USER MOD reduce.3.24.130724 H: found=0, std=0, add=499, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 501 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 Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 GLN : amide:sc= -3.21! C(o=-3.2!,f=-8.9!) USER MOD Single : A 17 GLN : amide:sc= -0.0328 X(o=-0.033,f=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 TYR OH : rot 180:sc= -1.61 USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 42 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 43 GLN : amide:sc= -2.54! C(o=-2.5!,f=-2.5!) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 ASN : amide:sc= -0.0107 X(o=-0.011,f=0) USER MOD Single : A 52 THR OG1 : rot 180:sc= 0 USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD Single : A 57 ASN : amide:sc= -7.24! C(o=-7.2!,f=-26!) USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 62 LYS NZ :NH3+ -144:sc= -1.69 (180deg=-3.14) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 ASN : amide:sc= -0.191 X(o=-0.19,f=-0.11) USER MOD Single : A 69 MET CE :methyl 140:sc= -2.37! (180deg=-6.62!) USER MOD Single : A 72 GLN : amide:sc= -0.0944 X(o=-0.094,f=-0.21) USER MOD Single : A 75 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 59 N GLY A 7 -0.711 -9.150 -10.787 1.00 0.00 N ATOM 60 CA GLY A 7 -0.829 -7.750 -10.415 1.00 0.00 C ATOM 61 C GLY A 7 -0.123 -7.476 -9.085 1.00 0.00 C ATOM 62 O GLY A 7 0.289 -8.406 -8.393 1.00 0.00 O ATOM 0 HA2 GLY A 7 -0.397 -7.125 -11.196 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -1.882 -7.478 -10.335 1.00 0.00 H new ATOM 66 N PRO A 8 -0.003 -6.161 -8.759 1.00 0.00 N ATOM 67 CA PRO A 8 0.646 -5.752 -7.525 1.00 0.00 C ATOM 68 C PRO A 8 -0.262 -6.004 -6.319 1.00 0.00 C ATOM 69 O PRO A 8 0.218 -6.316 -5.230 1.00 0.00 O ATOM 70 CB PRO A 8 0.977 -4.282 -7.722 1.00 0.00 C ATOM 71 CG PRO A 8 0.093 -3.805 -8.863 1.00 0.00 C ATOM 72 CD PRO A 8 -0.479 -5.033 -9.554 1.00 0.00 C ATOM 0 HA PRO A 8 1.549 -6.325 -7.315 1.00 0.00 H new ATOM 0 HB2 PRO A 8 0.783 -3.713 -6.813 1.00 0.00 H new ATOM 0 HB3 PRO A 8 2.032 -4.148 -7.963 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -0.709 -3.171 -8.485 1.00 0.00 H new ATOM 0 HG3 PRO A 8 0.669 -3.204 -9.567 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -1.568 -5.000 -9.582 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -0.135 -5.103 -10.586 1.00 0.00 H new ATOM 80 N ILE A 9 -1.558 -5.858 -6.554 1.00 0.00 N ATOM 81 CA ILE A 9 -2.537 -6.066 -5.500 1.00 0.00 C ATOM 82 C ILE A 9 -2.445 -7.509 -5.001 1.00 0.00 C ATOM 83 O ILE A 9 -2.054 -7.751 -3.860 1.00 0.00 O ATOM 84 CB ILE A 9 -3.934 -5.670 -5.982 1.00 0.00 C ATOM 85 CG1 ILE A 9 -3.929 -4.262 -6.581 1.00 0.00 C ATOM 86 CG2 ILE A 9 -4.962 -5.811 -4.858 1.00 0.00 C ATOM 87 CD1 ILE A 9 -3.391 -3.241 -5.577 1.00 0.00 C ATOM 0 H ILE A 9 -1.953 -5.598 -7.458 1.00 0.00 H new ATOM 0 HA ILE A 9 -2.323 -5.420 -4.648 1.00 0.00 H new ATOM 0 HB ILE A 9 -4.229 -6.356 -6.776 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -3.316 -4.249 -7.482 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -4.941 -3.986 -6.879 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -5.946 -5.523 -5.227 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -4.990 -6.846 -4.518 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -4.683 -5.164 -4.026 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -3.398 -2.249 -6.028 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -4.020 -3.240 -4.687 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -2.371 -3.506 -5.300 1.00 0.00 H new ATOM 99 N SER A 10 -2.811 -8.430 -5.881 1.00 0.00 N ATOM 100 CA SER A 10 -2.774 -9.843 -5.544 1.00 0.00 C ATOM 101 C SER A 10 -1.420 -10.199 -4.925 1.00 0.00 C ATOM 102 O SER A 10 -1.355 -10.645 -3.781 1.00 0.00 O ATOM 103 CB SER A 10 -3.039 -10.710 -6.776 1.00 0.00 C ATOM 104 OG SER A 10 -4.237 -11.471 -6.646 1.00 0.00 O ATOM 0 H SER A 10 -3.134 -8.225 -6.826 1.00 0.00 H new ATOM 0 HA SER A 10 -3.562 -10.042 -4.817 1.00 0.00 H new ATOM 0 HB2 SER A 10 -3.107 -10.074 -7.659 1.00 0.00 H new ATOM 0 HB3 SER A 10 -2.197 -11.384 -6.933 1.00 0.00 H new ATOM 0 HG SER A 10 -4.372 -12.010 -7.454 1.00 0.00 H new ATOM 110 N ARG A 11 -0.374 -9.987 -5.709 1.00 0.00 N ATOM 111 CA ARG A 11 0.975 -10.279 -5.253 1.00 0.00 C ATOM 112 C ARG A 11 1.134 -9.888 -3.782 1.00 0.00 C ATOM 113 O ARG A 11 1.742 -10.622 -3.004 1.00 0.00 O ATOM 114 CB ARG A 11 2.014 -9.528 -6.088 1.00 0.00 C ATOM 115 CG ARG A 11 3.391 -10.183 -5.967 1.00 0.00 C ATOM 116 CD ARG A 11 4.326 -9.704 -7.080 1.00 0.00 C ATOM 117 NE ARG A 11 5.733 -9.971 -6.709 1.00 0.00 N ATOM 118 CZ ARG A 11 6.302 -11.184 -6.743 1.00 0.00 C ATOM 119 NH1 ARG A 11 5.587 -12.248 -7.131 1.00 0.00 N ATOM 120 NH2 ARG A 11 7.586 -11.332 -6.388 1.00 0.00 N ATOM 0 H ARG A 11 -0.433 -9.616 -6.657 1.00 0.00 H new ATOM 0 HA ARG A 11 1.139 -11.350 -5.368 1.00 0.00 H new ATOM 0 HB2 ARG A 11 1.705 -9.514 -7.133 1.00 0.00 H new ATOM 0 HB3 ARG A 11 2.070 -8.491 -5.758 1.00 0.00 H new ATOM 0 HG2 ARG A 11 3.826 -9.947 -4.996 1.00 0.00 H new ATOM 0 HG3 ARG A 11 3.288 -11.267 -6.015 1.00 0.00 H new ATOM 0 HD2 ARG A 11 4.085 -10.213 -8.013 1.00 0.00 H new ATOM 0 HD3 ARG A 11 4.183 -8.637 -7.252 1.00 0.00 H new ATOM 0 HE ARG A 11 6.306 -9.182 -6.408 1.00 0.00 H new ATOM 0 HH11 ARG A 11 4.610 -12.135 -7.401 1.00 0.00 H new ATOM 0 HH12 ARG A 11 6.020 -13.171 -7.157 1.00 0.00 H new ATOM 0 HH21 ARG A 11 8.130 -10.522 -6.092 1.00 0.00 H new ATOM 0 HH22 ARG A 11 8.019 -12.255 -6.414 1.00 0.00 H new ATOM 134 N LEU A 12 0.577 -8.734 -3.446 1.00 0.00 N ATOM 135 CA LEU A 12 0.649 -8.238 -2.082 1.00 0.00 C ATOM 136 C LEU A 12 -0.267 -9.077 -1.189 1.00 0.00 C ATOM 137 O LEU A 12 0.150 -9.543 -0.130 1.00 0.00 O ATOM 138 CB LEU A 12 0.344 -6.739 -2.041 1.00 0.00 C ATOM 139 CG LEU A 12 1.114 -5.926 -0.999 1.00 0.00 C ATOM 140 CD1 LEU A 12 0.414 -4.595 -0.715 1.00 0.00 C ATOM 141 CD2 LEU A 12 1.336 -6.740 0.277 1.00 0.00 C ATOM 0 H LEU A 12 0.074 -8.128 -4.094 1.00 0.00 H new ATOM 0 HA LEU A 12 1.661 -8.345 -1.690 1.00 0.00 H new ATOM 0 HB2 LEU A 12 0.551 -6.319 -3.025 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -0.723 -6.610 -1.857 1.00 0.00 H new ATOM 0 HG LEU A 12 2.097 -5.692 -1.407 1.00 0.00 H new ATOM 0 HD11 LEU A 12 0.982 -4.037 0.029 1.00 0.00 H new ATOM 0 HD12 LEU A 12 0.351 -4.014 -1.635 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -0.590 -4.786 -0.337 1.00 0.00 H new ATOM 0 HD21 LEU A 12 1.886 -6.139 1.001 1.00 0.00 H new ATOM 0 HD22 LEU A 12 0.372 -7.025 0.699 1.00 0.00 H new ATOM 0 HD23 LEU A 12 1.909 -7.637 0.041 1.00 0.00 H new ATOM 153 N ALA A 13 -1.499 -9.243 -1.649 1.00 0.00 N ATOM 154 CA ALA A 13 -2.477 -10.018 -0.905 1.00 0.00 C ATOM 155 C ALA A 13 -1.918 -11.417 -0.639 1.00 0.00 C ATOM 156 O ALA A 13 -2.001 -11.920 0.480 1.00 0.00 O ATOM 157 CB ALA A 13 -3.796 -10.054 -1.680 1.00 0.00 C ATOM 0 H ALA A 13 -1.842 -8.854 -2.527 1.00 0.00 H new ATOM 0 HA ALA A 13 -2.679 -9.555 0.061 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -4.530 -10.635 -1.122 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -4.166 -9.038 -1.816 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -3.633 -10.515 -2.654 1.00 0.00 H new ATOM 163 N GLN A 14 -1.361 -12.006 -1.687 1.00 0.00 N ATOM 164 CA GLN A 14 -0.788 -13.337 -1.580 1.00 0.00 C ATOM 165 C GLN A 14 0.307 -13.360 -0.512 1.00 0.00 C ATOM 166 O GLN A 14 0.530 -14.384 0.131 1.00 0.00 O ATOM 167 CB GLN A 14 -0.247 -13.811 -2.931 1.00 0.00 C ATOM 168 CG GLN A 14 -1.350 -14.467 -3.764 1.00 0.00 C ATOM 169 CD GLN A 14 -0.821 -15.700 -4.499 1.00 0.00 C ATOM 170 OE1 GLN A 14 -0.759 -16.795 -3.964 1.00 0.00 O ATOM 171 NE2 GLN A 14 -0.443 -15.462 -5.752 1.00 0.00 N ATOM 0 H GLN A 14 -1.294 -11.586 -2.614 1.00 0.00 H new ATOM 0 HA GLN A 14 -1.576 -14.027 -1.279 1.00 0.00 H new ATOM 0 HB2 GLN A 14 0.171 -12.965 -3.476 1.00 0.00 H new ATOM 0 HB3 GLN A 14 0.565 -14.521 -2.773 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -2.179 -14.753 -3.116 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -1.742 -13.750 -4.485 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -0.521 -14.521 -6.138 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -0.075 -16.220 -6.326 1.00 0.00 H new ATOM 180 N ILE A 15 0.960 -12.218 -0.356 1.00 0.00 N ATOM 181 CA ILE A 15 2.027 -12.094 0.623 1.00 0.00 C ATOM 182 C ILE A 15 1.417 -11.952 2.020 1.00 0.00 C ATOM 183 O ILE A 15 1.957 -12.475 2.993 1.00 0.00 O ATOM 184 CB ILE A 15 2.971 -10.952 0.245 1.00 0.00 C ATOM 185 CG1 ILE A 15 3.706 -11.257 -1.062 1.00 0.00 C ATOM 186 CG2 ILE A 15 3.940 -10.640 1.388 1.00 0.00 C ATOM 187 CD1 ILE A 15 4.150 -9.968 -1.756 1.00 0.00 C ATOM 0 H ILE A 15 0.771 -11.370 -0.891 1.00 0.00 H new ATOM 0 HA ILE A 15 2.642 -12.994 0.633 1.00 0.00 H new ATOM 0 HB ILE A 15 2.373 -10.057 0.076 1.00 0.00 H new ATOM 0 HG12 ILE A 15 4.575 -11.882 -0.857 1.00 0.00 H new ATOM 0 HG13 ILE A 15 3.054 -11.825 -1.726 1.00 0.00 H new ATOM 0 HG21 ILE A 15 4.600 -9.824 1.093 1.00 0.00 H new ATOM 0 HG22 ILE A 15 3.376 -10.348 2.274 1.00 0.00 H new ATOM 0 HG23 ILE A 15 4.535 -11.525 1.612 1.00 0.00 H new ATOM 0 HD11 ILE A 15 4.670 -10.214 -2.682 1.00 0.00 H new ATOM 0 HD12 ILE A 15 3.276 -9.357 -1.982 1.00 0.00 H new ATOM 0 HD13 ILE A 15 4.821 -9.414 -1.100 1.00 0.00 H new ATOM 199 N GLN A 16 0.301 -11.240 2.073 1.00 0.00 N ATOM 200 CA GLN A 16 -0.388 -11.022 3.334 1.00 0.00 C ATOM 201 C GLN A 16 -0.970 -12.338 3.855 1.00 0.00 C ATOM 202 O GLN A 16 -1.027 -12.560 5.064 1.00 0.00 O ATOM 203 CB GLN A 16 -1.479 -9.960 3.186 1.00 0.00 C ATOM 204 CG GLN A 16 -0.886 -8.622 2.743 1.00 0.00 C ATOM 205 CD GLN A 16 0.433 -8.340 3.466 1.00 0.00 C ATOM 206 OE1 GLN A 16 1.437 -7.991 2.868 1.00 0.00 O ATOM 207 NE2 GLN A 16 0.374 -8.511 4.784 1.00 0.00 N ATOM 0 H GLN A 16 -0.143 -10.807 1.264 1.00 0.00 H new ATOM 0 HA GLN A 16 0.335 -10.654 4.062 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -2.219 -10.293 2.458 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -2.000 -9.834 4.135 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -0.719 -8.633 1.666 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -1.596 -7.820 2.948 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -0.499 -8.805 5.222 1.00 0.00 H new ATOM 0 HE22 GLN A 16 1.202 -8.348 5.357 1.00 0.00 H new ATOM 216 N GLN A 17 -1.387 -13.176 2.918 1.00 0.00 N ATOM 217 CA GLN A 17 -1.963 -14.463 3.268 1.00 0.00 C ATOM 218 C GLN A 17 -0.857 -15.504 3.462 1.00 0.00 C ATOM 219 O GLN A 17 -0.881 -16.267 4.426 1.00 0.00 O ATOM 220 CB GLN A 17 -2.966 -14.921 2.208 1.00 0.00 C ATOM 221 CG GLN A 17 -2.263 -15.666 1.071 1.00 0.00 C ATOM 222 CD GLN A 17 -3.267 -16.129 0.014 1.00 0.00 C ATOM 223 OE1 GLN A 17 -3.424 -17.308 -0.256 1.00 0.00 O ATOM 224 NE2 GLN A 17 -3.937 -15.137 -0.567 1.00 0.00 N ATOM 0 H GLN A 17 -1.338 -12.989 1.917 1.00 0.00 H new ATOM 0 HA GLN A 17 -2.503 -14.354 4.209 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -3.713 -15.570 2.666 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -3.497 -14.057 1.808 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -1.519 -15.016 0.611 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -1.729 -16.527 1.472 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -3.757 -14.171 -0.294 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -4.631 -15.343 -1.286 1.00 0.00 H new ATOM 233 N ALA A 18 0.085 -15.500 2.530 1.00 0.00 N ATOM 234 CA ALA A 18 1.197 -16.434 2.587 1.00 0.00 C ATOM 235 C ALA A 18 1.977 -16.213 3.884 1.00 0.00 C ATOM 236 O ALA A 18 2.527 -17.156 4.451 1.00 0.00 O ATOM 237 CB ALA A 18 2.071 -16.263 1.343 1.00 0.00 C ATOM 0 H ALA A 18 0.101 -14.865 1.732 1.00 0.00 H new ATOM 0 HA ALA A 18 0.835 -17.462 2.592 1.00 0.00 H new ATOM 0 HB1 ALA A 18 2.905 -16.963 1.385 1.00 0.00 H new ATOM 0 HB2 ALA A 18 1.477 -16.460 0.451 1.00 0.00 H new ATOM 0 HB3 ALA A 18 2.455 -15.243 1.305 1.00 0.00 H new ATOM 243 N ARG A 19 2.001 -14.960 4.316 1.00 0.00 N ATOM 244 CA ARG A 19 2.706 -14.603 5.536 1.00 0.00 C ATOM 245 C ARG A 19 1.859 -14.957 6.761 1.00 0.00 C ATOM 246 O ARG A 19 2.381 -15.067 7.869 1.00 0.00 O ATOM 247 CB ARG A 19 3.033 -13.109 5.565 1.00 0.00 C ATOM 248 CG ARG A 19 4.285 -12.806 4.739 1.00 0.00 C ATOM 249 CD ARG A 19 4.613 -11.312 4.769 1.00 0.00 C ATOM 250 NE ARG A 19 6.067 -11.116 4.963 1.00 0.00 N ATOM 251 CZ ARG A 19 6.693 -9.940 4.820 1.00 0.00 C ATOM 252 NH1 ARG A 19 5.995 -8.847 4.482 1.00 0.00 N ATOM 253 NH2 ARG A 19 8.016 -9.856 5.016 1.00 0.00 N ATOM 0 H ARG A 19 1.544 -14.180 3.843 1.00 0.00 H new ATOM 0 HA ARG A 19 3.638 -15.168 5.559 1.00 0.00 H new ATOM 0 HB2 ARG A 19 2.189 -12.541 5.174 1.00 0.00 H new ATOM 0 HB3 ARG A 19 3.185 -12.786 6.595 1.00 0.00 H new ATOM 0 HG2 ARG A 19 5.129 -13.375 5.129 1.00 0.00 H new ATOM 0 HG3 ARG A 19 4.132 -13.128 3.709 1.00 0.00 H new ATOM 0 HD2 ARG A 19 4.296 -10.843 3.838 1.00 0.00 H new ATOM 0 HD3 ARG A 19 4.062 -10.826 5.574 1.00 0.00 H new ATOM 0 HE ARG A 19 6.628 -11.927 5.222 1.00 0.00 H new ATOM 0 HH11 ARG A 19 4.988 -8.911 4.334 1.00 0.00 H new ATOM 0 HH12 ARG A 19 6.471 -7.951 4.373 1.00 0.00 H new ATOM 0 HH21 ARG A 19 8.547 -10.688 5.274 1.00 0.00 H new ATOM 0 HH22 ARG A 19 8.492 -8.960 4.907 1.00 0.00 H new ATOM 267 N LYS A 20 0.568 -15.124 6.519 1.00 0.00 N ATOM 268 CA LYS A 20 -0.356 -15.463 7.588 1.00 0.00 C ATOM 269 C LYS A 20 -0.452 -14.289 8.564 1.00 0.00 C ATOM 270 O LYS A 20 -0.675 -14.486 9.758 1.00 0.00 O ATOM 271 CB LYS A 20 0.051 -16.781 8.250 1.00 0.00 C ATOM 272 CG LYS A 20 -0.319 -17.975 7.368 1.00 0.00 C ATOM 273 CD LYS A 20 -0.893 -19.119 8.206 1.00 0.00 C ATOM 274 CE LYS A 20 -1.157 -20.353 7.341 1.00 0.00 C ATOM 275 NZ LYS A 20 -2.155 -21.235 7.987 1.00 0.00 N ATOM 0 H LYS A 20 0.139 -15.031 5.598 1.00 0.00 H new ATOM 0 HA LYS A 20 -1.356 -15.629 7.189 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.125 -16.782 8.437 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.441 -16.873 9.218 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -1.049 -17.666 6.619 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.563 -18.321 6.830 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.198 -19.373 9.006 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.820 -18.798 8.680 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.516 -20.046 6.359 