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 Set 1.1: A 26 GLN : amide:sc= 0.883 K(o=3.4,f=-17!) USER MOD Set 1.2: A 29 LYS NZ :NH3+ -163:sc= 0.455 (180deg=-0.8) USER MOD Set 1.3: A 30 LYS NZ :NH3+ 171:sc= 2.06 (180deg=1.03) USER MOD Single : A 2 SER OG : rot 180:sc= 0.502 USER MOD Single : A 7 THR OG1 : rot -84:sc= 0.501 USER MOD Single : A 8 GLN : amide:sc= 0.311 X(o=0.31,f=0) USER MOD Single : A 12 MET CE :methyl 163:sc=-0.00767 (180deg=-0.635) USER MOD Single : A 13 THR OG1 : rot 150:sc= 0.238 USER MOD Single : A 18 SER OG : rot -36:sc= 0.885 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 GLN : amide:sc= -1.1 K(o=-1.1,f=-3.3!) USER MOD Single : A 27 ASN : amide:sc= -0.246 K(o=-0.25,f=0.65) USER MOD Single : A 32 LYS NZ :NH3+ 150:sc= 1.14 (180deg=0.484) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 7.652 4.378 -4.755 1.00 0.00 C HETATM 2 O ACE A 0 7.533 3.341 -5.406 1.00 0.00 O HETATM 3 CH3 ACE A 0 8.841 5.300 -4.992 1.00 0.00 C HETATM 0 H1 ACE A 0 8.484 6.281 -5.305 1.00 0.00 H new HETATM 0 H2 ACE A 0 9.414 5.399 -4.070 1.00 0.00 H new HETATM 0 H3 ACE A 0 9.477 4.880 -5.771 1.00 0.00 H new ATOM 7 N LEU A 1 6.776 4.763 -3.820 1.00 0.00 N ATOM 8 CA LEU A 1 5.591 4.004 -3.449 1.00 0.00 C ATOM 9 C LEU A 1 4.611 4.951 -2.763 1.00 0.00 C ATOM 10 O LEU A 1 4.826 5.340 -1.616 1.00 0.00 O ATOM 11 CB LEU A 1 6.008 2.827 -2.548 1.00 0.00 C ATOM 12 CG LEU A 1 4.893 1.871 -2.085 1.00 0.00 C ATOM 13 CD1 LEU A 1 4.072 2.397 -0.902 1.00 0.00 C ATOM 14 CD2 LEU A 1 3.982 1.418 -3.229 1.00 0.00 C ATOM 0 H LEU A 1 6.879 5.630 -3.293 1.00 0.00 H new ATOM 0 HA LEU A 1 5.095 3.581 -4.323 1.00 0.00 H new ATOM 0 HB2 LEU A 1 6.757 2.241 -3.081 1.00 0.00 H new ATOM 0 HB3 LEU A 1 6.494 3.235 -1.662 1.00 0.00 H new ATOM 0 HG LEU A 1 5.427 0.993 -1.722 1.00 0.00 H new ATOM 0 HD11 LEU A 1 3.308 1.667 -0.636 1.00 0.00 H new ATOM 0 HD12 LEU A 1 4.729 2.562 -0.048 1.00 0.00 H new ATOM 0 HD13 LEU A 1 3.595 3.337 -1.180 1.00 0.00 H new ATOM 0 HD21 LEU A 1 3.216 0.746 -2.840 1.00 0.00 H new ATOM 0 HD22 LEU A 1 3.506 2.288 -3.681 1.00 0.00 H new ATOM 0 HD23 LEU A 1 4.574 0.897 -3.981 1.00 0.00 H new ATOM 26 N SER A 2 3.535 5.318 -3.470 1.00 0.00 N ATOM 27 CA SER A 2 2.428 6.090 -2.924 1.00 0.00 C ATOM 28 C SER A 2 1.364 5.138 -2.378 1.00 0.00 C ATOM 29 O SER A 2 1.328 3.964 -2.746 1.00 0.00 O ATOM 30 CB SER A 2 1.842 6.983 -4.023 1.00 0.00 C ATOM 31 OG SER A 2 1.309 6.197 -5.070 1.00 0.00 O ATOM 0 H SER A 2 3.414 5.079 -4.454 1.00 0.00 H new ATOM 0 HA SER A 2 2.781 6.722 -2.109 1.00 0.00 H new ATOM 0 HB2 SER A 2 1.062 7.619 -3.605 1.00 0.00 H new ATOM 0 HB3 SER A 2 2.616 7.643 -4.414 1.00 0.00 H new ATOM 0 HG SER A 2 0.938 6.783 -5.762 1.00 0.00 H new ATOM 37 N ILE A 3 0.472 5.651 -1.522 1.00 0.00 N ATOM 38 CA ILE A 3 -0.670 4.912 -1.013 1.00 0.00 C ATOM 39 C ILE A 3 -1.522 4.418 -2.193 1.00 0.00 C ATOM 40 O ILE A 3 -2.015 3.293 -2.166 1.00 0.00 O ATOM 41 CB ILE A 3 -1.442 5.811 -0.016 1.00 0.00 C ATOM 42 CG1 ILE A 3 -1.167 5.253 1.389 1.00 0.00 C ATOM 43 CG2 ILE A 3 -2.958 5.865 -0.275 1.00 0.00 C ATOM 44 CD1 ILE A 3 -1.852 6.020 2.525 1.00 0.00 C ATOM 0 H ILE A 3 0.532 6.604 -1.164 1.00 0.00 H new ATOM 0 HA ILE A 3 -0.361 4.023 -0.464 1.00 0.00 H new ATOM 0 HB ILE A 3 -1.094 6.838 -0.132 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -1.492 4.213 1.423 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -0.091 5.257 1.563 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -3.430 6.514 0.463 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -3.143 6.258 -1.275 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -3.376 4.862 -0.197 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -1.602 5.556 3.479 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -1.510 7.055 2.524 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -2.932 5.995 2.381 1.00 0.00 H new ATOM 56 N GLU A 4 -1.668 5.249 -3.233 1.00 0.00 N ATOM 57 CA GLU A 4 -2.427 4.923 -4.431 1.00 0.00 C ATOM 58 C GLU A 4 -1.785 3.760 -5.192 1.00 0.00 C ATOM 59 O GLU A 4 -2.477 2.825 -5.593 1.00 0.00 O ATOM 60 CB GLU A 4 -2.558 6.170 -5.317 1.00 0.00 C ATOM 61 CG GLU A 