USER MOD reduce.3.24.130724 H: found=0, std=0, add=419, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 417 hydrogens (0 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 49 THR OG1 : rot -5:sc= 0.855! USER MOD Set 1.2: A 51 THR OG1 : rot 180:sc= -0.988 USER MOD Set 2.1: A 44 THR OG1 : rot -136:sc= 1.79 USER MOD Set 2.2: A 53 THR OG1 : rot 180:sc= 0.456 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -169:sc= 1.22 (180deg=0.977) USER MOD Single : A 2 THR OG1 : rot 7:sc= 0.33 USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 ASN : amide:sc= -0.136 K(o=-0.14,f=-1.2!) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 THR OG1 : rot 180:sc= -0.264 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot -110:sc= 0.0902 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ 157:sc= -0.0477 (180deg=-0.33) USER MOD Single : A 32 GLN : amide:sc= -0.135 K(o=-0.13,f=-1.2) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 37 ASN : amide:sc= -3 K(o=-3,f=-0.87) USER MOD Single : A 45 TYR OH : rot 180:sc= 0 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -11.099 -10.803 2.176 1.00 54.33 N ATOM 2 CA MET A 1 -12.308 -10.018 1.952 1.00 70.32 C ATOM 3 C MET A 1 -12.022 -8.527 2.086 1.00 42.42 C ATOM 4 O MET A 1 -11.025 -8.126 2.687 1.00 30.31 O ATOM 5 CB MET A 1 -13.400 -10.431 2.941 1.00 23.30 C ATOM 6 CG MET A 1 -14.808 -10.284 2.389 1.00 65.40 C ATOM 7 SD MET A 1 -15.164 -11.463 1.073 1.00 72.24 S ATOM 8 CE MET A 1 -16.550 -10.664 0.267 1.00 41.44 C ATOM 0 H1 MET A 1 -11.270 -11.791 1.899 1.00 54.33 H new ATOM 0 H2 MET A 1 -10.322 -10.414 1.605 1.00 54.33 H new ATOM 0 H3 MET A 1 -10.842 -10.765 3.183 1.00 54.33 H new ATOM 0 HA MET A 1 -12.654 -10.213 0.937 1.00 70.32 H new ATOM 0 HB2 MET A 1 -13.240 -11.469 3.234 1.00 23.30 H new ATOM 0 HB3 MET A 1 -13.308 -9.827 3.844 1.00 23.30 H new ATOM 0 HG2 MET A 1 -15.527 -10.419 3.197 1.00 65.40 H new ATOM 0 HG3 MET A 1 -14.942 -9.271 2.010 1.00 65.40 H new ATOM 0 HE1 MET A 1 -16.885 -11.275 -0.572 1.00 41.44 H new ATOM 0 HE2 MET A 1 -17.367 -10.547 0.979 1.00 41.44 H new ATOM 0 HE3 MET A 1 -16.243 -9.684 -0.098 1.00 41.44 H new ATOM 18 N THR A 2 -12.903 -7.706 1.521 1.00 61.21 N ATOM 19 CA THR A 2 -12.743 -6.259 1.577 1.00 52.34 C ATOM 20 C THR A 2 -13.744 -5.632 2.541 1.00 42.10 C ATOM 21 O THR A 2 -14.944 -5.894 2.463 1.00 15.54 O ATOM 22 CB THR A 2 -12.920 -5.620 0.186 1.00 50.01 C ATOM 23 OG1 THR A 2 -11.907 -6.101 -0.706 1.00 75.32 O ATOM 24 CG2 THR A 2 -12.847 -4.104 0.273 1.00 4.31 C ATOM 0 H THR A 2 -13.734 -8.019 1.020 1.00 61.21 H new ATOM 0 HA THR A 2 -11.730 -6.067 1.932 1.00 52.34 H new ATOM 0 HB THR A 2 -13.902 -5.899 -0.195 1.00 50.01 H new ATOM 0 HG1 THR A 2 -11.398 -6.815 -0.268 1.00 75.32 H new ATOM 0 HG21 THR A 2 -12.975 -3.676 -0.721 1.00 4.31 H new ATOM 0 HG22 THR A 2 -13.637 -3.739 0.929 1.00 4.31 H new ATOM 0 HG23 THR A 2 -11.877 -3.809 0.673 1.00 4.31 H new ATOM 32 N PHE A 3 -13.242 -4.803 3.451 1.00 54.13 N ATOM 33 CA PHE A 3 -14.093 -4.139 4.431 1.00 1.40 C ATOM 34 C PHE A 3 -13.550 -2.753 4.772 1.00 22.51 C ATOM 35 O PHE A 3 -12.352 -2.496 4.650 1.00 13.10 O ATOM 36 CB PHE A 3 -14.198 -4.985 5.701 1.00 14.21 C ATOM 37 CG PHE A 3 -15.107 -6.172 5.557 1.00 72.14 C ATOM 38 CD1 PHE A 3 -14.588 -7.428 5.286 1.00 71.34 C ATOM 39 CD2 PHE A 3 -16.478 -6.032 5.690 1.00 35.14 C ATOM 40 CE1 PHE A 3 -15.421 -8.523 5.153 1.00 73.45 C ATOM 41 CE2 PHE A 3 -17.317 -7.123 5.559 1.00 64.13 C ATOM 42 CZ PHE A 3 -16.788 -8.370 5.287 1.00 4.10 C ATOM 0 H PHE A 3 -12.251 -4.575 3.530 1.00 54.13 H new ATOM 0 HA PHE A 3 -15.086 -4.024 3.996 1.00 1.40 H new ATOM 0 HB2 PHE A 3 -13.203 -5.331 5.981 1.00 14.21 H new ATOM 0 HB3 PHE A 3 -14.558 -4.358 6.517 1.00 14.21 H new ATOM 0 HD1 PHE A 3 -13.521 -7.553 5.177 1.00 71.34 H new ATOM 0 HD2 PHE A 3 -16.897 -5.059 5.899 1.00 35.14 H new ATOM 0 HE1 PHE A 3 -15.004 -9.497 4.945 1.00 73.45 H new ATOM 0 HE2 PHE A 3 -18.384 -7.001 5.669 1.00 64.13 H new ATOM 0 HZ PHE A 3 -17.441 -9.223 5.179 1.00 4.10 H new ATOM 52 N LYS A 4 -14.439 -1.865 5.202 1.00 74.43 N ATOM 53 CA LYS A 4 -14.053 -0.507 5.562 1.00 2.32 C ATOM 54 C LYS A 4 -14.335 -0.234 7.036 1.00 40.12 C ATOM 55 O LYS A 4 -15.211 -0.856 7.636 1.00 54.21 O ATOM 56 CB LYS A 4 -14.800 0.506 4.692 1.00 53.10 C ATOM 57 CG LYS A 4 -16.212 0.797 5.173 1.00 22.15 C ATOM 58 CD LYS A 4 -16.904 1.817 4.286 1.00 32.13 C ATOM 59 CE LYS A 4 -17.470 1.172 3.031 1.00 32.40 C ATOM 60 NZ LYS A 4 -18.624 1.938 2.484 1.00 0.13 N1+ ATOM 0 H LYS A 4 -15.434 -2.062 5.310 1.00 74.43 H new ATOM 0 HA LYS A 4 -12.982 -0.403 5.390 1.00 2.32 H new ATOM 0 HB2 LYS A 4 -14.235 1.438 4.667 1.00 53.10 H new ATOM 0 HB3 LYS A 4 -14.843 0.132 3.669 1.00 53.10 H new ATOM 0 HG2 LYS A 4 -16.790 -0.127 5.186 1.00 22.15 H new ATOM 0 HG3 LYS A 4 -16.179 1.167 6.198 1.00 22.15 H new ATOM 0 HD2 LYS A 4 -17.708 2.299 4.843 1.00 32.13 H new ATOM 0 HD3 LYS A 4 -16.196 2.598 4.007 1.00 32.13 H new ATOM 0 HE2 LYS A 4 -16.689 1.103 2.274 1.00 32.40 H new ATOM 0 HE3 LYS A 4 -17.785 0.153 3.257 1.00 32.40 H new ATOM 0 HZ1 LYS A 4 -18.981 1.465 1.629 1.00 0.13 H new ATOM 0 HZ2 LYS A 4 -19.380 1.982 3.196 1.00 0.13 H new ATOM 0 HZ3 LYS A 4 -18.318 2.903 2.244 1.00 0.13 H new ATOM 74 N ALA A 5 -13.588 0.702 7.613 1.00 1.31 N ATOM 75 CA ALA A 5 -13.761 1.060 9.015 1.00 20.13 C ATOM 76 C ALA A 5 -13.606 2.563 9.222 1.00 72.10 C ATOM 77 O ALA A 5 -12.507 3.104 9.105 1.00 44.43 O ATOM 78 CB ALA A 5 -12.765 0.301 9.880 1.00 44.41 C ATOM 0 H ALA A 5 -12.857 1.226 7.131 1.00 1.31 H new ATOM 0 HA ALA A 5 -14.772 0.781 9.313 1.00 20.13 H new ATOM 0 HB1 ALA A 5 -12.905 0.578 10.925 1.00 44.41 H new ATOM 0 HB2 ALA A 5 -12.925 -0.771 9.764 1.00 44.41 H new ATOM 0 HB3 ALA A 5 -11.750 0.552 9.571 1.00 44.41 H new ATOM 84 N ILE A 6 -14.714 3.230 9.528 1.00 24.33 N ATOM 85 CA ILE A 6 -14.699 4.671 9.751 1.00 34.43 C ATOM 86 C ILE A 6 -14.319 5.001 11.191 1.00 71.15 C ATOM 87 O ILE A 6 -14.751 4.328 12.127 1.00 60.22 O ATOM 88 CB ILE A 6 -16.068 5.301 9.436 1.00 15.43 C ATOM 89 CG1 ILE A 6 -16.336 5.269 7.930 1.00 2.31 C ATOM 90 CG2 ILE A 6 -16.126 6.729 9.959 1.00 3.22 C ATOM 91 CD1 ILE A 6 -16.800 3.920 7.428 1.00 51.13 C ATOM 0 H ILE