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.227 -20.900 7.184 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -2.323 -22.068 7.387 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.798 -21.543 8.914 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -3.047 -20.715 8.115 1.00 0.00 H new ATOM 289 N GLU A 21 -0.280 -13.093 8.020 1.00 0.00 N ATOM 290 CA GLU A 21 -0.345 -11.887 8.828 1.00 0.00 C ATOM 291 C GLU A 21 -1.743 -11.270 8.750 1.00 0.00 C ATOM 292 O GLU A 21 -2.512 -11.343 9.707 1.00 0.00 O ATOM 293 CB GLU A 21 0.723 -10.880 8.397 1.00 0.00 C ATOM 294 CG GLU A 21 2.128 -11.440 8.625 1.00 0.00 C ATOM 295 CD GLU A 21 2.508 -11.381 10.107 1.00 0.00 C ATOM 296 OE1 GLU A 21 1.928 -12.181 10.873 1.00 0.00 O ATOM 297 OE2 GLU A 21 3.369 -10.538 10.439 1.00 0.00 O ATOM 0 H GLU A 21 -0.096 -12.933 7.030 1.00 0.00 H new ATOM 0 HA GLU A 21 -0.146 -12.157 9.865 1.00 0.00 H new ATOM 0 HB2 GLU A 21 0.592 -10.634 7.343 1.00 0.00 H new ATOM 0 HB3 GLU A 21 0.602 -9.953 8.958 1.00 0.00 H new ATOM 0 HG2 GLU A 21 2.174 -12.471 8.275 1.00 0.00 H new ATOM 0 HG3 GLU A 21 2.850 -10.872 8.038 1.00 0.00 H new ATOM 304 N LYS A 22 -2.030 -10.677 7.600 1.00 0.00 N ATOM 305 CA LYS A 22 -3.322 -10.048 7.385 1.00 0.00 C ATOM 306 C LYS A 22 -3.279 -9.237 6.088 1.00 0.00 C ATOM 307 O LYS A 22 -2.328 -8.495 5.846 1.00 0.00 O ATOM 308 CB LYS A 22 -3.729 -9.226 8.610 1.00 0.00 C ATOM 309 CG LYS A 22 -4.997 -9.792 9.252 1.00 0.00 C ATOM 310 CD LYS A 22 -5.741 -8.713 10.040 1.00 0.00 C ATOM 311 CE LYS A 22 -6.137 -9.222 11.428 1.00 0.00 C ATOM 312 NZ LYS A 22 -6.161 -8.107 12.401 1.00 0.00 N ATOM 0 H LYS A 22 -1.390 -10.619 6.808 1.00 0.00 H new ATOM 0 HA LYS A 22 -4.098 -10.804 7.265 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -2.918 -9.225 9.338 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -3.896 -8.189 8.318 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -5.650 -10.198 8.479 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -4.736 -10.617 9.915 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -5.110 -7.830 10.139 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -6.633 -8.408 9.493 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -7.118 -9.694 11.382 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -5.431 -9.985 11.757 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -6.431 -8.469 13.338 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -5.217 -7.674 12.457 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -6.852 -7.393 12.094 1.00 0.00 H new ATOM 326 N GLU A 23 -4.322 -9.406 5.287 1.00 0.00 N ATOM 327 CA GLU A 23 -4.416 -8.700 4.021 1.00 0.00 C ATOM 328 C GLU A 23 -3.942 -7.254 4.184 1.00 0.00 C ATOM 329 O GLU A 23 -3.889 -6.736 5.298 1.00 0.00 O ATOM 330 CB GLU A 23 -5.842 -8.750 3.470 1.00 0.00 C ATOM 331 CG GLU A 23 -5.965 -9.802 2.365 1.00 0.00 C ATOM 332 CD GLU A 23 -7.191 -9.535 1.489 1.00 0.00 C ATOM 333 OE1 GLU A 23 -7.089 -8.635 0.628 1.00 0.00 O ATOM 334 OE2 GLU A 23 -8.203 -10.238 1.701 1.00 0.00 O ATOM 0 H GLU A 23 -5.109 -10.022 5.491 1.00 0.00 H new ATOM 0 HA GLU A 23 -3.766 -9.197 3.301 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -6.539 -8.980 4.276 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -6.119 -7.771 3.078 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -5.065 -9.795 1.750 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -6.040 -10.795 2.809 1.00 0.00 H new ATOM 341 N PRO A 24 -3.599 -6.628 3.026 1.00 0.00 N ATOM 342 CA PRO A 24 -3.131 -5.252 3.029 1.00 0.00 C ATOM 343 C PRO A 24 -4.290 -4.279 3.253 1.00 0.00 C ATOM 344 O PRO A 24 -5.418 -4.546 2.841 1.00 0.00 O ATOM 345 CB PRO A 24 -2.450 -5.065 1.683 1.00 0.00 C ATOM 346 CG PRO A 24 -2.965 -6.187 0.796 1.00 0.00 C ATOM 347 CD PRO A 24 -3.648 -7.211 1.688 1.00 0.00 C ATOM 0 HA PRO A 24 -2.437 -5.046 3.844 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -2.688 -4.090 1.257 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -1.366 -5.113 1.784 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -3.665 -5.798 0.056 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -2.143 -6.647 0.247 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -4.676 -7.390 1.371 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -3.133 -8.171 1.655 1.00 0.00 H new ATOM 355 N ASP A 25 -3.973 -3.171 3.905 1.00 0.00 N ATOM 356 CA ASP A 25 -4.974 -2.157 4.189 1.00 0.00 C ATOM 357 C ASP A 25 -4.778 -0.973 3.240 1.00 0.00 C ATOM 358 O ASP A 25 -3.893 -0.145 3.449 1.00 0.00 O ATOM 359 CB ASP A 25 -4.843 -1.639 5.623 1.00 0.00 C ATOM 360 CG ASP A 25 -6.013 -1.987 6.545 1.00 0.00 C ATOM 361 OD1 ASP A 25 -7.150 -2.030 6.028 1.00 0.00 O ATOM 362 OD2 ASP A 25 -5.743 -2.204 7.747 1.00 0.00 O ATOM 0 H ASP A 25 -3.036 -2.953 4.245 1.00 0.00 H new ATOM 0 HA ASP A 25 -5.957 -2.608 4.057 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -3.927 -2.040 6.056 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -4.733 -0.555 5.593 1.00 0.00 H new ATOM 367 N TYR A 26 -5.618 -0.931 2.216 1.00 0.00 N ATOM 368 CA TYR A 26 -5.548 0.138 1.234 1.00 0.00 C ATOM 369 C TYR A 26 -6.406 1.331 1.659 1.00 0.00 C ATOM 370 O TYR A 26 -7.566 1.164 2.034 1.00 0.00 O ATOM 371 CB TYR A 26 -6.113 -0.445 -0.063 1.00 0.00 C ATOM 372 CG TYR A 26 -5.155 -1.392 -0.789 1.00 0.00 C ATOM 373 CD1 TYR A 26 -4.103 -0.883 -1.522 1.00 0.00 C ATOM 374 CD2 TYR A 26 -5.344 -2.757 -0.710 1.00 0.00 C ATOM 375 CE1 TYR A 26 -3.202 -1.775 -2.205 1.00 0.00 C ATOM 376 CE2 TYR A 26 -4.443 -3.650 -1.392 1.00 0.00 C ATOM 377 CZ TYR A 26 -3.417 -3.114 -2.106 1.00 0.00 C ATOM 378 OH TYR A 26 -2.566 -3.957 -2.751 1.00 0.00 O ATOM 0 H TYR A 26 -6.351 -1.620 2.045 1.00 0.00 H new ATOM 0 HA TYR A 26 -4.523 0.491 1.123 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -7.035 -0.980 0.163 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -6.376 0.374 -0.733 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -3.955 0.185 -1.584 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -6.168 -3.156 -0.137 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -2.375 -1.389 -2.782 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -4.579 -4.720 -1.338 1.00 0.00 H new ATOM 0 HH TYR A 26 -2.840 -4.884 -2.591 1.00 0.00 H new ATOM 388 N ILE A 27 -5.803 2.508 1.587 1.00 0.00 N ATOM 389 CA ILE A 27 -6.497 3.729 1.960 1.00 0.00 C ATOM 390 C ILE A 27 -6.378 4.746 0.824 1.00 0.00 C ATOM 391 O ILE A 27 -5.594 4.556 -0.104 1.00 0.00 O ATOM 392 CB ILE A 27 -5.985 4.247 3.306 1.00 0.00 C ATOM 393 CG1 ILE A 27 -5.832 3.104 4.311 1.00 0.00 C ATOM 394 CG2 ILE A 27 -6.882 5.365 3.841 1.00 0.00 C ATOM 395 CD1 ILE A 27 -4.365 2.690 4.453 1.00 0.00 C ATOM 0 H ILE A 27 -4.841 2.642 1.276 1.00 0.00 H new ATOM 0 HA ILE A 27 -7.560 3.534 2.103 1.00 0.00 H new ATOM 0 HB ILE A 27 -4.995 4.675 3.153 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -6.222 3.413 5.281 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -6.425 2.249 3.987 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -6.496 5.715 4.798 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -6.895 6.192 3.131 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -7.895 4.986 3.975 