 SER A 2 2.280 7.865 -4.898 1.00 0.00 H new ATOM 0 HG SER A 2 0.519 6.949 -6.095 1.00 0.00 H new ATOM 37 N ILE A 3 -0.043 6.354 -1.935 1.00 0.00 N ATOM 38 CA ILE A 3 -1.202 5.710 -1.335 1.00 0.00 C ATOM 39 C ILE A 3 -1.940 4.888 -2.401 1.00 0.00 C ATOM 40 O ILE A 3 -2.331 3.749 -2.150 1.00 0.00 O ATOM 41 CB ILE A 3 -2.074 6.786 -0.652 1.00 0.00 C ATOM 42 CG1 ILE A 3 -1.970 6.605 0.869 1.00 0.00 C ATOM 43 CG2 ILE A 3 -3.550 6.796 -1.083 1.00 0.00 C ATOM 44 CD1 ILE A 3 -2.717 5.394 1.433 1.00 0.00 C ATOM 0 H ILE A 3 -0.048 7.370 -1.839 1.00 0.00 H new ATOM 0 HA ILE A 3 -0.911 5.004 -0.558 1.00 0.00 H new ATOM 0 HB ILE A 3 -1.683 7.752 -0.972 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -0.917 6.520 1.138 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -2.351 7.504 1.353 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -4.080 7.585 -0.549 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -3.615 6.977 -2.156 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -4.004 5.833 -0.850 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -2.582 5.354 2.514 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -3.779 5.482 1.203 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -2.323 4.482 0.984 1.00 0.00 H new ATOM 56 N GLU A 4 -2.096 5.467 -3.599 1.00 0.00 N ATOM 57 CA GLU A 4 -2.749 4.830 -4.731 1.00 0.00 C ATOM 58 C GLU A 4 -1.920 3.657 -5.247 1.00 0.00 C ATOM 59 O GLU A 4 -2.471 2.591 -5.512 1.00 0.00 O ATOM 60 CB GLU A 4 -2.978 5.865 -5.844 1.00 0.00 C ATOM 61 CG GLU A 4 -4.244 6.700 -5.607 1.00 0.00 C ATOM 62 CD GLU A 4 -5.537 5.884 -5.667 1.00 0.00 C ATOM 63 OE1 GLU A 4 -5.558 4.802 -6.253 1.00 0.00 O ATOM 64 OE2 GLU A 4 -6.612 6.439 -5.040 1.00 0.00 O ATOM 0 H GLU A 4 -1.763 6.409 -3.804 1.00 0.00 H new ATOM 0 HA GLU A 4 -3.713 4.438 -4.407 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -2.114 6.527 -5.906 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -3.056 5.353 -6.803 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -4.174 7.182 -4.632 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -4.290 7.494 -6.353 1.00 0.00 H new ATOM 72 N ASP A 5 -0.602 3.841 -5.393 1.00 0.00 N ATOM 73 CA ASP A 5 0.286 2.780 -5.845 1.00 0.00 C ATOM 74 C ASP A 5 0.168 1.567 -4.920 1.00 0.00 C ATOM 75 O ASP A 5 0.035 0.447 -5.404 1.00 0.00 O ATOM 76 CB ASP A 5 1.725 3.311 -5.934 1.00 0.00 C ATOM 77 CG ASP A 5 2.713 2.354 -6.606 1.00 0.00 C ATOM 78 OD1 ASP A 5 2.396 1.192 -6.840 1.00 0.00 O ATOM 79 OD2 ASP A 5 3.927 2.890 -6.917 1.00 0.00 O ATOM 0 H ASP A 5 -0.131 4.725 -5.201 1.00 0.00 H new ATOM 0 HA ASP A 5 -0.004 2.452 -6.843 1.00 0.00 H new ATOM 0 HB2 ASP A 5 1.718 4.252 -6.484 1.00 0.00 H new ATOM 0 HB3 ASP A 5 2.080 3.533 -4.928 1.00 0.00 H new ATOM 85 N PHE A 6 0.172 1.790 -3.600 1.00 0.00 N ATOM 86 CA PHE A 6 0.055 0.716 -2.625 1.00 0.00 C ATOM 87 C PHE A 6 -1.193 -0.142 -2.869 1.00 0.00 C ATOM 88 O PHE A 6 -1.078 -1.348 -3.077 1.00 0.00 O ATOM 89 CB PHE A 6 0.059 1.263 -1.189 1.00 0.00 C ATOM 90 CG PHE A 6 -0.097 0.127 -0.202 1.00 0.00 C ATOM 91 CD1 PHE A 6 0.967 -0.764 0.015 1.00 0.00 C ATOM 92 CD2 PHE A 6 -1.351 -0.129 0.382 1.00 0.00 C ATOM 93 CE1 PHE A 6 0.701 -2.033 0.551 1.00 0.00 C ATOM 94 CE2 PHE A 6 -1.617 -1.397 0.924 1.00 0.00 C ATOM 95 CZ PHE A 6 -0.606 -2.370 0.939 1.00 0.00 C ATOM 0 H PHE A 6 0.256 2.718 -3.186 1.00 0.00 H new ATOM 0 HA PHE A 6 0.929 0.077 -2.751 1.00 0.00 H new ATOM 0 HB2 PHE A 6 0.990 1.797 -0.997 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -0.752 1.980 -1.062 1.00 0.00 H new ATOM 0 HD1 PHE A 6 1.979 -0.475 -0.228 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -2.104 0.644 0.413 1.00 0.00 H new ATOM 0 HE1 PHE A 6 1.501 -2.750 0.665 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -2.594 -1.622 1.327 1.00 0.00 H new ATOM 0 HZ PHE A 