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= 1.19 K(o=3.9,f=-9.1!) USER MOD Set 1.2: A 29 LYS NZ :NH3+ -143:sc= 1.33 (180deg=0.944) USER MOD Set 1.3: A 30 LYS NZ :NH3+ -179:sc= 1.34 (180deg=0.775) USER MOD Single : A 2 SER OG : rot 180:sc= 0.511 USER MOD Single : A 7 THR OG1 : rot -3:sc= 0.155 USER MOD Single : A 8 GLN : amide:sc=-0.00725 K(o=-0.0073,f=-1.2) USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot 160:sc= 0.906 USER MOD Single : A 18 SER OG : rot -18:sc= 0.583 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 GLN : amide:sc= -0.841 K(o=-0.84,f=-6!) USER MOD Single : A 27 ASN : amide:sc= 0.229 K(o=0.23,f=-0.47) USER MOD Single : A 32 LYS NZ :NH3+ -147:sc= 0.665 (180deg=-0.492) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 6.693 3.625 -5.040 1.00 0.00 C HETATM 2 O ACE A 0 6.397 2.486 -5.394 1.00 0.00 O HETATM 3 CH3 ACE A 0 7.833 4.371 -5.722 1.00 0.00 C HETATM 0 H1 ACE A 0 7.450 5.287 -6.172 1.00 0.00 H new HETATM 0 H2 ACE A 0 8.597 4.620 -4.985 1.00 0.00 H new HETATM 0 H3 ACE A 0 8.268 3.740 -6.497 1.00 0.00 H new ATOM 7 N LEU A 1 6.055 4.282 -4.064 1.00 0.00 N ATOM 8 CA LEU A 1 4.922 3.742 -3.328 1.00 0.00 C ATOM 9 C LEU A 1 4.087 4.904 -2.797 1.00 0.00 C ATOM 10 O LEU A 1 4.438 5.519 -1.792 1.00 0.00 O ATOM 11 CB LEU A 1 5.427 2.806 -2.215 1.00 0.00 C ATOM 12 CG LEU A 1 4.365 2.089 -1.356 1.00 0.00 C ATOM 13 CD1 LEU A 1 3.663 3.003 -0.345 1.00 0.00 C ATOM 14 CD2 LEU A 1 3.323 1.339 -2.192 1.00 0.00 C ATOM 0 H LEU A 1 6.322 5.220 -3.764 1.00 0.00 H new ATOM 0 HA LEU A 1 4.282 3.142 -3.975 1.00 0.00 H new ATOM 0 HB2 LEU A 1 6.058 2.046 -2.675 1.00 0.00 H new ATOM 0 HB3 LEU A 1 6.063 3.388 -1.548 1.00 0.00 H new ATOM 0 HG LEU A 1 4.941 1.357 -0.789 1.00 0.00 H new ATOM 0 HD11 LEU A 1 2.931 2.426 0.220 1.00 0.00 H new ATOM 0 HD12 LEU A 1 4.400 3.423 0.339 1.00 0.00 H new ATOM 0 HD13 LEU A 1 3.157 3.811 -0.874 1.00 0.00 H new ATOM 0 HD21 LEU A 1 2.604 0.856 -1.530 1.00 0.00 H new ATOM 0 HD22 LEU A 1 2.802 2.043 -2.841 1.00 0.00 H new ATOM 0 HD23 LEU A 1 3.820 0.584 -2.801 1.00 0.00 H new ATOM 26 N SER A 2 2.978 5.196 -3.484 1.00 0.00 N ATOM 27 CA SER A 2 1.934 6.104 -3.032 1.00 0.00 C ATOM 28 C SER A 2 0.812 5.274 -2.405 1.00 0.00 C ATOM 29 O SER A 2 0.785 4.053 -2.554 1.00 0.00 O ATOM 30 CB SER A 2 1.414 6.906 -4.229 1.00 0.00 C ATOM 31 OG SER A 2 0.844 6.039 -5.190 1.00 0.00 O ATOM 0 H SER A 2 2.782 4.790 -4.399 1.00 0.00 H new ATOM 0 HA SER A 2 2.321 6.803 -2.290 1.00 0.00 H new ATOM 0 HB2 SER A 2 0.670 7.629 -3.895 1.00 0.00 H new ATOM 0 HB3 SER A 2 2.230 7.472 -4.678 1.00 0.00 H new ATOM 0 HG SER A 2 0.514 6.564 -5.949 1.00 0.00 H new ATOM 37 N ILE A 3 -0.138 5.931 -1.731 1.00 0.00 N ATOM 38 CA ILE A 3 -1.326 5.290 -1.190 1.00 0.00 C ATOM 39 C ILE A 3 -2.076 4.569 -2.322 1.00 0.00 C ATOM 40 O ILE A 3 -2.561 3.454 -2.135 1.00 0.00 O ATOM 41 CB ILE A 3 -2.175 6.361 -0.458 1.00 0.00 C ATOM 42 CG1 ILE A 3 -2.027 6.093 1.046 1.00 0.00 C ATOM 43 CG2 ILE A 3 -3.664 6.346 -0.851 1.00 0.00 C ATOM 44 CD1 ILE A 3 -2.792 7.071 1.945 1.00 0.00 C ATOM 0 H ILE A 3 -0.097 6.934 -1.548 1.00 0.00 H new ATOM 0 HA ILE A 3 -1.074 4.525 -0.456 1.00 0.00 H new ATOM 0 HB ILE A 3 -1.811 7.348 -0.743 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -2.371 5.080 1.257 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -0.969 6.131 1.307 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -4.194 7.122 -0.299 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -3.760 6.532 -1.921 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -4.094 5.373 -0.612 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -2.631 6.807 2.990 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -2.433 8.085 1.768 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -3.857 7.018 1.717 1.00 0.00 H new ATOM 56 N GLU A 4 -2.140 5.201 -3.503 1.00 0.00 N ATOM 57 CA GLU A 4 -2.798 4.651 -4.676 1.00 0.00 C ATOM 58 C GLU A 4 -2.053 3.419 -5.180 1.00 0.00 C ATOM 59 O GLU A 4 -2.679 2.403 -5.463 1.00 0.00 O ATOM 60 CB GLU A 4 -2.886 5.713 -5.778 1.00 0.00 C ATOM 61 CG GLU A 4 -4.066 6.659 -5.534 1.00 0.00 C ATOM 62 CD GLU A 4 -4.190 