A 6 -15.632 2.797 9.627 1.00 24.33 H new ATOM 0 HA ILE A 6 -13.951 5.088 9.077 1.00 34.43 H new ATOM 0 HB ILE A 6 -16.842 4.719 9.936 1.00 15.43 H new ATOM 0 HG12 ILE A 6 -17.091 6.017 7.687 1.00 2.31 H new ATOM 0 HG13 ILE A 6 -15.426 5.551 7.401 1.00 2.31 H new ATOM 0 HG21 ILE A 6 -17.100 7.161 9.729 1.00 3.22 H new ATOM 0 HG22 ILE A 6 -15.976 6.727 11.039 1.00 3.22 H new ATOM 0 HG23 ILE A 6 -15.344 7.322 9.485 1.00 3.22 H new ATOM 0 HD11 ILE A 6 -16.971 3.971 6.353 1.00 51.13 H new ATOM 0 HD12 ILE A 6 -16.037 3.171 7.639 1.00 51.13 H new ATOM 0 HD13 ILE A 6 -17.727 3.644 7.930 1.00 51.13 H new ATOM 103 N ILE A 7 -13.510 6.041 11.359 1.00 50.01 N ATOM 104 CA ILE A 7 -13.073 6.462 12.684 1.00 1.52 C ATOM 105 C ILE A 7 -13.392 7.934 12.926 1.00 63.33 C ATOM 106 O ILE A 7 -13.305 8.755 12.015 1.00 42.53 O ATOM 107 CB ILE A 7 -11.563 6.237 12.878 1.00 44.14 C ATOM 108 CG1 ILE A 7 -10.833 6.344 11.536 1.00 11.24 C ATOM 109 CG2 ILE A 7 -11.306 4.881 13.518 1.00 33.25 C ATOM 110 CD1 ILE A 7 -9.397 6.803 11.666 1.00 73.35 C ATOM 0 H ILE A 7 -13.144 6.608 10.594 1.00 50.01 H new ATOM 0 HA ILE A 7 -13.617 5.851 13.404 1.00 1.52 H new ATOM 0 HB ILE A 7 -11.179 7.010 13.544 1.00 44.14 H new ATOM 0 HG12 ILE A 7 -10.852 5.372 11.042 1.00 11.24 H new ATOM 0 HG13 ILE A 7 -11.372 7.040 10.893 1.00 11.24 H new ATOM 0 HG21 ILE A 7 -10.233 4.738 13.648 1.00 33.25 H new ATOM 0 HG22 ILE A 7 -11.798 4.838 14.489 1.00 33.25 H new ATOM 0 HG23 ILE A 7 -11.702 4.095 12.875 1.00 33.25 H new ATOM 0 HD11 ILE A 7 -8.941 6.856 10.677 1.00 73.35 H new ATOM 0 HD12 ILE A 7 -9.371 7.788 12.131 1.00 73.35 H new ATOM 0 HD13 ILE A 7 -8.843 6.095 12.283 1.00 73.35 H new ATOM 122 N ASN A 8 -13.758 8.259 14.161 1.00 53.54 N ATOM 123 CA ASN A 8 -14.088 9.633 14.523 1.00 30.01 C ATOM 124 C ASN A 8 -13.782 9.896 15.994 1.00 23.03 C ATOM 125 O ASN A 8 -13.810 8.983 16.818 1.00 71.10 O ATOM 126 CB ASN A 8 -15.565 9.916 14.240 1.00 42.13 C ATOM 127 CG ASN A 8 -15.827 11.382 13.950 1.00 20.43 C ATOM 128 OD1 ASN A 8 -15.002 12.063 13.341 1.00 31.30 O ATOM 129 ND2 ASN A 8 -16.980 11.874 14.387 1.00 21.14 N ATOM 0 H ASN A 8 -13.834 7.591 14.928 1.00 53.54 H new ATOM 0 HA ASN A 8 -13.474 10.300 13.917 1.00 30.01 H new ATOM 0 HB2 ASN A 8 -15.891 9.316 13.390 1.00 42.13 H new ATOM 0 HB3 ASN A 8 -16.163 9.605 15.097 1.00 42.13 H new ATOM 0 HD21 ASN A 8 -17.212 12.854 14.222 1.00 21.14 H new ATOM 0 HD22 ASN A 8 -17.634 11.272 14.888 1.00 21.14 H new ATOM 136 N GLY A 9 -13.489 11.152 16.317 1.00 44.13 N ATOM 137 CA GLY A 9 -13.181 11.514 17.688 1.00 24.53 C ATOM 138 C GLY A 9 -13.865 12.796 18.118 1.00 72.14 C ATOM 139 O GLY A 9 -14.654 13.369 17.365 1.00 32.05 O ATOM 0 H GLY A 9 -13.459 11.926 15.653 1.00 44.13 H new ATOM 0 HA2 GLY A 9 -13.485 10.704 18.351 1.00 24.53 H new ATOM 0 HA3 GLY A 9 -12.102 11.627 17.797 1.00 24.53 H new ATOM 143 N LYS A 10 -13.565 13.248 19.331 1.00 72.13 N ATOM 144 CA LYS A 10 -14.157 14.471 19.860 1.00 72.05 C ATOM 145 C LYS A 10 -13.997 15.624 18.874 1.00 63.11 C ATOM 146 O LYS A 10 -14.961 16.321 18.555 1.00 65.33 O ATOM 147 CB LYS A 10 -13.511 14.836 21.198 1.00 32.44 C ATOM 148 CG LYS A 10 -14.276 15.895 21.973 1.00 32.32 C ATOM 149 CD LYS A 10 -13.400 16.560 23.022 1.00 62.24 C ATOM 150 CE LYS A 10 -13.311 15.721 24.288 1.00 15.44 C ATOM 151 NZ LYS A 10 -12.040 15.964 25.025 1.00 31.41 N1+ ATOM 0 H LYS A 10 -12.915 12.785 19.966 1.00 72.13 H new ATOM 0 HA LYS A 10 -15.221 14.293 20.014 1.00 72.05 H new ATOM 0 HB2 LYS A 10 -13.430 13.938 21.810 1.00 32.44 H new ATOM 0 HB3 LYS A 10 -12.497 15.192 21.017 1.00 32.44 H new ATOM 0 HG2 LYS A 10 -14.655 16.649 21.283 1.00 32.32 H new ATOM 0 HG3 LYS A 10 -15.141 15.440 22.455 1.00 32.32 H new ATOM 0 HD2 LYS A 10 -12.400 16.716 22.617 1.00 62.24 H new ATOM 0 HD3 LYS A 10 -13.803 17.543 23.264 1.00 62.24 H new ATOM 0 HE2 LYS A 10 -14.157 15.951 24.936 1.00 15.44 H new ATOM 0 HE3 LYS A 10 -13.385 14.665 24.030 1.00 15.44 H new ATOM 0 HZ1 LYS A 10 -12.017 15.374 25.881 1.00 31.41 H new ATOM 0 HZ2 LYS A 10 -11.233 15.721 24.415 1.00 31.41 H new ATOM 0 HZ3 LYS A 10 -11.981 16.967 25.294 1.00 31.41 H new ATOM 165 N THR A 11 -12.772 15.820 18.395 1.00 52.24 N ATOM 166 CA THR A 11 -12.485 16.888 17.445 1.00 53.11 C ATOM 167 C THR A 11 -11.502 16.425 16.377 1.00 63.12 C ATOM 168 O THR A 11 -10.758 17.229 15.812 1.00 32.44 O ATOM 169 CB THR A 11 -11.911 18.130 18.153 1.00 23.21 C ATOM 170 OG1 THR A 11 -12.512 18.280 19.444 1.00 41.44 O ATOM 171 CG2 THR A 11 -12.151 19.384 17.326 1.00 21.24 C ATOM 0 H THR A 11 -11.963 15.253 18.649 1.00 52.24 H new ATOM 0 HA THR A 11 -13.431 17.153 16.972 1.00 53.11 H new ATOM 0 HB THR A 11 -10.836 17.991 18.268 1.00 23.21 H new ATOM 0 HG1 THR A 11 -12.141 19.071 19.888 1.00 41.44 H new ATOM 0 HG21 THR A 11 -11.737 20.248 17.846 1.00 21.24 H new ATOM 0 HG22 THR A 11 -11.666 19.278 16.356 1.00 21.24 H new ATOM 0 HG23 THR A 11 -13.222 19.526 17.183 1.00 21.24 H new ATOM 179 N LEU A 12 -11.502 15.125 16.102 1.00 13.13 N ATOM 180 CA LEU A 12 -10.609 14.555 15.100 1.00 70.51 C ATOM 181 C LEU A 12 -11.388 13.716 14.092 1.00 2.31 C ATOM 182 O LEU A 12 -12.302 12.977 14.457 1.00 72.25 O ATOM 183 CB LEU A 12 -9.536 13.698 15.773 1.00 31.31 C ATOM 184 CG LEU A 12 -9.949 12.271 16.138 1.00 44.23 C ATOM 185 CD1 LEU A 12 -9.509 11.296 15.057 1.00 31.23 C ATOM 186 CD2 LEU A 12 -9.363 11.875 17.486 1.00 45.32 C ATOM 0 H LEU A 12 -12.111 14.446 16.559 1.00 13.13 H new ATOM 0 HA LEU A 12 -10.128 15.376 14.568 1.00 70.51 H new ATOM 0 HB2 LEU A 12 -8.672 13.647 15.111 1.00 31.31 H new ATOM 0 HB3 LEU A 12 -9.211 14.205 16.682 1.00 31.31 H new ATOM 0 HG LEU A 12 -11.036 12.235 16.212 1.00 44.23 H new ATOM 0 HD11 LEU A 12 -9.811 10.286 15.333 1.00 31.23 H new ATOM 0 HD12 LEU A 12 -9.975 11.568 14.110 1.00 31.23 H new ATOM 0 HD13 LEU A 12 -8.425 11.334 14.952 1.00 31.23 H new ATOM 0 HD21 LEU A 12 -9.667 10.857 17.730 1.00 45.32 H new ATOM 0 HD22 LEU A 12 -8.275 11.928 17.440 1.00 45.32 H new ATOM 0 HD23 LEU A 12 -9.727 12.556 18.255 1.00 45.32 H new ATOM 198 N LYS A 13 -11.018 13.834 12.821 1.00 52.41 N ATOM 199 CA LYS A 13 -11.679 13.085 11.758 1.00 33.25 C ATOM 200 C LYS A 13 -11.002 11.736 11.543 