USER MOD reduce.3.24.130724 H: found=0, std=0, add=419, rem=0, adj=17 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 44 THR OG1 : rot 138:sc= 1.3 USER MOD Set 1.2: A 53 THR OG1 : rot 180:sc= 1.01 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -169:sc= 1.1 (180deg=1.01) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 4 LYS NZ :NH3+ -157:sc= -1.74! (180deg=-2.83!) USER MOD Single : A 8 ASN : amide:sc= 0 X(o=0,f=0) 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= -0.136 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.00565 USER MOD Single : A 18 THR OG1 : rot -150:sc= 0 USER MOD Single : A 25 THR OG1 : rot -90:sc= -0.635 USER MOD Single : A 28 LYS NZ :NH3+ -137:sc= -0.0315 (180deg=-1.05) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= -0.0144 K(o=-0.014,f=-1.3) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 ASN : amide:sc= -0.228 X(o=-0.23,f=-0.031) USER MOD Single : A 37 ASN :FLIP amide:sc= 0.0984 F(o=-1.5,f=0.098) USER MOD Single : A 45 TYR OH : rot 180:sc= 0 USER MOD Single : A 49 THR OG1 : rot 180:sc= 0 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 THR OG1 : rot 180:sc= 0 USER MOD Single : A 55 THR OG1 : rot 180:sc= -0.223 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -11.148 -10.942 2.640 1.00 54.33 N ATOM 2 CA MET A 1 -12.272 -10.069 2.324 1.00 70.32 C ATOM 3 C MET A 1 -11.891 -8.603 2.509 1.00 42.42 C ATOM 4 O MET A 1 -10.937 -8.283 3.220 1.00 30.31 O ATOM 5 CB MET A 1 -13.474 -10.410 3.207 1.00 23.30 C ATOM 6 CG MET A 1 -14.813 -10.112 2.551 1.00 65.40 C ATOM 7 SD MET A 1 -15.219 -11.281 1.239 1.00 72.24 S ATOM 8 CE MET A 1 -16.065 -12.556 2.170 1.00 41.44 C ATOM 0 H1 MET A 1 -11.364 -11.912 2.332 1.00 54.33 H new ATOM 0 H2 MET A 1 -10.297 -10.604 2.147 1.00 54.33 H new ATOM 0 H3 MET A 1 -10.980 -10.934 3.666 1.00 54.33 H new ATOM 0 HA MET A 1 -12.540 -10.228 1.280 1.00 70.32 H new ATOM 0 HB2 MET A 1 -13.434 -11.467 3.469 1.00 23.30 H new ATOM 0 HB3 MET A 1 -13.402 -9.848 4.138 1.00 23.30 H new ATOM 0 HG2 MET A 1 -15.597 -10.135 3.308 1.00 65.40 H new ATOM 0 HG3 MET A 1 -14.795 -9.102 2.140 1.00 65.40 H new ATOM 0 HE1 MET A 1 -16.379 -13.352 1.495 1.00 41.44 H new ATOM 0 HE2 MET A 1 -15.391 -12.964 2.924 1.00 41.44 H new ATOM 0 HE3 MET A 1 -16.941 -12.129 2.659 1.00 41.44 H new ATOM 18 N THR A 2 -12.641 -7.716 1.862 1.00 61.21 N ATOM 19 CA THR A 2 -12.380 -6.284 1.954 1.00 52.34 C ATOM 20 C THR A 2 -13.436 -5.587 2.803 1.00 42.10 C ATOM 21 O THR A 2 -14.629 -5.864 2.681 1.00 15.54 O ATOM 22 CB THR A 2 -12.344 -5.630 0.560 1.00 50.01 C ATOM 23 OG1 THR A 2 -11.256 -6.163 -0.203 1.00 75.32 O ATOM 24 CG2 THR A 2 -12.197 -4.120 0.676 1.00 4.31 C ATOM 0 H THR A 2 -13.433 -7.964 1.269 1.00 61.21 H new ATOM 0 HA THR A 2 -11.404 -6.169 2.426 1.00 52.34 H new ATOM 0 HB THR A 2 -13.284 -5.851 0.054 1.00 50.01 H new ATOM 0 HG1 THR A 2 -11.241 -5.743 -1.089 1.00 75.32 H new ATOM 0 HG21 THR A 2 -12.174 -3.679 -0.321 1.00 4.31 H new ATOM 0 HG22 THR A 2 -13.041 -3.714 1.233 1.00 4.31 H new ATOM 0 HG23 THR A 2 -11.270 -3.884 1.199 1.00 4.31 H new ATOM 32 N PHE A 3 -12.990 -4.678 3.664 1.00 54.13 N ATOM 33 CA PHE A 3 -13.898 -3.939 4.535 1.00 1.40 C ATOM 34 C PHE A 3 -13.382 -2.525 4.785 1.00 22.51 C ATOM 35 O PHE A 3 -12.186 -2.258 4.668 1.00 13.10 O ATOM 36 CB PHE A 3 -14.071 -4.674 5.867 1.00 14.21 C ATOM 37 CG PHE A 3 -14.942 -5.894 5.769 1.00 72.14 C ATOM 38 CD1 PHE A 3 -14.380 -7.158 5.694 1.00 71.34 C ATOM 39 CD2 PHE A 3 -16.322 -5.776 5.752 1.00 35.14 C ATOM 40 CE1 PHE A 3 -15.178 -8.283 5.604 1.00 73.45 C ATOM 41 CE2 PHE A 3 -17.126 -6.897 5.662 1.00 64.13 C ATOM 42 CZ PHE A 3 -16.552 -8.153 5.588 1.00 4.10 C ATOM 0 H PHE A 3 -12.006 -4.435 3.777 1.00 54.13 H new ATOM 0 HA PHE A 3 -14.865 -3.871 4.037 1.00 1.40 H new ATOM 0 HB2 PHE A 3 -13.090 -4.967 6.242 1.00 14.21 H new ATOM 0 HB3 PHE A 3 -14.500 -3.989 6.598 1.00 14.21 H new ATOM 0 HD1 PHE A 3 -13.305 -7.266 5.706 1.00 71.34 H new ATOM 0 HD2 PHE A 3 -16.775 -4.797 5.810 1.00 35.14 H new ATOM 0 HE1 PHE A 3 -14.727 -9.263 5.546 1.00 73.45 H new ATOM 0 HE2 PHE A 3 -18.201 -6.792 5.649 1.00 64.13 H new ATOM 0 HZ PHE A 3 -17.178 -9.030 5.518 1.00 4.10 H new ATOM 52 N LYS A 4 -14.293 -1.622 5.129 1.00 74.43 N ATOM 53 CA LYS A 4 -13.933 -0.234 5.397 1.00 2.32 C ATOM 54 C LYS A 4 -14.355 0.175 6.804 1.00 40.12 C ATOM 55 O LYS A 4 -15.539 0.369 7.075 1.00 54.21 O ATOM 56 CB LYS A 4 -14.585 0.691 4.367 1.00 53.10 C ATOM 57 CG LYS A 4 -14.737 2.124 4.847 1.00 22.15 C ATOM 58 CD LYS A 4 -14.764 3.102 3.685 1.00 32.13 C ATOM 59 CE LYS A 4 -13.424 3.801 3.513 1.00 32.40 C ATOM 60 NZ LYS A 4 -12.918 3.697 2.116 1.00 0.13 N1+ ATOM 0 H LYS A 4 -15.287 -1.826 5.229 1.00 74.43 H new ATOM 0 HA LYS A 4 -12.849 -0.144 5.322 1.00 2.32 H new ATOM 0 HB2 LYS A 4 -13.988 0.684 3.455 1.00 53.10 H new ATOM 0 HB3 LYS A 4 -15.568 0.297 4.108 1.00 53.10 H new ATOM 0 HG2 LYS A 4 -15.656 2.219 5.425 1.00 22.15 H new ATOM 0 HG3 LYS A 4 -13.913 2.374 5.515 1.00 22.15 H new ATOM 0 HD2 LYS A 4 -15.019 2.572 2.768 1.00 32.13 H new ATOM 0 HD3 LYS A 4 -15.544 3.845 3.851 1.00 32.13 H new ATOM 0 HE2 LYS A 4 -13.525 4.852 3.785 1.00 32.40 H new ATOM 0 HE3 LYS A 4 -12.696 3.363 4.196 1.00 32.40 H new ATOM 0 HZ1 LYS A 4 -11.885 3.820 2.111 1.00 0.13 H new ATOM 0 HZ2 LYS A 4 -13.158 2.762 1.729 1.00 0.13 H new ATOM 0 HZ3 LYS A 4 -13.357 4.437 1.532 1.00 0.13 H new ATOM 74 N ALA A 5 -13.377 0.308 7.695 1.00 1.31 N ATOM 75 CA ALA A 5 -13.648 0.698 9.073 1.00 20.13 C ATOM 76 C ALA A 5 -13.430 2.195 9.272 1.00 72.10 C ATOM 77 O ALA A 5 -12.332 2.706 9.051 1.00 44.43 O ATOM 78 CB ALA A 5 -12.771 -0.097 10.029 1.00 44.41 C ATOM 0 H ALA A 5 -12.391 0.151 7.487 1.00 1.31 H new ATOM 0 HA ALA A 5 -14.693 0.477 9.289 1.00 20.13 H new ATOM 0 HB1 ALA A 5 -12.984 0.205 11.054 1.00 44.41 H new ATOM 0 HB2 ALA A 5 -12.978 -1.161 9.913 1.00 44.41 H new ATOM 0 HB3 ALA A 5 -11.722 0.095 9.805 1.00 44.41 H new ATOM 84 N ILE A 6 -14.481 2.891 9.690 1.00 24.33 N ATOM 85 CA ILE A 6 -14.404 4.328 9.919 1.00 34.43 C ATOM 86 C ILE A 6 -14.151 4.638 11.391 1.00 71.15 C ATOM 87 O ILE A 6 -14.693 3.975 12.276 1.00 60.22 O ATOM 88 CB ILE A 6 -15.693 5.040 9.469 1.00 15.43 C ATOM 89 CG1 ILE A 6 -15.814 5.011 