USER MOD reduce.3.24.130724 H: found=0, std=0, add=388, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 390 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 28 MET CE :methyl -173:sc= -2.69 (180deg=-1.09) USER MOD Set 1.2: A 45 CYS SG : rot 82:sc= -3.65 USER MOD Set 2.1: A 4 THR OG1 : rot 180:sc= -1.96! USER MOD Set 2.2: A 7 MET CE :methyl -126:sc= -0.0252 (180deg=-0.392) USER MOD Single : A 5 LYS NZ :NH3+ -167:sc= 1.08 (180deg=0.678) USER MOD Single : A 14 GLN : amide:sc= 0 K(o=0,f=-0.62) USER MOD Single : A 15 MET CE :methyl 168:sc= 0 (180deg=-0.0533) USER MOD Single : A 19 THR OG1 : rot -78:sc= 0.147 USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=-0.48) USER MOD Single : A 26 ASN :FLIP amide:sc= -0.322 F(o=-1.9,f=-0.32) USER MOD Single : A 40 SER OG : rot 180:sc= 0.109 USER MOD Single : A 48 HIS : no HD1:sc= -0.246 X(o=-0.25,f=-0.076) USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 LYS NZ :NH3+ -142:sc= -0.0409 (180deg=-0.312) USER MOD Single : A 60 ASN : amide:sc= -0.209 X(o=-0.21,f=-0.47) USER MOD Single : A 62 TYR OH : rot 180:sc= 0.186 USER MOD ----------------------------------------------------------------- ATOM 42 N ILE A 3 9.730 -1.411 2.253 1.00 13.12 N ATOM 43 CA ILE A 3 8.413 -2.058 2.324 1.00 11.34 C ATOM 44 C ILE A 3 8.429 -3.478 1.723 1.00 52.22 C ATOM 45 O ILE A 3 9.061 -3.723 0.691 1.00 64.32 O ATOM 46 CB ILE A 3 7.343 -1.207 1.589 1.00 2.44 C ATOM 47 CG1 ILE A 3 7.297 0.217 2.172 1.00 40.43 C ATOM 48 CG2 ILE A 3 5.965 -1.868 1.663 1.00 24.44 C ATOM 49 CD1 ILE A 3 6.927 0.269 3.641 1.00 14.33 C ATOM 0 HA ILE A 3 8.161 -2.137 3.381 1.00 11.34 H new ATOM 0 HB ILE A 3 7.624 -1.143 0.538 1.00 2.44 H new ATOM 0 HG12 ILE A 3 8.272 0.686 2.036 1.00 40.43 H new ATOM 0 HG13 ILE A 3 6.577 0.808 1.605 1.00 40.43 H new ATOM 0 HG21 ILE A 3 5.236 -1.249 1.140 1.00 24.44 H new ATOM 0 HG22 ILE A 3 6.008 -2.852 1.196 1.00 24.44 H new ATOM 0 HG23 ILE A 3 5.668 -1.974 2.706 1.00 24.44 H new ATOM 0 HD11 ILE A 3 6.916 1.306 3.977 1.00 14.33 H new ATOM 0 HD12 ILE A 3 5.939 -0.169 3.783 1.00 14.33 H new ATOM 0 HD13 ILE A 3 7.660 -0.293 4.221 1.00 14.33 H new ATOM 61 N THR A 4 7.724 -4.404 2.376 1.00 33.21 N ATOM 62 CA THR A 4 7.578 -5.781 1.877 1.00 23.43 C ATOM 63 C THR A 4 6.107 -6.078 1.556 1.00 61.21 C ATOM 64 O THR A 4 5.212 -5.415 2.075 1.00 41.52 O ATOM 65 CB THR A 4 8.081 -6.828 2.904 1.00 44.51 C ATOM 66 OG1 THR A 4 7.191 -6.889 4.029 1.00 33.22 O ATOM 67 CG2 THR A 4 9.490 -6.496 3.387 1.00 75.21 C ATOM 0 H THR A 4 7.241 -4.228 3.257 1.00 33.21 H new ATOM 0 HA THR A 4 8.186 -5.857 0.976 1.00 23.43 H new ATOM 0 HB THR A 4 8.105 -7.797 2.405 1.00 44.51 H new ATOM 0 HG1 THR A 4 7.518 -7.555 4.669 1.00 33.22 H new ATOM 0 HG21 THR A 4 9.815 -7.248 4.106 1.00 75.21 H new ATOM 0 HG22 THR A 4 10.173 -6.487 2.538 1.00 75.21 H new ATOM 0 HG23 THR A 4 9.490 -5.515 3.863 1.00 75.21 H new ATOM 75 N LYS A 5 5.850 -7.080 0.716 1.00 5.04 N ATOM 76 CA LYS A 5 4.471 -7.398 0.315 1.00 71.33 C ATOM 77 C LYS A 5 3.680 -8.068 1.454 1.00 73.13 C ATOM 78 O LYS A 5 2.452 -8.127 1.415 1.00 62.32 O ATOM 79 CB LYS A 5 4.459 -8.262 -0.960 1.00 54.21 C ATOM 80 CG LYS A 5 5.208 -9.585 -0.837 1.00 41.32 C ATOM 81 CD LYS A 5 5.263 -10.346 -2.166 1.00 35.41 C ATOM 82 CE LYS A 5 6.050 -9.583 -3.229 1.00 32.34 C ATOM 83 NZ LYS A 5 6.189 -10.358 -4.492 1.00 24.32 N ATOM 0 H LYS A 5 6.563 -7.680 0.303 1.00 5.04 H new ATOM 0 HA LYS A 5 3.969 -6.457 0.092 1.00 71.33 H new ATOM 0 HB2 LYS A 5 3.424 -8.469 -1.233 1.00 54.21 H new ATOM 0 HB3 LYS A 5 4.895 -7.687 -1.777 1.00 54.21 H new ATOM 0 HG2 LYS A 5 6.223 -9.395 -0.487 1.00 41.32 H new ATOM 0 HG3 LYS A 5 4.723 -10.206 -0.084 1.00 41.32 H new ATOM 0 HD2 LYS A 5 5.721 -11.322 -2.006 1.00 35.41 H new ATOM 0 HD3 LYS A 5 4.249 -10.525 -2.524 1.00 35.41 H new ATOM 0 HE2 LYS A 5 5.551 -8.637 -3.439 1.00 32.34 H new ATOM 0 HE3 LYS A 5 7.040 -9.342 -2.842 1.00 32.34 H new ATOM 0 HZ1 LYS A 5 6.904 -9.908 -5.098 1.00 24.32 H new ATOM 0 HZ2 LYS A 5 6.484 -11.331 -4.272 1.00 24.32 H new ATOM 0 HZ3 LYS A 5 5.276 -10.377 -4.990 1.00 24.32 H new ATOM 97 N ASP A 6 4.386 -8.550 2.475 1.00 74.35 N ATOM 98 CA ASP A 6 3.740 -9.137 3.656 1.00 34.33 C ATOM 99 C ASP A 6 3.265 -8.047 4.641 1.00 63.32 C ATOM 100 O ASP A 6 2.482 -8.319 5.554 1.00 51.23 O ATOM 101 CB ASP A 6 4.699 -10.106 4.356 1.00 23.54 C ATOM 102 CG ASP A 6 4.075 -10.765 5.576 1.00 45.03 C ATOM 103 OD1 ASP A 6 3.127 -11.561 5.407 1.00 41.25 O ATOM 104 OD2 ASP A 6 4.519 -10.477 6.712 1.00 11.21 O ATOM 0 H ASP A 6 5.405 -8.547 2.512 1.00 74.35 H new ATOM 0 HA ASP A 6 2.861 -9.686 3.319 1.00 34.33 H new ATOM 0 HB2 ASP A 6 5.011 -10.876 3.651 1.00 23.54 H new ATOM 0 HB3 ASP A 6 5.598 -9.568 4.658 1.00 23.54 H new ATOM 109 N MET A 7 3.739 -6.815 4.457 1.00 72.01 N ATOM 110 CA MET A 7 3.326 -5.699 5.314 1.00 41.44 C ATOM 111 C MET A 7 1.824 -5.402 5.171 1.00 2.40 C ATOM 112 O MET A 7 1.281 -5.367 4.065 1.00 44.43 O ATOM 113 CB MET A 7 4.156 -4.444 5.003 1.00 64.12 C ATOM 114 CG MET A 7 5.606 -4.548 5.455 1.00 11.14 C ATOM 115 SD MET A 7 6.571 -3.079 5.052 1.00 43.15 S ATOM 116 CE MET A 7 8.135 -3.478 5.834 1.00 54.14 C ATOM 0 H MET A 7 4.406 -6.563 3.727 1.00 72.01 H new ATOM 0 HA MET A 7 3.508 -5.992 6.348 1.00 41.44 H new ATOM 0 HB2 MET A 7 4.131 -4.258 3.929 1.00 64.12 H new ATOM 0 HB3 MET A 7 3.694 -3.583 5.486 1.00 64.12 H new ATOM 0 HG2 MET A 7 5.635 -4.712 6.532 1.00 11.14 H new ATOM 0 HG3 MET A 7 6.066 -5.419 4.988 1.00 11.14 H new ATOM 0 HE1 MET A 7 8.422 -2.670 6.507 1.00 54.14 H new ATOM 0 HE2 MET A 