USER MOD reduce.3.24.130724 H: found=0, std=0, add=514, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 515 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 17 THR OG1 : rot 180:sc=0.000253 USER MOD Single : A 18 GLN : amide:sc= 0 K(o=0,f=-0.73) USER MOD Single : A 22 MET CE :methyl -168:sc= 0 (180deg=-0.0137) USER MOD Single : A 23 LYS NZ :NH3+ 166:sc= 0 (180deg=-0.0546) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 ASN : amide:sc= -0.0327 X(o=-0.033,f=0) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 TYR OH : rot 180:sc= -0.0246 USER MOD Single : A 39 SER OG : rot 180:sc= -0.42 USER MOD Single : A 41 GLN : amide:sc= -1.62! X(o=-1.6!,f=-2) USER MOD Single : A 45 ASN : amide:sc= 0 X(o=0,f=-0.32) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 THR OG1 : rot 180:sc= 0 USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 62 TYR OH : rot 180:sc= 0 USER MOD Single : A 65 MET CE :methyl -154:sc= -0.0233 (180deg=-0.422) USER MOD Single : A 70 SER OG : rot 180:sc= -0.0518 USER MOD Single : A 71 SER OG : rot -164:sc= 0.331 USER MOD ----------------------------------------------------------------- ATOM 38 N LEU A 16 -0.114 5.122 -12.491 1.00 0.00 N ATOM 39 CA LEU A 16 1.337 5.179 -12.396 1.00 0.00 C ATOM 40 C LEU A 16 1.989 4.160 -13.323 1.00 0.00 C ATOM 41 O LEU A 16 1.309 3.407 -14.017 1.00 0.00 O ATOM 42 CB LEU A 16 1.784 4.904 -10.957 1.00 0.00 C ATOM 43 CG LEU A 16 1.666 6.162 -10.093 1.00 0.00 C ATOM 44 CD1 LEU A 16 2.125 5.837 -8.669 1.00 0.00 C ATOM 45 CD2 LEU A 16 2.557 7.269 -10.654 1.00 0.00 C ATOM 0 HA LEU A 16 1.650 6.179 -12.696 1.00 0.00 H new ATOM 0 HB2 LEU A 16 1.175 4.107 -10.530 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.816 4.553 -10.954 1.00 0.00 H new ATOM 0 HG LEU A 16 0.629 6.496 -10.091 1.00 0.00 H new ATOM 0 HD11 LEU A 16 2.044 6.729 -8.048 1.00 0.00 H new ATOM 0 HD12 LEU A 16 1.497 5.048 -8.255 1.00 0.00 H new ATOM 0 HD13 LEU A 16 3.162 5.502 -8.689 1.00 0.00 H new ATOM 0 HD21 LEU A 16 2.466 8.160 -10.032 1.00 0.00 H new ATOM 0 HD22 LEU A 16 3.594 6.934 -10.658 1.00 0.00 H new ATOM 0 HD23 LEU A 16 2.247 7.504 -11.672 1.00 0.00 H new ATOM 57 N THR A 17 3.319 4.150 -13.320 1.00 0.00 N ATOM 58 CA THR A 17 4.075 3.225 -14.156 1.00 0.00 C ATOM 59 C THR A 17 4.051 1.826 -13.558 1.00 0.00 C ATOM 60 O THR A 17 3.145 1.478 -12.800 1.00 0.00 O ATOM 61 CB THR A 17 5.524 3.697 -14.288 1.00 0.00 C ATOM 62 OG1 THR A 17 6.161 3.619 -13.020 1.00 0.00 O ATOM 63 CG2 THR A 17 5.552 5.141 -14.789 1.00 0.00 C ATOM 0 H THR A 17 3.893 4.770 -12.749 1.00 0.00 H new ATOM 0 HA THR A 17 3.612 3.199 -15.142 1.00 0.00 H new ATOM 0 HB THR A 17 6.050 3.061 -15.000 1.00 0.00 H new ATOM 0 HG1 THR A 17 7.090 3.919 -13.102 1.00 0.00 H new ATOM 0 HG21 THR A 17 6.586 5.474 -14.882 1.00 0.00 H new ATOM 0 HG22 THR A 17 5.064 5.198 -15.762 1.00 0.00 H new ATOM 0 HG23 THR A 17 5.027 5.782 -14.081 1.00 0.00 H new ATOM 71 N GLN A 18 5.053 1.028 -13.903 1.00 0.00 N ATOM 72 CA GLN A 18 5.140 -0.334 -13.394 1.00 0.00 C ATOM 73 C GLN A 18 5.295 -0.327 -11.877 1.00 0.00 C ATOM 74 O GLN A 18 4.885 -1.269 -11.199 1.00 0.00 O ATOM 75 CB GLN A 18 6.329 -1.057 -14.030 1.00 0.00 C ATOM 76 CG GLN A 18 7.628 -0.347 -13.646 1.00 0.00 C ATOM 77 CD GLN A 18 8.816 -1.056 -14.286 1.00 0.00 C ATOM 78 OE1 GLN A 18 8.814 -2.281 -14.414 1.00 0.00 O ATOM 79 NE2 GLN A 18 9.835 -0.356 -14.703 1.00 0.00 N ATOM 0 H GLN A 18 5.812 1.298 -14.529 1.00 0.00 H new ATOM 0 HA GLN A 18 4.220 -0.859 -13.652 1.00 0.00 H new ATOM 0 HB2 GLN A 18 6.358 -2.094 -13.696 1.00 0.00 H new ATOM 0 HB3 GLN A 18 6.219 -1.074 -15.114 1.00 0.00 H new ATOM 0 HG2 GLN A 18 7.595 0.692 -13.973 1.00 0.00 H new ATOM 0 HG3 GLN A 18 7.740 -0.337 -12.562 1.00 0.00 H new ATOM 0 HE21 GLN A 18 9.835 0.658 -14.596 1.00 0.00 H new ATOM 0 HE22 GLN A 18 10.632 -0.823 -15.136 1.00 0.00 H new ATOM 88 N GLY A 19 5.892 0.737 -11.347 1.00 0.00 N ATOM 89 CA GLY A 19 6.092 0.838 -9.909 1.00 0.00 C ATOM 90 C GLY A 19 6.612 2.216 -9.517 1.00 0.00 C ATOM 91 O GLY A 19 7.542 2.330 -8.729 1.00 0.00 O ATOM 0 H GLY A 19 6.241 1.530 -11.885 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.151 0.642 -9.394 1.00 0.00 H new ATOM 0 HA3 GLY A 19 6.798 0.074 -9.584 1.00 0.00 H new ATOM 95 N GLU A 20 6.007 3.258 -10.072 1.00 0.00 N ATOM 96 CA GLU A 20 6.421 4.619 -9.777 1.00 0.00 C ATOM 97 C GLU A 20 6.340 4.902 -8.281 1.00 0.00 C ATOM 98 O GLU A 20 6.979 5.823 -7.779 1.00 0.00 O ATOM 99 CB GLU A 20 5.536 5.608 -10.540 1.00 0.00 C ATOM 100 CG GLU A 20 6.426 6.602 -11.276 1.00 0.00 C ATOM 101 CD GLU A 20 5.582 7.548 -12.124 1.00 0.00 C ATOM 102 OE1 GLU A 20 5.682 8.746 -11.917 1.00 0.00 O ATOM 103 OE2 GLU A 20 4.849 7.060 -12.968 1.00 0.00 O ATOM 0 H GLU A 20 5.229 3.185 -10.728 1.00 0.00 H new ATOM 0 HA GLU A 20 7.457 4.738 -10.093 1.00 0.00 H new ATOM 0 HB2 GLU A 20 4.900 5.076 -11.248 1.00 0.00 H new ATOM 0 HB3 GLU A 20 4.876 6.133 -9.850 1.00 0.00 H new ATOM 0 HG2 GLU A 20 7.014 7.174 -10.558 1.00 0.00 H new ATOM 0 HG3 GLU A 20 7.132 6.067 -11.911 1.00 0.00 H new ATOM 110 N LEU A 21 5.556 4.104 -7.571 1.00 0.00 N ATOM 111 CA LEU A 21 5.413 4.287 -6.135 1.00 0.00 C ATOM 112 C LEU A 21 6.073 3.140 -5.367 1.00 0.00 C ATOM 113 O LEU A 21 6.461 3.301 -4.206 1.00 0.00 O ATOM 114 CB LEU A 21 3.931 4.386 -5.768 1.00 0.00 C ATOM 115 CG LEU A 21 3.272 3.015 -5.925 1.00 0.00 C ATOM 116 CD1 LEU A 21 3.058 2.370 -4.550 1.00 0.00 C ATOM 117 CD2 LEU A 21 1.923 3.179 -6.618 1.00 0.00 C ATOM 0 H LEU A 21 5.015 3.332 -7.960 1.00 0.00 H new ATOM 0 HA LEU A 21 5.915 5.213 -5.855 1.00 0.00 H new ATOM 0 HB2 LEU A 21 3.823 4.738 -4.742 1.00 0.00 H new ATOM 0 HB3 LEU A 21 3.435 5.115 -6.409 1.00 0.00 H new ATOM 0 HG LEU A 21 3.922 2.375 -6.522 1.00 0.00 H new ATOM 0 HD11 LEU A 21 2.588 1.394 -4.675 1.00 0.00 H new ATOM 0 HD12 LEU A 21 4.020 2.248 -4.051 1.00 0.00 H new ATOM 0 HD13 LEU A 21 2.414 3.008 -3.945 1.00 0.00 H new ATOM 0 HD21 LEU A 21 1.451 2.203 -6.731 1.00 0.00 H new ATOM 0 HD22 LEU A 21 1.282 3.825 -6.018 1.00 0.00 H new ATOM 0 HD23 LEU A 21 2.071 3.627 -7.601 1.00 0.00 H new ATOM 129 N MET A 22 6.202 1.987 -6.026 1.00 0.00 N ATOM 130 CA MET A 22 6.812 0.812 -5.407 1.00 0.00 C ATOM 131 C MET A 22 8.275 1.040 -5.075 1.00 0.00 C ATOM 132 O MET A 22 8.704 0.820 -3.948 1.00 0.00 O ATOM 133 CB MET A 22 6.686 -0.381 -6.368 1.00 0.00 C ATOM 134 CG MET A 22 7.936 -1.261 -6.288 1.00 0.00 C ATOM 135 SD MET A 22 7.631 -2.831 -7.134 1.00 0.00 S ATOM 136 CE MET A 22 9.266 -3.552 -6.849 1.00 0.00 C ATOM 0 H MET A 22 5.892 1.843 -6.987 1.00 0.00 H new ATOM 0 HA MET A 22 6.289 0.611 -4.472 1.00 0.00 H new ATOM 0 HB2 MET A 22 5.803 -0.968 -6.116 1.00 0.00 H new ATOM 0 HB3 MET A 22 6.550 -0.022 -7.388 1.00 0.00 H new ATOM 0 HG2 MET A 22 8.783 -0.749 -6.745 1.00 0.00 H new ATOM 0 HG3 MET A 22 8.198 -1.443 -5.246 1.00 0.00 H new ATOM 0 HE1 MET A 22 9.384 -4.442 -7.467 1.00 0.00 H new ATOM 0 HE2 MET A 22 10.035 -2.825 -7.109 1.00 0.00 H new ATOM 0 HE3 MET A 22 9.365 -3.825 -5.798 1.00 0.00 H new ATOM 146 N LYS A 23 9.032 1.466 -6.060 1.00 0.00 N ATOM 147 CA LYS A 23 10.453 1.696 -5.865 1.00 0.00 C ATOM 148 C LYS A 23 10.703 3.089 -5.306 1.00 0.00 C ATOM 149 O LYS A 23 11.801 3.632 -5.429 1.00 0.00 O ATOM 150 CB LYS A 23 11.184 1.509 -7.200 1.00 0.00 C ATOM 151 CG LYS A 23 10.541 2.394 -8.272 1.00 0.00 C ATOM 152 CD LYS A 23 10.346 1.592 -9.559 1.00 0.00 C ATOM 153 CE LYS A 23 9.943 2.539 -10.690 1.00 0.00 C ATOM 154 NZ LYS A 23 9.875 1.781 -11.971 1.00 0.00 N ATOM 0 H LYS A 23 8.693 1.661 -7.002 1.00 0.00 H new ATOM 0 HA LYS A 23 10.836 0.976 -5.142 1.00 0.00 H new ATOM 0 HB2 LYS A 23 12.237 1.766 -7.087 1.00 0.00 H new ATOM 0 HB3 LYS A 23 11.141 0.463 -7.505 1.00 0.00 H new ATOM 0 HG2 LYS A 23 9.581 2.770 -7.918 1.00 0.00 H new ATOM 0 HG3 LYS A 23 11.171 3.262 -8.466 1.00 0.00 H new ATOM 0 HD2 LYS A 23 11.267 1.069 -9.818 1.00 0.00 H new ATOM 0 HD3 LYS A 23 9.578 0.832 -9.415 1.00 0.00 H new ATOM 0 HE2 LYS A 23 8.976 2.993 -10.472 1.00 0.00 H new ATOM 0 HE3 LYS A 23 10.665 3.351 -10.773 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 9.380 2.351 -12.686 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 10.838 1.571 -12.302 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 9.359 0.891 -11.821 1.00 0.00 H new ATOM 168 N LEU A 24 9.672 3.668 -4.695 1.00 0.00 N ATOM 169 CA LEU A 24 9.787 4.999 -4.123 1.00 0.00 C ATOM 170 C LEU A 24 9.485 4.976 -2.640 1.00 0.00 C ATOM 171 O LEU A 24 10.092 5.716 -1.868 1.00 0.00 O ATOM 172 CB LEU A 24 8.799 5.958 -4.779 1.00 0.00 C ATOM 173 CG LEU A 24 9.296 6.410 -6.157 1.00 0.00 C ATOM 174 CD1 LEU A 24 10.641 7.116 -6.016 1.00 0.00 C ATOM 175 CD2 LEU A 24 9.457 5.195 -7.059 1.00 0.00 C ATOM 0 H LEU A 24 8.754 3.236 -4.586 1.00 0.00 H new ATOM 0 HA LEU A 24 10.810 5.333 -4.295 1.00 0.00 H new ATOM 0 HB2 LEU A 24 7.829 5.471 -4.881 1.00 0.00 H new ATOM 0 HB3 LEU A 24 8.653 6.828 -4.139 1.00 0.00 H new ATOM 0 HG LEU A 24 8.572 7.099 -6.592 1.00 0.00 H new ATOM 0 HD11 LEU A 24 10.989 7.435 -6.998 1.00 0.00 H new ATOM 0 HD12 LEU A 24 10.529 7.987 -5.370 1.00 0.00 H new ATOM 0 HD13 LEU A 24 11.367 6.431 -5.578 1.00 0.00 H new ATOM 0 HD21 LEU A 24 9.810 5.514 -8.040 1.00 0.00 H new ATOM 0 HD22 LEU A 24 10.180 4.508 -6.619 1.00 0.00 H new ATOM 0 HD23 LEU A 24 8.496 4.691 -7.166 1.00 0.00 H new ATOM 187 N ILE A 25 8.524 4.148 -2.242 1.00 0.00 N ATOM 188 CA ILE A 25 8.155 4.094 -0.835 1.00 0.00 C ATOM 189 C ILE A 25 9.390 3.914 0.044 1.00 0.00 C ATOM 190 O ILE A 25 9.581 4.636 1.023 1.00 0.00 O ATOM 191 CB ILE A 25 7.183 2.936 -0.583 1.00 0.00 C ATOM 192 CG1 ILE A 25 7.511 1.765 -1.518 1.00 0.00 C ATOM 193 CG2 ILE A 25 5.747 3.400 -0.837 1.00 0.00 C ATOM 194 CD1 ILE A 25 6.730 0.526 -1.084 1.00 0.00 C ATOM 0 H ILE A 25 8.001 3.523 -2.855 1.00 0.00 H new ATOM 0 HA ILE A 25 7.672 5.037 -0.580 1.00 0.00 H new ATOM 0 HB ILE A 25 7.283 2.611 0.453 1.00 0.00 H new ATOM 0 HG12 ILE A 25 7.257 2.025 -2.546 1.00 0.00 H new ATOM 0 HG13 ILE A 25 8.581 1.558 -1.496 1.00 0.00 H new ATOM 0 HG21 ILE A 25 5.060 2.573 -0.656 1.00 0.00 H new ATOM 0 HG22 ILE A 25 5.507 4.224 -0.166 1.00 0.00 H new ATOM 0 HG23 ILE A 25 5.650 3.733 -1.870 1.00 0.00 H new ATOM 0 HD11 ILE A 25 6.965 -0.304 -1.750 1.00 0.00 H new ATOM 0 HD12 ILE A 25 7.006 0.261 -0.063 1.00 0.00 H new ATOM 0 HD13 ILE A 25 5.661 0.735 -1.129 1.00 0.00 H new ATOM 206 N LYS A 26 10.233 2.961 -0.315 1.00 0.00 N ATOM 207 CA LYS A 26 11.441 2.707 0.468 1.00 0.00 C ATOM 208 C LYS A 26 12.564 3.659 0.083 1.00 0.00 C ATOM 209 O LYS A 26 13.473 3.910 0.867 1.00 0.00 O ATOM 210 CB LYS A 26 11.910 1.267 0.262 1.00 0.00 C ATOM 211 CG LYS A 26 11.953 0.962 -1.234 1.00 0.00 C ATOM 212 CD LYS A 26 13.182 0.107 -1.548 1.00 0.00 C ATOM 213 CE LYS A 26 13.267 -0.131 -3.058 1.00 0.00 C ATOM 214 NZ LYS A 26 14.472 -0.951 -3.366 1.00 0.00 N ATOM 0 H LYS A 26 10.112 2.357 -1.128 1.00 0.00 H new ATOM 0 HA LYS A 26 11.193 2.869 1.517 1.00 0.00 H new ATOM 0 HB2 LYS A 26 12.897 1.127 0.702 1.00 0.00 H new ATOM 0 HB3 LYS A 26 11.235 0.576 0.767 1.00 0.00 H new ATOM 0 HG2 LYS A 26 11.046 0.437 -1.535 1.00 0.00 H new ATOM 0 HG3 LYS A 26 11.988 1.890 -1.804 1.00 0.00 H new ATOM 0 HD2 LYS A 26 14.085 0.606 -1.197 1.00 0.00 H new ATOM 0 HD3 LYS A 26 13.119 -0.846 -1.022 1.00 0.00 H new ATOM 0 HE2 LYS A 26 12.369 -0.640 -3.408 1.00 0.00 H new ATOM 0 HE3 LYS A 26 13.319 0.822 -3.585 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 14.529 -1.112 -4.392 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 15.325 -0.449 -3.046 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 14.404 -1.865 -2.875 1.00 0.00 H new ATOM 228 N GLU A 27 12.498 4.172 -1.131 1.00 0.00 N ATOM 229 CA GLU A 27 13.518 5.083 -1.629 1.00 0.00 C ATOM 230 C GLU A 27 13.412 6.426 -0.933 1.00 0.00 C ATOM 231 O GLU A 27 14.421 7.050 -0.630 1.00 0.00 O ATOM 232 CB GLU A 27 13.361 5.288 -3.134 1.00 0.00 C ATOM 233 CG GLU A 27 14.696 5.723 -3.741 1.00 0.00 C ATOM 234 CD GLU A 27 15.704 4.582 -3.659 1.00 0.00 C ATOM 235 OE1 GLU A 27 16.889 4.857 -3.739 1.00 0.00 O ATOM 236 OE2 GLU A 27 15.275 3.449 -3.516 1.00 0.00 O ATOM 0 H GLU A 27 11.748 3.974 -1.794 1.00 0.00 H new ATOM 0 HA GLU A 27 14.494 4.643 -1.423 1.00 0.00 H new ATOM 0 HB2 GLU A 27 13.022 4.364 -3.603 1.00 0.00 H new ATOM 0 HB3 GLU A 27 12.599 6.043 -3.330 1.00 0.00 H new ATOM 0 HG2 GLU A 27 14.553 6.019 -4.780 1.00 0.00 H new ATOM 0 HG3 GLU A 27 15.078 6.596 -3.211 1.00 0.00 H new ATOM 243 N ILE A 28 12.180 6.866 -0.690 1.00 0.00 N ATOM 244 CA ILE A 28 11.957 8.142 -0.030 1.00 0.00 C ATOM 245 C ILE A 28 11.925 7.957 1.480 1.00 0.00 C ATOM 246 O ILE A 28 12.446 8.787 2.224 1.00 0.00 O ATOM 247 CB ILE A 28 10.644 8.771 -0.506 1.00 0.00 C ATOM 248 CG1 ILE A 28 9.477 7.824 -0.217 1.00 0.00 C ATOM 249 CG2 ILE A 28 10.720 9.037 -2.010 1.00 0.00 C ATOM 250 CD1 ILE A 28 8.615 8.404 0.904 1.00 0.00 C ATOM 0 H ILE A 28 11.330 6.360 -0.939 1.00 0.00 H new ATOM 0 HA ILE A 28 12.779 8.810 -0.288 1.00 0.00 H new ATOM 0 HB ILE A 28 10.486 9.710 0.025 1.00 0.00 H new ATOM 0 HG12 ILE A 28 8.877 7.684 -1.116 1.00 0.00 H new ATOM 0 HG13 ILE A 28 9.854 6.842 0.070 1.00 0.00 H new ATOM 0 HG21 ILE A 28 9.785 9.485 -2.348 1.00 0.00 H new ATOM 0 HG22 ILE A 28 11.545 9.719 -2.218 1.00 0.00 H new ATOM 0 HG23 ILE A 28 10.884 8.098 -2.538 1.00 0.00 H new ATOM 0 HD11 ILE A 28 7.784 7.730 1.110 1.00 0.00 H new ATOM 0 HD12 ILE A 28 9.219 8.521 1.804 1.00 0.00 H new ATOM 0 HD13 ILE A 28 8.227 9.376 0.599 1.00 0.00 H new ATOM 262 N VAL A 29 11.322 6.861 1.932 1.00 0.00 N ATOM 263 CA VAL A 29 11.247 6.589 3.355 1.00 0.00 C ATOM 264 C VAL A 29 12.644 6.397 3.930 1.00 0.00 C ATOM 265 O VAL A 29 12.951 6.897 5.011 1.00 0.00 O ATOM 266 CB VAL A 29 10.420 5.331 3.606 1.00 0.00 C ATOM 267 CG1 VAL A 29 10.546 4.933 5.075 1.00 0.00 C ATOM 268 CG2 VAL A 29 8.951 5.608 3.273 1.00 0.00 C ATOM 0 H VAL A 29 10.884 6.157 1.338 1.00 0.00 H new ATOM 0 HA VAL A 29 10.771 7.439 3.844 1.00 0.00 H new ATOM 0 HB VAL A 29 10.784 4.521 2.975 1.00 0.00 H new ATOM 0 HG11 VAL A 29 9.957 4.035 5.260 1.00 0.00 H new ATOM 0 HG12 VAL A 29 