4 -3.764 6.046 -6.253 1.00 0.00 C ATOM 62 CD GLU A 4 -3.786 7.172 -7.282 1.00 0.00 C ATOM 63 OE1 GLU A 4 -3.443 6.936 -8.438 1.00 0.00 O ATOM 64 OE2 GLU A 4 -4.190 8.392 -6.825 1.00 0.00 O ATOM 0 H GLU A 4 -1.252 6.180 -3.259 1.00 0.00 H new ATOM 0 HA GLU A 4 -3.426 4.600 -4.138 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -2.666 7.056 -4.692 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -1.649 6.303 -5.903 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -3.733 5.084 -6.764 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -4.684 6.067 -5.669 1.00 0.00 H new ATOM 72 N ASP A 5 -0.464 3.811 -5.398 1.00 0.00 N ATOM 73 CA ASP A 5 0.262 2.731 -6.052 1.00 0.00 C ATOM 74 C ASP A 5 0.139 1.438 -5.244 1.00 0.00 C ATOM 75 O ASP A 5 -0.099 0.380 -5.822 1.00 0.00 O ATOM 76 CB ASP A 5 1.728 3.125 -6.251 1.00 0.00 C ATOM 77 CG ASP A 5 2.500 2.023 -6.972 1.00 0.00 C ATOM 78 OD1 ASP A 5 3.263 1.303 -6.332 1.00 0.00 O ATOM 79 OD2 ASP A 5 2.273 1.910 -8.311 1.00 0.00 O ATOM 0 H ASP A 5 0.122 4.597 -5.117 1.00 0.00 H new ATOM 0 HA ASP A 5 -0.177 2.553 -7.034 1.00 0.00 H new ATOM 0 HB2 ASP A 5 1.785 4.049 -6.826 1.00 0.00 H new ATOM 0 HB3 ASP A 5 2.189 3.323 -5.283 1.00 0.00 H new ATOM 85 N PHE A 6 0.281 1.532 -3.916 1.00 0.00 N ATOM 86 CA PHE A 6 0.156 0.399 -3.013 1.00 0.00 C ATOM 87 C PHE A 6 -1.202 -0.290 -3.171 1.00 0.00 C ATOM 88 O PHE A 6 -1.240 -1.483 -3.458 1.00 0.00 O ATOM 89 CB PHE A 6 0.398 0.830 -1.560 1.00 0.00 C ATOM 90 CG PHE A 6 0.117 -0.288 -0.576 1.00 0.00 C ATOM 91 CD1 PHE A 6 1.037 -1.342 -0.421 1.00 0.00 C ATOM 92 CD2 PHE A 6 -1.021 -0.232 0.250 1.00 0.00 C ATOM 93 CE1 PHE A 6 0.944 -2.198 0.689 1.00 0.00 C ATOM 94 CE2 PHE A 6 -1.125 -1.100 1.349 1.00 0.00 C ATOM 95 CZ PHE A 6 -0.109 -2.036 1.604 1.00 0.00 C ATOM 0 H PHE A 6 0.488 2.410 -3.441 1.00 0.00 H new ATOM 0 HA PHE A 6 0.923 -0.328 -3.278 1.00 0.00 H new ATOM 0 HB2 PHE A 6 1.431 1.159 -1.448 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -0.236 1.685 -1.326 1.00 0.00 H new ATOM 0 HD1 PHE A 6 1.814 -1.493 -1.155 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -1.810 0.475 0.040 1.00 0.00 H new ATOM 0 HE1 PHE A 6 1.678 -2.976 0.838 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -1.986 -1.048 1.998 1.00 0.00 H new ATOM 0 HZ PHE A 6 -0.138 -2.632 2.504 1.00 0.00 H new ATOM 105 N THR A 7 -2.308 0.442 -2.979 1.00 0.00 N ATOM 106 CA THR A 7 -3.652 -0.101 -3.038 1.00 0.00 C ATOM 107 C THR A 7 -3.918 -0.783 -4.378 1.00 0.00 C ATOM 108 O THR A 7 -4.426 -1.902 -4.401 1.00 0.00 O ATOM 109 CB THR A 7 -4.655 1.028 -2.786 1.00 0.00 C ATOM 110 OG1 THR A 7 -4.348 2.166 -3.560 1.00 0.00 O ATOM 111 CG2 THR A 7 -4.717 1.411 -1.306 1.00 0.00 C ATOM 0 H THR A 7 -2.283 1.441 -2.776 1.00 0.00 H new ATOM 0 HA THR A 7 -3.763 -0.864 -2.267 1.00 0.00 H new ATOM 0 HB THR A 7 -5.634 0.652 -3.084 1.00 0.00 H new ATOM 0 HG1 THR A 7 -3.669 2.702 -3.099 1.00 0.00 H new ATOM 0 HG21 THR A 7 -5.440 2.215 -1.168 1.00 0.00 H new ATOM 0 HG22 THR A 7 -5.022 0.545 -0.718 1.00 0.00 H new ATOM 0 HG23 THR A 7 -3.734 1.746 -0.975 1.00 0.00 H new ATOM 119 N GLN A 8 -3.561 -0.125 -5.486 1.00 0.00 N ATOM 120 CA GLN A 8 -3.694 -0.691 -6.822 1.00 0.00 C ATOM 121 C GLN A 8 -2.883 -1.982 -6.962 1.00 0.00 C ATOM 122 O GLN A 8 -3.384 -2.966 -7.501 1.00 0.00 O ATOM 123 CB GLN A 8 -3.258 0.339 -7.869 1.00 0.00 C ATOM 124 CG GLN A 8 -4.268 1.488 -7.984 1.00 0.00 C ATOM 125 CD GLN A 8 -3.765 2.572 -8.932 1.00 0.00 C ATOM 126 OE1 GLN A 8 -4.301 2.748 -10.023 1.00 0.00 O ATOM 127 NE2 GLN A 8 -2.731 3.305 -8.515 1.00 0.00 N ATOM 0 H GLN A 8 -3.171 0.817 -5.476 1.00 0.00 H new ATOM 0 HA GLN A 8 -4.742 -0.943 -6.986 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -2.280 0.739 -7.602 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -3.149 -0.149 -8.837 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -5.222 1.102 -8.342 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -4.448 1.918 -6.999 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -2.315 3.126 -7.601 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -2.357 4.044 -9.110 1.00 0.00 H new ATOM 136 N ALA A 9 -1.634 -1.978 -6.485 1.00 0.00 N ATOM 137 CA ALA A 9 -0.720 -3.100 -6.639 1.00 0.00 C ATOM 138 C ALA A 9 -1.152 -4.317 -5.824 1.00 0.00 C ATOM 139 O ALA A 9 -0.969 -5.446 -6.278 1.00 0.00 O ATOM 140 CB ALA A 9 0.689 -2.679 -6.206 1.00 0.00 C ATOM 0 H ALA A 9 -1.232 -1.189 -5.979 1.00 0.00 H new ATOM 0 HA ALA A 9 -0.729 -3.384 -7.691 1.00 0.00 H new ATOM 0 HB1 ALA A 9 1.372 -3.521 -6.322 1.00 0.00 H new ATOM 0 HB2 ALA A 9 1.027 -1.849 -6.826 1.00 0.00 H new ATOM 0 HB3 ALA A 9 0.671 -2.368 -5.162 1.00 0.00 H new ATOM 146 N PHE A 10 -1.696 -4.098 -4.621 1.00 0.00 N ATOM 147 CA PHE A 10 -1.934 -5.164 -3.654 1.00 0.00 C ATOM 148 C PHE A 10 -3.391 -5.622 -3.679 1.00 0.00 C ATOM 149 O PHE A 10 -3.664 -6.793 -3.420 1.00 0.00 O ATOM 150 CB PHE A 10 -1.546 -4.672 -2.251 1.00 0.00 C ATOM 151 CG PHE A 10 -0.230 -5.257 -1.790 1.00 0.00 C ATOM 152 CD1 PHE A 10 0.962 -4.672 -2.249 1.00 0.00 C ATOM 153 CD2 PHE A 10 -0.183 -6.385 -0.951 1.00 0.00 C ATOM 154 CE1 PHE A 10 2.201 -5.216 -1.879 1.00 0.00 C ATOM 155 CE2 PHE A 10 1.060 -6.928 -0.578 1.00 0.00 C ATOM 156 CZ PHE A 10 2.250 -6.346 -1.048 1.00 0.00 C ATOM 0 H PHE A 10 -1.982 -3.175 -4.295 1.00 0.00 H new ATOM 0 HA PHE A 10 -1.319 -6.023 -3.921 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -1.478 -3.584 -2.254 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -2.330 -4.940 -1.543 1.00 0.00 H new ATOM 0 HD1 PHE A 10 0.924 -3.802 -2.888 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -1.099 -6.833 -0.594 1.00 0.00 H new ATOM 0 HE1 PHE A 10 3.116 -4.766 -2.233 1.00 0.00 H new ATOM 0 HE2 PHE A 10 1.100 -7.792 0.069 1.00 0.00 H new ATOM 0 HZ PHE A 10 3.204 -6.769 -0.769 1.00 0.00 H new ATOM 166 N GLY A 11 -4.324 -4.701 -3.941 1.00 0.00 N ATOM 167 CA GLY A 11 -5.747 -4.956 -3.784 1.00 0.00 C ATOM 168 C GLY A 11 -6.134 -5.027 -2.304 1.00 0.00 C ATOM 169 O GLY A 11 -7.090 -5.717 -1.956 1.00 0.00 O ATOM 0 H GLY A 11 -4.107 -3.759 -4.268 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -6.317 -4.167 -4.275 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -6.008 -5.892 -4.277 1.00 0.00 H new ATOM 173 N MET A 12 -5.378 -4.337 -1.437 1.00 0.00 N ATOM 174 CA MET A 12 -5.587 -4.298 0.004 1.00 0.00 C ATOM 175 C MET A 12 -5.407 -2.867 0.499 1.00 0.00 C ATOM 176 O MET A 12 -4.807 -2.024 -0.165 1.00 0.00 O ATOM 177 CB MET A 12 -4.621 -5.268 0.694 1.00 0.00 C ATOM 178 CG MET A 12 -4.739 -5.359 2.219 1.00 0.00 C ATOM 179 SD MET A 12 -3.948 -6.792 3.016 1.00 0.00 S ATOM 180 CE MET A 12 -2.479 -7.053 1.984 1.00 0.00 C ATOM 0 H MET A 12 -4.581 -3.776 -1.737 1.00 0.00 H new ATOM 0 HA MET A 12 -6.601 -4.615 0.248 1.00 0.00 H new ATOM 0 HB2 MET A 12 -4.776 -6.263 0.277 1.00 0.00 H new ATOM 0 HB3 MET A 12 -3.602 -4.974 0.445 1.00 0.00 H new ATOM 0 HG2 MET A 12 -4.312 -4.452 2.648 1.00 0.00 H new ATOM 0 HG3 MET A 12 -5.798 -5.367 2.479 1.00 0.00 H new ATOM 0 HE1 MET A 12 -1.766 -7.681 2.518 1.00 0.00 H new ATOM 0 HE2 MET A 12 -2.770 -7.543 1.055 1.00 0.00 H new ATOM 0 HE3 MET A 12 -2.018 -6.092 1.758 1.00 0.00 H new ATOM 190 N THR A 13 -5.961 -2.624 1.684 1.00 0.00 N ATOM 191 CA THR A 13 -6.011 -1.334 2.355 1.00 0.00 C ATOM 192 C THR A 13 -4.799 -1.124 3.263 1.00 0.00 C ATOM 193 O THR A 13 -4.363 -2.073 3.912 1.00 0.00 O ATOM 194 CB THR A 13 -7.343 -1.145 3.122 1.00 0.00 C ATOM 195 OG1 THR A 13 -7.150 -0.570 4.386 1.00 0.00 O ATOM 196 CG2 THR A 13 -8.132 -2.436 3.376 1.00 0.00 C ATOM 0 H THR A 13 -6.409 -3.361 2.228 1.00 0.00 H new ATOM 0 HA THR A 13 -5.970 -0.564 1.584 1.00 0.00 H new ATOM 0 HB THR A 13 -7.909 -0.497 2.453 1.00 0.00 H new ATOM 0 HG1 THR A 13 -7.939 -0.042 4.629 1.00 0.00 H new ATOM 0 HG21 THR A 13 -9.048 -2.202 3.918 1.00 0.00 H new ATOM 0 HG22 THR A 13 -8.383 -2.902 2.423 1.00 0.00 H new ATOM 0 HG23 THR A 13 -7.526 -3.123 3.967 1.00 0.00 H new ATOM 204 N PRO A 14 -4.282 0.116 3.357 1.00 0.00 N ATOM 205 CA PRO A 14 -3.294 0.497 4.353 1.00 0.00 C ATOM 206 C PRO A 14 -3.755 0.150 5.770 1.00 0.00 C ATOM 207 O PRO A 14 -2.914 -0.103 6.628 1.00 0.00 O ATOM 208 CB PRO A 14 -3.114 2.012 4.211 1.00 0.00 C ATOM 209 CG PRO A 14 -3.484 2.273 2.756 1.00 0.00 C ATOM 210 CD PRO A 14 -4.595 1.256 2.510 