7.944 1.00 2.31 C ATOM 90 CG2 ILE A 6 -15.712 6.473 9.980 1.00 3.22 C ATOM 91 CD1 ILE A 6 -16.342 3.700 7.405 1.00 51.13 C ATOM 0 H ILE A 6 -15.397 2.483 9.877 1.00 24.33 H new ATOM 0 HA ILE A 6 -13.569 4.698 9.324 1.00 34.43 H new ATOM 0 HB ILE A 6 -16.548 4.512 9.892 1.00 15.43 H new ATOM 0 HG12 ILE A 6 -16.473 5.818 7.624 1.00 2.31 H new ATOM 0 HG13 ILE A 6 -14.835 5.207 7.506 1.00 2.31 H new ATOM 0 HG21 ILE A 6 -16.629 6.963 9.654 1.00 3.22 H new ATOM 0 HG22 ILE A 6 -15.669 6.472 11.069 1.00 3.22 H new ATOM 0 HG23 ILE A 6 -14.852 7.012 9.584 1.00 3.22 H new ATOM 0 HD11 ILE A 6 -16.402 3.751 6.318 1.00 51.13 H new ATOM 0 HD12 ILE A 6 -15.671 2.891 7.694 1.00 51.13 H new ATOM 0 HD13 ILE A 6 -17.335 3.512 7.814 1.00 51.13 H new ATOM 103 N ILE A 7 -13.328 5.648 11.644 1.00 50.01 N ATOM 104 CA ILE A 7 -13.006 6.047 13.008 1.00 1.52 C ATOM 105 C ILE A 7 -13.371 7.508 13.255 1.00 63.33 C ATOM 106 O ILE A 7 -13.227 8.352 12.372 1.00 42.53 O ATOM 107 CB ILE A 7 -11.510 5.845 13.317 1.00 44.14 C ATOM 108 CG1 ILE A 7 -10.674 6.062 12.055 1.00 11.24 C ATOM 109 CG2 ILE A 7 -11.270 4.455 13.886 1.00 33.25 C ATOM 110 CD1 ILE A 7 -9.285 6.593 12.333 1.00 73.35 C ATOM 0 H ILE A 7 -12.871 6.206 10.922 1.00 50.01 H new ATOM 0 HA ILE A 7 -13.594 5.411 13.669 1.00 1.52 H new ATOM 0 HB ILE A 7 -11.205 6.579 14.063 1.00 44.14 H new ATOM 0 HG12 ILE A 7 -10.592 5.118 11.517 1.00 11.24 H new ATOM 0 HG13 ILE A 7 -11.196 6.759 11.399 1.00 11.24 H new ATOM 0 HG21 ILE A 7 -10.209 4.327 14.099 1.00 33.25 H new ATOM 0 HG22 ILE A 7 -11.842 4.335 14.806 1.00 33.25 H new ATOM 0 HG23 ILE A 7 -11.587 3.705 13.161 1.00 33.25 H new ATOM 0 HD11 ILE A 7 -8.750 6.722 11.392 1.00 73.35 H new ATOM 0 HD12 ILE A 7 -9.358 7.553 12.844 1.00 73.35 H new ATOM 0 HD13 ILE A 7 -8.745 5.887 12.963 1.00 73.35 H new ATOM 122 N ASN A 8 -13.844 7.798 14.462 1.00 53.54 N ATOM 123 CA ASN A 8 -14.229 9.156 14.827 1.00 30.01 C ATOM 124 C ASN A 8 -14.047 9.391 16.323 1.00 23.03 C ATOM 125 O ASN A 8 -14.159 8.466 17.126 1.00 71.10 O ATOM 126 CB ASN A 8 -15.684 9.419 14.432 1.00 42.13 C ATOM 127 CG ASN A 8 -15.940 10.879 14.107 1.00 20.43 C ATOM 128 OD1 ASN A 8 -16.567 11.598 14.885 1.00 31.30 O ATOM 129 ND2 ASN A 8 -15.455 11.321 12.952 1.00 21.14 N ATOM 0 H ASN A 8 -13.970 7.110 15.205 1.00 53.54 H new ATOM 0 HA ASN A 8 -13.581 9.847 14.288 1.00 30.01 H new ATOM 0 HB2 ASN A 8 -15.939 8.807 13.567 1.00 42.13 H new ATOM 0 HB3 ASN A 8 -16.340 9.110 15.246 1.00 42.13 H new ATOM 0 HD21 ASN A 8 -15.596 12.293 12.678 1.00 21.14 H new ATOM 0 HD22 ASN A 8 -14.941 10.688 12.339 1.00 21.14 H new ATOM 136 N GLY A 9 -13.763 10.637 16.690 1.00 44.13 N ATOM 137 CA GLY A 9 -13.570 10.973 18.090 1.00 24.53 C ATOM 138 C GLY A 9 -14.311 12.232 18.492 1.00 72.14 C ATOM 139 O GLY A 9 -15.041 12.815 17.690 1.00 32.05 O ATOM 0 H GLY A 9 -13.663 11.420 16.044 1.00 44.13 H new ATOM 0 HA2 GLY A 9 -13.908 10.143 18.710 1.00 24.53 H new ATOM 0 HA3 GLY A 9 -12.506 11.104 18.286 1.00 24.53 H new ATOM 143 N LYS A 10 -14.125 12.654 19.738 1.00 72.13 N ATOM 144 CA LYS A 10 -14.780 13.852 20.247 1.00 72.05 C ATOM 145 C LYS A 10 -14.564 15.032 19.305 1.00 63.11 C ATOM 146 O LYS A 10 -15.514 15.715 18.919 1.00 65.33 O ATOM 147 CB LYS A 10 -14.251 14.195 21.641 1.00 32.44 C ATOM 148 CG LYS A 10 -15.063 13.581 22.768 1.00 32.32 C ATOM 149 CD LYS A 10 -15.011 14.436 24.024 1.00 62.24 C ATOM 150 CE LYS A 10 -13.690 14.266 24.758 1.00 15.44 C ATOM 151 NZ LYS A 10 -13.813 14.598 26.205 1.00 31.41 N1+ ATOM 0 H LYS A 10 -13.525 12.183 20.415 1.00 72.13 H new ATOM 0 HA LYS A 10 -15.849 13.651 20.311 1.00 72.05 H new ATOM 0 HB2 LYS A 10 -13.218 13.856 21.722 1.00 32.44 H new ATOM 0 HB3 LYS A 10 -14.241 15.278 21.760 1.00 32.44 H new ATOM 0 HG2 LYS A 10 -16.099 13.464 22.449 1.00 32.32 H new ATOM 0 HG3 LYS A 10 -14.683 12.584 22.990 1.00 32.32 H new ATOM 0 HD2 LYS A 10 -15.149 15.484 23.758 1.00 62.24 H new ATOM 0 HD3 LYS A 10 -15.834 14.164 24.685 1.00 62.24 H new ATOM 0 HE2 LYS A 10 -13.344 13.238 24.649 1.00 15.44 H new ATOM 0 HE3 LYS A 10 -12.936 14.907 24.301 1.00 15.44 H new ATOM 0 HZ1 LYS A 10 -12.892 14.470 26.670 1.00 31.41 H new ATOM 0 HZ2 LYS A 10 -14.119 15.586 26.310 1.00 31.41 H new ATOM 0 HZ3 LYS A 10 -14.514 13.970 26.647 1.00 31.41 H new ATOM 165 N THR A 11 -13.308 15.268 18.938 1.00 52.24 N ATOM 166 CA THR A 11 -12.967 16.365 18.040 1.00 53.11 C ATOM 167 C THR A 11 -11.881 15.952 17.054 1.00 63.12 C ATOM 168 O THR A 11 -11.111 16.786 16.577 1.00 32.44 O ATOM 169 CB THR A 11 -12.491 17.603 18.823 1.00 23.21 C ATOM 170 OG1 THR A 11 -11.630 17.203 19.895 1.00 41.44 O ATOM 171 CG2 THR A 11 -13.674 18.380 19.379 1.00 21.24 C ATOM 0 H THR A 11 -12.510 14.714 19.249 1.00 52.24 H new ATOM 0 HA THR A 11 -13.874 16.618 17.491 1.00 53.11 H new ATOM 0 HB THR A 11 -11.942 18.250 18.138 1.00 23.21 H new ATOM 0 HG1 THR A 11 -11.330 17.996 20.387 1.00 41.44 H new ATOM 0 HG21 THR A 11 -13.313 19.250 19.928 1.00 21.24 H new ATOM 0 HG22 THR A 11 -14.312 18.708 18.558 1.00 21.24 H new ATOM 0 HG23 THR A 11 -14.247 17.740 20.050 1.00 21.24 H new ATOM 179 N LEU A 12 -11.824 14.660 16.752 1.00 13.13 N ATOM 180 CA LEU A 12 -10.831 14.135 15.821 1.00 70.51 C ATOM 181 C LEU A 12 -11.502 13.520 14.597 1.00 2.31 C ATOM 182 O LEU A 12 -12.655 13.091 14.659 1.00 72.25 O ATOM 183 CB LEU A 12 -9.953 13.092 16.514 1.00 31.31 C ATOM 184 CG LEU A 12 -8.528 12.950 15.979 1.00 44.23 C ATOM 185 CD1 LEU A 12 -7.571 12.580 17.102 1.00 31.23 C ATOM 186 CD2 LEU A 12 -8.476 11.913 14.867 1.00 45.32 C ATOM 0 H LEU A 12 -12.454 13.956 17.138 1.00 13.13 H new ATOM 0 HA LEU A 12 -10.206 14.965 15.491 1.00 70.51 H new ATOM 0 HB2 LEU A 12 -9.898 13.339 17.574 1.00 31.31 H new ATOM 0 HB3 LEU A 12 -10.446 12.123 16.438 1.00 31.31 H new ATOM 0 HG LEU A 12 -8.218 13.910 15.567 1.00 44.23 H new ATOM 0 HD11 LEU A 12 -6.561 12.483 16.703 1.00 31.23 H new ATOM 0 HD12 LEU A 12 -7.586 13.359 17.865 1.00 31.23 H new ATOM 0 HD13 LEU A 12 -7.878 11.633 17.545 1.00 31.23 H new ATOM 0 HD21 LEU A 12 -7.454 11.826 14.499 1.00 45.32 H new ATOM 0 HD22 LEU A 12 -8.806 10.949 15.253 1.00 45.32 H new ATOM 0 HD23 LEU A 12 -9.131 12.221 14.052 1.00 45.32 H new ATOM 198 N LYS A 13 -10.773 13.476 