USER MOD reduce.3.24.130724 H: found=0, std=0, add=388, rem=0, adj=10 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 165:sc= -0.484 (180deg=-0.55) USER MOD Set 1.2: A 45 CYS SG : rot 74:sc= -0.562 USER MOD Set 2.1: A 4 THR OG1 : rot 180:sc= -1.44 USER MOD Set 2.2: A 7 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ -112:sc= 1.2 (180deg=-0.268) USER MOD Single : A 14 GLN : amide:sc= -0.35 X(o=-0.35,f=-0.55) USER MOD Single : A 15 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 19 THR OG1 : rot -85:sc= -0.186 USER MOD Single : A 25 ASN : amide:sc= 0.232 K(o=0.23,f=-0.44) USER MOD Single : A 26 ASN : amide:sc= -0.0526! K(o=-0.053!,f=-0.81) USER MOD Single : A 40 SER OG : rot -97:sc= 0.611 USER MOD Single : A 48 HIS : no HD1:sc= -0.725 X(o=-0.72,f=-0.37) USER MOD Single : A 54 LYS NZ :NH3+ -169:sc= -0.0222 (180deg=-0.188) USER MOD Single : A 57 LYS NZ :NH3+ 158:sc= 1.15 (180deg=0.785) USER MOD Single : A 60 ASN :FLIP amide:sc= 0.85 F(o=-0.2,f=0.85) USER MOD Single : A 62 TYR OH : rot -166:sc= 0.652 USER MOD ----------------------------------------------------------------- ATOM 42 N ILE A 3 9.624 -1.585 2.678 1.00 11.33 N ATOM 43 CA ILE A 3 8.279 -2.163 2.675 1.00 11.45 C ATOM 44 C ILE A 3 8.273 -3.555 2.025 1.00 14.42 C ATOM 45 O ILE A 3 8.908 -3.768 0.989 1.00 13.12 O ATOM 46 CB ILE A 3 7.274 -1.247 1.926 1.00 24.04 C ATOM 47 CG1 ILE A 3 7.309 0.181 2.501 1.00 53.41 C ATOM 48 CG2 ILE A 3 5.857 -1.824 1.992 1.00 45.22 C ATOM 49 CD1 ILE A 3 6.949 0.267 3.970 1.00 61.01 C ATOM 0 HA ILE A 3 7.971 -2.254 3.717 1.00 11.45 H new ATOM 0 HB ILE A 3 7.571 -1.201 0.878 1.00 24.04 H new ATOM 0 HG12 ILE A 3 8.308 0.594 2.358 1.00 53.41 H new ATOM 0 HG13 ILE A 3 6.621 0.807 1.932 1.00 53.41 H new ATOM 0 HG21 ILE A 3 5.171 -1.165 1.460 1.00 45.22 H new ATOM 0 HG22 ILE A 3 5.844 -2.811 1.529 1.00 45.22 H new ATOM 0 HG23 ILE A 3 5.546 -1.908 3.033 1.00 45.22 H new ATOM 0 HD11 ILE A 3 6.998 1.306 4.296 1.00 61.01 H new ATOM 0 HD12 ILE A 3 5.939 -0.113 4.120 1.00 61.01 H new ATOM 0 HD13 ILE A 3 7.651 -0.329 4.552 1.00 61.01 H new ATOM 61 N THR A 4 7.563 -4.495 2.645 1.00 20.41 N ATOM 62 CA THR A 4 7.427 -5.862 2.110 1.00 22.14 C ATOM 63 C THR A 4 5.955 -6.203 1.852 1.00 43.04 C ATOM 64 O THR A 4 5.060 -5.591 2.432 1.00 31.41 O ATOM 65 CB THR A 4 8.003 -6.921 3.082 1.00 21.21 C ATOM 66 OG1 THR A 4 7.217 -6.963 4.281 1.00 44.31 O ATOM 67 CG2 THR A 4 9.456 -6.615 3.436 1.00 4.54 C ATOM 0 H THR A 4 7.068 -4.341 3.523 1.00 20.41 H new ATOM 0 HA THR A 4 7.990 -5.886 1.177 1.00 22.14 H new ATOM 0 HB THR A 4 7.967 -7.890 2.583 1.00 21.21 H new ATOM 0 HG1 THR A 4 7.586 -7.636 4.890 1.00 44.31 H new ATOM 0 HG21 THR A 4 9.832 -7.376 4.120 1.00 4.54 H new ATOM 0 HG22 THR A 4 10.059 -6.613 2.528 1.00 4.54 H new ATOM 0 HG23 THR A 4 9.516 -5.637 3.913 1.00 4.54 H new ATOM 75 N LYS A 5 5.701 -7.196 1.000 1.00 31.32 N ATOM 76 CA LYS A 5 4.324 -7.619 0.700 1.00 50.42 C ATOM 77 C LYS A 5 3.686 -8.345 1.900 1.00 35.11 C ATOM 78 O LYS A 5 2.478 -8.595 1.921 1.00 63.10 O ATOM 79 CB LYS A 5 4.322 -8.517 -0.539 1.00 14.14 C ATOM 80 CG LYS A 5 5.159 -9.776 -0.368 1.00 41.51 C ATOM 81 CD LYS A 5 5.466 -10.447 -1.702 1.00 21.32 C ATOM 82 CE LYS A 5 6.382 -11.646 -1.508 1.00 71.34 C ATOM 83 NZ LYS A 5 5.686 -12.772 -0.830 1.00 72.22 N ATOM 0 H LYS A 5 6.422 -7.722 0.506 1.00 31.32 H new ATOM 0 HA LYS A 5 3.724 -6.731 0.501 1.00 50.42 H new ATOM 0 HB2 LYS A 5 3.296 -8.800 -0.773 1.00 14.14 H new ATOM 0 HB3 LYS A 5 4.699 -7.951 -1.391 1.00 14.14 H new ATOM 0 HG2 LYS A 5 6.093 -9.524 0.134 1.00 