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -4.285 1.876 5.173 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -3.985 2.358 3.487 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -3.779 3.541 4.800 1.00 0.00 H new ATOM 407 N LEU A 28 -7.167 5.804 0.934 1.00 0.00 N ATOM 408 CA LEU A 28 -7.160 6.852 -0.072 1.00 0.00 C ATOM 409 C LEU A 28 -6.560 8.125 0.527 1.00 0.00 C ATOM 410 O LEU A 28 -7.153 8.737 1.414 1.00 0.00 O ATOM 411 CB LEU A 28 -8.562 7.047 -0.653 1.00 0.00 C ATOM 412 CG LEU A 28 -8.656 7.933 -1.897 1.00 0.00 C ATOM 413 CD1 LEU A 28 -8.318 9.387 -1.562 1.00 0.00 C ATOM 414 CD2 LEU A 28 -7.780 7.386 -3.026 1.00 0.00 C ATOM 0 H LEU A 28 -7.816 5.958 1.705 1.00 0.00 H new ATOM 0 HA LEU A 28 -6.528 6.567 -0.913 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -8.972 6.067 -0.898 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -9.199 7.474 0.122 1.00 0.00 H new ATOM 0 HG LEU A 28 -9.687 7.916 -2.252 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -8.392 9.995 -2.464 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -9.018 9.760 -0.814 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -7.303 9.443 -1.169 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -7.865 8.034 -3.899 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -6.741 7.354 -2.697 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -8.109 6.380 -3.287 1.00 0.00 H new ATOM 426 N LEU A 29 -5.391 8.486 0.018 1.00 0.00 N ATOM 427 CA LEU A 29 -4.704 9.676 0.492 1.00 0.00 C ATOM 428 C LEU A 29 -5.471 10.919 0.037 1.00 0.00 C ATOM 429 O LEU A 29 -5.946 11.697 0.863 1.00 0.00 O ATOM 430 CB LEU A 29 -3.239 9.661 0.050 1.00 0.00 C ATOM 431 CG LEU A 29 -2.335 8.651 0.760 1.00 0.00 C ATOM 432 CD1 LEU A 29 -0.859 9.012 0.573 1.00 0.00 C ATOM 433 CD2 LEU A 29 -2.711 8.522 2.237 1.00 0.00 C ATOM 0 H LEU A 29 -4.902 7.976 -0.718 1.00 0.00 H new ATOM 0 HA LEU A 29 -4.684 9.695 1.582 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -3.205 9.459 -1.021 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -2.825 10.658 0.200 1.00 0.00 H new ATOM 0 HG LEU A 29 -2.489 7.673 0.303 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -0.237 8.279 1.087 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -0.616 9.012 -0.490 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -0.671 10.002 0.988 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -2.053 7.798 2.718 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -2.604 9.490 2.726 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -3.744 8.185 2.321 1.00 0.00 H new ATOM 445 N SER A 30 -5.570 11.066 -1.276 1.00 0.00 N ATOM 446 CA SER A 30 -6.271 12.201 -1.852 1.00 0.00 C ATOM 447 C SER A 30 -6.318 12.069 -3.375 1.00 0.00 C ATOM 448 O SER A 30 -5.954 11.030 -3.924 1.00 0.00 O ATOM 449 CB SER A 30 -5.606 13.519 -1.453 1.00 0.00 C ATOM 450 OG SER A 30 -6.563 14.519 -1.114 1.00 0.00 O ATOM 0 H SER A 30 -5.176 10.418 -1.958 1.00 0.00 H new ATOM 0 HA SER A 30 -7.289 12.207 -1.463 1.00 0.00 H new ATOM 0 HB2 SER A 30 -4.944 13.348 -0.604 1.00 0.00 H new ATOM 0 HB3 SER A 30 -4.985 13.875 -2.275 1.00 0.00 H new ATOM 0 HG SER A 30 -6.099 15.345 -0.863 1.00 0.00 H new ATOM 456 N GLU A 31 -6.770 13.137 -4.016 1.00 0.00 N ATOM 457 CA GLU A 31 -6.869 13.154 -5.465 1.00 0.00 C ATOM 458 C GLU A 31 -6.435 14.516 -6.011 1.00 0.00 C ATOM 459 O GLU A 31 -7.020 15.542 -5.666 1.00 0.00 O ATOM 460 CB GLU A 31 -8.287 12.807 -5.922 1.00 0.00 C ATOM 461 CG GLU A 31 -8.284 12.257 -7.350 1.00 0.00 C ATOM 462 CD GLU A 31 -8.879 13.271 -8.329 1.00 0.00 C ATOM 463 OE1 GLU A 31 -8.610 14.476 -8.132 1.00 0.00 O ATOM 464 OE2 GLU A 31 -9.590 12.819 -9.252 1.00 0.00 O ATOM 0 H GLU A 31 -7.072 13.997 -3.558 1.00 0.00 H new ATOM 0 HA GLU A 31 -6.198 12.394 -5.864 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -8.721 12.070 -5.246 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -8.917 13.695 -5.872 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -7.264 12.014 -7.648 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -8.857 11.330 -7.388 1.00 0.00 H new ATOM 605 N GLU A 39 -4.568 12.703 -11.002 1.00 0.00 N ATOM 606 CA GLU A 39 -3.852 11.609 -10.368 1.00 0.00 C ATOM 607 C GLU A 39 -4.436 11.324 -8.983 1.00 0.00 C ATOM 608 O GLU A 39 -4.793 12.247 -8.254 1.00 0.00 O ATOM 609 CB GLU A 39 -2.355 11.912 -10.280 1.00 0.00 C ATOM 610 CG GLU A 39 -1.554 10.641 -9.992 1.00 0.00 C ATOM 611 CD GLU A 39 -0.713 10.237 -11.205 1.00 0.00 C ATOM 612 OE1 GLU A 39 -1.324 10.025 -12.274 1.00 0.00 O ATOM 613 OE2 GLU A 39 0.522 10.149 -11.034 1.00 0.00 O ATOM 0 HA GLU A 39 -3.973 10.717 -10.982 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -2.015 12.356 -11.215 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -2.174 12.646 -9.494 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -0.904 10.803 -9.132 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -2.233 9.830 -9.730 1.00 0.00 H new ATOM 620 N PHE A 40 -4.516 10.040 -8.663 1.00 0.00 N ATOM 621 CA PHE A 40 -5.051 9.621 -7.379 1.00 0.00 C ATOM 622 C PHE A 40 -3.942 9.085 -6.471 1.00 0.00 C ATOM 623 O PHE A 40 -3.048 8.376 -6.931 1.00 0.00 O ATOM 624 CB PHE A 40 -6.054 8.500 -7.656 1.00 0.00 C ATOM 625 CG PHE A 40 -7.388 8.985 -8.226 1.00 0.00 C ATOM 626 CD1 PHE A 40 -7.431 9.576 -9.450 1.00 0.00 C ATOM 627 CD2 PHE A 40 -8.532 8.825 -7.508 1.00 0.00 C ATOM 628 CE1 PHE A 40 -8.669 10.026 -9.978 1.00 0.00 C ATOM 629 CE2 PHE A 40 -9.771 9.275 -8.036 1.00 0.00 C ATOM 630 CZ PHE A 40 -9.813 9.867 -9.260 1.00 0.00 C ATOM 0 H PHE A 40 -4.219 9.277 -9.271 1.00 0.00 H new ATOM 0 HA PHE A 40 -5.517 10.468 -6.876 1.00 0.00 H new ATOM 0 HB2 PHE A 40 -5.608 7.792 -8.355 1.00 0.00 H new ATOM 0 HB3 PHE A 40 -6.242 7.958 -6.729 1.00 0.00 H new ATOM 0 HD1 PHE A 40 -6.523 9.703 -10.020 1.00 0.00 H new ATOM 0 HD2 PHE A 40 -8.498 8.356 -6.536 1.00 0.00 H new ATOM 0 HE1 PHE A 40 -8.703 10.495 -10.950 1.00 0.00 H new ATOM 0 HE2 PHE A 40 -10.679 9.147 -7.466 1.00 0.00 H new ATOM 0 HZ PHE A 40 -10.755 10.211 -9.662 1.00 0.00 H new ATOM 640 N VAL A 41 -4.036 9.444 -5.200 1.00 0.00 N ATOM 641 CA VAL A 41 -3.052 9.008 -4.224 1.00 0.00 C ATOM 642 C VAL A 41 -3.643 7.878 -3.379 1.00 0.00 C ATOM 643 O VAL A 41 -4.659 8.063 -2.712 1.00 0.00 O ATOM 644 CB VAL A 41 -2.583 10.198 -3.385 1.00 0.00 C ATOM 645 CG1 VAL A 41 -1.380 9.819 -2.519 1.00 0.00 C ATOM 646 CG2 VAL A 41 -2.262 11.402 -4.273 1.00 0.00 C ATOM 0 H VAL A 41 -4.779 10.032 -4.823 1.00 0.00 H new ATOM 0 HA VAL A 41 -2.169 8.612 -4.725 1.00 0.00 H new ATOM 0 HB VAL A 41 -3.399 10.480 -2.719 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -1.067 10.683 -1.933 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -1.657 9.006 -1.848 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -0.558 9.497 -3.159 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -1.931 12.234 -3.652 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -1.471 11.136 -4.975 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -3.155 11.695 -4.826 1.00 0.00 H new ATOM 656 N MET A 42 -2.982 6.731 -3.436 1.00 0.00 N ATOM 657 CA MET A 42 -3.430 5.570 -2.685 1.00 0.00 C ATOM 658 C MET A 42 -2.364 5.121 -1.683 