1.00 0.00 C ATOM 0 HA PRO A 14 -2.361 -0.043 4.193 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -3.761 2.560 4.895 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -2.090 2.318 4.427 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -3.829 3.296 2.602 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -2.637 2.118 2.088 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -5.570 1.674 2.761 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -4.633 0.965 1.460 1.00 0.00 H new ATOM 218 N ALA A 15 -5.075 0.134 6.024 1.00 0.00 N ATOM 219 CA ALA A 15 -5.599 -0.213 7.341 1.00 0.00 C ATOM 220 C ALA A 15 -5.342 -1.692 7.636 1.00 0.00 C ATOM 221 O ALA A 15 -4.806 -2.026 8.691 1.00 0.00 O ATOM 222 CB ALA A 15 -7.086 0.132 7.456 1.00 0.00 C ATOM 0 H ALA A 15 -5.790 0.358 5.332 1.00 0.00 H new ATOM 0 HA ALA A 15 -5.075 0.381 8.090 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -7.447 -0.138 8.448 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -7.225 1.202 7.299 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -7.647 -0.421 6.703 1.00 0.00 H new ATOM 228 N ALA A 16 -5.687 -2.574 6.689 1.00 0.00 N ATOM 229 CA ALA A 16 -5.387 -3.998 6.802 1.00 0.00 C ATOM 230 C ALA A 16 -3.883 -4.232 6.923 1.00 0.00 C ATOM 231 O ALA A 16 -3.444 -5.059 7.721 1.00 0.00 O ATOM 232 CB ALA A 16 -5.949 -4.755 5.596 1.00 0.00 C ATOM 0 H ALA A 16 -6.178 -2.319 5.832 1.00 0.00 H new ATOM 0 HA ALA A 16 -5.862 -4.376 7.707 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -5.718 -5.816 5.693 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -7.030 -4.621 5.554 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -5.499 -4.368 4.682 1.00 0.00 H new ATOM 238 N PHE A 17 -3.096 -3.494 6.133 1.00 0.00 N ATOM 239 CA PHE A 17 -1.648 -3.597 6.123 1.00 0.00 C ATOM 240 C PHE A 17 -1.072 -3.233 7.494 1.00 0.00 C ATOM 241 O PHE A 17 -0.253 -3.973 8.031 1.00 0.00 O ATOM 242 CB PHE A 17 -1.078 -2.713 4.994 1.00 0.00 C ATOM 243 CG PHE A 17 -0.004 -3.363 4.143 1.00 0.00 C ATOM 244 CD1 PHE A 17 -0.255 -4.615 3.555 1.00 0.00 C ATOM 245 CD2 PHE A 17 1.217 -2.709 3.896 1.00 0.00 C ATOM 246 CE1 PHE A 17 0.710 -5.213 2.730 1.00 0.00 C ATOM 247 CE2 PHE A 17 2.213 -3.346 3.132 1.00 0.00 C ATOM 248 CZ PHE A 17 1.969 -4.613 2.575 1.00 0.00 C ATOM 0 H PHE A 17 -3.459 -2.802 5.477 1.00 0.00 H new ATOM 0 HA PHE A 17 -1.354 -4.627 5.923 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -1.898 -2.408 4.344 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -0.668 -1.806 5.437 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -1.193 -5.118 3.739 1.00 0.00 H new ATOM 0 HD2 PHE A 17 1.390 -1.719 4.292 1.00 0.00 H new ATOM 0 HE1 PHE A 17 0.484 -6.135 2.215 1.00 0.00 H new ATOM 0 HE2 PHE A 17 3.165 -2.861 2.974 1.00 0.00 H new ATOM 0 HZ PHE A 17 2.749 -5.124 2.029 1.00 0.00 H new ATOM 258 N SER A 18 -1.522 -2.105 8.061 1.00 0.00 N ATOM 259 CA SER A 18 -0.988 -1.522 9.287 1.00 0.00 C ATOM 260 C SER A 18 -1.156 -2.450 10.490 1.00 0.00 C ATOM 261 O SER A 18 -0.335 -2.413 11.404 1.00 0.00 O ATOM 262 CB SER A 18 -1.608 -0.146 9.553 1.00 0.00 C ATOM 263 OG SER A 18 -2.989 -0.246 9.826 1.00 0.00 O ATOM 0 H SER A 18 -2.289 -1.562 7.664 1.00 0.00 H new ATOM 0 HA SER A 18 0.084 -1.389 9.141 1.00 0.00 H new ATOM 0 HB2 SER A 18 -1.102 0.325 10.396 1.00 0.00 H new ATOM 0 HB3 SER A 18 -1.453 0.498 8.687 1.00 0.00 H new ATOM 0 HG SER A 18 -3.380 -0.960 9.280 1.00 0.00 H new ATOM 269 N ALA A 19 -2.202 -3.286 10.477 1.00 0.00 N ATOM 270 CA ALA A 19 -2.459 -4.276 11.512 1.00 0.00 C ATOM 271 C ALA A 19 -1.280 -5.238 11.698 1.00 0.00 C ATOM 272 O ALA A 19 -1.059 -5.714 12.811 1.00 0.00 O ATOM 273 CB ALA A 19 -3.738 -5.047 11.177 1.00 0.00 C ATOM 0 H ALA A 19 -2.900 -3.288 9.733 1.00 0.00 H new ATOM 0 HA ALA A 19 -2.588 -3.749 12.457 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -3.930 -5.788 11.953 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -4.577 -4.354 11.122 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -3.619 -5.549 10.217 1.00 0.00 H new ATOM 279 N LEU A 20 -0.525 -5.532 10.628 1.00 0.00 N ATOM 280 CA LEU A 20 0.618 -6.436 10.720 1.00 0.00 C