1.00 62.21 C ATOM 201 O LYS A 13 -9.952 11.458 12.122 1.00 61.54 O ATOM 202 CB LYS A 13 -11.666 13.888 10.456 1.00 15.33 C ATOM 203 CG LYS A 13 -10.270 14.189 9.940 1.00 21.25 C ATOM 204 CD LYS A 13 -9.813 15.581 10.345 1.00 30.31 C ATOM 205 CE LYS A 13 -9.029 16.256 9.231 1.00 3.24 C ATOM 206 NZ LYS A 13 -8.273 17.440 9.725 1.00 44.42 N1+ ATOM 0 H LYS A 13 -10.263 14.442 12.502 1.00 52.41 H new ATOM 0 HA LYS A 13 -12.712 12.910 12.058 1.00 33.25 H new ATOM 0 HB2 LYS A 13 -12.215 13.336 9.693 1.00 15.33 H new ATOM 0 HB3 LYS A 13 -12.196 14.827 10.613 1.00 15.33 H new ATOM 0 HG2 LYS A 13 -9.570 13.448 10.328 1.00 21.25 H new ATOM 0 HG3 LYS A 13 -10.256 14.102 8.854 1.00 21.25 H new ATOM 0 HD2 LYS A 13 -10.680 16.190 10.601 1.00 30.31 H new ATOM 0 HD3 LYS A 13 -9.194 15.516 11.240 1.00 30.31 H new ATOM 0 HE2 LYS A 13 -8.335 15.540 8.790 1.00 3.24 H new ATOM 0 HE3 LYS A 13 -9.713 16.566 8.441 1.00 3.24 H new ATOM 0 HZ1 LYS A 13 -7.751 17.873 8.936 1.00 44.42 H new ATOM 0 HZ2 LYS A 13 -8.937 18.134 10.123 1.00 44.42 H new ATOM 0 HZ3 LYS A 13 -7.602 17.141 10.461 1.00 44.42 H new ATOM 220 N GLY A 14 -11.608 10.901 10.704 1.00 52.12 N ATOM 221 CA GLY A 14 -11.049 9.592 10.425 1.00 23.22 C ATOM 222 C GLY A 14 -11.748 8.894 9.275 1.00 2.14 C ATOM 223 O GLY A 14 -12.946 9.082 9.065 1.00 65.40 O ATOM 0 H GLY A 14 -12.477 11.109 10.212 1.00 52.12 H new ATOM 0 HA2 GLY A 14 -9.989 9.695 10.192 1.00 23.22 H new ATOM 0 HA3 GLY A 14 -11.120 8.972 11.319 1.00 23.22 H new ATOM 227 N GLU A 15 -10.997 8.090 8.529 1.00 14.50 N ATOM 228 CA GLU A 15 -11.553 7.366 7.392 1.00 63.23 C ATOM 229 C GLU A 15 -10.495 6.478 6.742 1.00 22.40 C ATOM 230 O GLU A 15 -9.444 6.956 6.316 1.00 63.53 O ATOM 231 CB GLU A 15 -12.116 8.345 6.360 1.00 32.43 C ATOM 232 CG GLU A 15 -11.180 9.498 6.040 1.00 62.44 C ATOM 233 CD GLU A 15 -11.434 10.093 4.669 1.00 41.31 C ATOM 234 OE1 GLU A 15 -10.460 10.538 4.026 1.00 71.35 O ATOM 235 OE2 GLU A 15 -12.606 10.115 4.239 1.00 20.14 O1- ATOM 0 H GLU A 15 -10.004 7.924 8.691 1.00 14.50 H new ATOM 0 HA GLU A 15 -12.360 6.732 7.758 1.00 63.23 H new ATOM 0 HB2 GLU A 15 -12.338 7.803 5.441 1.00 32.43 H new ATOM 0 HB3 GLU A 15 -13.060 8.746 6.729 1.00 32.43 H new ATOM 0 HG2 GLU A 15 -11.295 10.275 6.796 1.00 62.44 H new ATOM 0 HG3 GLU A 15 -10.149 9.150 6.095 1.00 62.44 H new ATOM 242 N THR A 16 -10.782 5.182 6.671 1.00 22.52 N ATOM 243 CA THR A 16 -9.855 4.227 6.076 1.00 32.40 C ATOM 244 C THR A 16 -10.472 2.834 6.005 1.00 52.24 C ATOM 245 O THR A 16 -11.372 2.501 6.777 1.00 23.52 O ATOM 246 CB THR A 16 -8.538 4.151 6.870 1.00 13.15 C ATOM 247 OG1 THR A 16 -8.701 4.775 8.149 1.00 11.32 O ATOM 248 CG2 THR A 16 -7.408 4.828 6.110 1.00 11.44 C ATOM 0 H THR A 16 -11.648 4.770 7.018 1.00 22.52 H new ATOM 0 HA THR A 16 -9.642 4.581 5.067 1.00 32.40 H new ATOM 0 HB THR A 16 -8.283 3.100 7.008 1.00 13.15 H new ATOM 0 HG1 THR A 16 -7.860 4.721 8.649 1.00 11.32 H new ATOM 0 HG21 THR A 16 -6.488 4.762 6.691 1.00 11.44 H new ATOM 0 HG22 THR A 16 -7.267 4.332 5.149 1.00 11.44 H new ATOM 0 HG23 THR A 16 -7.658 5.876 5.944 1.00 11.44 H new ATOM 256 N THR A 17 -9.984 2.023 5.071 1.00 11.23 N ATOM 257 CA THR A 17 -10.488 0.666 4.898 1.00 14.12 C ATOM 258 C THR A 17 -9.371 -0.359 5.054 1.00 70.32 C ATOM 259 O THR A 17 -8.201 -0.002 5.199 1.00 33.44 O ATOM 260 CB THR A 17 -11.148 0.484 3.519 1.00 71.03 C ATOM 261 OG1 THR A 17 -10.145 0.422 2.500 1.00 44.12 O ATOM 262 CG2 THR A 17 -12.109 1.626 3.222 1.00 3.43 C ATOM 0 H THR A 17 -9.240 2.283 4.423 1.00 11.23 H new ATOM 0 HA THR A 17 -11.236 0.505 5.674 1.00 14.12 H new ATOM 0 HB THR A 17 -11.711 -0.449 3.532 1.00 71.03 H new ATOM 0 HG1 THR A 17 -10.573 0.304 1.626 1.00 44.12 H new ATOM 0 HG21 THR A 17 -12.562 1.475 2.242 1.00 3.43 H new ATOM 0 HG22 THR A 17 -12.889 1.652 3.983 1.00 3.43 H new ATOM 0 HG23 THR A 17 -11.565 2.570 3.228 1.00 3.43 H new ATOM 270 N THR A 18 -9.738 -1.637 5.022 1.00 13.41 N ATOM 271 CA THR A 18 -8.767 -2.715 5.161 1.00 41.41 C ATOM 272 C THR A 18 -9.409 -4.071 4.895 1.00 32.04 C ATOM 273 O THR A 18 -10.572 -4.293 5.232 1.00 23.54 O ATOM 274 CB THR A 18 -8.135 -2.725 6.566 1.00 61.12 C ATOM 275 OG1 THR A 18 -7.086 -3.698 6.623 1.00 4.23 O ATOM 276 CG2 THR A 18 -9.180 -3.034 7.626 1.00 2.15 C ATOM 0 H THR A 18 -10.701 -1.950 4.901 1.00 13.41 H new ATOM 0 HA THR A 18 -7.987 -2.534 4.422 1.00 41.41 H new ATOM 0 HB THR A 18 -7.723 -1.735 6.763 1.00 61.12 H new ATOM 0 HG1 THR A 18 -6.688 -3.698 7.518 1.00 4.23 H new ATOM 0 HG21 THR A 18 -8.711 -3.036 8.610 1.00 2.15 H new ATOM 0 HG22 THR A 18 -9.962 -2.275 7.598 1.00 2.15 H new ATOM 0 HG23 THR A 18 -9.618 -4.013 7.431 1.00 2.15 H new ATOM 284 N GLU A 19 -8.645 -4.975 4.289 1.00 1.30 N ATOM 285 CA GLU A 19 -9.142 -6.310 3.978 1.00 15.24 C ATOM 286 C GLU A 19 -9.147 -7.191 5.223 1.00 21.24 C ATOM 287 O GLU A 19 -8.269 -7.082 6.078 1.00 40.14 O ATOM 288 CB GLU A 19 -8.286 -6.955 2.886 1.00 74.51 C ATOM 289 CG GLU A 19 -8.126 -6.091 1.648 1.00 54.53 C ATOM 290 CD GLU A 19 -9.362 -6.094 0.769 1.00 32.41 C ATOM 291 OE1 GLU A 19 -9.844 -4.997 0.418 1.00 43.23 O ATOM 292 OE2 GLU A 19 -9.847 -7.194 0.433 1.00 72.43 O1- ATOM 0 H GLU A 19 -7.680 -4.807 4.004 1.00 1.30 H new ATOM 0 HA GLU A 19 -10.166 -6.215 3.617 1.00 15.24 H new ATOM 0 HB2 GLU A 19 -7.300 -7.177 3.293 1.00 74.51 H new ATOM 0 HB3 GLU A 19 -8.734 -7.906 2.599 1.00 74.51 H new ATOM 0 HG2 GLU A 19 -7.903 -5.068 1.950 1.00 54.53 H new ATOM 0 HG3 GLU A 19 -7.273 -6.446 1.070 1.00 54.53 H new ATOM 299 N ALA A 20 -10.145 -8.065 5.318 1.00 5.32 N ATOM 300 CA ALA A 20 -10.264 -8.967 6.458 1.00 41.31 C ATOM 301 C ALA A 20 -10.817 -10.321 6.030 1.00 71.33 C ATOM 302 O ALA A 20 -11.269 -10.489 4.896 1.00 30.03 O ATOM 303 CB ALA A 20 -11.148 -8.348 7.530 1.00 53.42 C ATOM 0 H ALA A 20 -10.882 -8.167 4.620 1.00 5.32 H new ATOM 0 HA ALA A 20 -9.268 -9.125 6.871 1.00 41.31 H new ATOM 0 HB1 ALA A 20 -11.228 -9.032 8.375 1.00 53.42 H new ATOM 0 HB2 ALA A 20 -10.710 -7.408 7.865 1.00 53.42 H new ATOM 0 HB3 ALA A 20 -12.140 -8.160 7.120 1.00 53.42 H new ATOM 309 N VAL A 21 -10.778 -11.287 6.942 1.00 31.14 N ATOM 310 CA VAL A 21 -11.277 -12.627 6.660 1.00 60.33 C ATOM 311 C VAL A 21 -12.488 -12.958 7.525 1.00 54.12 C ATOM 312 O VAL A 21 -13.469 -13.527 7.046 1.00 12.20 O ATOM 313 CB VAL A 21 -10.188 -13.692 6.892 1.00 14.21 C ATOM 314 CG1 VAL A 21 -10.745 -15.087 6.656 1.00 72.30 C ATOM 315 CG2 VAL A 21 -8.987 -13.429 5.996 1.00 75.05 C ATOM 0 H VAL A 21 -10.405 -11.166 7.884 1.00 31.14 H new ATOM 0 HA VAL A 21 -11.570 -12.640 5.610 1.00 60.33 H new ATOM 0 HB VAL A 21 -9.859 -13.630 7.929 1.00 14.21 H new ATOM 0 HG11 VAL A 21 -9.961 -15.825 6.825 1.00 72.30 H new ATOM 0 HG12 VAL A 21 -11.570 -15.270 7.344 1.00 72.30 H new ATOM 0 HG13 VAL A 21 -11.104 -15.167 5.630 1.00 72.30 H new ATOM 0 HG21 VAL A 21 -8.227 -14.191 6.173 1.00 75.05 H new ATOM 0 HG22 VAL A 21 -9.298 -13.462 4.952 1.00 75.05 H new ATOM 0 HG23 VAL A 21 -8.574 -12.446 6.221 1.00 75.05 H new ATOM 325 N ASP A 22 -12.413 -12.596 8.801 1.00 21.41 N ATOM 326 CA ASP A 22 -13.503 -12.853 9.734 1.00 53.34 C ATOM 327 C ASP A 22 -13.749 -11.641 10.629 1.00 72.14 C ATOM 328 O ASP A 22 -13.065 -10.625 10.515 1.00 22.13 O ATOM 329 CB ASP A 22 -13.192 -14.081 10.590 1.00 33.12 C ATOM 330 CG ASP A 22 -14.443 -14.839 10.991 1.00 22.14 C ATOM 331 OD1 ASP A 22 -14.937 -15.643 10.173 1.00 55.43 O ATOM 332 OD2 ASP A 22 -14.927 -14.629 12.123 1.00 23.42 O1- ATOM 0 H ASP A 22 -11.608 -12.124 9.213 1.00 21.41 H new ATOM 0 HA ASP A 22 -14.407 -13.044 9.155 1.00 53.34 H new ATOM 0 HB2 ASP A 22 -12.529 -14.747 10.038 1.00 33.12 H new ATOM 0 HB3 ASP A 22 -12.656 -13.769 11.487 1.00 33.12 H new ATOM 337 N ALA A 23 -14.730 -11.758 11.518 1.00 70.44 N ATOM 338 CA ALA A 23 -15.065 -10.674 12.432 1.00 33.23 C ATOM 339 C ALA A 23 -13.921 -10.400 13.402 1.00 61.22 C ATOM 340 O ALA A 23 -13.797 -9.298 13.935 1.00 2.11 O ATOM 341 CB ALA A 23 -16.339 -11.003 13.196 1.00 15.02 C ATOM 0 H ALA A 23 -15.306 -12.593 11.624 1.00 70.44 H new ATOM 0 HA ALA A 23 -15.230 -9.773 11.842 1.00 33.23 H new ATOM 0 HB1 ALA A 23 -16.578 -10.185 13.875 1.00 15.02 H new ATOM 0 HB2 ALA A 23 -17.160 -11.141 12.492 1.00 15.02 H new ATOM 0 HB3 ALA A 23 -16.194 -11.919 13.769 1.00 15.02 H new ATOM 347 N ALA A 24 -13.086 -11.411 13.625 1.00 11.33 N ATOM 348 CA ALA A 24 -11.951 -11.278 14.530 1.00 2.34 C ATOM 349 C ALA A 24 -10.734 -10.715 13.804 1.00 25.32 C ATOM 350 O ALA A 24 -9.951 -9.957 14.377 1.00 1.02 O ATOM 351 CB ALA A 24 -11.618 -12.622 15.159 1.00 14.44 C ATOM 0 H ALA A 24 -13.175 -12.330 13.191 1.00 11.33 H new ATOM 0 HA ALA A 24 -12.226 -10.578 15.319 1.00 2.34 H new ATOM 0 HB1 ALA A 24 -10.769 -12.508 15.832 1.00 14.44 H new ATOM 0 HB2 ALA A 24 -12.479 -12.985 15.720 1.00 14.44 H new ATOM 0 HB3 ALA A 24 -11.367 -13.338 14.376 1.00 14.44 H new ATOM 357 N THR A 25 -10.579 -11.091 12.538 1.00 32.31 N ATOM 358 CA THR A 25 -9.456 -10.626 11.735 1.00 43.24 C ATOM 359 C THR A 25 -9.325 -9.109 11.799 1.00 13.41 C ATOM 360 O THR A 25 -8.217 -8.573 11.843 1.00 73.23 O ATOM 361 CB THR A 25 -9.603 -11.055 10.262 1.00 31.24 C ATOM 362 OG1 THR A 25 -9.635 -12.483 10.170 1.00 53.14 O ATOM 363 CG2 THR A 25 -8.456 -10.512 9.424 1.00 62.42 C ATOM 0 H THR A 25 -11.218 -11.717 12.047 1.00 32.31 H new ATOM 0 HA THR A 25 -8.559 -11.083 12.152 1.00 43.24 H new ATOM 0 HB THR A 25 -10.537 -10.646 9.878 1.00 31.24 H new ATOM 0 HG1 THR A 25 -8.808 -12.802 9.751 1.00 53.14 H new ATOM 0 HG21 THR A 25 -8.581 -10.828 8.388 1.00 62.42 H new ATOM 0 HG22 THR A 25 -8.453 -9.423 9.474 1.00 62.42 H new ATOM 0 HG23 THR A 25 -7.511 -10.896 9.809 1.00 62.42 H new ATOM 371 N ALA A 26 -10.462 -8.420 11.807 1.00 63.14 N ATOM 372 CA ALA A 26 -10.473 -6.965 11.868 1.00 13.33 C ATOM 373 C ALA A 26 -10.284 -6.475 13.301 1.00 72.14 C ATOM 374 O ALA A 26 -9.772 -5.380 13.528 1.00 44.40 O ATOM 375 CB ALA A 26 -11.772 -6.422 11.291 1.00 71.03 C ATOM 0 H ALA A 26 -11.387 -8.848 11.772 1.00 63.14 H new ATOM 0 HA ALA A 26 -9.640 -6.595 11.271 1.00 13.33 H new ATOM 0 HB1 ALA A 26 -11.766 -5.333 11.343 1.00 71.03 H new ATOM 0 HB2 ALA A 26 -11.867 -6.735 10.251 1.00 71.03 H new ATOM 0 HB3 ALA A 26 -12.614 -6.808 11.865 1.00 71.03 H new ATOM 381 N GLU A 27 -10.701 -7.293 14.261 1.00 12.13 N ATOM 382 CA GLU A 27 -10.578 -6.941 15.671 1.00 20.51 C ATOM 383 C GLU A 27 -9.137 -7.097 16.147 1.00 41.13 C ATOM 384 O GLU A 27 -8.670 -6.349 17.005 1.00 13.20 O ATOM 385 CB GLU A 27 -11.505 -7.814 16.521 1.00 71.14 C ATOM 386 CG GLU A 27 -11.189 -7.770 18.006 1.00 52.10 C ATOM 387 CD GLU A 27 -10.148 -8.796 18.411 1.00 61.20 C ATOM 388 OE1 GLU A 27 -10.444 -10.006 18.325 1.00 65.13 O ATOM 389 OE2 GLU A 27 -9.039 -8.388 18.815 1.00 64.23 O1- ATOM 0 H GLU A 27 -11.127 -8.204 14.089 1.00 12.13 H new ATOM 0 HA GLU A 27 -10.869 -5.897 15.785 1.00 20.51 H new ATOM 0 HB2 GLU A 27 -12.535 -7.492 16.368 1.00 71.14 H new ATOM 0 HB3 GLU A 27 -11.438 -8.845 16.174 1.00 71.14 H new ATOM 0 HG2 GLU A 27 -10.833 -6.774 18.269 1.00 52.10 H new ATOM 0 HG3 GLU A 27 -12.103 -7.942 18.574 1.00 52.10 H new ATOM 396 N LYS A 28 -8.436 -8.076 15.583 1.00 13.41 N ATOM 397 CA LYS A 28 -7.048 -8.331 15.947 1.00 75.42 C ATOM 398 C LYS A 28 -6.105 -7.412 15.177 1.00 11.53 C ATOM 399 O LYS A 28 -5.002 -7.113 15.635 1.00 51.34 O ATOM 400 CB LYS A 28 -6.689 -9.793 15.673 1.00 40.34 C ATOM 401 CG LYS A 28 -6.829 -10.190 14.214 1.00 71.24 C ATOM 402 CD LYS A 28 -5.556 -9.907 13.434 1.00 62.53 C ATOM 403 CE LYS A 28 -5.207 -11.056 12.500 1.00 52.04 C ATOM 404 NZ LYS A 28 -4.584 -12.195 13.230 1.00 2.51 N1+ ATOM 0 H LYS A 28 -8.808 -8.706 14.872 1.00 13.41 H new ATOM 0 HA LYS A 28 -6.934 -8.128 17.012 1.00 75.42 H new ATOM 0 HB2 LYS A 28 -5.663 -9.972 15.993 1.00 40.34 H new ATOM 0 HB3 LYS A 28 -7.329 -10.435 16.279 1.00 40.34 H new ATOM 0 HG2 LYS A 28 -7.070 -11.251 14.146 1.00 71.24 H new ATOM 0 HG3 LYS A 28 -7.660 -9.645 13.766 1.00 71.24 H new ATOM 0 HD2 LYS A 28 -5.678 -8.991 12.856 1.00 62.53 H new ATOM 0 HD3 LYS A 28 -4.733 -9.738 14.128 1.00 62.53 H new ATOM 0 HE2 LYS A 28 -6.109 -11.399 11.994 1.00 52.04 H new ATOM 0 HE3 LYS A 28 -4.523 -10.702 11.728 1.00 52.04 H new ATOM 0 HZ1 LYS A 28 -4.361 -12.957 12.559 1.00 2.51 H new ATOM 0 HZ2 LYS A 28 -3.709 -11.874 13.692 1.00 2.51 H new ATOM 0 HZ3 LYS A 28 -5.246 -12.550 13.949 1.00 2.51 H new ATOM 418 N VAL A 29 -6.547 -6.965 14.006 