7 8.033 -4.403 6.401 1.00 54.14 H new ATOM 0 HE3 MET A 7 8.902 -3.604 5.070 1.00 54.14 H new ATOM 126 N ILE A 8 1.160 -5.207 6.306 1.00 3.20 N ATOM 127 CA ILE A 8 -0.279 -4.929 6.336 1.00 2.15 C ATOM 128 C ILE A 8 -0.596 -3.543 5.745 1.00 11.45 C ATOM 129 O ILE A 8 0.084 -2.564 6.054 1.00 3.10 O ATOM 130 CB ILE A 8 -0.819 -4.998 7.789 1.00 61.45 C ATOM 131 CG1 ILE A 8 -0.484 -6.358 8.430 1.00 23.24 C ATOM 132 CG2 ILE A 8 -2.324 -4.741 7.821 1.00 23.11 C ATOM 133 CD1 ILE A 8 -1.079 -7.552 7.709 1.00 23.52 C ATOM 0 H ILE A 8 1.597 -5.236 7.227 1.00 3.20 H new ATOM 0 HA ILE A 8 -0.768 -5.690 5.728 1.00 2.15 H new ATOM 0 HB ILE A 8 -0.330 -4.217 8.371 1.00 61.45 H new ATOM 0 HG12 ILE A 8 0.599 -6.473 8.465 1.00 23.24 H new ATOM 0 HG13 ILE A 8 -0.838 -6.358 9.461 1.00 23.24 H new ATOM 0 HG21 ILE A 8 -2.680 -4.794 8.850 1.00 23.11 H new ATOM 0 HG22 ILE A 8 -2.533 -3.751 7.416 1.00 23.11 H new ATOM 0 HG23 ILE A 8 -2.835 -5.494 7.221 1.00 23.11 H new ATOM 0 HD11 ILE A 8 -0.794 -8.468 8.226 1.00 23.52 H new ATOM 0 HD12 ILE A 8 -2.165 -7.465 7.696 1.00 23.52 H new ATOM 0 HD13 ILE A 8 -0.706 -7.582 6.685 1.00 23.52 H new ATOM 145 N ILE A 9 -1.636 -3.460 4.909 1.00 30.04 N ATOM 146 CA ILE A 9 -2.017 -2.191 4.265 1.00 2.34 C ATOM 147 C ILE A 9 -2.182 -1.055 5.291 1.00 53.03 C ATOM 148 O ILE A 9 -1.583 0.013 5.150 1.00 30.35 O ATOM 149 CB ILE A 9 -3.331 -2.338 3.455 1.00 73.25 C ATOM 150 CG1 ILE A 9 -3.158 -3.386 2.341 1.00 72.40 C ATOM 151 CG2 ILE A 9 -3.766 -0.991 2.871 1.00 15.31 C ATOM 152 CD1 ILE A 9 -4.385 -3.560 1.468 1.00 32.13 C ATOM 0 H ILE A 9 -2.230 -4.252 4.661 1.00 30.04 H new ATOM 0 HA ILE A 9 -1.204 -1.936 3.586 1.00 2.34 H new ATOM 0 HB ILE A 9 -4.115 -2.679 4.131 1.00 73.25 H new ATOM 0 HG12 ILE A 9 -2.315 -3.099 1.713 1.00 72.40 H new ATOM 0 HG13 ILE A 9 -2.907 -4.345 2.793 1.00 72.40 H new ATOM 0 HG21 ILE A 9 -4.690 -1.120 2.307 1.00 15.31 H new ATOM 0 HG22 ILE A 9 -3.931 -0.280 3.680 1.00 15.31 H new ATOM 0 HG23 ILE A 9 -2.987 -0.613 2.209 1.00 15.31 H new ATOM 0 HD11 ILE A 9 -4.186 -4.314 0.707 1.00 32.13 H new ATOM 0 HD12 ILE A 9 -5.227 -3.878 2.083 1.00 32.13 H new ATOM 0 HD13 ILE A 9 -4.626 -2.613 0.986 1.00 32.13 H new ATOM 164 N ALA A 10 -2.988 -1.295 6.330 1.00 55.30 N ATOM 165 CA ALA A 10 -3.201 -0.295 7.388 1.00 13.23 C ATOM 166 C ALA A 10 -1.878 0.108 8.062 1.00 72.31 C ATOM 167 O ALA A 10 -1.673 1.272 8.409 1.00 62.41 O ATOM 168 CB ALA A 10 -4.187 -0.823 8.427 1.00 71.51 C ATOM 0 H ALA A 10 -3.502 -2.166 6.463 1.00 55.30 H new ATOM 0 HA ALA A 10 -3.620 0.597 6.921 1.00 13.23 H new ATOM 0 HB1 ALA A 10 -4.334 -0.072 9.203 1.00 71.51 H new ATOM 0 HB2 ALA A 10 -5.141 -1.040 7.946 1.00 71.51 H new ATOM 0 HB3 ALA A 10 -3.791 -1.734 8.874 1.00 71.51 H new ATOM 174 N ASP A 11 -0.981 -0.864 8.226 1.00 64.24 N ATOM 175 CA ASP A 11 0.330 -0.627 8.844 1.00 12.54 C ATOM 176 C ASP A 11 1.177 0.335 7.986 1.00 10.41 C ATOM 177 O ASP A 11 1.901 1.188 8.512 1.00 2.50 O ATOM 178 CB ASP A 11 1.057 -1.966 9.043 1.00 4.42 C ATOM 179 CG ASP A 11 2.347 -1.823 9.828 1.00 61.33 C ATOM 180 OD1 ASP A 11 2.277 -1.662 11.064 1.00 33.01 O ATOM 181 OD2 ASP A 11 3.435 -1.869 9.217 1.00 52.55 O ATOM 0 H ASP A 11 -1.137 -1.830 7.938 1.00 64.24 H new ATOM 0 HA ASP A 11 0.181 -0.158 9.816 1.00 12.54 H new ATOM 0 HB2 ASP A 11 0.396 -2.660 9.563 1.00 4.42 H new ATOM 0 HB3 ASP A 11 1.276 -2.404 8.069 1.00 4.42 H new ATOM 186 N VAL A 12 1.068 0.197 6.666 1.00 61.41 N ATOM 187 CA VAL A 12 1.732 1.108 5.724 1.00 12.22 C ATOM 188 C VAL A 12 1.081 2.505 5.755 1.00 73.04 C ATOM 189 O VAL A 12 1.770 3.530 5.735 1.00 62.10 O ATOM 190 CB VAL A 12 1.680 0.545 4.279 1.00 51.00 C ATOM 191 CG1 VAL A 12 2.373 1.486 3.290 1.00 21.24 C ATOM 192 CG2 VAL A 12 2.298 -0.854 4.218 1.00 3.44 C ATOM 0 H VAL A 12 0.524 -0.540 6.219 1.00 61.41 H new ATOM 0 HA VAL A 12 2.773 1.196 6.034 1.00 12.22 H new ATOM 0 HB VAL A 12 0.632 0.470 3.990 1.00 51.00 H new ATOM 0 HG11 VAL A 12 2.319 1.063 2.287 1.00 21.24 H new ATOM 0 HG12 VAL A 12 1.876 2.456 3.302 1.00 21.24 H new ATOM 0 HG13 VAL A 12 3.417 1.610 3.576 1.00 21.24 H new ATOM 0 HG21 VAL A 12 2.250 -1.229 3.195 1.00 3.44 H new ATOM 0 HG22 VAL A 12 3.339 -0.806 4.539 1.00 3.44 H new ATOM 0 HG23 VAL A 12 1.746 -1.525 4.876 1.00 3.44 H new ATOM 202 N LEU A 13 -0.252 2.536 5.823 1.00 24.14 N ATOM 203 CA LEU A 13 -1.004 3.799 5.894 1.00 34.01 C ATOM 204 C LEU A 13 -0.605 4.631 7.127 1.00 0.03 C ATOM 205 O LEU A 13 -0.648 5.861 7.095 1.00 71.02 O ATOM 206 CB LEU A 13 -2.515 3.520 5.921 1.00 51.12 C ATOM 207 CG LEU A 13 -3.083 2.835 4.666 1.00 34.50 C ATOM 208 CD1 LEU A 13 -4.582 2.588 4.819 1.00 23.41 C ATOM 209 CD2 LEU A 13 -2.795 3.665 3.415 1.00 4.51 C ATOM 0 H LEU A 13 -0.837 1.701 5.831 1.00 24.14 H new ATOM 0 HA LEU A 13 -0.757 4.377 5.003 1.00 34.01 H new ATOM 0 HB2 LEU A 13 -2.736 2.896 6.787 1.00 51.12 H new ATOM 0 HB3 LEU A 13 -3.039 4.465 6.067 1.00 51.12 H new ATOM 0 HG LEU A 13 -2.588 1.871 4.552 1.00 34.50 H new ATOM 0 HD11 LEU A 13 -4.964 2.103 3.921 1.00 23.41 H new ATOM 0 HD12 LEU A 13 -4.759 1.946 5.682 1.00 23.41 H new ATOM 0 HD13 LEU A 13 -5.095 3.539 4.964 1.00 23.41 H new ATOM 0 HD21 LEU A 13 -3.206 3.160 2.541 1.00 4.51 H new ATOM 0 HD22 LEU A 13 -3.255 4.648 3.516 1.00 4.51 H new ATOM 0 HD23 LEU A 13 -1.718 3.780 3.294 1.00 4.51 H new ATOM 221 N GLN A 14 -0.224 3.950 8.210 1.00 54.34 N ATOM 222 CA GLN A 14 0.249 4.625 9.428 1.00 33.04 C ATOM 223 C GLN A 14 1.533 5.423 9.167 1.00 43.14 C ATOM 224 O GLN A 14 1.729 6.502 9.729 1.00 24.15 O ATOM 225 CB GLN A 14 0.505 3.604 