7.683 -6.658 1.00 0.00 C ATOM 63 OE1 GLU A 4 -3.843 8.845 -6.456 1.00 0.00 O ATOM 64 OE2 GLU A 4 -4.690 7.215 -7.837 1.00 0.00 O ATOM 0 H GLU A 4 -1.728 6.120 -3.663 1.00 0.00 H new ATOM 0 HA GLU A 4 -3.808 4.350 -4.399 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -1.958 6.284 -5.813 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -2.998 5.228 -6.748 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -4.988 6.083 -5.459 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -3.933 7.173 -4.582 1.00 0.00 H new ATOM 72 N ASP A 5 -0.721 3.490 -5.281 1.00 0.00 N ATOM 73 CA ASP A 5 0.084 2.336 -5.656 1.00 0.00 C ATOM 74 C ASP A 5 -0.137 1.182 -4.674 1.00 0.00 C ATOM 75 O ASP A 5 -0.178 0.028 -5.087 1.00 0.00 O ATOM 76 CB ASP A 5 1.561 2.730 -5.716 1.00 0.00 C ATOM 77 CG ASP A 5 2.429 1.603 -6.267 1.00 0.00 C ATOM 78 OD1 ASP A 5 3.215 1.029 -5.517 1.00 0.00 O ATOM 79 OD2 ASP A 5 2.266 1.312 -7.589 1.00 0.00 O ATOM 0 H ASP A 5 -0.183 4.339 -5.107 1.00 0.00 H new ATOM 0 HA ASP A 5 -0.224 1.995 -6.644 1.00 0.00 H new ATOM 0 HB2 ASP A 5 1.675 3.615 -6.342 1.00 0.00 H new ATOM 0 HB3 ASP A 5 1.906 2.999 -4.717 1.00 0.00 H new ATOM 85 N PHE A 6 -0.300 1.497 -3.383 1.00 0.00 N ATOM 86 CA PHE A 6 -0.545 0.509 -2.341 1.00 0.00 C ATOM 87 C PHE A 6 -1.804 -0.307 -2.649 1.00 0.00 C ATOM 88 O PHE A 6 -1.737 -1.529 -2.754 1.00 0.00 O ATOM 89 CB PHE A 6 -0.632 1.186 -0.958 1.00 0.00 C ATOM 90 CG PHE A 6 0.119 0.475 0.153 1.00 0.00 C ATOM 91 CD1 PHE A 6 0.131 -0.931 0.237 1.00 0.00 C ATOM 92 CD2 PHE A 6 0.840 1.230 1.097 1.00 0.00 C ATOM 93 CE1 PHE A 6 0.988 -1.572 1.145 1.00 0.00 C ATOM 94 CE2 PHE A 6 1.683 0.589 2.018 1.00 0.00 C ATOM 95 CZ PHE A 6 1.813 -0.808 1.989 1.00 0.00 C ATOM 0 H PHE A 6 -0.264 2.455 -3.036 1.00 0.00 H new ATOM 0 HA PHE A 6 0.296 -0.183 -2.318 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -0.248 2.202 -1.043 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -1.681 1.265 -0.674 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -0.519 -1.516 -0.397 1.00 0.00 H new ATOM 0 HD2 PHE A 6 0.744 2.306 1.113 1.00 0.00 H new ATOM 0 HE1 PHE A 6 1.014 -2.651 1.195 1.00 0.00 H new ATOM 0 HE2 PHE A 6 2.230 1.169 2.747 1.00 0.00 H new ATOM 0 HZ PHE A 6 2.546 -1.296 2.614 1.00 0.00 H new ATOM 105 N THR A 7 -2.954 0.355 -2.817 1.00 0.00 N ATOM 106 CA THR A 7 -4.208 -0.302 -3.120 1.00 0.00 C ATOM 107 C THR A 7 -4.133 -1.036 -4.461 1.00 0.00 C ATOM 108 O THR A 7 -4.510 -2.201 -4.545 1.00 0.00 O ATOM 109 CB THR A 7 -5.316 0.757 -3.114 1.00 0.00 C ATOM 110 OG1 THR A 7 -4.955 1.878 -3.891 1.00 0.00 O ATOM 111 CG2 THR A 7 -5.637 1.223 -1.692 1.00 0.00 C ATOM 0 H THR A 7 -3.030 1.370 -2.744 1.00 0.00 H new ATOM 0 HA THR A 7 -4.427 -1.058 -2.366 1.00 0.00 H new ATOM 0 HB THR A 7 -6.200 0.288 -3.545 1.00 0.00 H new ATOM 0 HG1 THR A 7 -4.043 1.761 -4.231 1.00 0.00 H new ATOM 0 HG21 THR A 7 -6.427 1.974 -1.725 1.00 0.00 H new ATOM 0 HG22 THR A 7 -5.969 0.373 -1.097 1.00 0.00 H new ATOM 0 HG23 THR A 7 -4.744 1.655 -1.240 1.00 0.00 H new ATOM 119 N GLN A 8 -3.653 -0.351 -5.503 1.00 0.00 N ATOM 120 CA GLN A 8 -3.668 -0.830 -6.878 1.00 0.00 C ATOM 121 C GLN A 8 -2.708 -2.002 -7.093 1.00 0.00 C ATOM 122 O GLN A 8 -3.138 -3.089 -7.476 1.00 0.00 O ATOM 123 CB GLN A 8 -3.333 0.332 -7.823 1.00 0.00 C ATOM 124 CG GLN A 8 -4.441 1.398 -7.831 1.00 0.00 C ATOM 125 CD GLN A 8 -4.010 2.694 -8.519 1.00 0.00 C ATOM 126 OE1 GLN A 8 -2.828 2.921 -8.769 1.00 0.00 O ATOM 127 NE2 GLN A 8 -4.976 3.562 -8.824 1.00 0.00 N ATOM 0 H GLN A 8 -3.234 0.574 -5.406 1.00 0.00 H new ATOM 0 HA GLN A 8 -4.668 -1.204 -7.098 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -2.391 0.789 -7.518 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -3.189 -0.051 -8.833 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -5.320 0.998 -8.337 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -4.736 1.617 -6.805 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -5.947 3.343 -8.603 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -4.743 4.445 -9.279 1.00 0.00 H new ATOM 136 N ALA A 9 -1.407 -1.775 -6.881 1.00 0.00 N ATOM 137 CA ALA A 9 -0.361 -2.739 -7.197 1.00 0.00 C ATOM 138 C ALA A 9 -0.405 -3.940 -6.255 1.00 0.00 C ATOM 139 O ALA A 9 -0.031 -5.043 -6.653 1.00 0.00 O ATOM 140 CB ALA A 9 1.019 -2.071 -7.158 1.00 0.00 C ATOM 0 H ALA A 9 -1.053 -0.906 -6.481 1.00 0.00 H new ATOM 0 HA ALA A 9 -0.541 -3.104 -8.208 1.00 0.00 H new ATOM 0 HB1 ALA A 9 1.787 -2.807 -7.397 1.00 0.00 H new ATOM 0 HB2 ALA A 9 1.053 -1.262 -7.888 1.00 0.00 H new ATOM 0 HB3 ALA A 9 1.200 -1.668 -6.162 1.00 0.00 H new ATOM 146 N PHE A 10 -0.849 -3.733 -5.007 1.00 0.00 N ATOM 147 CA PHE A 10 -0.917 -4.808 -4.031 1.00 0.00 C ATOM 148 C PHE A 10 -2.243 -5.550 -4.162 1.00 0.00 C ATOM 149 O PHE A 10 -2.258 -6.778 -4.230 1.00 0.00 O ATOM 150 CB PHE A 10 -0.672 -4.294 -2.606 1.00 0.00 C ATOM 151 CG PHE A 10 0.206 -5.216 -1.783 1.00 0.00 C ATOM 152 CD1 PHE A 10 -0.046 -6.601 -1.730 1.00 0.00 C ATOM 153 CD2 PHE A 10 1.336 -4.695 -1.132 1.00 0.00 C ATOM 154 CE1 PHE A 10 0.940 -7.474 -1.241 1.00 0.00 C ATOM 155 CE2 PHE A 10 2.318 -5.566 -0.643 1.00 0.00 C ATOM 156 CZ PHE A 10 2.150 -6.955 -0.754 1.00 0.00 C ATOM 0 H PHE A 10 -1.164 -2.828 -4.658 1.00 0.00 H new ATOM 0 HA PHE A 10 -0.116 -5.518 -4.238 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -0.207 -3.309 -2.656 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -1.630 -4.169 -2.102 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -0.996 -6.991 -2.065 1.00 0.00 H new ATOM 0 HD2 PHE A 10 1.447 -3.628 -1.009 1.00 0.00 H new ATOM 0 HE1 PHE A 10 0.768 -8.540 -1.240 1.00 0.00 H new ATOM 0 HE2 PHE A 10 3.208 -5.167 -0.179 1.00 0.00 H new ATOM 0 HZ PHE A 10 2.949 -7.622 -0.466 1.00 0.00 H new ATOM 166 N GLY A 11 -3.345 -4.795 -4.196 1.00 0.00 N ATOM 167 CA GLY A 11 -4.695 -5.337 -4.175 1.00 0.00 C ATOM 168 C GLY A 11 -5.246 -5.429 -2.750 1.00 0.00 C ATOM 169 O GLY A 11 -6.107 -6.268 -2.491 1.00 0.00 O ATOM 0 H GLY A 11 -3.317 -3.776 -4.239 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -5.349 -4.708 -4.778 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -4.697 -6.327 -4.630 1.00 0.00 H new ATOM 173 N MET A 12 -4.762 -4.582 -1.829 1.00 0.00 N ATOM 174 CA MET A 12 -5.276 -4.499 -0.466 1.00 0.00 C ATOM 175 C MET A 12 -5.049 -3.103 0.107 1.00 0.00 C ATOM 176 O MET A 12 -4.082 -2.427 -0.244 1.00 0.00 O ATOM 177 CB MET A 12 -4.654 -5.578 0.436 1.00 0.00 C ATOM 178 CG MET A 12 -3.157 -5.374 0.711 1.00 0.00 C ATOM 179 SD MET A 12 -2.181 -6.898 0.879 1.00 0.00 S ATOM 180 CE MET A 12 -2.801 -7.568 2.444 1.00 0.00 C ATOM 0 H MET A 12 -3.997 -3.933 -2.017 1.00 0.00 H new ATOM 0 HA MET A 12 -6.350 -4.684 -0.499 1.00 0.00 H new ATOM 0 HB2 MET A 12 -5.188 -5.596 1.386 1.00 0.00 H new ATOM 0 HB3 MET A 12 -4.798 -6.553 -0.029 1.00 0.00 H new ATOM 0 HG2 MET A 12 -2.734 -4.779 -0.098 1.00 0.00 H new ATOM 0 HG3 MET A 12 -3.049 -4.791 1.625 1.00 0.00 H new ATOM 0 HE1 MET A 12 -2.288 -8.503 2.668 1.00 0.00 H new ATOM 0 HE2 MET A 12 -2.617 -6.852 3.245 1.00 0.00 H new ATOM 0 HE3 MET A 12 -3.872 -7.753 2.362 1.00 0.00 H new ATOM 190 N THR A 13 -5.951 -2.691 1.002 1.00 0.00 N ATOM 191 CA THR A 13 -5.868 -1.420 1.708 1.00 0.00 C ATOM 192 C THR A 13 -4.591 -1.353 2.540 1.00 0.00 C ATOM 193 O THR A 13 -4.176 -2.364 3.106 1.00 0.00 O ATOM 194 CB THR A 13 -7.091 -1.221 2.625 1.00 0.00 C ATOM 195 OG1 THR A 13 -6.931 -0.139 3.507 1.00 0.00 O ATOM 196 CG2 THR A 13 -7.458 -2.491 3.398 1.00 0.00 C ATOM 0 H THR A 13 -6.770 -3.243 1.257 1.00 0.00 H new ATOM 0 HA THR A 13 -5.853 -0.625 0.963 1.00 0.00 H new ATOM 0 HB THR A 13 -7.920 -0.987 1.957 1.00 0.00 H new ATOM 0 HG1 THR A 13 -7.809 0.152 3.830 1.00 0.00 H new ATOM 0 HG21 THR A 13 -8.326 -2.295 4.028 1.00 0.00 H new ATOM 0 HG22 THR A 13 -7.693 -3.290 2.695 1.00 0.00 H new ATOM 0 HG23 THR A 13 -6.617 -2.793 4.022 1.00 0.00 H new ATOM 204 N PRO A 14 -3.995 -0.159 2.678 1.00 0.00 N ATOM 205 CA PRO A 14 -2.930 0.056 3.633 1.00 0.00 C ATOM 206 C PRO A 14 -3.456 -0.112 5.068 1.00 0.00 C ATOM 207 O PRO A 14 -2.644 -0.215 5.981 1.00 0.00 O ATOM 208 CB PRO A 14 -2.427 1.478 3.375 1.00 0.00 C ATOM 209 CG PRO A 14 -3.666 2.189 2.834 1.00 0.00 C ATOM 210 CD PRO A 14 -4.350 1.092 2.022 1.00 0.00 C ATOM 0 HA PRO A 14 -2.122 -0.667 3.520 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -2.059 1.947 4.287 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -1.608 1.492 2.656 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -4.305 2.558 3.637 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -3.403 3.047 2.216 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -5.431 1.233 2.005 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -4.011 1.102 0.986 1.00 0.00 H new ATOM 218 N ALA A 15 -4.785 -0.155 5.282 1.00 0.00 N ATOM 219 CA ALA A 15 -5.355 -0.274 6.622 1.00 0.00 C ATOM 220 C ALA A 15 -5.205 -1.705 7.137 1.00 0.00 C ATOM 221 O ALA A 15 -4.708 -1.924 8.241 1.00 0.00 O ATOM 222 CB ALA A 15 -6.824 0.162 6.624 1.00 0.00 C ATOM 0 H ALA A 15 -5.479 -0.108 4.536 1.00 0.00 H new ATOM 0 HA ALA A 15 -4.809 0.388 7.294 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -7.231 0.066 7.631 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -6.896 1.201 6.301 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -7.392 -0.470 5.942 1.00 0.00 H new ATOM 228 N ALA A 16 -5.613 -2.683 6.320 1.00 0.00 N ATOM 229 CA ALA A 16 -5.378 -4.094 6.612 1.00 0.00 C ATOM 230 C ALA A 16 -3.879 -4.362 6.738 1.00 0.00 C ATOM 231 O ALA A 16 -3.444 -5.088 7.629 1.00 0.00 O ATOM 232 CB ALA A 16 -5.981 -4.981 5.516 1.00 0.00 C ATOM 0 H ALA A 16 -6.111 -2.517 5.446 1.00 0.00 H new ATOM 0 HA ALA A 16 -5.863 -4.336 7.558 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -5.795 -6.029 5.752 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -7.056 -4.807 5.458 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -5.522 -4.738 4.558 1.00 0.00 H new ATOM 238 N PHE A 17 -3.100 -3.757 5.837 1.00 0.00 N ATOM 239 CA PHE A 17 -1.658 -3.901 5.779 1.00 0.00 C ATOM 240 C PHE A 17 -0.995 -3.435 7.077 1.00 0.00 C ATOM 241 O PHE A 17 -0.155 -4.142 7.627 1.00 0.00 O ATOM 242 CB PHE A 17 -1.139 -3.100 4.580 1.00 0.00 C ATOM 243 CG PHE A 17 0.072 -3.702 3.919 1.00 0.00 C ATOM 244 CD1 PHE A 17 -0.048 -4.801 3.055 1.00 0.00 C ATOM 245 CD2 PHE A 17 1.336 -3.158 4.192 1.00 0.00 C ATOM 246 CE1 PHE A 17 1.101 -5.355 2.468 1.00 0.00 C ATOM 247 CE2 PHE A 17 2.487 -3.730 3.635 1.00 0.00 C ATOM 248 CZ PHE A 17 2.366 -4.825 2.767 1.00 0.00 C ATOM 0 H PHE A 17 -3.472 -3.141 5.114 1.00 0.00 H new ATOM 0 HA PHE A 17 -1.405 -4.954 5.659 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -1.937 -3.012 3.842 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -0.896 -2.090 4.909 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -1.021 -5.219 2.842 1.00 0.00 H new ATOM 0 HD2 PHE A 17 1.422 -2.294 4.835 1.00 0.00 H new ATOM 0 HE1 PHE A 17 1.012 -6.188 1.787 1.00 0.00 H new ATOM 0 HE2 PHE A 17 3.462 -3.330 3.873 1.00 0.00 H new ATOM 0 HZ PHE A 17 3.250 -5.262 2.327 1.00 0.00 H new ATOM 258 N SER A 18 -1.380 -2.245 7.554 1.00 0.00 N ATOM 259 CA SER A 18 -0.748 -1.550 8.669 1.00 0.00 C ATOM 260 C SER A 18 -0.880 -2.325 9.980 1.00 0.00 C ATOM 261 O SER A 18 -0.007 -2.220 10.840 1.00 0.00 O ATOM 262 CB SER A 18 -1.291 -0.124 8.812 1.00 0.00 C ATOM 263 OG SER A 18 -2.691 -0.111 8.983 1.00 0.00 O ATOM 0 H SER A 18 -2.165 -1.728 7.158 1.00 0.00 H new ATOM 0 HA SER A 18 0.316 -1.485 8.442 1.00 0.00 H new ATOM 0 HB2 SER A 18 -0.816 0.362 9.664 1.00 0.00 H new ATOM 0 HB3 SER A 18 -1.028 0.456 7.927 1.00 0.00 H new ATOM 0 HG SER A 18 -3.064 -0.969 8.691 1.00 0.00 H new ATOM 269 N ALA A 19 -1.964 -3.099 10.119 1.00 0.00 N ATOM 270 CA ALA A 19 -2.241 -3.913 11.291 1.00 0.00 C ATOM 271 C ALA A 19 -1.148 -4.950 11.563 1.00 0.00 C ATOM 272 O ALA A 19 -0.963 -5.337 12.716 1.00 0.00 O ATOM 273 CB ALA A 19 -3.600 -4.597 11.121 1.00 0.00 C ATOM 0 H ALA A 19 -2.683 -3.173 9.400 1.00 0.00 H new ATOM 0 HA ALA A 19 -2.261 -3.252 12.158 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -3.812 -5.209 11.998 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -4.377 -3.840 11.010 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -3.580 -5.230 10.234 1.00 0.00 H new ATOM 279 N LEU A 20 -0.429 -5.415 10.529 1.00 0.00 N ATOM 280 CA LEU A 20 0.586 -6.454 10.717 1.00 0.00 C ATOM 281 C LEU A 20 1.818 -5.878 11.429 