13.488 1.00 52.41 N ATOM 199 CA LYS A 13 -11.296 12.910 12.250 1.00 33.25 C ATOM 200 C LYS A 13 -10.625 11.577 11.935 1.00 62.21 C ATOM 201 O LYS A 13 -9.427 11.407 12.156 1.00 61.54 O ATOM 202 CB LYS A 13 -11.086 13.886 11.089 1.00 15.33 C ATOM 203 CG LYS A 13 -12.325 14.692 10.742 1.00 21.25 C ATOM 204 CD LYS A 13 -11.963 16.006 10.067 1.00 30.31 C ATOM 205 CE LYS A 13 -12.008 15.886 8.552 1.00 3.24 C ATOM 206 NZ LYS A 13 -11.566 17.140 7.883 1.00 44.42 N1+ ATOM 0 H LYS A 13 -9.817 13.826 13.421 1.00 52.41 H new ATOM 0 HA LYS A 13 -12.364 12.737 12.382 1.00 33.25 H new ATOM 0 HB2 LYS A 13 -10.276 14.570 11.342 1.00 15.33 H new ATOM 0 HB3 LYS A 13 -10.767 13.328 10.209 1.00 15.33 H new ATOM 0 HG2 LYS A 13 -12.968 14.108 10.083 1.00 21.25 H new ATOM 0 HG3 LYS A 13 -12.896 14.892 11.649 1.00 21.25 H new ATOM 0 HD2 LYS A 13 -12.653 16.785 10.392 1.00 30.31 H new ATOM 0 HD3 LYS A 13 -10.965 16.314 10.379 1.00 30.31 H new ATOM 0 HE2 LYS A 13 -11.371 15.061 8.234 1.00 3.24 H new ATOM 0 HE3 LYS A 13 -13.023 15.645 8.237 1.00 3.24 H new ATOM 0 HZ1 LYS A 13 -11.611 17.017 6.851 1.00 44.42 H new ATOM 0 HZ2 LYS A 13 -12.189 17.923 8.166 1.00 44.42 H new ATOM 0 HZ3 LYS A 13 -10.588 17.357 8.163 1.00 44.42 H new ATOM 220 N GLY A 14 -11.406 10.634 11.417 1.00 52.12 N ATOM 221 CA GLY A 14 -10.867 9.328 11.079 1.00 23.22 C ATOM 222 C GLY A 14 -11.560 8.709 9.882 1.00 2.14 C ATOM 223 O GLY A 14 -12.763 8.887 9.692 1.00 65.40 O ATOM 0 H GLY A 14 -12.401 10.750 11.225 1.00 52.12 H new ATOM 0 HA2 GLY A 14 -9.801 9.421 10.870 1.00 23.22 H new ATOM 0 HA3 GLY A 14 -10.967 8.663 11.937 1.00 23.22 H new ATOM 227 N GLU A 15 -10.799 7.979 9.072 1.00 14.50 N ATOM 228 CA GLU A 15 -11.348 7.333 7.886 1.00 63.23 C ATOM 229 C GLU A 15 -10.276 6.521 7.164 1.00 22.40 C ATOM 230 O GLU A 15 -9.250 7.058 6.744 1.00 63.53 O ATOM 231 CB GLU A 15 -11.938 8.377 6.936 1.00 32.43 C ATOM 232 CG GLU A 15 -11.017 9.560 6.682 1.00 62.44 C ATOM 233 CD GLU A 15 -11.310 10.733 7.597 1.00 41.31 C ATOM 234 OE1 GLU A 15 -12.409 11.314 7.482 1.00 71.35 O ATOM 235 OE2 GLU A 15 -10.440 11.071 8.427 1.00 20.14 O1- ATOM 0 H GLU A 15 -9.802 7.821 9.216 1.00 14.50 H new ATOM 0 HA GLU A 15 -12.139 6.655 8.206 1.00 63.23 H new ATOM 0 HB2 GLU A 15 -12.172 7.899 5.985 1.00 32.43 H new ATOM 0 HB3 GLU A 15 -12.878 8.742 7.349 1.00 32.43 H new ATOM 0 HG2 GLU A 15 -9.982 9.246 6.819 1.00 62.44 H new ATOM 0 HG3 GLU A 15 -11.118 9.879 5.645 1.00 62.44 H new ATOM 242 N THR A 16 -10.522 5.222 7.023 1.00 22.52 N ATOM 243 CA THR A 16 -9.578 4.335 6.354 1.00 32.40 C ATOM 244 C THR A 16 -10.203 2.970 6.085 1.00 52.24 C ATOM 245 O THR A 16 -11.240 2.626 6.654 1.00 23.52 O ATOM 246 CB THR A 16 -8.298 4.144 7.188 1.00 13.15 C ATOM 247 OG1 THR A 16 -7.339 3.381 6.447 1.00 11.32 O ATOM 248 CG2 THR A 16 -8.606 3.442 8.502 1.00 11.44 C ATOM 0 H THR A 16 -11.366 4.761 7.363 1.00 22.52 H new ATOM 0 HA THR A 16 -9.318 4.807 5.406 1.00 32.40 H new ATOM 0 HB THR A 16 -7.886 5.129 7.409 1.00 13.15 H new ATOM 0 HG1 THR A 16 -6.527 3.266 6.984 1.00 11.32 H new ATOM 0 HG21 THR A 16 -7.686 3.319 9.073 1.00 11.44 H new ATOM 0 HG22 THR A 16 -9.313 4.040 9.077 1.00 11.44 H new ATOM 0 HG23 THR A 16 -9.041 2.463 8.299 1.00 11.44 H new ATOM 256 N THR A 17 -9.566 2.194 5.214 1.00 11.23 N ATOM 257 CA THR A 17 -10.060 0.867 4.869 1.00 14.12 C ATOM 258 C THR A 17 -9.188 -0.221 5.485 1.00 70.32 C ATOM 259 O THR A 17 -8.105 0.054 6.003 1.00 33.44 O ATOM 260 CB THR A 17 -10.111 0.665 3.343 1.00 71.03 C ATOM 261 OG1 THR A 17 -9.134 1.496 2.706 1.00 44.12 O ATOM 262 CG2 THR A 17 -11.493 0.992 2.800 1.00 3.43 C ATOM 0 H THR A 17 -8.707 2.462 4.734 1.00 11.23 H new ATOM 0 HA THR A 17 -11.070 0.792 5.272 1.00 14.12 H new ATOM 0 HB THR A 17 -9.892 -0.381 3.130 1.00 71.03 H new ATOM 0 HG1 THR A 17 -9.172 1.360 1.736 1.00 44.12 H new ATOM 0 HG21 THR A 17 -11.505 0.842 1.720 1.00 3.43 H new ATOM 0 HG22 THR A 17 -12.231 0.338 3.265 1.00 3.43 H new ATOM 0 HG23 THR A 17 -11.736 2.031 3.025 1.00 3.43 H new ATOM 270 N THR A 18 -9.665 -1.461 5.426 1.00 13.41 N ATOM 271 CA THR A 18 -8.930 -2.591 5.979 1.00 41.41 C ATOM 272 C THR A 18 -9.582 -3.913 5.592 1.00 32.04 C ATOM 273 O THR A 18 -10.775 -4.113 5.812 1.00 23.54 O ATOM 274 CB THR A 18 -8.839 -2.505 7.514 1.00 61.12 C ATOM 275 OG1 THR A 18 -8.103 -3.624 8.024 1.00 4.23 O ATOM 276 CG2 THR A 18 -10.225 -2.476 8.137 1.00 2.15 C ATOM 0 H THR A 18 -10.558 -1.708 5.000 1.00 13.41 H new ATOM 0 HA THR A 18 -7.924 -2.549 5.561 1.00 41.41 H new ATOM 0 HB THR A 18 -8.322 -1.581 7.775 1.00 61.12 H new ATOM 0 HG1 THR A 18 -8.425 -3.845 8.923 1.00 4.23 H new ATOM 0 HG21 THR A 18 -10.135 -2.415 9.222 1.00 2.15 H new ATOM 0 HG22 THR A 18 -10.771 -1.608 7.769 1.00 2.15 H new ATOM 0 HG23 THR A 18 -10.764 -3.384 7.868 1.00 2.15 H new ATOM 284 N GLU A 19 -8.790 -4.813 5.017 1.00 1.30 N ATOM 285 CA GLU A 19 -9.292 -6.117 4.601 1.00 15.24 C ATOM 286 C GLU A 19 -9.307 -7.094 5.773 1.00 21.24 C ATOM 287 O GLU A 19 -8.363 -7.149 6.561 1.00 40.14 O ATOM 288 CB GLU A 19 -8.435 -6.679 3.464 1.00 74.51 C ATOM 289 CG GLU A 19 -8.587 -5.923 2.156 1.00 54.53 C ATOM 290 CD GLU A 19 -7.528 -4.853 1.974 1.00 32.41 C ATOM 291 OE1 GLU A 19 -6.353 -5.121 2.302 1.00 43.23 O ATOM 292 OE2 GLU A 19 -7.873 -3.749 1.505 1.00 72.43 O1- ATOM 0 H GLU A 19 -7.799 -4.663 4.829 1.00 1.30 H new ATOM 0 HA GLU A 19 -10.314 -5.988 4.246 1.00 15.24 H new ATOM 0 HB2 GLU A 19 -7.388 -6.659 3.766 1.00 74.51 H new ATOM 0 HB3 GLU A 19 -8.700 -7.724 3.303 1.00 74.51 H new ATOM 0 HG2 GLU A 19 -8.533 -6.627 1.326 1.00 54.53 H new ATOM 0 HG3 GLU A 19 -9.574 -5.462 2.120 1.00 54.53 H new ATOM 299 N ALA A 20 -10.385 -7.863 5.881 1.00 5.32 N ATOM 300 CA ALA A 20 -10.524 -8.838 6.955 1.00 41.31 C ATOM 301 C ALA A 20 -10.975 -10.191 6.413 1.00 71.33 C ATOM 302 O ALA A 20 -11.471 -10.287 5.292 1.00 30.03 O ATOM 303 CB ALA A 20 -11.504 -8.334 8.004 1.00 53.42 C ATOM 0 H ALA A 20 -11.175 -7.829 5.237 1.00 5.32 H new ATOM 0 HA ALA A 20 -9.547 -8.969 7.421 1.00 41.31 H new ATOM 0 HB1 ALA A 20 -11.597 -9.073 8.800 1.00 53.42 H new ATOM 0 HB2 ALA A 20 -11.139 -7.395 8.421 1.00 53.42 H new ATOM 0 HB3 ALA A 20 -12.478 -8.172 7.543 1.00 53.42 H new ATOM 309 N VAL A 21 -10.798 -11.234 