10.543 1.00 60.50 C ATOM 226 CG GLN A 14 -0.739 2.855 11.002 1.00 13.24 C ATOM 227 CD GLN A 14 -0.438 1.848 12.097 1.00 24.53 C ATOM 228 OE1 GLN A 14 0.469 2.042 12.905 1.00 70.23 O ATOM 229 NE2 GLN A 14 -1.185 0.765 12.134 1.00 5.41 N ATOM 0 H GLN A 14 -0.233 2.932 8.272 1.00 54.34 H new ATOM 0 HA GLN A 14 -0.533 5.318 9.739 1.00 33.04 H new ATOM 0 HB2 GLN A 14 1.243 2.881 10.196 1.00 60.50 H new ATOM 0 HB3 GLN A 14 0.942 4.119 11.399 1.00 60.50 H new ATOM 0 HG2 GLN A 14 -1.478 3.570 11.363 1.00 13.24 H new ATOM 0 HG3 GLN A 14 -1.184 2.340 10.151 1.00 13.24 H new ATOM 0 HE21 GLN A 14 -1.929 0.635 11.449 1.00 5.41 H new ATOM 0 HE22 GLN A 14 -1.020 0.056 12.848 1.00 5.41 H new ATOM 238 N MET A 15 2.408 4.879 8.322 1.00 54.43 N ATOM 239 CA MET A 15 3.672 5.543 7.982 1.00 60.40 C ATOM 240 C MET A 15 3.399 6.840 7.214 1.00 42.23 C ATOM 241 O MET A 15 3.952 7.899 7.522 1.00 1.21 O ATOM 242 CB MET A 15 4.551 4.623 7.125 1.00 14.20 C ATOM 243 CG MET A 15 4.607 3.187 7.616 1.00 40.43 C ATOM 244 SD MET A 15 5.636 2.137 6.566 1.00 4.43 S ATOM 245 CE MET A 15 5.417 0.541 7.354 1.00 14.42 C ATOM 0 H MET A 15 2.268 3.981 7.859 1.00 54.43 H new ATOM 0 HA MET A 15 4.195 5.773 8.910 1.00 60.40 H new ATOM 0 HB2 MET A 15 4.177 4.631 6.101 1.00 14.20 H new ATOM 0 HB3 MET A 15 5.563 5.027 7.098 1.00 14.20 H new ATOM 0 HG2 MET A 15 4.996 3.169 8.634 1.00 40.43 H new ATOM 0 HG3 MET A 15 3.597 2.779 7.653 1.00 40.43 H new ATOM 0 HE1 MET A 15 5.812 -0.242 6.706 1.00 14.42 H new ATOM 0 HE2 MET A 15 5.950 0.528 8.305 1.00 14.42 H new ATOM 0 HE3 MET A 15 4.356 0.365 7.531 1.00 14.42 H new ATOM 255 N ASP A 16 2.540 6.736 6.204 1.00 3.24 N ATOM 256 CA ASP A 16 2.132 7.898 5.411 1.00 34.42 C ATOM 257 C ASP A 16 0.795 7.626 4.694 1.00 11.42 C ATOM 258 O ASP A 16 0.686 6.694 3.892 1.00 50.51 O ATOM 259 CB ASP A 16 3.225 8.246 4.387 1.00 0.25 C ATOM 260 CG ASP A 16 3.095 9.663 3.853 1.00 74.32 C ATOM 261 OD1 ASP A 16 2.176 9.927 3.058 1.00 32.45 O ATOM 262 OD2 ASP A 16 3.918 10.520 4.233 1.00 3.34 O ATOM 0 H ASP A 16 2.111 5.858 5.913 1.00 3.24 H new ATOM 0 HA ASP A 16 1.993 8.745 6.083 1.00 34.42 H new ATOM 0 HB2 ASP A 16 4.204 8.125 4.851 1.00 0.25 H new ATOM 0 HB3 ASP A 16 3.176 7.542 3.556 1.00 0.25 H new ATOM 267 N ARG A 17 -0.218 8.444 4.985 1.00 54.41 N ATOM 268 CA ARG A 17 -1.543 8.297 4.363 1.00 34.01 C ATOM 269 C ARG A 17 -1.500 8.486 2.836 1.00 42.10 C ATOM 270 O ARG A 17 -2.393 8.026 2.121 1.00 22.44 O ATOM 271 CB ARG A 17 -2.531 9.295 4.984 1.00 32.11 C ATOM 272 CG ARG A 17 -2.980 8.929 6.396 1.00 62.21 C ATOM 273 CD ARG A 17 -3.840 7.667 6.410 1.00 34.54 C ATOM 274 NE ARG A 17 -4.419 7.411 7.729 1.00 34.14 N ATOM 275 CZ ARG A 17 -5.600 6.886 7.924 1.00 74.22 C ATOM 276 NH1 ARG A 17 -6.356 6.566 6.926 1.00 1.11 N ATOM 277 NH2 ARG A 17 -6.030 6.691 9.127 1.00 22.43 N ATOM 0 H ARG A 17 -0.150 9.217 5.647 1.00 54.41 H new ATOM 0 HA ARG A 17 -1.876 7.277 4.556 1.00 34.01 H new ATOM 0 HB2 ARG A 17 -2.069 10.282 5.005 1.00 32.11 H new ATOM 0 HB3 ARG A 17 -3.409 9.368 4.342 1.00 32.11 H new ATOM 0 HG2 ARG A 17 -2.105 8.779 7.028 1.00 62.21 H new ATOM 0 HG3 ARG A 17 -3.544 9.758 6.824 1.00 62.21 H new ATOM 0 HD2 ARG A 17 -4.640 7.766 5.676 1.00 34.54 H new ATOM 0 HD3 ARG A 17 -3.234 6.813 6.108 1.00 34.54 H new ATOM 0 HE ARG A 17 -3.865 7.658 8.549 1.00 34.14 H new ATOM 0 HH11 ARG A 17 -6.033 6.722 5.971 1.00 1.11 H new ATOM 0 HH12 ARG A 17 -7.275 6.157 7.093 1.00 1.11 H new ATOM 0 HH21 ARG A 17 -5.448 6.947 9.924 1.00 22.43 H new ATOM 0 HH22 ARG A 17 -6.952 6.281 9.279 1.00 22.43 H new ATOM 291 N GLY A 18 -0.456 9.150 2.342 1.00 3.32 N ATOM 292 CA GLY A 18 -0.307 9.375 0.908 1.00 14.22 C ATOM 293 C GLY A 18 -0.060 8.094 0.108 1.00 10.52 C ATOM 294 O GLY A 18 0.026 8.132 -1.120 1.00 61.13 O ATOM 0 H GLY A 18 0.295 9.539 2.912 1.00 3.32 H new ATOM 0 HA2 GLY A 18 -1.206 9.862 0.530 1.00 14.22 H new ATOM 0 HA3 GLY A 18 0.522 10.063 0.741 1.00 14.22 H new ATOM 298 N THR A 19 0.060 6.965 0.801 1.00 61.34 N ATOM 299 CA THR A 19 0.228 5.660 0.144 1.00 70.43 C ATOM 300 C THR A 19 -1.118 5.063 -0.293 1.00 31.13 C ATOM 301 O THR A 19 -1.164 4.192 -1.164 1.00 65.44 O ATOM 302 CB THR A 19 0.930 4.645 1.073 1.00 52.00 C ATOM 303 OG1 THR A 19 0.163 4.465 2.273 1.00 32.23 O ATOM 304 CG2 THR A 19 2.339 5.109 1.429 1.00 44.13 C ATOM 0 H THR A 19 0.045 6.921 1.820 1.00 61.34 H new ATOM 0 HA THR A 19 0.845 5.842 -0.736 1.00 70.43 H new ATOM 0 HB THR A 19 1.004 3.696 0.542 1.00 52.00 H new ATOM 0 HG1 THR A 19 0.315 5.223 2.875 1.00 32.23 H new ATOM 0 HG21 THR A 19 2.809 4.375 2.084 1.00 44.13 H new ATOM 0 HG22 THR A 19 2.929 5.213 0.518 1.00 44.13 H new ATOM 0 HG23 THR A 19 2.287 6.071 1.940 1.00 44.13 H new ATOM 312 N ALA A 20 -2.212 5.542 0.305 1.00 4.11 N ATOM 313 CA ALA A 20 -3.558 5.044 -0.019 1.00 51.24 C ATOM 314 C ALA A 20 -3.869 5.122 -1.532 1.00 50.41 C ATOM 315 O ALA A 20 -4.289 4.123 -2.124 1.00 24.32 O ATOM 316 CB ALA A 20 -4.613 5.793 0.793 1.00 74.41 C ATOM 0 H ALA A 20 -2.196 6.273 1.016 1.00 4.11 H new ATOM 0 HA ALA A 20 -3.586 3.989 0.253 1.00 51.24 H new ATOM 0 HB1 ALA A 20 -5.603 5.413 0.542 1.00 74.41 H new ATOM 0 HB2 ALA A 20 -4.427 5.645 1.857 1.00 74.41 H new ATOM 0 HB3 ALA A 20 -4.563 6.857 0.561 1.00 74.41 H new ATOM 322 N PRO A 21 -3.667 6.293 -2.193 1.00 44.34 N ATOM 323 CA PRO A 21 -3.877 6.413 -3.649 1.00 55.35 C ATOM 324 C PRO A 21 -2.989 5.448 -4.457 1.00 72.00 C ATOM 325 O PRO A 21 -3.368 5.008 -5.540 1.00 42.30 O ATOM 326 CB PRO A 21 -3.522 7.879 -3.957 1.00 62.45 C ATOM 327 CG PRO A 21 -2.722 8.343 -2.786 