1.00 0.00 C ATOM 282 O LEU A 20 2.017 -4.665 11.410 1.00 0.00 O ATOM 283 CB LEU A 20 1.031 -7.055 9.370 1.00 0.00 C ATOM 284 CG LEU A 20 -0.107 -7.392 8.394 1.00 0.00 C ATOM 285 CD1 LEU A 20 0.514 -7.765 7.045 1.00 0.00 C ATOM 286 CD2 LEU A 20 -0.973 -8.543 8.919 1.00 0.00 C ATOM 0 H LEU A 20 -0.532 -5.091 9.567 1.00 0.00 H new ATOM 0 HA LEU A 20 0.136 -7.238 11.326 1.00 0.00 H new ATOM 0 HB2 LEU A 20 1.709 -6.353 8.884 1.00 0.00 H new ATOM 0 HB3 LEU A 20 1.600 -7.964 9.566 1.00 0.00 H new ATOM 0 HG LEU A 20 -0.758 -6.524 8.286 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -0.277 -8.009 6.335 1.00 0.00 H new ATOM 0 HD12 LEU A 20 1.095 -6.924 6.667 1.00 0.00 H new ATOM 0 HD13 LEU A 20 1.167 -8.629 7.171 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -1.768 -8.755 8.204 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -0.356 -9.432 9.050 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -1.411 -8.261 9.876 1.00 0.00 H new ATOM 298 N PRO A 21 2.678 -6.715 12.038 1.00 0.00 N ATOM 299 CA PRO A 21 3.978 -6.271 12.514 1.00 0.00 C ATOM 300 C PRO A 21 4.780 -5.687 11.352 1.00 0.00 C ATOM 301 O PRO A 21 4.767 -6.231 10.247 1.00 0.00 O ATOM 302 CB PRO A 21 4.677 -7.499 13.102 1.00 0.00 C ATOM 303 CG PRO A 21 3.857 -8.688 12.600 1.00 0.00 C ATOM 304 CD PRO A 21 2.460 -8.106 12.392 1.00 0.00 C ATOM 0 HA PRO A 21 3.884 -5.491 13.270 1.00 0.00 H new ATOM 0 HB2 PRO A 21 5.713 -7.563 12.769 1.00 0.00 H new ATOM 0 HB3 PRO A 21 4.695 -7.461 14.191 1.00 0.00 H new ATOM 0 HG2 PRO A 21 4.264 -9.092 11.673 1.00 0.00 H new ATOM 0 HG3 PRO A 21 3.847 -9.502 13.325 1.00 0.00 H new ATOM 0 HD2 PRO A 21 1.926 -8.635 11.602 1.00 0.00 H new ATOM 0 HD3 PRO A 21 1.858 -8.193 13.297 1.00 0.00 H new ATOM 312 N ARG A 22 5.459 -4.567 11.621 1.00 0.00 N ATOM 313 CA ARG A 22 6.139 -3.744 10.632 1.00 0.00 C ATOM 314 C ARG A 22 7.119 -4.549 9.772 1.00 0.00 C ATOM 315 O ARG A 22 7.253 -4.277 8.580 1.00 0.00 O ATOM 316 CB ARG A 22 6.872 -2.607 11.360 1.00 0.00 C ATOM 317 CG ARG A 22 7.254 -1.460 10.415 1.00 0.00 C ATOM 318 CD ARG A 22 6.303 -0.257 10.512 1.00 0.00 C ATOM 319 NE ARG A 22 4.894 -0.602 10.251 1.00 0.00 N ATOM 320 CZ ARG A 22 3.895 -0.616 11.155 1.00 0.00 C ATOM 321 NH1 ARG A 22 4.131 -0.507 12.470 1.00 0.00 N ATOM 322 NH2 ARG A 22 2.632 -0.737 10.729 1.00 0.00 N ATOM 0 H ARG A 22 5.550 -4.201 12.569 1.00 0.00 H new ATOM 0 HA ARG A 22 5.391 -3.340 9.950 1.00 0.00 H new ATOM 0 HB2 ARG A 22 6.237 -2.221 12.158 1.00 0.00 H new ATOM 0 HB3 ARG A 22 7.772 -3.001 11.831 1.00 0.00 H new ATOM 0 HG2 ARG A 22 8.269 -1.133 10.642 1.00 0.00 H new ATOM 0 HG3 ARG A 22 7.260 -1.829 9.389 1.00 0.00 H new ATOM 0 HD2 ARG A 22 6.384 0.181 11.507 1.00 0.00 H new ATOM 0 HD3 ARG A 22 6.620 0.506 9.801 1.00 0.00 H new ATOM 0 HE ARG A 22 4.652 -0.855 9.293 1.00 0.00 H new ATOM 0 HH11 ARG A 22 5.088 -0.410 12.810 1.00 0.00 H new ATOM 0 HH12 ARG A 22 3.354 -0.521 13.130 1.00 0.00 H new ATOM 0 HH21 ARG A 22 2.436 -0.817 9.731 1.00 0.00 H new ATOM 0 HH22 ARG A 22 1.866 -0.749 11.402 1.00 0.00 H new ATOM 336 N TRP A 23 7.805 -5.533 10.365 1.00 0.00 N ATOM 337 CA TRP A 23 8.767 -6.343 9.629 1.00 0.00 C ATOM 338 C TRP A 23 8.063 -7.135 8.524 1.00 0.00 C ATOM 339 O TRP A 23 8.528 -7.163 7.385 1.00 0.00 O ATOM 340 CB TRP A 23 9.560 -7.239 10.592 1.00 0.00 C ATOM 341 CG TRP A 23 8.888 -8.518 11.000 1.00 0.00 C ATOM 342 CD1 TRP A 23 8.200 -8.711 12.144 1.00 0.00 C ATOM 343 CD2 TRP A 23 8.790 -9.776 10.263 1.00 0.00 C ATOM 344 NE1 TRP A 23 7.636 -9.970 12.151 1.00 0.00 N ATOM 345 CE2 TRP A 23 7.954 -10.663 10.999 1.00 0.00 C ATOM 346 CE3 TRP A 23 9.276 -10.236 9.019 1.00 0.00 C ATOM 347 CZ2 TRP A 23 7.607 -11.937 10.524 1.00 0.00 C ATOM 348 CZ3 TRP A 23 8.933 -11.511 8.530 1.00 0.00 C ATOM 349 CH2 TRP A 23 8.098 -12.360 9.277 1.00 0.00 C ATOM 0 H TRP A 23 7.708 -5.783 11.349 1.00 0.00 H new ATOM 0 HA TRP A 23 9.489 -5.691 9.138 1.00 0.00 H new ATOM 0 HB2 TRP A 23 10.514 -7.485 10.126 1.00 0.00 H new ATOM 0 HB3 TRP A 23 9.783 -6.665 11.491 1.00 0.00 H new ATOM 0 HD1 TRP A 23 8.105 -7.986 12.939 1.00 0.00 H new ATOM 0 HE1 TRP A 23 7.060 -10.340 12.907 1.00 0.00 H