USER MOD reduce.3.24.130724 H: found=0, std=0, add=585, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 586 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 16 HIS : no HD1:sc= -0.118 X(o=-0.12,f=0) USER MOD Single : A 18 ASN : amide:sc= -0.0192 K(o=-0.019,f=-1.1) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 GLN : amide:sc= -0.0525 X(o=-0.053,f=0) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= -0.425 X(o=-0.42,f=-0.59) USER MOD Single : A 32 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0245) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 HIS : no HD1:sc= -0.558 K(o=-0.56,f=-1.2) USER MOD Single : A 37 THR OG1 : rot 180:sc= -0.273 USER MOD Single : A 40 SER OG : rot 48:sc= 1.17 USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 MET CE :methyl -155:sc= -2.91! (180deg=-4.68!) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 TYR OH : rot 180:sc= 0 USER MOD Single : A 47 SER OG : rot 180:sc= -0.688 USER MOD Single : A 50 GLN : amide:sc= -0.152 X(o=-0.15,f=-0.15) USER MOD Single : A 53 SER OG : rot 180:sc= 0 USER MOD Single : A 54 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 56 GLN : amide:sc= -0.362 X(o=-0.36,f=-0.0061) USER MOD Single : A 64 GLN : amide:sc= -0.451 X(o=-0.45,f=-0.74) USER MOD Single : A 67 ASN : amide:sc= 0 X(o=0,f=-0.12) USER MOD Single : A 69 THR OG1 : rot 180:sc= 0 USER MOD Single : A 71 THR OG1 : rot 180:sc= -1.07 USER MOD Single : A 74 GLN : amide:sc= -0.184 X(o=-0.18,f=-0.68) USER MOD Single : A 77 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 82 THR OG1 : rot 180:sc= 0 USER MOD Single : A 87 GLN : amide:sc= -0.558 K(o=-0.56,f=-0.037) USER MOD ----------------------------------------------------------------- ATOM 17 N ASP A 15 -18.712 -2.912 2.381 1.00 0.00 N ATOM 18 CA ASP A 15 -17.715 -3.775 1.751 1.00 0.00 C ATOM 19 C ASP A 15 -16.314 -3.174 1.864 1.00 0.00 C ATOM 20 O ASP A 15 -16.153 -1.951 1.895 1.00 0.00 O ATOM 21 CB ASP A 15 -18.068 -4.003 0.276 1.00 0.00 C ATOM 22 CG ASP A 15 -17.550 -5.328 -0.248 1.00 0.00 C ATOM 23 OD1 ASP A 15 -16.343 -5.416 -0.545 1.00 0.00 O ATOM 24 OD2 ASP A 15 -18.353 -6.279 -0.359 1.00 0.00 O ATOM 0 HA ASP A 15 -17.720 -4.731 2.274 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -19.151 -3.967 0.155 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -17.653 -3.192 -0.323 1.00 0.00 H new ATOM 29 N HIS A 16 -15.303 -4.042 1.921 1.00 0.00 N ATOM 30 CA HIS A 16 -13.913 -3.602 2.026 1.00 0.00 C ATOM 31 C HIS A 16 -13.028 -4.357 1.038 1.00 0.00 C ATOM 32 O HIS A 16 -13.187 -5.565 0.852 1.00 0.00 O ATOM 33 CB HIS A 16 -13.395 -3.807 3.450 1.00 0.00 C ATOM 34 CG HIS A 16 -13.746 -2.688 4.381 1.00 0.00 C ATOM 35 ND1 HIS A 16 -14.940 -2.627 5.070 1.00 0.00 N ATOM 36 CD2 HIS A 16 -13.052 -1.581 4.737 1.00 0.00 C ATOM 37 CE1 HIS A 16 -14.963 -1.533 5.810 1.00 0.00 C ATOM 38 NE2 HIS A 16 -13.830 -0.882 5.625 1.00 0.00 N ATOM 0 H HIS A 16 -15.422 -5.055 1.896 1.00 0.00 H new ATOM 0 HA HIS A 16 -13.876 -2.540 1.784 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -13.801 -4.738 3.845 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -12.311 -3.918 3.421 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -12.069 -1.301 4.387 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -15.771 -1.224 6.456 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -13.574 -0.001 6.071 1.00 0.00 H new ATOM 47 N ILE A 17 -12.095 -3.639 0.408 1.00 0.00 N ATOM 48 CA ILE A 17 -11.188 -4.246 -0.567 1.00 0.00 C ATOM 49 C ILE A 17 -10.032 -4.970 0.118 1.00 0.00 C ATOM 50 O ILE A 17 -9.330 -4.398 0.955 1.00 0.00 O ATOM 51 CB ILE A 17 -10.629 -3.207 -1.570 1.00 0.00 C ATOM 52 CG1 ILE A 17 -9.797 -2.139 -0.853 1.00 0.00 C ATOM 53 CG2 ILE A 17 -11.770 -2.562 -2.346 1.00 0.00 C ATOM 54 CD1 ILE A 17 -9.310 -1.034 -1.766 1.00 0.00 C ATOM 0 H ILE A 17 -11.949 -2.640 0.555 1.00 0.00 H new ATOM 0 HA ILE A 17 -11.781 -4.973 -1.123 1.00 0.00 H new ATOM 0 HB ILE A 17 -9.974 -3.726 -2.270 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -10.395 -1.701 -0.054 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -8.937 -2.616 -0.383 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -11.366 -1.833 -3.048 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -12.317 -3.329 -2.894 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -12.445 -2.061 -1.652 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -8.729 -0.315 -1.189 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -8.685 -1.460 -2.551 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -10.165 -0.531 -2.216 1.00 0.00 H new ATOM 66 N ASN A 18 -9.847 -6.238 -0.245 1.00 0.00 N ATOM 67 CA ASN A 18 -8.784 -7.063 0.325 1.00 0.00 C ATOM 68 C ASN A 18 -7.483 -6.901 -0.461 1.00 0.00 C ATOM 69 O ASN A 18 -7.345 -7.431 -1.565 1.00 0.00 O ATOM 70 CB ASN A 18 -9.203 -8.537 0.339 1.00 0.00 C ATOM 71 CG ASN A 18 -10.326 -8.814 1.322 1.00 0.00 C ATOM 72 OD1 ASN A 18 -11.420 -8.263 1.204 1.00 0.00 O ATOM 73 ND2 ASN A 18 -10.062 -9.671 2.302 1.00 0.00 N ATOM 0 H ASN A 18 -10.424 -6.719 -0.936 1.00 0.00 H new ATOM 0 HA ASN A 18 -8.613 -6.730 1.349 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -9.520 -8.831 -0.662 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -8.341 -9.154 0.594 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -10.780 -9.894 2.992 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -9.142 -10.107 2.365 1.00 0.00 H new ATOM 80 N LEU A 19 -6.531 -6.169 0.119 1.00 0.00 N ATOM 81 CA LEU A 19 -5.240 -5.940 -0.523 1.00 0.00 C ATOM 82 C LEU A 19 -4.120 -6.654 0.229 1.00 0.00 C ATOM 83 O LEU A 19 -3.939 -6.449 1.431 1.00 0.00 O ATOM 84 CB LEU A 19 -4.938 -4.441 -0.605 1.00 0.00 C ATOM 85 CG LEU A 19 -5.227 -3.795 -1.962 1.00 0.00 C ATOM 86 CD1 LEU A 19 -6.685 -3.365 -2.054 1.00 0.00 C ATOM 87 CD2 LEU A 19 -4.300 -2.610 -2.193 1.00 0.00 C ATOM 0 H LEU A 19 -6.631 -5.725 1.032 1.00 0.00 H new ATOM 0 HA LEU A 19 -5.294 -6.347 -1.533 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -5.523 -3.926 0.157 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -3.887 -4.284 -0.361 1.00 0.00 H new ATOM 0 HG LEU A 19 -5.042 -4.534 -2.742 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -6.869 -2.908 -3.026 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -7.329 -4.236 -1.934 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -6.902 -2.643 -1.267 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -4.518 -2.161 -3.162 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -4.453 -1.870 -1.408 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -3.264 -2.949 -2.175 1.00 0.00 H new ATOM 99 N LYS A 20 -3.368 -7.487 -0.489 1.00 0.00 N ATOM 100 CA LYS A 20 -2.259 -8.228 0.103 1.00 0.00 C ATOM 101 C LYS A 20 -0.939 -7.502 -0.146 1.00 0.00 C ATOM 102 O LYS A 20 -0.390 -7.556 -1.249 1.00 0.00 O ATOM 103 CB LYS A 20 -2.199 -9.649 -0.469 1.00 0.00 C ATOM 104 CG LYS A 20 -2.928 -10.680 0.379 1.00 0.00 C ATOM 105 CD LYS A 20 -4.422 -10.691 0.085 1.00 0.00 C ATOM 106 CE LYS A 20 -4.798 -11.821 -0.864 1.00 0.00 C ATOM 107 NZ LYS A 20 -6.228 -12.220 -0.725 1.00 0.00 N ATOM 0 H LYS A 20 -3.508 -7.665 -1.484 1.00 0.00 H new ATOM 0 HA LYS A 20 -2.423 -8.292 1.179 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -2.628 -9.646 -1.471 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.155 -9.947 -0.570 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -2.512 -11.669 0.188 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -2.766 -10.464 1.435 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -4.976 -10.799 1.017 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -4.715 -9.736 -0.351 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -4.608 -11.509 -1.891 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -4.161 -12.684 -0.669 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -6.439 -12.992 -1.390 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -6.405 -12.543 0.248 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -6.838 -11.405 -0.936 1.00 0.00 H new ATOM 121 N VAL A 21 -0.440 -6.815 0.882 1.00 0.00 N ATOM 122 CA VAL A 21 0.813 -6.070 0.770 1.00 0.00 C ATOM 123 C VAL A 21 2.019 -6.985 0.964 1.00 0.00 C ATOM 124 O VAL A 21 2.145 -7.649 1.996 1.00 0.00 O ATOM 125 CB VAL A 21 0.890 -4.918 1.796 1.00 0.00 C ATOM 126 CG1 VAL A 21 2.064 -4.000 1.481 1.00 0.00 C ATOM 127 CG2 VAL A 21 -0.415 -4.133 1.830 1.00 0.00 C ATOM 0 H VAL A 21 -0.883 -6.759 1.799 1.00 0.00 H new ATOM 0 HA VAL A 21 0.833 -5.649 -0.235 1.00 0.00 H new ATOM 0 HB VAL A 21 1.048 -5.351 2.784 1.00 0.00 H new