1.00 21.31 C ATOM 328 CD PRO A 21 -3.247 7.582 -1.601 1.00 1.13 C ATOM 0 HA PRO A 21 -4.897 6.150 -3.930 1.00 55.35 H new ATOM 0 HB2 PRO A 21 -2.950 7.960 -4.881 1.00 62.45 H new ATOM 0 HB3 PRO A 21 -4.420 8.483 -4.084 1.00 62.45 H new ATOM 0 HG2 PRO A 21 -1.660 8.148 -2.936 1.00 21.31 H new ATOM 0 HG3 PRO A 21 -2.831 9.418 -2.640 1.00 21.31 H new ATOM 0 HD2 PRO A 21 -2.481 7.445 -0.838 1.00 1.13 H new ATOM 0 HD3 PRO A 21 -4.081 8.099 -1.127 1.00 1.13 H new ATOM 336 N ILE A 22 -1.816 5.110 -3.916 1.00 52.44 N ATOM 337 CA ILE A 22 -0.906 4.158 -4.568 1.00 45.15 C ATOM 338 C ILE A 22 -1.523 2.747 -4.591 1.00 14.51 C ATOM 339 O ILE A 22 -1.448 2.033 -5.599 1.00 75.14 O ATOM 340 CB ILE A 22 0.474 4.117 -3.857 1.00 33.41 C ATOM 341 CG1 ILE A 22 1.088 5.528 -3.806 1.00 53.05 C ATOM 342 CG2 ILE A 22 1.420 3.139 -4.559 1.00 11.33 C ATOM 343 CD1 ILE A 22 2.423 5.599 -3.090 1.00 14.35 C ATOM 0 H ILE A 22 -1.472 5.479 -3.030 1.00 52.44 H new ATOM 0 HA ILE A 22 -0.754 4.498 -5.592 1.00 45.15 H new ATOM 0 HB ILE A 22 0.326 3.765 -2.836 1.00 33.41 H new ATOM 0 HG12 ILE A 22 1.215 5.894 -4.825 1.00 53.05 H new ATOM 0 HG13 ILE A 22 0.387 6.200 -3.311 1.00 53.05 H new ATOM 0 HG21 ILE A 22 2.380 3.128 -4.043 1.00 11.33 H new ATOM 0 HG22 ILE A 22 0.987 2.139 -4.542 1.00 11.33 H new ATOM 0 HG23 ILE A 22 1.567 3.453 -5.592 1.00 11.33 H new ATOM 0 HD11 ILE A 22 2.786 6.627 -3.099 1.00 14.35 H new ATOM 0 HD12 ILE A 22 2.301 5.266 -2.059 1.00 14.35 H new ATOM 0 HD13 ILE A 22 3.142 4.956 -3.597 1.00 14.35 H new ATOM 355 N PHE A 23 -2.140 2.354 -3.473 1.00 44.52 N ATOM 356 CA PHE A 23 -2.893 1.097 -3.407 1.00 72.52 C ATOM 357 C PHE A 23 -4.077 1.122 -4.388 1.00 30.33 C ATOM 358 O PHE A 23 -4.232 0.227 -5.226 1.00 2.04 O ATOM 359 CB PHE A 23 -3.408 0.842 -1.978 1.00 11.31 C ATOM 360 CG PHE A 23 -2.326 0.541 -0.968 1.00 2.42 C ATOM 361 CD1 PHE A 23 -1.615 -0.649 -1.034 1.00 1.31 C ATOM 362 CD2 PHE A 23 -2.022 1.440 0.046 1.00 11.23 C ATOM 363 CE1 PHE A 23 -0.630 -0.938 -0.112 1.00 60.52 C ATOM 364 CE2 PHE A 23 -1.036 1.154 0.972 1.00 72.34 C ATOM 365 CZ PHE A 23 -0.338 -0.036 0.891 1.00 43.43 C ATOM 0 H PHE A 23 -2.133 2.886 -2.603 1.00 44.52 H new ATOM 0 HA PHE A 23 -2.218 0.288 -3.687 1.00 72.52 H new ATOM 0 HB2 PHE A 23 -3.966 1.717 -1.645 1.00 11.31 H new ATOM 0 HB3 PHE A 23 -4.109 0.007 -2.001 1.00 11.31 H new ATOM 0 HD1 PHE A 23 -1.836 -1.359 -1.818 1.00 1.31 H new ATOM 0 HD2 PHE A 23 -2.562 2.373 0.112 1.00 11.23 H new ATOM 0 HE1 PHE A 23 -0.088 -1.870 -0.175 1.00 60.52 H new ATOM 0 HE2 PHE A 23 -0.811 1.860 1.758 1.00 72.34 H new ATOM 0 HZ PHE A 23 0.435 -0.260 1.611 1.00 43.43 H new ATOM 375 N ILE A 24 -4.905 2.160 -4.282 1.00 15.02 N ATOM 376 CA ILE A 24 -6.067 2.331 -5.165 1.00 41.42 C ATOM 377 C ILE A 24 -5.644 2.372 -6.646 1.00 24.10 C ATOM 378 O ILE A 24 -6.352 1.866 -7.524 1.00 5.43 O ATOM 379 CB ILE A 24 -6.837 3.630 -4.813 1.00 2.51 C ATOM 380 CG1 ILE A 24 -7.258 3.616 -3.332 1.00 44.31 C ATOM 381 CG2 ILE A 24 -8.052 3.811 -5.723 1.00 44.21 C ATOM 382 CD1 ILE A 24 -7.912 4.902 -2.866 1.00 41.22 C ATOM 0 H ILE A 24 -4.795 2.902 -3.590 1.00 15.02 H new ATOM 0 HA ILE A 24 -6.720 1.472 -5.012 1.00 41.42 H new ATOM 0 HB ILE A 24 -6.172 4.478 -4.975 1.00 2.51 H new ATOM 0 HG12 ILE A 24 -7.949 2.789 -3.169 1.00 44.31 H new ATOM 0 HG13 ILE A 24 -6.379 3.423 -2.717 1.00 44.31 H new ATOM 0 HG21 ILE A 24 -8.574 4.729 -5.455 1.00 44.21 H new ATOM 0 HG22 ILE A 24 -7.724 3.870 -6.761 1.00 44.21 H new ATOM 0 HG23 ILE A 24 -8.726 2.963 -5.603 1.00 44.21 H new ATOM 0 HD11 ILE A 24 -8.180 4.813 -1.813 1.00 41.22 H new ATOM 0 HD12 ILE A 24 -7.217 5.731 -2.995 1.00 41.22 H new ATOM 0 HD13 ILE A 24 -8.811 5.087 -3.454 1.00 41.22 H new ATOM 394 N ASN A 25 -4.478 2.964 -6.905 1.00 40.43 N ATOM 395 CA ASN A 25 -3.920 3.065 -8.259 1.00 43.23 C ATOM 396 C ASN A 25 -3.746 1.679 -8.902 1.00 41.44 C ATOM 397 O ASN A 25 -4.161 1.453 -10.039 1.00 23.25 O ATOM 398 CB ASN A 25 -2.565 3.787 -8.218 1.00 72.11 C ATOM 399 CG ASN A 25 -1.984 4.032 -9.597 1.00 72.35 C ATOM 400 OD1 ASN A 25 -2.710 4.242 -10.565 1.00 24.01 O ATOM 401 ND2 ASN A 25 -0.672 3.999 -9.702 1.00 40.12 N ATOM 0 H ASN A 25 -3.892 3.387 -6.185 1.00 40.43 H new ATOM 0 HA ASN A 25 -4.623 3.636 -8.866 1.00 43.23 H new ATOM 0 HB2 ASN A 25 -2.683 4.741 -7.704 1.00 72.11 H new ATOM 0 HB3 ASN A 25 -1.861 3.195 -7.633 1.00 72.11 H new ATOM 0 HD21 ASN A 25 -0.229 4.151 -10.608 1.00 40.12 H new ATOM 0 HD22 ASN A 25 -0.099 3.822 -8.877 1.00 40.12 H new ATOM 408 N ASN A 26 -3.134 0.755 -8.162 1.00 1.03 N ATOM 409 CA ASN A 26 -2.899 -0.608 -8.660 1.00 62.35 C ATOM 410 C ASN A 26 -4.189 -1.451 -8.692 1.00 3.43 C ATOM 411 O ASN A 26 -4.189 -2.582 -9.175 1.00 23.23 O ATOM 412 CB ASN A 26 -1.815 -1.301 -7.822 1.00 53.21 C ATOM 413 CG ASN A 26 -0.416 -0.845 -8.209 1.00 43.31 C ATOM 414 OD1 ASN A 26 0.078 0.205 -7.578 1.00 23.31 O flip ATOM 415 ND2 ASN A 26 0.215 -1.435 -9.077 1.00 11.45 N flip ATOM 0 H ASN A 26 -2.791 0.921 -7.216 1.00 1.03 H new ATOM 0 HA ASN A 26 -2.552 -0.523 -9.690 1.00 62.35 H new ATOM 0 HB2 ASN A 26 -1.985 -1.092 -6.766 1.00 53.21 H new ATOM 0 HB3 ASN A 26 -1.893 -2.381 -7.950 1.00 53.21 H new ATOM 0 HD21 ASN A 26 -0.195 -2.243 -9.546 1.00 11.45 H new ATOM 0 HD22 ASN A 26 1.151 -1.119 -9.331 1.00 11.45 H new ATOM 422 N GLY A 27 -5.288 -0.896 -8.183 1.00 75.32 N ATOM 423 CA GLY A 27 -6.583 -1.564 -8.300 1.00 22.32 C ATOM 424 C GLY A 27 -7.175 -2.050 -6.980 1.00 72.41 C ATOM 425 O GLY A 27 -8.071 -2.895 -6.980 1.00 63.42 O ATOM 0 H GLY A 27 -5.309 -0.001 -7.694 1.00 