new ATOM 0 HE3 TRP A 23 9.922 -9.599 8.433 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 6.971 -12.584 11.109 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 9.314 -11.839 7.574 1.00 0.00 H new ATOM 0 HH2 TRP A 23 7.835 -13.335 8.894 1.00 0.00 H new ATOM 360 N LYS A 24 6.938 -7.771 8.874 1.00 0.00 N ATOM 361 CA LYS A 24 6.218 -8.673 7.995 1.00 0.00 C ATOM 362 C LYS A 24 5.626 -7.885 6.848 1.00 0.00 C ATOM 363 O LYS A 24 5.879 -8.182 5.687 1.00 0.00 O ATOM 364 CB LYS A 24 5.120 -9.403 8.780 1.00 0.00 C ATOM 365 CG LYS A 24 4.683 -10.672 8.040 1.00 0.00 C ATOM 366 CD LYS A 24 3.738 -11.537 8.881 1.00 0.00 C ATOM 367 CE LYS A 24 2.471 -10.777 9.286 1.00 0.00 C ATOM 368 NZ LYS A 24 1.486 -11.668 9.924 1.00 0.00 N ATOM 0 H LYS A 24 6.504 -7.665 9.791 1.00 0.00 H new ATOM 0 HA LYS A 24 6.902 -9.420 7.593 1.00 0.00 H new ATOM 0 HB2 LYS A 24 5.486 -9.662 9.773 1.00 0.00 H new ATOM 0 HB3 LYS A 24 4.264 -8.743 8.918 1.00 0.00 H new ATOM 0 HG2 LYS A 24 4.188 -10.395 7.109 1.00 0.00 H new ATOM 0 HG3 LYS A 24 5.564 -11.255 7.771 1.00 0.00 H new ATOM 0 HD2 LYS A 24 3.462 -12.427 8.316 1.00 0.00 H new ATOM 0 HD3 LYS A 24 4.258 -11.877 9.776 1.00 0.00 H new ATOM 0 HE2 LYS A 24 2.733 -9.972 9.972 1.00 0.00 H new ATOM 0 HE3 LYS A 24 2.027 -10.313 8.405 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 0.641 -11.121 10.185 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 1.218 -12.422 9.260 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 1.902 -12.091 10.778 1.00 0.00 H new ATOM 382 N GLN A 25 4.867 -6.860 7.221 1.00 0.00 N ATOM 383 CA GLN A 25 4.288 -5.832 6.387 1.00 0.00 C ATOM 384 C GLN A 25 5.202 -5.479 5.213 1.00 0.00 C ATOM 385 O GLN A 25 4.818 -5.636 4.057 1.00 0.00 O ATOM 386 CB GLN A 25 4.062 -4.653 7.333 1.00 0.00 C ATOM 387 CG GLN A 25 3.095 -3.591 6.836 1.00 0.00 C ATOM 388 CD GLN A 25 2.720 -2.679 7.995 1.00 0.00 C ATOM 389 OE1 GLN A 25 2.988 -1.479 7.972 1.00 0.00 O ATOM 390 NE2 GLN A 25 2.110 -3.264 9.027 1.00 0.00 N ATOM 0 H GLN A 25 4.625 -6.723 8.202 1.00 0.00 H new ATOM 0 HA GLN A 25 3.357 -6.150 5.918 1.00 0.00 H new ATOM 0 HB2 GLN A 25 3.694 -5.038 8.284 1.00 0.00 H new ATOM 0 HB3 GLN A 25 5.024 -4.180 7.532 1.00 0.00 H new ATOM 0 HG2 GLN A 25 3.552 -3.012 6.034 1.00 0.00 H new ATOM 0 HG3 GLN A 25 2.202 -4.059 6.422 1.00 0.00 H new ATOM 0 HE21 GLN A 25 1.908 -4.263 9.000 1.00 0.00 H new ATOM 0 HE22 GLN A 25 1.845 -2.712 9.843 1.00 0.00 H new ATOM 399 N GLN A 26 6.429 -5.036 5.501 1.00 0.00 N ATOM 400 CA GLN A 26 7.349 -4.580 4.478 1.00 0.00 C ATOM 401 C GLN A 26 7.928 -5.762 3.698 1.00 0.00 C ATOM 402 O GLN A 26 8.079 -5.669 2.482 1.00 0.00 O ATOM 403 CB GLN A 26 8.424 -3.725 5.156 1.00 0.00 C ATOM 404 CG GLN A 26 8.454 -2.315 4.564 1.00 0.00 C ATOM 405 CD GLN A 26 9.417 -2.200 3.384 1.00 0.00 C ATOM 406 OE1 GLN A 26 8.996 -2.069 2.236 1.00 0.00 O ATOM 407 NE2 GLN A 26 10.719 -2.238 3.671 1.00 0.00 N ATOM 0 H GLN A 26 6.803 -4.987 6.449 1.00 0.00 H new ATOM 0 HA GLN A 26 6.833 -3.967 3.739 1.00 0.00 H new ATOM 0 HB2 GLN A 26 8.229 -3.670 6.227 1.00 0.00 H new ATOM 0 HB3 GLN A 26 9.399 -4.196 5.034 1.00 0.00 H new ATOM 0 HG2 GLN A 26 7.451 -2.039 4.239 1.00 0.00 H new ATOM 0 HG3 GLN A 26 8.745 -1.605 5.338 1.00 0.00 H new ATOM 0 HE21 GLN A 26 11.025 -2.348 4.638 1.00 0.00 H new ATOM 0 HE22 GLN A 26 11.409 -2.157 2.924 1.00 0.00 H new ATOM 416 N ASN A 27 8.210 -6.878 4.385 1.00 0.00 N ATOM 417 CA ASN A 27 8.608 -8.138 3.774 1.00 0.00 C ATOM 418 C ASN A 27 7.607 -8.597 2.702 1.00 0.00 C ATOM 419 O ASN A 27 8.041 -9.121 1.682 1.00 0.00 O ATOM 420 CB ASN A 27 8.843 -9.192 4.867 1.00 0.00 C ATOM 421 CG ASN A 27 9.135 -10.577 4.303 1.00 0.00 C ATOM 422 OD1 ASN A 27 8.256 -11.433 4.276 1.00 0.00 O ATOM 423 ND2 ASN A 27 10.374 -10.803 3.867 1.00 0.00 N ATOM 0 H ASN A 27 8.164 -6.923 5.403 1.00 0.00 H new ATOM 0 HA ASN A 27 9.550 -7.993 3.245 1.00 0.00 H new ATOM 0 HB2 ASN A 27 9.677 -8.878 5.494 1.00 0.00 H new ATOM 0 HB3 ASN A 27 7.964 -9.245 5.509 1.00 0.00 H new ATOM 0 HD21 ASN A 27 10.624 -11.718 3.491 1.00 0.00 H new ATOM 0 HD22 ASN A 27 11.073 -10.061 3.909 1.00 0.00 H new ATOM 430 N LEU A 