41.51 H new ATOM 0 HG3 LYS A 5 4.630 -10.478 0.277 1.00 41.51 H new ATOM 0 HD2 LYS A 5 4.537 -10.766 -2.175 1.00 21.32 H new ATOM 0 HD3 LYS A 5 5.936 -9.730 -2.375 1.00 21.32 H new ATOM 0 HE2 LYS A 5 6.753 -11.980 -2.477 1.00 71.34 H new ATOM 0 HE3 LYS A 5 7.250 -11.348 -0.919 1.00 71.34 H new ATOM 0 HZ1 LYS A 5 6.088 -12.908 0.119 1.00 72.22 H new ATOM 0 HZ2 LYS A 5 4.672 -12.555 -0.749 1.00 72.22 H new ATOM 0 HZ3 LYS A 5 5.810 -13.642 -1.386 1.00 72.22 H new ATOM 97 N ASP A 6 4.517 -8.678 2.888 1.00 2.41 N ATOM 98 CA ASP A 6 4.062 -9.296 4.138 1.00 62.55 C ATOM 99 C ASP A 6 3.417 -8.250 5.067 1.00 61.11 C ATOM 100 O ASP A 6 2.578 -8.581 5.908 1.00 65.31 O ATOM 101 CB ASP A 6 5.258 -9.961 4.833 1.00 43.21 C ATOM 102 CG ASP A 6 4.897 -10.629 6.153 1.00 41.01 C ATOM 103 OD1 ASP A 6 4.488 -11.809 6.139 1.00 53.05 O ATOM 104 OD2 ASP A 6 5.052 -9.985 7.216 1.00 23.02 O ATOM 0 H ASP A 6 5.525 -8.528 2.846 1.00 2.41 H new ATOM 0 HA ASP A 6 3.306 -10.047 3.909 1.00 62.55 H new ATOM 0 HB2 ASP A 6 5.689 -10.705 4.164 1.00 43.21 H new ATOM 0 HB3 ASP A 6 6.027 -9.210 5.013 1.00 43.21 H new ATOM 109 N MET A 7 3.813 -6.990 4.899 1.00 52.14 N ATOM 110 CA MET A 7 3.301 -5.893 5.725 1.00 20.21 C ATOM 111 C MET A 7 1.805 -5.633 5.478 1.00 4.02 C ATOM 112 O MET A 7 1.274 -5.921 4.404 1.00 51.04 O ATOM 113 CB MET A 7 4.113 -4.616 5.465 1.00 11.55 C ATOM 114 CG MET A 7 5.565 -4.716 5.912 1.00 15.24 C ATOM 115 SD MET A 7 6.525 -3.245 5.507 1.00 61.41 S ATOM 116 CE MET A 7 8.100 -3.654 6.258 1.00 32.11 C ATOM 0 H MET A 7 4.491 -6.700 4.194 1.00 52.14 H new ATOM 0 HA MET A 7 3.411 -6.188 6.769 1.00 20.21 H new ATOM 0 HB2 MET A 7 4.084 -4.388 4.400 1.00 11.55 H new ATOM 0 HB3 MET A 7 3.639 -3.782 5.982 1.00 11.55 H new ATOM 0 HG2 MET A 7 5.598 -4.880 6.989 1.00 15.24 H new ATOM 0 HG3 MET A 7 6.026 -5.585 5.443 1.00 15.24 H new ATOM 0 HE1 MET A 7 8.804 -2.839 6.093 1.00 32.11 H new ATOM 0 HE2 MET A 7 7.964 -3.805 7.329 1.00 32.11 H new ATOM 0 HE3 MET A 7 8.491 -4.567 5.809 1.00 32.11 H new ATOM 126 N ILE A 8 1.136 -5.079 6.486 1.00 23.25 N ATOM 127 CA ILE A 8 -0.301 -4.793 6.416 1.00 53.13 C ATOM 128 C ILE A 8 -0.570 -3.437 5.737 1.00 23.10 C ATOM 129 O ILE A 8 0.105 -2.449 6.028 1.00 24.20 O ATOM 130 CB ILE A 8 -0.923 -4.779 7.837 1.00 24.32 C ATOM 131 CG1 ILE A 8 -0.649 -6.111 8.563 1.00 0.24 C ATOM 132 CG2 ILE A 8 -2.423 -4.489 7.775 1.00 51.22 C ATOM 133 CD1 ILE A 8 -1.221 -7.331 7.868 1.00 23.15 C ATOM 0 H ILE A 8 1.569 -4.816 7.371 1.00 23.25 H new ATOM 0 HA ILE A 8 -0.760 -5.583 5.821 1.00 53.13 H new ATOM 0 HB ILE A 8 -0.451 -3.978 8.406 1.00 24.32 H new ATOM 0 HG12 ILE A 8 0.428 -6.239 8.668 1.00 0.24 H new ATOM 0 HG13 ILE A 8 -1.063 -6.054 9.570 1.00 0.24 H new ATOM 0 HG21 ILE A 8 -2.835 -4.485 8.784 1.00 51.22 H new ATOM 0 HG22 ILE A 8 -2.587 -3.516 7.312 1.00 51.22 H new ATOM 0 HG23 ILE A 8 -2.918 -5.259 7.184 1.00 51.22 H new ATOM 0 HD11 ILE A 8 -0.982 -8.224 8.446 1.00 23.15 H new ATOM 0 HD12 ILE A 8 -2.303 -7.230 7.787 1.00 23.15 H new ATOM 0 HD13 ILE A 8 -0.789 -7.418 6.871 1.00 23.15 H new ATOM 145 N ILE A 9 -1.562 -3.387 4.846 1.00 61.44 N ATOM 146 CA ILE A 9 -1.918 -2.136 4.153 1.00 4.14 C ATOM 147 C ILE A 9 -2.244 -1.007 5.148 1.00 65.12 C ATOM 148 O ILE A 9 -1.681 0.088 5.069 1.00 51.42 O ATOM 149 CB ILE A 9 -3.124 -2.334 3.197 1.00 13.35 C ATOM 150 CG1 ILE A 9 -2.780 -3.364 2.109 1.00 1.30 C ATOM 151 CG2 ILE A 9 -3.546 -1.005 2.566 1.00 71.05 C ATOM 152 CD1 ILE A 9 -3.871 -3.551 1.074 1.00 70.25 C ATOM 0 H ILE A 9 -2.133 -4.190 4.585 1.00 61.44 H new ATOM 0 HA ILE A 9 -1.044 -1.851 3.568 1.00 4.14 H new ATOM 0 HB ILE A 9 -3.964 -2.711 3.780 1.00 13.35 H new ATOM 0 HG12 ILE A 9 -1.864 -3.054 1.605 1.00 1.30 H new ATOM 0 HG13 ILE A 9 -2.574 -4.324 2.583 1.00 1.30 H new ATOM 0 HG21 ILE A 9 -4.393 -1.171 1.900 1.00 71.05 H new ATOM 0 HG22 ILE A 9 -3.833 -0.305 3.350 1.00 71.05 H new ATOM 0 HG23 ILE A 9 -2.713 -0.592 1.997 1.00 71.05 H new ATOM 0 HD11 ILE A 9 -3.554 -4.293 0.341 1.00 70.25 H new ATOM 0 HD12 ILE A 9 -4.783 -3.892 1.564 1.00 70.25 H new ATOM 0 HD13 ILE A 9 -4.062 -2.603 0.571 1.00 70.25 H new ATOM 164 N ALA A 10 -3.147 -1.283 6.088 1.00 33.12 N ATOM 165 CA ALA A 10 -3.506 -0.306 7.127 1.00 3.43 C ATOM 166 C ALA A 10 -2.282 0.107 7.965 1.00 31.30 C ATOM 167 O ALA A 10 -2.228 1.212 8.506 1.00 20.02 O ATOM 168 CB ALA A 10 -4.603 -0.867 8.026 1.00 32.14 C ATOM 0 H ALA A 10 -3.645 -2.171 6.156 1.00 33.12 H new ATOM 0 HA ALA A 10 -3.880 0.588 6.627 1.00 3.43 H new ATOM 0 HB1 ALA A 10 -4.858 -0.133 8.790 1.00 32.14 H new ATOM 0 HB2 ALA A 10 -5.486 -1.089 7.427 1.00 32.14 H new ATOM 0 HB3 ALA A 10 -4.250 -1.781 8.504 1.00 32.14 H new ATOM 174 N ASP A 11 -1.302 -0.787 8.060 1.00 72.22 N ATOM 175 CA ASP A 11 -0.063 -0.506 8.789 1.00 50.45 C ATOM 176 C ASP A 11 0.843 0.440 7.983 1.00 22.44 C ATOM 177 O ASP A 11 1.450 1.359 8.536 1.00 34.01 O ATOM 178 CB ASP A 11 0.667 -1.815 9.104 1.00 43.14 C ATOM 179 CG ASP A 11 1.861 -1.603 10.012 1.00 4.13 C ATOM 180 OD1 ASP A 11 1.654 -1.390 11.220 1.00 65.53 O ATOM 181 OD2 ASP A 11 3.008 -1.652 9.527 1.00 24.23 O ATOM 0 H ASP A 11 -1.340 -1.716 7.641 1.00 72.22 H new ATOM 0 HA ASP A 11 -0.316 -0.010 9.726 1.00 50.45 H new ATOM 0 HB2 ASP A 11 -0.027 -2.511 9.576 1.00 43.14 H new ATOM 0 HB3 ASP A 11 0.998 -2.277 8.174 1.00 43.14 H new ATOM 186 N VAL A 12 0.922 0.213 6.674 1.00 54.24 N ATOM 187 CA VAL A 12 1.644 1.114 5.769 1.00 22.41 C ATOM 188 C VAL A 12 1.062 2.538 5.847 1.00 74.21 C ATOM 189 O VAL A 12 1.794 3.531 5.808 1.00 12.32 O ATOM 190 CB VAL A 12 1.589 0.610 4.301 1.00 62.21 C ATOM 191 CG1 VAL A 12 2.296 1.583 3.355 1.00 64.35 C ATOM 192 CG2 VAL A 12 2.191 -0.793 4.187 1.00 33.33 C ATOM 0 H VAL A 12 0.494 -0.589 6.212 1.00 54.24 H new ATOM 0 HA VAL A 12 2.686 1.130 6.089 1.00 22.41 H new ATOM 0 HB VAL A 12 0.542 0.558 4.004 1.00 62.21 H new ATOM 0 HG11 VAL A 12 2.241 1.203 2.335 1.00 64.35 H new ATOM 0 HG12 VAL A 12 1.811 2.558 3.406 1.00 64.35 H new ATOM 0 HG13 VAL A 12 3.341 1.682 3.649 1.00 64.35 H new ATOM 0 HG21 VAL A 12 2.142 -1.127 3.150 1.00 33.33 H new ATOM 0 HG22 VAL A 12 3.231 -0.770 4.512 1.00 33.33 H new ATOM 0 HG23 VAL A 12 1.629 -1.482 4.817 1.00 33.33 H new ATOM 202 N LEU A 13 -0.262 2.623 5.976 1.00 24.04 N ATOM 203 CA LEU A 13 -0.949 3.909 6.153 1.00 24.33 C ATOM 204 C LEU A 13 -0.492 4.623 7.437 1.00 62.43 C ATOM 205 O LEU A 13 -0.490 5.850 7.502 1.00 14.51 O ATOM 206 CB LEU A 13 -2.471 3.706 6.178 1.00 14.44 C ATOM 207 CG LEU A 13 -3.084 3.148 4.882 1.00 5.41 C ATOM 208 CD1 LEU A 13 -4.591 2.957 5.039 1.00 10.23 C ATOM 209 CD2 LEU A 13 -2.770 4.064 3.698 1.00 54.44 C ATOM 0 H LEU A 13 -0.885 1.815 5.962 1.00 24.04 H new ATOM 0 HA LEU A 13 -0.686 4.541 5.305 1.00 24.33 H new ATOM 0 HB2 LEU A 13 -2.717 3.030 6.997 1.00 14.44 H new ATOM 0 HB3 LEU A 13 -2.944 4.662 6.401 1.00 14.44 H new ATOM 0 HG LEU A 13 -2.638 2.174 4.683 1.00 5.41 H new ATOM 0 HD11 LEU A 13 -5.006 2.562 4.112 1.00 10.23 H new ATOM 0 HD12 LEU A 13 -4.786 2.257 5.852 1.00 10.23 H new ATOM 0 HD13 LEU A 13 -5.058 3.916 5.266 1.00 10.23 H new ATOM 0 HD21 LEU A 13 -3.212 3.651 2.791 1.00 54.44 H new ATOM 