75.32 H new ATOM 0 HA2 GLY A 27 -7.289 -0.878 -8.768 1.00 22.32 H new ATOM 0 HA3 GLY A 27 -6.477 -2.417 -8.970 1.00 22.32 H new ATOM 429 N MET A 28 -6.687 -1.539 -5.851 1.00 52.32 N ATOM 430 CA MET A 28 -7.271 -1.888 -4.551 1.00 50.43 C ATOM 431 C MET A 28 -8.650 -1.238 -4.354 1.00 65.41 C ATOM 432 O MET A 28 -8.884 -0.102 -4.766 1.00 3.32 O ATOM 433 CB MET A 28 -6.347 -1.474 -3.409 1.00 23.21 C ATOM 434 CG MET A 28 -5.037 -2.244 -3.373 1.00 23.31 C ATOM 435 SD MET A 28 -5.280 -4.002 -3.062 1.00 44.24 S ATOM 436 CE MET A 28 -3.584 -4.547 -2.877 1.00 54.21 C ATOM 0 H MET A 28 -5.900 -0.891 -5.806 1.00 52.32 H new ATOM 0 HA MET A 28 -7.395 -2.971 -4.540 1.00 50.43 H new ATOM 0 HB2 MET A 28 -6.130 -0.409 -3.497 1.00 23.21 H new ATOM 0 HB3 MET A 28 -6.868 -1.616 -2.462 1.00 23.21 H new ATOM 0 HG2 MET A 28 -4.517 -2.114 -4.322 1.00 23.31 H new ATOM 0 HG3 MET A 28 -4.395 -1.826 -2.598 1.00 23.31 H new ATOM 0 HE1 MET A 28 -3.557 -5.634 -2.803 1.00 54.21 H new ATOM 0 HE2 MET A 28 -3.003 -4.227 -3.742 1.00 54.21 H new ATOM 0 HE3 MET A 28 -3.158 -4.112 -1.973 1.00 54.21 H new ATOM 572 N GLU A 39 -5.153 -6.947 6.373 1.00 71.53 N ATOM 573 CA GLU A 39 -4.440 -7.960 5.577 1.00 51.34 C ATOM 574 C GLU A 39 -3.233 -7.366 4.836 1.00 34.03 C ATOM 575 O GLU A 39 -3.116 -6.146 4.671 1.00 24.24 O ATOM 576 CB GLU A 39 -5.395 -8.668 4.598 1.00 54.15 C ATOM 577 CG GLU A 39 -6.167 -7.744 3.662 1.00 61.42 C ATOM 578 CD GLU A 39 -7.268 -8.485 2.908 1.00 72.32 C ATOM 579 OE1 GLU A 39 -8.322 -8.777 3.521 1.00 25.04 O ATOM 580 OE2 GLU A 39 -7.082 -8.806 1.720 1.00 21.41 O ATOM 0 HA GLU A 39 -4.055 -8.703 6.275 1.00 51.34 H new ATOM 0 HB2 GLU A 39 -4.818 -9.369 3.996 1.00 54.15 H new ATOM 0 HB3 GLU A 39 -6.110 -9.256 5.174 1.00 54.15 H new ATOM 0 HG2 GLU A 39 -6.607 -6.930 4.238 1.00 61.42 H new ATOM 0 HG3 GLU A 39 -5.478 -7.294 2.947 1.00 61.42 H new ATOM 587 N SER A 40 -2.325 -8.245 4.410 1.00 3.43 N ATOM 588 CA SER A 40 -1.064 -7.829 3.777 1.00 21.32 C ATOM 589 C SER A 40 -1.263 -7.385 2.325 1.00 30.04 C ATOM 590 O SER A 40 -2.272 -7.700 1.694 1.00 12.22 O ATOM 591 CB SER A 40 -0.044 -8.977 3.810 1.00 70.23 C ATOM 592 OG SER A 40 -0.473 -10.073 3.013 1.00 45.35 O ATOM 0 H SER A 40 -2.437 -9.256 4.491 1.00 3.43 H new ATOM 0 HA SER A 40 -0.692 -6.978 4.348 1.00 21.32 H new ATOM 0 HB2 SER A 40 0.921 -8.619 3.451 1.00 70.23 H new ATOM 0 HB3 SER A 40 0.101 -9.308 4.838 1.00 70.23 H new ATOM 0 HG SER A 40 0.197 -10.788 3.052 1.00 45.35 H new ATOM 598 N ILE A 41 -0.281 -6.657 1.800 1.00 71.44 N ATOM 599 CA ILE A 41 -0.300 -6.207 0.409 1.00 2.33 C ATOM 600 C ILE A 41 -0.424 -7.386 -0.575 1.00 13.33 C ATOM 601 O ILE A 41 -1.206 -7.329 -1.528 1.00 74.14 O ATOM 602 CB ILE A 41 0.984 -5.403 0.111 1.00 55.45 C ATOM 603 CG1 ILE A 41 1.056 -4.182 1.045 1.00 72.01 C ATOM 604 CG2 ILE A 41 1.042 -4.979 -1.356 1.00 22.23 C ATOM 605 CD1 ILE A 41 2.465 -3.738 1.357 1.00 2.21 C ATOM 0 H ILE A 41 0.545 -6.364 2.321 1.00 71.44 H new ATOM 0 HA ILE A 41 -1.176 -5.574 0.272 1.00 2.33 H new ATOM 0 HB ILE A 41 1.849 -6.040 0.296 1.00 55.45 H new ATOM 0 HG12 ILE A 41 0.516 -3.353 0.587 1.00 72.01 H new ATOM 0 HG13 ILE A 41 0.544 -4.419 1.978 1.00 72.01 H new ATOM 0 HG21 ILE A 41 1.957 -4.415 -1.536 1.00 22.23 H new ATOM 0 HG22 ILE A 41 1.031 -5.865 -1.991 1.00 22.23 H new ATOM 0 HG23 ILE A 41 0.179 -4.355 -1.589 1.00 22.23 H new ATOM 0 HD11 ILE A 41 2.436 -2.873 2.020 1.00 2.21 H new ATOM 0 HD12 ILE A 41 3.003 -4.551 1.844 1.00 2.21 H new ATOM 0 HD13 ILE A 41 2.975 -3.469 0.432 1.00 2.21 H new ATOM 617 N GLU A 42 0.336 -8.455 -0.335 1.00 11.43 N ATOM 618 CA GLU A 42 0.300 -9.639 -1.203 1.00 13.52 C ATOM 619 C GLU A 42 -1.062 -10.349 -1.134 1.00 71.33 C ATOM 620 O GLU A 42 -1.594 -10.787 -2.159 1.00 61.41 O ATOM 621 CB GLU A 42 1.434 -10.620 -0.844 1.00 2.44 C ATOM 622 CG GLU A 42 1.430 -11.083 0.610 1.00 33.01 C ATOM 623 CD GLU A 42 2.445 -12.185 0.884 1.00 44.42 C ATOM 624 OE1 GLU A 42 3.619 -11.871 1.173 1.00 43.13 O ATOM 625 OE2 GLU A 42 2.069 -13.376 0.807 1.00 53.40 O ATOM 0 H GLU A 42 0.983 -8.528 0.450 1.00 11.43 H new ATOM 0 HA GLU A 42 0.448 -9.295 -2.227 1.00 13.52 H new ATOM 0 HB2 GLU A 42 1.360 -11.494 -1.491 1.00 2.44 H new ATOM 0 HB3 GLU A 42 2.391 -10.144 -1.059 1.00 2.44 H new ATOM 0 HG2 GLU A 42 1.641 -10.232 1.258 1.00 33.01 H new ATOM 0 HG3 GLU A 42 0.434 -11.441 0.869 1.00 33.01 H new ATOM 632 N ASP A 43 -1.628 -10.449 0.066 1.00 20.11 N ATOM 633 CA ASP A 43 -2.924 -11.107 0.253 1.00 71.34 C ATOM 634 C ASP A 43 -4.059 -10.294 -0.399 1.00 20.33 C ATOM 635 O ASP A 43 -4.875 -10.832 -1.150 1.00 32.44 O ATOM 636 CB ASP A 43 -3.189 -11.316 1.749 1.00 55.10 C ATOM 637 CG ASP A 43 -4.425 -12.153 2.013 1.00 42.35 C ATOM 638 OD1 ASP A 43 -4.631 -13.158 1.298 1.00 3.15 O ATOM 639 OD2 ASP A 43 -5.197 -11.818 2.934 1.00 41.12 O ATOM 0 H ASP A 43 -1.213 -10.085 0.923 1.00 20.11 H new ATOM 0 HA ASP A 43 -2.895 -12.079 -0.239 1.00 71.34 H new ATOM 0 HB2 ASP A 43 -2.324 -11.800 2.203 1.00 55.10 H new ATOM 0 HB3 ASP A 43 -3.302 -10.346 2.233 1.00 55.10 H new ATOM 644 N ALA A 44 -4.090 -8.993 -0.122 1.00 61.20 N ATOM 645 CA ALA A 44 -5.082 -8.091 -0.718 1.00 42.34 C ATOM 646 C ALA A 44 -4.983 -8.074 -2.254 1.00 33.12 C ATOM 647 O ALA A 44 -5.997 -8.139 -2.955 1.00 4.52 O ATOM 648 CB ALA A 44 -4.921 -6.684 -0.159 1.00 34.14 C ATOM 0 H ALA A 44 -3.438 -8.534 0.514 1.00 61.20 H new ATOM 0 HA ALA A 44 -6.071 -8.466 -0.455 1.00 42.34 H new ATOM 0 HB1 ALA A 44 -5.664 -6.026 -0.610 1.00 34.14 H new ATOM 0 HB2 ALA A 44 -5.062 -6.703 0.922 1.00 34.14 H