7.218 1.00 31.14 N ATOM 310 CA VAL A 21 -11.188 -12.582 6.821 1.00 60.33 C ATOM 311 C VAL A 21 -12.175 -13.184 7.813 1.00 54.12 C ATOM 312 O VAL A 21 -13.071 -13.938 7.432 1.00 12.20 O ATOM 313 CB VAL A 21 -9.963 -13.509 6.704 1.00 14.21 C ATOM 314 CG1 VAL A 21 -9.237 -13.604 8.037 1.00 72.30 C ATOM 315 CG2 VAL A 21 -10.383 -14.886 6.216 1.00 75.05 C ATOM 0 H VAL A 21 -10.387 -11.171 8.149 1.00 31.14 H new ATOM 0 HA VAL A 21 -11.666 -12.498 5.845 1.00 60.33 H new ATOM 0 HB VAL A 21 -9.275 -13.084 5.973 1.00 14.21 H new ATOM 0 HG11 VAL A 21 -8.375 -14.263 7.935 1.00 72.30 H new ATOM 0 HG12 VAL A 21 -8.902 -12.612 8.340 1.00 72.30 H new ATOM 0 HG13 VAL A 21 -9.913 -14.005 8.792 1.00 72.30 H new ATOM 0 HG21 VAL A 21 -9.506 -15.528 6.139 1.00 75.05 H new ATOM 0 HG22 VAL A 21 -11.091 -15.322 6.921 1.00 75.05 H new ATOM 0 HG23 VAL A 21 -10.854 -14.797 5.237 1.00 75.05 H new ATOM 325 N ASP A 22 -12.005 -12.847 9.087 1.00 21.41 N ATOM 326 CA ASP A 22 -12.884 -13.354 10.135 1.00 53.34 C ATOM 327 C ASP A 22 -13.364 -12.219 11.036 1.00 72.14 C ATOM 328 O ASP A 22 -12.901 -11.085 10.924 1.00 22.13 O ATOM 329 CB ASP A 22 -12.159 -14.411 10.969 1.00 33.12 C ATOM 330 CG ASP A 22 -12.193 -15.782 10.322 1.00 22.14 C ATOM 331 OD1 ASP A 22 -11.156 -16.201 9.765 1.00 55.43 O ATOM 332 OD2 ASP A 22 -13.255 -16.435 10.371 1.00 23.42 O1- ATOM 0 H ASP A 22 -11.267 -12.226 9.419 1.00 21.41 H new ATOM 0 HA ASP A 22 -13.753 -13.810 9.660 1.00 53.34 H new ATOM 0 HB2 ASP A 22 -11.123 -14.107 11.115 1.00 33.12 H new ATOM 0 HB3 ASP A 22 -12.617 -14.467 11.957 1.00 33.12 H new ATOM 337 N ALA A 23 -14.298 -12.536 11.928 1.00 70.44 N ATOM 338 CA ALA A 23 -14.841 -11.543 12.847 1.00 33.23 C ATOM 339 C ALA A 23 -13.763 -11.022 13.792 1.00 61.22 C ATOM 340 O ALA A 23 -13.844 -9.895 14.279 1.00 2.11 O ATOM 341 CB ALA A 23 -15.997 -12.136 13.639 1.00 15.02 C ATOM 0 H ALA A 23 -14.693 -13.470 12.033 1.00 70.44 H new ATOM 0 HA ALA A 23 -15.209 -10.702 12.259 1.00 33.23 H new ATOM 0 HB1 ALA A 23 -16.394 -11.385 14.322 1.00 15.02 H new ATOM 0 HB2 ALA A 23 -16.782 -12.454 12.953 1.00 15.02 H new ATOM 0 HB3 ALA A 23 -15.644 -12.995 14.210 1.00 15.02 H new ATOM 347 N ALA A 24 -12.755 -11.850 14.046 1.00 11.33 N ATOM 348 CA ALA A 24 -11.661 -11.471 14.931 1.00 2.34 C ATOM 349 C ALA A 24 -10.574 -10.719 14.169 1.00 25.32 C ATOM 350 O ALA A 24 -9.816 -9.943 14.752 1.00 1.02 O ATOM 351 CB ALA A 24 -11.078 -12.704 15.607 1.00 14.44 C ATOM 0 H ALA A 24 -12.674 -12.787 13.652 1.00 11.33 H new ATOM 0 HA ALA A 24 -12.059 -10.805 15.696 1.00 2.34 H new ATOM 0 HB1 ALA A 24 -10.262 -12.406 16.265 1.00 14.44 H new ATOM 0 HB2 ALA A 24 -11.853 -13.199 16.192 1.00 14.44 H new ATOM 0 HB3 ALA A 24 -10.701 -13.390 14.849 1.00 14.44 H new ATOM 357 N THR A 25 -10.502 -10.955 12.863 1.00 32.31 N ATOM 358 CA THR A 25 -9.508 -10.302 12.022 1.00 43.24 C ATOM 359 C THR A 25 -9.712 -8.791 12.000 1.00 13.41 C ATOM 360 O THR A 25 -8.749 -8.025 12.027 1.00 73.23 O ATOM 361 CB THR A 25 -9.555 -10.835 10.578 1.00 31.24 C ATOM 362 OG1 THR A 25 -9.495 -12.266 10.581 1.00 53.14 O ATOM 363 CG2 THR A 25 -8.404 -10.277 9.756 1.00 62.42 C ATOM 0 H THR A 25 -11.121 -11.594 12.365 1.00 32.31 H new ATOM 0 HA THR A 25 -8.533 -10.528 12.454 1.00 43.24 H new ATOM 0 HB THR A 25 -10.493 -10.512 10.127 1.00 31.24 H new ATOM 0 HG1 THR A 25 -8.559 -12.554 10.536 1.00 53.14 H new ATOM 0 HG21 THR A 25 -8.459 -10.668 8.740 1.00 62.42 H new ATOM 0 HG22 THR A 25 -8.469 -9.189 9.730 1.00 62.42 H new ATOM 0 HG23 THR A 25 -7.457 -10.573 10.208 1.00 62.42 H new ATOM 371 N ALA A 26 -10.971 -8.370 11.953 1.00 63.14 N ATOM 372 CA ALA A 26 -11.301 -6.950 11.931 1.00 13.33 C ATOM 373 C ALA A 26 -11.271 -6.357 13.336 1.00 72.14 C ATOM 374 O ALA A 26 -11.121 -5.148 13.505 1.00 44.40 O ATOM 375 CB ALA A 26 -12.667 -6.736 11.295 1.00 71.03 C ATOM 0 H ALA A 26 -11.779 -8.992 11.929 1.00 63.14 H new ATOM 0 HA ALA A 26 -10.549 -6.437 11.332 1.00 13.33 H new ATOM 0 HB1 ALA A 26 -12.901 -5.671 11.285 1.00 71.03 H new ATOM 0 HB2 ALA A 26 -12.656 -7.115 10.273 1.00 71.03 H new ATOM 0 HB3 ALA A 26 -13.424 -7.268 11.871 1.00 71.03 H new ATOM 381 N GLU A 27 -11.415 -7.218 14.339 1.00 12.13 N ATOM 382 CA GLU A 27 -11.404 -6.778 15.729 1.00 20.51 C ATOM 383 C GLU A 27 -9.975 -6.622 16.240 1.00 41.13 C ATOM 384 O GLU A 27 -9.664 -5.681 16.973 1.00 13.20 O ATOM 385 CB GLU A 27 -12.167 -7.772 16.608 1.00 71.14 C ATOM 386 CG GLU A 27 -11.976 -7.539 18.098 1.00 52.10 C ATOM 387 CD GLU A 27 -13.169 -7.990 18.916 1.00 61.20 C ATOM 388 OE1 GLU A 27 -13.587 -7.237 19.821 1.00 65.13 O ATOM 389 OE2 GLU A 27 -13.685 -9.096 18.654 1.00 64.23 O1- ATOM 0 H GLU A 27 -11.540 -8.223 14.215 1.00 12.13 H new ATOM 0 HA GLU A 27 -11.897 -5.807 15.779 1.00 20.51 H new ATOM 0 HB2 GLU A 27 -13.230 -7.711 16.373 1.00 71.14 H new ATOM 0 HB3 GLU A 27 -11.844 -8.784 16.363 1.00 71.14 H new ATOM 0 HG2 GLU A 27 -11.087 -8.072 18.434 1.00 52.10 H new ATOM 0 HG3 GLU A 27 -11.798 -6.479 18.276 1.00 52.10 H new ATOM 396 N LYS A 28 -9.109 -7.549 15.850 1.00 13.41 N ATOM 397 CA LYS A 28 -7.711 -7.517 16.266 1.00 75.42 C ATOM 398 C LYS A 28 -6.960 -6.392 15.562 1.00 11.53 C ATOM 399 O LYS A 28 -6.109 -5.733 16.158 1.00 51.34 O ATOM 400 CB LYS A 28 -7.038 -8.859 15.969 1.00 40.34 C ATOM 401 CG LYS A 28 -7.021 -9.217 14.494 1.00 71.24 C ATOM 402 CD LYS A 28 -5.736 -8.760 13.823 1.00 62.53 C ATOM 403 CE LYS A 28 -5.031 -9.914 13.125 1.00 52.04 C ATOM 404 NZ LYS A 28 -5.327 -9.943 11.666 1.00 2.51 N1+ ATOM 0 H LYS A 28 -9.350 -8.334 15.245 1.00 13.41 H new ATOM 0 HA LYS A 28 -7.681 -7.333 17.340 1.00 75.42 H new ATOM 0 HB2 LYS A 28 -6.013 -8.832 16.340 1.00 40.34 H new ATOM 0 HB3 LYS A 28 -7.555 -9.645 16.519 1.00 40.34 H new ATOM 0 HG2 LYS A 28 -7.128 -10.296 14.379 1.00 71.24 H new ATOM 0 HG3 LYS A 28 -7.875 -8.757 13.997 1.00 71.24 H new ATOM 0 HD2 LYS A 28 -5.961 -7.978 13.098 1.00 62.53 H new ATOM 0 HD3 LYS A 28 -5.071 -8.323 14.568 1.00 62.53 H new ATOM 0 HE2 LYS A 28 -3.955 -9.827 13.276 1.00 52.04 H new ATOM 0 HE3 LYS A 28 -5.341 -10.856 13.577 1.00 52.04 H new ATOM 0 HZ1 LYS A 28 -5.510 -10.923 11.368 1.00 2.51 H new ATOM 0 HZ2 LYS A 28 -6.165 -9.359 11.470 1.00 2.51 H new ATOM 0 HZ3 LYS A 28 -4.513 -9.567 11.139 1.00 2.51 H new ATOM 418 N VAL A 29 -7.282 -6.177 14.291 1.00 20.31 N ATOM 419 CA VAL A 29 -6.639 -5.130 13.506 1.00 31.12 C ATOM 420 C VAL A 29 -6.798 -3.768 14.172 1.00 21.11 C ATOM 421 O VAL A 29 -6.008 -2.853 13.937 1.00 45.34 O ATOM 422 CB VAL A 29 -7.215 -5.063 12.080 1.00 31.52 C ATOM 423 CG1 VAL A 29 -8.590 -4.412 12.090 1.00 21.12 C ATOM 424 CG2 VAL A 29 -6.268 -4.312 11.156 1.00 22.55 C ATOM 0 H VAL A 29 -7.985 -6.714 13.783 1.00 20.31 H new ATOM 0 HA VAL A 29 -5.580 -5.382 13.450 1.00 31.12 H new ATOM 0 HB VAL A 29 -7.323 -6.080 11.703 1.00 31.52 H new ATOM 0 HG11 VAL A 29 -8.982 -4.373 11.074 1.00 21.12 H new ATOM 0 HG12 VAL A 29 -9.264 -4.996 12.717 1.00 21.12 H new ATOM 0 HG13 VAL A 29 -8.511 -3.400 12.487 1.00 21.12 H new ATOM 0 HG21 VAL A 29 -6.692 -4.275 10.153 1.00 22.55 H new ATOM 0 HG22 VAL A 29 -6.126 -3.297 11.528 1.00 22.55 H new ATOM 0 HG23 VAL A 29 -5.307 -4.825 11.125 1.00 22.55 H new ATOM 434 N PHE A 30 -7.825 -3.639 15.004 1.00 40.52 N ATOM 435 CA PHE A 30 -8.090 -2.388 15.705 1.00 51.54 C ATOM 436 C PHE A 30 -7.133 -2.210 16.880 1.00 75.41 C ATOM 437 O PHE A 30 -6.887 -1.091 17.332 1.00 44.42 O ATOM 438 CB PHE A 30 -9.537 -2.352 16.201 1.00 13.42 C ATOM 439 CG PHE A 30 -10.503 -1.799 15.193 1.00 71.25 C ATOM 440 CD1 PHE A 30 -10.365 -0.504 14.719 1.00 40.22 C ATOM 441 CD2 PHE A 30 -11.550 -2.573 14.719 1.00 12.40 C ATOM 442 CE1 PHE A 30 -11.252 0.007 13.791 1.00 13.41 C ATOM 443 CE2 PHE A 30 -12.439 -2.067 13.791 1.00 65.12 C ATOM 444 CZ PHE A 30 -12.291 -0.775 13.327 1.00 53.43 C ATOM 0 H PHE A 30 -8.488 -4.386 15.210 1.00 40.52 H new ATOM 0 HA PHE A 30 -7.934 -1.568 15.004 1.00 51.54 H new ATOM 0 HB2 PHE A 30 -9.845 -3.362 16.471 1.00 13.42 H new ATOM 0 HB3 PHE A 30 -9.587 -1.750 17.108 1.00 13.42 H new ATOM 0 HD1 PHE A 30 -9.555 0.113 15.079 1.00 40.22 H new ATOM 0 HD2 PHE A 30 -11.672 -3.584 15.079 1.00 12.40 H new ATOM 0 HE1 PHE A 30 -11.133 1.017 13.429 1.00 13.41 H new ATOM 0 HE2 PHE A 30 -13.250 -2.682 13.428 1.00 65.12 H new ATOM 0 HZ PHE A 30 -12.986 -0.377 12.603 1.00 53.43 H new ATOM 454 N LYS A 31 -6.598 -3.322 17.373 1.00 50.12 N ATOM 455 CA LYS A 31 -5.668 -3.292 18.495 1.00 43.21 C ATOM 456 C LYS A 31 -4.348 -2.640 18.091 1.00 22.14 C ATOM 457 O LYS A 31 -3.938 -1.637 18.674 1.00 12.10 O ATOM 458 CB LYS A 31 -5.411 -4.710 19.010 1.00 74.23 C ATOM 459 CG LYS A 31 -6.673 -5.543 19.151 1.00 72.11 C ATOM 460 CD LYS A 31 -6.361 -6.951 19.632 1.00 23.52 C ATOM 461 CE LYS A 31 -7.592 -7.625 20.217 1.00 2.31 C ATOM 462 NZ LYS A 31 -7.446 -9.106 20.260 1.00 3.21 N1+ ATOM 0 H LYS A 31 -6.793 -4.256 17.012 1.00 50.12 H new ATOM 0 HA LYS A 31 -6.118 -2.699 19.291 1.00 43.21 H new ATOM 0 HB2 LYS A 31 -4.726 -5.216 18.330 1.00 74.23 H new ATOM 0 HB3 LYS A 31 -4.914 -4.652 19.978 1.00 74.23 H new ATOM 0 HG2 LYS A 31 -7.352 -5.060 19.853 1.00 72.11 H new ATOM 0 HG3 LYS A 31 -7.188 -5.591 18.191 1.00 72.11 H new ATOM 0 HD2 LYS A 31 -5.980 -7.545 18.801 1.00 23.52 H new ATOM 0 HD3 LYS A 31 -5.573 -6.914 20.384 1.00 23.52 H new ATOM 0 HE2 LYS A 31 -7.768 -7.248 21.225 1.00 2.31 H new ATOM 0 HE3 LYS A 31 -8.467 -7.363 19.621 1.00 2.31 H new ATOM 0 HZ1 LYS A 31 -8.306 -9.528 20.665 1.00 3.21 H new ATOM 0 HZ2 LYS A 31 -7.303 -9.469 19.296 1.00 3.21 H new ATOM 0 HZ3 LYS A 31 -6.627 -9.357 20.849 1.00 3.21 H new ATOM 476 N GLN A 32 -3.691 -3.217 17.090 1.00 74.44 N ATOM 477 CA GLN A 32 -2.420 -2.691 16.609 1.00 71.41 C ATOM 478 C GLN A 32 -2.607 -1.326 15.953 1.00 34.53 C ATOM 479 O GLN A 32 -1.650 -0.573 15.778 1.00 74.42 O ATOM 480 CB GLN A 32 -1.785 -3.663 15.613 1.00 63.33 C ATOM 481 CG GLN A 32 -0.264 -3.634 15.619 1.00 50.55 C ATOM 482 CD GLN A 32 0.338 -4.407 14.463 1.00 32.25 C ATOM 483 OE1 GLN A 32 -0.376 -4.879 13.578 1.00 41.13 O ATOM 484 NE2 GLN A 32 1.659 -4.539 14.464 1.00 41.40 N ATOM 0 H GLN A 32 -4.018 -4.048 16.597 1.00 74.44 H new ATOM 0 HA GLN A 32 -1.758 -2.575 17.467 1.00 71.41 H new ATOM 0 HB2 GLN A 32 -2.122 -4.674 15.840 1.00 63.33 H new ATOM 0 HB3 GLN A 32 -2.141 -3.426 14.610 1.00 63.33 H new ATOM 0 HG2 GLN A 32 0.076 -2.599 15.576 1.00 50.55 H new ATOM 0 HG3 GLN A 32 0.100 -4.050 16.558 1.00 50.55 H new ATOM 0 HE21 GLN A 32 2.212 -4.131 15.218 1.00 41.40 H new ATOM 0 HE22 GLN A 32 2.121 -5.048 13.711 1.00 41.40 H new ATOM 493 N TYR A 33 -3.848 -1.014 15.593 1.00 74.02 N ATOM 494 CA TYR A 33 -4.161 0.258 14.955 1.00 35.31 C ATOM 495 C TYR A 33 -4.374 1.353 15.997 1.00 72.35 C ATOM 496 O TYR A 33 -3.789 2.433 15.909 1.00 4.44 O ATOM 497 CB TYR A 33 -5.409 0.121 14.081 1.00 61.32 C ATOM 498 CG TYR A 33 -5.108 -0.279 12.655 1.00 42.35 C ATOM 499 CD1 TYR A 33 -4.162 -1.258 12.372 1.00 32.34 C ATOM 500 CD2 TYR A 33 -5.769 0.320 11.589 1.00 31.34 C ATOM 501 CE1 TYR A 33 -3.883 -1.627 11.070 1.00 21.04 C ATOM 502 CE2 TYR A 33 -5.496 -0.044 10.285 1.00 31.12 C ATOM 503 CZ TYR A 33 -4.554 -1.018 10.031 1.00 64.22 C ATOM 504 OH TYR A 33 -4.279 -1.382 8.732 1.00 14.15 O ATOM 0 H TYR A 33 -4.653 -1.625 15.733 1.00 74.02 H new ATOM 0 HA TYR A 33 -3.315 0.538 14.328 1.00 35.31 H new ATOM 0 HB2 TYR A 33 -6.074 -0.620 14.525 1.00 61.32 H new ATOM 0 HB3 TYR A 33 -5.946 1.069 14.078 1.00 61.32 H new ATOM 0 HD1 TYR A 33 -3.636 -1.738 13.184 1.00 32.34 H new ATOM 0 HD2 TYR A 33 -6.508 1.083 11.784 1.00 31.34 H new ATOM 0 HE1 TYR A 33 -3.144 -2.388 10.867 1.00 21.04 H new ATOM 0 HE2 TYR A 33 -6.018 0.432 9.468 1.00 31.12 H new ATOM 0 HH TYR A 33 -4.838 -0.859 8.120 1.00 14.15 H new ATOM 514 N PHE A 34 -5.217 1.064 16.984 1.00 54.12 N ATOM 515 CA PHE A 34 -5.509 2.023 18.043 1.00 70.20 C ATOM 516 C PHE A 34 -4.234 2.431 18.774 1.00 12.23 C ATOM 517 O PHE A 34 -4.157 3.513 19.355 1.00 4.21 O ATOM 518 CB PHE A 34 -6.511 1.428 19.035 1.00 75.32 C ATOM 519 CG PHE A 34 -7.941 1.743 18.705 1.00 40.04 C ATOM 520 CD1 PHE A 34 -8.873 0.729 18.562 1.00 71.45 C ATOM 521 CD2 PHE A 34 -8.355 3.056 18.535 1.00 24.52 C ATOM 522 CE1 PHE A 34 -10.191 1.015 18.258 1.00 2.34 C ATOM 523 CE2 PHE A 34 -9.671 3.348 18.232 1.00 73.32 C ATOM 524 CZ PHE A 34 -10.590 2.327 18.092 1.00 32.30 C ATOM 0 H PHE A 34 -5.709 0.175 17.072 1.00 54.12 H new ATOM 0 HA PHE A 34 -5.944 2.911 17.585 1.00 70.20 H new ATOM 0 HB2 PHE A 