0 HD22 LEU A 13 -3.184 5.055 3.885 1.00 54.44 H new ATOM 0 HD23 LEU A 13 -1.690 4.139 3.573 1.00 54.44 H new ATOM 221 N GLN A 14 -0.106 3.849 8.455 1.00 3.32 N ATOM 222 CA GLN A 14 0.424 4.419 9.704 1.00 53.43 C ATOM 223 C GLN A 14 1.751 5.153 9.456 1.00 41.51 C ATOM 224 O GLN A 14 2.083 6.118 10.153 1.00 73.45 O ATOM 225 CB GLN A 14 0.634 3.322 10.758 1.00 32.13 C ATOM 226 CG GLN A 14 -0.630 2.551 11.116 1.00 30.20 C ATOM 227 CD GLN A 14 -0.383 1.468 12.154 1.00 4.23 C ATOM 228 OE1 GLN A 14 0.490 1.591 13.010 1.00 64.42 O ATOM 229 NE2 GLN A 14 -1.147 0.399 12.083 1.00 31.32 N ATOM 0 H GLN A 14 -0.149 2.830 8.443 1.00 3.32 H new ATOM 0 HA GLN A 14 -0.310 5.134 10.075 1.00 53.43 H new ATOM 0 HB2 GLN A 14 1.383 2.620 10.391 1.00 32.13 H new ATOM 0 HB3 GLN A 14 1.038 3.776 11.663 1.00 32.13 H new ATOM 0 HG2 GLN A 14 -1.380 3.246 11.494 1.00 30.20 H new ATOM 0 HG3 GLN A 14 -1.041 2.097 10.214 1.00 30.20 H new ATOM 0 HE21 GLN A 14 -1.862 0.330 11.359 1.00 31.32 H new ATOM 0 HE22 GLN A 14 -1.024 -0.361 12.752 1.00 31.32 H new ATOM 238 N MET A 15 2.515 4.677 8.471 1.00 12.25 N ATOM 239 CA MET A 15 3.759 5.342 8.065 1.00 61.21 C ATOM 240 C MET A 15 3.433 6.637 7.319 1.00 73.44 C ATOM 241 O MET A 15 3.986 7.703 7.609 1.00 74.33 O ATOM 242 CB MET A 15 4.595 4.426 7.162 1.00 51.05 C ATOM 243 CG MET A 15 4.708 3.000 7.670 1.00 21.40 C ATOM 244 SD MET A 15 5.840 1.995 6.687 1.00 34.25 S ATOM 245 CE MET A 15 5.662 0.396 7.484 1.00 15.21 C ATOM 0 H MET A 15 2.296 3.835 7.939 1.00 12.25 H new ATOM 0 HA MET A 15 4.337 5.570 8.961 1.00 61.21 H new ATOM 0 HB2 MET A 15 4.153 4.413 6.166 1.00 51.05 H new ATOM 0 HB3 MET A 15 5.596 4.846 7.061 1.00 51.05 H new ATOM 0 HG2 MET A 15 5.048 3.014 8.706 1.00 21.40 H new ATOM 0 HG3 MET A 15 3.721 2.538 7.664 1.00 21.40 H new ATOM 0 HE1 MET A 15 6.302 -0.332 6.986 1.00 15.21 H new ATOM 0 HE2 MET A 15 5.951 0.477 8.532 1.00 15.21 H new ATOM 0 HE3 MET A 15 4.624 0.070 7.419 1.00 15.21 H new ATOM 255 N ASP A 16 2.529 6.527 6.349 1.00 14.44 N ATOM 256 CA ASP A 16 2.010 7.693 5.633 1.00 63.41 C ATOM 257 C ASP A 16 0.651 7.391 4.982 1.00 61.45 C ATOM 258 O ASP A 16 0.450 6.327 4.394 1.00 24.31 O ATOM 259 CB ASP A 16 3.005 8.163 4.566 1.00 52.22 C ATOM 260 CG ASP A 16 2.603 9.485 3.921 1.00 5.12 C ATOM 261 OD1 ASP A 16 1.663 10.143 4.408 1.00 71.34 O ATOM 262 OD2 ASP A 16 3.247 9.884 2.938 1.00 45.43 O ATOM 0 H ASP A 16 2.138 5.638 6.038 1.00 14.44 H new ATOM 0 HA ASP A 16 1.871 8.489 6.364 1.00 63.41 H new ATOM 0 HB2 ASP A 16 3.991 8.270 5.018 1.00 52.22 H new ATOM 0 HB3 ASP A 16 3.090 7.399 3.794 1.00 52.22 H new ATOM 267 N ARG A 17 -0.268 8.349 5.078 1.00 24.12 N ATOM 268 CA ARG A 17 -1.596 8.219 4.475 1.00 61.43 C ATOM 269 C ARG A 17 -1.532 8.461 2.957 1.00 31.24 C ATOM 270 O ARG A 17 -2.408 8.031 2.203 1.00 53.04 O ATOM 271 CB ARG A 17 -2.566 9.211 5.133 1.00 1.12 C ATOM 272 CG ARG A 17 -2.591 9.116 6.656 1.00 61.32 C ATOM 273 CD ARG A 17 -2.975 7.719 7.133 1.00 51.15 C ATOM 274 NE ARG A 17 -2.788 7.565 8.574 1.00 64.52 N ATOM 275 CZ ARG A 17 -3.250 6.571 9.282 1.00 75.22 C ATOM 276 NH1 ARG A 17 -3.988 5.654 8.741 1.00 24.23 N ATOM 277 NH2 ARG A 17 -2.975 6.500 10.539 1.00 2.14 N ATOM 0 H ARG A 17 -0.118 9.230 5.570 1.00 24.12 H new ATOM 0 HA ARG A 17 -1.957 7.204 4.642 1.00 61.43 H new ATOM 0 HB2 ARG A 17 -2.288 10.225 4.844 1.00 1.12 H new ATOM 0 HB3 ARG A 17 -3.571 9.034 4.749 1.00 1.12 H new ATOM 0 HG2 ARG A 17 -1.610 9.378 7.052 1.00 61.32 H new ATOM 0 HG3 ARG A 17 -3.300 9.843 7.053 1.00 61.32 H new ATOM 0 HD2 ARG A 17 -4.017 7.522 6.879 