ATOM 281 C LEU A 20 1.814 -5.700 11.334 1.00 0.00 C ATOM 282 O LEU A 20 1.925 -4.489 11.156 1.00 0.00 O ATOM 283 CB LEU A 20 1.043 -6.959 9.336 1.00 0.00 C ATOM 284 CG LEU A 20 -0.089 -7.321 8.362 1.00 0.00 C ATOM 285 CD1 LEU A 20 0.534 -7.652 7.001 1.00 0.00 C ATOM 286 CD2 LEU A 20 -0.919 -8.502 8.876 1.00 0.00 C ATOM 0 H LEU A 20 -0.690 -5.155 9.695 1.00 0.00 H new ATOM 0 HA LEU A 20 0.315 -7.278 11.342 1.00 0.00 H new ATOM 0 HB2 LEU A 20 1.671 -6.203 8.864 1.00 0.00 H new ATOM 0 HB3 LEU A 20 1.664 -7.843 9.481 1.00 0.00 H new ATOM 0 HG LEU A 20 -0.768 -6.473 8.270 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -0.254 -7.912 6.294 1.00 0.00 H new ATOM 0 HD12 LEU A 20 1.082 -6.785 6.631 1.00 0.00 H new ATOM 0 HD13 LEU A 20 1.217 -8.494 7.109 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -1.710 -8.729 8.161 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -0.276 -9.374 8.995 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -1.362 -8.244 9.838 1.00 0.00 H new ATOM 298 N PRO A 21 2.749 -6.397 12.005 1.00 0.00 N ATOM 299 CA PRO A 21 4.015 -5.807 12.407 1.00 0.00 C ATOM 300 C PRO A 21 4.762 -5.252 11.194 1.00 0.00 C ATOM 301 O PRO A 21 4.729 -5.837 10.111 1.00 0.00 O ATOM 302 CB PRO A 21 4.827 -6.916 13.078 1.00 0.00 C ATOM 303 CG PRO A 21 4.119 -8.208 12.669 1.00 0.00 C ATOM 304 CD PRO A 21 2.670 -7.773 12.458 1.00 0.00 C ATOM 0 HA PRO A 21 3.854 -4.974 13.092 1.00 0.00 H new ATOM 0 HB2 PRO A 21 5.864 -6.908 12.742 1.00 0.00 H new ATOM 0 HB3 PRO A 21 4.842 -6.797 14.161 1.00 0.00 H new ATOM 0 HG2 PRO A 21 4.547 -8.629 11.760 1.00 0.00 H new ATOM 0 HG3 PRO A 21 4.200 -8.972 13.443 1.00 0.00 H new ATOM 0 HD2 PRO A 21 2.173 -8.403 11.720 1.00 0.00 H new ATOM 0 HD3 PRO A 21 2.097 -7.851 13.382 1.00 0.00 H new ATOM 312 N ARG A 22 5.436 -4.117 11.408 1.00 0.00 N ATOM 313 CA ARG A 22 6.176 -3.368 10.406 1.00 0.00 C ATOM 314 C ARG A 22 7.091 -4.260 9.575 1.00 0.00 C ATOM 315 O ARG A 22 7.090 -4.153 8.351 1.00 0.00 O ATOM 316 CB ARG A 22 6.970 -2.264 11.115 1.00 0.00 C ATOM 317 CG ARG A 22 7.867 -1.436 10.183 1.00 0.00 C ATOM 318 CD ARG A 22 7.142 -0.829 8.976 1.00 0.00 C ATOM 319 NE ARG A 22 5.884 -0.176 9.365 1.00 0.00 N ATOM 320 CZ ARG A 22 4.784 -0.106 8.598 1.00 0.00 C ATOM 321 NH1 ARG A 22 4.810 -0.493 7.315 1.00 0.00 N ATOM 322 NH2 ARG A 22 3.638 0.346 9.123 1.00 0.00 N ATOM 0 H ARG A 22 5.478 -3.682 12.329 1.00 0.00 H new ATOM 0 HA ARG A 22 5.470 -2.927 9.703 1.00 0.00 H new ATOM 0 HB2 ARG A 22 6.271 -1.595 11.617 1.00 0.00 H new ATOM 0 HB3 ARG A 22 7.590 -2.717 11.889 1.00 0.00 H new ATOM 0 HG2 ARG A 22 8.323 -0.631 10.759 1.00 0.00 H new ATOM 0 HG3 ARG A 22 8.678 -2.069 9.823 1.00 0.00 H new ATOM 0 HD2 ARG A 22 7.793 -0.103 8.489 1.00 0.00 H new ATOM 0 HD3 ARG A 22 6.935 -1.611 8.246 1.00 0.00 H new ATOM 0 HE ARG A 22 5.843 0.257 10.288 1.00 0.00 H new ATOM 0 HH11 ARG A 22 5.675 -0.848 6.907 1.00 0.00 H new ATOM 0 HH12 ARG A 22 3.965 -0.433 6.747 1.00 0.00 H new ATOM 0 HH21 ARG A 22 3.604 0.635 10.101 1.00 0.00 H new ATOM 0 HH22 ARG A 22 2.799 0.401 8.545 1.00 0.00 H new ATOM 336 N TRP A 23 7.869 -5.132 10.230 1.00 0.00 N ATOM 337 CA TRP A 23 8.841 -5.958 9.528 1.00 0.00 C ATOM 338 C TRP A 23 8.153 -6.795 8.448 1.00 0.00 C ATOM 339 O TRP A 23 8.622 -6.853 7.314 1.00 0.00 O ATOM 340 CB TRP A 23 9.640 -6.818 10.520 1.00 0.00 C ATOM 341 CG TRP A 23 8.979 -8.093 10.958 1.00 0.00 C ATOM 342 CD1 TRP A 23 8.285 -8.263 12.103 1.00 0.00 C ATOM 343 CD2 TRP A 23 8.899 -9.370 10.254 1.00 0.00 C ATOM 344 NE1 TRP A 23 7.741 -9.530 12.143 1.00 0.00 N ATOM 345 CE2 TRP A 23 8.074 -10.250 11.014 1.00 0.00 C ATOM 346 CE3 TRP A 23 9.394 -9.858 9.024 1.00 0.00 C ATOM 347 CZ2 TRP A 23 7.749 -11.542 10.573 1.00 0.00 C ATOM 348 CZ3 TRP A 23 9.070 -11.149 8.570 1.00 0.00 C ATOM 349 CH2 TRP A 23 8.248 -11.990 9.340 1.00 0.00 C ATOM 0 H TRP A 23 7.840 -5.278 11.239 1.00 0.00 H new ATOM 0 HA TRP A 23 9.558 -5.311 9.022 1.00 0.00 H new ATOM 0 HB2 TRP A 23 10.600 -7.065 10.066 1.00 0.00 H new ATOM 0 HB3 TRP A 23 9.851 -6.217 11.405 1.00 0.00 H new ATOM 0 HD1 TRP A 23 8.172 -7.516 12.875 1.00 0.00 H new ATOM 0 HE1 TRP A 23 7.168 -9.888 12.907 