34 -6.383 0.346 19.063 1.00 75.32 H new ATOM 0 HB3 PHE A 34 -6.286 1.802 20.034 1.00 75.32 H new ATOM 0 HD1 PHE A 34 -8.566 -0.299 18.690 1.00 71.45 H new ATOM 0 HD2 PHE A 34 -7.641 3.859 18.641 1.00 24.52 H new ATOM 0 HE1 PHE A 34 -10.907 0.214 18.150 1.00 2.34 H new ATOM 0 HE2 PHE A 34 -9.981 4.375 18.105 1.00 73.32 H new ATOM 0 HZ PHE A 34 -11.619 2.554 17.853 1.00 32.30 H new ATOM 534 N ASN A 35 -3.233 1.557 18.741 1.00 74.45 N ATOM 535 CA ASN A 35 -1.960 1.825 19.400 1.00 21.43 C ATOM 536 C ASN A 35 -1.314 3.088 18.841 1.00 11.32 C ATOM 537 O ASN A 35 -0.464 3.702 19.488 1.00 50.20 O ATOM 538 CB ASN A 35 -1.014 0.635 19.230 1.00 33.32 C ATOM 539 CG ASN A 35 0.101 0.632 20.258 1.00 52.43 C ATOM 540 OD1 ASN A 35 1.279 0.552 19.912 1.00 61.33 O ATOM 541 ND2 ASN A 35 -0.268 0.719 21.531 1.00 62.23 N ATOM 0 H ASN A 35 -3.279 0.656 18.264 1.00 74.45 H new ATOM 0 HA ASN A 35 -2.153 1.977 20.462 1.00 21.43 H new ATOM 0 HB2 ASN A 35 -1.582 -0.292 19.311 1.00 33.32 H new ATOM 0 HB3 ASN A 35 -0.582 0.658 18.229 1.00 33.32 H new ATOM 0 HD21 ASN A 35 0.438 0.721 22.268 1.00 62.23 H new ATOM 0 HD22 ASN A 35 -1.257 0.784 21.772 1.00 62.23 H new ATOM 548 N ASP A 36 -1.722 3.472 17.637 1.00 62.32 N ATOM 549 CA ASP A 36 -1.184 4.664 16.991 1.00 21.14 C ATOM 550 C ASP A 36 -1.748 5.929 17.628 1.00 22.02 C ATOM 551 O ASP A 36 -1.018 6.885 17.885 1.00 2.42 O ATOM 552 CB ASP A 36 -1.502 4.646 15.494 1.00 61.34 C ATOM 553 CG ASP A 36 -0.595 5.564 14.700 1.00 0.33 C ATOM 554 OD1 ASP A 36 0.575 5.192 14.471 1.00 64.02 O ATOM 555 OD2 ASP A 36 -1.056 6.656 14.304 1.00 65.12 O1- ATOM 0 H ASP A 36 -2.424 2.975 17.088 1.00 62.32 H new ATOM 0 HA ASP A 36 -0.102 4.663 17.125 1.00 21.14 H new ATOM 0 HB2 ASP A 36 -1.404 3.628 15.117 1.00 61.34 H new ATOM 0 HB3 ASP A 36 -2.539 4.944 15.342 1.00 61.34 H new ATOM 560 N ASN A 37 -3.054 5.928 17.879 1.00 4.40 N ATOM 561 CA ASN A 37 -3.717 7.076 18.485 1.00 42.21 C ATOM 562 C ASN A 37 -3.597 7.034 20.005 1.00 43.41 C ATOM 563 O ASN A 37 -3.736 8.054 20.678 1.00 10.41 O ATOM 564 CB ASN A 37 -5.191 7.114 18.079 1.00 32.10 C ATOM 565 CG ASN A 37 -5.409 6.653 16.650 1.00 30.40 C ATOM 566 OD1 ASN A 37 -5.517 5.343 16.462 1.00 14.11 O flip ATOM 567 ND2 ASN A 37 -5.480 7.465 15.729 1.00 74.31 N flip ATOM 0 H ASN A 37 -3.673 5.144 17.672 1.00 4.40 H new ATOM 0 HA ASN A 37 -3.225 7.979 18.125 1.00 42.21 H new ATOM 0 HB2 ASN A 37 -5.767 6.481 18.754 1.00 32.10 H new ATOM 0 HB3 ASN A 37 -5.570 8.130 18.192 1.00 32.10 H new ATOM 0 HD21 ASN A 37 -5.391 8.463 15.921 1.00 74.31 H new ATOM 0 HD22 ASN A 37 -5.628 7.141 14.773 1.00 74.31 H new ATOM 574 N GLY A 38 -3.339 5.844 20.541 1.00 50.50 N ATOM 575 CA GLY A 38 -3.204 5.691 21.978 1.00 45.35 C ATOM 576 C GLY A 38 -4.542 5.706 22.690 1.00 30.52 C ATOM 577 O GLY A 38 -4.608 5.933 23.898 1.00 75.43 O ATOM 0 H GLY A 38 -3.221 4.984 20.006 1.00 50.50 H new ATOM 0 HA2 GLY A 38 -2.691 4.754 22.194 1.00 45.35 H new ATOM 0 HA3 GLY A 38 -2.579 6.494 22.369 1.00 45.35 H new ATOM 581 N LEU A 39 -5.613 5.465 21.941 1.00 25.11 N ATOM 582 CA LEU A 39 -6.956 5.454 22.507 1.00 40.11 C ATOM 583 C LEU A 39 -7.599 4.079 22.356 1.00 75.11 C ATOM 584 O LEU A 39 -7.045 3.192 21.706 1.00 62.22 O ATOM 585 CB LEU A 39 -7.827 6.514 21.828 1.00 53.20 C ATOM 586 CG LEU A 39 -7.765 7.918 22.430 1.00 5.44 C ATOM 587 CD1 LEU A 39 -6.506 8.639 21.974 1.00 62.31 C ATOM 588 CD2 LEU A 39 -9.005 8.715 22.051 1.00 34.32 C ATOM 0 H LEU A 39 -5.576 5.275 20.940 1.00 25.11 H new ATOM 0 HA LEU A 39 -6.877 5.684 23.570 1.00 40.11 H new ATOM 0 HB2 LEU A 39 -7.537 6.577 20.779 1.00 53.20 H new ATOM 0 HB3 LEU A 39 -8.863 6.175 21.853 1.00 53.20 H new ATOM 0 HG LEU A 39 -7.733 7.827 23.516 1.00 5.44 H new ATOM 0 HD11 LEU A 39 -6.479 9.637 22.412 1.00 62.31 H new ATOM 0 HD12 LEU A 39 -5.629 8.078 22.295 1.00 62.31 H new ATOM 0 HD13 LEU A 39 -6.507 8.720 20.887 1.00 62.31 H new ATOM 0 HD21 LEU A 39 -8.944 9.712 22.488 1.00 34.32 H new ATOM 0 HD22 LEU A 39 -9.067 8.797 20.966 1.00 34.32 H new ATOM 0 HD23 LEU A 39 -9.893 8.207 22.428 1.00 34.32 H new ATOM 600 N ASP A 40 -8.771 3.910 22.958 1.00 43.32 N ATOM 601 CA ASP A 40 -9.491 2.644 22.888 1.00 44.34 C ATOM 602 C ASP A 40 -10.993 2.879 22.762 1.00 52.01 C ATOM 603 O ASP A 40 -11.500 3.936 23.138 1.00 74.15 O ATOM 604 CB ASP A 40 -9.198 1.796 24.126 1.00 71.15 C ATOM 605 CG ASP A 40 -9.176 2.619 25.400 1.00 11.14 C ATOM 606 OD1 ASP A 40 -8.082 2.793 25.976 1.00 71.55 O ATOM 607 OD2 ASP A 40 -10.254 3.089 25.820 1.00 2.32 O1- ATOM 0 H ASP A 40 -9.243 4.634 23.500 1.00 43.32 H new ATOM 0 HA ASP A 40 -9.149 2.109 22.002 1.00 44.34 H new ATOM 0 HB2 ASP A 40 -9.953 1.015 24.215 1.00 71.15 H new ATOM 0 HB3 ASP A 40 -8.237 1.298 24.002 1.00 71.15 H new ATOM 612 N GLY A 41 -11.701 1.886 22.231 1.00 70.31 N ATOM 613 CA GLY A 41 -13.138 2.006 22.065 1.00 3.21 C ATOM 614 C GLY A 41 -13.764 0.740 21.517 1.00 41.40 C ATOM 615 O GLY A 41 -13.196 -0.344 21.637 1.00 24.11 O ATOM 0 H GLY A 41 -11.305 1.001 21.913 1.00 70.31 H new ATOM 0 HA2 GLY A 41 -13.593 2.247 23.026 1.00 3.21 H new ATOM 0 HA3 GLY A 41 -13.355 2.836 21.393 1.00 3.21 H new ATOM 619 N GLU A 42 -14.941 0.877 20.913 1.00 65.25 N ATOM 620 CA GLU A 42 -15.647 -0.266 20.346 1.00 61.41 C ATOM 621 C GLU A 42 -15.812 -0.111 18.837 1.00 72.24 C ATOM 622 O GLU A 42 -15.779 1.002 18.310 1.00 50.54 O ATOM 623 CB GLU A 42 -17.018 -0.426 21.006 1.00 41.45 C ATOM 624 CG GLU A 42 -16.948 -0.923 22.441 1.00 12.05 C ATOM 625 CD GLU A 42 -17.475 -2.336 22.595 1.00 53.55 C ATOM 626 OE1 GLU A 42 -16.669 -3.238 22.909 1.00 75.21 O ATOM 627 OE2 GLU A 42 -18.691 -2.542 22.402 1.00 40.42 O1- ATOM 0 H GLU A 42 -15.425 1.768 20.804 1.00 65.25 H new ATOM 0 HA GLU A 42 -15.052 -1.159 20.539 1.00 61.41 H new ATOM 0 HB2 GLU A 42 -17.535 0.533 20.987 1.00 41.45 H new ATOM 0 HB3 GLU A 42 -17.616 -1.122 20.418 1.00 41.45 H new ATOM 0 HG2 GLU A 42 -15.914 -0.885 22.785 1.00 12.05 H new ATOM 0 HG3 GLU A 42 -17.522 -0.253 23.082 1.00 12.05 H new ATOM 634 N TRP A 43 -15.990 -1.233 18.149 1.00 2.13 N ATOM 635 CA TRP A 43 -16.159 -1.221 16.700 1.00 32.13 C ATOM 636 C TRP A 43 -17.393 -2.018 16.291 1.00 65.54 C ATOM 637 O TRP A 43 -17.636 -3.113 16.801 1.00 34.44 O ATOM 