1.00 51.15 H new ATOM 0 HD3 ARG A 17 -2.373 6.978 6.607 1.00 51.15 H new ATOM 0 HE ARG A 17 -2.258 8.287 9.062 1.00 64.52 H new ATOM 0 HH11 ARG A 17 -4.216 5.703 7.748 1.00 24.23 H new ATOM 0 HH12 ARG A 17 -4.341 4.883 9.308 1.00 24.23 H new ATOM 0 HH21 ARG A 17 -2.399 7.219 10.976 1.00 2.14 H new ATOM 0 HH22 ARG A 17 -3.334 5.725 11.097 1.00 2.14 H new ATOM 291 N GLY A 18 -0.469 9.138 2.520 1.00 71.11 N ATOM 292 CA GLY A 18 -0.257 9.406 1.098 1.00 30.44 C ATOM 293 C GLY A 18 0.046 8.151 0.279 1.00 44.44 C ATOM 294 O GLY A 18 0.205 8.219 -0.940 1.00 44.24 O ATOM 0 H GLY A 18 0.258 9.510 3.131 1.00 71.11 H new ATOM 0 HA2 GLY A 18 -1.145 9.890 0.691 1.00 30.44 H new ATOM 0 HA3 GLY A 18 0.568 10.110 0.988 1.00 30.44 H new ATOM 298 N THR A 19 0.129 7.002 0.947 1.00 43.55 N ATOM 299 CA THR A 19 0.346 5.717 0.269 1.00 54.42 C ATOM 300 C THR A 19 -0.963 5.147 -0.299 1.00 45.13 C ATOM 301 O THR A 19 -0.945 4.315 -1.208 1.00 2.22 O ATOM 302 CB THR A 19 0.966 4.673 1.225 1.00 73.54 C ATOM 303 OG1 THR A 19 0.094 4.452 2.344 1.00 74.43 O ATOM 304 CG2 THR A 19 2.335 5.130 1.722 1.00 44.51 C ATOM 0 H THR A 19 0.049 6.931 1.961 1.00 43.55 H new ATOM 0 HA THR A 19 1.036 5.915 -0.551 1.00 54.42 H new ATOM 0 HB THR A 19 1.093 3.742 0.673 1.00 73.54 H new ATOM 0 HG1 THR A 19 0.262 5.133 3.029 1.00 74.43 H new ATOM 0 HG21 THR A 19 2.749 4.377 2.393 1.00 44.51 H new ATOM 0 HG22 THR A 19 3.004 5.266 0.872 1.00 44.51 H new ATOM 0 HG23 THR A 19 2.231 6.074 2.256 1.00 44.51 H new ATOM 312 N ALA A 20 -2.098 5.608 0.233 1.00 43.12 N ATOM 313 CA ALA A 20 -3.421 5.136 -0.208 1.00 42.33 C ATOM 314 C ALA A 20 -3.628 5.256 -1.739 1.00 4.31 C ATOM 315 O ALA A 20 -4.020 4.281 -2.385 1.00 74.23 O ATOM 316 CB ALA A 20 -4.526 5.870 0.547 1.00 33.25 C ATOM 0 H ALA A 20 -2.131 6.310 0.972 1.00 43.12 H new ATOM 0 HA ALA A 20 -3.471 4.073 0.027 1.00 42.33 H new ATOM 0 HB1 ALA A 20 -5.498 5.510 0.210 1.00 33.25 H new ATOM 0 HB2 ALA A 20 -4.421 5.685 1.616 1.00 33.25 H new ATOM 0 HB3 ALA A 20 -4.449 6.940 0.355 1.00 33.25 H new ATOM 322 N PRO A 21 -3.364 6.440 -2.356 1.00 72.32 N ATOM 323 CA PRO A 21 -3.501 6.617 -3.817 1.00 65.42 C ATOM 324 C PRO A 21 -2.601 5.665 -4.626 1.00 13.55 C ATOM 325 O PRO A 21 -2.860 5.403 -5.802 1.00 54.13 O ATOM 326 CB PRO A 21 -3.094 8.084 -4.051 1.00 73.03 C ATOM 327 CG PRO A 21 -2.315 8.463 -2.838 1.00 0.41 C ATOM 328 CD PRO A 21 -2.929 7.691 -1.706 1.00 62.51 C ATOM 0 HA PRO A 21 -4.513 6.387 -4.151 1.00 65.42 H new ATOM 0 HB2 PRO A 21 -2.494 8.188 -4.955 1.00 73.03 H new ATOM 0 HB3 PRO A 21 -3.969 8.722 -4.174 1.00 73.03 H new ATOM 0 HG2 PRO A 21 -1.260 8.214 -2.956 1.00 0.41 H new ATOM 0 HG3 PRO A 21 -2.371 9.536 -2.656 1.00 0.41 H new ATOM 0 HD2 PRO A 21 -2.210 7.503 -0.909 1.00 62.51 H new ATOM 0 HD3 PRO A 21 -3.767 8.227 -1.260 1.00 62.51 H new ATOM 336 N ILE A 22 -1.545 5.153 -3.992 1.00 54.32 N ATOM 337 CA ILE A 22 -0.662 4.167 -4.627 1.00 64.54 C ATOM 338 C ILE A 22 -1.341 2.791 -4.676 1.00 42.34 C ATOM 339 O ILE A 22 -1.328 2.110 -5.703 1.00 4.21 O ATOM 340 CB ILE A 22 0.680 4.049 -3.871 1.00 35.00 C ATOM 341 CG1 ILE A 22 1.355 5.428 -3.778 1.00 74.11 C ATOM 342 CG2 ILE A 22 1.598 3.031 -4.550 1.00 10.44 C ATOM 343 CD1 ILE A 22 2.621 5.433 -2.953 1.00 75.23 C ATOM 0 H ILE A 22 -1.278 5.403 -3.040 1.00 54.32 H new ATOM 0 HA ILE A 22 -0.462 4.510 -5.642 1.00 64.54 H new ATOM 0 HB ILE A 22 0.483 3.693 -2.860 1.00 35.00 H new ATOM 0 HG12 ILE A 22 1.587 5.777 -4.784 1.00 74.11 H new ATOM 0 HG13 ILE A 22 0.650 6.139 -3.348 1.00 74.11 H new ATOM 0 HG21 ILE A 22 2.537 2.965 -4.001 1.00 10.44 H new ATOM 0 HG22 ILE A 22 1.114 2.055 -4.560 1.00 10.44 H new ATOM 0 HG23 ILE A 22 1.798 3.348 -5.574 1.00 10.44 H new ATOM 0 HD11 ILE A 22 3.039 6.440 -2.934 1.00 75.23 H new ATOM 0 HD12 ILE A 22 2.393 5.115 -1.935 1.00 75.23 H new ATOM 0 HD13 ILE A 22 3.345 4.748 -3.394 1.00 75.23 H new ATOM 355 N PHE A 23 -1.943 2.389 -3.557 1.00 70.34 N ATOM 356 CA PHE A 23 -2.760 1.176 -3.524 1.00 2.51 C ATOM 357 C PHE A 23 -3.896 1.274 -4.561 1.00 71.01 C ATOM 358 O PHE A 23 -4.155 0.333 -5.317 1.00 31.12 O ATOM 359 CB PHE A 23 -3.333 0.948 -2.114 1.00 41.34 C ATOM 360 CG PHE A 23 -2.283 0.645 -1.066 1.00 11.24 C ATOM 361 CD1 PHE A 23 -1.563 -0.543 -1.111 1.00 32.40 C ATOM 362 CD2 PHE A 23 -2.018 1.540 -0.035 1.00 51.13 C ATOM 363 CE1 PHE A 23 -0.607 -0.830 -0.156 1.00 12.43 C ATOM 364 CE2 PHE A 23 -1.061 1.253 0.923 1.00 11.24 C ATOM 365 CZ PHE A 23 -0.356 0.069 0.862 1.00 43.44 C ATOM 0 H PHE A 23 -1.881 2.882 -2.666 1.00 70.34 H new ATOM 0 HA PHE A 23 -2.129 0.324 -3.777 1.00 2.51 H new ATOM 0 HB2 PHE A 23 -3.889 1.835 -1.811 1.00 41.34 H new ATOM 0 HB3 PHE A 23 -4.044 0.123 -2.151 1.00 41.34 H new ATOM 0 HD1 PHE A 23 -1.754 -1.252 -1.904 1.00 32.40 H new ATOM 0 HD2 PHE A 23 -2.565 2.470 0.019 1.00 51.13 H new ATOM 0 HE1 PHE A 23 -0.056 -1.757 -0.205 1.00 12.43 H new ATOM 0 HE2 PHE A 23 -0.866 1.957 1.719 1.00 11.24 H new ATOM 0 HZ PHE A 23 0.391 -0.155 1.609 1.00 43.44 H new ATOM 375 N ILE A 24 -4.553 2.434 -4.607 1.00 62.40 N ATOM 376 CA ILE A 24 -5.588 2.704 -5.613 1.00 21.44 C ATOM 377 C ILE A 24 -5.008 2.655 -7.041 1.00 20.40 C ATOM 378 O ILE A 24 -5.643 2.144 -7.965 1.00 73.24 O ATOM 379 CB ILE A 24 -6.255 4.086 -5.376 1.00 44.32 C ATOM 380 CG1 ILE A 24 -6.881 4.144 -3.970 1.00 61.42 C ATOM 381 CG2 ILE A 24 -7.308 4.375 -6.451 1.00 32.22 C ATOM 382 CD1 ILE A 24 -7.509 5.481 -3.632 1.00 71.35 C ATOM 0 H ILE A 24 -4.388 3.204 -3.959 1.00 62.40 H new ATOM 0 HA ILE A 24 -6.342 1.923 -5.511 1.00 21.44 H new ATOM 0 HB ILE A 24 -5.486 4.855 -5.444 1.00 44.32 H new ATOM 0 HG12 ILE A 24 -7.640 3.366 -3.889 1.00 61.42 H new ATOM 0 HG13 ILE A 24 -6.112 3.918 -3.231 1.00 61.42 H new ATOM 0 HG21 ILE A 24 -7.761 5.348 -6.264 1.00 32.22 H new ATOM 0 HG22 ILE A 24 -6.834 4.378 -7.433 1.00 32.22 H new ATOM 0 HG23 ILE A 24 -8.078 3.604 -6.422 1.00 32.22 H new ATOM 0 HD11 ILE A 24 -7.928 5.442 -2.626 1.00 71.35 H new ATOM 0 HD12 ILE A 24 -6.750 6.262 -3.679 1.00 71.35 H new ATOM 0 HD13 ILE A 24 -8.302 5.702 -4.347 1.00 71.35 H new ATOM 394 N ASN A 25 -3.788 3.169 -7.203 1.00 72.21 N ATOM 395 CA ASN A 25 -3.091 3.147 -8.497 1.00 32.20 C ATOM 396 C ASN A 25 -2.983 1.717 -9.059 1.00 70.51 C ATOM 397 O ASN A 25 -2.938 1.508 -10.274 1.00 70.04 O ATOM 398 CB ASN A 25 -1.683 3.738 -8.341 1.00 14.33 C ATOM 399 CG ASN A 25 -0.953 3.860 -9.666 1.00 35.35 C ATOM 400 OD1 ASN A 25 -1.553 4.169 -10.688 1.00 32.41 O ATOM 401 ND2 ASN A 25 0.339 3.605 -9.666 1.00 0.33 N ATOM 0 H ASN A 25 -3.257 3.609 -6.452 1.00 72.21 H new ATOM 0 HA ASN A 25 -3.673 3.746 -9.197 1.00 32.20 H new ATOM 0 HB2 ASN A 25 -1.755 4.722 -7.878 1.00 14.33 H new ATOM 0 HB3 ASN A 25 -1.102 3.110 -7.666 1.00 14.33 H new ATOM 0 HD21 ASN A 25 0.870 3.662 -10.535 1.00 0.33 H new ATOM 0 HD22 ASN A 25 0.809 3.350 -8.797 1.00 0.33 H new ATOM 408 N ASN A 26 -2.936 0.735 -8.162 1.00 12.31 N ATOM 409 CA ASN A 26 -2.828 -0.674 -8.555 1.00 23.20 C ATOM 410 C ASN A 26 -4.191 -1.391 -8.535 1.00 63.13 C ATOM 411 O ASN A 26 -4.270 -2.595 -8.771 1.00 1.40 O ATOM 412 CB ASN A 26 -1.818 -1.385 -7.651 1.00 2.35 C ATOM 413 CG ASN