ATOM 0 HG11 VAL A 21 2.103 -3.194 2.214 1.00 0.00 H new ATOM 0 HG12 VAL A 21 2.992 -4.570 1.519 1.00 0.00 H new ATOM 0 HG13 VAL A 21 1.938 -3.578 0.484 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -0.336 -3.327 2.560 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -0.612 -3.712 0.844 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -1.232 -4.798 2.110 1.00 0.00 H new ATOM 137 N ALA A 22 2.904 -7.009 -0.032 1.00 0.00 N ATOM 138 CA ALA A 22 4.104 -7.836 0.026 1.00 0.00 C ATOM 139 C ALA A 22 5.364 -6.978 -0.007 1.00 0.00 C ATOM 140 O ALA A 22 5.760 -6.482 -1.060 1.00 0.00 O ATOM 141 CB ALA A 22 4.110 -8.840 -1.117 1.00 0.00 C ATOM 0 H ALA A 22 2.810 -6.464 -0.889 1.00 0.00 H new ATOM 0 HA ALA A 22 4.095 -8.381 0.970 1.00 0.00 H new ATOM 0 HB1 ALA A 22 5.012 -9.450 -1.061 1.00 0.00 H new ATOM 0 HB2 ALA A 22 3.232 -9.482 -1.042 1.00 0.00 H new ATOM 0 HB3 ALA A 22 4.091 -8.308 -2.068 1.00 0.00 H new ATOM 147 N GLY A 23 5.988 -6.805 1.157 1.00 0.00 N ATOM 148 CA GLY A 23 7.199 -6.007 1.245 1.00 0.00 C ATOM 149 C GLY A 23 8.439 -6.792 0.865 1.00 0.00 C ATOM 150 O GLY A 23 8.472 -8.017 1.002 1.00 0.00 O ATOM 0 H GLY A 23 5.675 -7.204 2.042 1.00 0.00 H new ATOM 0 HA2 GLY A 23 7.107 -5.140 0.591 1.00 0.00 H new ATOM 0 HA3 GLY A 23 7.309 -5.630 2.262 1.00 0.00 H new ATOM 154 N GLN A 24 9.464 -6.082 0.393 1.00 0.00 N ATOM 155 CA GLN A 24 10.723 -6.712 -0.005 1.00 0.00 C ATOM 156 C GLN A 24 11.371 -7.453 1.165 1.00 0.00 C ATOM 157 O GLN A 24 12.015 -8.486 0.970 1.00 0.00 O ATOM 158 CB GLN A 24 11.694 -5.664 -0.554 1.00 0.00 C ATOM 159 CG GLN A 24 12.810 -6.249 -1.404 1.00 0.00 C ATOM 160 CD GLN A 24 13.901 -5.239 -1.710 1.00 0.00 C ATOM 161 OE1 GLN A 24 14.655 -4.836 -0.824 1.00 0.00 O ATOM 162 NE2 GLN A 24 13.990 -4.823 -2.968 1.00 0.00 N ATOM 0 H GLN A 24 9.447 -5.069 0.277 1.00 0.00 H new ATOM 0 HA GLN A 24 10.496 -7.438 -0.786 1.00 0.00 H new ATOM 0 HB2 GLN A 24 11.136 -4.942 -1.150 1.00 0.00 H new ATOM 0 HB3 GLN A 24 12.134 -5.117 0.280 1.00 0.00 H new ATOM 0 HG2 GLN A 24 13.246 -7.104 -0.887 1.00 0.00 H new ATOM 0 HG3 GLN A 24 12.392 -6.622 -2.339 1.00 0.00 H new ATOM 0 HE21 GLN A 24 13.345 -5.183 -3.671 1.00 0.00 H new ATOM 0 HE22 GLN A 24 14.704 -4.144 -3.231 1.00 0.00 H new ATOM 171 N ASP A 25 11.198 -6.923 2.378 1.00 0.00 N ATOM 172 CA ASP A 25 11.767 -7.539 3.575 1.00 0.00 C ATOM 173 C ASP A 25 11.213 -8.950 3.796 1.00 0.00 C ATOM 174 O ASP A 25 11.910 -9.820 4.322 1.00 0.00 O ATOM 175 CB ASP A 25 11.488 -6.671 4.806 1.00 0.00 C ATOM 176 CG ASP A 25 12.469 -6.932 5.935 1.00 0.00 C ATOM 177 OD1 ASP A 25 13.691 -6.815 5.701 1.00 0.00 O ATOM 178 OD2 ASP A 25 12.014 -7.251 7.052 1.00 0.00 O ATOM 0 H ASP A 25 10.669 -6.069 2.555 1.00 0.00 H new ATOM 0 HA ASP A 25 12.844 -7.616 3.426 1.00 0.00 H new ATOM 0 HB2 ASP A 25 11.535 -5.619 4.523 1.00 0.00 H new ATOM 0 HB3 ASP A 25 10.474 -6.861 5.158 1.00 0.00 H new ATOM 183 N GLY A 26 9.958 -9.169 3.388 1.00 0.00 N ATOM 184 CA GLY A 26 9.338 -10.474 3.549 1.00 0.00 C ATOM 185 C GLY A 26 8.130 -10.435 4.466 1.00 0.00 C ATOM 186 O GLY A 26 8.240 -10.732 5.656 1.00 0.00 O ATOM 0 H GLY A 26 9.364 -8.465 2.950 1.00 0.00 H new ATOM 0 HA2 GLY A 26 9.036 -10.852 2.572 1.00 0.00 H new ATOM 0 HA3 GLY A 26 10.071 -11.174 3.949 1.00 0.00 H new ATOM 190 N SER A 27 6.973 -10.067 3.912 1.00 0.00 N ATOM 191 CA SER A 27 5.738 -9.991 4.691 1.00 0.00 C ATOM 192 C SER A 27 4.507 -10.088 3.789 1.00 0.00 C ATOM 193 O SER A 27 4.555 -9.710 2.617 1.00 0.00 O ATOM 194 CB SER A 27 5.696 -8.685 5.494 1.00 0.00 C ATOM 195 OG SER A 27 4.611 -8.679 6.405 1.00 0.00 O ATOM 0 H SER A 27 6.867 -9.818 2.929 1.00 0.00 H new ATOM 0 HA SER A 27 5.724 -10.836 5.379 1.00 0.00 H new ATOM 0 HB2 SER A 27 6.632 -8.559 6.038 1.00 0.00 H new ATOM 0 HB3 SER A 27 5.607 -7.839 4.813 1.00 0.00 H new ATOM 0 HG SER A 27 4.608 -7.836 6.905 1.00 0.00 H new ATOM 201 N VAL A 28 3.407 -10.599 4.348 1.00 0.00 N ATOM 202 CA VAL A 28 2.156 -10.749 3.605 1.00 0.00 C ATOM 203 C VAL A 28 0.954 -10.418 4.489 1.00 0.00 C ATOM 204 O VAL A 28 0.435 -11.282 5.201 1.00 0.00 O ATOM 205 CB VAL A 28 1.992 -12.181 3.045 1.00 0.00 C ATOM 206 CG1 VAL A 28 0.792 -12.253 2.111 1.00 0.00 C ATOM 207 CG2 VAL A 28 3.259 -12.635 2.331 1.00 0.00 C ATOM 0 H VAL A 28 3.359 -10.916 5.316 1.00 0.00 H new ATOM 0 HA VAL A 28 2.199 -10.049 2.770 1.00 0.00 H new ATOM 0 HB VAL A 28 1.818 -12.857 3.883 1.00 0.00 H new ATOM 0 HG11 VAL A 28 0.691 -13.268 1.726 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -0.111 -11.981 2.657 1.00 0.00 H new ATOM 0 HG13 VAL A 28 0.936 -11.562 1.280 1.00 0.00 H new ATOM 0 HG21 VAL A 28 3.118 -13.645 1.946 1.00 0.00 H new ATOM 0 HG22 VAL A 28 3.473 -11.958 1.504 1.00 0.00 H new ATOM 0 HG23 VAL A 28 4.094 -12.627 3.031 1.00 0.00 H new ATOM 217 N VAL A 29 0.517 -9.160 4.439 1.00 0.00 N ATOM 218 CA VAL A 29 -0.623 -8.708 5.234 1.00 0.00 C ATOM 219 C VAL A 29 -1.814 -8.366 4.341 1.00 0.00 C ATOM 220 O VAL A 29 -1.655 -7.730 3.297 1.00 0.00 O ATOM 221 CB VAL A 29 -0.264 -7.474 6.090 1.00 0.00 C ATOM 222 CG1 VAL A 29 -1.387 -7.148 7.067 1.00 0.00 C ATOM 223 CG2 VAL A 29 1.049 -7.695 6.832 1.00 0.00 C ATOM 0 H VAL A 29 0.936 -8.436 3.856 1.00 0.00 H new ATOM 0 HA VAL A 29 -0.891 -9.531 5.896 1.00 0.00 H new ATOM 0 HB VAL A 29 -0.138 -6.623 5.421 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -1.112 -6.275 7.659 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -2.302 -6.937 6.513 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -1.552 -7.998 7.729 1.00 0.00 H new ATOM 0 HG21 VAL A 29 1.283 -6.813 7.429 1.00 0.00 H new ATOM 0 HG22 VAL A 29 0.956 -8.562 7.486 1.00 0.00 H new ATOM 0 HG23 VAL A 29 1.849 -7.868 6.112 1.00 0.00 H new ATOM 233 N GLN A 30 -3.007 -8.787 4.764 1.00 0.00 N ATOM 234 CA GLN A 30 -4.233 -8.527 4.009 1.00 0.00 C ATOM 235 C GLN A 30 -4.996 -7.337 4.597 1.00 0.00 C ATOM 236 O GLN A 30 -5.880 -7.504 5.442 1.00 0.00 O ATOM 237 CB GLN A 30 -5.129 -9.775 3.977 1.00 0.00 C ATOM 238 CG GLN A 30 -5.380 -10.401 5.344 1.00 0.00 C ATOM 239 CD GLN A 30 -4.366 -11.476 5.693 1.00 0.00 C ATOM 240 OE1 GLN A 30 -4.128 -12.396 4.910 1.00 0.00 O ATOM 241 NE2 GLN A 30 -3.759 -11.366 6.871 1.00 0.00 N ATOM 0 H GLN A 30 -3.150 -9.311 5.628 1.00 0.00 H new ATOM 0 HA GLN A 30 -3.950 -8.280 2.986 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -6.087 -9.509 3.531 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -4.671 -10.521 3.327 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -5.354 -9.622 6.106 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -6.381 -10.832 5.363 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -3.985 -10.588 7.491 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -3.067 -12.060 7.155 1.00 0.00 H new ATOM 250 N PHE A 31 -4.648 -6.135 4.142 1.00 0.00 N ATOM 251 CA PHE A 31 -5.296 -4.915 4.616 1.00 0.00 C ATOM 252 C PHE A 31 -6.637 -4.698 3.914 1.00 0.00 C ATOM 253 O PHE A 31 -6.730 -4.802 2.689 1.00 0.00 O ATOM 254 CB PHE A 31 -4.385 -3.706 4.388 1.00 0.00 C ATOM 255 CG PHE A 31 -4.028 -2.974 5.651 1.00 0.00 C ATOM 256 CD1 PHE A 31 -4.918 -2.078 6.223 1.00 0.00 C ATOM 257 CD2 PHE A 31 -2.803 -3.180 6.265 1.00 0.00 C ATOM 258 CE1 PHE A 31 -4.592 -1.402 7.383 1.00 0.00 C ATOM 259 CE2 PHE A 31 -2.471 -2.507 7.425 1.00 0.00 C ATOM 260 CZ PHE A 31 -3.367 -1.616 7.985 1.00 0.00 C ATOM 0 H PHE A 31 -3.920 -5.980 3.445 1.00 0.00 H new ATOM 0 HA PHE A 31 -5.481 -5.025 5.684 1.00 0.00 H new ATOM 0 HB2 PHE A 31 -3.469 -4.039 3.900 1.00 0.00 H new ATOM 0 HB3 PHE A 31 -4.877 -3.015 3.704 1.00 0.00 H new ATOM 0 HD1 PHE A 31 -5.877 -1.907 5.757 1.00 0.00 H new ATOM 0 HD2 PHE A 31 -2.099 -3.875 5.832 1.00 0.00 H new ATOM 0 HE1 PHE A 31 -5.294 -0.707 7.819 1.00 0.00 H new ATOM 0 HE2 PHE A 31 -1.513 -2.677 7.893 1.00 0.00 H new ATOM 0 HZ PHE A 31 -3.110 -1.088 8.891 1.00 0.00 H new ATOM 270 N LYS A 32 -7.670 -4.394 4.699 1.00 0.00 N ATOM 271 CA LYS A 32 -9.005 -4.159 4.156 1.00 0.00 C ATOM 272 C LYS A 32 -9.408 -2.694 4.316 1.00 0.00 C ATOM 273 O LYS A 32 -9.887 -2.283 5.375 1.00 0.00 O ATOM 274 CB LYS A 32 -10.026 -5.067 4.846 1.00 0.00 C ATOM 275 CG LYS A 32 -10.195 -6.419 4.168 1.00 0.00 C ATOM 276 CD LYS A 32 -11.643 -6.887 4.198 1.00 0.00 C ATOM 277 CE LYS A 32 -12.159 -7.045 5.623 1.00 0.00 C ATOM 278 NZ LYS A 32 -11.491 -8.170 6.340 1.00 0.00 N ATOM 0 H LYS A 32 -7.607 -4.305 5.713 1.00 0.00 H new ATOM 0 HA LYS A 32 -8.986 -4.394 3.092 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -9.720 -5.224 5.880 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -10.991 -4.560 4.873 