1.00 0.00 H new ATOM 0 HE3 TRP A 23 10.032 -9.229 8.422 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 7.123 -12.184 11.175 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 9.455 -11.497 7.623 1.00 0.00 H new ATOM 0 HH2 TRP A 23 8.001 -12.979 8.984 1.00 0.00 H new ATOM 360 N LYS A 24 7.024 -7.418 8.809 1.00 0.00 N ATOM 361 CA LYS A 24 6.299 -8.325 7.944 1.00 0.00 C ATOM 362 C LYS A 24 5.703 -7.552 6.786 1.00 0.00 C ATOM 363 O LYS A 24 5.970 -7.854 5.630 1.00 0.00 O ATOM 364 CB LYS A 24 5.211 -9.044 8.749 1.00 0.00 C ATOM 365 CG LYS A 24 4.742 -10.306 8.017 1.00 0.00 C ATOM 366 CD LYS A 24 3.841 -11.176 8.901 1.00 0.00 C ATOM 367 CE LYS A 24 2.636 -10.386 9.418 1.00 0.00 C ATOM 368 NZ LYS A 24 1.680 -11.255 10.125 1.00 0.00 N ATOM 0 H LYS A 24 6.592 -7.297 9.725 1.00 0.00 H new ATOM 0 HA LYS A 24 6.978 -9.077 7.541 1.00 0.00 H new ATOM 0 HB2 LYS A 24 5.596 -9.310 9.733 1.00 0.00 H new ATOM 0 HB3 LYS A 24 4.366 -8.374 8.908 1.00 0.00 H new ATOM 0 HG2 LYS A 24 4.201 -10.023 7.114 1.00 0.00 H new ATOM 0 HG3 LYS A 24 5.609 -10.886 7.700 1.00 0.00 H new ATOM 0 HD2 LYS A 24 3.495 -12.039 8.333 1.00 0.00 H new ATOM 0 HD3 LYS A 24 4.416 -11.559 9.744 1.00 0.00 H new ATOM 0 HE2 LYS A 24 2.978 -9.598 10.089 1.00 0.00 H new ATOM 0 HE3 LYS A 24 2.135 -9.897 8.582 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 0.877 -10.686 10.461 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 1.335 -11.992 9.477 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 2.152 -11.702 10.937 1.00 0.00 H new ATOM 382 N GLN A 25 4.911 -6.544 7.141 1.00 0.00 N ATOM 383 CA GLN A 25 4.231 -5.601 6.279 1.00 0.00 C ATOM 384 C GLN A 25 5.130 -5.127 5.136 1.00 0.00 C ATOM 385 O GLN A 25 4.742 -5.194 3.971 1.00 0.00 O ATOM 386 CB GLN A 25 3.802 -4.459 7.198 1.00 0.00 C ATOM 387 CG GLN A 25 2.741 -3.537 6.612 1.00 0.00 C ATOM 388 CD GLN A 25 2.312 -2.479 7.626 1.00 0.00 C ATOM 389 OE1 GLN A 25 2.081 -1.330 7.256 1.00 0.00 O ATOM 390 NE2 GLN A 25 2.220 -2.849 8.908 1.00 0.00 N ATOM 0 H GLN A 25 4.717 -6.356 8.125 1.00 0.00 H new ATOM 0 HA GLN A 25 3.372 -6.050 5.781 1.00 0.00 H new ATOM 0 HB2 GLN A 25 3.423 -4.882 8.128 1.00 0.00 H new ATOM 0 HB3 GLN A 25 4.680 -3.865 7.452 1.00 0.00 H new ATOM 0 HG2 GLN A 25 3.131 -3.051 5.718 1.00 0.00 H new ATOM 0 HG3 GLN A 25 1.875 -4.123 6.305 1.00 0.00 H new ATOM 0 HE21 GLN A 25 2.420 -3.813 9.176 1.00 0.00 H new ATOM 0 HE22 GLN A 25 1.950 -2.168 9.617 1.00 0.00 H new ATOM 399 N GLN A 26 6.342 -4.668 5.468 1.00 0.00 N ATOM 400 CA GLN A 26 7.281 -4.149 4.489 1.00 0.00 C ATOM 401 C GLN A 26 7.914 -5.301 3.703 1.00 0.00 C ATOM 402 O GLN A 26 8.107 -5.179 2.496 1.00 0.00 O ATOM 403 CB GLN A 26 8.330 -3.288 5.214 1.00 0.00 C ATOM 404 CG GLN A 26 8.356 -1.838 4.710 1.00 0.00 C ATOM 405 CD GLN A 26 9.627 -1.508 3.931 1.00 0.00 C ATOM 406 OE1 GLN A 26 9.571 -1.221 2.737 1.00 0.00 O ATOM 407 NE2 GLN A 26 10.778 -1.534 4.604 1.00 0.00 N ATOM 0 H GLN A 26 6.692 -4.649 6.426 1.00 0.00 H new ATOM 0 HA GLN A 26 6.766 -3.518 3.764 1.00 0.00 H new ATOM 0 HB2 GLN A 26 8.122 -3.293 6.284 1.00 0.00 H new ATOM 0 HB3 GLN A 26 9.316 -3.733 5.079 1.00 0.00 H new ATOM 0 HG2 GLN A 26 7.489 -1.663 4.073 1.00 0.00 H new ATOM 0 HG3 GLN A 26 8.269 -1.161 5.560 1.00 0.00 H new ATOM 0 HE21 GLN A 26 10.784 -1.777 5.595 1.00 0.00 H new ATOM 0 HE22 GLN A 26 11.652 -1.311 4.128 1.00 0.00 H new ATOM 416 N ASN A 27 8.206 -6.424 4.375 1.00 0.00 N ATOM 417 CA ASN A 27 8.708 -7.641 3.755 1.00 0.00 C ATOM 418 C ASN A 27 7.738 -8.198 2.703 1.00 0.00 C ATOM 419 O ASN A 27 8.206 -8.762 1.719 1.00 0.00 O ATOM 420 CB ASN A 27 9.061 -8.668 4.841 1.00 0.00 C ATOM 421 CG ASN A 27 9.540 -9.992 4.259 1.00 0.00 C ATOM 422 OD1 ASN A 27 10.694 -10.117 3.858 1.00 0.00 O ATOM 423 ND2 ASN A 27 8.652 -10.988 4.218 1.00 0.00 N ATOM 0 H ASN A 27 8.095 -6.505 5.386 1.00 0.00 H new ATOM 0 HA ASN A 27 9.620 -7.403 3.208 1.00 0.00 H new ATOM 0 HB2 ASN A 27 9.837 -8.257 5.487 1.00 0.00 H new ATOM 0 HB3 ASN A 27 8.186 -8.845 5.467 1.00 0.00 H new ATOM 0 HD21 ASN A 27 8.922 -11.897 3.843 1.00 0.00 H new ATOM 0 HD22 ASN A 27 7.703 -10.840 4.562 1.00 0.00 H new ATOM 430 N