1.00 0.00 C ATOM 659 O MET A 42 -1.171 5.178 -1.974 1.00 0.00 O ATOM 660 CB MET A 42 -3.739 4.425 -3.651 1.00 0.00 C ATOM 661 CG MET A 42 -4.858 3.535 -3.106 1.00 0.00 C ATOM 662 SD MET A 42 -6.346 4.495 -2.882 1.00 0.00 S ATOM 663 CE MET A 42 -7.520 3.183 -2.587 1.00 0.00 C ATOM 0 H MET A 42 -2.139 6.581 -3.991 1.00 0.00 H new ATOM 0 HA MET A 42 -4.329 5.842 -2.132 1.00 0.00 H new ATOM 0 HB2 MET A 42 -4.031 4.830 -4.620 1.00 0.00 H new ATOM 0 HB3 MET A 42 -2.841 3.829 -3.813 1.00 0.00 H new ATOM 0 HG2 MET A 42 -5.047 2.711 -3.794 1.00 0.00 H new ATOM 0 HG3 MET A 42 -4.554 3.094 -2.157 1.00 0.00 H new ATOM 0 HE1 MET A 42 -8.510 3.610 -2.426 1.00 0.00 H new ATOM 0 HE2 MET A 42 -7.548 2.518 -3.451 1.00 0.00 H new ATOM 0 HE3 MET A 42 -7.220 2.618 -1.704 1.00 0.00 H new ATOM 673 N GLN A 43 -2.834 4.684 -0.524 1.00 0.00 N ATOM 674 CA GLN A 43 -1.937 4.225 0.522 1.00 0.00 C ATOM 675 C GLN A 43 -2.178 2.743 0.816 1.00 0.00 C ATOM 676 O GLN A 43 -3.262 2.224 0.557 1.00 0.00 O ATOM 677 CB GLN A 43 -2.095 5.069 1.789 1.00 0.00 C ATOM 678 CG GLN A 43 -0.841 4.988 2.662 1.00 0.00 C ATOM 679 CD GLN A 43 -0.871 6.049 3.764 1.00 0.00 C ATOM 680 OE1 GLN A 43 -0.066 6.964 3.802 1.00 0.00 O ATOM 681 NE2 GLN A 43 -1.841 5.874 4.656 1.00 0.00 N ATOM 0 H GLN A 43 -3.825 4.638 -0.286 1.00 0.00 H new ATOM 0 HA GLN A 43 -0.911 4.343 0.172 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -2.287 6.107 1.517 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -2.960 4.723 2.355 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -0.768 3.996 3.109 1.00 0.00 H new ATOM 0 HG3 GLN A 43 0.046 5.125 2.044 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -2.482 5.086 4.565 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -1.945 6.528 5.432 1.00 0.00 H new ATOM 690 N VAL A 44 -1.149 2.105 1.354 1.00 0.00 N ATOM 691 CA VAL A 44 -1.236 0.693 1.686 1.00 0.00 C ATOM 692 C VAL A 44 -0.539 0.445 3.025 1.00 0.00 C ATOM 693 O VAL A 44 0.595 0.875 3.228 1.00 0.00 O ATOM 694 CB VAL A 44 -0.658 -0.149 0.547 1.00 0.00 C ATOM 695 CG1 VAL A 44 0.845 0.096 0.391 1.00 0.00 C ATOM 696 CG2 VAL A 44 -0.951 -1.636 0.760 1.00 0.00 C ATOM 0 H VAL A 44 -0.251 2.539 1.568 1.00 0.00 H new ATOM 0 HA VAL A 44 -2.277 0.391 1.800 1.00 0.00 H new ATOM 0 HB VAL A 44 -1.146 0.160 -0.378 1.00 0.00 H new ATOM 0 HG11 VAL A 44 1.230 -0.515 -0.425 1.00 0.00 H new ATOM 0 HG12 VAL A 44 1.021 1.149 0.171 1.00 0.00 H new ATOM 0 HG13 VAL A 44 1.355 -0.171 1.316 1.00 0.00 H new ATOM 0 HG21 VAL A 44 -0.529 -2.212 -0.064 1.00 0.00 H new ATOM 0 HG22 VAL A 44 -0.504 -1.964 1.698 1.00 0.00 H new ATOM 0 HG23 VAL A 44 -2.029 -1.793 0.798 1.00 0.00 H new ATOM 706 N LYS A 45 -1.247 -0.248 3.905 1.00 0.00 N ATOM 707 CA LYS A 45 -0.711 -0.559 5.219 1.00 0.00 C ATOM 708 C LYS A 45 -0.666 -2.077 5.401 1.00 0.00 C ATOM 709 O LYS A 45 -1.700 -2.741 5.365 1.00 0.00 O ATOM 710 CB LYS A 45 -1.505 0.168 6.307 1.00 0.00 C ATOM 711 CG LYS A 45 -0.611 0.515 7.499 1.00 0.00 C ATOM 712 CD LYS A 45 -1.397 1.269 8.573 1.00 0.00 C ATOM 713 CE LYS A 45 -0.481 2.196 9.375 1.00 0.00 C ATOM 714 NZ LYS A 45 -1.218 2.801 10.506 1.00 0.00 N ATOM 0 H LYS A 45 -2.188 -0.603 3.733 1.00 0.00 H new ATOM 0 HA LYS A 45 0.313 -0.197 5.308 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -1.940 1.079 5.897 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -2.332 -0.459 6.639 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -0.193 -0.398 7.923 1.00 0.00 H new ATOM 0 HG3 LYS A 45 0.229 1.124 7.163 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -2.191 1.852 8.106 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -1.877 0.557 9.244 1.00 0.00 H new ATOM 0 HE2 LYS A 45 0.376 1.636 9.750 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -0.090 2.980 8.727 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -0.582 3.427 11.040 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -2.021 3.352 10.142 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -1.570 2.049 11.133 1.00 0.00 H new ATOM 728 N VAL A 46 0.544 -2.582 5.593 1.00 0.00 N ATOM 729 CA VAL A 46 0.738 -4.010 5.781 1.00 0.00 C ATOM 730 C VAL A 46 1.578 -4.246 7.037 1.00 0.00 C ATOM 731 O VAL A 46 2.770 -3.943 7.056 1.00 0.00 O ATOM 732 CB VAL A 46 1.357 -4.624 4.523 1.00 0.00 C ATOM 733 CG1 VAL A 46 2.224 -5.835 4.874 1.00 0.00 C ATOM 734 CG2 VAL A 46 0.276 -4.999 3.507 1.00 0.00 C ATOM 0 H VAL A 46 1.400 -2.028 5.622 1.00 0.00 H new ATOM 0 HA VAL A 46 -0.219 -4.509 5.933 1.00 0.00 H new ATOM 0 HB VAL A 46 2.001 -3.873 4.065 1.00 0.00 H new ATOM 0 HG11 VAL A 46 2.652 -6.253 3.963 1.00 0.00 H new ATOM 0 HG12 VAL A 46 3.027 -5.526 5.543 1.00 0.00 H new ATOM 0 HG13 VAL A 46 1.612 -6.590 5.366 1.00 0.00 H new ATOM 0 HG21 VAL A 46 0.743 -5.433 2.623 1.00 0.00 H new ATOM 0 HG22 VAL A 46 -0.405 -5.725 3.951 1.00 0.00 H new ATOM 0 HG23 VAL A 46 -0.281 -4.106 3.222 1.00 0.00 H new ATOM 744 N GLY A 47 0.924 -4.784 8.056 1.00 0.00 N ATOM 745 CA GLY A 47 1.597 -5.063 9.313 1.00 0.00 C ATOM 746 C GLY A 47 2.202 -3.789 9.906 1.00 0.00 C ATOM 747 O GLY A 47 1.476 -2.901 10.349 1.00 0.00 O ATOM 0 H GLY A 47 -0.065 -5.034 8.037 1.00 0.00 H new ATOM 0 HA2 GLY A 47 0.890 -5.497 10.020 1.00 0.00 H new ATOM 0 HA3 GLY A 47 2.382 -5.802 9.153 1.00 0.00 H new ATOM 751 N ASN A 48 3.526 -3.741 9.895 1.00 0.00 N ATOM 752 CA ASN A 48 4.237 -2.591 10.427 1.00 0.00 C ATOM 753 C ASN A 48 4.904 -1.833 9.277 1.00 0.00 C ATOM 754 O ASN A 48 5.891 -1.128 9.482 1.00 0.00 O ATOM 755 CB ASN A 48 5.332 -3.024 11.405 1.00 0.00 C ATOM 756 CG ASN A 48 4.725 -3.607 12.683 1.00 0.00 C ATOM 757 OD1 ASN A 48 4.068 -2.929 13.454 1.00 0.00 O ATOM 758 ND2 ASN A 48 4.983 -4.899 12.862 1.00 0.00 N ATOM 0 H ASN A 48 4.125 -4.480 9.526 1.00 0.00 H new ATOM 0 HA ASN A 48 3.516 -1.961 10.948 1.00 0.00 H new ATOM 0 HB2 ASN A 48 5.975 -3.766 10.932 1.00 0.00 H new ATOM 0 HB3 ASN A 48 5.961 -2.170 11.654 1.00 0.00 H new ATOM 0 HD21 ASN A 48 4.623 -5.382 13.685 1.00 0.00 H new ATOM 0 HD22 ASN A 48 5.541 -5.408 12.176 1.00 0.00 H new ATOM 765 N GLU A 49 4.338 -2.004 8.091 1.00 0.00 N ATOM 766 CA GLU A 49 4.865 -1.345 6.908 1.00 0.00 C ATOM 767 C GLU A 49 3.753 -0.579 6.188 1.00 0.00 C ATOM 768 O GLU A 49 2.577 -0.912 6.322 1.00 0.00 O ATOM 769 CB GLU A 49 5.533 -2.353 5.971 1.00 0.00 C ATOM 770 CG GLU A 49 6.991 -2.587 6.367 1.00 0.00 C ATOM 771 CD GLU A 49 7.104 -3.705 7.406 1.00 0.00 C ATOM 772 OE1 GLU A 49 6.289 -4.648 7.315 1.00 0.00 O ATOM 773 OE2 GLU A 49 8.004 -3.592 8.266 1.00 0.00 O ATOM 0 H GLU A 49 3.520 -2.589 7.924 1.00 0.00 H new ATOM 0 HA GLU A 49 5.627 -0.631 7.222 1.00 0.00 H new ATOM 0 HB2 GLU A 49 4.989 -3.297 5.999 1.00 0.00 H new ATOM 0 HB3 GLU A 49 5.485 -1.988 4.945 1.00 0.00 H new ATOM 0 HG2 GLU A 49 7.574 -2.846 5.484 1.00 0.00 H new ATOM 0 HG3 GLU A 49 7.414 -1.667 6.770 1.00 0.00 H new ATOM 780 N VAL A 50 4.165 0.433 5.439 1.00 0.00 N ATOM 781 CA VAL A 50 3.219 1.249 4.697 1.00 0.00 C ATOM 782 C VAL A 50 3.823 1.617 3.340 1.00 0.00 C ATOM 783 O VAL A 50 5.044 1.661 3.191 1.00 0.00 O ATOM 784 CB VAL A 50 2.821 2.473 5.525 1.00 0.00 C ATOM 785 CG1 VAL A 50 3.577 3.719 5.060 1.00 0.00 C ATOM 786 CG2 VAL A 50 1.309 2.698 5.478 1.00 