6 -0.833 -3.379 1.249 1.00 0.00 H new ATOM 105 N THR A 7 -2.378 0.476 -2.824 1.00 0.00 N ATOM 106 CA THR A 7 -3.656 -0.198 -2.950 1.00 0.00 C ATOM 107 C THR A 7 -3.762 -0.917 -4.294 1.00 0.00 C ATOM 108 O THR A 7 -4.187 -2.068 -4.336 1.00 0.00 O ATOM 109 CB THR A 7 -4.762 0.853 -2.809 1.00 0.00 C ATOM 110 OG1 THR A 7 -4.501 1.972 -3.627 1.00 0.00 O ATOM 111 CG2 THR A 7 -4.923 1.323 -1.362 1.00 0.00 C ATOM 0 H THR A 7 -2.467 1.484 -2.695 1.00 0.00 H new ATOM 0 HA THR A 7 -3.756 -0.954 -2.171 1.00 0.00 H new ATOM 0 HB THR A 7 -5.688 0.374 -3.125 1.00 0.00 H new ATOM 0 HG1 THR A 7 -5.221 2.629 -3.522 1.00 0.00 H new ATOM 0 HG21 THR A 7 -5.717 2.067 -1.307 1.00 0.00 H new ATOM 0 HG22 THR A 7 -5.178 0.473 -0.730 1.00 0.00 H new ATOM 0 HG23 THR A 7 -3.988 1.764 -1.017 1.00 0.00 H new ATOM 119 N GLN A 8 -3.374 -0.253 -5.387 1.00 0.00 N ATOM 120 CA GLN A 8 -3.396 -0.828 -6.726 1.00 0.00 C ATOM 121 C GLN A 8 -2.468 -2.044 -6.842 1.00 0.00 C ATOM 122 O GLN A 8 -2.837 -3.039 -7.462 1.00 0.00 O ATOM 123 CB GLN A 8 -3.013 0.242 -7.757 1.00 0.00 C ATOM 124 CG GLN A 8 -4.110 1.306 -7.899 1.00 0.00 C ATOM 125 CD GLN A 8 -3.671 2.458 -8.801 1.00 0.00 C ATOM 126 OE1 GLN A 8 -2.845 2.279 -9.693 1.00 0.00 O ATOM 127 NE2 GLN A 8 -4.221 3.652 -8.574 1.00 0.00 N ATOM 0 H GLN A 8 -3.033 0.708 -5.362 1.00 0.00 H new ATOM 0 HA GLN A 8 -4.409 -1.177 -6.926 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -2.079 0.719 -7.458 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -2.835 -0.230 -8.723 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -5.010 0.847 -8.308 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -4.369 1.694 -6.914 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -4.904 3.765 -7.825 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -3.959 4.452 -9.150 1.00 0.00 H new ATOM 136 N ALA A 9 -1.265 -1.965 -6.258 1.00 0.00 N ATOM 137 CA ALA A 9 -0.230 -2.984 -6.392 1.00 0.00 C ATOM 138 C ALA A 9 -0.561 -4.272 -5.634 1.00 0.00 C ATOM 139 O ALA A 9 0.028 -5.313 -5.927 1.00 0.00 O ATOM 140 CB ALA A 9 1.115 -2.426 -5.915 1.00 0.00 C ATOM 0 H ALA A 9 -0.985 -1.178 -5.672 1.00 0.00 H new ATOM 0 HA ALA A 9 -0.173 -3.244 -7.449 1.00 0.00 H new ATOM 0 HB1 ALA A 9 1.884 -3.192 -6.018 1.00 0.00 H new ATOM 0 HB2 ALA A 9 1.384 -1.559 -6.518 1.00 0.00 H new ATOM 0 HB3 ALA A 9 1.036 -2.130 -4.869 1.00 0.00 H new ATOM 146 N PHE A 10 -1.458 -4.203 -4.642 1.00 0.00 N ATOM 147 CA PHE A 10 -1.710 -5.302 -3.718 1.00 0.00 C ATOM 148 C PHE A 10 -3.160 -5.770 -3.829 1.00 0.00 C ATOM 149 O PHE A 10 -3.423 -6.969 -3.792 1.00 0.00 O ATOM 150 CB PHE A 10 -1.432 -4.815 -2.294 1.00 0.00 C ATOM 151 CG PHE A 10 -0.131 -5.338 -1.731 1.00 0.00 C ATOM 152 CD1 PHE A 10 -0.022 -6.667 -1.284 1.00 0.00 C ATOM 153 CD2 PHE A 10 0.985 -4.484 -1.682 1.00 0.00 C ATOM 154 CE1 PHE A 10 1.198 -7.132 -0.764 1.00 0.00 C ATOM 155 CE2 PHE A 10 2.198 -4.948 -1.155 1.00 0.00 C ATOM 156 CZ PHE A 10 2.308 -6.274 -0.710 1.00 0.00 C ATOM 0 H PHE A 10 -2.029 -3.377 -4.462 1.00 0.00 H new ATOM 0 HA PHE A 10 -1.059 -6.141 -3.963 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -1.412 -3.725 -2.287 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -2.252 -5.123 -1.645 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -0.874 -7.329 -1.340 1.00 0.00 H new ATOM 0 HD2 PHE A 10 0.908 -3.472 -2.050 1.00 0.00 H new ATOM 0 HE1 PHE A 10 1.282 -8.148 -0.407 1.00 0.00 H new ATOM 0 HE2 PHE A 10 3.048 -4.285 -1.091 1.00 0.00 H new ATOM 0 HZ PHE A 10 3.250 -6.636 -0.325 1.00 0.00 H new ATOM 166 N GLY A 11 -4.091 -4.816 -3.910 1.00 0.00 N ATOM 167 CA GLY A 11 -5.520 -5.068 -3.838 1.00 0.00 C ATOM 168 C GLY A 11 -6.020 -5.073 -2.392 1.00 0.00 C ATOM 169 O GLY A 11 -6.991 -5.766 -2.096 1.00 0.00 O ATOM 0 H GLY A 11 -3.861 -3.830 -4.030 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -6.053 -4.305 -4.405 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -5.745 -6.027 -4.304 1.00 0.00 H new ATOM 173 N MET A 12 -5.353 -4.334 -1.489 1.00 0.00 N ATOM 174 CA MET A 12 -5.714 -4.265 -0.076 1.00 0.00 C ATOM 175 C MET A 12 -5.579 -2.846 0.468 1.00 0.00 C ATOM 176 O MET A 12 -4.860 -2.022 -0.094 1.00 0.00 O ATOM 177 CB MET A 12 -4.865 -5.249 0.742 1.00 0.00 C ATOM 178 CG MET A 12 -3.418 -4.795 0.970 1.00 0.00 C ATOM 179 SD MET A 12 -2.196 -6.129 1.136 1.00 0.00 S ATOM 180 CE MET A 12 -2.730 -6.977 2.645 1.00 0.00 C ATOM 0 H MET A 12 -4.541 -3.765 -1.729 1.00 0.00 H new ATOM 0 HA MET A 12 -6.762 -4.550 0.017 1.00 0.00 H new ATOM 0 HB2 MET A 12 -5.342 -5.405 1.710 1.00 0.00 H new ATOM 0 HB3 MET A 12 -4.855 -6.213 0.233 1.00 0.00 H new ATOM 0 HG2 MET A 12 -3.121 -4.156 0.139 1.00 0.00 H new ATOM 0 HG3 MET A 12 -3.386 -4.182 1.871 1.00 0.00 H new ATOM 0 HE1 MET A 12 -2.060 -7.812 2.850 1.00 0.00 H new ATOM 0 HE2 MET A 12 -2.707 -6.279 3.482 1.00 0.00 H new ATOM 0 HE3 MET A 12 -3.745 -7.351 2.512 1.00 0.00 H new ATOM 190 N THR A 13 -6.261 -2.585 1.588 1.00 0.00 N ATOM 191 CA THR A 13 -6.159 -1.336 2.328 1.00 0.00 C ATOM 192 C THR A 13 -4.807 -1.217 3.040 1.00 0.00 C ATOM 193 O THR A 13 -4.289 -2.206 3.555 1.00 0.00 O ATOM 194 CB THR A 13 -7.353 -1.150 3.296 1.00 0.00 C ATOM 195 OG1 THR A 13 -6.930 -0.669 4.547 1.00 0.00 O ATOM 196 CG2 THR A 13 -8.155 -2.421 3.604 1.00 0.00 C ATOM 0 H THR A 13 -6.909 -3.251 2.008 1.00 0.00 H new ATOM 0 HA THR A 13 -6.210 -0.519 1.609 1.00 0.00 H new ATOM 0 HB THR A 13 -7.989 -0.448 2.757 1.00 0.00 H new ATOM 0 HG1 THR A 13 -7.283 0.234 4.686 1.00 0.00 H new ATOM 0 HG21 THR A 13 -8.967 -2.181 4.290 1.00 0.00 H new ATOM 0 HG22 THR A 13 -8.568 -2.824 2.679 1.00 0.00 H new ATOM 0 HG23 THR A 13 -7.500 -3.162 4.062 1.00 0.00 H new ATOM 204 N PRO A 14 -4.251 0.005 3.110 1.00 0.00 N ATOM 205 CA PRO A 14 -3.072 0.297 3.899 1.00 0.00 C ATOM 206 C PRO A 14 -3.374 0.196 5.396 1.00 0.00 C ATOM 207 O PRO A 14 -2.438 0.054 6.176 1.00 0.00 O ATOM 208 CB PRO A 14 -2.652 1.714 3.507 1.00 0.00 C ATOM 209 CG PRO A 14 -3.978 2.373 3.141 1.00 0.00 C ATOM 210 CD PRO A 14 -4.784 1.229 2.532 1.00 0.00 C ATOM 0 HA PRO A 14 -2.272 -0.418 3.707 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -2.157 2.231 4.329 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -1.957 1.712 2.668 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -4.474 2.792 4.017 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -3.839 3.189 2.432 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -5.845 1.337 2.758 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -4.689 1.220 1.446 1.00 0.00 H new ATOM 218 N ALA A 15 -4.652 0.246 5.811 1.00 0.00 N ATOM 219 CA ALA A 15 -5.005 0.047 7.213 1.00 0.00 C ATOM 220 C ALA A 15 -4.814 -1.423 7.592 1.00 0.00 C ATOM 221 O ALA A 15 -4.204 -1.723 8.618 1.00 0.00 O ATOM 222 CB ALA A 15 -6.433 0.522 7.496 1.00 0.00 C ATOM 0 H ALA A 15 -5.446 0.421 5.195 1.00 0.00 H new ATOM 0 HA ALA A 15 -4.341 0.650 7.833 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -6.668 0.361 8.548 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -6.516 1.584 7.264 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -7.133 -0.040 6.878 1.00 0.00 H new ATOM 228 N ALA A 16 -5.300 -2.339 6.743 1.00 0.00 N ATOM 229 CA ALA A 16 -5.068 -3.770 6.904 1.00 0.00 C ATOM 230 C ALA A 16 -3.572 -4.077 6.896 1.00 0.00 C ATOM 231 O ALA A 16 -3.102 -4.885 7.695 1.00 0.00 O ATOM 232 CB ALA A 16 -5.785 -4.555 5.802 1.00 0.00 C ATOM 0 H ALA A 16 -5.864 -2.103 5.927 1.00 0.00 H new ATOM 0 HA ALA A 16 -5.474 -4.078 7.867 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -5.602 -5.621 5.937 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -6.856 -4.361 5.856 