A 26 -0.399 -0.901 -7.903 1.00 62.32 C ATOM 414 OD1 ASN A 26 0.327 -1.465 -8.715 1.00 2.53 O ATOM 415 ND2 ASN A 26 0.000 0.158 -7.227 1.00 54.31 N ATOM 0 H ASN A 26 -2.971 0.887 -7.154 1.00 12.31 H new ATOM 0 HA ASN A 26 -2.475 -0.710 -9.586 1.00 23.20 H new ATOM 0 HB2 ASN A 26 -2.081 -1.214 -6.607 1.00 2.35 H new ATOM 0 HB3 ASN A 26 -1.871 -2.460 -7.821 1.00 2.35 H new ATOM 0 HD21 ASN A 26 0.938 0.532 -7.372 1.00 54.31 H new ATOM 0 HD22 ASN A 26 -0.629 0.603 -6.559 1.00 54.31 H new ATOM 422 N GLY A 27 -5.260 -0.646 -8.259 1.00 14.12 N ATOM 423 CA GLY A 27 -6.613 -1.194 -8.366 1.00 23.42 C ATOM 424 C GLY A 27 -7.199 -1.713 -7.053 1.00 42.40 C ATOM 425 O GLY A 27 -8.063 -2.594 -7.063 1.00 22.14 O ATOM 0 H GLY A 27 -5.218 0.329 -7.962 1.00 14.12 H new ATOM 0 HA2 GLY A 27 -7.273 -0.422 -8.762 1.00 23.42 H new ATOM 0 HA3 GLY A 27 -6.604 -2.008 -9.091 1.00 23.42 H new ATOM 429 N MET A 28 -6.747 -1.182 -5.918 1.00 1.45 N ATOM 430 CA MET A 28 -7.317 -1.560 -4.619 1.00 54.34 C ATOM 431 C MET A 28 -8.705 -0.940 -4.391 1.00 75.20 C ATOM 432 O MET A 28 -8.983 0.177 -4.823 1.00 42.10 O ATOM 433 CB MET A 28 -6.380 -1.151 -3.482 1.00 22.40 C ATOM 434 CG MET A 28 -5.115 -1.991 -3.404 1.00 72.13 C ATOM 435 SD MET A 28 -5.453 -3.692 -2.915 1.00 43.15 S ATOM 436 CE MET A 28 -3.789 -4.333 -2.743 1.00 1.43 C ATOM 0 H MET A 28 -5.995 -0.495 -5.867 1.00 1.45 H new ATOM 0 HA MET A 28 -7.432 -2.644 -4.627 1.00 54.34 H new ATOM 0 HB2 MET A 28 -6.104 -0.104 -3.609 1.00 22.40 H new ATOM 0 HB3 MET A 28 -6.916 -1.227 -2.536 1.00 22.40 H new ATOM 0 HG2 MET A 28 -4.618 -1.986 -4.374 1.00 72.13 H new ATOM 0 HG3 MET A 28 -4.426 -1.540 -2.690 1.00 72.13 H new ATOM 0 HE1 MET A 28 -3.817 -5.276 -2.196 1.00 1.43 H new ATOM 0 HE2 MET A 28 -3.359 -4.499 -3.731 1.00 1.43 H new ATOM 0 HE3 MET A 28 -3.177 -3.615 -2.197 1.00 1.43 H new ATOM 572 N GLU A 39 -5.400 -6.687 5.988 1.00 63.34 N ATOM 573 CA GLU A 39 -4.717 -7.798 5.320 1.00 32.54 C ATOM 574 C GLU A 39 -3.314 -7.395 4.837 1.00 65.34 C ATOM 575 O GLU A 39 -3.038 -6.214 4.596 1.00 74.24 O ATOM 576 CB GLU A 39 -5.561 -8.263 4.127 1.00 61.22 C ATOM 577 CG GLU A 39 -7.035 -8.470 4.465 1.00 63.43 C ATOM 578 CD GLU A 39 -7.288 -9.650 5.395 1.00 42.11 C ATOM 579 OE1 GLU A 39 -7.091 -9.511 6.621 1.00 75.40 O ATOM 580 OE2 GLU A 39 -7.695 -10.725 4.907 1.00 40.13 O ATOM 0 HA GLU A 39 -4.599 -8.609 6.039 1.00 32.54 H new ATOM 0 HB2 GLU A 39 -5.480 -7.527 3.327 1.00 61.22 H new ATOM 0 HB3 GLU A 39 -5.150 -9.197 3.744 1.00 61.22 H new ATOM 0 HG2 GLU A 39 -7.424 -7.563 4.928 1.00 63.43 H new ATOM 0 HG3 GLU A 39 -7.593 -8.620 3.541 1.00 63.43 H new ATOM 587 N SER A 40 -2.427 -8.382 4.708 1.00 62.40 N ATOM 588 CA SER A 40 -1.095 -8.159 4.130 1.00 3.31 C ATOM 589 C SER A 40 -1.209 -7.730 2.663 1.00 31.15 C ATOM 590 O SER A 40 -2.102 -8.188 1.946 1.00 44.52 O ATOM 591 CB SER A 40 -0.241 -9.431 4.233 1.00 74.34 C ATOM 592 OG SER A 40 -0.046 -9.814 5.586 1.00 72.43 O ATOM 0 H SER A 40 -2.604 -9.345 4.995 1.00 62.40 H new ATOM 0 HA SER A 40 -0.611 -7.362 4.695 1.00 3.31 H new ATOM 0 HB2 SER A 40 -0.726 -10.242 3.690 1.00 74.34 H new ATOM 0 HB3 SER A 40 0.725 -9.262 3.758 1.00 74.34 H new ATOM 0 HG SER A 40 0.821 -9.482 5.898 1.00 72.43 H new ATOM 598 N ILE A 41 -0.300 -6.866 2.216 1.00 54.22 N ATOM 599 CA ILE A 41 -0.354 -6.303 0.864 1.00 22.40 C ATOM 600 C ILE A 41 -0.581 -7.369 -0.225 1.00 12.00 C ATOM 601 O ILE A 41 -1.481 -7.227 -1.054 1.00 73.23 O ATOM 602 CB ILE A 41 0.942 -5.516 0.571 1.00 71.43 C ATOM 603 CG1 ILE A 41 1.071 -4.336 1.552 1.00 44.32 C ATOM 604 CG2 