0.00 C ATOM 0 H VAL A 50 5.142 0.707 5.330 1.00 0.00 H new ATOM 0 HA VAL A 50 2.303 0.691 4.505 1.00 0.00 H new ATOM 0 HB VAL A 50 3.098 2.281 6.562 1.00 0.00 H new ATOM 0 HG11 VAL A 50 3.276 4.574 5.665 1.00 0.00 H new ATOM 0 HG12 VAL A 50 4.649 3.556 5.170 1.00 0.00 H new ATOM 0 HG13 VAL A 50 3.346 3.915 4.013 1.00 0.00 H new ATOM 0 HG21 VAL A 50 1.053 3.574 6.074 1.00 0.00 H new ATOM 0 HG22 VAL A 50 0.997 2.858 4.446 1.00 0.00 H new ATOM 0 HG23 VAL A 50 0.798 1.823 5.880 1.00 0.00 H new ATOM 796 N ALA A 51 2.941 1.872 2.385 1.00 0.00 N ATOM 797 CA ALA A 51 3.372 2.235 1.046 1.00 0.00 C ATOM 798 C ALA A 51 2.311 3.126 0.397 1.00 0.00 C ATOM 799 O ALA A 51 1.230 3.316 0.953 1.00 0.00 O ATOM 800 CB ALA A 51 3.643 0.966 0.235 1.00 0.00 C ATOM 0 H ALA A 51 1.930 1.834 2.512 1.00 0.00 H new ATOM 0 HA ALA A 51 4.302 2.803 1.083 1.00 0.00 H new ATOM 0 HB1 ALA A 51 3.966 1.238 -0.770 1.00 0.00 H new ATOM 0 HB2 ALA A 51 4.424 0.383 0.722 1.00 0.00 H new ATOM 0 HB3 ALA A 51 2.731 0.372 0.174 1.00 0.00 H new ATOM 806 N THR A 52 2.657 3.649 -0.770 1.00 0.00 N ATOM 807 CA THR A 52 1.747 4.515 -1.501 1.00 0.00 C ATOM 808 C THR A 52 1.853 4.252 -3.004 1.00 0.00 C ATOM 809 O THR A 52 2.847 3.700 -3.474 1.00 0.00 O ATOM 810 CB THR A 52 2.059 5.962 -1.114 1.00 0.00 C ATOM 811 OG1 THR A 52 3.480 5.993 -1.001 1.00 0.00 O ATOM 812 CG2 THR A 52 1.566 6.311 0.292 1.00 0.00 C ATOM 0 H THR A 52 3.555 3.490 -1.228 1.00 0.00 H new ATOM 0 HA THR A 52 0.709 4.310 -1.239 1.00 0.00 H new ATOM 0 HB THR A 52 1.602 6.638 -1.837 1.00 0.00 H new ATOM 0 HG1 THR A 52 3.769 6.896 -0.754 1.00 0.00 H new ATOM 0 HG21 THR A 52 1.813 7.349 0.517 1.00 0.00 H new ATOM 0 HG22 THR A 52 0.486 6.176 0.343 1.00 0.00 H new ATOM 0 HG23 THR A 52 2.048 5.658 1.019 1.00 0.00 H new ATOM 820 N GLY A 53 0.814 4.661 -3.718 1.00 0.00 N ATOM 821 CA GLY A 53 0.777 4.476 -5.159 1.00 0.00 C ATOM 822 C GLY A 53 -0.076 5.555 -5.828 1.00 0.00 C ATOM 823 O GLY A 53 -1.058 6.021 -5.252 1.00 0.00 O ATOM 0 H GLY A 53 -0.008 5.120 -3.326 1.00 0.00 H new ATOM 0 HA2 GLY A 53 1.790 4.508 -5.560 1.00 0.00 H new ATOM 0 HA3 GLY A 53 0.373 3.491 -5.393 1.00 0.00 H new ATOM 827 N THR A 54 0.329 5.922 -7.036 1.00 0.00 N ATOM 828 CA THR A 54 -0.386 6.937 -7.789 1.00 0.00 C ATOM 829 C THR A 54 -0.573 6.491 -9.241 1.00 0.00 C ATOM 830 O THR A 54 0.202 5.683 -9.750 1.00 0.00 O ATOM 831 CB THR A 54 0.379 8.255 -7.652 1.00 0.00 C ATOM 832 OG1 THR A 54 1.704 7.931 -8.066 1.00 0.00 O ATOM 833 CG2 THR A 54 0.540 8.689 -6.194 1.00 0.00 C ATOM 0 H THR A 54 1.144 5.534 -7.511 1.00 0.00 H new ATOM 0 HA THR A 54 -1.391 7.086 -7.395 1.00 0.00 H new ATOM 0 HB THR A 54 -0.140 9.036 -8.208 1.00 0.00 H new ATOM 0 HG1 THR A 54 2.269 8.730 -8.010 1.00 0.00 H new ATOM 0 HG21 THR A 54 1.090 9.629 -6.153 1.00 0.00 H new ATOM 0 HG22 THR A 54 -0.443 8.823 -5.744 1.00 0.00 H new ATOM 0 HG23 THR A 54 1.089 7.924 -5.645 1.00 0.00 H new ATOM 841 N GLY A 55 -1.605 7.038 -9.866 1.00 0.00 N ATOM 842 CA GLY A 55 -1.904 6.706 -11.249 1.00 0.00 C ATOM 843 C GLY A 55 -3.009 7.607 -11.802 1.00 0.00 C ATOM 844 O GLY A 55 -3.335 8.633 -11.207 1.00 0.00 O ATOM 0 H GLY A 55 -2.245 7.709 -9.440 1.00 0.00 H new ATOM 0 HA2 GLY A 55 -1.005 6.814 -11.855 1.00 0.00 H new ATOM 0 HA3 GLY A 55 -2.212 5.663 -11.318 1.00 0.00 H new ATOM 848 N PRO A 56 -3.570 7.181 -12.966 1.00 0.00 N ATOM 849 CA PRO A 56 -4.632 7.937 -13.606 1.00 0.00 C ATOM 850 C PRO A 56 -5.957 7.760 -12.862 1.00 0.00 C ATOM 851 O PRO A 56 -6.818 8.638 -12.902 1.00 0.00 O ATOM 852 CB PRO A 56 -4.679 7.418 -15.034 1.00 0.00 C ATOM 853 CG PRO A 56 -3.965 6.077 -15.014 1.00 0.00 C ATOM 854 CD PRO A 56 -3.209 5.971 -13.699 1.00 0.00 C ATOM 0 HA PRO A 56 -4.450 9.012 -13.592 1.00 0.00 H new ATOM 0 HB2 PRO A 56 -5.708 7.307 -15.376 1.00 0.00 H new ATOM 0 HB3 PRO A 56 -4.189 8.111 -15.718 1.00 0.00 H new ATOM 0 HG2 PRO A 56 -4.682 5.261 -15.109 1.00 0.00 H new ATOM 0 HG3 PRO A 56 -3.278 5.998 -15.857 1.00 0.00 H new ATOM 0 HD2 PRO A 56 -3.495 5.075 -13.149 1.00 0.00 H new ATOM 0 HD3 PRO A 56 -2.133 5.914 -13.864 1.00 0.00 H new ATOM 862 N ASN A 57 -6.080 6.619 -12.201 1.00 0.00 N ATOM 863 CA ASN A 57 -7.285 6.315 -11.448 1.00 0.00 C ATOM 864 C ASN A 57 -6.904 5.609 -10.146 1.00 0.00 C ATOM 865 O ASN A 57 -5.861 4.962 -10.068 1.00 0.00 O ATOM 866 CB ASN A 57 -8.207 5.384 -12.238 1.00 0.00 C ATOM 867 CG ASN A 57 -7.407 4.282 -12.936 1.00 0.00 C ATOM 868 OD1 ASN A 57 -6.190 4.234 -12.881 1.00 0.00 O ATOM 869 ND2 ASN A 57 -8.158 3.402 -13.592 1.00 0.00 N ATOM 0 H ASN A 57 -5.364 5.893 -12.171 1.00 0.00 H new ATOM 0 HA ASN A 57 -7.803 7.253 -11.248 1.00 0.00 H new ATOM 0 HB2 ASN A 57 -8.940 4.936 -11.566 1.00 0.00 H new ATOM 0 HB3 ASN A 57 -8.763 5.959 -12.978 1.00 0.00 H new ATOM 0 HD21 ASN A 57 -7.719 2.628 -14.090 1.00 0.00 H new ATOM 0 HD22 ASN A 57 -9.173 3.501 -13.597 1.00 0.00 H new ATOM 876 N LYS A 58 -7.771 5.757 -9.154 1.00 0.00 N ATOM 877 CA LYS A 58 -7.538 5.142 -7.859 1.00 0.00 C ATOM 878 C LYS A 58 -7.149 3.675 -8.058 1.00 0.00 C ATOM 879 O LYS A 58 -6.137 3.220 -7.527 1.00 0.00 O ATOM 880 CB LYS A 58 -8.751 5.338 -6.947 1.00 0.00 C ATOM 881 CG LYS A 58 -8.596 4.541 -5.650 1.00 0.00 C ATOM 882 CD LYS A 58 -9.933 3.938 -5.215 1.00 0.00 C ATOM 883 CE LYS A 58 -10.664 4.867 -4.244 1.00 0.00 C ATOM 884 NZ LYS A 58 -11.422 4.081 -3.245 1.00 0.00 N ATOM 0 H LYS A 58 -8.636 6.294 -9.222 1.00 0.00 H new ATOM 0 HA LYS A 58 -6.704 5.627 -7.351 1.00 0.00 H new ATOM 0 HB2 LYS A 58 -8.869 6.397 -6.716 1.00 0.00 H new ATOM 0 HB3 LYS A 58 -9.656 5.022 -7.466 1.00 0.00 H new ATOM 0 HG2 LYS A 58 -7.864 3.746 -5.792 1.00 0.00 H new ATOM 0 HG3 LYS A 58 -8.213 5.191 -4.863 1.00 0.00 H new ATOM 0 HD2 LYS A 58 -10.557 3.758 -6.091 1.00 0.00 H new ATOM 0 HD3 LYS A 58 -9.763 2.972 -4.741 1.00 0.00 H new ATOM 0 HE2 LYS A 58 -9.946 5.512 -3.738 1.00 0.00 H new ATOM 0 HE3 LYS A 58 -11.343 5.517 -4.795 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 -11.912 4.727 -2.594 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 -12.121 3.484 -3.731 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 -10.766 3.479 -2.707 1.00 0.00 H new ATOM 898 N LYS A 59 -7.974 2.977 -8.824 1.00 0.00 N ATOM 899 CA LYS A 59 -7.730 1.571 -9.100 1.00 0.00 C ATOM 900 C LYS A 59 -6.231 1.352 -9.319 1.00 0.00 C ATOM 901 O LYS A 59 -5.588 0.631 -8.558 1.00 0.00 O ATOM 902 CB LYS A 59 -8.598 1.095 -10.266 1.00 0.00 C ATOM 903 CG LYS A 59 -9.966 0.621 -9.773 1.00 0.00 C ATOM 904 CD LYS A 59 -9.855 -0.728 -9.059 1.00 0.00 C ATOM 905 CE LYS A 59 -10.916 -0.857 -7.964 1.00 0.00 C ATOM 906 NZ LYS A 59 -12.200 -1.318 -8.538 1.00 0.00 N ATOM 0 H LYS A 59 -8.812 3.359 -9.262 1.00 0.00 H new ATOM 0 HA LYS A 59 -8.021 0.959 -8.246 1.00 0.00 H new ATOM 0 HB2 LYS A 59 -8.727 1.906 -10.983 1.00 0.00 H new ATOM 0 HB3 LYS A 59 -8.095 0.283 -10.791 1.00 0.00 H new ATOM 0 HG2 LYS A 59 -10.389 1.362 -9.094 1.00 0.00 H new ATOM 0 HG3 LYS A 59 -10.651 0.535 -10.617 1.00 0.00 H new ATOM 0 HD2 LYS A 59 -9.972 -1.536 -9.781 1.00 0.00 H new ATOM 0 HD3 LYS A 59 -8.862 -0.832 -8.622 1.00 0.00 H new ATOM 0 HE2 LYS A 59 -10.578 -1.560 -7.203 1.00 0.00 H new ATOM 0 HE3 LYS A 59 -11.056 0.105 -7.470 