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -9.855 -6.353 3.134 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -9.564 -7.156 4.664 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -12.267 -6.171 3.663 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -11.728 -7.839 3.673 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -11.996 -6.118 6.172 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -13.235 -7.217 5.601 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -11.930 -8.296 7.274 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -11.596 -9.045 5.787 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -10.481 -7.955 6.459 1.00 0.00 H new ATOM 292 N ILE A 33 -9.206 -1.912 3.255 1.00 0.00 N ATOM 293 CA ILE A 33 -9.544 -0.490 3.268 1.00 0.00 C ATOM 294 C ILE A 33 -10.790 -0.209 2.425 1.00 0.00 C ATOM 295 O ILE A 33 -11.361 -1.121 1.824 1.00 0.00 O ATOM 296 CB ILE A 33 -8.373 0.377 2.746 1.00 0.00 C ATOM 297 CG1 ILE A 33 -8.005 -0.020 1.312 1.00 0.00 C ATOM 298 CG2 ILE A 33 -7.166 0.248 3.665 1.00 0.00 C ATOM 299 CD1 ILE A 33 -7.642 1.156 0.431 1.00 0.00 C ATOM 0 H ILE A 33 -8.809 -2.241 2.375 1.00 0.00 H new ATOM 0 HA ILE A 33 -9.745 -0.225 4.306 1.00 0.00 H new ATOM 0 HB ILE A 33 -8.692 1.419 2.740 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -7.165 -0.715 1.340 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -8.844 -0.553 0.865 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -6.351 0.864 3.284 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -7.435 0.581 4.667 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -6.847 -0.794 3.702 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -7.393 0.799 -0.568 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -8.488 1.841 0.372 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -6.783 1.676 0.855 1.00 0.00 H new ATOM 311 N LYS A 34 -11.203 1.059 2.382 1.00 0.00 N ATOM 312 CA LYS A 34 -12.375 1.457 1.607 1.00 0.00 C ATOM 313 C LYS A 34 -11.962 2.015 0.245 1.00 0.00 C ATOM 314 O LYS A 34 -10.889 2.605 0.104 1.00 0.00 O ATOM 315 CB LYS A 34 -13.207 2.493 2.375 1.00 0.00 C ATOM 316 CG LYS A 34 -12.512 3.835 2.568 1.00 0.00 C ATOM 317 CD LYS A 34 -12.289 4.143 4.041 1.00 0.00 C ATOM 318 CE LYS A 34 -12.484 5.623 4.339 1.00 0.00 C ATOM 319 NZ LYS A 34 -13.825 5.904 4.927 1.00 0.00 N ATOM 0 H LYS A 34 -10.743 1.825 2.874 1.00 0.00 H new ATOM 0 HA LYS A 34 -12.988 0.570 1.445 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -14.145 2.655 1.843 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -13.462 2.085 3.353 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -11.554 3.827 2.048 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -13.113 4.625 2.117 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -12.980 3.555 4.645 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -11.281 3.843 4.328 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -11.709 5.959 5.028 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -12.364 6.196 3.420 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -13.915 6.923 5.114 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -14.566 5.608 4.260 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -13.931 5.378 5.818 1.00 0.00 H new ATOM 333 N ARG A 35 -12.827 1.826 -0.752 1.00 0.00 N ATOM 334 CA ARG A 35 -12.564 2.308 -2.107 1.00 0.00 C ATOM 335 C ARG A 35 -13.014 3.768 -2.265 1.00 0.00 C ATOM 336 O ARG A 35 -13.747 4.110 -3.196 1.00 0.00 O ATOM 337 CB ARG A 35 -13.275 1.404 -3.123 1.00 0.00 C ATOM 338 CG ARG A 35 -13.022 1.781 -4.576 1.00 0.00 C ATOM 339 CD ARG A 35 -14.322 1.869 -5.361 1.00 0.00 C ATOM 340 NE ARG A 35 -15.069 0.609 -5.338 1.00 0.00 N ATOM 341 CZ ARG A 35 -16.378 0.512 -5.587 1.00 0.00 C ATOM 342 NH1 ARG A 35 -17.087 1.593 -5.904 1.00 0.00 N ATOM 343 NH2 ARG A 35 -16.980 -0.672 -5.523 1.00 0.00 N ATOM 0 H ARG A 35 -13.718 1.341 -0.645 1.00 0.00 H new ATOM 0 HA ARG A 35 -11.491 2.272 -2.293 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -12.953 0.375 -2.965 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -14.348 1.435 -2.932 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -12.503 2.739 -4.620 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -12.366 1.042 -5.036 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -14.942 2.664 -4.946 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -14.103 2.141 -6.394 1.00 0.00 H new ATOM 0 HE ARG A 35 -14.559 -0.246 -5.118 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -16.631 2.504 -5.958 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -18.086 1.510 -6.093 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -16.442 -1.505 -5.284 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -17.979 -0.747 -5.713 1.00 0.00 H new ATOM 357 N HIS A 36 -12.562 4.624 -1.345 1.00 0.00 N ATOM 358 CA HIS A 36 -12.905 6.047 -1.370 1.00 0.00 C ATOM 359 C HIS A 36 -11.835 6.881 -0.652 1.00 0.00 C ATOM 360 O HIS A 36 -12.146 7.893 -0.017 1.00 0.00 O ATOM 361 CB HIS A 36 -14.273 6.276 -0.712 1.00 0.00 C ATOM 362 CG HIS A 36 -15.435 5.837 -1.552 1.00 0.00 C ATOM 363 ND1 HIS A 36 -15.621 6.243 -2.857 1.00 0.00 N ATOM 364 CD2 HIS A 36 -16.476 5.020 -1.262 1.00 0.00 C ATOM 365 CE1 HIS A 36 -16.725 5.695 -3.333 1.00 0.00 C ATOM 366 NE2 HIS A 36 -17.262 4.950 -2.386 1.00 0.00 N ATOM 0 H HIS A 36 -11.955 4.354 -0.571 1.00 0.00 H new ATOM 0 HA HIS A 36 -12.951 6.366 -2.411 1.00 0.00 H new ATOM 0 HB2 HIS A 36 -14.302 5.742 0.238 1.00 0.00 H new ATOM 0 HB3 HIS A 36 -14.382 7.336 -0.485 1.00 0.00 H new ATOM 0 HD2 HIS A 36 -16.654 4.518 -0.323 1.00 0.00 H new ATOM 0 HE1 HIS A 36 -17.121 5.833 -4.328 1.00 0.00 H new ATOM 0 HE2 HIS A 36 -18.122 4.409 -2.474 1.00 0.00 H new ATOM 375 N THR A 37 -10.575 6.451 -0.756 1.00 0.00 N ATOM 376 CA THR A 37 -9.462 7.151 -0.116 1.00 0.00 C ATOM 377 C THR A 37 -8.157 6.904 -0.875 1.00 0.00 C ATOM 378 O THR A 37 -8.001 5.872 -1.531 1.00 0.00 O ATOM 379 CB THR A 37 -9.303 6.700 1.345 1.00 0.00 C ATOM 380 OG1 THR A 37 -9.801 5.382 1.536 1.00 0.00 O ATOM 381 CG2 THR A 37 -10.011 7.608 2.331 1.00 0.00 C ATOM 0 H THR A 37 -10.301 5.619 -1.279 1.00 0.00 H new ATOM 0 HA THR A 37 -9.685 8.218 -0.135 1.00 0.00 H new ATOM 0 HB THR A 37 -8.231 6.740 1.538 1.00 0.00 H new ATOM 0 HG1 THR A 37 -9.685 5.121 2.474 1.00 0.00 H new ATOM 0 HG21 THR A 37 -9.860 7.234 3.344 1.00 0.00 H new ATOM 0 HG22 THR A 37 -9.606 8.617 2.252 1.00 0.00 H new ATOM 0 HG23 THR A 37 -11.078 7.627 2.107 1.00 0.00 H new ATOM 389 N PRO A 38 -7.199 7.848 -0.787 1.00 0.00 N ATOM 390 CA PRO A 38 -5.900 7.725 -1.465 1.00 0.00 C ATOM 391 C PRO A 38 -5.013 6.653 -0.834 1.00 0.00 C ATOM 392 O PRO A 38 -5.261 6.213 0.292 1.00 0.00 O ATOM 393 CB PRO A 38 -5.275 9.113 -1.285 1.00 0.00 C ATOM 394 CG PRO A 38 -5.900 9.651 -0.045 1.00 0.00 C ATOM 395 CD PRO A 38 -7.302 9.106 -0.019 1.00 0.00 C ATOM 0 HA PRO A 38 -6.010 7.423 -2.507 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -4.191 9.050 -1.187 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -5.480 9.754 -2.142 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -5.344 9.340 0.839 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -5.905 10.741 -0.051 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -7.644 8.927 1.000 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -8.010 9.798 -0.476 1.00 0.00 H new ATOM 403 N LEU A 39 -3.975 6.238 -1.564 1.00 0.00 N ATOM 404 CA LEU A 39 -3.045 5.217 -1.073 1.00 0.00 C ATOM 405 C LEU A 39 -2.363 5.654 0.226 1.00 0.00 C ATOM 406 O LEU A 39 -1.927 4.811 1.010 1.00 0.00 O ATOM 407 CB LEU A 39 -1.985 4.897 -2.131 1.00 0.00 C ATOM 408 CG LEU A 39 -2.341 3.747 -3.076 1.00 0.00 C ATOM 409 CD1 LEU A 39 -1.317 3.642 -4.197 1.00 0.00 C ATOM 410 CD2 LEU A 39 -2.435 2.435 -2.307 1.00 0.00 C ATOM 0 H LEU A 39 -3.757 6.592 -2.495 1.00 0.00 H new ATOM 0 HA LEU A 39 -3.629 4.320 -0.867 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -1.804 5.793 -2.725 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -1.050 4.656 -1.625 1.00 0.00 H new ATOM 0 HG LEU A 39 -3.314 3.953 -3.521 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -1.586 2.819 -4.859 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -1.301 4.573 -4.763 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -0.330 3.458 -3.772 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -2.689 1.628 -2.994 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -1.477 2.221 -1.834 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -3.207 2.516 -1.542 1.00 0.00 H new ATOM 422 N SER A 40 -2.275 6.969 0.448 1.00 0.00 N ATOM 423 