1.00 20.31 N ATOM 419 CA VAL A 29 -5.744 -6.077 13.173 1.00 31.12 C ATOM 420 C VAL A 29 -5.912 -4.623 13.599 1.00 21.11 C ATOM 421 O VAL A 29 -5.036 -3.791 13.367 1.00 45.34 O ATOM 422 CB VAL A 29 -6.118 -6.211 11.685 1.00 31.52 C ATOM 423 CG1 VAL A 29 -7.360 -5.391 11.371 1.00 21.12 C ATOM 424 CG2 VAL A 29 -4.953 -5.790 10.803 1.00 22.55 C ATOM 0 H VAL A 29 -7.457 -7.203 13.612 1.00 20.31 H new ATOM 0 HA VAL A 29 -4.704 -6.374 13.306 1.00 31.12 H new ATOM 0 HB VAL A 29 -6.341 -7.257 11.477 1.00 31.52 H new ATOM 0 HG11 VAL A 29 -7.609 -5.498 10.315 1.00 21.12 H new ATOM 0 HG12 VAL A 29 -8.193 -5.745 11.978 1.00 21.12 H new ATOM 0 HG13 VAL A 29 -7.169 -4.341 11.594 1.00 21.12 H new ATOM 0 HG21 VAL A 29 -5.235 -5.891 9.755 1.00 22.55 H new ATOM 0 HG22 VAL A 29 -4.696 -4.751 11.011 1.00 22.55 H new ATOM 0 HG23 VAL A 29 -4.092 -6.425 11.010 1.00 22.55 H new ATOM 434 N PHE A 30 -7.045 -4.324 14.226 1.00 40.52 N ATOM 435 CA PHE A 30 -7.329 -2.969 14.685 1.00 51.54 C ATOM 436 C PHE A 30 -6.818 -2.757 16.107 1.00 75.41 C ATOM 437 O PHE A 30 -6.572 -1.628 16.529 1.00 44.42 O ATOM 438 CB PHE A 30 -8.833 -2.692 14.625 1.00 13.42 C ATOM 439 CG PHE A 30 -9.301 -2.210 13.282 1.00 71.25 C ATOM 440 CD1 PHE A 30 -8.604 -1.224 12.603 1.00 40.22 C ATOM 441 CD2 PHE A 30 -10.439 -2.744 12.698 1.00 12.40 C ATOM 442 CE1 PHE A 30 -9.031 -0.779 11.366 1.00 13.41 C ATOM 443 CE2 PHE A 30 -10.872 -2.302 11.461 1.00 65.12 C ATOM 444 CZ PHE A 30 -10.167 -1.319 10.795 1.00 53.43 C ATOM 0 H PHE A 30 -7.781 -5.001 14.428 1.00 40.52 H new ATOM 0 HA PHE A 30 -6.811 -2.273 14.025 1.00 51.54 H new ATOM 0 HB2 PHE A 30 -9.373 -3.603 14.883 1.00 13.42 H new ATOM 0 HB3 PHE A 30 -9.087 -1.946 15.378 1.00 13.42 H new ATOM 0 HD1 PHE A 30 -7.716 -0.798 13.046 1.00 40.22 H new ATOM 0 HD2 PHE A 30 -10.994 -3.514 13.214 1.00 12.40 H new ATOM 0 HE1 PHE A 30 -8.477 -0.011 10.847 1.00 13.41 H new ATOM 0 HE2 PHE A 30 -11.761 -2.725 11.016 1.00 65.12 H new ATOM 0 HZ PHE A 30 -10.503 -0.973 9.829 1.00 53.43 H new ATOM 454 N LYS A 31 -6.662 -3.853 16.842 1.00 50.12 N ATOM 455 CA LYS A 31 -6.180 -3.791 18.216 1.00 43.21 C ATOM 456 C LYS A 31 -4.891 -2.980 18.304 1.00 22.14 C ATOM 457 O LYS A 31 -4.630 -2.322 19.311 1.00 12.10 O ATOM 458 CB LYS A 31 -5.945 -5.202 18.761 1.00 74.23 C ATOM 459 CG LYS A 31 -4.685 -5.859 18.224 1.00 72.11 C ATOM 460 CD LYS A 31 -3.497 -5.618 19.139 1.00 23.52 C ATOM 461 CE LYS A 31 -3.359 -6.722 20.176 1.00 2.31 C ATOM 462 NZ LYS A 31 -2.949 -8.014 19.560 1.00 3.21 N1+ ATOM 0 H LYS A 31 -6.863 -4.796 16.508 1.00 50.12 H new ATOM 0 HA LYS A 31 -6.942 -3.297 18.819 1.00 43.21 H new ATOM 0 HB2 LYS A 31 -5.886 -5.157 19.849 1.00 74.23 H new ATOM 0 HB3 LYS A 31 -6.804 -5.826 18.513 1.00 74.23 H new ATOM 0 HG2 LYS A 31 -4.850 -6.931 18.116 1.00 72.11 H new ATOM 0 HG3 LYS A 31 -4.465 -5.468 17.230 1.00 72.11 H new ATOM 0 HD2 LYS A 31 -2.585 -5.559 18.545 1.00 23.52 H new ATOM 0 HD3 LYS A 31 -3.612 -4.658 19.642 1.00 23.52 H new ATOM 0 HE2 LYS A 31 -2.624 -6.427 20.925 1.00 2.31 H new ATOM 0 HE3 LYS A 31 -4.308 -6.853 20.696 1.00 2.31 H new ATOM 0 HZ1 LYS A 31 -2.497 -8.614 20.279 1.00 3.21 H new ATOM 0 HZ2 LYS A 31 -3.787 -8.500 19.182 1.00 3.21 H new ATOM 0 HZ3 LYS A 31 -2.276 -7.832 18.788 1.00 3.21 H new ATOM 476 N GLN A 32 -4.090 -3.032 17.245 1.00 74.44 N ATOM 477 CA GLN A 32 -2.829 -2.301 17.204 1.00 71.41 C ATOM 478 C GLN A 32 -3.039 -0.882 16.683 1.00 34.53 C ATOM 479 O GLN A 32 -2.284 0.031 17.020 1.00 74.42 O ATOM 480 CB GLN A 32 -1.818 -3.035 16.323 1.00 63.33 C ATOM 481 CG GLN A 32 -0.906 -3.974 17.097 1.00 50.55 C ATOM 482 CD GLN A 32 0.479 -4.075 16.486 1.00 32.25 C ATOM 483 OE1 GLN A 32 0.703 -3.652 15.353 1.00 41.13 O ATOM 484 NE2 GLN A 32 1.417 -4.640 17.239 1.00 41.40 N ATOM 0 H GLN A 32 -4.292 -3.573 16.404 1.00 74.44 H new ATOM 0 HA GLN A 32 -2.439 -2.242 18.220 1.00 71.41 H new ATOM 0 HB2 GLN A 32 -2.355 -3.606 15.566 1.00 63.33 H new ATOM 0 HB3 GLN A 32 -1.208 -2.302 15.796 1.00 63.33 H new ATOM 0 HG2 GLN A 32 -0.821 -3.626 18.126 1.00 50.55 H new ATOM 0 HG3 GLN A 32 -1.357 -4.966 17.132 1.00 50.55 H new ATOM 0 HE21 GLN A 32 1.186 -4.977 18.174 1.00 41.40 H new ATOM 0 HE22 GLN A 32 2.368 -4.737 16.882 1.00 41.40 H new ATOM 493 N TYR A 33 -4.068 -0.705 15.863 1.00 74.02 N ATOM 494 CA TYR A 33 -4.375 0.602 15.294 1.00 35.31 C ATOM 495 C TYR A 33 -4.973 1.528 16.348 1.00 72.35 C ATOM 496 O TYR A 33 -4.567 2.682 16.479 1.00 4.44 O ATOM 497 CB TYR A 33 -5.344 0.455 14.119 1.00 61.32 C ATOM 498 CG TYR A 33 -4.660 0.170 12.802 1.00 42.35 C ATOM 499 CD1 TYR A 33 -5.033 -0.919 12.023 1.00 32.34 C ATOM 500 CD2 TYR A 33 -3.638 0.989 12.335 1.00 31.34 C ATOM 501 CE1 TYR A 33 -4.410 -1.183 10.818 1.00 21.04 C ATOM 502 CE2 TYR A 33 -3.011 0.733 11.131 1.00 31.12 C ATOM 503 CZ TYR A 33 -3.400 -0.354 10.377 1.00 64.22 C ATOM 504 OH TYR A 33 -2.775 -0.614 9.178 1.00 14.15 O ATOM 0 H TYR A 33 -4.704 -1.450 15.577 1.00 74.02 H new ATOM 0 HA TYR A 33 -3.444 1.042 14.936 1.00 35.31 H new ATOM 0 HB2 TYR A 33 -6.045 -0.351 14.336 1.00 61.32 H new ATOM 0 HB3 TYR A 33 -5.929 1.370 14.025 1.00 61.32 H new ATOM 0 HD1 TYR A 33 -5.824 -1.570 12.365 1.00 32.34 H new ATOM 0 HD2 TYR A 33 -3.329 1.840 12.924 1.00 31.34 H new ATOM 0 HE1 TYR A 33 -4.712 -2.034 10.225 1.00 21.04 H new ATOM 0 HE2 TYR A 33 -2.220 1.381 10.782 1.00 31.12 H new ATOM 0 HH TYR A 33 -2.088 0.065 9.013 1.00 14.15 H new ATOM 514 N PHE A 34 -5.942 1.012 17.098 1.00 54.12 N ATOM 515 CA PHE A 34 -6.598 1.792 18.141 1.00 70.20 C ATOM 516 C PHE A 34 -5.572 2.381 19.106 1.00 12.23 C ATOM 517 O PHE A 34 -5.757 3.479 19.629 1.00 4.21 O ATOM 518 CB PHE A 34 -7.594 0.920 18.909 1.00 75.32 C ATOM 519 CG PHE A 34 -8.946 0.841 18.259 1.00 40.04 C ATOM 520 CD1 PHE A 34 -9.084 0.335 16.977 1.00 71.45 C ATOM 521 CD2 PHE A 34 -10.079 1.274 18.929 1.00 24.52 C ATOM 522 CE1 PHE A 34 -10.327 0.260 16.375 1.00 2.34 C ATOM 523 CE2 PHE A 34 -11.323 1.202 18.334 1.00 73.32 C ATOM 524 CZ PHE A 34 -11.447 0.696 17.055 1.00 32.30 C ATOM 0 H PHE A 34 -6.290 0.058 17.003 1.00 54.12 H new ATOM 0 HA PHE A 34 -7.135 2.612 17.664 1.00 70.20 H new ATOM 0 HB2 PHE A 34 -7.186 -0.086 19.004 1.00 75.32 H new ATOM 0 HB3 PHE