LEU A 28 6.414 -8.028 2.858 1.00 0.00 N ATOM 431 CA LEU A 28 5.456 -8.419 1.822 1.00 0.00 C ATOM 432 C LEU A 28 5.782 -7.670 0.530 1.00 0.00 C ATOM 433 O LEU A 28 5.988 -8.267 -0.524 1.00 0.00 O ATOM 434 CB LEU A 28 3.998 -8.091 2.206 1.00 0.00 C ATOM 435 CG LEU A 28 3.525 -8.505 3.603 1.00 0.00 C ATOM 436 CD1 LEU A 28 2.028 -8.235 3.748 1.00 0.00 C ATOM 437 CD2 LEU A 28 3.806 -9.969 3.904 1.00 0.00 C ATOM 0 H LEU A 28 5.988 -7.623 3.691 1.00 0.00 H new ATOM 0 HA LEU A 28 5.542 -9.499 1.698 1.00 0.00 H new ATOM 0 HB2 LEU A 28 3.859 -7.014 2.109 1.00 0.00 H new ATOM 0 HB3 LEU A 28 3.343 -8.565 1.475 1.00 0.00 H new ATOM 0 HG LEU A 28 4.088 -7.908 4.320 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.700 -8.532 4.744 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.834 -7.172 3.604 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.481 -8.808 3.000 1.00 0.00 H new ATOM 0 HD21 LEU A 28 3.451 -10.209 4.906 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.290 -10.596 3.176 1.00 0.00 H new ATOM 0 HD23 LEU A 28 4.879 -10.153 3.845 1.00 0.00 H new ATOM 449 N LYS A 29 5.815 -6.342 0.653 1.00 0.00 N ATOM 450 CA LYS A 29 5.993 -5.373 -0.413 1.00 0.00 C ATOM 451 C LYS A 29 7.346 -5.569 -1.109 1.00 0.00 C ATOM 452 O LYS A 29 7.438 -5.458 -2.331 1.00 0.00 O ATOM 453 CB LYS A 29 5.852 -3.990 0.241 1.00 0.00 C ATOM 454 CG LYS A 29 5.414 -2.874 -0.714 1.00 0.00 C ATOM 455 CD LYS A 29 5.016 -1.590 0.036 1.00 0.00 C ATOM 456 CE LYS A 29 6.178 -0.678 0.458 1.00 0.00 C ATOM 457 NZ LYS A 29 7.219 -1.379 1.220 1.00 0.00 N ATOM 0 H LYS A 29 5.711 -5.892 1.563 1.00 0.00 H new ATOM 0 HA LYS A 29 5.249 -5.490 -1.201 1.00 0.00 H new ATOM 0 HB2 LYS A 29 5.129 -4.059 1.054 1.00 0.00 H new ATOM 0 HB3 LYS A 29 6.808 -3.714 0.687 1.00 0.00 H new ATOM 0 HG2 LYS A 29 6.226 -2.651 -1.407 1.00 0.00 H new ATOM 0 HG3 LYS A 29 4.571 -3.220 -1.312 1.00 0.00 H new ATOM 0 HD2 LYS A 29 4.339 -1.016 -0.597 1.00 0.00 H new ATOM 0 HD3 LYS A 29 4.456 -1.871 0.928 1.00 0.00 H new ATOM 0 HE2 LYS A 29 6.625 -0.235 -0.432 1.00 0.00 H new ATOM 0 HE3 LYS A 29 5.787 0.142 1.060 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 7.814 -0.684 1.715 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 6.774 -2.012 1.915 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 7.808 -1.938 0.570 1.00 0.00 H new ATOM 471 N LYS A 30 8.382 -5.883 -0.322 1.00 0.00 N ATOM 472 CA LYS A 30 9.744 -6.098 -0.785 1.00 0.00 C ATOM 473 C LYS A 30 9.922 -7.458 -1.467 1.00 0.00 C ATOM 474 O LYS A 30 10.482 -7.507 -2.559 1.00 0.00 O ATOM 475 CB LYS A 30 10.715 -5.892 0.388 1.00 0.00 C ATOM 476 CG LYS A 30 11.093 -4.408 0.454 1.00 0.00 C ATOM 477 CD LYS A 30 11.965 -4.079 1.668 1.00 0.00 C ATOM 478 CE LYS A 30 12.739 -2.770 1.451 1.00 0.00 C ATOM 479 NZ LYS A 30 11.872 -1.661 1.013 1.00 0.00 N ATOM 0 H LYS A 30 8.284 -5.996 0.687 1.00 0.00 H new ATOM 0 HA LYS A 30 9.972 -5.363 -1.557 1.00 0.00 H new ATOM 0 HB2 LYS A 30 10.251 -6.206 1.323 1.00 0.00 H new ATOM 0 HB3 LYS A 30 11.607 -6.504 0.253 1.00 0.00 H new ATOM 0 HG2 LYS A 30 11.624 -4.131 -0.457 1.00 0.00 H new ATOM 0 HG3 LYS A 30 10.185 -3.806 0.489 1.00 0.00 H new ATOM 0 HD2 LYS A 30 11.340 -3.993 2.557 1.00 0.00 H new ATOM 0 HD3 LYS A 30 12.666 -4.894 1.849 1.00 0.00 H new ATOM 0 HE2 LYS A 30 13.239 -2.490 2.379 1.00 0.00 H new ATOM 0 HE3 LYS A 30 13.518 -2.933 0.706 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 12.411 -0.772 1.029 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 11.535 -1.845 0.046 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 11.057 -1.583 1.655 1.00 0.00 H new ATOM 493 N GLU A 31 9.451 -8.555 -0.857 1.00 0.00 N ATOM 494 CA GLU A 31 9.519 -9.884 -1.466 1.00 0.00 C ATOM 495 C GLU A 31 8.714 -9.939 -2.765 1.00 0.00 C ATOM 496 O GLU A 31 9.140 -10.578 -3.725 1.00 0.00 O ATOM 497 CB GLU A 31 9.032 -10.969 -0.500 1.00 0.00 C ATOM 498 CG GLU A 31 10.055 -11.233 0.611 1.00 0.00 C ATOM 499 CD GLU A 31 9.633 -12.380 1.528 1.00 0.00 C ATOM 500 OE1 GLU A 31 8.583 -12.984 1.317 1.00 0.00 O ATOM 501 OE2 GLU A 31 10.479 -12.655 2.561 1.00 0.00 O ATOM 0 H GLU A 31 9.016 -8.543 0.065 1.00 0.00 H new