28 6.293 -8.377 2.885 1.00 0.00 N ATOM 431 CA LEU A 28 5.296 -8.702 1.863 1.00 0.00 C ATOM 432 C LEU A 28 5.626 -7.969 0.557 1.00 0.00 C ATOM 433 O LEU A 28 5.761 -8.580 -0.502 1.00 0.00 O ATOM 434 CB LEU A 28 3.863 -8.313 2.286 1.00 0.00 C ATOM 435 CG LEU A 28 3.380 -8.704 3.687 1.00 0.00 C ATOM 436 CD1 LEU A 28 1.916 -8.304 3.882 1.00 0.00 C ATOM 437 CD2 LEU A 28 3.535 -10.194 3.958 1.00 0.00 C ATOM 0 H LEU A 28 5.901 -7.974 3.736 1.00 0.00 H new ATOM 0 HA LEU A 28 5.332 -9.783 1.726 1.00 0.00 H new ATOM 0 HB2 LEU A 28 3.773 -7.230 2.195 1.00 0.00 H new ATOM 0 HB3 LEU A 28 3.174 -8.752 1.564 1.00 0.00 H new ATOM 0 HG LEU A 28 4.009 -8.166 4.396 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.591 -8.590 4.882 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.814 -7.225 3.762 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.298 -8.812 3.141 1.00 0.00 H new ATOM 0 HD21 LEU A 28 3.179 -10.420 4.963 1.00 0.00 H new ATOM 0 HD22 LEU A 28 2.952 -10.759 3.231 1.00 0.00 H new ATOM 0 HD23 LEU A 28 4.586 -10.472 3.874 1.00 0.00 H new ATOM 449 N LYS A 29 5.734 -6.641 0.659 1.00 0.00 N ATOM 450 CA LYS A 29 5.905 -5.710 -0.447 1.00 0.00 C ATOM 451 C LYS A 29 7.241 -5.935 -1.155 1.00 0.00 C ATOM 452 O LYS A 29 7.324 -5.855 -2.380 1.00 0.00 O ATOM 453 CB LYS A 29 5.781 -4.292 0.133 1.00 0.00 C ATOM 454 CG LYS A 29 5.323 -3.249 -0.892 1.00 0.00 C ATOM 455 CD LYS A 29 4.782 -1.984 -0.206 1.00 0.00 C ATOM 456 CE LYS A 29 5.720 -1.405 0.861 1.00 0.00 C ATOM 457 NZ LYS A 29 7.037 -1.052 0.307 1.00 0.00 N ATOM 0 H LYS A 29 5.702 -6.168 1.562 1.00 0.00 H new ATOM 0 HA LYS A 29 5.141 -5.864 -1.209 1.00 0.00 H new ATOM 0 HB2 LYS A 29 5.075 -4.308 0.963 1.00 0.00 H new ATOM 0 HB3 LYS A 29 6.745 -3.989 0.541 1.00 0.00 H new ATOM 0 HG2 LYS A 29 6.158 -2.984 -1.540 1.00 0.00 H new ATOM 0 HG3 LYS A 29 4.549 -3.678 -1.528 1.00 0.00 H new ATOM 0 HD2 LYS A 29 4.596 -1.223 -0.964 1.00 0.00 H new ATOM 0 HD3 LYS A 29 3.822 -2.215 0.255 1.00 0.00 H new ATOM 0 HE2 LYS A 29 5.263 -0.519 1.302 1.00 0.00 H new ATOM 0 HE3 LYS A 29 5.848 -2.131 1.664 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 7.777 -1.269 1.005 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 7.207 -1.601 -0.560 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 7.059 -0.036 0.084 1.00 0.00 H new ATOM 471 N LYS A 30 8.275 -6.237 -0.363 1.00 0.00 N ATOM 472 CA LYS A 30 9.623 -6.509 -0.824 1.00 0.00 C ATOM 473 C LYS A 30 9.685 -7.839 -1.575 1.00 0.00 C ATOM 474 O LYS A 30 10.209 -7.882 -2.687 1.00 0.00 O ATOM 475 CB LYS A 30 10.571 -6.484 0.386 1.00 0.00 C ATOM 476 CG LYS A 30 10.883 -5.050 0.836 1.00 0.00 C ATOM 477 CD LYS A 30 11.920 -4.385 -0.085 1.00 0.00 C ATOM 478 CE LYS A 30 12.297 -2.977 0.386 1.00 0.00 C ATOM 479 NZ LYS A 30 11.173 -2.033 0.253 1.00 0.00 N ATOM 0 H LYS A 30 8.184 -6.299 0.651 1.00 0.00 H new ATOM 0 HA LYS A 30 9.937 -5.741 -1.531 1.00 0.00 H new ATOM 0 HB2 LYS A 30 10.121 -7.034 1.212 1.00 0.00 H new ATOM 0 HB3 LYS A 30 11.499 -6.995 0.131 1.00 0.00 H new ATOM 0 HG2 LYS A 30 9.966 -4.461 0.839 1.00 0.00 H new ATOM 0 HG3 LYS A 30 11.258 -5.062 1.859 1.00 0.00 H new ATOM 0 HD2 LYS A 30 12.816 -5.004 -0.126 1.00 0.00 H new ATOM 0 HD3 LYS A 30 11.522 -4.332 -1.098 1.00 0.00 H new ATOM 0 HE2 LYS A 30 12.617 -3.016 1.427 1.00 0.00 H new ATOM 0 HE3 LYS A 30 13.146 -2.615 -0.195 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 11.474 -1.088 0.566 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 10.873 -1.989 -0.742 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 10.378 -2.355 0.841 1.00 0.00 H new ATOM 493 N GLU A 31 9.146 -8.916 -0.990 1.00 0.00 N ATOM 494 CA GLU A 31 9.133 -10.238 -1.608 1.00 0.00 C ATOM 495 C GLU A 31 8.338 -10.240 -2.913 1.00 0.00 C ATOM 496 O GLU A 31 8.768 -10.861 -3.883 1.00 0.00 O ATOM 497 CB GLU A 31 8.585 -11.287 -0.635 1.00 0.00 C ATOM 498 CG GLU A 31 9.612 -11.591 0.464 1.00 0.00 C ATOM 499 CD GLU A 31 9.097 -12.586 1.500 1.00 0.00 C ATOM 500 OE1 GLU A 31 9.909 -13.228 2.162 1.00 0.00 O ATOM 501 OE2 GLU A 31 7.743 -12.685 1.639 1.00 0.00 O ATOM 0 H GLU A 31 8.706 -8.890 -0.070 1.00 0.00 H new ATOM 0 