11.592 4.736 5.310 1.00 0.00 H new ATOM 0 HG13 VAL A 29 10.179 5.744 5.704 1.00 0.00 H new ATOM 0 HG21 VAL A 29 8.361 4.709 3.453 1.00 0.00 H new ATOM 0 HG22 VAL A 29 8.581 6.416 3.904 1.00 0.00 H new ATOM 0 HG23 VAL A 29 8.863 5.896 2.225 1.00 0.00 H new ATOM 278 N GLU A 30 13.485 5.659 3.209 1.00 0.00 N ATOM 279 CA GLU A 30 14.842 5.406 3.686 1.00 0.00 C ATOM 280 C GLU A 30 15.720 6.642 3.513 1.00 0.00 C ATOM 281 O GLU A 30 16.883 6.646 3.918 1.00 0.00 O ATOM 282 CB GLU A 30 15.459 4.231 2.925 1.00 0.00 C ATOM 283 CG GLU A 30 14.681 2.953 3.256 1.00 0.00 C ATOM 284 CD GLU A 30 15.208 1.785 2.429 1.00 0.00 C ATOM 285 OE1 GLU A 30 16.112 2.001 1.641 1.00 0.00 O ATOM 286 OE2 GLU A 30 14.698 0.689 2.599 1.00 0.00 O ATOM 0 H GLU A 30 13.258 5.233 2.310 1.00 0.00 H new ATOM 0 HA GLU A 30 14.786 5.162 4.747 1.00 0.00 H new ATOM 0 HB2 GLU A 30 15.430 4.421 1.852 1.00 0.00 H new ATOM 0 HB3 GLU A 30 16.507 4.114 3.200 1.00 0.00 H new ATOM 0 HG2 GLU A 30 14.774 2.727 4.318 1.00 0.00 H new ATOM 0 HG3 GLU A 30 13.620 3.102 3.054 1.00 0.00 H new ATOM 293 N ASN A 31 15.166 7.684 2.902 1.00 0.00 N ATOM 294 CA ASN A 31 15.929 8.908 2.678 1.00 0.00 C ATOM 295 C ASN A 31 15.504 10.011 3.640 1.00 0.00 C ATOM 296 O ASN A 31 16.216 10.999 3.816 1.00 0.00 O ATOM 297 CB ASN A 31 15.734 9.390 1.245 1.00 0.00 C ATOM 298 CG ASN A 31 17.052 9.900 0.681 1.00 0.00 C ATOM 299 OD1 ASN A 31 17.192 11.091 0.402 1.00 0.00 O ATOM 300 ND2 ASN A 31 18.034 9.062 0.497 1.00 0.00 N ATOM 0 H ASN A 31 14.206 7.708 2.557 1.00 0.00 H new ATOM 0 HA ASN A 31 16.980 8.680 2.854 1.00 0.00 H new ATOM 0 HB2 ASN A 31 15.356 8.575 0.627 1.00 0.00 H new ATOM 0 HB3 ASN A 31 14.987 10.183 1.218 1.00 0.00 H new ATOM 0 HD21 ASN A 31 18.923 9.392 0.121 1.00 0.00 H new ATOM 0 HD22 ASN A 31 17.914 8.076 0.730 1.00 0.00 H new ATOM 307 N GLU A 32 14.339 9.845 4.249 1.00 0.00 N ATOM 308 CA GLU A 32 13.829 10.838 5.178 1.00 0.00 C ATOM 309 C GLU A 32 14.323 10.568 6.581 1.00 0.00 C ATOM 310 O GLU A 32 15.491 10.798 6.895 1.00 0.00 O ATOM 311 CB GLU A 32 12.304 10.813 5.156 1.00 0.00 C ATOM 312 CG GLU A 32 11.786 11.420 3.852 1.00 0.00 C ATOM 313 CD GLU A 32 12.094 12.913 3.817 1.00 0.00 C ATOM 314 OE1 GLU A 32 12.296 13.480 4.878 1.00 0.00 O ATOM 315 OE2 GLU A 32 12.121 13.468 2.730 1.00 0.00 O ATOM 0 H GLU A 32 13.733 9.035 4.116 1.00 0.00 H new ATOM 0 HA GLU A 32 14.189 11.820 4.872 1.00 0.00 H new ATOM 0 HB2 GLU A 32 11.948 9.787 5.255 1.00 0.00 H new ATOM 0 HB3 GLU A 32 11.911 11.370 6.007 1.00 0.00 H new ATOM 0 HG2 GLU A 32 12.250 10.924 3.000 1.00 0.00 H new ATOM 0 HG3 GLU A 32 10.711 11.259 3.767 1.00 0.00 H new ATOM 322 N ASP A 33 13.427 10.077 7.423 1.00 0.00 N ATOM 323 CA ASP A 33 13.791 9.781 8.793 1.00 0.00 C ATOM 324 C ASP A 33 13.659 8.294 9.072 1.00 0.00 C ATOM 325 O ASP A 33 12.559 7.785 9.292 1.00 0.00 O ATOM 326 CB ASP A 33 12.902 10.565 9.756 1.00 0.00 C ATOM 327 CG ASP A 33 13.288 12.040 9.734 1.00 0.00 C ATOM 328 OD1 ASP A 33 14.381 12.338 9.283 1.00 0.00 O ATOM 329 OD2 ASP A 33 12.484 12.848 10.167 1.00 0.00 O ATOM 0 H ASP A 33 12.456 9.878 7.183 1.00 0.00 H new ATOM 0 HA ASP A 33 14.830 10.076 8.942 1.00 0.00 H new ATOM 0 HB2 ASP A 33 11.855 10.450 9.474 1.00 0.00 H new ATOM 0 HB3 ASP A 33 13.006 10.168 10.766 1.00 0.00 H new ATOM 334 N LYS A 34 14.789 7.610 9.071 1.00 0.00 N ATOM 335 CA LYS A 34 14.799 6.177 9.336 1.00 0.00 C ATOM 336 C LYS A 34 14.273 5.899 10.742 1.00 0.00 C ATOM 337 O LYS A 34 13.561 4.922 10.960 1.00 0.00 O ATOM 338 CB LYS A 34 16.214 5.612 9.193 1.00 0.00 C ATOM 339 CG LYS A 34 16.635 5.647 7.722 1.00 0.00 C ATOM 340 CD LYS A 34 18.039 5.055 7.577 1.00 0.00 C ATOM 341 CE LYS A 34 18.458 5.087 6.105 1.00 0.00 C ATOM 342 NZ LYS A 34 19.828 4.516 5.963 1.00 0.00 N ATOM 0 H LYS A 34 15.707 8.017 8.891 1.00 0.00 H new ATOM 0 HA LYS A 34 14.152 5.689 8.607 1.00 0.00 H new ATOM 0 HB2 LYS A 34 16.911 6.194 9.795 1.00 0.00 H new ATOM 0 HB3 LYS A 34 16.247 4.589 9.567 1.00 0.00 H new ATOM 0 HG2 LYS A 34 15.926 5.082 7.117 1.00 0.00 H new ATOM 0 HG3 LYS A 34 16.622 6.673 7.354 1.00 0.00 H new ATOM 0 HD2 LYS A 34 18.748 5.622 8.180 1.00 0.00 H new ATOM 0 HD3 LYS A 34 18.053 4.030 7.948 1.00 0.00 H new ATOM 0 HE2 LYS A 34 17.751 4.517 5.503 1.00 0.00 H new ATOM 0 HE3 LYS A 34 18.440 6.111 5.733 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 20.111 4.538 4.963 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 20.498 5.078 6.525 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 19.831 3.533 6.302 1.00 0.00 H new ATOM 356 N ARG A 35 14.632 6.766 11.687 1.00 0.00 N ATOM 357 CA ARG A 35 14.196 6.615 13.076 1.00 0.00 C ATOM 358 C ARG A 35 12.697 6.881 13.218 1.00 0.00 C ATOM 359 O ARG A 35 12.078 6.502 14.210 1.00 0.00 O ATOM 360 CB ARG A 35 14.953 7.600 13.961 1.00 0.00 C ATOM 361 CG ARG A 35 14.619 9.031 13.535 1.00 0.00 C ATOM 362 CD ARG A 35 15.339 9.997 14.460 1.00 0.00 C ATOM 363 NE ARG A 35 15.028 11.375 14.105 1.00 0.00 N ATOM 364 CZ ARG A 35 15.754 12.033 13.210 1.00 0.00 C ATOM 365 NH1 ARG A 35 16.772 11.450 12.638 1.00 0.00 N ATOM 366 NH2 ARG A 35 15.453 13.265 12.906 1.00 0.00 N ATOM 0 H ARG A 35 15.223 7.580 11.518 1.00 0.00 H new ATOM 0 HA ARG A 35 14.403 5.590 13.383 1.00 0.00 H new ATOM 0 HB2 ARG A 35 14.683 7.448 15.006 1.00 0.00 H new ATOM 0 HB3 ARG A 35 16.026 7.427 13.881 1.00 0.00 H new ATOM 0 HG2 ARG A 35 14.925 9.199 12.502 1.00 0.00 H new ATOM 0 HG3 ARG A 35 13.543 9.197 13.580 1.00 0.00 H new ATOM 0 HD2 ARG A 35 15.046 9.807 15.493 1.00 0.00 H new ATOM 0 HD3 ARG A 35 16.415 9.834 14.399 1.00 0.00 H new ATOM 0 HE ARG A 35 14.239 11.842 14.552 1.00 0.00 H new ATOM 0 HH11 ARG A 35 17.010 10.488 12.879 1.00 0.00 H new ATOM 0 HH12 ARG A 35 17.329 11.957 11.950 1.00 0.00 H new ATOM 0 HH21 ARG A 35 14.660 13.722 13.356 1.00 0.00 H new ATOM 0 HH22 ARG A 35 16.011 13.771 12.218 1.00 0.00 H new ATOM 380 N LYS A 36 12.130 7.547 12.227 1.00 0.00 N ATOM 381 CA LYS A 36 10.714 7.883 12.238 1.00 0.00 C ATOM 382 C LYS A 36 10.074 7.529 10.894 1.00 0.00 C ATOM 383 O LYS A 36 9.948 8.379 10.014 1.00 0.00 O ATOM 384 CB LYS A 36 10.532 9.375 12.516 1.00 0.00 C ATOM 385 CG LYS A 36 10.033 9.557 13.950 1.00 0.00 C ATOM 386 CD LYS A 36 9.827 11.044 14.236 1.00 0.00 C ATOM 387 CE LYS A 36 11.169 11.773 14.144 1.00 0.00 C ATOM 388 NZ LYS A 36 11.210 12.864 15.158 1.00 0.00 N ATOM 0 H LYS A 36 12.631 7.868 11.399 1.00 0.00 H new ATOM 0 HA LYS A 36 10.227 7.308 13.026 1.00 0.00 H new ATOM 0 HB2 LYS A 36 11.476 9.902 12.376 1.00 0.00 H new ATOM 0 HB3 LYS A 36 9.820 9.805 11.812 1.00 0.00 H new ATOM 0 HG2 LYS A 36 9.097 9.016 14.092 1.00 0.00 H new ATOM 0 HG3 LYS A 36 10.753 9.138 14.652 1.00 0.00 H new ATOM 0 HD2 LYS A 36 9.121 11.468 13.522 1.00 0.00 H new ATOM 0 HD3 LYS A 36 9.396 11.178 15.228 1.00 0.00 H new ATOM 0 HE2 LYS A 36 11.988 11.074 14.313 1.00 0.00 H new ATOM 0 HE3 LYS A 36 11.303 12.186 13.144 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 12.122 13.361 15.097 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 10.437 13.536 14.977 