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -5.408 -4.242 4.828 1.00 0.00 H new ATOM 238 N PHE A 17 -2.826 -3.414 6.006 1.00 0.00 N ATOM 239 CA PHE A 17 -1.379 -3.535 5.939 1.00 0.00 C ATOM 240 C PHE A 17 -0.747 -3.095 7.262 1.00 0.00 C ATOM 241 O PHE A 17 0.055 -3.828 7.836 1.00 0.00 O ATOM 242 CB PHE A 17 -0.854 -2.716 4.746 1.00 0.00 C ATOM 243 CG PHE A 17 0.300 -3.346 3.998 1.00 0.00 C ATOM 244 CD1 PHE A 17 0.104 -4.588 3.372 1.00 0.00 C ATOM 245 CD2 PHE A 17 1.539 -2.690 3.869 1.00 0.00 C ATOM 246 CE1 PHE A 17 1.096 -5.125 2.541 1.00 0.00 C ATOM 247 CE2 PHE A 17 2.579 -3.294 3.137 1.00 0.00 C ATOM 248 CZ PHE A 17 2.357 -4.517 2.480 1.00 0.00 C ATOM 0 H PHE A 17 -3.218 -2.777 5.312 1.00 0.00 H new ATOM 0 HA PHE A 17 -1.100 -4.577 5.783 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -1.675 -2.553 4.047 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -0.542 -1.736 5.106 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -0.815 -5.131 3.532 1.00 0.00 H new ATOM 0 HD2 PHE A 17 1.691 -1.726 4.331 1.00 0.00 H new ATOM 0 HE1 PHE A 17 0.889 -6.005 1.949 1.00 0.00 H new ATOM 0 HE2 PHE A 17 3.547 -2.818 3.080 1.00 0.00 H new ATOM 0 HZ PHE A 17 3.158 -4.987 1.929 1.00 0.00 H new ATOM 258 N SER A 18 -1.142 -1.913 7.751 1.00 0.00 N ATOM 259 CA SER A 18 -0.615 -1.273 8.951 1.00 0.00 C ATOM 260 C SER A 18 -0.794 -2.160 10.184 1.00 0.00 C ATOM 261 O SER A 18 0.081 -2.190 11.047 1.00 0.00 O ATOM 262 CB SER A 18 -1.281 0.093 9.152 1.00 0.00 C ATOM 263 OG SER A 18 -0.715 0.758 10.261 1.00 0.00 O ATOM 0 H SER A 18 -1.868 -1.358 7.298 1.00 0.00 H new ATOM 0 HA SER A 18 0.456 -1.123 8.817 1.00 0.00 H new ATOM 0 HB2 SER A 18 -1.159 0.700 8.255 1.00 0.00 H new ATOM 0 HB3 SER A 18 -2.352 -0.037 9.306 1.00 0.00 H new ATOM 0 HG SER A 18 -1.149 1.629 10.376 1.00 0.00 H new ATOM 269 N ALA A 19 -1.920 -2.883 10.256 1.00 0.00 N ATOM 270 CA ALA A 19 -2.235 -3.784 11.355 1.00 0.00 C ATOM 271 C ALA A 19 -1.161 -4.857 11.575 1.00 0.00 C ATOM 272 O ALA A 19 -0.984 -5.308 12.705 1.00 0.00 O ATOM 273 CB ALA A 19 -3.602 -4.430 11.112 1.00 0.00 C ATOM 0 H ALA A 19 -2.644 -2.852 9.538 1.00 0.00 H new ATOM 0 HA ALA A 19 -2.263 -3.189 12.268 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -3.837 -5.105 11.935 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -4.365 -3.654 11.049 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -3.578 -4.992 10.178 1.00 0.00 H new ATOM 279 N LEU A 20 -0.444 -5.271 10.519 1.00 0.00 N ATOM 280 CA LEU A 20 0.612 -6.271 10.651 1.00 0.00 C ATOM 281 C LEU A 20 1.851 -5.635 11.290 1.00 0.00 C ATOM 282 O LEU A 20 2.050 -4.432 11.139 1.00 0.00 O ATOM 283 CB LEU A 20 1.027 -6.842 9.282 1.00 0.00 C ATOM 284 CG LEU A 20 -0.111 -7.131 8.291 1.00 0.00 C ATOM 285 CD1 LEU A 20 0.506 -7.492 6.934 1.00 0.00 C ATOM 286 CD2 LEU A 20 -1.016 -8.262 8.789 1.00 0.00 C ATOM 0 H LEU A 20 -0.580 -4.926 9.569 1.00 0.00 H new ATOM 0 HA LEU A 20 0.220 -7.076 11.272 1.00 0.00 H new ATOM 0 HB2 LEU A 20 1.718 -6.141 8.814 1.00 0.00 H new ATOM 0 HB3 LEU A 20 1.577 -7.768 9.450 1.00 0.00 H new ATOM 0 HG LEU A 20 -0.735 -6.243 8.194 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -0.288 -7.701 6.217 1.00 0.00 H new ATOM 0 HD12 LEU A 20 1.109 -6.658 6.575 1.00 0.00 H new ATOM 0 HD13 LEU A 20 1.136 -8.374 7.044 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -1.810 -8.439 8.063 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -0.428 -9.171 8.913 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -1.456 -7.982 9.746 1.00 0.00 H new ATOM 298 N PRO A 21 2.727 -6.406 11.960 1.00 0.00 N ATOM 299 CA PRO A 21 4.026 -5.910 12.382 1.00 0.00 C ATOM 300 C PRO A 21 4.810 -5.377 11.182 1.00 0.00 C ATOM 301 O PRO A 21 4.787 -5.968 10.102 1.00 0.00 O ATOM 302 CB PRO A 21 4.756 -7.086 13.034 1.00 0.00 C ATOM 303 CG PRO A 21 3.959 -8.318 12.602 