638 CB TRP A 43 -14.917 -1.795 16.017 1.00 2.11 C ATOM 639 CG TRP A 43 -14.827 -3.289 16.103 1.00 72.11 C ATOM 640 CD1 TRP A 43 -14.507 -4.028 17.206 1.00 11.22 C ATOM 641 CD2 TRP A 43 -15.058 -4.224 15.044 1.00 31.04 C ATOM 642 NE1 TRP A 43 -14.525 -5.366 16.897 1.00 34.11 N ATOM 643 CE2 TRP A 43 -14.862 -5.514 15.577 1.00 63.20 C ATOM 644 CE3 TRP A 43 -15.414 -4.099 13.699 1.00 0.43 C ATOM 645 CZ2 TRP A 43 -15.007 -6.666 14.810 1.00 22.25 C ATOM 646 CZ3 TRP A 43 -15.558 -5.243 12.939 1.00 32.11 C ATOM 647 CH2 TRP A 43 -15.356 -6.513 13.495 1.00 52.11 C ATOM 0 H TRP A 43 -16.021 -2.161 18.570 1.00 2.13 H new ATOM 0 HA TRP A 43 -16.294 -0.187 16.382 1.00 32.13 H new ATOM 0 HB2 TRP A 43 -14.918 -1.498 14.968 1.00 2.11 H new ATOM 0 HB3 TRP A 43 -14.027 -1.358 16.471 1.00 2.11 H new ATOM 0 HD1 TRP A 43 -14.274 -3.620 18.178 1.00 11.22 H new ATOM 0 HE1 TRP A 43 -14.321 -6.127 17.545 1.00 34.11 H new ATOM 0 HE3 TRP A 43 -15.574 -3.125 13.261 1.00 0.43 H new ATOM 0 HZ2 TRP A 43 -14.850 -7.646 15.237 1.00 22.25 H new ATOM 0 HZ3 TRP A 43 -15.831 -5.157 11.898 1.00 32.11 H new ATOM 0 HH2 TRP A 43 -15.478 -7.388 12.874 1.00 52.11 H new ATOM 658 N THR A 44 -18.171 -1.463 15.367 1.00 35.22 N ATOM 659 CA THR A 44 -19.381 -2.121 14.890 1.00 12.12 C ATOM 660 C THR A 44 -19.072 -3.076 13.742 1.00 1.10 C ATOM 661 O THR A 44 -18.027 -2.969 13.100 1.00 62.10 O ATOM 662 CB THR A 44 -20.431 -1.096 14.422 1.00 1.54 C ATOM 663 OG1 THR A 44 -20.450 0.026 15.311 1.00 5.13 O ATOM 664 CG2 THR A 44 -21.814 -1.726 14.362 1.00 1.40 C ATOM 0 H THR A 44 -17.984 -0.559 14.934 1.00 35.22 H new ATOM 0 HA THR A 44 -19.785 -2.686 15.730 1.00 12.12 H new ATOM 0 HB THR A 44 -20.159 -0.761 13.421 1.00 1.54 H new ATOM 0 HG1 THR A 44 -20.516 0.854 14.791 1.00 5.13 H new ATOM 0 HG21 THR A 44 -22.538 -0.983 14.029 1.00 1.40 H new ATOM 0 HG22 THR A 44 -21.803 -2.561 13.662 1.00 1.40 H new ATOM 0 HG23 THR A 44 -22.093 -2.086 15.352 1.00 1.40 H new ATOM 672 N TYR A 45 -19.985 -4.006 13.490 1.00 71.21 N ATOM 673 CA TYR A 45 -19.809 -4.981 12.421 1.00 50.22 C ATOM 674 C TYR A 45 -21.007 -4.975 11.476 1.00 11.11 C ATOM 675 O TYR A 45 -22.037 -5.586 11.759 1.00 32.41 O ATOM 676 CB TYR A 45 -19.611 -6.380 13.005 1.00 42.23 C ATOM 677 CG TYR A 45 -20.503 -6.673 14.190 1.00 1.03 C ATOM 678 CD1 TYR A 45 -21.717 -7.330 14.027 1.00 2.14 C ATOM 679 CD2 TYR A 45 -20.133 -6.291 15.474 1.00 73.12 C ATOM 680 CE1 TYR A 45 -22.534 -7.599 15.107 1.00 22.15 C ATOM 681 CE2 TYR A 45 -20.944 -6.557 16.560 1.00 63.35 C ATOM 682 CZ TYR A 45 -22.144 -7.211 16.371 1.00 2.03 C ATOM 683 OH TYR A 45 -22.956 -7.476 17.450 1.00 74.15 O ATOM 0 H TYR A 45 -20.856 -4.106 14.012 1.00 71.21 H new ATOM 0 HA TYR A 45 -18.921 -4.704 11.853 1.00 50.22 H new ATOM 0 HB2 TYR A 45 -19.800 -7.120 12.227 1.00 42.23 H new ATOM 0 HB3 TYR A 45 -18.570 -6.494 13.307 1.00 42.23 H new ATOM 0 HD1 TYR A 45 -22.027 -7.635 13.038 1.00 2.14 H new ATOM 0 HD2 TYR A 45 -19.195 -5.777 15.625 1.00 73.12 H new ATOM 0 HE1 TYR A 45 -23.474 -8.111 14.962 1.00 22.15 H new ATOM 0 HE2 TYR A 45 -20.640 -6.255 17.551 1.00 63.35 H new ATOM 0 HH TYR A 45 -22.534 -7.138 18.268 1.00 74.15 H new ATOM 693 N ASP A 46 -20.862 -4.282 10.352 1.00 55.01 N ATOM 694 CA ASP A 46 -21.930 -4.198 9.363 1.00 30.22 C ATOM 695 C ASP A 46 -21.507 -4.848 8.050 1.00 24.40 C ATOM 696 O ASP A 46 -20.932 -4.196 7.179 1.00 75.35 O ATOM 697 CB ASP A 46 -22.317 -2.737 9.122 1.00 4.11 C ATOM 698 CG ASP A 46 -22.255 -1.906 10.388 1.00 63.30 C ATOM 699 OD1 ASP A 46 -21.669 -0.803 10.346 1.00 43.02 O ATOM 700 OD2 ASP A 46 -22.794 -2.356 11.420 1.00 32.51 O1- ATOM 0 H ASP A 46 -20.015 -3.770 10.103 1.00 55.01 H new ATOM 0 HA ASP A 46 -22.795 -4.736 9.752 1.00 30.22 H new ATOM 0 HB2 ASP A 46 -21.651 -2.306 8.375 1.00 4.11 H new ATOM 0 HB3 ASP A 46 -23.326 -2.694 8.712 1.00 4.11 H new ATOM 705 N ASP A 47 -21.798 -6.137 7.915 1.00 64.35 N ATOM 706 CA ASP A 47 -21.448 -6.878 6.707 1.00 64.05 C ATOM 707 C ASP A 47 -22.398 -6.534 5.565 1.00 73.54 C ATOM 708 O ASP A 47 -22.049 -6.667 4.392 1.00 11.45 O ATOM 709 CB ASP A 47 -21.481 -8.383 6.979 1.00 74.42 C ATOM 710 CG ASP A 47 -20.287 -9.104 6.384 1.00 32.32 C ATOM 711 OD1 ASP A 47 -20.408 -9.621 5.253 1.00 63.11 O ATOM 712 OD2 ASP A 47 -19.231 -9.151 7.049 1.00 50.20 O1- ATOM 0 H ASP A 47 -22.275 -6.691 8.626 1.00 64.35 H new ATOM 0 HA ASP A 47 -20.438 -6.592 6.414 1.00 64.05 H new ATOM 0 HB2 ASP A 47 -21.506 -8.555 8.055 1.00 74.42 H new ATOM 0 HB3 ASP A 47 -22.398 -8.804 6.567 1.00 74.42 H new ATOM 717 N ALA A 48 -23.601 -6.092 5.916 1.00 23.23 N ATOM 718 CA ALA A 48 -24.601 -5.728 4.919 1.00 0.22 C ATOM 719 C ALA A 48 -24.057 -4.682 3.951 1.00 50.12 C ATOM 720 O ALA A 48 -24.460 -4.627 2.789 1.00 14.31 O ATOM 721 CB ALA A 48 -25.861 -5.214 5.600 1.00 22.11 C ATOM 0 H ALA A 48 -23.907 -5.977 6.882 1.00 23.23 H new ATOM 0 HA ALA A 48 -24.848 -6.621 4.346 1.00 0.22 H new ATOM 0 HB1 ALA A 48 -26.599 -4.946 4.844 1.00 22.11 H new ATOM 0 HB2 ALA A 48 -26.269 -5.992 6.246 1.00 22.11 H new ATOM 0 HB3 ALA A 48 -25.619 -4.336 6.198 1.00 22.11 H new ATOM 727 N THR A 49 -23.139 -3.852 4.437 1.00 50.11 N ATOM 728 CA THR A 49 -22.541 -2.808 3.616 1.00 53.35 C ATOM 729 C THR A 49 -21.019 -2.902 3.629 1.00 32.51 C ATOM 730 O THR A 49 -20.335 -2.161 2.923 1.00 1.35 O ATOM 731 CB THR A 49 -22.962 -1.406 4.096 1.00 71.34 C ATOM 732 OG1 THR A 49 -22.163 -1.013 5.218 1.00 40.24 O ATOM 733 CG2 THR A 49 -24.433 -1.385 4.481 1.00 70.23 C ATOM 0 H THR A 49 -22.794 -3.883 5.396 1.00 50.11 H new ATOM 0 HA THR A 49 -22.903 -2.960 2.599 1.00 53.35 H new ATOM 0 HB THR A 49 -22.808 -0.703 3.277 1.00 71.34 H new ATOM 0 HG1 THR A 49 -22.435 -0.120 5.517 1.00 40.24 H new ATOM 0 HG21 THR A 49 -24.707 -0.385 4.817 1.00 70.23 H new ATOM 0 HG22 THR A 49 -25.039 -1.657 3.617 1.00 70.23 H new ATOM 0 HG23 THR A 49 -24.609 -2.099 5.286 1.00 70.23 H new ATOM 741 N LYS A 50 -20.495 -3.818 4.435 1.00 1.54 N ATOM 742 CA LYS A 50 -19.053 -4.011 4.540 1.00 53.32 C ATOM 743 C LYS A 50 -18.376 -2.765 5.101 1.00 12.34 C ATOM 744 O LYS A 50 -17.401 -2.268 4.537 1.00 63.21 O ATOM 745 CB LYS A 50 -18.463 -4.351 3.169 1.00 21.43 C ATOM 746 CG LYS A 50 -19.201 -5.467 2.449 1.00 41.35 C ATOM 747 