CA SER A 40 -1.649 7.514 1.653 1.00 0.00 C ATOM 424 C SER A 40 -2.245 6.894 2.917 1.00 0.00 C ATOM 425 O SER A 40 -1.546 6.704 3.912 1.00 0.00 O ATOM 426 CB SER A 40 -1.816 9.035 1.698 1.00 0.00 C ATOM 427 OG SER A 40 -0.640 9.695 1.258 1.00 0.00 O ATOM 0 H SER A 40 -2.631 7.677 -0.194 1.00 0.00 H new ATOM 0 HA SER A 40 -0.588 7.267 1.616 1.00 0.00 H new ATOM 0 HB2 SER A 40 -2.657 9.329 1.071 1.00 0.00 H new ATOM 0 HB3 SER A 40 -2.052 9.347 2.715 1.00 0.00 H new ATOM 0 HG SER A 40 -0.338 9.297 0.415 1.00 0.00 H new ATOM 433 N LYS A 41 -3.541 6.580 2.868 1.00 0.00 N ATOM 434 CA LYS A 41 -4.233 5.981 4.004 1.00 0.00 C ATOM 435 C LYS A 41 -3.700 4.579 4.302 1.00 0.00 C ATOM 436 O LYS A 41 -3.237 4.310 5.411 1.00 0.00 O ATOM 437 CB LYS A 41 -5.740 5.925 3.736 1.00 0.00 C ATOM 438 CG LYS A 41 -6.584 6.351 4.925 1.00 0.00 C ATOM 439 CD LYS A 41 -7.777 5.432 5.119 1.00 0.00 C ATOM 440 CE LYS A 41 -7.413 4.218 5.959 1.00 0.00 C ATOM 441 NZ LYS A 41 -8.223 3.024 5.594 1.00 0.00 N ATOM 0 H LYS A 41 -4.131 6.732 2.050 1.00 0.00 H new ATOM 0 HA LYS A 41 -4.048 6.606 4.878 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -5.974 6.566 2.886 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -6.013 4.908 3.453 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -5.971 6.349 5.827 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -6.931 7.374 4.778 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -8.586 5.981 5.602 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -8.148 5.106 4.148 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -6.355 3.992 5.829 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -7.563 4.449 7.014 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -7.943 2.219 6.190 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -9.232 3.230 5.742 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -8.061 2.787 4.594 1.00 0.00 H new ATOM 455 N LEU A 42 -3.766 3.693 3.307 1.00 0.00 N ATOM 456 CA LEU A 42 -3.286 2.320 3.467 1.00 0.00 C ATOM 457 C LEU A 42 -1.781 2.290 3.728 1.00 0.00 C ATOM 458 O LEU A 42 -1.309 1.550 4.592 1.00 0.00 O ATOM 459 CB LEU A 42 -3.615 1.488 2.221 1.00 0.00 C ATOM 460 CG LEU A 42 -3.326 -0.013 2.343 1.00 0.00 C ATOM 461 CD1 LEU A 42 -4.330 -0.820 1.531 1.00 0.00 C ATOM 462 CD2 LEU A 42 -1.903 -0.322 1.895 1.00 0.00 C ATOM 0 H LEU A 42 -4.146 3.901 2.384 1.00 0.00 H new ATOM 0 HA LEU A 42 -3.794 1.888 4.329 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -4.671 1.620 1.984 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -3.047 1.884 1.379 1.00 0.00 H new ATOM 0 HG LEU A 42 -3.426 -0.297 3.391 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -4.108 -1.883 1.630 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -5.337 -0.624 1.899 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -4.264 -0.532 0.482 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -1.716 -1.392 1.989 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -1.775 -0.021 0.855 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -1.198 0.225 2.520 1.00 0.00 H new ATOM 474 N MET A 43 -1.035 3.098 2.973 1.00 0.00 N ATOM 475 CA MET A 43 0.419 3.166 3.113 1.00 0.00 C ATOM 476 C MET A 43 0.825 3.557 4.533 1.00 0.00 C ATOM 477 O MET A 43 1.662 2.895 5.146 1.00 0.00 O ATOM 478 CB MET A 43 1.011 4.160 2.106 1.00 0.00 C ATOM 479 CG MET A 43 2.155 3.586 1.286 1.00 0.00 C ATOM 480 SD MET A 43 3.737 3.674 2.146 1.00 0.00 S ATOM 481 CE MET A 43 3.896 1.992 2.739 1.00 0.00 C ATOM 0 H MET A 43 -1.416 3.716 2.256 1.00 0.00 H new ATOM 0 HA MET A 43 0.816 2.172 2.908 1.00 0.00 H new ATOM 0 HB2 MET A 43 0.223 4.494 1.431 1.00 0.00 H new ATOM 0 HB3 MET A 43 1.365 5.040 2.642 1.00 0.00 H new ATOM 0 HG2 MET A 43 1.936 2.547 1.041 1.00 0.00 H new ATOM 0 HG3 MET A 43 2.228 4.127 0.343 1.00 0.00 H new ATOM 0 HE1 MET A 43 4.539 1.976 3.619 1.00 0.00 H new ATOM 0 HE2 MET A 43 2.912 1.604 3.002 1.00 0.00 H new ATOM 0 HE3 MET A 43 4.334 1.371 1.958 1.00 0.00 H new ATOM 491 N LYS A 44 0.230 4.633 5.052 1.00 0.00 N ATOM 492 CA LYS A 44 0.538 5.103 6.402 1.00 0.00 C ATOM 493 C LYS A 44 0.184 4.045 7.445 1.00 0.00 C ATOM 494 O LYS A 44 1.022 3.672 8.266 1.00 0.00 O ATOM 495 CB LYS A 44 -0.210 6.403 6.707 1.00 0.00 C ATOM 496 CG LYS A 44 0.624 7.652 6.477 1.00 0.00 C ATOM 497 CD LYS A 44 -0.109 8.907 6.928 1.00 0.00 C ATOM 498 CE LYS A 44 0.816 9.845 7.690 1.00 0.00 C ATOM 499 NZ LYS A 44 0.308 10.141 9.059 1.00 0.00 N ATOM 0 H LYS A 44 -0.465 5.193 4.559 1.00 0.00 H new ATOM 0 HA LYS A 44 1.610 5.293 6.449 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -1.104 6.453 6.085 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -0.545 6.385 7.744 1.00 0.00 H new ATOM 0 HG2 LYS A 44 1.566 7.566 7.019 1.00 0.00 H new ATOM 0 HG3 LYS A 44 0.871 7.735 5.419 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -0.519 9.423 6.060 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -0.952 8.630 7.561 1.00 0.00 H new ATOM 0 HE2 LYS A 44 1.808 9.398 7.760 1.00 0.00 H new ATOM 0 HE3 LYS A 44 0.925 10.777 7.135 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 0.968 10.783 9.543 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -0.627 10.591 8.992 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 0.228 9.256 9.599 1.00 0.00 H new ATOM 513 N ALA A 45 -1.061 3.564 7.404 1.00 0.00 N ATOM 514 CA ALA A 45 -1.529 2.546 8.346 1.00 0.00 C ATOM 515 C ALA A 45 -0.669 1.280 8.286 1.00 0.00 C ATOM 516 O ALA A 45 -0.512 0.584 9.290 1.00 0.00 O ATOM 517 CB ALA A 45 -2.988 2.205 8.077 1.00 0.00 C ATOM 0 H ALA A 45 -1.763 3.864 6.728 1.00 0.00 H new ATOM 0 HA ALA A 45 -1.439 2.961 9.350 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -3.321 1.447 8.786 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -3.598 3.101 8.191 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -3.091 1.823 7.061 1.00 0.00 H new ATOM 523 N TYR A 46 -0.117 0.987 7.107 1.00 0.00 N ATOM 524 CA TYR A 46 0.724 -0.191 6.921 1.00 0.00 C ATOM 525 C TYR A 46 2.141 0.058 7.441 1.00 0.00 C ATOM 526 O TYR A 46 2.652 -0.711 8.258 1.00 0.00 O ATOM 527 CB TYR A 46 0.770 -0.583 5.440 1.00 0.00 C ATOM 528 CG TYR A 46 1.587 -1.827 5.165 1.00 0.00 C ATOM 529 CD1 TYR A 46 1.069 -3.092 5.414 1.00 0.00 C ATOM 530 CD2 TYR A 46 2.878 -1.734 4.658 1.00 0.00 C ATOM 531 CE1 TYR A 46 1.814 -4.230 5.165 1.00 0.00 C ATOM 532 CE2 TYR A 46 3.628 -2.866 4.405 1.00 0.00 C ATOM 533 CZ TYR A 46 3.093 -4.112 4.661 1.00 0.00 C ATOM 534 OH TYR A 46 3.838 -5.244 4.414 1.00 0.00 O ATOM 0 H TYR A 46 -0.239 1.552 6.267 1.00 0.00 H new ATOM 0 HA TYR A 46 0.288 -1.010 7.493 1.00 0.00 H new ATOM 0 HB2 TYR A 46 -0.248 -0.741 5.083 1.00 0.00 H new ATOM 0 HB3 TYR A 46 1.183 0.247 4.866 1.00 0.00 H new ATOM 0 HD1 TYR A 46 0.068 -3.188 5.808 1.00 0.00 H new ATOM 0 HD2 TYR A 46 3.302 -0.761 4.459 1.00 0.00 H new ATOM 0 HE1 TYR A 46 1.397 -5.206 5.364 1.00 0.00 H new ATOM 0 HE2 TYR A 46 4.629 -2.776 4.009 1.00 0.00 H new ATOM 0 HH TYR A 46 4.715 -4.988 4.060 1.00 0.00 H new ATOM 544 N SER A 47 2.767 1.136 6.963 1.00 0.00 N ATOM 545 CA SER A 47 4.127 1.491 7.380 1.00 0.00 C ATOM 546 C SER A 47 4.202 1.703 8.894 1.00 0.00 C ATOM 547 O SER A 47 5.204 1.358 9.527 1.00 0.00 O ATOM 548 CB SER A 47 4.597 2.753 6.644 1.00 0.00 C ATOM 549 OG SER A 47 5.816 3.243 7.178 1.00 0.00 O ATOM 0 H SER A 47 2.354 1.779 6.287 1.00 0.00 H new ATOM 0 HA SER A 47 4.787 0.663 7.121 1.00 0.00 H new ATOM 0 HB2 SER A 47 4.726 2.531 5.585 1.00 0.00 H new ATOM 0 HB3 SER A 47 3.831 3.525 6.717 1.00 0.00 H new ATOM 0 HG SER A 47 6.089 4.046 6.687 1.00 0.00 H new ATOM 555 N GLU A 48 3.140 2.273 9.466 1.00 0.00 N ATOM 556 CA GLU A 48 3.085 2.533 10.902 1.00 0.00 C ATOM 557 C GLU A 48 2.895 1.240 11.697 1.00 0.00 C ATOM 558 O GLU A 48 3.527 1.048 12.737 1.00 0.00 O ATOM 559 CB GLU A 48 1.956 3.516 11.224 1.00 0.00 C ATOM 560 CG GLU A 48 2.380 4.973 11.139 1.00 0.00 C ATOM 561 CD GLU A 48 1.896 5.794 12.319 1.00 0.00 C ATOM 562 OE1 GLU A 48 2.453 5.629 13.425 1.00 0.00 O ATOM 563 OE2 GLU A 48 0.961 6.601 12.136 1.00 0.00 O ATOM 0 H GLU A 48 2.307 2.563 8.955 1.00 0.00 H new ATOM 0 HA GLU A 48 4.038 2.974 11.195 1.00 0.00 H new ATOM 0 HB2 GLU A 48 1.129 3.346 10.535 1.00 0.00 H new ATOM 0 HB3 GLU A 48 1.582 3.312 12.227 1.00 0.00 H new ATOM 0 HG2 GLU A 48 3.467 5.028 11.085 1.00 0.00 H new ATOM 0 HG3 GLU A 48 1.993 5.407 10.217 1.00 0.00 H new ATOM 570 N ARG A 49 2.021 0.359 11.205 1.00 0.00 N ATOM 571 CA ARG A 49 1.747 -0.914 11.874 1.00 0.00 C ATOM 572 C ARG A 49 3.014 -1.763 12.005 1.00 0.00 C ATOM 573 O ARG A 49 3.258 -2.362 13.053 1.00 0.00 O ATOM 