new ATOM 0 HB3 ALA A 44 -3.922 -6.314 -0.388 1.00 34.14 H new ATOM 654 N CYS A 45 -3.759 -7.991 -2.777 1.00 15.44 N ATOM 655 CA CYS A 45 -3.538 -8.046 -4.229 1.00 12.01 C ATOM 656 C CYS A 45 -4.128 -9.323 -4.835 1.00 30.42 C ATOM 657 O CYS A 45 -4.712 -9.293 -5.916 1.00 10.31 O ATOM 658 CB CYS A 45 -2.043 -7.962 -4.558 1.00 52.02 C ATOM 659 SG CYS A 45 -1.317 -6.326 -4.303 1.00 13.03 S ATOM 0 H CYS A 45 -2.908 -7.886 -2.224 1.00 15.44 H new ATOM 0 HA CYS A 45 -4.047 -7.187 -4.666 1.00 12.01 H new ATOM 0 HB2 CYS A 45 -1.506 -8.685 -3.943 1.00 52.02 H new ATOM 0 HB3 CYS A 45 -1.894 -8.255 -5.597 1.00 52.02 H new ATOM 0 HG CYS A 45 -1.019 -6.175 -3.047 1.00 13.03 H new ATOM 665 N ALA A 46 -3.986 -10.436 -4.125 1.00 14.01 N ATOM 666 CA ALA A 46 -4.519 -11.723 -4.582 1.00 23.21 C ATOM 667 C ALA A 46 -6.053 -11.697 -4.723 1.00 34.51 C ATOM 668 O ALA A 46 -6.623 -12.437 -5.528 1.00 3.53 O ATOM 669 CB ALA A 46 -4.088 -12.827 -3.628 1.00 1.11 C ATOM 0 H ALA A 46 -3.505 -10.477 -3.227 1.00 14.01 H new ATOM 0 HA ALA A 46 -4.111 -11.921 -5.573 1.00 23.21 H new ATOM 0 HB1 ALA A 46 -4.487 -13.781 -3.972 1.00 1.11 H new ATOM 0 HB2 ALA A 46 -3.000 -12.878 -3.598 1.00 1.11 H new ATOM 0 HB3 ALA A 46 -4.469 -12.614 -2.629 1.00 1.11 H new ATOM 675 N VAL A 47 -6.717 -10.847 -3.938 1.00 11.51 N ATOM 676 CA VAL A 47 -8.174 -10.682 -4.026 1.00 41.31 C ATOM 677 C VAL A 47 -8.587 -10.064 -5.372 1.00 63.34 C ATOM 678 O VAL A 47 -9.490 -10.559 -6.047 1.00 24.20 O ATOM 679 CB VAL A 47 -8.712 -9.792 -2.874 1.00 0.44 C ATOM 680 CG1 VAL A 47 -10.230 -9.635 -2.960 1.00 4.45 C ATOM 681 CG2 VAL A 47 -8.307 -10.362 -1.518 1.00 3.13 C ATOM 0 H VAL A 47 -6.271 -10.260 -3.233 1.00 11.51 H new ATOM 0 HA VAL A 47 -8.609 -11.678 -3.942 1.00 41.31 H new ATOM 0 HB VAL A 47 -8.266 -8.803 -2.980 1.00 0.44 H new ATOM 0 HG11 VAL A 47 -10.578 -9.007 -2.140 1.00 4.45 H new ATOM 0 HG12 VAL A 47 -10.495 -9.171 -3.910 1.00 4.45 H new ATOM 0 HG13 VAL A 47 -10.702 -10.615 -2.891 1.00 4.45 H new ATOM 0 HG21 VAL A 47 -8.694 -9.723 -0.724 1.00 3.13 H new ATOM 0 HG22 VAL A 47 -8.717 -11.366 -1.408 1.00 3.13 H new ATOM 0 HG23 VAL A 47 -7.220 -10.405 -1.451 1.00 3.13 H new ATOM 691 N HIS A 48 -7.909 -8.983 -5.761 1.00 32.32 N ATOM 692 CA HIS A 48 -8.229 -8.264 -7.005 1.00 71.24 C ATOM 693 C HIS A 48 -7.393 -8.774 -8.199 1.00 25.01 C ATOM 694 O HIS A 48 -7.658 -8.418 -9.346 1.00 75.13 O ATOM 695 CB HIS A 48 -8.009 -6.756 -6.803 1.00 24.30 C ATOM 696 CG HIS A 48 -8.459 -5.908 -7.959 1.00 30.51 C ATOM 697 ND1 HIS A 48 -9.766 -5.506 -8.132 1.00 35.03 N ATOM 698 CD2 HIS A 48 -7.769 -5.378 -9.000 1.00 22.13 C ATOM 699 CE1 HIS A 48 -9.861 -4.771 -9.221 1.00 64.00 C ATOM 700 NE2 HIS A 48 -8.666 -4.678 -9.764 1.00 54.33 N ATOM 0 H HIS A 48 -7.133 -8.582 -5.235 1.00 32.32 H new ATOM 0 HA HIS A 48 -9.276 -8.452 -7.241 1.00 71.24 H new ATOM 0 HB2 HIS A 48 -8.541 -6.439 -5.906 1.00 24.30 H new ATOM 0 HB3 HIS A 48 -6.949 -6.575 -6.625 1.00 24.30 H new ATOM 0 HD2 HIS A 48 -6.712 -5.487 -9.191 1.00 22.13 H new ATOM 0 HE1 HIS A 48 -10.766 -4.321 -9.603 1.00 64.00 H new ATOM 0 HE2 HIS A 48 -8.443 -4.166 -10.618 1.00 54.33 H new ATOM 709 N GLY A 49 -6.388 -9.601 -7.922 1.00 1.21 N ATOM 710 CA GLY A 49 -5.523 -10.130 -8.979 1.00 30.32 C ATOM 711 C GLY A 49 -4.425 -9.155 -9.404 1.00 33.43 C ATOM 712 O GLY A 49 -4.048 -9.092 -10.578 1.00 61.22 O ATOM 0 H GLY A 49 -6.152 -9.919 -6.982 1.00 1.21 H new ATOM 0 HA2 GLY A 49 -5.064 -11.056 -8.634 1.00 30.32 H new ATOM 0 HA3 GLY A 49 -6.133 -10.381 -9.847 1.00 30.32 H new ATOM 716 N ILE A 50 -3.909 -8.401 -8.438 1.00 52.02 N ATOM 717 CA ILE A 50 -2.863 -7.401 -8.687 1.00 1.53 C ATOM 718 C ILE A 50 -1.461 -8.001 -8.497 1.00 44.21 C ATOM 719 O ILE A 50 -1.284 -8.963 -7.747 1.00 74.15 O ATOM 720 CB ILE A 50 -3.009 -6.197 -7.718 1.00 51.14 C ATOM 721 CG1 ILE A 50 -4.467 -5.717 -7.661 1.00 15.21 C ATOM 722 CG2 ILE A 50 -2.083 -5.051 -8.131 1.00 74.15 C ATOM 723 CD1 ILE A 50 -4.709 -4.620 -6.643 1.00 5.32 C ATOM 0 H ILE A 50 -4.199 -8.462 -7.462 1.00 52.02 H new ATOM 0 HA ILE A 50 -2.982 -7.068 -9.718 1.00 1.53 H new ATOM 0 HB ILE A 50 -2.718 -6.529 -6.721 1.00 51.14 H new ATOM 0 HG12 ILE A 50 -4.760 -5.356 -8.647 1.00 15.21 H new ATOM 0 HG13 ILE A 50 -5.110 -6.565 -7.428 1.00 15.21 H new ATOM 0 HG21 ILE A 50 -2.203 -4.219 -7.438 1.00 74.15 H new ATOM 0 HG22 ILE A 50 -1.049 -5.394 -8.111 1.00 74.15 H new ATOM 0 HG23 ILE A 50 -2.337 -4.723 -9.139 1.00 74.15 H new ATOM 0 HD11 ILE A 50 -5.760 -4.333 -6.660 1.00 5.32 H new ATOM 0 HD12 ILE A 50 -4.448 -4.982 -5.649 1.00 5.32 H new ATOM 0 HD13 ILE A 50 -4.093 -3.755 -6.887 1.00 5.32 H new ATOM 735 N ASP A 51 -0.470 -7.442 -9.188 1.00 31.11 N ATOM 736 CA ASP A 51 0.930 -7.786 -8.933 1.00 21.32 C ATOM 737 C ASP A 51 1.446 -6.973 -7.732 1.00 62.44 C ATOM 738 O ASP A 51 1.784 -5.790 -7.861 1.00 30.54 O ATOM 739 CB ASP A 51 1.792 -7.523 -10.176 1.00 71.25 C ATOM 740 CG ASP A 51 3.209 -8.068 -10.030 1.00 33.42 C ATOM 741 OD1 ASP A 51 4.023 -7.450 -9.321 1.00 64.53 O ATOM 742 OD2 ASP A 51 3.514 -9.123 -10.629 1.00 2.55 O ATOM 0 H ASP A 51 -0.608 -6.752 -9.926 1.00 31.11 H new ATOM 0 HA ASP A 51 0.998 -8.849 -8.701 1.00 21.32 H new ATOM 0 HB2 ASP A 51 1.319 -7.979 -11.046 1.00 71.25 H new ATOM 0 HB3 ASP A 51 1.836 -6.450 -10.363 1.00 71.25 H new ATOM 747 N ALA A 52 1.474 -7.608 -6.562 1.00 71.32 N ATOM 748 CA ALA A 52 1.882 -6.939 -5.325 1.00 14.24 C ATOM 749 C ALA A 52 3.351 -6.513 -5.357 1.00 71.25 C ATOM 750 O ALA A 52 3.725 -5.519 -4.738 1.00 61.33 O ATOM 751 CB ALA A 52 1.626 -7.844 -4.126 1.00 