1.00 0.00 C ATOM 304 CD PRO A 21 2.546 -7.778 12.392 1.00 0.00 C ATOM 0 HA PRO A 21 3.922 -5.084 13.086 1.00 0.00 H new ATOM 0 HB2 PRO A 21 5.791 -7.146 12.699 1.00 0.00 H new ATOM 0 HB3 PRO A 21 4.777 -6.988 14.119 1.00 0.00 H new ATOM 0 HG2 PRO A 21 4.361 -8.755 11.688 1.00 0.00 H new ATOM 0 HG3 PRO A 21 3.981 -9.097 13.364 1.00 0.00 H new ATOM 0 HD2 PRO A 21 2.009 -8.360 11.643 1.00 0.00 H new ATOM 0 HD3 PRO A 21 1.964 -7.828 13.312 1.00 0.00 H new ATOM 312 N ARG A 22 5.490 -4.245 11.395 1.00 0.00 N ATOM 313 CA ARG A 22 6.205 -3.487 10.381 1.00 0.00 C ATOM 314 C ARG A 22 7.158 -4.347 9.554 1.00 0.00 C ATOM 315 O ARG A 22 7.261 -4.143 8.347 1.00 0.00 O ATOM 316 CB ARG A 22 6.945 -2.326 11.061 1.00 0.00 C ATOM 317 CG ARG A 22 7.908 -1.613 10.102 1.00 0.00 C ATOM 318 CD ARG A 22 8.298 -0.225 10.617 1.00 0.00 C ATOM 319 NE ARG A 22 7.152 0.696 10.608 1.00 0.00 N ATOM 320 CZ ARG A 22 7.176 1.961 11.059 1.00 0.00 C ATOM 321 NH1 ARG A 22 8.302 2.488 11.562 1.00 0.00 N ATOM 322 NH2 ARG A 22 6.062 2.702 11.006 1.00 0.00 N ATOM 0 H ARG A 22 5.555 -3.820 12.320 1.00 0.00 H new ATOM 0 HA ARG A 22 5.476 -3.097 9.671 1.00 0.00 H new ATOM 0 HB2 ARG A 22 6.219 -1.609 11.444 1.00 0.00 H new ATOM 0 HB3 ARG A 22 7.502 -2.704 11.918 1.00 0.00 H new ATOM 0 HG2 ARG A 22 8.805 -2.218 9.972 1.00 0.00 H new ATOM 0 HG3 ARG A 22 7.441 -1.519 9.121 1.00 0.00 H new ATOM 0 HD2 ARG A 22 8.690 -0.309 11.630 1.00 0.00 H new ATOM 0 HD3 ARG A 22 9.098 0.182 9.998 1.00 0.00 H new ATOM 0 HE ARG A 22 6.271 0.348 10.230 1.00 0.00 H new ATOM 0 HH11 ARG A 22 9.153 1.927 11.605 1.00 0.00 H new ATOM 0 HH12 ARG A 22 8.308 3.450 11.901 1.00 0.00 H new ATOM 0 HH21 ARG A 22 5.203 2.305 10.625 1.00 0.00 H new ATOM 0 HH22 ARG A 22 6.072 3.663 11.347 1.00 0.00 H new ATOM 336 N TRP A 23 7.859 -5.294 10.186 1.00 0.00 N ATOM 337 CA TRP A 23 8.811 -6.133 9.471 1.00 0.00 C ATOM 338 C TRP A 23 8.099 -6.949 8.389 1.00 0.00 C ATOM 339 O TRP A 23 8.571 -7.026 7.256 1.00 0.00 O ATOM 340 CB TRP A 23 9.594 -7.009 10.458 1.00 0.00 C ATOM 341 CG TRP A 23 8.905 -8.267 10.898 1.00 0.00 C ATOM 342 CD1 TRP A 23 8.215 -8.422 12.047 1.00 0.00 C ATOM 343 CD2 TRP A 23 8.787 -9.540 10.192 1.00 0.00 C ATOM 344 NE1 TRP A 23 7.629 -9.671 12.082 1.00 0.00 N ATOM 345 CE2 TRP A 23 7.934 -10.396 10.948 1.00 0.00 C ATOM 346 CE3 TRP A 23 9.265 -10.039 8.959 1.00 0.00 C ATOM 347 CZ2 TRP A 23 7.563 -11.673 10.500 1.00 0.00 C ATOM 348 CZ3 TRP A 23 8.899 -11.318 8.500 1.00 0.00 C ATOM 349 CH2 TRP A 23 8.046 -12.132 9.265 1.00 0.00 C ATOM 0 H TRP A 23 7.782 -5.494 11.183 1.00 0.00 H new ATOM 0 HA TRP A 23 9.538 -5.502 8.960 1.00 0.00 H new ATOM 0 HB2 TRP A 23 10.546 -7.279 10.000 1.00 0.00 H new ATOM 0 HB3 TRP A 23 9.823 -6.413 11.342 1.00 0.00 H new ATOM 0 HD1 TRP A 23 8.133 -7.678 12.825 1.00 0.00 H new ATOM 0 HE1 TRP A 23 7.047 -10.014 12.846 1.00 0.00 H new ATOM 0 HE3 TRP A 23 9.923 -9.428 8.359 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 6.914 -12.295 11.098 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 9.276 -11.676 7.554 1.00 0.00 H new ATOM 0 HH2 TRP A 23 7.763 -13.109 8.903 1.00 0.00 H new ATOM 360 N LYS A 24 6.956 -7.546 8.751 1.00 0.00 N ATOM 361 CA LYS A 24 6.213 -8.453 7.898 1.00 0.00 C ATOM 362 C LYS A 24 5.621 -7.680 6.738 1.00 0.00 C ATOM 363 O LYS A 24 5.885 -7.984 5.582 1.00 0.00 O ATOM 364 CB LYS A 24 5.114 -9.142 8.714 1.00 0.00 C ATOM 365 CG LYS A 24 4.594 -10.385 7.984 1.00 0.00 C ATOM 366 CD LYS A 24 3.636 -11.199 8.860 1.00 0.00 C ATOM 367 CE LYS A 24 2.456 -10.347 9.339 1.00 0.00 C ATOM 368 NZ LYS A 24 1.439 -11.166 10.022 1.00 0.00 N ATOM 0 H LYS A 24 6.523 -7.403 9.663 1.00 0.00 H new ATOM 0 HA LYS A 24 6.878 -9.220 7.502 1.00 0.00 H new ATOM 0 HB2 LYS A 24 5.504 -9.425 9.692 1.00 0.00 H new ATOM 0 HB3 LYS A 24 4.293 -8.446 8.888 1.00 0.00 H new