574 CB ARG A 49 0.674 -1.700 11.114 1.00 0.00 C ATOM 575 CG ARG A 49 -0.601 -1.922 11.914 1.00 0.00 C ATOM 576 CD ARG A 49 -1.831 -1.909 11.020 1.00 0.00 C ATOM 577 NE ARG A 49 -2.492 -3.215 10.970 1.00 0.00 N ATOM 578 CZ ARG A 49 -3.230 -3.721 11.964 1.00 0.00 C ATOM 579 NH1 ARG A 49 -3.388 -3.046 13.102 1.00 0.00 N ATOM 580 NH2 ARG A 49 -3.806 -4.911 11.822 1.00 0.00 N ATOM 0 H ARG A 49 1.491 0.504 10.346 1.00 0.00 H new ATOM 0 HA ARG A 49 1.384 -0.685 12.876 1.00 0.00 H new ATOM 0 HB2 ARG A 49 0.428 -1.168 10.195 1.00 0.00 H new ATOM 0 HB3 ARG A 49 1.083 -2.667 10.822 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -0.541 -2.876 12.438 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -0.694 -1.146 12.674 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -2.535 -1.161 11.384 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -1.542 -1.611 10.012 1.00 0.00 H new ATOM 0 HE ARG A 49 -2.383 -3.774 10.124 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -2.944 -2.135 13.221 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -3.953 -3.440 13.854 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -3.685 -5.436 10.956 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -4.369 -5.299 12.579 1.00 0.00 H new ATOM 594 N GLN A 50 3.814 -1.816 10.937 1.00 0.00 N ATOM 595 CA GLN A 50 5.048 -2.601 10.942 1.00 0.00 C ATOM 596 C GLN A 50 6.118 -1.948 11.821 1.00 0.00 C ATOM 597 O GLN A 50 6.375 -2.405 12.936 1.00 0.00 O ATOM 598 CB GLN A 50 5.578 -2.780 9.512 1.00 0.00 C ATOM 599 CG GLN A 50 5.102 -4.056 8.837 1.00 0.00 C ATOM 600 CD GLN A 50 5.641 -5.305 9.508 1.00 0.00 C ATOM 601 OE1 GLN A 50 6.825 -5.621 9.395 1.00 0.00 O ATOM 602 NE2 GLN A 50 4.774 -6.024 10.213 1.00 0.00 N ATOM 0 H GLN A 50 3.629 -1.326 10.062 1.00 0.00 H new ATOM 0 HA GLN A 50 4.816 -3.581 11.359 1.00 0.00 H new ATOM 0 HB2 GLN A 50 5.270 -1.925 8.910 1.00 0.00 H new ATOM 0 HB3 GLN A 50 6.668 -2.777 9.535 1.00 0.00 H new ATOM 0 HG2 GLN A 50 4.012 -4.084 8.847 1.00 0.00 H new ATOM 0 HG3 GLN A 50 5.411 -4.047 7.792 1.00 0.00 H new ATOM 0 HE21 GLN A 50 3.801 -5.726 10.281 1.00 0.00 H new ATOM 0 HE22 GLN A 50 5.082 -6.874 10.686 1.00 0.00 H new ATOM 611 N GLY A 51 6.739 -0.884 11.309 1.00 0.00 N ATOM 612 CA GLY A 51 7.777 -0.190 12.055 1.00 0.00 C ATOM 613 C GLY A 51 8.779 0.490 11.143 1.00 0.00 C ATOM 614 O GLY A 51 9.982 0.475 11.410 1.00 0.00 O ATOM 0 H GLY A 51 6.540 -0.491 10.389 1.00 0.00 H new ATOM 0 HA2 GLY A 51 7.318 0.554 12.707 1.00 0.00 H new ATOM 0 HA3 GLY A 51 8.297 -0.900 12.698 1.00 0.00 H new ATOM 618 N LEU A 52 8.276 1.084 10.060 1.00 0.00 N ATOM 619 CA LEU A 52 9.115 1.771 9.096 1.00 0.00 C ATOM 620 C LEU A 52 9.135 3.270 9.386 1.00 0.00 C ATOM 621 O LEU A 52 8.700 3.713 10.451 1.00 0.00 O ATOM 622 CB LEU A 52 8.598 1.506 7.675 1.00 0.00 C ATOM 623 CG LEU A 52 8.696 0.054 7.196 1.00 0.00 C ATOM 624 CD1 LEU A 52 10.123 -0.459 7.314 1.00 0.00 C ATOM 625 CD2 LEU A 52 7.738 -0.838 7.973 1.00 0.00 C ATOM 0 H LEU A 52 7.282 1.099 9.833 1.00 0.00 H new ATOM 0 HA LEU A 52 10.134 1.392 9.177 1.00 0.00 H new ATOM 0 HB2 LEU A 52 7.555 1.817 7.623 1.00 0.00 H new ATOM 0 HB3 LEU A 52 9.154 2.137 6.982 1.00 0.00 H new ATOM 0 HG LEU A 52 8.410 0.025 6.145 1.00 0.00 H new ATOM 0 HD11 LEU A 52 10.168 -1.492 6.968 1.00 0.00 H new ATOM 0 HD12 LEU A 52 10.783 0.157 6.703 1.00 0.00 H new ATOM 0 HD13 LEU A 52 10.442 -0.411 8.355 1.00 0.00 H new ATOM 0 HD21 LEU A 52 7.825 -1.864 7.616 1.00 0.00 H new ATOM 0 HD22 LEU A 52 7.986 -0.801 9.034 1.00 0.00 H new ATOM 0 HD23 LEU A 52 6.716 -0.489 7.827 1.00 0.00 H new ATOM 637 N SER A 53 9.637 4.044 8.430 1.00 0.00 N ATOM 638 CA SER A 53 9.713 5.496 8.575 1.00 0.00 C ATOM 639 C SER A 53 8.866 6.195 7.516 1.00 0.00 C ATOM 640 O SER A 53 8.550 5.615 6.476 1.00 0.00 O ATOM 641 CB SER A 53 11.167 5.970 8.475 1.00 0.00 C ATOM 642 OG SER A 53 11.397 7.091 9.312 1.00 0.00 O ATOM 0 H SER A 53 9.998 3.691 7.544 1.00 0.00 H new ATOM 0 HA SER A 53 9.322 5.755 9.559 1.00 0.00 H new ATOM 0 HB2 SER A 53 11.838 5.158 8.757 1.00 0.00 H new ATOM 0 HB3 SER A 53 11.398 6.230 7.442 1.00 0.00 H new ATOM 0 HG SER A 53 12.332 7.373 9.231 1.00 0.00 H new ATOM 648 N MET A 54 8.507 7.450 7.783 1.00 0.00 N ATOM 649 CA MET A 54 7.702 8.234 6.848 1.00 0.00 C ATOM 650 C MET A 54 8.584 9.101 5.943 1.00 0.00 C ATOM 651 O MET A 54 8.143 10.137 5.441 1.00 0.00 O ATOM 652 CB MET A 54 6.713 9.114 7.612 1.00 0.00 C ATOM 653 CG MET A 54 5.400 9.332 6.878 1.00 0.00 C ATOM 654 SD MET A 54 4.739 10.993 7.119 1.00 0.00 S ATOM 655 CE MET A 54 3.913 11.266 5.552 1.00 0.00 C ATOM 0 H MET A 54 8.761 7.945 8.638 1.00 0.00 H new ATOM 0 HA MET A 54 7.151 7.538 6.216 1.00 0.00 H new ATOM 0 HB2 MET A 54 6.507 8.658 8.580 1.00 0.00 H new ATOM 0 HB3 MET A 54 7.176 10.081 7.807 1.00 0.00 H new ATOM 0 HG2 MET A 54 5.550 9.155 5.813 1.00 0.00 H new ATOM 0 HG3 MET A 54 4.669 8.600 7.223 1.00 0.00 H new ATOM 0 HE1 MET A 54 3.454 12.255 5.550 1.00 0.00 H new ATOM 0 HE2 MET A 54 4.639 11.201 4.742 1.00 0.00 H new ATOM 0 HE3 MET A 54 3.142 10.508 5.410 1.00 0.00 H new ATOM 665 N ARG A 55 9.827 8.670 5.736 1.00 0.00 N ATOM 666 CA ARG A 55 10.763 9.402 4.891 1.00 0.00 C ATOM 667 C ARG A 55 11.595 8.452 4.022 1.00 0.00 C ATOM 668 O ARG A 55 12.600 8.863 3.436 1.00 0.00 O ATOM 669 CB ARG A 55 11.685 10.265 5.757 1.00 0.00 C ATOM 670 CG ARG A 55 12.254 11.472 5.026 1.00 0.00 C ATOM 671 CD ARG A 55 12.778 12.525 5.993 1.00 0.00 C ATOM 672 NE ARG A 55 11.708 13.391 6.490 1.00 0.00 N ATOM 673 CZ ARG A 55 11.049 13.193 7.638 1.00 0.00 C ATOM 674 NH1 ARG A 55 11.351 12.164 8.427 1.00 0.00 N ATOM 675 NH2 ARG A 55 10.083 14.033 7.996 1.00 0.00 N ATOM 0 H ARG A 55 10.208 7.816 6.143 1.00 0.00 H new ATOM 0 HA ARG A 55 10.185 10.044 4.226 1.00 0.00 H new ATOM 0 HB2 ARG A 55 11.132 10.608 6.632 1.00 0.00 H new ATOM 0 HB3 ARG A 55 12.508 9.650 6.121 1.00 0.00 H new ATOM 0 HG2 ARG A 55 13.061 11.151 4.367 1.00 0.00 H new ATOM 0 HG3 ARG A 55 11.482 11.911 4.394 1.00 0.00 H new ATOM 0 HD2 ARG A 55 13.268 12.034 6.834 1.00 0.00 H new ATOM 0 HD3 ARG A 55 13.534 13.132 5.494 1.00 0.00 H new ATOM 0 HE ARG A 55 11.447 14.199 5.924 1.00 0.00 H new ATOM 0 HH11 ARG A 55 12.092 11.516 8.159 1.00 0.00 H new ATOM 0 HH12 ARG A 55 10.842 12.024 9.299 1.00 0.00 H new ATOM 0 HH21 ARG A 55 9.847 14.824 7.397 1.00 0.00 H new ATOM 0 HH22 ARG A 55 9.578 13.887 8.870 1.00 0.00 H new ATOM 689 N GLN A 56 11.165 7.190 3.922 1.00 0.00 N ATOM 690 CA GLN A 56 11.864 6.206 3.110 1.00 0.00 C ATOM 691 C GLN A 56 10.939 5.036 2.794 1.00 0.00 C ATOM 692 O GLN A 56 11.035 3.964 3.395 1.00 0.00 O ATOM 693 CB GLN A 56 13.124 5.712 3.833 1.00 0.00 C ATOM 694 CG GLN A 56 12.849 5.043 5.174 1.00 0.00 C ATOM 695 CD GLN A 56 13.941 5.312 6.189 1.00 0.00 C ATOM 696 OE1 GLN A 56 14.845 4.498 6.375 1.00 0.00 O ATOM 697 NE2 GLN A 56 13.865 6.461 6.849 1.00 0.00 N ATOM 0 H GLN A 56 10.336 6.832 4.396 1.00 0.00 H new ATOM 0 HA GLN A 56 12.167 6.676 2.174 1.00 0.00 H new ATOM 0 HB2 GLN A 56 13.647 5.007 3.188 1.00 0.00 H new ATOM 0 HB3 GLN A 56 13.794 6.557 3.991 1.00 0.00 H new ATOM 0 HG2 GLN A 56 11.897 5.400 5.566 1.00 0.00 H new ATOM 0 HG3 GLN A 56 12.751 3.967 5.027 1.00 0.00 H new ATOM 0 HE21 GLN A 56 13.098 7.106 6.663 1.00 0.00 H new ATOM 0 HE22 GLN A 56 14.574 6.699 7.543 1.00 0.00 H new ATOM 706 N ILE A 57 10.047 5.256 1.839 1.00 0.00 N ATOM 707 CA ILE A 57 9.092 4.234 1.423 1.00 0.00 C ATOM 708 C ILE A 57 8.811 4.332 -0.076 1.00 0.00 C ATOM 709 O ILE A 57 8.999 5.387 -0.685 1.00 0.00 O ATOM 710 CB ILE A 57 7.754 4.350 2.194 1.00 0.00 C ATOM 711 CG1 ILE A 57 7.996 4.568 3.696 1.00 0.00 C ATOM 712 CG2 ILE A 57 6.897 3.113 1.970 1.00 0.00 C ATOM 713 CD1 ILE A 57 8.530 3.347 4.421 1.00 0.00 C ATOM 0 H ILE A 57 9.963 6.138 1.334 1.00 0.00 H new ATOM 0 HA ILE A 57 9.544 3.269 1.651 1.00 0.00 H new ATOM 0 HB ILE A 57 7.221 5.218 1.807 1.00 0.00 H new ATOM 0 HG12 ILE A 57 8.700 5.390 3.824 1.00 0.00 H new ATOM 0 HG13 ILE A 57 7.060 4.874 4.163 1.00 0.00 H new ATOM 0 HG21 ILE A 57 5.961 3.214 2.520 1.00 0.00 H new ATOM 0 HG22 ILE A 57 6.683 3.006 0.907 1.00 0.00 H new ATOM 0 HG23 ILE A 57 7.432 2.231 2.323 1.00 0.00 H new ATOM 0 HD11 ILE A 57 8.674 3.584 5.475 1.00 0.00 H new ATOM 0 HD12 ILE A 57 7.818 2.527 4.327 1.00 0.00 H new ATOM 0 HD13 ILE A 57 9.483 3.051 3.982 1.00 0.00 H new ATOM 725 N ARG A 58 8.358 3.225 -0.662 1.00 0.00 N ATOM 726 CA ARG A 58 8.045 3.179 -2.087 1.00 0.00 C ATOM 727 C ARG A 58 7.062 2.053 -2.390 1.00 0.00 C ATOM 728 O ARG A 58 7.270 0.913 -1.977 1.00 0.00 O ATOM 729 CB ARG A 58 9.325 2.985 -2.905 1.00 0.00 C ATOM 