A 34 -7.707 1.315 19.919 1.00 75.32 H new ATOM 0 HD1 PHE A 34 -8.210 -0.005 16.441 1.00 71.45 H new ATOM 0 HD2 PHE A 34 -9.988 1.673 19.929 1.00 24.52 H new ATOM 0 HE1 PHE A 34 -10.421 -0.139 15.376 1.00 2.34 H new ATOM 0 HE2 PHE A 34 -12.198 1.541 18.868 1.00 73.32 H new ATOM 0 HZ PHE A 34 -12.419 0.641 16.587 1.00 32.30 H new ATOM 534 N ASN A 35 -4.492 1.642 19.336 1.00 74.45 N ATOM 535 CA ASN A 35 -3.437 2.090 20.238 1.00 21.43 C ATOM 536 C ASN A 35 -2.853 3.420 19.774 1.00 11.32 C ATOM 537 O ASN A 35 -2.300 4.178 20.570 1.00 50.20 O ATOM 538 CB ASN A 35 -2.331 1.037 20.325 1.00 33.32 C ATOM 539 CG ASN A 35 -1.388 1.282 21.487 1.00 52.43 C ATOM 540 OD1 ASN A 35 -1.781 1.187 22.650 1.00 61.33 O ATOM 541 ND2 ASN A 35 -0.138 1.602 21.177 1.00 62.23 N ATOM 0 H ASN A 35 -4.324 0.730 18.910 1.00 74.45 H new ATOM 0 HA ASN A 35 -3.874 2.231 21.227 1.00 21.43 H new ATOM 0 HB2 ASN A 35 -2.781 0.050 20.428 1.00 33.32 H new ATOM 0 HB3 ASN A 35 -1.763 1.033 19.395 1.00 33.32 H new ATOM 0 HD21 ASN A 35 0.541 1.781 21.917 1.00 62.23 H new ATOM 0 HD22 ASN A 35 0.144 1.669 20.199 1.00 62.23 H new ATOM 548 N ASP A 36 -2.980 3.697 18.481 1.00 62.32 N ATOM 549 CA ASP A 36 -2.467 4.937 17.910 1.00 21.14 C ATOM 550 C ASP A 36 -2.970 6.145 18.693 1.00 22.02 C ATOM 551 O ASP A 36 -2.198 7.036 19.041 1.00 2.42 O ATOM 552 CB ASP A 36 -2.879 5.057 16.443 1.00 61.34 C ATOM 553 CG ASP A 36 -2.078 6.107 15.699 1.00 0.33 C ATOM 554 OD1 ASP A 36 -0.843 5.951 15.599 1.00 64.02 O ATOM 555 OD2 ASP A 36 -2.686 7.086 15.218 1.00 65.12 O1- ATOM 0 H ASP A 36 -3.434 3.079 17.808 1.00 62.32 H new ATOM 0 HA ASP A 36 -1.379 4.914 17.973 1.00 21.14 H new ATOM 0 HB2 ASP A 36 -2.751 4.092 15.953 1.00 61.34 H new ATOM 0 HB3 ASP A 36 -3.939 5.305 16.386 1.00 61.34 H new ATOM 560 N ASN A 37 -4.271 6.166 18.966 1.00 4.40 N ATOM 561 CA ASN A 37 -4.878 7.266 19.707 1.00 42.21 C ATOM 562 C ASN A 37 -4.614 7.126 21.203 1.00 43.41 C ATOM 563 O ASN A 37 -4.692 8.098 21.952 1.00 10.41 O ATOM 564 CB ASN A 37 -6.384 7.315 19.446 1.00 32.10 C ATOM 565 CG ASN A 37 -7.127 8.125 20.491 1.00 30.40 C ATOM 566 OD1 ASN A 37 -7.096 9.355 20.475 1.00 14.11 O ATOM 567 ND2 ASN A 37 -7.798 7.436 21.406 1.00 74.31 N ATOM 0 H ASN A 37 -4.924 5.435 18.686 1.00 4.40 H new ATOM 0 HA ASN A 37 -4.426 8.196 19.362 1.00 42.21 H new ATOM 0 HB2 ASN A 37 -6.565 7.745 18.461 1.00 32.10 H new ATOM 0 HB3 ASN A 37 -6.780 6.300 19.428 1.00 32.10 H new ATOM 0 HD21 ASN A 37 -8.316 7.926 22.135 1.00 74.31 H new ATOM 0 HD22 ASN A 37 -7.795 6.416 21.380 1.00 74.31 H new ATOM 574 N GLY A 38 -4.301 5.906 21.631 1.00 50.50 N ATOM 575 CA GLY A 38 -4.030 5.660 23.036 1.00 45.35 C ATOM 576 C GLY A 38 -5.240 5.127 23.775 1.00 30.52 C ATOM 577 O GLY A 38 -5.144 4.740 24.941 1.00 75.43 O ATOM 0 H GLY A 38 -4.230 5.085 21.030 1.00 50.50 H new ATOM 0 HA2 GLY A 38 -3.210 4.947 23.125 1.00 45.35 H new ATOM 0 HA3 GLY A 38 -3.700 6.586 23.507 1.00 45.35 H new ATOM 581 N LEU A 39 -6.383 5.105 23.098 1.00 25.11 N ATOM 582 CA LEU A 39 -7.619 4.615 23.698 1.00 40.11 C ATOM 583 C LEU A 39 -8.212 3.478 22.873 1.00 75.11 C ATOM 584 O LEU A 39 -8.193 3.516 21.642 1.00 62.22 O ATOM 585 CB LEU A 39 -8.633 5.752 23.824 1.00 53.20 C ATOM 586 CG LEU A 39 -9.642 5.629 24.966 1.00 5.44 C ATOM 587 CD1 LEU A 39 -8.953 5.818 26.309 1.00 62.31 C ATOM 588 CD2 LEU A 39 -10.767 6.640 24.796 1.00 34.32 C ATOM 0 H LEU A 39 -6.479 5.421 22.133 1.00 25.11 H new ATOM 0 HA LEU A 39 -7.385 4.233 24.692 1.00 40.11 H new ATOM 0 HB2 LEU A 39 -8.087 6.687 23.948 1.00 53.20 H new ATOM 0 HB3 LEU A 39 -9.183 5.826 22.886 1.00 53.20 H new ATOM 0 HG LEU A 39 -10.073 4.628 24.938 1.00 5.44 H new ATOM 0 HD11 LEU A 39 -9.686 5.727 27.110 1.00 62.31 H new ATOM 0 HD12 LEU A 39 -8.183 5.056 26.433 1.00 62.31 H new ATOM 0 HD13 LEU A 39 -8.495 6.806 26.347 1.00 62.31 H new ATOM 0 HD21 LEU A 39 -11.475 6.538 25.618 1.00 34.32 H new ATOM 0 HD22 LEU A 39 -10.353 7.648 24.797 1.00 34.32 H new ATOM 0 HD23 LEU A 39 -11.279 6.459 23.851 1.00 34.32 H new ATOM 600 N ASP A 40 -8.741 2.470 23.558 1.00 43.32 N ATOM 601 CA ASP A 40 -9.344 1.323 22.888 1.00 44.34 C ATOM 602 C ASP A 40 -10.845 1.270 23.146 1.00 52.01 C ATOM 603 O ASP A 40 -11.315 0.498 23.981 1.00 74.15 O ATOM 604 CB ASP A 40 -8.686 0.026 23.361 1.00 71.15 C ATOM 605 CG ASP A 40 -7.460 -0.334 22.544 1.00 11.14 C ATOM 606 OD1 ASP A 40 -7.187 -1.542 22.386 1.00 71.55 O ATOM 607 OD2 ASP A 40 -6.776 0.592 22.062 1.00 2.32 O1- ATOM 0 H ASP A 40 -8.765 2.424 24.577 1.00 43.32 H new ATOM 0 HA ASP A 40 -9.182 1.433 21.816 1.00 44.34 H new ATOM 0 HB2 ASP A 40 -8.404 0.127 24.409 1.00 71.15 H new ATOM 0 HB3 ASP A 40 -9.409 -0.787 23.302 1.00 71.15 H new ATOM 612 N GLY A 41 -11.595 2.099 22.424 1.00 70.31 N ATOM 613 CA GLY A 41 -13.036 2.132 22.591 1.00 3.21 C ATOM 614 C GLY A 41 -13.701 0.845 22.144 1.00 41.40 C ATOM 615 O GLY A 41 -13.501 -0.207 22.750 1.00 24.11 O ATOM 0 H GLY A 41 -11.230 2.748 21.727 1.00 70.31 H new ATOM 0 HA2 GLY A 41 -13.273 2.315 23.639 1.00 3.21 H new ATOM 0 HA3 GLY A 41 -13.446 2.966 22.021 1.00 3.21 H new ATOM 619 N GLU A 42 -14.496 0.930 21.082 1.00 65.25 N ATOM 620 CA GLU A 42 -15.194 -0.237 20.556 1.00 61.41 C ATOM 621 C GLU A 42 -15.466 -0.082 19.063 1.00 72.24 C ATOM 622 O GLU A 42 -15.549 1.032 18.549 1.00 50.54 O ATOM 623 CB GLU A 42 -16.510 -0.453 21.307 1.00 41.45 C ATOM 624 CG GLU A 42 -17.591 0.548 20.935 1.00 12.05 C ATOM 625 CD GLU A 42 -18.535 0.840 22.087 1.00 53.55 C ATOM 626 OE1 GLU A 42 -19.264 1.852 22.014 1.00 75.21 O ATOM 627 OE2 GLU A 42 -18.545 0.057 23.060 1.00 40.42 O1- ATOM 0 H GLU A 42 -14.673 1.794 20.570 1.00 65.25 H new ATOM 0 HA GLU A 42 -14.554 -1.107 20.702 1.00 61.41 H new ATOM 0 HB2 GLU A 42 -16.874 -1.460 21.105 1.00 41.45 H new ATOM 0 HB3 GLU A 42 -16.322 -0.391 22.379 1.00 41.45 H new ATOM 0 HG2 GLU A 42 -17.124 1.477 20.608 1.00 12.05 H new ATOM 0 HG3 GLU A 42 -18.162 0.164 20.090 1.00 12.05 H new ATOM 634 N TRP A 43 -15.603 -1.209 18.372 1.00 2.13 N ATOM 635 CA TRP A 43 -15.865 -1.199 16.938 1.00 32.13 C ATOM 636 C TRP A 43 -17.066 -2.075 16.598 1.00 65.54 C ATOM 637 O TRP A 43 -17.284 -3.114 17.220 1.00 34.44 O ATOM 638 CB TRP A 43 -14.633 -1.680 16.170 1.00 