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 11.100 12.458 16.109 1.00 0.00 H new ATOM 402 N PRO A 37 9.685 6.295 10.716 1.00 0.00 N ATOM 403 CA PRO A 37 9.063 5.814 9.449 1.00 0.00 C ATOM 404 C PRO A 37 7.631 6.309 9.274 1.00 0.00 C ATOM 405 O PRO A 37 7.006 6.783 10.223 1.00 0.00 O ATOM 406 CB PRO A 37 9.112 4.295 9.581 1.00 0.00 C ATOM 407 CG PRO A 37 9.060 4.046 11.046 1.00 0.00 C ATOM 408 CD PRO A 37 9.787 5.212 11.705 1.00 0.00 C ATOM 0 HA PRO A 37 9.587 6.187 8.569 1.00 0.00 H new ATOM 0 HB2 PRO A 37 8.273 3.825 9.069 1.00 0.00 H new ATOM 0 HB3 PRO A 37 10.022 3.888 9.141 1.00 0.00 H new ATOM 0 HG2 PRO A 37 8.029 3.985 11.393 1.00 0.00 H new ATOM 0 HG3 PRO A 37 9.538 3.099 11.296 1.00 0.00 H new ATOM 0 HD2 PRO A 37 9.322 5.490 12.651 1.00 0.00 H new ATOM 0 HD3 PRO A 37 10.826 4.964 11.921 1.00 0.00 H new ATOM 416 N TYR A 38 7.127 6.207 8.051 1.00 0.00 N ATOM 417 CA TYR A 38 5.774 6.656 7.750 1.00 0.00 C ATOM 418 C TYR A 38 4.807 5.472 7.766 1.00 0.00 C ATOM 419 O TYR A 38 5.226 4.314 7.729 1.00 0.00 O ATOM 420 CB TYR A 38 5.756 7.326 6.379 1.00 0.00 C ATOM 421 CG TYR A 38 6.723 8.481 6.389 1.00 0.00 C ATOM 422 CD1 TYR A 38 8.079 8.246 6.149 1.00 0.00 C ATOM 423 CD2 TYR A 38 6.266 9.781 6.628 1.00 0.00 C ATOM 424 CE1 TYR A 38 8.988 9.305 6.150 1.00 0.00 C ATOM 425 CE2 TYR A 38 7.177 10.849 6.632 1.00 0.00 C ATOM 426 CZ TYR A 38 8.539 10.610 6.393 1.00 0.00 C ATOM 427 OH TYR A 38 9.438 11.659 6.397 1.00 0.00 O ATOM 0 H TYR A 38 7.632 5.819 7.254 1.00 0.00 H new ATOM 0 HA TYR A 38 5.458 7.372 8.508 1.00 0.00 H new ATOM 0 HB2 TYR A 38 6.032 6.610 5.605 1.00 0.00 H new ATOM 0 HB3 TYR A 38 4.751 7.677 6.144 1.00 0.00 H new ATOM 0 HD1 TYR A 38 8.425 7.240 5.962 1.00 0.00 H new ATOM 0 HD2 TYR A 38 5.217 9.962 6.809 1.00 0.00 H new ATOM 0 HE1 TYR A 38 10.035 9.119 5.964 1.00 0.00 H new ATOM 0 HE2 TYR A 38 6.830 11.854 6.819 1.00 0.00 H new ATOM 0 HH TYR A 38 8.963 12.496 6.580 1.00 0.00 H new ATOM 437 N SER A 39 3.515 5.770 7.817 1.00 0.00 N ATOM 438 CA SER A 39 2.494 4.726 7.838 1.00 0.00 C ATOM 439 C SER A 39 1.729 4.746 6.528 1.00 0.00 C ATOM 440 O SER A 39 1.431 5.818 6.019 1.00 0.00 O ATOM 441 CB SER A 39 1.530 4.957 9.003 1.00 0.00 C ATOM 442 OG SER A 39 1.109 6.317 8.999 1.00 0.00 O ATOM 0 H SER A 39 3.148 6.721 7.845 1.00 0.00 H new ATOM 0 HA SER A 39 2.974 3.756 7.966 1.00 0.00 H new ATOM 0 HB2 SER A 39 0.668 4.297 8.914 1.00 0.00 H new ATOM 0 HB3 SER A 39 2.018 4.718 9.948 1.00 0.00 H new ATOM 0 HG SER A 39 0.490 6.470 9.743 1.00 0.00 H new ATOM 448 N ASP A 40 1.427 3.561 5.990 1.00 0.00 N ATOM 449 CA ASP A 40 0.713 3.449 4.724 1.00 0.00 C ATOM 450 C ASP A 40 -0.062 4.728 4.412 1.00 0.00 C ATOM 451 O ASP A 40 0.019 5.254 3.305 1.00 0.00 O ATOM 452 CB ASP A 40 -0.239 2.258 4.782 1.00 0.00 C ATOM 453 CG ASP A 40 -0.970 2.237 6.118 1.00 0.00 C ATOM 454 OD1 ASP A 40 -1.094 3.290 6.721 1.00 0.00 O ATOM 455 OD2 ASP A 40 -1.391 1.166 6.522 1.00 0.00 O ATOM 0 H ASP A 40 1.668 2.666 6.416 1.00 0.00 H new ATOM 0 HA ASP A 40 1.441 3.298 3.927 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -0.959 2.318 3.966 1.00 0.00 H new ATOM 0 HB3 ASP A 40 0.318 1.331 4.649 1.00 0.00 H new ATOM 460 N GLN A 41 -0.811 5.223 5.395 1.00 0.00 N ATOM 461 CA GLN A 41 -1.596 6.438 5.219 1.00 0.00 C ATOM 462 C GLN A 41 -0.709 7.659 4.987 1.00 0.00 C ATOM 463 O GLN A 41 -0.936 8.429 4.055 1.00 0.00 O ATOM 464 CB GLN A 41 -2.460 6.669 6.465 1.00 0.00 C ATOM 465 CG GLN A 41 -3.099 8.057 6.400 1.00 0.00 C ATOM 466 CD GLN A 41 -3.820 8.234 5.070 1.00 0.00 C ATOM 467 OE1 GLN A 41 -4.837 7.587 4.822 1.00 0.00 O ATOM 468 NE2 GLN A 41 -3.345 9.073 4.191 1.00 0.00 N ATOM 0 H GLN A 41 -0.889 4.800 6.320 1.00 0.00 H new ATOM 0 HA GLN A 41 -2.224 6.307 4.338 1.00 0.00 H new ATOM 0 HB2 GLN A 41 -3.234 5.904 6.529 1.00 0.00 H new ATOM 0 HB3 GLN A 41 -1.850 6.581 7.364 1.00 0.00 H new ATOM 0 HG2 GLN A 41 -3.802 8.182 7.224 1.00 0.00 H new ATOM 0 HG3 GLN A 41 -2.334 8.825 6.514 1.00 0.00 H new ATOM 0 HE21 GLN A 41 -2.502 9.608 4.400 1.00 0.00 H new ATOM 0 HE22 GLN A 41 -3.817 9.194 3.295 1.00 0.00 H new ATOM 477 N GLU A 42 0.285 7.846 5.847 1.00 0.00 N ATOM 478 CA GLU A 42 1.167 8.993 5.727 1.00 0.00 C ATOM 479 C GLU A 42 1.969 8.938 4.438 1.00 0.00 C ATOM 480 O GLU A 42 2.108 9.940 3.744 1.00 0.00 O ATOM 481 CB GLU A 42 2.133 9.021 6.906 1.00 0.00 C ATOM 482 CG GLU A 42 1.375 9.269 8.212 1.00 0.00 C ATOM 483 CD GLU A 42 0.760 10.664 8.201 1.00 0.00 C ATOM 484 OE1 GLU A 42 -0.155 10.891 8.975 1.00 0.00 O ATOM 485 OE2 GLU A 42 1.216 11.485 7.422 1.00 0.00 O ATOM 0 H GLU A 42 0.497 7.223 6.627 1.00 0.00 H new ATOM 0 HA GLU A 42 0.550 9.892 5.719 1.00 0.00 H new ATOM 0 HB2 GLU A 42 2.672 8.075 6.965 1.00 0.00 H new ATOM 0 HB3 GLU A 42 2.877 9.803 6.756 1.00 0.00 H new ATOM 0 HG2 GLU A 42 0.594 8.519 8.337 1.00 0.00 H new ATOM 0 HG3 GLU A 42 2.052 9.168 9.060 1.00 0.00 H new ATOM 492 N ILE A 43 2.487 7.760 4.127 1.00 0.00 N ATOM 493 CA ILE A 43 3.282 7.579 2.920 1.00 0.00 C ATOM 494 C ILE A 43 2.427 7.891 1.725 1.00 0.00 C ATOM 495 O ILE A 43 2.869 8.524 0.769 1.00 0.00 O ATOM 496 CB ILE A 43 3.799 6.142 2.803 1.00 0.00 C ATOM 497 CG1 ILE A 43 3.596 5.416 4.128 1.00 0.00 C ATOM 498 CG2 ILE A 43 5.289 6.166 2.458 1.00 0.00 C ATOM 499 CD1 ILE A 43 4.482 4.173 4.194 1.00 0.00 C ATOM 0 H ILE A 43 2.373 6.917 4.690 1.00 0.00 H new ATOM 0 HA ILE A 43 4.141 8.249 2.968 1.00 0.00 H new ATOM 0 HB ILE A 43 3.250 5.621 2.018 1.00 0.00 H new ATOM 0 HG12 ILE A 43 3.833 6.084 4.956 1.00 0.00 H new ATOM 0 HG13 ILE A 43 2.550 5.131 4.238 1.00 0.00 H new ATOM 0 HG21 ILE A 43 5.660 5.144 2.374 1.00 0.00 H new ATOM 0 HG22 ILE A 43 5.435 6.684 1.510 1.00 0.00 H new ATOM 0 HG23 ILE A 43 5.836 6.687 3.244 1.00 0.00 H new ATOM 0 HD11 ILE A 43 4.326 3.665 5.146 1.00 0.00 H new ATOM 0 HD12 ILE A 43 4.225 3.499 3.377 1.00 0.00 H new ATOM 0 HD13 ILE A 43 5.528 4.467 4.107 1.00 0.00 H new ATOM 511 N ALA A 44 1.191 7.449 1.797 1.00 0.00 N ATOM 512 CA ALA A 44 0.252 7.693 0.707 1.00 0.00 C ATOM 513 C ALA A 44 -0.033 9.186 0.582 1.00 0.00 C ATOM 514 O ALA A 44 -0.240 9.701 -0.518 1.00 0.00 O ATOM 515 CB ALA A 44 -1.056 6.930 0.932 1.00 0.00 C ATOM 0 H ALA A 44 0.809 6.925 2.584 1.00 0.00 H new ATOM 0 HA ALA A 44 0.705 7.336 -0.218 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -1.739 7.128 0.106 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -0.849 5.861 0.984 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -1.512 7.257 1.867 1.00 0.00 H new ATOM 521 N ASN A 45 -0.060 9.872 1.721 1.00 0.00 N ATOM 522 CA ASN A 45 -0.344 11.308 1.729 1.00 0.00 C ATOM 523 C ASN A 45 0.779 12.117 1.088 1.00 0.00 C ATOM 524 O ASN A 45 0.535 12.958 0.228 1.00 0.00 O ATOM 525 CB ASN A 45 -0.552 11.784 3.166 1.00 0.00 C ATOM 526 CG ASN A 45 -0.816 13.287 3.184 1.00 0.00 C ATOM 527 OD1 ASN A 45 -1.606 13.790 2.383 1.00 0.00 O ATOM 528 ND2 ASN A 45 -0.199 14.040 4.053 1.00 0.00 N ATOM 0 H ASN A 45 0.109 9.465 2.641 1.00 0.00 H new ATOM 0 HA ASN A 45 -1.249 11.466 1.142 