ATOM 0 HG2 LYS A 24 4.083 -10.083 7.070 1.00 0.00 H new ATOM 0 HG3 LYS A 24 5.435 -11.011 7.687 1.00 0.00 H new ATOM 0 HD2 LYS A 24 3.264 -12.055 8.297 1.00 0.00 H new ATOM 0 HD3 LYS A 24 4.175 -11.594 9.721 1.00 0.00 H new ATOM 0 HE2 LYS A 24 2.816 -9.573 10.017 1.00 0.00 H new ATOM 0 HE3 LYS A 24 2.003 -9.839 8.487 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 0.655 -10.558 10.333 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 1.078 -11.889 9.367 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 1.866 -11.631 10.849 1.00 0.00 H new ATOM 382 N GLN A 25 4.844 -6.662 7.095 1.00 0.00 N ATOM 383 CA GLN A 25 4.268 -5.640 6.249 1.00 0.00 C ATOM 384 C GLN A 25 5.207 -5.270 5.101 1.00 0.00 C ATOM 385 O GLN A 25 4.832 -5.371 3.935 1.00 0.00 O ATOM 386 CB GLN A 25 3.994 -4.468 7.191 1.00 0.00 C ATOM 387 CG GLN A 25 3.085 -3.381 6.637 1.00 0.00 C ATOM 388 CD GLN A 25 2.804 -2.334 7.714 1.00 0.00 C ATOM 389 OE1 GLN A 25 2.899 -1.137 7.454 1.00 0.00 O ATOM 390 NE2 GLN A 25 2.473 -2.778 8.930 1.00 0.00 N ATOM 0 H GLN A 25 4.583 -6.526 8.072 1.00 0.00 H new ATOM 0 HA GLN A 25 3.354 -5.971 5.755 1.00 0.00 H new ATOM 0 HB2 GLN A 25 3.549 -4.857 8.107 1.00 0.00 H new ATOM 0 HB3 GLN A 25 4.947 -4.015 7.466 1.00 0.00 H new ATOM 0 HG2 GLN A 25 3.554 -2.909 5.773 1.00 0.00 H new ATOM 0 HG3 GLN A 25 2.149 -3.820 6.292 1.00 0.00 H new ATOM 0 HE21 GLN A 25 2.405 -3.780 9.106 1.00 0.00 H new ATOM 0 HE22 GLN A 25 2.289 -2.115 9.683 1.00 0.00 H new ATOM 399 N GLN A 26 6.443 -4.872 5.421 1.00 0.00 N ATOM 400 CA GLN A 26 7.388 -4.403 4.437 1.00 0.00 C ATOM 401 C GLN A 26 7.907 -5.599 3.632 1.00 0.00 C ATOM 402 O GLN A 26 8.007 -5.512 2.411 1.00 0.00 O ATOM 403 CB GLN A 26 8.522 -3.681 5.177 1.00 0.00 C ATOM 404 CG GLN A 26 8.431 -2.199 4.833 1.00 0.00 C ATOM 405 CD GLN A 26 9.619 -1.412 5.379 1.00 0.00 C ATOM 406 OE1 GLN A 26 10.436 -0.901 4.617 1.00 0.00 O ATOM 407 NE2 GLN A 26 9.722 -1.321 6.706 1.00 0.00 N ATOM 0 H GLN A 26 6.804 -4.871 6.375 1.00 0.00 H new ATOM 0 HA GLN A 26 6.925 -3.707 3.737 1.00 0.00 H new ATOM 0 HB2 GLN A 26 8.432 -3.830 6.253 1.00 0.00 H new ATOM 0 HB3 GLN A 26 9.490 -4.084 4.879 1.00 0.00 H new ATOM 0 HG2 GLN A 26 8.384 -2.080 3.751 1.00 0.00 H new ATOM 0 HG3 GLN A 26 7.507 -1.789 5.239 1.00 0.00 H new ATOM 0 HE21 GLN A 26 9.021 -1.760 7.303 1.00 0.00 H new ATOM 0 HE22 GLN A 26 10.501 -0.812 7.123 1.00 0.00 H new ATOM 416 N ASN A 27 8.212 -6.716 4.309 1.00 0.00 N ATOM 417 CA ASN A 27 8.616 -7.973 3.692 1.00 0.00 C ATOM 418 C ASN A 27 7.637 -8.428 2.599 1.00 0.00 C ATOM 419 O ASN A 27 8.090 -8.941 1.581 1.00 0.00 O ATOM 420 CB ASN A 27 8.836 -9.040 4.778 1.00 0.00 C ATOM 421 CG ASN A 27 9.146 -10.416 4.202 1.00 0.00 C ATOM 422 OD1 ASN A 27 8.259 -11.262 4.111 1.00 0.00 O ATOM 423 ND2 ASN A 27 10.404 -10.648 3.828 1.00 0.00 N ATOM 0 H ASN A 27 8.181 -6.764 5.327 1.00 0.00 H new ATOM 0 HA ASN A 27 9.564 -7.816 3.178 1.00 0.00 H new ATOM 0 HB2 ASN A 27 9.656 -8.729 5.425 1.00 0.00 H new ATOM 0 HB3 ASN A 27 7.945 -9.105 5.402 1.00 0.00 H new ATOM 0 HD21 ASN A 27 10.663 -11.558 3.448 1.00 0.00 H new ATOM 0 HD22 ASN A 27 11.107 -9.915 3.922 1.00 0.00 H new ATOM 430 N LEU A 28 6.320 -8.216 2.767 1.00 0.00 N ATOM 431 CA LEU A 28 5.333 -8.530 1.731 1.00 0.00 C ATOM 432 C LEU A 28 5.705 -7.822 0.421 1.00 0.00 C ATOM 433 O LEU A 28 5.861 -8.451 -0.624 1.00 0.00 O ATOM 434 CB LEU A 28 3.903 -8.104 2.139 1.00 0.00 C ATOM 435 CG LEU A 28 3.402 -8.500 3.536 1.00 0.00 C ATOM 436 CD1 LEU A 28 1.935 -8.121 3.742 1.00 0.00 C ATOM 437 CD2 LEU A 28 3.552 -9.988 3.802 1.00 0.00 C ATOM 0 H LEU A 28 5.917 -7.825 3.619 1.00 0.00 H new ATOM 0 HA LEU A 28 5.342 -9.612 1.597 1.00 0.00 H new ATOM 0 HB2 LEU A 28 3.842 -7.019 2.058 1.00 0.00 H new ATOM 0 HB3 LEU A 28 3.210 -8.517 1.406 1.00 0.00 H new ATOM 0 HG LEU A 