730 CG ARG A 58 9.186 3.383 -4.366 1.00 0.00 C ATOM 731 CD ARG A 58 10.511 3.259 -5.102 1.00 0.00 C ATOM 732 NE ARG A 58 10.434 3.766 -6.475 1.00 0.00 N ATOM 733 CZ ARG A 58 11.502 4.027 -7.236 1.00 0.00 C ATOM 734 NH1 ARG A 58 12.731 3.822 -6.768 1.00 0.00 N ATOM 735 NH2 ARG A 58 11.341 4.492 -8.471 1.00 0.00 N ATOM 0 H ARG A 58 8.200 2.346 -0.169 1.00 0.00 H new ATOM 0 HA ARG A 58 7.584 4.127 -2.364 1.00 0.00 H new ATOM 0 HB2 ARG A 58 10.126 3.570 -2.453 1.00 0.00 H new ATOM 0 HB3 ARG A 58 9.625 1.939 -2.850 1.00 0.00 H new ATOM 0 HG2 ARG A 58 8.440 2.751 -4.848 1.00 0.00 H new ATOM 0 HG3 ARG A 58 8.825 4.409 -4.433 1.00 0.00 H new ATOM 0 HD2 ARG A 58 11.279 3.807 -4.557 1.00 0.00 H new ATOM 0 HD3 ARG A 58 10.818 2.213 -5.120 1.00 0.00 H new ATOM 0 HE ARG A 58 9.510 3.930 -6.874 1.00 0.00 H new ATOM 0 HH11 ARG A 58 12.863 3.463 -5.822 1.00 0.00 H new ATOM 0 HH12 ARG A 58 13.540 4.024 -7.355 1.00 0.00 H new ATOM 0 HH21 ARG A 58 10.403 4.650 -8.838 1.00 0.00 H new ATOM 0 HH22 ARG A 58 12.156 4.691 -9.051 1.00 0.00 H new ATOM 749 N PHE A 59 5.996 2.375 -3.119 1.00 0.00 N ATOM 750 CA PHE A 59 4.990 1.381 -3.484 1.00 0.00 C ATOM 751 C PHE A 59 5.156 0.960 -4.942 1.00 0.00 C ATOM 752 O PHE A 59 5.589 1.753 -5.781 1.00 0.00 O ATOM 753 CB PHE A 59 3.577 1.928 -3.247 1.00 0.00 C ATOM 754 CG PHE A 59 2.817 1.200 -2.167 1.00 0.00 C ATOM 755 CD1 PHE A 59 3.409 0.931 -0.940 1.00 0.00 C ATOM 756 CD2 PHE A 59 1.511 0.784 -2.379 1.00 0.00 C ATOM 757 CE1 PHE A 59 2.713 0.262 0.050 1.00 0.00 C ATOM 758 CE2 PHE A 59 0.811 0.115 -1.391 1.00 0.00 C ATOM 759 CZ PHE A 59 1.413 -0.146 -0.176 1.00 0.00 C ATOM 0 H PHE A 59 5.807 3.315 -3.468 1.00 0.00 H new ATOM 0 HA PHE A 59 5.132 0.505 -2.851 1.00 0.00 H new ATOM 0 HB2 PHE A 59 3.645 2.983 -2.982 1.00 0.00 H new ATOM 0 HB3 PHE A 59 3.013 1.869 -4.178 1.00 0.00 H new ATOM 0 HD1 PHE A 59 4.425 1.248 -0.757 1.00 0.00 H new ATOM 0 HD2 PHE A 59 1.035 0.985 -3.327 1.00 0.00 H new ATOM 0 HE1 PHE A 59 3.186 0.059 1.000 1.00 0.00 H new ATOM 0 HE2 PHE A 59 -0.206 -0.203 -1.570 1.00 0.00 H new ATOM 0 HZ PHE A 59 0.868 -0.668 0.596 1.00 0.00 H new ATOM 769 N ARG A 60 4.817 -0.293 -5.236 1.00 0.00 N ATOM 770 CA ARG A 60 4.935 -0.820 -6.592 1.00 0.00 C ATOM 771 C ARG A 60 3.818 -1.812 -6.897 1.00 0.00 C ATOM 772 O ARG A 60 3.608 -2.771 -6.152 1.00 0.00 O ATOM 773 CB ARG A 60 6.294 -1.496 -6.783 1.00 0.00 C ATOM 774 CG ARG A 60 7.380 -0.555 -7.281 1.00 0.00 C ATOM 775 CD ARG A 60 8.481 -1.313 -8.005 1.00 0.00 C ATOM 776 NE ARG A 60 9.814 -0.834 -7.637 1.00 0.00 N ATOM 777 CZ ARG A 60 10.937 -1.535 -7.822 1.00 0.00 C ATOM 778 NH1 ARG A 60 10.895 -2.746 -8.371 1.00 0.00 N ATOM 779 NH2 ARG A 60 12.107 -1.021 -7.455 1.00 0.00 N ATOM 0 H ARG A 60 4.459 -0.961 -4.554 1.00 0.00 H new ATOM 0 HA ARG A 60 4.849 0.018 -7.284 1.00 0.00 H new ATOM 0 HB2 ARG A 60 6.610 -1.932 -5.835 1.00 0.00 H new ATOM 0 HB3 ARG A 60 6.185 -2.318 -7.491 1.00 0.00 H new ATOM 0 HG2 ARG A 60 6.943 0.184 -7.952 1.00 0.00 H new ATOM 0 HG3 ARG A 60 7.805 -0.009 -6.439 1.00 0.00 H new ATOM 0 HD2 ARG A 60 8.402 -2.375 -7.774 1.00 0.00 H new ATOM 0 HD3 ARG A 60 8.344 -1.210 -9.081 1.00 0.00 H new ATOM 0 HE ARG A 60 9.891 0.091 -7.214 1.00 0.00 H new ATOM 0 HH11 ARG A 60 10.001 -3.147 -8.655 1.00 0.00 H new ATOM 0 HH12 ARG A 60 11.757 -3.274 -8.508 1.00 0.00 H new ATOM 0 HH21 ARG A 60 12.147 -0.093 -7.033 1.00 0.00 H new ATOM 0 HH22 ARG A 60 12.965 -1.554 -7.595 1.00 0.00 H new ATOM 793 N PHE A 61 3.111 -1.581 -8.001 1.00 0.00 N ATOM 794 CA PHE A 61 2.023 -2.462 -8.412 1.00 0.00 C ATOM 795 C PHE A 61 2.498 -3.412 -9.508 1.00 0.00 C ATOM 796 O PHE A 61 2.562 -3.037 -10.679 1.00 0.00 O ATOM 797 CB PHE A 61 0.824 -1.640 -8.899 1.00 0.00 C ATOM 798 CG PHE A 61 -0.355 -2.476 -9.317 1.00 0.00 C ATOM 799 CD1 PHE A 61 -0.912 -3.398 -8.445 1.00 0.00 C ATOM 800 CD2 PHE A 61 -0.905 -2.340 -10.582 1.00 0.00 C ATOM 801 CE1 PHE A 61 -1.993 -4.166 -8.826 1.00 0.00 C ATOM 802 CE2 PHE A 61 -1.987 -3.106 -10.968 1.00 0.00 C ATOM 803 CZ PHE A 61 -2.532 -4.021 -10.089 1.00 0.00 C ATOM 0 H PHE A 61 3.273 -0.791 -8.626 1.00 0.00 H new ATOM 0 HA PHE A 61 1.709 -3.053 -7.551 1.00 0.00 H new ATOM 0 HB2 PHE A 61 0.513 -0.962 -8.104 1.00 0.00 H new ATOM 0 HB3 PHE A 61 1.137 -1.022 -9.741 1.00 0.00 H new ATOM 0 HD1 PHE A 61 -0.495 -3.517 -7.456 1.00 0.00 H new ATOM 0 HD2 PHE A 61 -0.482 -1.627 -11.274 1.00 0.00 H new ATOM 0 HE1 PHE A 61 -2.418 -4.881 -8.136 1.00 0.00 H new ATOM 0 HE2 PHE A 61 -2.407 -2.990 -11.956 1.00 0.00 H new ATOM 0 HZ PHE A 61 -3.378 -4.622 -10.389 1.00 0.00 H new ATOM 813 N ASP A 62 2.841 -4.639 -9.113 1.00 0.00 N ATOM 814 CA ASP A 62 3.326 -5.651 -10.055 1.00 0.00 C ATOM 815 C ASP A 62 4.555 -5.148 -10.820 1.00 0.00 C ATOM 816 O ASP A 62 4.718 -5.421 -12.012 1.00 0.00 O ATOM 817 CB ASP A 62 2.209 -6.045 -11.030 1.00 0.00 C ATOM 818 CG ASP A 62 1.486 -7.306 -10.601 1.00 0.00 C ATOM 819 OD1 ASP A 62 0.779 -7.266 -9.572 1.00 0.00 O ATOM 820 OD2 ASP A 62 1.628 -8.337 -11.294 1.00 0.00 O ATOM 0 H ASP A 62 2.792 -4.957 -8.145 1.00 0.00 H new ATOM 0 HA ASP A 62 3.623 -6.532 -9.486 1.00 0.00 H new ATOM 0 HB2 ASP A 62 1.493 -5.227 -11.107 1.00 0.00 H new ATOM 0 HB3 ASP A 62 2.633 -6.192 -12.023 1.00 0.00 H new ATOM 825 N GLY A 63 5.419 -4.408 -10.120 1.00 0.00 N ATOM 826 CA GLY A 63 6.621 -3.872 -10.737 1.00 0.00 C ATOM 827 C GLY A 63 6.404 -2.510 -11.382 1.00 0.00 C ATOM 828 O GLY A 63 7.135 -2.136 -12.301 1.00 0.00 O ATOM 0 H GLY A 63 5.305 -4.171 -9.134 1.00 0.00 H new ATOM 0 HA2 GLY A 63 7.404 -3.790 -9.983 1.00 0.00 H new ATOM 0 HA3 GLY A 63 6.978 -4.572 -11.492 1.00 0.00 H new ATOM 832 N GLN A 64 5.404 -1.765 -10.903 1.00 0.00 N ATOM 833 CA GLN A 64 5.105 -0.442 -11.441 1.00 0.00 C ATOM 834 C GLN A 64 5.300 0.631 -10.372 1.00 0.00 C ATOM 835 O GLN A 64 4.514 0.719 -9.427 1.00 0.00 O ATOM 836 CB GLN A 64 3.670 -0.395 -11.974 1.00 0.00 C ATOM 837 CG GLN A 64 3.459 -1.221 -13.235 1.00 0.00 C ATOM 838 CD GLN A 64 2.088 -1.872 -13.289 1.00 0.00 C ATOM 839 OE1 GLN A 64 1.071 -1.228 -13.030 1.00 0.00 O ATOM 840 NE2 GLN A 64 2.053 -3.158 -13.626 1.00 0.00 N ATOM 0 H GLN A 64 4.790 -2.059 -10.144 1.00 0.00 H new ATOM 0 HA GLN A 64 5.794 -0.244 -12.262 1.00 0.00 H new ATOM 0 HB2 GLN A 64 2.992 -0.752 -11.199 1.00 0.00 H new ATOM 0 HB3 GLN A 64 3.402 0.641 -12.180 1.00 0.00 H new ATOM 0 HG2 GLN A 64 3.587 -0.582 -14.108 1.00 0.00 H new ATOM 0 HG3 GLN A 64 4.226 -1.994 -13.290 1.00 0.00 H new ATOM 0 HE21 GLN A 64 2.919 -3.655 -13.833 1.00 0.00 H new ATOM 0 HE22 GLN A 64 1.160 -3.648 -13.678 1.00 0.00 H new ATOM 849 N PRO A 65 6.361 1.458 -10.505 1.00 0.00 N ATOM 850 CA PRO A 65 6.667 2.531 -9.546 1.00 0.00 C ATOM 851 C PRO A 65 5.472 3.445 -9.284 1.00 0.00 C ATOM 852 O PRO A 65 4.999 4.137 -10.188 1.00 0.00 O ATOM 853 CB PRO A 65 7.794 3.311 -10.230 1.00 0.00 C ATOM 854 CG PRO A 65 8.446 2.322 -11.130 1.00 0.00 C ATOM 855 CD PRO A 65 7.350 1.406 -11.601 1.00 0.00 C ATOM 0 HA PRO A 65 6.936 2.132 -8.568 1.00 0.00 H new ATOM 0 HB2 PRO A 65 7.404 4.160 -10.791 1.00 0.00 H new ATOM 0 HB3 PRO A 65 8.500 3.708 -9.501 1.00 0.00 H new ATOM 0 HG2 PRO A 65 8.928 2.819 -11.972 1.00 0.00 H new ATOM 0 HG3 PRO A 65 9.220 1.765 -10.602 1.00 0.00 H new ATOM 0 HD2 PRO A 65 6.922 1.745 -12.544 1.00 0.00 H new ATOM 0 HD3 PRO A 65 7.716 0.392 -11.763 1.00 0.00 H new ATOM 863 N ILE A 66 4.991 3.440 -8.040 1.00 0.00 N ATOM 864 CA ILE A 66 3.850 4.267 -7.651 1.00 0.00 C ATOM 865 C ILE A 66 4.062 4.891 -6.270 1.00 0.00 C ATOM 866 O ILE A 66 4.704 4.299 -5.399 1.00 0.00 O ATOM 867 CB ILE A 66 2.531 3.458 -7.642 1.00 0.00 C ATOM 868 CG1 ILE A 66 2.709 2.143 -6.876 1.00 0.00 C ATOM 869 CG2 ILE A 66 2.058 3.188 -9.065 1.00 0.00 C ATOM 870 CD1 ILE A 66 1.407 1.518 -6.426 1.00 0.00 C ATOM 0 H ILE A 66 5.375 2.872 -7.285 1.00 0.00 H new ATOM 0 HA ILE A 66 3.773 5.058 -8.397 1.00 0.00 H new ATOM 0 HB ILE A 66 1.770 4.050 -7.134 1.00 0.00 H new ATOM 0 HG12 ILE A 66 3.242 1.434 -7.509 1.00 0.00 H new ATOM 0 HG13 ILE A 66 3.335 2.324 -6.003 1.00 0.00 H new ATOM 0 HG21 ILE A 66 1.129 2.618 -9.038 1.00 0.00 H new ATOM 0 HG22 ILE A 66 1.888 4.135 -9.578 1.00 0.00 H new ATOM 0 HG23 ILE A 66 2.818 2.618 -9.599 1.00 0.00 H new ATOM 0 HD11 ILE A 66 1.614 0.591 -5.891 1.00 0.00 H new ATOM 0 HD12 ILE A 66 0.881 2.208 -5.766 1.00 0.00 H new ATOM 0 HD13 ILE A 66 0.786 1.304 -7.296 1.00 0.00 H new ATOM 882 N ASN A 67 3.512 6.088 -6.080 1.00 0.00 N ATOM 883 CA ASN A 67 3.629 6.798 -4.807 1.00 0.00 C ATOM 884 C ASN A 67 2.411 6.531 -3.925 1.00 0.00 C ATOM 885 O ASN A 67 1.412 5.966 -4.381 1.00 0.00 O ATOM 886 CB ASN A 67 