42.33 C ATOM 0 H ALA A 52 1.218 -8.588 -6.443 1.00 71.32 H new ATOM 0 HA ALA A 52 1.281 -6.035 -5.233 1.00 14.24 H new ATOM 0 HB1 ALA A 52 1.934 -7.334 -3.213 1.00 42.33 H new ATOM 0 HB2 ALA A 52 0.563 -8.080 -4.069 1.00 42.33 H new ATOM 0 HB3 ALA A 52 2.197 -8.766 -4.237 1.00 42.33 H new ATOM 757 N ASP A 53 4.174 -7.261 -6.082 1.00 51.30 N ATOM 758 CA ASP A 53 5.602 -6.968 -6.170 1.00 41.14 C ATOM 759 C ASP A 53 5.834 -5.558 -6.752 1.00 61.02 C ATOM 760 O ASP A 53 6.646 -4.788 -6.232 1.00 3.32 O ATOM 761 CB ASP A 53 6.301 -8.033 -7.020 1.00 52.33 C ATOM 762 CG ASP A 53 7.790 -8.096 -6.746 1.00 43.32 C ATOM 763 OD1 ASP A 53 8.547 -7.308 -7.343 1.00 53.13 O ATOM 764 OD2 ASP A 53 8.208 -8.932 -5.919 1.00 3.10 O ATOM 0 H ASP A 53 3.878 -8.076 -6.619 1.00 51.30 H new ATOM 0 HA ASP A 53 6.029 -6.988 -5.167 1.00 41.14 H new ATOM 0 HB2 ASP A 53 5.855 -9.007 -6.819 1.00 52.33 H new ATOM 0 HB3 ASP A 53 6.136 -7.819 -8.076 1.00 52.33 H new ATOM 769 N LYS A 54 5.095 -5.225 -7.814 1.00 73.54 N ATOM 770 CA LYS A 54 5.157 -3.885 -8.420 1.00 32.30 C ATOM 771 C LYS A 54 4.603 -2.821 -7.464 1.00 75.50 C ATOM 772 O LYS A 54 5.237 -1.793 -7.227 1.00 11.44 O ATOM 773 CB LYS A 54 4.366 -3.844 -9.735 1.00 41.23 C ATOM 774 CG LYS A 54 4.960 -4.693 -10.856 1.00 60.24 C ATOM 775 CD LYS A 54 4.109 -4.616 -12.124 1.00 64.53 C ATOM 776 CE LYS A 54 3.955 -3.181 -12.620 1.00 22.31 C ATOM 777 NZ LYS A 54 3.046 -3.091 -13.791 1.00 21.04 N ATOM 0 H LYS A 54 4.446 -5.863 -8.275 1.00 73.54 H new ATOM 0 HA LYS A 54 6.206 -3.668 -8.624 1.00 32.30 H new ATOM 0 HB2 LYS A 54 3.347 -4.180 -9.542 1.00 41.23 H new ATOM 0 HB3 LYS A 54 4.302 -2.810 -10.074 1.00 41.23 H new ATOM 0 HG2 LYS A 54 5.973 -4.354 -11.074 1.00 60.24 H new ATOM 0 HG3 LYS A 54 5.035 -5.730 -10.529 1.00 60.24 H new ATOM 0 HD2 LYS A 54 4.566 -5.223 -12.905 1.00 64.53 H new ATOM 0 HD3 LYS A 54 3.124 -5.039 -11.927 1.00 64.53 H new ATOM 0 HE2 LYS A 54 3.569 -2.558 -11.813 1.00 22.31 H new ATOM 0 HE3 LYS A 54 4.934 -2.784 -12.889 1.00 22.31 H new ATOM 0 HZ1 LYS A 54 2.970 -2.100 -14.096 1.00 21.04 H new ATOM 0 HZ2 LYS A 54 3.426 -3.665 -14.571 1.00 21.04 H new ATOM 0 HZ3 LYS A 54 2.105 -3.446 -13.528 1.00 21.04 H new ATOM 791 N LEU A 55 3.419 -3.086 -6.910 1.00 50.14 N ATOM 792 CA LEU A 55 2.777 -2.170 -5.954 1.00 53.21 C ATOM 793 C LEU A 55 3.725 -1.813 -4.798 1.00 44.43 C ATOM 794 O LEU A 55 3.853 -0.646 -4.416 1.00 5.14 O ATOM 795 CB LEU A 55 1.488 -2.814 -5.418 1.00 73.24 C ATOM 796 CG LEU A 55 0.835 -2.117 -4.210 1.00 44.10 C ATOM 797 CD1 LEU A 55 0.545 -0.648 -4.507 1.00 33.32 C ATOM 798 CD2 LEU A 55 -0.449 -2.843 -3.813 1.00 22.34 C ATOM 0 H LEU A 55 2.880 -3.930 -7.105 1.00 50.14 H new ATOM 0 HA LEU A 55 2.531 -1.242 -6.471 1.00 53.21 H new ATOM 0 HB2 LEU A 55 0.760 -2.850 -6.228 1.00 73.24 H new ATOM 0 HB3 LEU A 55 1.709 -3.845 -5.141 1.00 73.24 H new ATOM 0 HG LEU A 55 1.537 -2.157 -3.377 1.00 44.10 H new ATOM 0 HD11 LEU A 55 0.084 -0.184 -3.635 1.00 33.32 H new ATOM 0 HD12 LEU A 55 1.477 -0.133 -4.742 1.00 33.32 H new ATOM 0 HD13 LEU A 55 -0.134 -0.576 -5.357 1.00 33.32 H new ATOM 0 HD21 LEU A 55 -0.901 -2.341 -2.958 1.00 22.34 H new ATOM 0 HD22 LEU A 55 -1.147 -2.833 -4.651 1.00 22.34 H new ATOM 0 HD23 LEU A 55 -0.217 -3.874 -3.547 1.00 22.34 H new ATOM 810 N VAL A 56 4.396 -2.824 -4.257 1.00 65.41 N ATOM 811 CA VAL A 56 5.363 -2.627 -3.178 1.00 60.20 C ATOM 812 C VAL A 56 6.528 -1.727 -3.624 1.00 23.24 C ATOM 813 O VAL A 56 7.010 -0.904 -2.848 1.00 71.10 O ATOM 814 CB VAL A 56 5.894 -3.986 -2.662 1.00 21.45 C ATOM 815 CG1 VAL A 56 7.040 -3.795 -1.673 1.00 73.41 C ATOM 816 CG2 VAL A 56 4.758 -4.779 -2.022 1.00 51.43 C ATOM 0 H VAL A 56 4.288 -3.795 -4.549 1.00 65.41 H new ATOM 0 HA VAL A 56 4.846 -2.124 -2.361 1.00 60.20 H new ATOM 0 HB VAL A 56 6.284 -4.546 -3.512 1.00 21.45 H new ATOM 0 HG11 VAL A 56 7.390 -4.768 -1.330 1.00 73.41 H new ATOM 0 HG12 VAL A 56 7.858 -3.267 -2.162 1.00 73.41 H new ATOM 0 HG13 VAL A 56 6.691 -3.213 -0.820 1.00 73.41 H new ATOM 0 HG21 VAL A 56 5.139 -5.734 -1.661 1.00 51.43 H new ATOM 0 HG22 VAL A 56 4.346 -4.214 -1.186 1.00 51.43 H new ATOM 0 HG23 VAL A 56 3.977 -4.956 -2.761 1.00 51.43 H new ATOM 826 N LYS A 57 6.968 -1.870 -4.875 1.00 15.01 N ATOM 827 CA LYS A 57 8.015 -0.992 -5.422 1.00 22.15 C ATOM 828 C LYS A 57 7.557 0.474 -5.403 1.00 72.21 C ATOM 829 O LYS A 57 8.276 1.351 -4.928 1.00 2.42 O ATOM 830 CB LYS A 57 8.394 -1.407 -6.852 1.00 21.11 C ATOM 831 CG LYS A 57 8.945 -2.821 -6.950 1.00 41.10 C ATOM 832 CD LYS A 57 9.410 -3.158 -8.363 1.00 72.13 C ATOM 833 CE LYS A 57 9.932 -4.588 -8.461 1.00 35.34 C ATOM 834 NZ LYS A 57 10.983 -4.867 -7.444 1.00 60.23 N ATOM 0 H LYS A 57 6.623 -2.576 -5.526 1.00 15.01 H new ATOM 0 HA LYS A 57 8.897 -1.094 -4.790 1.00 22.15 H new ATOM 0 HB2 LYS A 57 7.515 -1.324 -7.491 1.00 21.11 H new ATOM 0 HB3 LYS A 57 9.136 -0.709 -7.239 1.00 21.11 H new ATOM 0 HG2 LYS A 57 9.779 -2.933 -6.258 1.00 41.10 H new ATOM 0 HG3 LYS A 57 8.177 -3.531 -6.642 1.00 41.10 H new ATOM 0 HD2 LYS A 57 8.582 -3.025 -9.060 1.00 72.13 H new ATOM 0 HD3 LYS A 57 10.194 -2.463 -8.663 1.00 72.13 H new ATOM 0 HE2 LYS A 57 9.105 -5.286 -8.329 1.00 35.34 H new ATOM 0 HE3 LYS A 57 10.338 -4.759 -9.458 1.00 35.34 H new ATOM 0 HZ1 LYS A 57 11.718 -5.473 -7.862 1.00 60.23 H new ATOM 0 HZ2 LYS A 57 11.409 -3.972 -7.131 1.00 60.23 H new ATOM 0 HZ3 LYS A 57 10.557 -5.352 -6.628 1.00 60.23 H new ATOM 848 N GLU A 58 6.345 0.720 -5.904 1.00 3.35 N ATOM 849 CA GLU A 58 5.745 2.063 -5.887 1.00 60.04 C ATOM 850 C GLU A 58 5.669 2.629 -4.456 1.00 54.43 C ATOM 851 O GLU A 58 5.877 3.828 -4.237 1.00 14.22 O ATOM 852 CB GLU A 58 4.348 2.010 -6.523 1.00 35.32 C ATOM 853 CG GLU A 58 4.378 1.743 -8.023 1.00 24.21 C ATOM 854 CD GLU A 58 2.998 1.521 -8.621 1.00 1.34 C ATOM 855 OE1 GLU A 58 2.133 2.417 -8.501 1.00 43.23 O ATOM 856 OE2 GLU A 58 2.772 0.450 -9.218 1.00 30.03 O ATOM 0 H GLU A 58 5.754 0.005 -6.329 1.00 3.35 H new ATOM 0 HA GLU A 58 6.380 2.732 -6.467 1.00 60.04 H new ATOM 0 HB2 GLU A 58 3.763 1.231 -6.034 1.00 35.32 H new ATOM 0 HB3 GLU A 58 3.837 2.955 -6.339 1.00 35.32 H new ATOM 0 HG2 GLU A 58 4.853 2.585 -8.526 1.00 24.21 H new ATOM 0 HG3 GLU A 58 4.996 0.866 -8.217 1.00 24.21 H new ATOM 863 N LEU A 59 5.364 1.764 -3.490 1.00 73.01 N ATOM 864 CA LEU A 59 5.367 2.145 -2.072 1.00 11.03 C ATOM 865 C LEU A 59 6.786 2.508 -1.591 1.00 70.42 C ATOM 866 O LEU A 59 6.998 3.570 -1.003 1.00 14.24 O ATOM 867 CB LEU A 59 4.799 1.003 -1.220 1.00 60.45 C ATOM 868 CG LEU A 59 3.336 0.634 -1.518 1.00 64.31 C ATOM 869 CD1 LEU A 59 2.936 -0.635 -0.778 1.00 62.40 C ATOM 870 CD2 LEU A 59 2.400 1.786 -1.153 1.00 62.24 C ATOM 0 H LEU A 59 5.110 0.791 -3.661 1.00 73.01 H new ATOM 0 HA LEU A 59 4.738 3.028 -1.959 1.00 11.03 H new ATOM 0 HB2 LEU A 59 5.418 0.118 -1.367 1.00 60.45 H new ATOM 0 HB3 LEU A 59 4.881 1.279 -0.169 1.00 60.45 H new ATOM 0 HG LEU A 59 3.247 0.447 -2.588 1.00 64.31 H new ATOM 0 HD11 LEU A 59 1.897 -0.876 -1.004 1.00 62.40 H new ATOM 0 HD12 LEU A 59 3.577 -1.458 -1.094 1.00 62.40 H new ATOM 0 HD13 LEU A 59 3.047 -0.481 0.295 1.00 62.40 H new ATOM 0 HD21 LEU A 59 1.371 1.502 -1.372 1.00 62.24 H new ATOM 0 HD22 LEU A 59 2.496 2.010 -0.091 1.00 62.24 H new ATOM 0 HD23 LEU A 59 2.665 2.669 -1.735 1.00 62.24 H new ATOM 882 N ASN A 60 7.753 1.620 -1.850 1.00 4.54 N ATOM 883 CA ASN A 60 9.157 1.863 -1.478 1.00 72.12 C ATOM 884 C ASN A 60 9.659 3.205 -2.028 1.00 0.12 C ATOM 885 O ASN A 60 10.139 4.049 -1.269 1.00 44.03 O ATOM 886 CB ASN A 60 10.064 0.726 -1.978 1.00 5.31 C ATOM 887 CG ASN A 60 10.061 -0.481 -1.057 1.00 53.12 C ATOM 888 OD1 ASN A 60 10.838 -0.551 -0.116 1.00 12.41 O ATOM 889 ND2 ASN A 60 9.207 -1.445 -1.320 1.00 61.24 N ATOM 0 H ASN A 60 7.592 0.727 -2.315 1.00 4.54 H new ATOM 0 HA ASN A 60 9.200 1.898 -0.389 1.00 72.12 H new ATOM 0 HB2 ASN A 60 9.739 0.419 -2.972 1.00 5.31 H new ATOM 0 HB3 ASN A 60 11.084 1.098 -2.077 1.00 5.31 H new ATOM 0 HD21 ASN A 60 9.181 -2.278 -0.732 1.00 61.24 H new ATOM 0 HD22 ASN A 60 8.570 -1.360 -2.112 1.00 61.24 H new ATOM 896 N GLU A 61 9.535 3.394 -3.344 1.00 42.15 N ATOM 897 CA GLU A 61 9.941 4.647 -3.995 1.00 20.20 C ATOM 898 C GLU A 61 9.394 5.860 -3.230 1.00 75.44 C ATOM 899 O GLU A 61 10.137 6.772 -2.872 1.00 63.42 O ATOM 900 CB GLU A 61 9.435 4.683 -5.449 1.00 31.34 C ATOM 901 CG GLU A 61 9.954 3.546 -6.327 1.00 53.30 C ATOM 902 CD GLU A 61 9.406 3.608 -7.749 1.00 54.12 C ATOM 903 OE1 GLU A 61 8.313 3.058 -8.001 1.00 75.30 O ATOM 904 OE2 GLU A 61 10.067 4.214 -8.621 1.00 33.03 O ATOM 0 H GLU A 61 9.156 2.695 -3.983 1.00 42.15 H new ATOM 0 HA GLU A 61 11.030 4.691 -3.992 1.00 20.20 H new ATOM 0 HB2 GLU A 61 8.345 4.652 -5.442 1.00 31.34 H new ATOM 0 HB3 GLU A 61 9.724 5.633 -5.898 1.00 31.34 H new ATOM 0 HG2 GLU A 61 11.043 3.584 -6.359 1.00 53.30 H new ATOM 0 HG3 GLU A 61 9.682 2.591 -5.878 1.00 53.30 H new ATOM 911 N TYR A 62 8.092 5.830 -2.952 1.00 61.12 N ATOM 912 CA TYR A 62 7.401 6.926 -2.260 1.00 20.14 C ATOM 913 C TYR A 62 8.058 7.271 -0.910 1.00 24.51 C ATOM 914 O TYR A 62 8.329 8.440 -0.623 1.00 64.12 O ATOM 915 CB TYR A 62 5.930 6.541 -2.052 1.00 33.43 C ATOM 916 CG TYR A 62 5.081 7.620 -1.404 1.00 11.34 C ATOM 917 CD1 TYR A 62 4.638 8.716 -2.137 1.00 45.45 C ATOM 918 CD2 TYR A 62 4.705 7.532 -0.066 1.00 14.33 C ATOM 919 CE1 TYR A 62 3.854 9.693 -1.557 1.00 71.42 C ATOM 920 CE2 TYR A 62 3.917 8.503 0.519 1.00 11.54 C ATOM 921 CZ TYR A 62 3.493 9.582 -0.229 1.00 61.13 C ATOM 922 OH TYR A 62 2.703 10.551 0.350 1.00 53.03 O ATOM 0 H TYR A 62 7.484 5.049 -3.198 1.00 61.12 H new ATOM 0 HA TYR A 62 7.472 7.817 -2.883 1.00 20.14 H new ATOM 0 HB2 TYR A 62 5.495 6.286 -3.018 1.00 33.43 H new ATOM 0 HB3 TYR A 62 5.886 5.643 -1.435 1.00 33.43 H new ATOM 0 HD1 TYR A 62 4.912 8.804 -3.178 1.00 45.45 H new ATOM 0 HD2 TYR A 62 5.035 6.690 0.524 1.00 14.33 H new ATOM 0 HE1 TYR A 62 3.524 10.541 -2.140 1.00 71.42 H new ATOM 0 HE2 TYR A 62 3.634 8.418 1.558 1.00 11.54 H new ATOM 0 HH TYR A 62 2.540 10.322 1.289 1.00 53.03 H new ATOM 932 N PHE A 63 8.315 6.256 -0.085 1.00 45.45 N ATOM 933 CA PHE A 63 8.936 6.472 1.227 1.00 31.45 C ATOM 934 C PHE A 63 10.374 6.996 1.096 1.00 54.54 C ATOM 935 O PHE A 63 10.817 7.832 1.886 1.00 40.33 O ATOM 936 CB PHE A 63 8.912 5.182 2.058 1.00 70.11 C ATOM 937 CG PHE A 63 7.528 4.816 2.536 1.00 24.53 C ATOM 938 CD1 PHE A 63 6.923 5.545 3.550 1.00 52.44 C ATOM 939 CD2 PHE A 63 6.834 3.754 1.977 1.00 31.02 C ATOM 940 CE1 PHE A 63 5.655 5.225 3.991 1.00 65.51 C ATOM 941 CE2 PHE A 63 5.566 3.430 2.416 1.00 44.24 C ATOM 942 CZ PHE A 63 4.976 4.165 3.426 1.00 73.32 C ATOM 0 H PHE A 63 8.105 5.281 -0.298 1.00 45.45 H new ATOM 0 HA PHE A 63 8.350 7.233 1.742 1.00 31.45 H new ATOM 0 HB2 PHE A 63 9.313 4.363 1.460 1.00 70.11 H new ATOM 0 HB3 PHE A 63 9.569 5.299 2.920 1.00 70.11 H new ATOM 0 HD1 PHE A 63 7.451 6.373 4.000 1.00 52.44 H new ATOM 0 HD2 PHE A 63 7.291 3.174 1.189 1.00 31.02 H new ATOM 0 HE1 PHE A 63 5.194 5.804 4.778 1.00 65.51 H new ATOM 0 HE2 PHE A 63 5.035 2.602 1.970 1.00 44.24 H new ATOM 0 HZ PHE A 63 3.985 3.910 3.773 1.00 73.32 H new