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -1.391 11.253 3.616 1.00 0.00 H new ATOM 0 HB3 ASN A 45 0.329 11.554 3.765 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -0.371 15.045 4.069 1.00 0.00 H new ATOM 0 HD22 ASN A 45 0.455 13.623 4.716 1.00 0.00 H new ATOM 535 N ILE A 46 2.001 11.860 1.512 1.00 0.00 N ATOM 536 CA ILE A 46 3.156 12.571 0.977 1.00 0.00 C ATOM 537 C ILE A 46 3.336 12.235 -0.499 1.00 0.00 C ATOM 538 O ILE A 46 3.664 13.098 -1.314 1.00 0.00 O ATOM 539 CB ILE A 46 4.408 12.196 1.765 1.00 0.00 C ATOM 540 CG1 ILE A 46 4.149 12.414 3.259 1.00 0.00 C ATOM 541 CG2 ILE A 46 5.568 13.090 1.334 1.00 0.00 C ATOM 542 CD1 ILE A 46 4.705 11.230 4.036 1.00 0.00 C ATOM 0 H ILE A 46 2.224 11.165 2.225 1.00 0.00 H new ATOM 0 HA ILE A 46 2.991 13.644 1.073 1.00 0.00 H new ATOM 0 HB ILE A 46 4.654 11.151 1.575 1.00 0.00 H new ATOM 0 HG12 ILE A 46 4.621 13.338 3.592 1.00 0.00 H new ATOM 0 HG13 ILE A 46 3.080 12.518 3.445 1.00 0.00 H new ATOM 0 HG21 ILE A 46 6.462 12.822 1.897 1.00 0.00 H new ATOM 0 HG22 ILE A 46 5.755 12.955 0.269 1.00 0.00 H new ATOM 0 HG23 ILE A 46 5.316 14.132 1.528 1.00 0.00 H new ATOM 0 HD11 ILE A 46 4.525 11.377 5.101 1.00 0.00 H new ATOM 0 HD12 ILE A 46 4.212 10.315 3.707 1.00 0.00 H new ATOM 0 HD13 ILE A 46 5.777 11.149 3.857 1.00 0.00 H new ATOM 554 N LEU A 47 3.113 10.970 -0.829 1.00 0.00 N ATOM 555 CA LEU A 47 3.242 10.498 -2.198 1.00 0.00 C ATOM 556 C LEU A 47 2.277 11.235 -3.111 1.00 0.00 C ATOM 557 O LEU A 47 2.532 11.384 -4.305 1.00 0.00 O ATOM 558 CB LEU A 47 2.974 8.994 -2.254 1.00 0.00 C ATOM 559 CG LEU A 47 4.295 8.213 -2.177 1.00 0.00 C ATOM 560 CD1 LEU A 47 5.226 8.816 -1.120 1.00 0.00 C ATOM 561 CD2 LEU A 47 3.994 6.760 -1.812 1.00 0.00 C ATOM 0 H LEU A 47 2.840 10.249 -0.161 1.00 0.00 H new ATOM 0 HA LEU A 47 4.258 10.695 -2.541 1.00 0.00 H new ATOM 0 HB2 LEU A 47 2.323 8.703 -1.430 1.00 0.00 H new ATOM 0 HB3 LEU A 47 2.450 8.745 -3.177 1.00 0.00 H new ATOM 0 HG LEU A 47 4.790 8.267 -3.146 1.00 0.00 H new ATOM 0 HD11 LEU A 47 6.154 8.246 -1.085 1.00 0.00 H new ATOM 0 HD12 LEU A 47 5.446 9.852 -1.378 1.00 0.00 H new ATOM 0 HD13 LEU A 47 4.741 8.780 -0.145 1.00 0.00 H new ATOM 0 HD21 LEU A 47 4.926 6.198 -1.755 1.00 0.00 H new ATOM 0 HD22 LEU A 47 3.490 6.724 -0.846 1.00 0.00 H new ATOM 0 HD23 LEU A 47 3.351 6.319 -2.574 1.00 0.00 H new ATOM 573 N LYS A 48 1.172 11.699 -2.548 1.00 0.00 N ATOM 574 CA LYS A 48 0.191 12.426 -3.343 1.00 0.00 C ATOM 575 C LYS A 48 0.602 13.889 -3.499 1.00 0.00 C ATOM 576 O LYS A 48 -0.008 14.633 -4.268 1.00 0.00 O ATOM 577 CB LYS A 48 -1.183 12.336 -2.671 1.00 0.00 C ATOM 578 CG LYS A 48 -1.522 13.661 -1.977 1.00 0.00 C ATOM 579 CD LYS A 48 -2.767 13.471 -1.119 1.00 0.00 C ATOM 580 CE LYS A 48 -3.096 14.785 -0.405 1.00 0.00 C ATOM 581 NZ LYS A 48 -4.306 14.600 0.444 1.00 0.00 N ATOM 0 H LYS A 48 0.933 11.589 -1.562 1.00 0.00 H new ATOM 0 HA LYS A 48 0.140 11.976 -4.335 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -1.945 12.101 -3.415 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -1.187 11.525 -1.943 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -0.685 13.986 -1.359 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -1.692 14.441 -2.719 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -3.607 13.162 -1.741 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -2.602 12.679 -0.389 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -2.252 15.098 0.210 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -3.269 15.575 -1.136 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -4.530 15.492 0.929 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -5.110 14.320 -0.154 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -4.125 13.858 1.150 1.00 0.00 H new ATOM 595 N GLU A 49 1.628 14.303 -2.757 1.00 0.00 N ATOM 596 CA GLU A 49 2.085 15.686 -2.821 1.00 0.00 C ATOM 597 C GLU A 49 3.172 15.854 -3.876 1.00 0.00 C ATOM 598 O GLU A 49 3.530 16.977 -4.235 1.00 0.00 O ATOM 599 CB GLU A 49 2.626 16.114 -1.455 1.00 0.00 C ATOM 600 CG GLU A 49 1.477 16.147 -0.442 1.00 0.00 C ATOM 601 CD GLU A 49 2.008 16.512 0.941 1.00 0.00 C ATOM 602 OE1 GLU A 49 1.207 16.600 1.855 1.00 0.00 O ATOM 603 OE2 GLU A 49 3.208 16.695 1.064 1.00 0.00 O ATOM 0 H GLU A 49 2.151 13.709 -2.114 1.00 0.00 H new ATOM 0 HA GLU A 49 1.238 16.314 -3.096 1.00 0.00 H new ATOM 0 HB2 GLU A 49 3.398 15.420 -1.123 1.00 0.00 H new ATOM 0 HB3 GLU A 49 3.091 17.097 -1.527 1.00 0.00 H new ATOM 0 HG2 GLU A 49 0.726 16.873 -0.755 1.00 0.00 H new ATOM 0 HG3 GLU A 49 0.985 15.175 -0.406 1.00 0.00 H new ATOM 610 N LYS A 50 3.713 14.740 -4.354 1.00 0.00 N ATOM 611 CA LYS A 50 4.779 14.794 -5.349 1.00 0.00 C ATOM 612 C LYS A 50 4.223 14.563 -6.739 1.00 0.00 C ATOM 613 O LYS A 50 4.350 15.412 -7.621 1.00 0.00 O ATOM 614 CB LYS A 50 5.831 13.728 -5.044 1.00 0.00 C ATOM 615 CG LYS A 50 5.765 13.390 -3.560 1.00 0.00 C ATOM 616 CD LYS A 50 7.143 12.994 -3.043 1.00 0.00 C ATOM 617 CE LYS A 50 7.038 12.739 -1.547 1.00 0.00 C ATOM 618 NZ LYS A 50 8.381 12.385 -1.005 1.00 0.00 N ATOM 0 H LYS A 50 3.436 13.799 -4.074 1.00 0.00 H new ATOM 0 HA LYS A 50 5.235 15.783 -5.309 1.00 0.00 H new ATOM 0 HB2 LYS A 50 5.650 12.836 -5.644 1.00 0.00 H new ATOM 0 HB3 LYS A 50 6.825 14.092 -5.305 1.00 0.00 H new ATOM 0 HG2 LYS A 50 5.393 14.249 -3.001 1.00 0.00 H new ATOM 0 HG3 LYS A 50 5.060 12.574 -3.397 1.00 0.00 H new ATOM 0 HD2 LYS A 50 7.499 12.101 -3.556 1.00 0.00 H new ATOM 0 HD3 LYS A 50 7.865 13.785 -3.243 1.00 0.00 H new ATOM 0 HE2 LYS A 50 6.653 13.625 -1.043 1.00 0.00 H new ATOM 0 HE3 LYS A 50 6.332 11.931 -1.354 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 8.308 12.211 0.018 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 8.731 11.528 -1.478 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 9.042 13.169 -1.176 1.00 0.00 H new ATOM 632 N GLY A 51 3.604 13.407 -6.928 1.00 0.00 N ATOM 633 CA GLY A 51 3.031 13.085 -8.231 1.00 0.00 C ATOM 634 C GLY A 51 2.726 11.600 -8.364 1.00 0.00 C ATOM 635 O GLY A 51 2.806 11.040 -9.458 1.00 0.00 O ATOM 0 H GLY A 51 3.486 12.688 -6.214 1.00 0.00 H new ATOM 0 HA2 GLY A 51 2.116 13.658 -8.377 1.00 0.00 H new ATOM 0 HA3 GLY A 51 3.724 13.385 -9.017 1.00 0.00 H new ATOM 639 N PHE A 52 2.371 10.968 -7.255 1.00 0.00 N ATOM 640 CA PHE A 52 2.051 9.550 -7.281 1.00 0.00 C ATOM 641 C PHE A 52 0.558 9.343 -7.056 1.00 0.00 C ATOM 642 O PHE A 52 0.013 8.295 -7.402 1.00 0.00 O ATOM 643 CB PHE A 52 2.841 8.813 -6.202 1.00 0.00 C ATOM 644 CG PHE A 52 4.321 9.007 -6.421 1.00 0.00 C ATOM 645 CD1 PHE A 52 4.974 8.326 -7.457 1.00 0.00 C ATOM 646 CD2 PHE A 52 5.042 9.876 -5.594 1.00 0.00 C ATOM 647 CE1 PHE A 52 6.342 8.514 -7.666 1.00 0.00 C ATOM 648 CE2 PHE A 52 6.414 10.060 -5.807 1.00 0.00 C ATOM 649 CZ PHE A 52 7.062 9.382 -6.843 1.00 0.00 C ATOM 0 H PHE A 52 2.298 11.408 -6.338 1.00 0.00 H new ATOM 0 HA PHE A 52 2.322 9.150 -8.258 1.00 0.00 H new ATOM 0 HB2 PHE A 52 2.559 9.184 -5.217 1.00 0.00 H new ATOM 0 HB3 PHE A 52 2.598 7.751 -6.224 1.00 0.00 H new ATOM 0 HD1 PHE A 52 4.418 7.655 -8.095 