CD LYS A 50 -20.127 -4.920 1.375 1.00 45.41 C ATOM 748 CE LYS A 50 -20.401 -5.956 0.296 1.00 51.13 C ATOM 749 NZ LYS A 50 -21.397 -5.471 -0.699 1.00 23.15 N1+ ATOM 0 H LYS A 50 -21.047 -4.439 5.026 1.00 1.54 H new ATOM 0 HA LYS A 50 -18.871 -4.840 5.224 1.00 53.32 H new ATOM 0 HB2 LYS A 50 -18.476 -3.457 2.545 1.00 21.43 H new ATOM 0 HB3 LYS A 50 -17.419 -4.638 3.293 1.00 21.43 H new ATOM 0 HG2 LYS A 50 -18.480 -6.149 1.997 1.00 41.35 H new ATOM 0 HG3 LYS A 50 -19.779 -6.046 3.169 1.00 41.35 H new ATOM 0 HD2 LYS A 50 -21.068 -4.608 1.829 1.00 45.41 H new ATOM 0 HD3 LYS A 50 -19.680 -4.033 0.925 1.00 45.41 H new ATOM 0 HE2 LYS A 50 -19.470 -6.204 -0.214 1.00 51.13 H new ATOM 0 HE3 LYS A 50 -20.766 -6.873 0.758 1.00 51.13 H new ATOM 0 HZ1 LYS A 50 -21.556 -6.206 -1.417 1.00 23.15 H new ATOM 0 HZ2 LYS A 50 -22.294 -5.258 -0.217 1.00 23.15 H new ATOM 0 HZ3 LYS A 50 -21.038 -4.610 -1.158 1.00 23.15 H new ATOM 763 N THR A 51 -18.898 -2.265 6.217 1.00 31.20 N ATOM 764 CA THR A 51 -18.344 -1.077 6.855 1.00 61.12 C ATOM 765 C THR A 51 -18.489 -1.149 8.371 1.00 62.14 C ATOM 766 O THR A 51 -19.504 -1.621 8.886 1.00 73.43 O ATOM 767 CB THR A 51 -19.029 0.206 6.345 1.00 32.52 C ATOM 768 OG1 THR A 51 -18.708 0.417 4.966 1.00 53.45 O ATOM 769 CG2 THR A 51 -18.595 1.412 7.163 1.00 12.04 C ATOM 0 H THR A 51 -19.704 -2.665 6.698 1.00 31.20 H new ATOM 0 HA THR A 51 -17.286 -1.043 6.595 1.00 61.12 H new ATOM 0 HB THR A 51 -20.107 0.084 6.452 1.00 32.52 H new ATOM 0 HG1 THR A 51 -19.148 1.233 4.649 1.00 53.45 H new ATOM 0 HG21 THR A 51 -19.091 2.306 6.785 1.00 12.04 H new ATOM 0 HG22 THR A 51 -18.867 1.260 8.207 1.00 12.04 H new ATOM 0 HG23 THR A 51 -17.515 1.536 7.084 1.00 12.04 H new ATOM 777 N PHE A 52 -17.471 -0.676 9.081 1.00 14.34 N ATOM 778 CA PHE A 52 -17.485 -0.688 10.539 1.00 35.52 C ATOM 779 C PHE A 52 -17.473 0.734 11.094 1.00 4.13 C ATOM 780 O PHE A 52 -16.594 1.533 10.766 1.00 71.20 O ATOM 781 CB PHE A 52 -16.284 -1.468 11.076 1.00 0.25 C ATOM 782 CG PHE A 52 -16.088 -2.800 10.411 1.00 60.12 C ATOM 783 CD1 PHE A 52 -17.164 -3.646 10.196 1.00 10.24 C ATOM 784 CD2 PHE A 52 -14.828 -3.206 10.001 1.00 61.13 C ATOM 785 CE1 PHE A 52 -16.987 -4.873 9.584 1.00 62.42 C ATOM 786 CE2 PHE A 52 -14.646 -4.431 9.388 1.00 33.12 C ATOM 787 CZ PHE A 52 -15.725 -5.266 9.180 1.00 13.01 C ATOM 0 H PHE A 52 -16.626 -0.279 8.671 1.00 14.34 H new ATOM 0 HA PHE A 52 -18.402 -1.179 10.865 1.00 35.52 H new ATOM 0 HB2 PHE A 52 -15.383 -0.869 10.944 1.00 0.25 H new ATOM 0 HB3 PHE A 52 -16.410 -1.621 12.148 1.00 0.25 H new ATOM 0 HD1 PHE A 52 -18.152 -3.344 10.510 1.00 10.24 H new ATOM 0 HD2 PHE A 52 -13.979 -2.558 10.162 1.00 61.13 H new ATOM 0 HE1 PHE A 52 -17.834 -5.524 9.422 1.00 62.42 H new ATOM 0 HE2 PHE A 52 -13.659 -4.735 9.072 1.00 33.12 H new ATOM 0 HZ PHE A 52 -15.584 -6.224 8.703 1.00 13.01 H new ATOM 797 N THR A 53 -18.453 1.043 11.937 1.00 25.50 N ATOM 798 CA THR A 53 -18.556 2.368 12.536 1.00 23.23 C ATOM 799 C THR A 53 -17.886 2.406 13.904 1.00 64.43 C ATOM 800 O THR A 53 -18.105 1.528 14.739 1.00 53.21 O ATOM 801 CB THR A 53 -20.026 2.803 12.685 1.00 3.34 C ATOM 802 OG1 THR A 53 -20.630 2.119 13.789 1.00 44.32 O ATOM 803 CG2 THR A 53 -20.808 2.514 11.413 1.00 1.21 C ATOM 0 H THR A 53 -19.187 0.394 12.220 1.00 25.50 H new ATOM 0 HA THR A 53 -18.046 3.059 11.865 1.00 23.23 H new ATOM 0 HB THR A 53 -20.047 3.877 12.869 1.00 3.34 H new ATOM 0 HG1 THR A 53 -21.564 2.402 13.878 1.00 44.32 H new ATOM 0 HG21 THR A 53 -21.843 2.830 11.543 1.00 1.21 H new ATOM 0 HG22 THR A 53 -20.364 3.060 10.581 1.00 1.21 H new ATOM 0 HG23 THR A 53 -20.778 1.445 11.203 1.00 1.21 H new ATOM 811 N VAL A 54 -17.067 3.429 14.129 1.00 50.04 N ATOM 812 CA VAL A 54 -16.365 3.583 15.397 1.00 0.11 C ATOM 813 C VAL A 54 -16.453 5.018 15.904 1.00 5.22 C ATOM 814 O VAL A 54 -16.461 5.967 15.118 1.00 64.20 O ATOM 815 CB VAL A 54 -14.882 3.185 15.270 1.00 41.40 C ATOM 816 CG1 VAL A 54 -14.166 3.364 16.600 1.00 55.03 C ATOM 817 CG2 VAL A 54 -14.757 1.751 14.776 1.00 22.45 C ATOM 0 H VAL A 54 -16.874 4.164 13.449 1.00 50.04 H new ATOM 0 HA VAL A 54 -16.852 2.918 16.111 1.00 0.11 H new ATOM 0 HB VAL A 54 -14.408 3.840 14.539 1.00 41.40 H new ATOM 0 HG11 VAL A 54 -13.120 3.078 16.491 1.00 55.03 H new ATOM 0 HG12 VAL A 54 -14.227 4.408 16.908 1.00 55.03 H new ATOM 0 HG13 VAL A 54 -14.638 2.735 17.355 1.00 55.03 H new ATOM 0 HG21 VAL A 54 -13.703 1.486 14.692 1.00 22.45 H new ATOM 0 HG22 VAL A 54 -15.245 1.079 15.482 1.00 22.45 H new ATOM 0 HG23 VAL A 54 -15.233 1.660 13.800 1.00 22.45 H new ATOM 827 N THR A 55 -16.518 5.172 17.223 1.00 24.12 N ATOM 828 CA THR A 55 -16.605 6.491 17.835 1.00 51.40 C ATOM 829 C THR A 55 -16.010 6.488 19.238 1.00 1.44 C ATOM 830 O THR A 55 -16.645 6.035 20.190 1.00 14.42 O ATOM 831 CB THR A 55 -18.065 6.980 17.910 1.00 32.05 C ATOM 832 OG1 THR A 55 -18.812 6.465 16.803 1.00 2.33 O ATOM 833 CG2 THR A 55 -18.128 8.500 17.907 1.00 20.14 C ATOM 0 H THR A 55 -16.512 4.398 17.888 1.00 24.12 H new ATOM 0 HA THR A 55 -16.033 7.170 17.203 1.00 51.40 H new ATOM 0 HB THR A 55 -18.499 6.616 18.841 1.00 32.05 H new ATOM 0 HG1 THR A 55 -19.739 6.779 16.859 1.00 2.33 H new ATOM 0 HG21 THR A 55 -19.168 8.821 17.961 1.00 20.14 H new ATOM 0 HG22 THR A 55 -17.584 8.888 18.768 1.00 20.14 H new ATOM 0 HG23 THR A 55 -17.677 8.881 16.991 1.00 20.14 H new ATOM 841 N GLU A 56 -14.787 6.995 19.358 1.00 31.22 N ATOM 842 CA GLU A 56 -14.106 7.048 20.646 1.00 32.51 C ATOM 843 C GLU A 56 -13.884 5.645 21.204 1.00 42.31 C ATOM 844 O GLU A 56 -14.344 5.321 22.297 1.00 65.50 O ATOM 845 CB GLU A 56 -14.917 7.881 21.642 1.00 43.41 C ATOM 846 CG GLU A 56 -14.065 8.567 22.698 1.00 11.32 C ATOM 847 CD GLU A 56 -14.826 8.822 23.985 1.00 22.31 C ATOM 848 OE1 GLU A 56 -16.069 8.925 23.928 1.00 40.24 O ATOM 849 OE2 GLU A 56 -14.178 8.919 25.048 1.00 43.53 O1- ATOM 0 H GLU A 56 -14.248 7.375 18.580 1.00 31.22 H new ATOM 0 HA GLU A 56 -13.134 7.518 20.494 1.00 32.51 H new ATOM 0 HB2 GLU A 56 -15.482 8.637 21.096 1.00 43.41 H new ATOM 0 HB3 GLU A 56 -15.643 7.236 22.136 1.00 43.41 H new ATOM 0 HG2 GLU A 56 -13.192 7.950 22.912 1.00 11.32 H new ATOM 0 HG3 GLU A 56 -13.697 9.514 22.304 1.00 11.32 H new TER 856 GLU A 56