ATOM 0 HA GLU A 31 10.566 -10.077 -1.698 1.00 0.00 H new ATOM 0 HB2 GLU A 31 8.083 -10.665 -0.058 1.00 0.00 H new ATOM 0 HB3 GLU A 31 8.846 -11.891 -1.051 1.00 0.00 H new ATOM 0 HG2 GLU A 31 11.022 -11.465 0.164 1.00 0.00 H new ATOM 0 HG3 GLU A 31 10.187 -10.327 1.203 1.00 0.00 H new ATOM 509 N LYS A 32 7.571 -9.245 -2.807 1.00 0.00 N ATOM 510 CA LYS A 32 6.767 -9.097 -4.012 1.00 0.00 C ATOM 511 C LYS A 32 7.539 -8.342 -5.101 1.00 0.00 C ATOM 512 O LYS A 32 7.247 -8.508 -6.284 1.00 0.00 O ATOM 513 CB LYS A 32 5.467 -8.371 -3.645 1.00 0.00 C ATOM 514 CG LYS A 32 4.490 -8.269 -4.820 1.00 0.00 C ATOM 515 CD LYS A 32 3.179 -7.676 -4.306 1.00 0.00 C ATOM 516 CE LYS A 32 2.156 -7.529 -5.432 1.00 0.00 C ATOM 517 NZ LYS A 32 0.876 -7.036 -4.902 1.00 0.00 N ATOM 0 H LYS A 32 7.180 -8.768 -1.995 1.00 0.00 H new ATOM 0 HA LYS A 32 6.530 -10.080 -4.418 1.00 0.00 H new ATOM 0 HB2 LYS A 32 4.983 -8.896 -2.821 1.00 0.00 H new ATOM 0 HB3 LYS A 32 5.705 -7.369 -3.288 1.00 0.00 H new ATOM 0 HG2 LYS A 32 4.908 -7.641 -5.607 1.00 0.00 H new ATOM 0 HG3 LYS A 32 4.316 -9.253 -5.256 1.00 0.00 H new ATOM 0 HD2 LYS A 32 2.771 -8.315 -3.523 1.00 0.00 H new ATOM 0 HD3 LYS A 32 3.370 -6.702 -3.856 1.00 0.00 H new ATOM 0 HE2 LYS A 32 2.534 -6.840 -6.187 1.00 0.00 H new ATOM 0 HE3 LYS A 32 2.007 -8.490 -5.924 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 0.390 -6.477 -5.632 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 0.279 -7.843 -4.630 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 1.052 -6.439 -4.069 1.00 0.00 H new ATOM 531 N GLY A 33 8.521 -7.519 -4.710 1.00 0.00 N ATOM 532 CA GLY A 33 9.327 -6.735 -5.628 1.00 0.00 C ATOM 533 C GLY A 33 8.643 -5.420 -5.995 1.00 0.00 C ATOM 534 O GLY A 33 9.022 -4.801 -6.988 1.00 0.00 O ATOM 0 H GLY A 33 8.774 -7.384 -3.731 1.00 0.00 H new ATOM 0 HA2 GLY A 33 10.297 -6.527 -5.175 1.00 0.00 H new ATOM 0 HA3 GLY A 33 9.515 -7.313 -6.533 1.00 0.00 H new ATOM 538 N LEU A 34 7.638 -4.994 -5.216 1.00 0.00 N ATOM 539 CA LEU A 34 6.937 -3.746 -5.460 1.00 0.00 C ATOM 540 C LEU A 34 7.845 -2.589 -5.048 1.00 0.00 C ATOM 541 O LEU A 34 8.320 -1.840 -5.900 1.00 0.00 O ATOM 542 CB LEU A 34 5.593 -3.737 -4.712 1.00 0.00 C ATOM 543 CG LEU A 34 4.720 -2.545 -5.135 1.00 0.00 C ATOM 544 CD1 LEU A 34 4.117 -2.805 -6.517 1.00 0.00 C ATOM 545 CD2 LEU A 34 3.579 -2.327 -4.137 1.00 0.00 C ATOM 0 H LEU A 34 7.297 -5.510 -4.405 1.00 0.00 H new ATOM 0 HA LEU A 34 6.704 -3.636 -6.519 1.00 0.00 H new ATOM 0 HB2 LEU A 34 5.060 -4.667 -4.908 1.00 0.00 H new ATOM 0 HB3 LEU A 34 5.774 -3.694 -3.638 1.00 0.00 H new ATOM 0 HG LEU A 34 5.351 -1.657 -5.161 1.00 0.00 H new ATOM 0 HD11 LEU A 34 3.500 -1.956 -6.810 1.00 0.00 H new ATOM 0 HD12 LEU A 34 4.918 -2.939 -7.244 1.00 0.00 H new ATOM 0 HD13 LEU A 34 3.503 -3.705 -6.483 1.00 0.00 H new ATOM 0 HD21 LEU A 34 2.974 -1.478 -4.456 1.00 0.00 H new ATOM 0 HD22 LEU A 34 2.957 -3.221 -4.095 1.00 0.00 H new ATOM 0 HD23 LEU A 34 3.993 -2.126 -3.149 1.00 0.00 H new ATOM 557 N PHE A 35 8.095 -2.462 -3.740 1.00 0.00 N ATOM 558 CA PHE A 35 9.012 -1.477 -3.182 1.00 0.00 C ATOM 559 C PHE A 35 9.462 -1.915 -1.786 1.00 0.00 C ATOM 560 O PHE A 35 8.588 -2.345 -1.001 1.00 0.00 O ATOM 561 CB PHE A 35 8.335 -0.101 -3.160 1.00 0.00 C ATOM 562 CG PHE A 35 9.224 1.038 -2.699 1.00 0.00 C ATOM 563 CD1 PHE A 35 9.312 1.366 -1.333 1.00 0.00 C ATOM 564 CD2 PHE A 35 9.956 1.781 -3.643 1.00 0.00 C ATOM 565 CE1 PHE A 35 10.106 2.449 -0.917 1.00 0.00 C ATOM 566 CE2 PHE A 35 10.755 2.860 -3.227 1.00 0.00 C ATOM 567 CZ PHE A 35 10.824 3.199 -1.865 1.00 0.00 C ATOM 568 OXT PHE A 35 10.675 -1.802 -1.508 1.00 0.00 O ATOM 0 H PHE A 35 7.656 -3.052 -3.033 1.00 0.00 H new ATOM 0 HA PHE A 35 9.903 -1.402 -3.805 1.00 0.00 H new ATOM 0 HB2 PHE A 35 7.970 0.125 -4.162 1.00 0.00 H new ATOM 0 HB3 PHE A 35 7.464 -0.151 -2.507 1.00 0.00 H new ATOM 0 HD1 PHE A 35 8.768 0.785 -0.603 1.00 0.00 H new ATOM 0 HD2 PHE A 35 9.904 1.522 -4.690 1.00 0.00 H new ATOM 0 HE1 PHE A 35 10.164 2.705 0.131 1.00 0.00 H new ATOM 0 HE2 PHE A 35 11.316 3.428 -3.954 1.00 0.00 H new ATOM 0 HZ PHE A 35 11.428 4.035 -1.547 1.00 0.00 H new TER 578 PHE A 35