1.00 0.00 H new ATOM 0 HD2 PHE A 52 4.542 10.403 -4.795 1.00 0.00 H new ATOM 0 HE1 PHE A 52 6.843 7.988 -8.465 1.00 0.00 H new ATOM 0 HE2 PHE A 52 6.973 10.728 -5.169 1.00 0.00 H new ATOM 0 HZ PHE A 52 8.119 9.529 -7.007 1.00 0.00 H new ATOM 659 N LYS A 53 -0.093 10.356 -6.480 1.00 0.00 N ATOM 660 CA LYS A 53 -1.530 10.297 -6.211 1.00 0.00 C ATOM 661 C LYS A 53 -1.976 8.859 -5.977 1.00 0.00 C ATOM 662 O LYS A 53 -3.028 8.434 -6.455 1.00 0.00 O ATOM 663 CB LYS A 53 -2.310 10.897 -7.383 1.00 0.00 C ATOM 664 CG LYS A 53 -1.583 10.590 -8.693 1.00 0.00 C ATOM 665 CD LYS A 53 -2.477 10.975 -9.872 1.00 0.00 C ATOM 666 CE LYS A 53 -3.404 9.804 -10.204 1.00 0.00 C ATOM 667 NZ LYS A 53 -4.628 10.315 -10.884 1.00 0.00 N ATOM 0 H LYS A 53 0.353 11.227 -6.191 1.00 0.00 H new ATOM 0 HA LYS A 53 -1.733 10.876 -5.310 1.00 0.00 H new ATOM 0 HB2 LYS A 53 -3.319 10.486 -7.410 1.00 0.00 H new ATOM 0 HB3 LYS A 53 -2.409 11.975 -7.254 1.00 0.00 H new ATOM 0 HG2 LYS A 53 -0.644 11.142 -8.739 1.00 0.00 H new ATOM 0 HG3 LYS A 53 -1.333 9.530 -8.743 1.00 0.00 H new ATOM 0 HD2 LYS A 53 -3.064 11.860 -9.625 1.00 0.00 H new ATOM 0 HD3 LYS A 53 -1.867 11.228 -10.739 1.00 0.00 H new ATOM 0 HE2 LYS A 53 -2.889 9.090 -10.847 1.00 0.00 H new ATOM 0 HE3 LYS A 53 -3.677 9.273 -9.292 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 -5.258 9.519 -11.110 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 -5.122 10.980 -10.256 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 -4.359 10.803 -11.762 1.00 0.00 H new ATOM 681 N VAL A 54 -1.160 8.111 -5.250 1.00 0.00 N ATOM 682 CA VAL A 54 -1.473 6.715 -4.976 1.00 0.00 C ATOM 683 C VAL A 54 -2.250 6.572 -3.671 1.00 0.00 C ATOM 684 O VAL A 54 -1.939 7.215 -2.669 1.00 0.00 O ATOM 685 CB VAL A 54 -0.179 5.901 -4.921 1.00 0.00 C ATOM 686 CG1 VAL A 54 0.736 6.454 -3.832 1.00 0.00 C ATOM 687 CG2 VAL A 54 -0.483 4.421 -4.638 1.00 0.00 C ATOM 0 H VAL A 54 -0.285 8.441 -4.843 1.00 0.00 H new ATOM 0 HA VAL A 54 -2.103 6.335 -5.780 1.00 0.00 H new ATOM 0 HB VAL A 54 0.319 5.978 -5.888 1.00 0.00 H new ATOM 0 HG11 VAL A 54 1.656 5.870 -3.798 1.00 0.00 H new ATOM 0 HG12 VAL A 54 0.975 7.495 -4.051 1.00 0.00 H new ATOM 0 HG13 VAL A 54 0.232 6.393 -2.868 1.00 0.00 H new ATOM 0 HG21 VAL A 54 0.450 3.858 -4.603 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -0.997 4.332 -3.681 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -1.118 4.022 -5.429 1.00 0.00 H new ATOM 697 N ALA A 55 -3.266 5.719 -3.711 1.00 0.00 N ATOM 698 CA ALA A 55 -4.111 5.469 -2.553 1.00 0.00 C ATOM 699 C ALA A 55 -3.396 4.595 -1.525 1.00 0.00 C ATOM 700 O ALA A 55 -2.436 3.875 -1.838 1.00 0.00 O ATOM 701 CB ALA A 55 -5.408 4.788 -2.994 1.00 0.00 C ATOM 0 H ALA A 55 -3.525 5.185 -4.541 1.00 0.00 H new ATOM 0 HA ALA A 55 -4.339 6.428 -2.087 1.00 0.00 H new ATOM 0 HB1 ALA A 55 -6.036 4.603 -2.123 1.00 0.00 H new ATOM 0 HB2 ALA A 55 -5.938 5.434 -3.694 1.00 0.00 H new ATOM 0 HB3 ALA A 55 -5.175 3.841 -3.480 1.00 0.00 H new ATOM 707 N ARG A 56 -3.873 4.676 -0.293 1.00 0.00 N ATOM 708 CA ARG A 56 -3.290 3.915 0.798 1.00 0.00 C ATOM 709 C ARG A 56 -3.462 2.422 0.562 1.00 0.00 C ATOM 710 O ARG A 56 -2.746 1.609 1.135 1.00 0.00 O ATOM 711 CB ARG A 56 -3.976 4.285 2.113 1.00 0.00 C ATOM 712 CG ARG A 56 -3.123 3.801 3.284 1.00 0.00 C ATOM 713 CD ARG A 56 -3.833 4.097 4.601 1.00 0.00 C ATOM 714 NE ARG A 56 -4.989 3.224 4.763 1.00 0.00 N ATOM 715 CZ ARG A 56 -5.986 3.554 5.575 1.00 0.00 C ATOM 716 NH1 ARG A 56 -5.953 4.689 6.216 1.00 0.00 N ATOM 717 NH2 ARG A 56 -6.998 2.745 5.730 1.00 0.00 N ATOM 0 H ARG A 56 -4.663 5.262 -0.024 1.00 0.00 H new ATOM 0 HA ARG A 56 -2.227 4.153 0.849 1.00 0.00 H new ATOM 0 HB2 ARG A 56 -4.115 5.364 2.172 1.00 0.00 H new ATOM 0 HB3 ARG A 56 -4.967 3.833 2.159 1.00 0.00 H new ATOM 0 HG2 ARG A 56 -2.939 2.731 3.193 1.00 0.00 H new ATOM 0 HG3 ARG A 56 -2.151 4.295 3.266 1.00 0.00 H new ATOM 0 HD2 ARG A 56 -3.143 3.956 5.433 1.00 0.00 H new ATOM 0 HD3 ARG A 56 -4.151 5.139 4.624 1.00 0.00 H new ATOM 0 HE ARG A 56 -5.033 2.347 4.245 1.00 0.00 H new ATOM 0 HH11 ARG A 56 -5.162 5.321 6.093 1.00 0.00 H new ATOM 0 HH12 ARG A 56 -6.718 4.945 6.840 1.00 0.00 H new ATOM 0 HH21 ARG A 56 -7.024 1.858 5.227 1.00 0.00 H new ATOM 0 HH22 ARG A 56 -7.763 3.000 6.354 1.00 0.00 H new ATOM 731 N ARG A 57 -4.434 2.073 -0.263 1.00 0.00 N ATOM 732 CA ARG A 57 -4.716 0.677 -0.553 1.00 0.00 C ATOM 733 C ARG A 57 -3.587 0.053 -1.355 1.00 0.00 C ATOM 734 O ARG A 57 -3.213 -1.098 -1.134 1.00 0.00 O ATOM 735 CB ARG A 57 -6.017 0.573 -1.346 1.00 0.00 C ATOM 736 CG ARG A 57 -6.696 -0.769 -1.050 1.00 0.00 C ATOM 737 CD ARG A 57 -7.438 -0.688 0.289 1.00 0.00 C ATOM 738 NE ARG A 57 -7.310 -1.947 1.017 1.00 0.00 N ATOM 739 CZ ARG A 57 -7.321 -1.980 2.347 1.00 0.00 C ATOM 740 NH1 ARG A 57 -7.451 -0.874 3.030 1.00 0.00 N ATOM 741 NH2 ARG A 57 -7.201 -3.119 2.972 1.00 0.00 N ATOM 0 H ARG A 57 -5.041 2.737 -0.744 1.00 0.00 H new ATOM 0 HA ARG A 57 -4.811 0.141 0.391 1.00 0.00 H new ATOM 0 HB2 ARG A 57 -6.682 1.395 -1.081 1.00 0.00 H new ATOM 0 HB3 ARG A 57 -5.812 0.660 -2.413 1.00 0.00 H new ATOM 0 HG2 ARG A 57 -7.394 -1.018 -1.849 1.00 0.00 H new ATOM 0 HG3 ARG A 57 -5.952 -1.565 -1.017 1.00 0.00 H new ATOM 0 HD2 ARG A 57 -7.034 0.129 0.887 1.00 0.00 H new ATOM 0 HD3 ARG A 57 -8.491 -0.466 0.116 1.00 0.00 H new ATOM 0 HE ARG A 57 -7.210 -2.818 0.496 1.00 0.00 H new ATOM 0 HH11 ARG A 57 -7.544 0.018 2.544 1.00 0.00 H new ATOM 0 HH12 ARG A 57 -7.459 -0.902 4.050 1.00 0.00 H new ATOM 0 HH21 ARG A 57 -7.099 -3.984 2.441 1.00 0.00 H new ATOM 0 HH22 ARG A 57 -7.209 -3.145 3.992 1.00 0.00 H new ATOM 755 N THR A 58 -3.067 0.816 -2.303 1.00 0.00 N ATOM 756 CA THR A 58 -2.009 0.339 -3.153 1.00 0.00 C ATOM 757 C THR A 58 -0.689 0.424 -2.425 1.00 0.00 C ATOM 758 O THR A 58 0.144 -0.479 -2.494 1.00 0.00 O ATOM 759 CB THR A 58 -1.957 1.192 -4.425 1.00 0.00 C ATOM 760 OG1 THR A 58 -3.277 1.523 -4.832 1.00 0.00 O ATOM 761 CG2 THR A 58 -1.281 0.416 -5.548 1.00 0.00 C ATOM 0 H THR A 58 -3.368 1.771 -2.497 1.00 0.00 H new ATOM 0 HA THR A 58 -2.199 -0.700 -3.420 1.00 0.00 H new ATOM 0 HB THR A 58 -1.391 2.099 -4.214 1.00 0.00 H new ATOM 0 HG1 THR A 58 -3.241 2.070 -5.644 1.00 0.00 H new ATOM 0 HG21 THR A 58 -1.249 1.031 -6.447 1.00 0.00 H new ATOM 0 HG22 THR A 58 -0.265 0.156 -5.250 1.00 0.00 H new ATOM 0 HG23 THR A 58 -1.844 -0.495 -5.751 1.00 0.00 H new ATOM 769 N VAL A 59 -0.503 1.541 -1.744 1.00 0.00 N ATOM 770 CA VAL A 59 0.729 1.773 -1.022 1.00 0.00 C ATOM 771 C VAL A 59 0.897 0.778 0.124 1.00 0.00 C ATOM 772 O VAL A 59 2.014 0.397 0.469 1.00 0.00 O ATOM 773 CB VAL A 59 0.756 3.201 -0.476 1.00 0.00 C ATOM 774 CG1 VAL A 59 0.250 3.218 0.968 1.00 0.00 C ATOM 775 CG2 VAL A 59 2.191 3.737 -0.520 1.00 0.00 C ATOM 0 H VAL A 59 -1.186 2.295 -1.678 1.00 0.00 H new ATOM 0 HA VAL A 59 1.557 1.634 -1.718 1.00 0.00 H new ATOM 0 HB VAL A 59 0.110 3.830 -1.089 1.00 0.00 H new ATOM 0 HG11 VAL A 59 0.272 4.239 1.349 1.00 0.00 H new ATOM 0 HG12 VAL A 59 -0.772 2.841 1.000 1.00 0.00 H new ATOM 0 HG13 