HA GLU A 31 10.163 -10.499 -1.850 1.00 0.00 H new ATOM 0 HB2 GLU A 31 7.659 -10.926 -0.186 1.00 0.00 H new ATOM 0 HB3 GLU A 31 8.342 -12.201 -1.176 1.00 0.00 H new ATOM 0 HG2 GLU A 31 10.519 -11.987 0.007 1.00 0.00 H new ATOM 0 HG3 GLU A 31 9.886 -10.662 0.965 1.00 0.00 H new ATOM 509 N LYS A 32 7.202 -9.532 -2.957 1.00 0.00 N ATOM 510 CA LYS A 32 6.427 -9.382 -4.176 1.00 0.00 C ATOM 511 C LYS A 32 7.212 -8.614 -5.250 1.00 0.00 C ATOM 512 O LYS A 32 6.938 -8.778 -6.437 1.00 0.00 O ATOM 513 CB LYS A 32 5.101 -8.689 -3.837 1.00 0.00 C ATOM 514 CG LYS A 32 4.123 -8.769 -5.013 1.00 0.00 C ATOM 515 CD LYS A 32 2.764 -8.191 -4.619 1.00 0.00 C ATOM 516 CE LYS A 32 1.778 -8.402 -5.778 1.00 0.00 C ATOM 517 NZ LYS A 32 0.492 -7.717 -5.562 1.00 0.00 N ATOM 0 H LYS A 32 6.804 -9.053 -2.149 1.00 0.00 H new ATOM 0 HA LYS A 32 6.218 -10.366 -4.595 1.00 0.00 H new ATOM 0 HB2 LYS A 32 4.657 -9.156 -2.958 1.00 0.00 H new ATOM 0 HB3 LYS A 32 5.286 -7.645 -3.584 1.00 0.00 H new ATOM 0 HG2 LYS A 32 4.525 -8.221 -5.865 1.00 0.00 H new ATOM 0 HG3 LYS A 32 4.006 -9.806 -5.327 1.00 0.00 H new ATOM 0 HD2 LYS A 32 2.395 -8.678 -3.717 1.00 0.00 H new ATOM 0 HD3 LYS A 32 2.858 -7.129 -4.392 1.00 0.00 H new ATOM 0 HE2 LYS A 32 2.227 -8.039 -6.702 1.00 0.00 H new ATOM 0 HE3 LYS A 32 1.599 -9.469 -5.908 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -0.274 -8.274 -5.992 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 0.318 -7.619 -4.541 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 0.523 -6.774 -6.000 1.00 0.00 H new ATOM 531 N GLY A 33 8.179 -7.777 -4.845 1.00 0.00 N ATOM 532 CA GLY A 33 8.935 -6.935 -5.760 1.00 0.00 C ATOM 533 C GLY A 33 8.153 -5.676 -6.135 1.00 0.00 C ATOM 534 O GLY A 33 8.456 -5.045 -7.145 1.00 0.00 O ATOM 0 H GLY A 33 8.453 -7.671 -3.868 1.00 0.00 H new ATOM 0 HA2 GLY A 33 9.882 -6.653 -5.299 1.00 0.00 H new ATOM 0 HA3 GLY A 33 9.174 -7.499 -6.662 1.00 0.00 H new ATOM 538 N LEU A 34 7.130 -5.330 -5.343 1.00 0.00 N ATOM 539 CA LEU A 34 6.260 -4.191 -5.581 1.00 0.00 C ATOM 540 C LEU A 34 7.050 -2.913 -5.306 1.00 0.00 C ATOM 541 O LEU A 34 7.247 -2.103 -6.210 1.00 0.00 O ATOM 542 CB LEU A 34 5.012 -4.356 -4.703 1.00 0.00 C ATOM 543 CG LEU A 34 3.880 -3.350 -4.964 1.00 0.00 C ATOM 544 CD1 LEU A 34 2.609 -3.906 -4.319 1.00 0.00 C ATOM 545 CD2 LEU A 34 4.158 -1.963 -4.371 1.00 0.00 C ATOM 0 H LEU A 34 6.886 -5.852 -4.501 1.00 0.00 H new ATOM 0 HA LEU A 34 5.918 -4.129 -6.614 1.00 0.00 H new ATOM 0 HB2 LEU A 34 4.619 -5.363 -4.846 1.00 0.00 H new ATOM 0 HB3 LEU A 34 5.311 -4.276 -3.658 1.00 0.00 H new ATOM 0 HG LEU A 34 3.784 -3.225 -6.042 1.00 0.00 H new ATOM 0 HD11 LEU A 34 1.784 -3.214 -4.486 1.00 0.00 H new ATOM 0 HD12 LEU A 34 2.368 -4.872 -4.763 1.00 0.00 H new ATOM 0 HD13 LEU A 34 2.768 -4.029 -3.248 1.00 0.00 H new ATOM 0 HD21 LEU A 34 3.321 -1.299 -4.590 1.00 0.00 H new ATOM 0 HD22 LEU A 34 4.282 -2.047 -3.291 1.00 0.00 H new ATOM 0 HD23 LEU A 34 5.069 -1.556 -4.810 1.00 0.00 H new ATOM 557 N PHE A 35 7.527 -2.753 -4.066 1.00 0.00 N ATOM 558 CA PHE A 35 8.451 -1.691 -3.692 1.00 0.00 C ATOM 559 C PHE A 35 9.228 -2.091 -2.437 1.00 0.00 C ATOM 560 O PHE A 35 10.469 -1.951 -2.461 1.00 0.00 O ATOM 561 CB PHE A 35 7.701 -0.367 -3.495 1.00 0.00 C ATOM 562 CG PHE A 35 8.615 0.831 -3.310 1.00 0.00 C ATOM 563 CD1 PHE A 35 9.365 1.305 -4.401 1.00 0.00 C ATOM 564 CD2 PHE A 35 8.723 1.471 -2.060 1.00 0.00 C ATOM 565 CE1 PHE A 35 10.223 2.407 -4.244 1.00 0.00 C ATOM 566 CE2 PHE A 35 9.568 2.584 -1.908 1.00 0.00 C ATOM 567 CZ PHE A 35 10.320 3.051 -2.999 1.00 0.00 C ATOM 568 OXT PHE A 35 8.580 -2.518 -1.456 1.00 0.00 O ATOM 0 H PHE A 35 7.276 -3.367 -3.291 1.00 0.00 H new ATOM 0 HA PHE A 35 9.168 -1.542 -4.499 1.00 0.00 H new ATOM 0 HB2 PHE A 35 7.058 -0.192 -4.358 1.00 0.00 H new ATOM 0 HB3 PHE A 35 7.050 -0.454 -2.625 1.00 0.00 H new ATOM 0 HD1 PHE A 35 9.281 0.821 -5.363 1.00 0.00 H new ATOM 0 HD2 PHE A 35 8.156 1.106 -1.217 1.00 0.00 H new ATOM 0 HE1 PHE A 35 10.808 2.759 -5.081 1.00 0.00 H new ATOM 0 HE2 PHE A 35 9.639 3.081 -0.952 1.00 0.00 H new ATOM 0 HZ PHE A 35 10.972 3.904 -2.881 1.00 0.00 H new TER 578 PHE A 35