28 4.027 -7.946 4.237 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.619 -8.418 4.742 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.819 -7.043 3.630 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.320 -8.631 3.001 1.00 0.00 H new ATOM 0 HD21 LEU A 28 3.184 -10.218 4.802 1.00 0.00 H new ATOM 0 HD22 LEU A 28 2.976 -10.549 3.066 1.00 0.00 H new ATOM 0 HD23 LEU A 28 4.603 -10.266 3.729 1.00 0.00 H new ATOM 449 N LYS A 29 5.832 -6.495 0.506 1.00 0.00 N ATOM 450 CA LYS A 29 6.054 -5.572 -0.596 1.00 0.00 C ATOM 451 C LYS A 29 7.438 -5.777 -1.223 1.00 0.00 C ATOM 452 O LYS A 29 7.593 -5.658 -2.438 1.00 0.00 O ATOM 453 CB LYS A 29 5.873 -4.164 -0.006 1.00 0.00 C ATOM 454 CG LYS A 29 5.767 -3.031 -1.028 1.00 0.00 C ATOM 455 CD LYS A 29 5.311 -1.717 -0.374 1.00 0.00 C ATOM 456 CE LYS A 29 6.112 -1.311 0.874 1.00 0.00 C ATOM 457 NZ LYS A 29 7.551 -1.149 0.599 1.00 0.00 N ATOM 0 H LYS A 29 5.778 -6.013 1.403 1.00 0.00 H new ATOM 0 HA LYS A 29 5.350 -5.736 -1.412 1.00 0.00 H new ATOM 0 HB2 LYS A 29 4.974 -4.160 0.610 1.00 0.00 H new ATOM 0 HB3 LYS A 29 6.714 -3.955 0.656 1.00 0.00 H new ATOM 0 HG2 LYS A 29 6.734 -2.882 -1.508 1.00 0.00 H new ATOM 0 HG3 LYS A 29 5.062 -3.312 -1.811 1.00 0.00 H new ATOM 0 HD2 LYS A 29 5.381 -0.917 -1.111 1.00 0.00 H new ATOM 0 HD3 LYS A 29 4.260 -1.808 -0.101 1.00 0.00 H new ATOM 0 HE2 LYS A 29 5.714 -0.376 1.268 1.00 0.00 H new ATOM 0 HE3 LYS A 29 5.977 -2.066 1.649 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 8.074 -1.111 1.497 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 7.889 -1.955 0.035 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 7.706 -0.267 0.071 1.00 0.00 H new ATOM 471 N LYS A 30 8.432 -6.103 -0.388 1.00 0.00 N ATOM 472 CA LYS A 30 9.816 -6.306 -0.788 1.00 0.00 C ATOM 473 C LYS A 30 9.998 -7.638 -1.516 1.00 0.00 C ATOM 474 O LYS A 30 10.642 -7.672 -2.562 1.00 0.00 O ATOM 475 CB LYS A 30 10.718 -6.202 0.448 1.00 0.00 C ATOM 476 CG LYS A 30 10.833 -4.736 0.878 1.00 0.00 C ATOM 477 CD LYS A 30 11.643 -4.594 2.168 1.00 0.00 C ATOM 478 CE LYS A 30 11.681 -3.116 2.569 1.00 0.00 C ATOM 479 NZ LYS A 30 12.415 -2.909 3.827 1.00 0.00 N ATOM 0 H LYS A 30 8.284 -6.235 0.612 1.00 0.00 H new ATOM 0 HA LYS A 30 10.102 -5.528 -1.496 1.00 0.00 H new ATOM 0 HB2 LYS A 30 10.307 -6.799 1.262 1.00 0.00 H new ATOM 0 HB3 LYS A 30 11.706 -6.605 0.225 1.00 0.00 H new ATOM 0 HG2 LYS A 30 11.306 -4.159 0.084 1.00 0.00 H new ATOM 0 HG3 LYS A 30 9.837 -4.319 1.025 1.00 0.00 H new ATOM 0 HD2 LYS A 30 11.193 -5.189 2.963 1.00 0.00 H new ATOM 0 HD3 LYS A 30 12.655 -4.971 2.021 1.00 0.00 H new ATOM 0 HE2 LYS A 30 12.151 -2.536 1.775 1.00 0.00 H new ATOM 0 HE3 LYS A 30 10.663 -2.743 2.677 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 11.942 -2.172 4.388 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 12.434 -3.797 4.368 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 13.389 -2.611 3.616 1.00 0.00 H new ATOM 493 N GLU A 31 9.423 -8.729 -0.992 1.00 0.00 N ATOM 494 CA GLU A 31 9.458 -10.035 -1.645 1.00 0.00 C ATOM 495 C GLU A 31 8.727 -9.993 -2.988 1.00 0.00 C ATOM 496 O GLU A 31 9.195 -10.588 -3.957 1.00 0.00 O ATOM 497 CB GLU A 31 8.855 -11.108 -0.731 1.00 0.00 C ATOM 498 CG GLU A 31 9.800 -11.409 0.440 1.00 0.00 C ATOM 499 CD GLU A 31 9.234 -12.445 1.408 1.00 0.00 C ATOM 500 OE1 GLU A 31 10.012 -13.088 2.110 1.00 0.00 O ATOM 501 OE2 GLU A 31 7.878 -12.577 1.445 1.00 0.00 O ATOM 0 H GLU A 31 8.922 -8.726 -0.104 1.00 0.00 H new ATOM 0 HA GLU A 31 10.499 -10.293 -1.837 1.00 0.00 H new ATOM 0 HB2 GLU A 31 7.891 -10.770 -0.351 1.00 0.00 H new ATOM 0 HB3 GLU A 31 8.671 -12.019 -1.301 1.00 0.00 H new ATOM 0 HG2 GLU A 31 10.753 -11.767 0.049 1.00 0.00 H new ATOM 0 HG3 GLU A 31 10.004 -10.486 0.982 1.00 0.00 H new ATOM 509 N LYS A 32 7.609 -9.260 -3.058 