VAL A 59 0.889 2.586 1.585 1.00 0.00 H new ATOM 0 HG21 VAL A 59 2.211 4.755 -0.131 1.00 0.00 H new ATOM 0 HG22 VAL A 59 2.835 3.103 0.089 1.00 0.00 H new ATOM 0 HG23 VAL A 59 2.549 3.735 -1.550 1.00 0.00 H new ATOM 785 N ALA A 60 -0.223 0.378 0.717 1.00 0.00 N ATOM 786 CA ALA A 60 -0.204 -0.556 1.836 1.00 0.00 C ATOM 787 C ALA A 60 0.152 -1.958 1.370 1.00 0.00 C ATOM 788 O ALA A 60 0.882 -2.687 2.036 1.00 0.00 O ATOM 789 CB ALA A 60 -1.575 -0.583 2.519 1.00 0.00 C ATOM 0 H ALA A 60 -1.155 0.686 0.441 1.00 0.00 H new ATOM 0 HA ALA A 60 0.554 -0.219 2.543 1.00 0.00 H new ATOM 0 HB1 ALA A 60 -1.552 -1.283 3.354 1.00 0.00 H new ATOM 0 HB2 ALA A 60 -1.817 0.414 2.888 1.00 0.00 H new ATOM 0 HB3 ALA A 60 -2.333 -0.898 1.802 1.00 0.00 H new ATOM 795 N LYS A 61 -0.386 -2.332 0.225 1.00 0.00 N ATOM 796 CA LYS A 61 -0.144 -3.652 -0.327 1.00 0.00 C ATOM 797 C LYS A 61 1.242 -3.743 -0.952 1.00 0.00 C ATOM 798 O LYS A 61 1.751 -4.836 -1.205 1.00 0.00 O ATOM 799 CB LYS A 61 -1.220 -3.946 -1.368 1.00 0.00 C ATOM 800 CG LYS A 61 -2.566 -4.120 -0.657 1.00 0.00 C ATOM 801 CD LYS A 61 -3.679 -4.323 -1.689 1.00 0.00 C ATOM 802 CE LYS A 61 -3.630 -5.756 -2.216 1.00 0.00 C ATOM 803 NZ LYS A 61 -4.858 -6.037 -3.013 1.00 0.00 N ATOM 0 H LYS A 61 -0.994 -1.740 -0.342 1.00 0.00 H new ATOM 0 HA LYS A 61 -0.187 -4.391 0.473 1.00 0.00 H new ATOM 0 HB2 LYS A 61 -1.278 -3.132 -2.090 1.00 0.00 H new ATOM 0 HB3 LYS A 61 -0.969 -4.849 -1.925 1.00 0.00 H new ATOM 0 HG2 LYS A 61 -2.523 -4.975 0.017 1.00 0.00 H new ATOM 0 HG3 LYS A 61 -2.780 -3.243 -0.046 1.00 0.00 H new ATOM 0 HD2 LYS A 61 -4.650 -4.124 -1.236 1.00 0.00 H new ATOM 0 HD3 LYS A 61 -3.560 -3.618 -2.511 1.00 0.00 H new ATOM 0 HE2 LYS A 61 -2.743 -5.897 -2.834 1.00 0.00 H new ATOM 0 HE3 LYS A 61 -3.555 -6.458 -1.385 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 -4.824 -7.013 -3.371 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 -5.697 -5.919 -2.411 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 -4.911 -5.376 -3.814 1.00 0.00 H new ATOM 817 N TYR A 62 1.847 -2.590 -1.206 1.00 0.00 N ATOM 818 CA TYR A 62 3.173 -2.547 -1.808 1.00 0.00 C ATOM 819 C TYR A 62 4.272 -2.595 -0.753 1.00 0.00 C ATOM 820 O TYR A 62 5.177 -3.423 -0.826 1.00 0.00 O ATOM 821 CB TYR A 62 3.298 -1.265 -2.623 1.00 0.00 C ATOM 822 CG TYR A 62 2.799 -1.506 -4.024 1.00 0.00 C ATOM 823 CD1 TYR A 62 3.388 -0.821 -5.089 1.00 0.00 C ATOM 824 CD2 TYR A 62 1.775 -2.437 -4.266 1.00 0.00 C ATOM 825 CE1 TYR A 62 2.957 -1.063 -6.398 1.00 0.00 C ATOM 826 CE2 TYR A 62 1.341 -2.673 -5.571 1.00 0.00 C ATOM 827 CZ TYR A 62 1.933 -1.991 -6.637 1.00 0.00 C ATOM 828 OH TYR A 62 1.509 -2.240 -7.923 1.00 0.00 O ATOM 0 H TYR A 62 1.443 -1.675 -1.005 1.00 0.00 H new ATOM 0 HA TYR A 62 3.293 -3.421 -2.448 1.00 0.00 H new ATOM 0 HB2 TYR A 62 2.723 -0.466 -2.154 1.00 0.00 H new ATOM 0 HB3 TYR A 62 4.337 -0.938 -2.648 1.00 0.00 H new ATOM 0 HD1 TYR A 62 4.175 -0.105 -4.902 1.00 0.00 H new ATOM 0 HD2 TYR A 62 1.324 -2.970 -3.442 1.00 0.00 H new ATOM 0 HE1 TYR A 62 3.412 -0.536 -7.223 1.00 0.00 H new ATOM 0 HE2 TYR A 62 0.548 -3.382 -5.757 1.00 0.00 H new ATOM 0 HH TYR A 62 0.794 -2.910 -7.908 1.00 0.00 H new ATOM 838 N ARG A 63 4.196 -1.714 0.230 1.00 0.00 N ATOM 839 CA ARG A 63 5.210 -1.689 1.269 1.00 0.00 C ATOM 840 C ARG A 63 5.445 -3.092 1.819 1.00 0.00 C ATOM 841 O ARG A 63 6.535 -3.409 2.293 1.00 0.00 O ATOM 842 CB ARG A 63 4.779 -0.750 2.395 1.00 0.00 C ATOM 843 CG ARG A 63 3.418 -1.194 2.929 1.00 0.00 C ATOM 844 CD ARG A 63 3.104 -0.442 4.223 1.00 0.00 C ATOM 845 NE ARG A 63 3.017 -1.381 5.334 1.00 0.00 N ATOM 846 CZ ARG A 63 2.142 -2.378 5.309 1.00 0.00 C ATOM 847 NH1 ARG A 63 1.343 -2.505 4.292 1.00 0.00 N ATOM 848 NH2 ARG A 63 2.081 -3.226 6.297 1.00 0.00 N ATOM 0 H ARG A 63 3.457 -1.018 0.330 1.00 0.00 H new ATOM 0 HA ARG A 63 6.143 -1.325 0.838 1.00 0.00 H new ATOM 0 HB2 ARG A 63 5.518 -0.761 3.196 1.00 0.00 H new ATOM 0 HB3 ARG A 63 4.722 0.275 2.028 1.00 0.00 H new ATOM 0 HG2 ARG A 63 2.644 -1.000 2.187 1.00 0.00 H new ATOM 0 HG3 ARG A 63 3.421 -2.268 3.113 1.00 0.00 H new ATOM 0 HD2 ARG A 63 3.879 0.298 4.421 1.00 0.00 H new ATOM 0 HD3 ARG A 63 2.164 0.101 4.120 1.00 0.00 H new ATOM 0 HE ARG A 63 3.635 -1.271 6.138 1.00 0.00 H new ATOM 0 HH11 ARG A 63 1.391 -1.841 3.520 1.00 0.00 H new ATOM 0 HH12 ARG A 63 0.668 -3.269 4.266 1.00 0.00 H new ATOM 0 HH21 ARG A 63 2.708 -3.125 7.095 1.00 0.00 H new ATOM 0 HH22 ARG A 63 1.406 -3.990 6.272 1.00 0.00 H new ATOM 862 N GLU A 64 4.416 -3.930 1.751 1.00 0.00 N ATOM 863 CA GLU A 64 4.530 -5.296 2.246 1.00 0.00 C ATOM 864 C GLU A 64 5.058 -6.230 1.154 1.00 0.00 C ATOM 865 O GLU A 64 5.578 -7.307 1.443 1.00 0.00 O ATOM 866 CB GLU A 64 3.160 -5.793 2.711 1.00 0.00 C ATOM 867 CG GLU A 64 3.310 -7.162 3.377 1.00 0.00 C ATOM 868 CD GLU A 64 1.949 -7.670 3.832 1.00 0.00 C ATOM 869 OE1 GLU A 64 1.918 -8.602 4.618 1.00 0.00 O ATOM 870 OE2 GLU A 64 0.955 -7.125 3.379 1.00 0.00 O ATOM 0 H GLU A 64 3.504 -3.691 1.363 1.00 0.00 H new ATOM 0 HA GLU A 64 5.231 -5.299 3.081 1.00 0.00 H new ATOM 0 HB2 GLU A 64 2.723 -5.082 3.412 1.00 0.00 H new ATOM 0 HB3 GLU A 64 2.480 -5.863 1.862 1.00 0.00 H new ATOM 0 HG2 GLU A 64 3.756 -7.869 2.678 1.00 0.00 H new ATOM 0 HG3 GLU A 64 3.984 -7.089 4.230 1.00 0.00 H new ATOM 877 N MET A 65 4.916 -5.810 -0.101 1.00 0.00 N ATOM 878 CA MET A 65 5.368 -6.614 -1.225 1.00 0.00 C ATOM 879 C MET A 65 6.850 -6.390 -1.481 1.00 0.00 C ATOM 880 O MET A 65 7.569 -7.307 -1.878 1.00 0.00 O ATOM 881 CB MET A 65 4.538 -6.263 -2.468 1.00 0.00 C ATOM 882 CG MET A 65 5.301 -5.284 -3.362 1.00 0.00 C ATOM 883 SD MET A 65 4.216 -4.709 -4.693 1.00 0.00 S ATOM 884 CE MET A 65 4.230 -6.227 -5.678 1.00 0.00 C ATOM 0 H MET A 65 4.492 -4.919 -0.361 1.00 0.00 H new ATOM 0 HA MET A 65 5.228 -7.670 -0.992 1.00 0.00 H new ATOM 0 HB2 MET A 65 4.307 -7.170 -3.026 1.00 0.00 H new ATOM 0 HB3 MET A 65 3.587 -5.824 -2.166 1.00 0.00 H new ATOM 0 HG2 MET A 65 5.653 -4.437 -2.774 1.00 0.00 H new ATOM 0 HG3 MET A 65 6.183 -5.769 -3.781 1.00 0.00 H new ATOM 0 HE1 MET A 65 4.033 -5.985 -6.722 1.00 0.00 H new ATOM 0 HE2 MET A 65 5.206 -6.706 -5.595 1.00 0.00 H new ATOM 0 HE3 MET A 65 3.460 -6.906 -5.311 1.00 0.00 H new ATOM 894 N LEU A 66 7.304 -5.165 -1.251 1.00 0.00 N ATOM 895 CA LEU A 66 8.704 -4.838 -1.461 1.00 0.00 C ATOM 896 C LEU A 66 9.573 -5.516 -0.413 1.00 0.00 C ATOM 897 O LEU A 66 10.252 -6.502 -0.698 1.00 0.00 O ATOM 898 CB LEU A 66 8.914 -3.324 -1.370 1.00 0.00 C ATOM 899 CG LEU A 66 8.776 -2.655 -2.760 1.00 0.00 C ATOM 900 CD1 LEU A 66 7.321 -2.223 -3.025 1.00 0.00 C ATOM 901 CD2 LEU A 66 9.678 -1.417 -2.809 1.00 0.00 C ATOM 0 H LEU A 66 6.728 -4.390 -0.922 1.00 0.00 H new ATOM 0 HA LEU A 66 8.987 -5.191 -2.453 1.00 0.00 H new ATOM 0 HB2 LEU A 66 8.186 -2.894 -0.683 1.00 0.00 H new ATOM 0 HB3 LEU A 66 9.902 -3.115 -0.959 1.00 0.00 H new ATOM 0 HG LEU A 66 9.069 -3.377 -3.523 1.00 0.00 H new ATOM 0 HD11 LEU A 66 7.253 -1.756 -4.008 1.00 0.00 H new ATOM 0 HD12 LEU A 66 6.670 -3.097 -2.993 1.00 0.00 H new