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 -12.909 -1.400 -7.781 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 -12.529 -0.633 -9.248 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 -12.066 -2.246 -8.989 1.00 0.00 H new ATOM 920 N ILE A 60 -5.719 1.988 -10.363 1.00 0.00 N ATOM 921 CA ILE A 60 -4.309 1.872 -10.692 1.00 0.00 C ATOM 922 C ILE A 60 -3.471 2.325 -9.494 1.00 0.00 C ATOM 923 O ILE A 60 -2.485 1.680 -9.142 1.00 0.00 O ATOM 924 CB ILE A 60 -3.996 2.630 -11.983 1.00 0.00 C ATOM 925 CG1 ILE A 60 -4.766 2.039 -13.166 1.00 0.00 C ATOM 926 CG2 ILE A 60 -2.489 2.670 -12.244 1.00 0.00 C ATOM 927 CD1 ILE A 60 -4.464 2.806 -14.455 1.00 0.00 C ATOM 0 H ILE A 60 -6.256 2.585 -10.992 1.00 0.00 H new ATOM 0 HA ILE A 60 -4.048 0.832 -10.889 1.00 0.00 H new ATOM 0 HB ILE A 60 -4.330 3.661 -11.863 1.00 0.00 H new ATOM 0 HG12 ILE A 60 -4.498 0.990 -13.291 1.00 0.00 H new ATOM 0 HG13 ILE A 60 -5.836 2.072 -12.961 1.00 0.00 H new ATOM 0 HG21 ILE A 60 -2.294 3.215 -13.168 1.00 0.00 H new ATOM 0 HG22 ILE A 60 -1.989 3.171 -11.415 1.00 0.00 H new ATOM 0 HG23 ILE A 60 -2.108 1.653 -12.335 1.00 0.00 H new ATOM 0 HD11 ILE A 60 -5.024 2.366 -15.280 1.00 0.00 H new ATOM 0 HD12 ILE A 60 -4.756 3.849 -14.334 1.00 0.00 H new ATOM 0 HD13 ILE A 60 -3.397 2.750 -14.670 1.00 0.00 H new ATOM 939 N ALA A 61 -3.895 3.432 -8.901 1.00 0.00 N ATOM 940 CA ALA A 61 -3.196 3.979 -7.751 1.00 0.00 C ATOM 941 C ALA A 61 -2.952 2.865 -6.731 1.00 0.00 C ATOM 942 O ALA A 61 -1.824 2.664 -6.284 1.00 0.00 O ATOM 943 CB ALA A 61 -4.005 5.139 -7.166 1.00 0.00 C ATOM 0 H ALA A 61 -4.714 3.964 -9.196 1.00 0.00 H new ATOM 0 HA ALA A 61 -2.224 4.375 -8.045 1.00 0.00 H new ATOM 0 HB1 ALA A 61 -3.481 5.550 -6.303 1.00 0.00 H new ATOM 0 HB2 ALA A 61 -4.125 5.916 -7.921 1.00 0.00 H new ATOM 0 HB3 ALA A 61 -4.986 4.779 -6.857 1.00 0.00 H new ATOM 949 N LYS A 62 -4.029 2.171 -6.391 1.00 0.00 N ATOM 950 CA LYS A 62 -3.946 1.083 -5.432 1.00 0.00 C ATOM 951 C LYS A 62 -2.883 0.083 -5.892 1.00 0.00 C ATOM 952 O LYS A 62 -2.077 -0.385 -5.089 1.00 0.00 O ATOM 953 CB LYS A 62 -5.324 0.458 -5.211 1.00 0.00 C ATOM 954 CG LYS A 62 -5.229 -0.774 -4.308 1.00 0.00 C ATOM 955 CD LYS A 62 -6.052 -1.933 -4.873 1.00 0.00 C ATOM 956 CE LYS A 62 -7.482 -1.488 -5.187 1.00 0.00 C ATOM 957 NZ LYS A 62 -7.695 -1.423 -6.651 1.00 0.00 N ATOM 0 H LYS A 62 -4.963 2.341 -6.763 1.00 0.00 H new ATOM 0 HA LYS A 62 -3.631 1.457 -4.458 1.00 0.00 H new ATOM 0 HB2 LYS A 62 -5.992 1.192 -4.761 1.00 0.00 H new ATOM 0 HB3 LYS A 62 -5.758 0.177 -6.171 1.00 0.00 H new ATOM 0 HG2 LYS A 62 -4.187 -1.078 -4.210 1.00 0.00 H new ATOM 0 HG3 LYS A 62 -5.584 -0.525 -3.308 1.00 0.00 H new ATOM 0 HD2 LYS A 62 -5.578 -2.313 -5.778 1.00 0.00 H new ATOM 0 HD3 LYS A 62 -6.072 -2.753 -4.156 1.00 0.00 H new ATOM 0 HE2 LYS A 62 -8.192 -2.184 -4.741 1.00 0.00 H new ATOM 0 HE3 LYS A 62 -7.671 -0.511 -4.742 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 -8.322 -0.624 -6.875 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 -6.781 -1.291 -7.129 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 -8.132 -2.308 -6.978 1.00 0.00 H new ATOM 971 N LYS A 63 -2.916 -0.214 -7.183 1.00 0.00 N ATOM 972 CA LYS A 63 -1.966 -1.150 -7.759 1.00 0.00 C ATOM 973 C LYS A 63 -0.545 -0.626 -7.543 1.00 0.00 C ATOM 974 O LYS A 63 0.359 -1.392 -7.211 1.00 0.00 O ATOM 975 CB LYS A 63 -2.304 -1.422 -9.227 1.00 0.00 C ATOM 976 CG LYS A 63 -3.348 -2.533 -9.352 1.00 0.00 C ATOM 977 CD LYS A 63 -4.283 -2.277 -10.536 1.00 0.00 C ATOM 978 CE LYS A 63 -5.652 -1.788 -10.059 1.00 0.00 C ATOM 979 NZ LYS A 63 -6.729 -2.635 -10.619 1.00 0.00 N ATOM 0 H LYS A 63 -3.585 0.177 -7.846 1.00 0.00 H new ATOM 0 HA LYS A 63 -2.031 -2.115 -7.256 1.00 0.00 H new ATOM 0 HB2 LYS A 63 -2.680 -0.511 -9.692 1.00 0.00 H new ATOM 0 HB3 LYS A 63 -1.400 -1.705 -9.766 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -2.849 -3.493 -9.480 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -3.929 -2.596 -8.432 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -3.839 -1.535 -11.200 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -4.402 -3.193 -11.115 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -5.693 -1.810 -8.970 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -5.801 -0.752 -10.363 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -7.651 -2.289 -10.285 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -6.699 -2.593 -11.658 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -6.595 -3.618 -10.308 1.00 0.00 H new ATOM 993 N ASN A 64 -0.392 0.675 -7.740 1.00 0.00 N ATOM 994 CA ASN A 64 0.904 1.310 -7.570 1.00 0.00 C ATOM 995 C ASN A 64 1.305 1.254 -6.095 1.00 0.00 C ATOM 996 O ASN A 64 2.492 1.255 -5.770 1.00 0.00 O ATOM 997 CB ASN A 64 0.856 2.780 -7.991 1.00 0.00 C ATOM 998 CG ASN A 64 1.416 2.965 -9.403 1.00 0.00 C ATOM 999 OD1 ASN A 64 2.592 3.218 -9.604 1.00 0.00 O ATOM 1000 ND2 ASN A 64 0.510 2.824 -10.367 1.00 0.00 N ATOM 0 H ASN A 64 -1.144 1.307 -8.016 1.00 0.00 H new ATOM 0 HA ASN A 64 1.624 0.779 -8.193 1.00 0.00 H new ATOM 0 HB2 ASN A 64 -0.172 3.139 -7.954 1.00 0.00 H new ATOM 0 HB3 ASN A 64 1.430 3.383 -7.287 1.00 0.00 H new ATOM 0 HD21 ASN A 64 0.784 2.928 -11.344 1.00 0.00 H new ATOM 0 HD22 ASN A 64 -0.459 2.612 -10.129 1.00 0.00 H new ATOM 1007 N ALA A 65 0.294 1.207 -5.240 1.00 0.00 N ATOM 1008 CA ALA A 65 0.526 1.150 -3.807 1.00 0.00 C ATOM 1009 C ALA A 65 1.266 -0.145 -3.466 1.00 0.00 C ATOM 1010 O ALA A 65 2.332 -0.111 -2.853 1.00 0.00 O ATOM 1011 CB ALA A 65 -0.808 1.272 -3.068 1.00 0.00 C ATOM 0 H ALA A 65 -0.689 1.207 -5.513 1.00 0.00 H new ATOM 0 HA ALA A 65 1.153 1.982 -3.486 1.00 0.00 H new ATOM 0 HB1 ALA A 65 -0.634 1.229 -1.993 1.00 0.00 H new ATOM 0 HB2 ALA A 65 -1.279 2.222 -3.322 1.00 0.00 H new ATOM 0 HB3 ALA A 65 -1.463 0.452 -3.362 1.00 0.00 H new ATOM 1017 N ALA A 66 0.672 -1.255 -3.877 1.00 0.00 N ATOM 1018 CA ALA A 66 1.261 -2.558 -3.623 1.00 0.00 C ATOM 1019 C ALA A 66 2.661 -2.609 -4.238 1.00 0.00 C ATOM 1020 O ALA A 66 3.614 -3.037 -3.588 1.00 0.00 O ATOM 1021 CB ALA A 66 0.342 -3.651 -4.174 1.00 0.00 C ATOM 0 H ALA A 66 -0.212 -1.279 -4.385 1.00 0.00 H new ATOM 0 HA ALA A 66 1.365 -2.729 -2.552 1.00 0.00 H new ATOM 0 HB1 ALA A 66 0.784 -4.629 -3.983 1.00 0.00 H new ATOM 0 HB2 ALA A 66 -0.630 -3.591 -3.684 1.00 0.00 H new ATOM 0 HB3 ALA A 66 0.216 -3.513 -5.248 1.00 0.00 H new ATOM 1027 N GLU A 67 2.742 -2.165 -5.484 1.00 0.00 N ATOM 1028 CA GLU A 67 4.009 -2.155 -6.194 1.00 0.00 C ATOM 1029 C GLU A 67 5.113 -1.582 -5.302 1.00 0.00 C ATOM 1030 O GLU A 67 6.157 -2.206 -5.122 1.00 0.00 O ATOM 1031 CB GLU A 67 3.899 -1.369 -7.502 1.00 0.00 C ATOM 1032 CG GLU A 67 4.996 -1.783 -8.485 1.00 0.00 C ATOM 1033 CD GLU A 67 4.809 -1.092 -9.837 1.00 0.00 C ATOM 1034 OE1 GLU A 67 5.025 0.138 -9.881 1.00 0.00 O ATOM 1035 OE2 GLU A 67 4.455 -1.810 -10.797 1.00 0.00 O ATOM 0 H GLU A 67 1.950 -1.810 -6.020 1.00 0.00 H new ATOM 0 HA GLU A 67 4.269 -3.183 -6.447 1.00 0.00 H new ATOM 0 HB2 GLU A 67 2.920 -1.539 -7.951 1.00 0.00 H new ATOM 0 HB3 GLU A 67 3.974 -0.301 -7.296 1.00 0.00 H new ATOM 0 HG2 GLU A 67 5.973 -1.528 -8.074 1.00 0.00 H new ATOM 0 HG3 