2.11 C ATOM 639 CG TRP A 43 -14.432 -3.163 16.237 1.00 72.11 C ATOM 640 CD1 TRP A 43 -13.988 -3.883 17.309 1.00 11.22 C ATOM 641 CD2 TRP A 43 -14.668 -4.108 15.187 1.00 31.04 C ATOM 642 NE1 TRP A 43 -13.932 -5.218 16.990 1.00 34.11 N ATOM 643 CE2 TRP A 43 -14.346 -5.382 15.694 1.00 63.20 C ATOM 644 CE3 TRP A 43 -15.121 -4.003 13.870 1.00 0.43 C ATOM 645 CZ2 TRP A 43 -14.462 -6.539 14.927 1.00 22.25 C ATOM 646 CZ3 TRP A 43 -15.235 -5.151 13.111 1.00 32.11 C ATOM 647 CH2 TRP A 43 -14.908 -6.406 13.641 1.00 52.11 C ATOM 0 H TRP A 43 -15.537 -2.141 18.782 1.00 2.13 H new ATOM 0 HA TRP A 43 -16.091 -0.175 16.642 1.00 32.13 H new ATOM 0 HB2 TRP A 43 -14.725 -1.380 15.126 1.00 2.11 H new ATOM 0 HB3 TRP A 43 -13.749 -1.183 16.568 1.00 2.11 H new ATOM 0 HD1 TRP A 43 -13.720 -3.464 18.268 1.00 11.22 H new ATOM 0 HE1 TRP A 43 -13.631 -5.965 17.616 1.00 34.11 H new ATOM 0 HE3 TRP A 43 -15.378 -3.041 13.452 1.00 0.43 H new ATOM 0 HZ2 TRP A 43 -14.209 -7.507 15.334 1.00 22.25 H new ATOM 0 HZ3 TRP A 43 -15.582 -5.080 12.091 1.00 32.11 H new ATOM 0 HH2 TRP A 43 -15.010 -7.285 13.022 1.00 52.11 H new ATOM 658 N THR A 44 -17.840 -1.651 15.604 1.00 35.22 N ATOM 659 CA THR A 44 -19.019 -2.397 15.182 1.00 12.12 C ATOM 660 C THR A 44 -18.730 -3.221 13.933 1.00 1.10 C ATOM 661 O THR A 44 -17.875 -2.859 13.123 1.00 62.10 O ATOM 662 CB THR A 44 -20.207 -1.458 14.900 1.00 1.54 C ATOM 663 OG1 THR A 44 -19.925 -0.639 13.760 1.00 5.13 O ATOM 664 CG2 THR A 44 -20.498 -0.576 16.105 1.00 1.40 C ATOM 0 H THR A 44 -17.671 -0.795 15.076 1.00 35.22 H new ATOM 0 HA THR A 44 -19.280 -3.065 16.003 1.00 12.12 H new ATOM 0 HB THR A 44 -21.085 -2.071 14.698 1.00 1.54 H new ATOM 0 HG1 THR A 44 -20.193 0.285 13.947 1.00 5.13 H new ATOM 0 HG21 THR A 44 -21.341 0.078 15.882 1.00 1.40 H new ATOM 0 HG22 THR A 44 -20.742 -1.202 16.964 1.00 1.40 H new ATOM 0 HG23 THR A 44 -19.620 0.028 16.334 1.00 1.40 H new ATOM 672 N TYR A 45 -19.447 -4.328 13.782 1.00 71.21 N ATOM 673 CA TYR A 45 -19.265 -5.205 12.631 1.00 50.22 C ATOM 674 C TYR A 45 -20.551 -5.309 11.816 1.00 11.11 C ATOM 675 O TYR A 45 -21.457 -6.068 12.159 1.00 32.41 O ATOM 676 CB TYR A 45 -18.825 -6.597 13.088 1.00 42.23 C ATOM 677 CG TYR A 45 -19.534 -7.078 14.333 1.00 1.03 C ATOM 678 CD1 TYR A 45 -20.662 -7.885 14.246 1.00 2.14 C ATOM 679 CD2 TYR A 45 -19.076 -6.726 15.597 1.00 73.12 C ATOM 680 CE1 TYR A 45 -21.314 -8.326 15.381 1.00 22.15 C ATOM 681 CE2 TYR A 45 -19.721 -7.164 16.738 1.00 63.35 C ATOM 682 CZ TYR A 45 -20.839 -7.964 16.624 1.00 2.03 C ATOM 683 OH TYR A 45 -21.484 -8.401 17.759 1.00 74.15 O ATOM 0 H TYR A 45 -20.160 -4.640 14.442 1.00 71.21 H new ATOM 0 HA TYR A 45 -18.489 -4.775 11.998 1.00 50.22 H new ATOM 0 HB2 TYR A 45 -19.003 -7.308 12.281 1.00 42.23 H new ATOM 0 HB3 TYR A 45 -17.751 -6.587 13.273 1.00 42.23 H new ATOM 0 HD1 TYR A 45 -21.035 -8.172 13.274 1.00 2.14 H new ATOM 0 HD2 TYR A 45 -18.201 -6.099 15.689 1.00 73.12 H new ATOM 0 HE1 TYR A 45 -22.191 -8.951 15.295 1.00 22.15 H new ATOM 0 HE2 TYR A 45 -19.352 -6.882 17.713 1.00 63.35 H new ATOM 0 HH TYR A 45 -21.021 -8.057 18.551 1.00 74.15 H new ATOM 693 N ASP A 46 -20.623 -4.539 10.736 1.00 55.01 N ATOM 694 CA ASP A 46 -21.797 -4.544 9.870 1.00 30.22 C ATOM 695 C ASP A 46 -21.458 -5.119 8.499 1.00 24.40 C ATOM 696 O ASP A 46 -21.070 -4.389 7.587 1.00 75.35 O ATOM 697 CB ASP A 46 -22.352 -3.127 9.719 1.00 4.11 C ATOM 698 CG ASP A 46 -22.500 -2.418 11.051 1.00 63.30 C ATOM 699 OD1 ASP A 46 -21.469 -2.001 11.620 1.00 43.02 O ATOM 700 OD2 ASP A 46 -23.647 -2.279 11.524 1.00 32.51 O1- ATOM 0 H ASP A 46 -19.883 -3.903 10.439 1.00 55.01 H new ATOM 0 HA ASP A 46 -22.556 -5.176 10.332 1.00 30.22 H new ATOM 0 HB2 ASP A 46 -21.691 -2.548 9.074 1.00 4.11 H new ATOM 0 HB3 ASP A 46 -23.322 -3.171 9.224 1.00 4.11 H new ATOM 705 N ASP A 47 -21.605 -6.432 8.362 1.00 64.35 N ATOM 706 CA ASP A 47 -21.315 -7.107 7.102 1.00 64.05 C ATOM 707 C ASP A 47 -22.347 -6.742 6.040 1.00 73.54 C ATOM 708 O ASP A 47 -22.070 -6.809 4.842 1.00 11.45 O ATOM 709 CB ASP A 47 -21.287 -8.622 7.304 1.00 74.42 C ATOM 710 CG ASP A 47 -20.123 -9.281 6.590 1.00 32.32 C ATOM 711 OD1 ASP A 47 -19.834 -8.888 5.440 1.00 63.11 O ATOM 712 OD2 ASP A 47 -19.502 -10.190 7.181 1.00 50.20 O1- ATOM 0 H ASP A 47 -21.923 -7.050 9.108 1.00 64.35 H new ATOM 0 HA ASP A 47 -20.335 -6.776 6.759 1.00 64.05 H new ATOM 0 HB2 ASP A 47 -21.227 -8.842 8.370 1.00 74.42 H new ATOM 0 HB3 ASP A 47 -22.221 -9.051 6.942 1.00 74.42 H new ATOM 717 N ALA A 48 -23.538 -6.358 6.486 1.00 23.23 N ATOM 718 CA ALA A 48 -24.612 -5.982 5.575 1.00 0.22 C ATOM 719 C ALA A 48 -24.140 -4.930 4.577 1.00 50.12 C ATOM 720 O ALA A 48 -24.584 -4.905 3.428 1.00 14.31 O ATOM 721 CB ALA A 48 -25.813 -5.470 6.356 1.00 22.11 C ATOM 0 H ALA A 48 -23.784 -6.299 7.474 1.00 23.23 H new ATOM 0 HA ALA A 48 -24.909 -6.870 5.016 1.00 0.22 H new ATOM 0 HB1 ALA A 48 -26.607 -5.193 5.662 1.00 22.11 H new ATOM 0 HB2 ALA A 48 -26.172 -6.252 7.025 1.00 22.11 H new ATOM 0 HB3 ALA A 48 -25.522 -4.598 6.941 1.00 22.11 H new ATOM 727 N THR A 49 -23.238 -4.060 5.022 1.00 50.11 N ATOM 728 CA THR A 49 -22.708 -3.005 4.169 1.00 53.35 C ATOM 729 C THR A 49 -21.185 -3.040 4.130 1.00 32.51 C ATOM 730 O THR A 49 -20.553 -2.277 3.399 1.00 1.35 O ATOM 731 CB THR A 49 -23.166 -1.613 4.647 1.00 71.34 C ATOM 732 OG1 THR A 49 -22.457 -0.593 3.934 1.00 40.24 O ATOM 733 CG2 THR A 49 -22.932 -1.450 6.141 1.00 70.23 C ATOM 0 H THR A 49 -22.860 -4.066 5.969 1.00 50.11 H new ATOM 0 HA THR A 49 -23.098 -3.184 3.167 1.00 53.35 H new ATOM 0 HB THR A 49 -24.234 -1.518 4.450 1.00 71.34 H new ATOM 0 HG1 THR A 49 -21.775 -1.006 3.364 1.00 40.24 H new ATOM 0 HG21 THR A 49 -23.263 -0.460 6.455 1.00 70.23 H new ATOM 0 HG22 THR A 49 -23.495 -2.210 6.683 1.00 70.23 H new ATOM 0 HG23 THR A 49 -21.870 -1.563 6.357 1.00 70.23 H new ATOM 741 N LYS A 50 -20.599 -3.934 4.921 1.00 1.54 N ATOM 742 CA LYS A 50 -19.149 -4.072 4.977 1.00 53.32 C ATOM 743 C LYS A 50 -18.499 -2.787 5.480 1.00 12.34 C ATOM 744 O LYS A 50 -17.594 -2.245 4.845 1.00 63.21 O ATOM 745 CB LYS A 50 -18.596 -4.427 3.595 1.00 21.43 C ATOM 746 CG LYS A 50 -19.266 -5.637 2.966 1.00 41.35 C ATOM 747 CD LYS A 50 -20.426 -5.230 2.071 1.00 45.41 C ATOM 748 CE LYS A 50 -20.735 -6.301 1.037 1.00 51.13 C ATOM 749 NZ LYS A 50 -20.217 -5.936 -0.311 1.00 23.15 N1+ ATOM 0 H LYS A 50 -21.107 -4.574 5.532 1.00 1.54 H new ATOM 0 HA LYS A 50 -18.913 -4.876 5.674 1.00 53.32 H new ATOM 0 HB2 LYS A 50 -18.717 -3.570 2.933 1.00 21.43 H new ATOM 0 HB3 LYS A 50 -17.526 -4.617 3.678 1.00 21.43 H new ATOM 0 HG2 LYS A 50 -18.535 -6.197 2.383 1.00 41.35 H new ATOM 0 HG3 LYS A 50 -19.626 -6.303 3.750 1.00 41.35 H new ATOM 0 HD2 LYS A 50 -21.310 -5.046 2.681 1.00 45.41 H new ATOM 0 HD3 LYS A 50 -20.186 -4.294 1.566 1.00 45.41 H new ATOM 0 HE2 LYS A 50 -20.295 -7.247 1.351 1.00 51.13 H new ATOM 0 HE3 LYS A 50 -21.813 -6.453 0.983 1.00 51.13 H new ATOM 0 HZ1 LYS A 50 -20.448 -6.691 -0.988 1.00 23.15 H new ATOM 0 HZ2 LYS A 50 -20.656 -5.046 -0.622 1.00 23.15 H new ATOM 0 HZ3 LYS A 50 -19.185 -5.815 -0.265 1.00 23.15 H new ATOM 763 N THR A 51 -18.965 -2.303 6.628 1.00 31.20 N ATOM 764 CA THR A 51 -18.429 -1.082 7.217 1.00 61.12 C ATOM 765 C THR A 51 -18.389 -1.177 8.738 1.00 62.14 C ATOM 766 O THR A 51 -19.287 -1.745 9.359 1.00 73.43 O ATOM 767 CB THR A 51 -19.262 0.150 6.813 1.00 32.52 C ATOM 768 OG1 THR A 51 -19.146 0.379 5.405 1.00 53.45 O ATOM 769 CG2 THR A 51 -18.805 1.385 7.573 1.00 12.04 C ATOM 0 H THR A 51 -19.713 -2.739 7.168 1.00 31.20 H new ATOM 0 HA THR A 51 -17.414 -0.966 6.836 1.00 61.12 H new ATOM 0 HB THR A 51 -20.305 -0.045 7.064 1.00 32.52 H new ATOM 0 HG1 THR A 51 -19.679 1.162 5.156 1.00 53.45 H new ATOM 0 HG21 THR A 51 -19.408 2.242 7.271 1.00 12.04 H new ATOM 0 HG22 THR A 51 -18.923 1.218 8.644 1.00 12.04 H new ATOM 0 HG23 THR A 51 -17.756 1.582 7.350 1.00 12.04 H new ATOM 777 N PHE A 52 -17.340 -0.618 9.332 1.00 14.34 N ATOM 778 CA PHE A 52 -17.181 -0.639 10.782 1.00 35.52 C ATOM 779 C PHE A 52 -17.207 0.775 11.353 1.00 4.13 C ATOM 780 O PHE A 52 -16.480 1.656 10.894 1.00 71.20 O ATOM 781 CB PHE A 52 -15.872 -1.333 11.162 1.00 0.25 C ATOM 782 CG PHE A 52 -15.644 -2.626 10.433 1.00 60.12 C ATOM 783 CD1 PHE A 52 -16.670 -3.546 10.288 1.00 10.24 C ATOM 784 CD2 PHE A 52 -14.403 -2.921 9.891 1.00 61.13 C ATOM 785 CE1 PHE A 52 -16.463 -4.736 9.618 1.00 62.42 C ATOM 786 CE2 PHE A 52 -14.190 -4.109 9.218 1.00 33.12 C ATOM 787 CZ PHE A 52 -15.221 -5.019 9.082 1.00 13.01 C ATOM 0 H PHE A 52 -16.587 -0.145 8.832 1.00 14.34 H new ATOM 0 HA PHE A 52 -18.016 -1.197 11.206 1.00 35.52 H new ATOM 0 HB2 PHE A 52 -15.040 -0.659 10.958 1.00 0.25 H new ATOM 0 HB3 PHE A 52 -15.870 -1.525 12.235 1.00 0.25 H new ATOM 0 HD1 PHE A 52 -17.643 -3.330 10.704 1.00 10.24 H new ATOM 0 HD2 PHE A 52 -13.593 -2.214 9.996 1.00 61.13 H new ATOM 0 HE1 PHE A 52 -17.271 -5.445 9.513 1.00 62.42 H new ATOM 0 HE2 PHE A 52 -13.219 -4.326 8.799 1.00 33.12 H new ATOM 0 HZ PHE A 52 -15.057 -5.949 8.558 1.00 13.01 H new ATOM 797 N THR A 53 -18.050 0.986 12.360 1.00 25.50 N ATOM 798 CA THR A 53 -18.172 2.292 12.993 1.00 23.23 C ATOM 799 C THR A 53 -17.276 2.393 14.223 1.00 64.43 C ATOM 800 O THR A 53 -17.277 1.507 15.079 1.00 53.21 O ATOM 801 CB THR A 53 -19.627 2.582 13.407 1.00 3.34 C ATOM 802 OG1 THR A 53 -19.965 1.824 14.575 1.00 44.32 O ATOM 803 CG2 THR A 53 -20.589 2.240 12.279 1.00 1.21 C ATOM 0 H THR A 53 -18.658 0.268 12.754 1.00 25.50 H new ATOM 0 HA THR A 53 -17.858 3.031 12.256 1.00 23.23 H new ATOM 0 HB THR A 53 -19.713 3.646 13.627 1.00 3.34 H new ATOM 0 HG1 THR A 53 -20.891 2.015 14.832 1.00 44.32 H new ATOM 0 HG21 THR A 53 -21.610 2.453 12.595 1.00 1.21 H new ATOM 0 HG22 THR A 53 -20.348 2.839 11.401 1.00 1.21 H new ATOM 0 HG23 THR A 53 -20.499 1.182 12.032 1.00 1.21 H new ATOM 811 N VAL A 54 -16.512 3.477 14.307 1.00 50.04 N ATOM 812 CA VAL A 54 -15.613 3.694 15.433 1.00 0.11 C ATOM 813 C VAL A 54 -15.719 5.123 15.953 1.00 5.22 C ATOM 814 O VAL A 54 -15.914 6.064 15.184 1.00 64.20 O ATOM 815 CB VAL A 54 -14.150 3.407 15.046 1.00 41.40 C ATOM 816 CG1 VAL A 54 -13.223 3.679 16.222 1.00 55.03 C ATOM 817 CG2 VAL A 54 -13.999 1.976 14.557 1.00 22.45 C ATOM 0 H VAL A 54 -16.498 4.219 13.608 1.00 50.04 H new ATOM 0 HA VAL A 54 -15.916 3.001 16.218 1.00 0.11 H new ATOM 0 HB VAL A 54 -13.870 4.075 14.232 1.00 41.40 H new ATOM 0 HG11 VAL A 54 -12.194 3.471 15.930 1.00 55.03 H new ATOM 0 HG12 VAL A 54 -13.311 4.724 16.521 1.00 55.03 H new ATOM 0 HG13 VAL A 54 -13.499 3.038 17.059 1.00 55.03 H new ATOM 0 HG21 VAL A 54 -12.959 1.791 14.288 1.00 22.45 H new ATOM 0 HG22 VAL A 54 -14.297 1.288 15.348 1.00 22.45 H new ATOM 0 HG23 VAL A 54 -14.633 1.821 13.684 1.00 22.45 H new ATOM 827 N THR A 55 -15.589 5.280 17.267 1.00 24.12 N ATOM 828 CA THR A 55 -15.670 6.593 17.892 1.00 51.40 C ATOM 829 C THR A 55 -14.762 6.679 19.113 1.00 1.44 C ATOM 830 O THR A 55 -14.644 5.722 19.878 1.00 14.42 O ATOM 831 CB THR A 55 -17.113 6.925 18.316 1.00 32.05 C ATOM 832 OG1 THR A 55 -17.815 5.722 18.650 1.00 2.33 O ATOM 833 CG2 THR A 55 -17.850 7.655 17.203 1.00 20.14 C ATOM 0 H THR A 55 -15.427 4.512 17.919 1.00 24.12 H new ATOM 0 HA THR A 55 -15.341 7.318 17.147 1.00 51.40 H new ATOM 0 HB THR A 55 -17.070 7.575 19.190 1.00 32.05 H new ATOM 0 HG1 THR A 55 -18.731 5.942 18.920 1.00 2.33 H new ATOM 0 HG21 THR A 55 -18.867 7.879 17.526 1.00 20.14 H new ATOM 0 HG22 THR A 55 -17.330 8.584 16.971 1.00 20.14 H new ATOM 0 HG23 THR A 55 -17.882 7.025 16.314 1.00 20.14 H new ATOM 841 N GLU A 56 -14.122 7.831 19.290 1.00 31.22 N ATOM 842 CA GLU A 56 -13.223 8.041 20.419 1.00 32.51 C ATOM 843 C GLU A 56 -13.831 9.015 21.424 1.00 42.31 C ATOM 844 O GLU A 56 -14.270 8.618 22.502 1.00 65.50 O ATOM 845 CB GLU A 56 -11.872 8.566 19.934 1.00 43.41 C ATOM 846 CG GLU A 56 -10.703 8.142 20.807 1.00 11.32 C ATOM 847 CD GLU A 56 -10.614 6.637 20.970 1.00 22.31 C ATOM 848 OE1 GLU A 56 -11.246 6.103 21.906 1.00 40.24 O ATOM 849 OE2 GLU A 56 -9.912 5.993 20.163 1.00 43.53 O1- ATOM 0 H GLU A 56 -14.210 8.633 18.666 1.00 31.22 H new ATOM 0 HA GLU A 56 -13.073 7.082 20.915 1.00 32.51 H new ATOM 0 HB2 GLU A 56 -11.700 8.215 18.916 1.00 43.41 H new ATOM 0 HB3 GLU A 56 -11.908 9.655 19.894 1.00 43.41 H new ATOM 0 HG2 GLU A 56 -9.775 8.512 20.371 1.00 11.32 H new ATOM 0 HG3 GLU A 56 -10.801 8.605 21.789 1.00 11.32 H new TER 856 GLU A 56