ATOM 0 HD13 LEU A 66 7.009 -1.510 -2.262 1.00 0.00 H new ATOM 0 HD21 LEU A 66 9.587 -0.939 -3.784 1.00 0.00 H new ATOM 0 HD22 LEU A 66 9.375 -0.715 -2.032 1.00 0.00 H new ATOM 0 HD23 LEU A 66 10.714 -1.715 -2.646 1.00 0.00 H new ATOM 913 N GLY A 67 9.552 -4.975 0.800 1.00 0.00 N ATOM 914 CA GLY A 67 10.354 -5.540 1.882 1.00 0.00 C ATOM 915 C GLY A 67 10.164 -4.767 3.181 1.00 0.00 C ATOM 916 O GLY A 67 11.126 -4.506 3.904 1.00 0.00 O ATOM 0 H GLY A 67 8.998 -4.158 1.058 1.00 0.00 H new ATOM 0 HA2 GLY A 67 10.077 -6.583 2.035 1.00 0.00 H new ATOM 0 HA3 GLY A 67 11.407 -5.527 1.601 1.00 0.00 H new ATOM 920 N ILE A 68 8.923 -4.407 3.477 1.00 0.00 N ATOM 921 CA ILE A 68 8.630 -3.669 4.697 1.00 0.00 C ATOM 922 C ILE A 68 7.316 -4.157 5.325 1.00 0.00 C ATOM 923 O ILE A 68 6.236 -3.876 4.807 1.00 0.00 O ATOM 924 CB ILE A 68 8.519 -2.180 4.388 1.00 0.00 C ATOM 925 CG1 ILE A 68 9.903 -1.603 4.078 1.00 0.00 C ATOM 926 CG2 ILE A 68 7.952 -1.461 5.597 1.00 0.00 C ATOM 927 CD1 ILE A 68 10.124 -1.641 2.580 1.00 0.00 C ATOM 0 H ILE A 68 8.110 -4.611 2.896 1.00 0.00 H new ATOM 0 HA ILE A 68 9.443 -3.839 5.403 1.00 0.00 H new ATOM 0 HB ILE A 68 7.867 -2.044 3.525 1.00 0.00 H new ATOM 0 HG12 ILE A 68 9.975 -0.579 4.444 1.00 0.00 H new ATOM 0 HG13 ILE A 68 10.675 -2.179 4.588 1.00 0.00 H new ATOM 0 HG21 ILE A 68 7.870 -0.396 5.382 1.00 0.00 H new ATOM 0 HG22 ILE A 68 6.965 -1.861 5.828 1.00 0.00 H new ATOM 0 HG23 ILE A 68 8.613 -1.609 6.451 1.00 0.00 H new ATOM 0 HD11 ILE A 68 11.107 -1.232 2.347 1.00 0.00 H new ATOM 0 HD12 ILE A 68 10.067 -2.672 2.230 1.00 0.00 H new ATOM 0 HD13 ILE A 68 9.357 -1.046 2.084 1.00 0.00 H new ATOM 939 N PRO A 69 7.381 -4.879 6.421 1.00 0.00 N ATOM 940 CA PRO A 69 6.161 -5.407 7.111 1.00 0.00 C ATOM 941 C PRO A 69 5.151 -4.304 7.404 1.00 0.00 C ATOM 942 O PRO A 69 3.993 -4.392 6.996 1.00 0.00 O ATOM 943 CB PRO A 69 6.709 -5.985 8.418 1.00 0.00 C ATOM 944 CG PRO A 69 8.138 -6.301 8.136 1.00 0.00 C ATOM 945 CD PRO A 69 8.610 -5.275 7.113 1.00 0.00 C ATOM 0 HA PRO A 69 5.629 -6.136 6.500 1.00 0.00 H new ATOM 0 HB2 PRO A 69 6.618 -5.269 9.234 1.00 0.00 H new ATOM 0 HB3 PRO A 69 6.159 -6.878 8.715 1.00 0.00 H new ATOM 0 HG2 PRO A 69 8.735 -6.245 9.046 1.00 0.00 H new ATOM 0 HG3 PRO A 69 8.243 -7.314 7.747 1.00 0.00 H new ATOM 0 HD2 PRO A 69 9.090 -4.423 7.594 1.00 0.00 H new ATOM 0 HD3 PRO A 69 9.337 -5.703 6.423 1.00 0.00 H new ATOM 953 N SER A 70 5.599 -3.255 8.092 1.00 0.00 N ATOM 954 CA SER A 70 4.711 -2.135 8.398 1.00 0.00 C ATOM 955 C SER A 70 5.480 -0.824 8.462 1.00 0.00 C ATOM 956 O SER A 70 4.938 0.214 8.843 1.00 0.00 O ATOM 957 CB SER A 70 3.989 -2.348 9.723 1.00 0.00 C ATOM 958 OG SER A 70 4.927 -2.265 10.789 1.00 0.00 O ATOM 0 H SER A 70 6.552 -3.157 8.442 1.00 0.00 H new ATOM 0 HA SER A 70 3.978 -2.084 7.593 1.00 0.00 H new ATOM 0 HB2 SER A 70 3.209 -1.597 9.850 1.00 0.00 H new ATOM 0 HB3 SER A 70 3.498 -3.321 9.730 1.00 0.00 H new ATOM 0 HG SER A 70 4.465 -2.400 11.643 1.00 0.00 H new ATOM 964 N SER A 71 6.743 -0.884 8.103 1.00 0.00 N ATOM 965 CA SER A 71 7.589 0.295 8.135 1.00 0.00 C ATOM 966 C SER A 71 7.807 0.763 9.572 1.00 0.00 C ATOM 967 O SER A 71 8.627 1.643 9.827 1.00 0.00 O ATOM 968 CB SER A 71 6.953 1.415 7.312 1.00 0.00 C ATOM 969 OG SER A 71 6.573 2.479 8.173 1.00 0.00 O ATOM 0 H SER A 71 7.209 -1.734 7.785 1.00 0.00 H new ATOM 0 HA SER A 71 8.557 0.038 7.705 1.00 0.00 H new ATOM 0 HB2 SER A 71 7.657 1.774 6.562 1.00 0.00 H new ATOM 0 HB3 SER A 71 6.082 1.038 6.777 1.00 0.00 H new ATOM 0 HG SER A 71 5.945 3.069 7.706 1.00 0.00 H new ATOM 975 N ARG A 72 7.062 0.173 10.503 1.00 0.00 N ATOM 976 CA ARG A 72 7.169 0.535 11.908 1.00 0.00 C ATOM 977 C ARG A 72 8.130 -0.382 12.661 1.00 0.00 C ATOM 978 O ARG A 72 8.742 0.025 13.648 1.00 0.00 O ATOM 979 CB ARG A 72 5.794 0.426 12.557 1.00 0.00 C ATOM 980 CG ARG A 72 5.862 0.936 13.994 1.00 0.00 C ATOM 981 CD ARG A 72 4.498 0.760 14.646 1.00 0.00 C ATOM 982 NE ARG A 72 4.247 -0.646 14.937 1.00 0.00 N ATOM 983 CZ ARG A 72 3.085 -1.043 15.446 1.00 0.00 C ATOM 984 NH1 ARG A 72 2.150 -0.166 15.690 1.00 0.00 N ATOM 985 NH2 ARG A 72 2.882 -2.304 15.707 1.00 0.00 N ATOM 0 H ARG A 72 6.378 -0.558 10.307 1.00 0.00 H new ATOM 0 HA ARG A 72 7.552 1.554 11.960 1.00 0.00 H new ATOM 0 HB2 ARG A 72 5.066 1.006 11.989 1.00 0.00 H new ATOM 0 HB3 ARG A 72 5.456 -0.610 12.544 1.00 0.00 H new ATOM 0 HG2 ARG A 72 6.620 0.388 14.553 1.00 0.00 H new ATOM 0 HG3 ARG A 72 6.153 1.986 14.008 1.00 0.00 H new ATOM 0 HD2 ARG A 72 4.451 1.342 15.567 1.00 0.00 H new ATOM 0 HD3 ARG A 72 3.721 1.145 13.986 1.00 0.00 H new ATOM 0 HE ARG A 72 4.974 -1.336 14.747 1.00 0.00 H new ATOM 0 HH11 ARG A 72 2.312 0.821 15.490 1.00 0.00 H new ATOM 0 HH12 ARG A 72 1.257 -0.468 16.081 1.00 0.00 H new ATOM 0 HH21 ARG A 72 3.615 -2.988 15.521 1.00 0.00 H new ATOM 0 HH22 ARG A 72 1.990 -2.607 16.098 1.00 0.00 H new ATOM 999 N GLU A 73 8.227 -1.630 12.216 1.00 0.00 N ATOM 1000 CA GLU A 73 9.084 -2.599 12.896 1.00 0.00 C ATOM 1001 C GLU A 73 10.530 -2.481 12.451 1.00 0.00 C ATOM 1002 O GLU A 73 11.455 -2.675 13.242 1.00 0.00 O ATOM 1003 CB GLU A 73 8.583 -4.020 12.642 1.00 0.00 C ATOM 1004 CG GLU A 73 8.718 -4.369 11.160 1.00 0.00 C ATOM 1005 CD GLU A 73 10.167 -4.718 10.827 1.00 0.00 C ATOM 1006 OE1 GLU A 73 10.812 -5.338 11.657 1.00 0.00 O ATOM 1007 OE2 GLU A 73 10.609 -4.361 9.748 1.00 0.00 O ATOM 0 H GLU A 73 7.732 -1.992 11.401 1.00 0.00 H new ATOM 0 HA GLU A 73 9.039 -2.381 13.963 1.00 0.00 H new ATOM 0 HB2 GLU A 73 9.154 -4.728 13.243 1.00 0.00 H new ATOM 0 HB3 GLU A 73 7.541 -4.107 12.950 1.00 0.00 H new ATOM 0 HG2 GLU A 73 8.069 -5.211 10.917 1.00 0.00 H new ATOM 0 HG3 GLU A 73 8.390 -3.527 10.550 1.00 0.00 H new ATOM 1014 N ARG A 74 10.720 -2.172 11.183 1.00 0.00 N ATOM 1015 CA ARG A 74 12.056 -2.039 10.632 1.00 0.00 C ATOM 1016 C ARG A 74 12.847 -0.970 11.375 1.00 0.00 C ATOM 1017 O ARG A 74 14.027 -1.156 11.670 1.00 0.00 O ATOM 1018 CB ARG A 74 11.972 -1.671 9.157 1.00 0.00 C ATOM 1019 CG ARG A 74 10.786 -0.738 8.914 1.00 0.00 C ATOM 1020 CD ARG A 74 11.218 0.447 8.038 1.00 0.00 C ATOM 1021 NE ARG A 74 11.487 0.005 6.675 1.00 0.00 N ATOM 1022 CZ ARG A 74 11.852 0.871 5.733 1.00 0.00 C ATOM 1023 NH1 ARG A 74 11.939 2.144 6.014 1.00 0.00 N ATOM 1024 NH2 ARG A 74 12.112 0.450 4.526 1.00 0.00 N ATOM 0 H ARG A 74 9.967 -2.008 10.515 1.00 0.00 H new ATOM 0 HA ARG A 74 12.568 -2.995 10.746 1.00 0.00 H new ATOM 0 HB2 ARG A 74 12.896 -1.186 8.842 1.00 0.00 H new ATOM 0 HB3 ARG A 74 11.864 -2.573 8.555 1.00 0.00 H new ATOM 0 HG2 ARG A 74 9.977 -1.284 8.428 1.00 0.00 H new ATOM 0 HG3 ARG A 74 10.398 -0.375 9.866 1.00 0.00 H new ATOM 0 HD2 ARG A 74 10.436 1.206 8.032 1.00 0.00 H new ATOM 0 HD3 ARG A 74 12.110 0.911 8.459 1.00 0.00 H new ATOM 0 HE ARG A 74 11.394 -0.983 6.440 1.00 0.00 H new ATOM 0 HH11 ARG A 74 11.727 2.474 6.956 1.00 0.00 H new ATOM 0 HH12 ARG A 74 12.219 2.808 5.292 1.00 0.00 H new ATOM 0 HH21 ARG A 74 12.035 -0.543 4.305 1.00 0.00 H new ATOM 0 HH22 ARG A 74 12.392 1.114 3.804 1.00 0.00 H new