GLU A 67 4.979 -2.865 -8.620 1.00 0.00 H new ATOM 1042 N ALA A 68 4.843 -0.400 -4.767 1.00 0.00 N ATOM 1043 CA ALA A 68 5.800 0.264 -3.898 1.00 0.00 C ATOM 1044 C ALA A 68 6.026 -0.590 -2.649 1.00 0.00 C ATOM 1045 O ALA A 68 7.152 -0.704 -2.166 1.00 0.00 O ATOM 1046 CB ALA A 68 5.295 1.668 -3.561 1.00 0.00 C ATOM 0 H ALA A 68 3.976 0.115 -4.919 1.00 0.00 H new ATOM 0 HA ALA A 68 6.761 0.375 -4.400 1.00 0.00 H new ATOM 0 HB1 ALA A 68 6.013 2.166 -2.909 1.00 0.00 H new ATOM 0 HB2 ALA A 68 5.179 2.243 -4.480 1.00 0.00 H new ATOM 0 HB3 ALA A 68 4.333 1.597 -3.054 1.00 0.00 H new ATOM 1052 N MET A 69 4.938 -1.168 -2.161 1.00 0.00 N ATOM 1053 CA MET A 69 5.004 -2.008 -0.978 1.00 0.00 C ATOM 1054 C MET A 69 5.877 -3.240 -1.227 1.00 0.00 C ATOM 1055 O MET A 69 6.735 -3.572 -0.411 1.00 0.00 O ATOM 1056 CB MET A 69 3.593 -2.453 -0.588 1.00 0.00 C ATOM 1057 CG MET A 69 3.637 -3.516 0.512 1.00 0.00 C ATOM 1058 SD MET A 69 4.528 -2.892 1.927 1.00 0.00 S ATOM 1059 CE MET A 69 3.181 -2.162 2.844 1.00 0.00 C ATOM 0 H MET A 69 4.006 -1.071 -2.564 1.00 0.00 H new ATOM 0 HA MET A 69 5.449 -1.428 -0.169 1.00 0.00 H new ATOM 0 HB2 MET A 69 3.019 -1.593 -0.244 1.00 0.00 H new ATOM 0 HB3 MET A 69 3.079 -2.851 -1.463 1.00 0.00 H new ATOM 0 HG2 MET A 69 2.624 -3.793 0.803 1.00 0.00 H new ATOM 0 HG3 MET A 69 4.119 -4.419 0.138 1.00 0.00 H new ATOM 0 HE1 MET A 69 3.313 -2.364 3.907 1.00 0.00 H new ATOM 0 HE2 MET A 69 3.169 -1.085 2.678 1.00 0.00 H new ATOM 0 HE3 MET A 69 2.237 -2.591 2.508 1.00 0.00 H new ATOM 1069 N LEU A 70 5.627 -3.883 -2.358 1.00 0.00 N ATOM 1070 CA LEU A 70 6.380 -5.071 -2.725 1.00 0.00 C ATOM 1071 C LEU A 70 7.847 -4.693 -2.939 1.00 0.00 C ATOM 1072 O LEU A 70 8.744 -5.483 -2.645 1.00 0.00 O ATOM 1073 CB LEU A 70 5.740 -5.759 -3.932 1.00 0.00 C ATOM 1074 CG LEU A 70 4.248 -6.077 -3.810 1.00 0.00 C ATOM 1075 CD1 LEU A 70 3.546 -5.943 -5.163 1.00 0.00 C ATOM 1076 CD2 LEU A 70 4.031 -7.457 -3.186 1.00 0.00 C ATOM 0 H LEU A 70 4.914 -3.604 -3.032 1.00 0.00 H new ATOM 0 HA LEU A 70 6.353 -5.804 -1.918 1.00 0.00 H new ATOM 0 HB2 LEU A 70 5.886 -5.124 -4.806 1.00 0.00 H new ATOM 0 HB3 LEU A 70 6.275 -6.690 -4.121 1.00 0.00 H new ATOM 0 HG LEU A 70 3.797 -5.346 -3.140 1.00 0.00 H new ATOM 0 HD11 LEU A 70 2.487 -6.174 -5.048 1.00 0.00 H new ATOM 0 HD12 LEU A 70 3.657 -4.923 -5.531 1.00 0.00 H new ATOM 0 HD13 LEU A 70 3.994 -6.636 -5.875 1.00 0.00 H new ATOM 0 HD21 LEU A 70 2.962 -7.658 -3.111 1.00 0.00 H new ATOM 0 HD22 LEU A 70 4.500 -8.217 -3.811 1.00 0.00 H new ATOM 0 HD23 LEU A 70 4.476 -7.480 -2.191 1.00 0.00 H new ATOM 1088 N LEU A 71 8.047 -3.487 -3.449 1.00 0.00 N ATOM 1089 CA LEU A 71 9.390 -2.996 -3.706 1.00 0.00 C ATOM 1090 C LEU A 71 10.119 -2.799 -2.375 1.00 0.00 C ATOM 1091 O LEU A 71 11.313 -3.077 -2.271 1.00 0.00 O ATOM 1092 CB LEU A 71 9.343 -1.737 -4.574 1.00 0.00 C ATOM 1093 CG LEU A 71 9.552 -1.948 -6.074 1.00 0.00 C ATOM 1094 CD1 LEU A 71 8.575 -1.099 -6.889 1.00 0.00 C ATOM 1095 CD2 LEU A 71 11.007 -1.684 -6.468 1.00 0.00 C ATOM 0 H LEU A 71 7.301 -2.835 -3.691 1.00 0.00 H new ATOM 0 HA LEU A 71 9.961 -3.728 -4.278 1.00 0.00 H new ATOM 0 HB2 LEU A 71 8.377 -1.254 -4.426 1.00 0.00 H new ATOM 0 HB3 LEU A 71 10.104 -1.044 -4.215 1.00 0.00 H new ATOM 0 HG LEU A 71 9.340 -2.992 -6.304 1.00 0.00 H new ATOM 0 HD11 LEU A 71 8.745 -1.268 -7.952 1.00 0.00 H new ATOM 0 HD12 LEU A 71 7.552 -1.378 -6.636 1.00 0.00 H new ATOM 0 HD13 LEU A 71 8.730 -0.045 -6.660 1.00 0.00 H new ATOM 0 HD21 LEU A 71 11.128 -1.841 -7.540 1.00 0.00 H new ATOM 0 HD22 LEU A 71 11.270 -0.656 -6.220 1.00 0.00 H new ATOM 0 HD23 LEU A 71 11.661 -2.367 -5.925 1.00 0.00 H new ATOM 1107 N GLN A 72 9.371 -2.321 -1.392 1.00 0.00 N ATOM 1108 CA GLN A 72 9.931 -2.084 -0.072 1.00 0.00 C ATOM 1109 C GLN A 72 10.145 -3.411 0.660 1.00 0.00 C ATOM 1110 O GLN A 72 11.122 -3.570 1.391 1.00 0.00 O ATOM 1111 CB GLN A 72 9.038 -1.146 0.742 1.00 0.00 C ATOM 1112 CG GLN A 72 8.469 -1.860 1.970 1.00 0.00 C ATOM 1113 CD GLN A 72 7.696 -0.886 2.862 1.00 0.00 C ATOM 1114 OE1 GLN A 72 8.167 -0.444 3.897 1.00 0.00 O ATOM 1115 NE2 GLN A 72 6.486 -0.577 2.404 1.00 0.00 N ATOM 0 H GLN A 72 8.381 -2.091 -1.483 1.00 0.00 H new ATOM 0 HA GLN A 72 10.899 -1.597 -0.191 1.00 0.00 H new ATOM 0 HB2 GLN A 72 9.612 -0.274 1.057 1.00 0.00 H new ATOM 0 HB3 GLN A 72 8.222 -0.782 0.118 1.00 0.00 H new ATOM 0 HG2 GLN A 72 7.811 -2.668 1.652 1.00 0.00 H new ATOM 0 HG3 GLN A 72 9.280 -2.314 2.539 1.00 0.00 H new ATOM 0 HE21 GLN A 72 6.153 -0.983 1.530 1.00 0.00 H new ATOM 0 HE22 GLN A 72 5.892 0.066 2.927 1.00 0.00 H new ATOM 1124 N LEU A 73 9.216 -4.329 0.438 1.00 0.00 N ATOM 1125 CA LEU A 73 9.291 -5.636 1.067 1.00 0.00 C ATOM 1126 C LEU A 73 10.513 -6.385 0.533 1.00 0.00 C ATOM 1127 O LEU A 73 11.086 -7.223 1.229 1.00 0.00 O ATOM 1128 CB LEU A 73 7.976 -6.396 0.883 1.00 0.00 C ATOM 1129 CG LEU A 73 6.782 -5.875 1.687 1.00 0.00 C ATOM 1130 CD1 LEU A 73 5.532 -6.716 1.420 1.00 0.00 C ATOM 1131 CD2 LEU A 73 7.115 -5.800 3.178 1.00 0.00 C ATOM 0 H LEU A 73 8.407 -4.193 -0.169 1.00 0.00 H new ATOM 0 HA LEU A 73 9.425 -5.533 2.144 1.00 0.00 H new ATOM 0 HB2 LEU A 73 7.713 -6.376 -0.175 1.00 0.00 H new ATOM 0 HB3 LEU A 73 8.142 -7.439 1.151 1.00 0.00 H new ATOM 0 HG LEU A 73 6.564 -4.860 1.355 1.00 0.00 H new ATOM 0 HD11 LEU A 73 4.699 -6.325 2.003 1.00 0.00 H new ATOM 0 HD12 LEU A 73 5.284 -6.673 0.359 1.00 0.00 H new ATOM 0 HD13 LEU A 73 5.721 -7.750 1.707 1.00 0.00 H new ATOM 0 HD21 LEU A 73 6.250 -5.427 3.726 1.00 0.00 H new ATOM 0 HD22 LEU A 73 7.375 -6.794 3.543 1.00 0.00 H new ATOM 0 HD23 LEU A 73 7.958 -5.126 3.329 1.00 0.00 H new ATOM 1143 N GLY A 74 10.878 -6.057 -0.698 1.00 0.00 N ATOM 1144 CA GLY A 74 12.022 -6.689 -1.333 1.00 0.00 C ATOM 1145 C GLY A 74 11.578 -7.821 -2.261 1.00 0.00 C ATOM 1146 O GLY A 74 12.275 -8.825 -2.399 1.00 0.00 O ATOM 0 H GLY A 74 10.402 -5.362 -1.272 1.00 0.00 H new ATOM 0 HA2 GLY A 74 12.583 -5.947 -1.901 1.00 0.00 H new ATOM 0 HA3 GLY A 74 12.695 -7.082 -0.571 1.00 0.00 H new ATOM 1150 N TYR A 75 10.420 -7.622 -2.873 1.00 0.00 N ATOM 1151 CA TYR A 75 9.874 -8.614 -3.784 1.00 0.00 C ATOM 1152 C TYR A 75 10.008 -8.156 -5.238 1.00 0.00 C ATOM 1153 O TYR A 75 9.838 -8.951 -6.161 1.00 0.00 O ATOM 1154 CB TYR A 75 8.390 -8.736 -3.435 1.00 0.00 C ATOM 1155 CG TYR A 75 8.115 -9.515 -2.147 1.00 0.00 C ATOM 1156 CD1 TYR A 75 8.615 -9.058 -0.945 1.00 0.00 C ATOM 1157 CD2 TYR A 75 7.367 -10.674 -2.188 1.00 0.00 C ATOM 1158 CE1 TYR A 75 8.356 -9.792 0.268 1.00 0.00 C ATOM 1159 CE2 TYR A 75 7.109 -11.408 -0.976 1.00 0.00 C ATOM 1160 CZ TYR A 75 7.616 -10.930 0.192 1.00 0.00 C ATOM 1161 OH TYR A 75 7.372 -11.622 1.337 1.00 0.00 O ATOM 0 H TYR A 75 9.844 -6.788 -2.756 1.00 0.00 H new ATOM 0 HA TYR A 75 10.406 -9.560 -3.684 1.00 0.00 H new ATOM 0 HB2 TYR A 75 7.966 -7.736 -3.340 1.00 0.00 H new ATOM 0 HB3 TYR A 75 7.872 -9.225 -4.260 1.00 0.00 H new ATOM 0 HD1 TYR A 75 9.200 -8.151 -0.913 1.00 0.00 H new ATOM 0 HD2 TYR A 75 6.975 -11.031 -3.129 1.00 0.00 H new ATOM 0 HE1 TYR A 75 8.741 -9.446 1.216 1.00 0.00 H new ATOM 0 HE2 TYR A 75 6.526 -12.317 -0.994 1.00 0.00 H new ATOM 0 HH TYR A 75 6.830 -12.413 1.132 1.00 0.00 H new