3.771 8.305 -5.046 1.00 0.00 C ATOM 887 CG ASN A 67 5.186 8.709 -5.422 1.00 0.00 C ATOM 888 OD1 ASN A 67 5.746 8.214 -6.401 1.00 0.00 O ATOM 889 ND2 ASN A 67 5.774 9.614 -4.646 1.00 0.00 N ATOM 0 H ASN A 67 2.980 6.588 -6.792 1.00 0.00 H new ATOM 0 HA ASN A 67 4.520 6.431 -4.297 1.00 0.00 H new ATOM 0 HB2 ASN A 67 3.088 8.609 -5.839 1.00 0.00 H new ATOM 0 HB3 ASN A 67 3.472 8.841 -4.145 1.00 0.00 H new ATOM 0 HD21 ASN A 67 6.724 9.923 -4.852 1.00 0.00 H new ATOM 0 HD22 ASN A 67 5.275 10.000 -3.844 1.00 0.00 H new ATOM 896 N GLU A 68 2.485 6.960 -2.663 1.00 0.00 N ATOM 897 CA GLU A 68 1.374 6.776 -1.730 1.00 0.00 C ATOM 898 C GLU A 68 0.319 7.877 -1.887 1.00 0.00 C ATOM 899 O GLU A 68 -0.441 8.147 -0.961 1.00 0.00 O ATOM 900 CB GLU A 68 1.883 6.735 -0.283 1.00 0.00 C ATOM 901 CG GLU A 68 2.529 8.034 0.189 1.00 0.00 C ATOM 902 CD GLU A 68 4.049 7.986 0.178 1.00 0.00 C ATOM 903 OE1 GLU A 68 4.622 6.956 0.598 1.00 0.00 O ATOM 904 OE2 GLU A 68 4.667 8.983 -0.250 1.00 0.00 O ATOM 0 H GLU A 68 3.297 7.434 -2.267 1.00 0.00 H new ATOM 0 HA GLU A 68 0.903 5.822 -1.967 1.00 0.00 H new ATOM 0 HB2 GLU A 68 1.049 6.496 0.377 1.00 0.00 H new ATOM 0 HB3 GLU A 68 2.607 5.926 -0.187 1.00 0.00 H new ATOM 0 HG2 GLU A 68 2.193 8.852 -0.449 1.00 0.00 H new ATOM 0 HG3 GLU A 68 2.186 8.256 1.200 1.00 0.00 H new ATOM 911 N THR A 69 0.264 8.502 -3.063 1.00 0.00 N ATOM 912 CA THR A 69 -0.709 9.558 -3.329 1.00 0.00 C ATOM 913 C THR A 69 -1.676 9.149 -4.444 1.00 0.00 C ATOM 914 O THR A 69 -2.426 9.985 -4.954 1.00 0.00 O ATOM 915 CB THR A 69 0.006 10.859 -3.707 1.00 0.00 C ATOM 916 OG1 THR A 69 1.133 10.599 -4.530 1.00 0.00 O ATOM 917 CG2 THR A 69 0.486 11.650 -2.509 1.00 0.00 C ATOM 0 H THR A 69 0.883 8.294 -3.847 1.00 0.00 H new ATOM 0 HA THR A 69 -1.285 9.720 -2.418 1.00 0.00 H new ATOM 0 HB THR A 69 -0.740 11.450 -4.238 1.00 0.00 H new ATOM 0 HG1 THR A 69 1.572 11.444 -4.760 1.00 0.00 H new ATOM 0 HG21 THR A 69 0.983 12.559 -2.848 1.00 0.00 H new ATOM 0 HG22 THR A 69 -0.366 11.915 -1.883 1.00 0.00 H new ATOM 0 HG23 THR A 69 1.187 11.047 -1.932 1.00 0.00 H new ATOM 925 N ASP A 70 -1.660 7.862 -4.822 1.00 0.00 N ATOM 926 CA ASP A 70 -2.542 7.369 -5.877 1.00 0.00 C ATOM 927 C ASP A 70 -4.010 7.447 -5.452 1.00 0.00 C ATOM 928 O ASP A 70 -4.319 7.680 -4.280 1.00 0.00 O ATOM 929 CB ASP A 70 -2.183 5.930 -6.252 1.00 0.00 C ATOM 930 CG ASP A 70 -2.503 5.616 -7.701 1.00 0.00 C ATOM 931 OD1 ASP A 70 -1.658 5.908 -8.572 1.00 0.00 O ATOM 932 OD2 ASP A 70 -3.604 5.085 -7.965 1.00 0.00 O ATOM 0 H ASP A 70 -1.050 7.154 -4.414 1.00 0.00 H new ATOM 0 HA ASP A 70 -2.402 8.007 -6.749 1.00 0.00 H new ATOM 0 HB2 ASP A 70 -1.121 5.764 -6.073 1.00 0.00 H new ATOM 0 HB3 ASP A 70 -2.727 5.242 -5.605 1.00 0.00 H new ATOM 937 N THR A 71 -4.909 7.246 -6.417 1.00 0.00 N ATOM 938 CA THR A 71 -6.351 7.291 -6.165 1.00 0.00 C ATOM 939 C THR A 71 -7.145 6.749 -7.363 1.00 0.00 C ATOM 940 O THR A 71 -7.949 5.832 -7.205 1.00 0.00 O ATOM 941 CB THR A 71 -6.814 8.721 -5.830 1.00 0.00 C ATOM 942 OG1 THR A 71 -5.780 9.672 -6.056 1.00 0.00 O ATOM 943 CG2 THR A 71 -7.277 8.876 -4.396 1.00 0.00 C ATOM 0 H THR A 71 -4.662 7.049 -7.387 1.00 0.00 H new ATOM 0 HA THR A 71 -6.547 6.652 -5.304 1.00 0.00 H new ATOM 0 HB THR A 71 -7.657 8.905 -6.496 1.00 0.00 H new ATOM 0 HG1 THR A 71 -6.107 10.569 -5.835 1.00 0.00 H new ATOM 0 HG21 THR A 71 -7.590 9.906 -4.224 1.00 0.00 H new ATOM 0 HG22 THR A 71 -8.116 8.206 -4.210 1.00 0.00 H new ATOM 0 HG23 THR A 71 -6.458 8.628 -3.720 1.00 0.00 H new ATOM 951 N PRO A 72 -6.936 7.306 -8.583 1.00 0.00 N ATOM 952 CA PRO A 72 -7.647 6.856 -9.791 1.00 0.00 C ATOM 953 C PRO A 72 -7.596 5.337 -9.978 1.00 0.00 C ATOM 954 O PRO A 72 -8.624 4.703 -10.219 1.00 0.00 O ATOM 955 CB PRO A 72 -6.901 7.557 -10.926 1.00 0.00 C ATOM 956 CG PRO A 72 -6.343 8.787 -10.303 1.00 0.00 C ATOM 957 CD PRO A 72 -6.004 8.415 -8.885 1.00 0.00 C ATOM 0 HA PRO A 72 -8.709 7.097 -9.744 1.00 0.00 H new ATOM 0 HB2 PRO A 72 -6.111 6.925 -11.332 1.00 0.00 H new ATOM 0 HB3 PRO A 72 -7.571 7.799 -11.751 1.00 0.00 H new ATOM 0 HG2 PRO A 72 -5.458 9.129 -10.839 1.00 0.00 H new ATOM 0 HG3 PRO A 72 -7.067 9.601 -10.331 1.00 0.00 H new ATOM 0 HD2 PRO A 72 -4.964 8.102 -8.790 1.00 0.00 H new ATOM 0 HD3 PRO A 72 -6.147 9.255 -8.205 1.00 0.00 H new ATOM 965 N ALA A 73 -6.396 4.762 -9.852 1.00 0.00 N ATOM 966 CA ALA A 73 -6.218 3.317 -9.994 1.00 0.00 C ATOM 967 C ALA A 73 -6.951 2.573 -8.881 1.00 0.00 C ATOM 968 O ALA A 73 -7.537 1.514 -9.111 1.00 0.00 O ATOM 969 CB ALA A 73 -4.739 2.954 -9.986 1.00 0.00 C ATOM 0 H ALA A 73 -5.537 5.275 -9.653 1.00 0.00 H new ATOM 0 HA ALA A 73 -6.643 3.015 -10.951 1.00 0.00 H new ATOM 0 HB1 ALA A 73 -4.629 1.875 -10.093 1.00 0.00 H new ATOM 0 HB2 ALA A 73 -4.237 3.454 -10.815 1.00 0.00 H new ATOM 0 HB3 ALA A 73 -4.291 3.273 -9.045 1.00 0.00 H new ATOM 975 N GLN A 74 -6.921 3.149 -7.676 1.00 0.00 N ATOM 976 CA GLN A 74 -7.590 2.563 -6.519 1.00 0.00 C ATOM 977 C GLN A 74 -9.090 2.390 -6.784 1.00 0.00 C ATOM 978 O GLN A 74 -9.704 1.436 -6.304 1.00 0.00 O ATOM 979 CB GLN A 74 -7.363 3.442 -5.283 1.00 0.00 C ATOM 980 CG GLN A 74 -8.015 2.909 -4.019 1.00 0.00 C ATOM 981 CD GLN A 74 -7.318 1.673 -3.482 1.00 0.00 C ATOM 982 OE1 GLN A 74 -7.694 0.547 -3.803 1.00 0.00 O ATOM 983 NE2 GLN A 74 -6.293 1.878 -2.661 1.00 0.00 N ATOM 0 H GLN A 74 -6.437 4.025 -7.479 1.00 0.00 H new ATOM 0 HA GLN A 74 -7.164 1.576 -6.336 1.00 0.00 H new ATOM 0 HB2 GLN A 74 -6.291 3.542 -5.113 1.00 0.00 H new ATOM 0 HB3 GLN A 74 -7.748 4.442 -5.485 1.00 0.00 H new ATOM 0 HG2 GLN A 74 -8.008 3.687 -3.255 1.00 0.00 H new ATOM 0 HG3 GLN A 74 -9.059 2.673 -4.224 1.00 0.00 H new ATOM 0 HE21 GLN A 74 -6.014 2.829 -2.421 1.00 0.00 H new ATOM 0 HE22 GLN A 74 -5.785 1.084 -2.271 1.00 0.00 H new ATOM 992 N LEU A 75 -9.671 3.310 -7.560 1.00 0.00 N ATOM 993 CA LEU A 75 -11.090 3.245 -7.899 1.00 0.00 C ATOM 994 C LEU A 75 -11.336 2.216 -9.002 1.00 0.00 C ATOM 995 O LEU A 75 -12.384 1.572 -9.033 1.00 0.00 O ATOM 996 CB LEU A 75 -11.599 4.617 -8.346 1.00 0.00 C ATOM 997 CG LEU A 75 -13.050 4.927 -7.962 1.00 0.00 C ATOM 998 CD1 LEU A 75 -13.245 6.424 -7.777 1.00 0.00 C ATOM 999 CD2 LEU A 75 -14.012 4.385 -9.012 1.00 0.00 C ATOM 0 H LEU A 75 -9.178 4.107 -7.963 1.00 0.00 H new ATOM 0 HA LEU A 75 -11.636 2.939 -7.006 1.00 0.00 H new ATOM 0 HB2 LEU A 75 -10.954 5.384 -7.918 1.00 0.00 H new ATOM 0 HB3 LEU A 75 -11.503 4.688 -9.429 1.00 0.00 H new ATOM 0 HG LEU A 75 -13.267 4.433 -7.015 1.00 0.00 H new ATOM 0 HD11 LEU A 75 -14.281 6.625 -7.505 1.00 0.00 H new ATOM 0 HD12 LEU A 75 -12.586 6.782 -6.986 1.00 0.00 H new ATOM 0 HD13 LEU A 75 -13.008 6.940 -8.708 1.00 0.00 H new ATOM 0 HD21 LEU A 75 -15.037 4.616 -8.720 1.00 0.00 H new ATOM 0 HD22 LEU A 75 -13.796 4.846 -9.976 1.00 0.00 H new ATOM 0 HD23 LEU A 75 -13.892 3.305 -9.092 1.00 0.00 H new ATOM 1011 N GLU A 76 -10.357 2.064 -9.901 1.00 0.00 N ATOM 1012 CA GLU A 76 -10.463 1.106 -10.999 1.00 0.00 C ATOM 1013 C GLU A 76 -10.666 -0.314 -10.462 1.00 0.00 C ATOM 1014 O GLU A 76 -11.450 -1.087 -11.012 1.00 0.00 O ATOM 1015 CB GLU A 76 -9.209 1.167 -11.881 1.00 0.00 C ATOM 1016 CG GLU A 76 -9.330 0.377 -13.175 1.00 0.00 C ATOM 1017 CD GLU A 76 -8.020 -0.261 -13.596 1.00 0.00 C ATOM 1018 OE1 GLU A 76 -7.580 -1.217 -12.924 1.00 0.00 O ATOM 1019 OE2 GLU A 76 -7.434 0.197 -14.600 1.00 0.00 O ATOM 0 H GLU A 76 -9.485 2.593 -9.887 1.00 0.00 H new ATOM 0 HA GLU A 76 -11.331 1.371 -11.603 1.00 0.00 H new ATOM 0 HB2 GLU A 76 -8.995 2.209 -12.121 1.00 0.00 H new ATOM 0 HB3 GLU A 76 -8.358 0.789 -11.314 1.00 0.00 H new ATOM 0 HG2 GLU A 76 -10.085 -0.400 -13.052 1.00 0.00 H new ATOM 0 HG3 GLU A 76 -9.679 1.038 -13.968 1.00 0.00 H new ATOM 1026 N MET A 77 -9.959 -0.642 -9.376 1.00 0.00 N ATOM 1027 CA MET A 77 -10.062 -1.962 -8.751 1.00 0.00 C ATOM 1028 C MET A 77 -11.448 -2.174 -8.127 1.00 0.00 C ATOM 1029 O MET A 77 -12.283 -1.266 -8.121 1.00 0.00 O ATOM 1030 CB MET A 77 -8.979 -2.122 -7.678 1.00 0.00 C ATOM 1031 CG MET A 77 -7.670 -2.691 -8.205 1.00 0.00 C ATOM 1032 SD MET A 77 -6.309 -1.512 -8.098 1.00 0.00 S ATOM 1033 CE MET A 77 -5.908 -1.297 -9.831 1.00 0.00 C ATOM 0 H MET A 77 -9.308 -0.009 -8.911 1.00 0.00 H new ATOM 0 HA MET A 77 -9.918 -2.714 -9.527 1.00 0.00 H new ATOM 0 HB2 MET A 77 -8.785 -1.150 -7.224 1.00 0.00 H new ATOM 0 HB3 MET A 77 -9.356 -2.773 -6.889 1.00 0.00 H new ATOM 0 HG2 MET A 77 -7.414 -3.588 -7.641 1.00 0.00 H new ATOM 0 HG3 MET A 77 -7.802 -2.995 -9.243 1.00 0.00 H new ATOM 0 HE1 MET A 77 -5.081 -0.593 -9.929 1.00 0.00 H new ATOM 0 HE2 MET A 77 -5.620 -2.257 -10.260 1.00 0.00 