1.00 0.00 N ATOM 510 CA LYS A 32 6.913 -8.996 -4.312 1.00 0.00 C ATOM 511 C LYS A 32 7.759 -8.162 -5.283 1.00 0.00 C ATOM 512 O LYS A 32 7.473 -8.158 -6.479 1.00 0.00 O ATOM 513 CB LYS A 32 5.585 -8.288 -4.022 1.00 0.00 C ATOM 514 CG LYS A 32 4.512 -9.281 -3.562 1.00 0.00 C ATOM 515 CD LYS A 32 3.193 -8.561 -3.270 1.00 0.00 C ATOM 516 CE LYS A 32 2.462 -8.115 -4.543 1.00 0.00 C ATOM 517 NZ LYS A 32 1.252 -7.339 -4.220 1.00 0.00 N ATOM 0 H LYS A 32 7.166 -8.835 -2.243 1.00 0.00 H new ATOM 0 HA LYS A 32 6.724 -9.954 -4.796 1.00 0.00 H new ATOM 0 HB2 LYS A 32 5.735 -7.530 -3.253 1.00 0.00 H new ATOM 0 HB3 LYS A 32 5.244 -7.770 -4.918 1.00 0.00 H new ATOM 0 HG2 LYS A 32 4.356 -10.037 -4.332 1.00 0.00 H new ATOM 0 HG3 LYS A 32 4.852 -9.802 -2.667 1.00 0.00 H new ATOM 0 HD2 LYS A 32 2.543 -9.222 -2.697 1.00 0.00 H new ATOM 0 HD3 LYS A 32 3.391 -7.689 -2.646 1.00 0.00 H new ATOM 0 HE2 LYS A 32 3.131 -7.512 -5.157 1.00 0.00 H new ATOM 0 HE3 LYS A 32 2.189 -8.989 -5.134 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 0.408 -7.910 -4.427 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 1.260 -7.087 -3.211 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 1.232 -6.472 -4.793 1.00 0.00 H new ATOM 531 N GLY A 33 8.790 -7.461 -4.794 1.00 0.00 N ATOM 532 CA GLY A 33 9.685 -6.674 -5.627 1.00 0.00 C ATOM 533 C GLY A 33 9.095 -5.312 -5.991 1.00 0.00 C ATOM 534 O GLY A 33 9.565 -4.682 -6.937 1.00 0.00 O ATOM 0 H GLY A 33 9.021 -7.429 -3.801 1.00 0.00 H new ATOM 0 HA2 GLY A 33 10.630 -6.529 -5.104 1.00 0.00 H new ATOM 0 HA3 GLY A 33 9.907 -7.227 -6.540 1.00 0.00 H new ATOM 538 N LEU A 34 8.067 -4.859 -5.262 1.00 0.00 N ATOM 539 CA LEU A 34 7.440 -3.569 -5.490 1.00 0.00 C ATOM 540 C LEU A 34 8.376 -2.471 -4.980 1.00 0.00 C ATOM 541 O LEU A 34 8.924 -1.708 -5.773 1.00 0.00 O ATOM 542 CB LEU A 34 6.077 -3.512 -4.782 1.00 0.00 C ATOM 543 CG LEU A 34 5.057 -4.554 -5.264 1.00 0.00 C ATOM 544 CD1 LEU A 34 3.848 -4.531 -4.322 1.00 0.00 C ATOM 545 CD2 LEU A 34 4.594 -4.280 -6.696 1.00 0.00 C ATOM 0 H LEU A 34 7.651 -5.387 -4.495 1.00 0.00 H new ATOM 0 HA LEU A 34 7.265 -3.419 -6.555 1.00 0.00 H new ATOM 0 HB2 LEU A 34 6.234 -3.645 -3.712 1.00 0.00 H new ATOM 0 HB3 LEU A 34 5.653 -2.518 -4.921 1.00 0.00 H new ATOM 0 HG LEU A 34 5.536 -5.533 -5.255 1.00 0.00 H new ATOM 0 HD11 LEU A 34 3.115 -5.267 -4.653 1.00 0.00 H new ATOM 0 HD12 LEU A 34 4.171 -4.771 -3.309 1.00 0.00 H new ATOM 0 HD13 LEU A 34 3.397 -3.539 -4.333 1.00 0.00 H new ATOM 0 HD21 LEU A 34 3.873 -5.040 -6.997 1.00 0.00 H new ATOM 0 HD22 LEU A 34 4.126 -3.297 -6.745 1.00 0.00 H new ATOM 0 HD23 LEU A 34 5.452 -4.307 -7.367 1.00 0.00 H new ATOM 557 N PHE A 35 8.550 -2.404 -3.654 1.00 0.00 N ATOM 558 CA PHE A 35 9.373 -1.419 -2.965 1.00 0.00 C ATOM 559 C PHE A 35 9.874 -2.010 -1.645 1.00 0.00 C ATOM 560 O PHE A 35 9.108 -2.784 -1.031 1.00 0.00 O ATOM 561 CB PHE A 35 8.558 -0.147 -2.689 1.00 0.00 C ATOM 562 CG PHE A 35 8.054 0.585 -3.917 1.00 0.00 C ATOM 563 CD1 PHE A 35 8.872 1.527 -4.566 1.00 0.00 C ATOM 564 CD2 PHE A 35 6.764 0.319 -4.415 1.00 0.00 C ATOM 565 CE1 PHE A 35 8.400 2.204 -5.705 1.00 0.00 C ATOM 566 CE2 PHE A 35 6.299 0.984 -5.562 1.00 0.00 C ATOM 567 CZ PHE A 35 7.113 1.935 -6.201 1.00 0.00 C ATOM 568 OXT PHE A 35 11.000 -1.646 -1.243 1.00 0.00 O ATOM 0 H PHE A 35 8.103 -3.061 -3.014 1.00 0.00 H new ATOM 0 HA PHE A 35 10.224 -1.160 -3.595 1.00 0.00 H new ATOM 0 HB2 PHE A 35 7.702 -0.413 -2.069 1.00 0.00 H new ATOM 0 HB3 PHE A 35 9.173 0.538 -2.106 1.00 0.00 H new ATOM 0 HD1 PHE A 35 9.864 1.731 -4.190 1.00 0.00 H new ATOM 0 HD2 PHE A 35 6.130 -0.398 -3.914 1.00 0.00 H new ATOM 0 HE1 PHE A 35 9.027 2.931 -6.199 1.00 0.00 H new ATOM 0 HE2 PHE A 35 5.316 0.764 -5.953 1.00 0.00 H new ATOM 0 HZ PHE A 35 6.750 2.459 -7.073 1.00 0.00 H new TER 578 PHE A 35