H new ATOM 0 HE3 MET A 77 -6.779 -0.910 -10.361 1.00 0.00 H new ATOM 1043 N GLU A 78 -11.686 -3.378 -7.602 1.00 0.00 N ATOM 1044 CA GLU A 78 -12.971 -3.705 -6.978 1.00 0.00 C ATOM 1045 C GLU A 78 -12.791 -4.179 -5.535 1.00 0.00 C ATOM 1046 O GLU A 78 -13.432 -3.654 -4.624 1.00 0.00 O ATOM 1047 CB GLU A 78 -13.716 -4.769 -7.798 1.00 0.00 C ATOM 1048 CG GLU A 78 -12.887 -6.011 -8.114 1.00 0.00 C ATOM 1049 CD GLU A 78 -13.269 -6.663 -9.432 1.00 0.00 C ATOM 1050 OE1 GLU A 78 -14.476 -6.900 -9.655 1.00 0.00 O ATOM 1051 OE2 GLU A 78 -12.358 -6.941 -10.239 1.00 0.00 O ATOM 0 H GLU A 78 -11.009 -4.141 -7.596 1.00 0.00 H new ATOM 0 HA GLU A 78 -13.567 -2.793 -6.959 1.00 0.00 H new ATOM 0 HB2 GLU A 78 -14.610 -5.072 -7.252 1.00 0.00 H new ATOM 0 HB3 GLU A 78 -14.050 -4.322 -8.734 1.00 0.00 H new ATOM 0 HG2 GLU A 78 -11.832 -5.739 -8.143 1.00 0.00 H new ATOM 0 HG3 GLU A 78 -13.008 -6.736 -7.309 1.00 0.00 H new ATOM 1058 N ASP A 79 -11.919 -5.173 -5.339 1.00 0.00 N ATOM 1059 CA ASP A 79 -11.651 -5.727 -4.013 1.00 0.00 C ATOM 1060 C ASP A 79 -10.311 -6.460 -3.990 1.00 0.00 C ATOM 1061 O ASP A 79 -9.430 -6.131 -3.193 1.00 0.00 O ATOM 1062 CB ASP A 79 -12.777 -6.682 -3.599 1.00 0.00 C ATOM 1063 CG ASP A 79 -13.984 -5.950 -3.047 1.00 0.00 C ATOM 1064 OD1 ASP A 79 -13.845 -5.290 -2.000 1.00 0.00 O ATOM 1065 OD2 ASP A 79 -15.066 -6.028 -3.671 1.00 0.00 O ATOM 0 H ASP A 79 -11.385 -5.611 -6.089 1.00 0.00 H new ATOM 0 HA ASP A 79 -11.605 -4.901 -3.303 1.00 0.00 H new ATOM 0 HB2 ASP A 79 -13.080 -7.277 -4.461 1.00 0.00 H new ATOM 0 HB3 ASP A 79 -12.402 -7.377 -2.847 1.00 0.00 H new ATOM 1070 N GLU A 80 -10.167 -7.452 -4.872 1.00 0.00 N ATOM 1071 CA GLU A 80 -8.937 -8.237 -4.961 1.00 0.00 C ATOM 1072 C GLU A 80 -7.822 -7.441 -5.645 1.00 0.00 C ATOM 1073 O GLU A 80 -7.935 -7.079 -6.818 1.00 0.00 O ATOM 1074 CB GLU A 80 -9.191 -9.544 -5.726 1.00 0.00 C ATOM 1075 CG GLU A 80 -8.647 -10.785 -5.028 1.00 0.00 C ATOM 1076 CD GLU A 80 -9.743 -11.697 -4.506 1.00 0.00 C ATOM 1077 OE1 GLU A 80 -10.596 -12.126 -5.313 1.00 0.00 O ATOM 1078 OE2 GLU A 80 -9.745 -11.985 -3.291 1.00 0.00 O ATOM 0 H GLU A 80 -10.890 -7.730 -5.536 1.00 0.00 H new ATOM 0 HA GLU A 80 -8.617 -8.473 -3.946 1.00 0.00 H new ATOM 0 HB2 GLU A 80 -10.264 -9.664 -5.874 1.00 0.00 H new ATOM 0 HB3 GLU A 80 -8.739 -9.468 -6.715 1.00 0.00 H new ATOM 0 HG2 GLU A 80 -8.019 -11.341 -5.724 1.00 0.00 H new ATOM 0 HG3 GLU A 80 -8.010 -10.479 -4.198 1.00 0.00 H new ATOM 1085 N ASP A 81 -6.746 -7.180 -4.901 1.00 0.00 N ATOM 1086 CA ASP A 81 -5.601 -6.436 -5.426 1.00 0.00 C ATOM 1087 C ASP A 81 -4.344 -6.716 -4.600 1.00 0.00 C ATOM 1088 O ASP A 81 -4.431 -7.052 -3.416 1.00 0.00 O ATOM 1089 CB ASP A 81 -5.895 -4.931 -5.444 1.00 0.00 C ATOM 1090 CG ASP A 81 -4.818 -4.138 -6.161 1.00 0.00 C ATOM 1091 OD1 ASP A 81 -4.766 -4.201 -7.407 1.00 0.00 O ATOM 1092 OD2 ASP A 81 -4.022 -3.461 -5.476 1.00 0.00 O ATOM 0 H ASP A 81 -6.644 -7.474 -3.930 1.00 0.00 H new ATOM 0 HA ASP A 81 -5.425 -6.770 -6.448 1.00 0.00 H new ATOM 0 HB2 ASP A 81 -6.855 -4.757 -5.931 1.00 0.00 H new ATOM 0 HB3 ASP A 81 -5.987 -4.570 -4.420 1.00 0.00 H new ATOM 1097 N THR A 82 -3.177 -6.584 -5.234 1.00 0.00 N ATOM 1098 CA THR A 82 -1.903 -6.830 -4.560 1.00 0.00 C ATOM 1099 C THR A 82 -0.865 -5.773 -4.928 1.00 0.00 C ATOM 1100 O THR A 82 -0.839 -5.286 -6.060 1.00 0.00 O ATOM 1101 CB THR A 82 -1.373 -8.219 -4.921 1.00 0.00 C ATOM 1102 OG1 THR A 82 -1.347 -8.401 -6.327 1.00 0.00 O ATOM 1103 CG2 THR A 82 -2.192 -9.345 -4.328 1.00 0.00 C ATOM 0 H THR A 82 -3.089 -6.308 -6.212 1.00 0.00 H new ATOM 0 HA THR A 82 -2.081 -6.776 -3.486 1.00 0.00 H new ATOM 0 HB THR A 82 -0.368 -8.260 -4.501 1.00 0.00 H new ATOM 0 HG1 THR A 82 -1.003 -9.295 -6.535 1.00 0.00 H new ATOM 0 HG21 THR A 82 -1.762 -10.302 -4.623 1.00 0.00 H new ATOM 0 HG22 THR A 82 -2.188 -9.265 -3.241 1.00 0.00 H new ATOM 0 HG23 THR A 82 -3.217 -9.280 -4.693 1.00 0.00 H new ATOM 1111 N ILE A 83 -0.004 -5.431 -3.967 1.00 0.00 N ATOM 1112 CA ILE A 83 1.047 -4.436 -4.191 1.00 0.00 C ATOM 1113 C ILE A 83 2.322 -4.782 -3.418 1.00 0.00 C ATOM 1114 O ILE A 83 2.272 -5.468 -2.393 1.00 0.00 O ATOM 1115 CB ILE A 83 0.592 -3.006 -3.802 1.00 0.00 C ATOM 1116 CG1 ILE A 83 -0.557 -3.039 -2.784 1.00 0.00 C ATOM 1117 CG2 ILE A 83 0.176 -2.232 -5.046 1.00 0.00 C ATOM 1118 CD1 ILE A 83 -0.152 -3.573 -1.427 1.00 0.00 C ATOM 0 H ILE A 83 -0.014 -5.828 -3.027 1.00 0.00 H new ATOM 0 HA ILE A 83 1.257 -4.456 -5.260 1.00 0.00 H new ATOM 0 HB ILE A 83 1.436 -2.501 -3.333 1.00 0.00 H new ATOM 0 HG12 ILE A 83 -0.954 -2.031 -2.664 1.00 0.00 H new ATOM 0 HG13 ILE A 83 -1.365 -3.654 -3.181 1.00 0.00 H new ATOM 0 HG21 ILE A 83 -0.142 -1.229 -4.761 1.00 0.00 H new ATOM 0 HG22 ILE A 83 1.021 -2.164 -5.732 1.00 0.00 H new ATOM 0 HG23 ILE A 83 -0.649 -2.748 -5.537 1.00 0.00 H new ATOM 0 HD11 ILE A 83 -1.015 -3.566 -0.761 1.00 0.00 H new ATOM 0 HD12 ILE A 83 0.217 -4.593 -1.533 1.00 0.00 H new ATOM 0 HD13 ILE A 83 0.634 -2.944 -1.008 1.00 0.00 H new ATOM 1130 N ASP A 84 3.461 -4.301 -3.922 1.00 0.00 N ATOM 1131 CA ASP A 84 4.754 -4.554 -3.292 1.00 0.00 C ATOM 1132 C ASP A 84 5.414 -3.250 -2.850 1.00 0.00 C ATOM 1133 O ASP A 84 5.680 -2.370 -3.672 1.00 0.00 O ATOM 1134 CB ASP A 84 5.678 -5.301 -4.264 1.00 0.00 C ATOM 1135 CG ASP A 84 6.944 -5.821 -3.600 1.00 0.00 C ATOM 1136 OD1 ASP A 84 7.674 -5.016 -2.979 1.00 0.00 O ATOM 1137 OD2 ASP A 84 7.208 -7.037 -3.705 1.00 0.00 O ATOM 0 H ASP A 84 3.511 -3.733 -4.767 1.00 0.00 H new ATOM 0 HA ASP A 84 4.584 -5.170 -2.409 1.00 0.00 H new ATOM 0 HB2 ASP A 84 5.134 -6.138 -4.703 1.00 0.00 H new ATOM 0 HB3 ASP A 84 5.951 -4.634 -5.082 1.00 0.00 H new ATOM 1142 N VAL A 85 5.696 -3.138 -1.552 1.00 0.00 N ATOM 1143 CA VAL A 85 6.346 -1.948 -1.018 1.00 0.00 C ATOM 1144 C VAL A 85 7.863 -2.140 -0.950 1.00 0.00 C ATOM 1145 O VAL A 85 8.371 -2.940 -0.160 1.00 0.00 O ATOM 1146 CB VAL A 85 5.798 -1.553 0.375 1.00 0.00 C ATOM 1147 CG1 VAL A 85 6.070 -2.634 1.413 1.00 0.00 C ATOM 1148 CG2 VAL A 85 6.394 -0.223 0.811 1.00 0.00 C ATOM 0 H VAL A 85 5.485 -3.854 -0.857 1.00 0.00 H new ATOM 0 HA VAL A 85 6.119 -1.132 -1.704 1.00 0.00 H new ATOM 0 HB VAL A 85 4.716 -1.447 0.295 1.00 0.00 H new ATOM 0 HG11 VAL A 85 5.671 -2.321 2.378 1.00 0.00 H new ATOM 0 HG12 VAL A 85 5.589 -3.563 1.106 1.00 0.00 H new ATOM 0 HG13 VAL A 85 7.145 -2.793 1.499 1.00 0.00 H new ATOM 0 HG21 VAL A 85 6.003 0.047 1.792 1.00 0.00 H new ATOM 0 HG22 VAL A 85 7.479 -0.311 0.865 1.00 0.00 H new ATOM 0 HG23 VAL A 85 6.128 0.549 0.089 1.00 0.00 H new ATOM 1158 N PHE A 86 8.577 -1.397 -1.791 1.00 0.00 N ATOM 1159 CA PHE A 86 10.036 -1.468 -1.847 1.00 0.00 C ATOM 1160 C PHE A 86 10.674 -0.370 -0.995 1.00 0.00 C ATOM 1161 O PHE A 86 10.136 0.734 -0.889 1.00 0.00 O ATOM 1162 CB PHE A 86 10.511 -1.337 -3.296 1.00 0.00 C ATOM 1163 CG PHE A 86 10.203 -2.540 -4.145 1.00 0.00 C ATOM 1164 CD1 PHE A 86 8.979 -2.660 -4.786 1.00 0.00 C ATOM 1165 CD2 PHE A 86 11.137 -3.549 -4.301 1.00 0.00 C ATOM 1166 CE1 PHE A 86 8.695 -3.765 -5.567 1.00 0.00 C ATOM 1167 CE2 PHE A 86 10.859 -4.656 -5.080 1.00 0.00 C ATOM 1168 CZ PHE A 86 9.637 -4.764 -5.714 1.00 0.00 C ATOM 0 H PHE A 86 8.166 -0.734 -2.448 1.00 0.00 H new ATOM 0 HA PHE A 86 10.343 -2.435 -1.448 1.00 0.00 H new ATOM 0 HB2 PHE A 86 10.046 -0.459 -3.744 1.00 0.00 H new ATOM 0 HB3 PHE A 86 11.587 -1.165 -3.302 1.00 0.00 H new ATOM 0 HD1 PHE A 86 8.239 -1.881 -4.674 1.00 0.00 H new ATOM 0 HD2 PHE A 86 12.095 -3.470 -3.808 1.00 0.00 H new ATOM 0 HE1 PHE A 86 7.738 -3.847 -6.061 1.00 0.00 H new ATOM 0 HE2 PHE A 86 11.597 -5.436 -5.193 1.00 0.00 H new ATOM 0 HZ PHE A 86 9.418 -5.628 -6.324 1.00 0.00 H new ATOM 1178 N GLN A 87 11.825 -0.679 -0.395 1.00 0.00 N ATOM 1179 CA GLN A 87 12.538 0.283 0.444 1.00 0.00 C ATOM 1180 C GLN A 87 13.980 0.466 -0.034 1.00 0.00 C ATOM 1181 O GLN A 87 14.817 -0.423 0.138 1.00 0.00 O ATOM 1182 CB GLN A 87 12.524 -0.174 1.905 1.00 0.00 C ATOM 1183 CG GLN A 87 11.132 -0.209 2.517 1.00 0.00 C ATOM 1184 CD GLN A 87 10.657 -1.622 2.803 1.00 0.00 C ATOM 1185 OE1 GLN A 87 11.232 -2.326 3.632 1.00 0.00 O ATOM 1186 NE2 GLN A 87 9.604 -2.045 2.114 1.00 0.00 N ATOM 0 H GLN A 87 12.282 -1.587 -0.475 1.00 0.00 H new ATOM 0 HA GLN A 87 12.027 1.243 0.366 1.00 0.00 H new ATOM 0 HB2 GLN A 87 12.966 -1.168 1.971 1.00 0.00 H new ATOM 0 HB3 GLN A 87 13.154 0.494 2.492 1.00 0.00 H new ATOM 0 HG2 GLN A 87 11.132 0.365 3.443 1.00 0.00 H new ATOM 0 HG3 GLN A 87 10.429 0.277 1.840 1.00 0.00 H new ATOM 0 HE21 GLN A 87 9.157 -1.428 1.436 1.00 0.00 H new ATOM 0 HE22 GLN A 87 9.242 -2.987 2.263 1.00 0.00 H new