ILE A 41 0.982 -5.028 -0.878 1.00 25.40 C ATOM 605 CD1 ILE A 41 2.499 -3.922 1.817 1.00 33.05 C ATOM 0 H ILE A 41 0.489 -6.537 2.773 1.00 54.22 H new ATOM 0 HA ILE A 41 -1.214 -5.634 0.833 1.00 22.40 H new ATOM 0 HB ILE A 41 1.790 -6.186 0.711 1.00 71.43 H new ATOM 0 HG12 ILE A 41 0.522 -3.482 1.154 1.00 44.32 H new ATOM 0 HG13 ILE A 41 0.599 -4.607 2.496 1.00 44.32 H new ATOM 0 HG21 ILE A 41 1.907 -4.478 -1.051 1.00 25.40 H new ATOM 0 HG22 ILE A 41 0.937 -5.884 -1.552 1.00 25.40 H new ATOM 0 HG23 ILE A 41 0.130 -4.374 -1.065 1.00 25.40 H new ATOM 0 HD11 ILE A 41 2.512 -3.086 2.516 1.00 33.05 H new ATOM 0 HD12 ILE A 41 3.048 -4.761 2.244 1.00 33.05 H new ATOM 0 HD13 ILE A 41 2.970 -3.620 0.882 1.00 33.05 H new ATOM 617 N GLU A 42 0.216 -8.443 -0.218 1.00 41.42 N ATOM 618 CA GLU A 42 0.090 -9.485 -1.250 1.00 34.24 C ATOM 619 C GLU A 42 -1.274 -10.191 -1.193 1.00 33.41 C ATOM 620 O GLU A 42 -1.861 -10.513 -2.230 1.00 41.31 O ATOM 621 CB GLU A 42 1.216 -10.525 -1.141 1.00 62.20 C ATOM 622 CG GLU A 42 1.223 -11.319 0.164 1.00 75.15 C ATOM 623 CD GLU A 42 2.122 -12.544 0.093 1.00 55.53 C ATOM 624 OE1 GLU A 42 3.336 -12.421 0.345 1.00 23.44 O ATOM 625 OE2 GLU A 42 1.617 -13.640 -0.236 1.00 53.31 O ATOM 0 H GLU A 42 0.943 -8.615 0.476 1.00 41.42 H new ATOM 0 HA GLU A 42 0.172 -8.977 -2.211 1.00 34.24 H new ATOM 0 HB2 GLU A 42 1.131 -11.222 -1.975 1.00 62.20 H new ATOM 0 HB3 GLU A 42 2.174 -10.016 -1.247 1.00 62.20 H new ATOM 0 HG2 GLU A 42 1.556 -10.674 0.977 1.00 75.15 H new ATOM 0 HG3 GLU A 42 0.206 -11.631 0.401 1.00 75.15 H new ATOM 632 N ASP A 43 -1.781 -10.416 0.016 1.00 50.12 N ATOM 633 CA ASP A 43 -3.053 -11.119 0.196 1.00 2.43 C ATOM 634 C ASP A 43 -4.224 -10.264 -0.312 1.00 13.34 C ATOM 635 O ASP A 43 -5.134 -10.766 -0.972 1.00 53.12 O ATOM 636 CB ASP A 43 -3.251 -11.482 1.671 1.00 43.11 C ATOM 637 CG ASP A 43 -4.343 -12.521 1.867 1.00 55.54 C ATOM 638 OD1 ASP A 43 -4.064 -13.722 1.665 1.00 32.13 O ATOM 639 OD2 ASP A 43 -5.475 -12.153 2.235 1.00 21.43 O ATOM 0 H ASP A 43 -1.334 -10.124 0.885 1.00 50.12 H new ATOM 0 HA ASP A 43 -3.027 -12.038 -0.389 1.00 2.43 H new ATOM 0 HB2 ASP A 43 -2.314 -11.861 2.079 1.00 43.11 H new ATOM 0 HB3 ASP A 43 -3.503 -10.583 2.234 1.00 43.11 H new ATOM 644 N ALA A 44 -4.183 -8.967 -0.006 1.00 12.43 N ATOM 645 CA ALA A 44 -5.187 -8.021 -0.505 1.00 51.32 C ATOM 646 C ALA A 44 -5.067 -7.836 -2.027 1.00 72.52 C ATOM 647 O ALA A 44 -6.066 -7.641 -2.722 1.00 12.24 O ATOM 648 CB ALA A 44 -5.053 -6.684 0.211 1.00 71.21 C ATOM 0 H ALA A 44 -3.466 -8.545 0.585 1.00 12.43 H new ATOM 0 HA ALA A 44 -6.175 -8.432 -0.297 1.00 51.32 H new ATOM 0 HB1 ALA A 44 -5.804 -5.991 -0.169 1.00 71.21 H new ATOM 0 HB2 ALA A 44 -5.200 -6.828 1.281 1.00 71.21 H new ATOM 0 HB3 ALA A 44 -4.059 -6.274 0.034 1.00 71.21 H new ATOM 654 N CYS A 45 -3.836 -7.898 -2.540 1.00 21.23 N ATOM 655 CA CYS A 45 -3.599 -7.857 -3.992 1.00 23.52 C ATOM 656 C CYS A 45 -4.345 -8.997 -4.698 1.00 21.41 C ATOM 657 O CYS A 45 -4.976 -8.792 -5.736 1.00 1.12 O ATOM 658 CB CYS A 45 -2.096 -7.953 -4.302 1.00 43.31 C ATOM 659 SG CYS A 45 -1.130 -6.513 -3.777 1.00 23.44 S ATOM 0 H CYS A 45 -2.989 -7.976 -1.978 1.00 21.23 H new ATOM 0 HA CYS A 45 -3.977 -6.904 -4.363 1.00 23.52 H new ATOM 0 HB2 CYS A 45 -1.693 -8.842 -3.816 1.00 43.31 H new ATOM 0 HB3 CYS A 45 -1.967 -8.090 -5.376 1.00 43.31 H new ATOM 0 HG CYS A 45 -1.006 -6.522 -2.483 1.00 23.44 H new ATOM 665 N ALA A 46 -4.281 -10.193 -4.113 1.00 73.24 N ATOM 666 CA ALA A 46 -4.963 -11.371 -4.661 1.00 50.13 C ATOM 667 C ALA A 46 -6.466 -11.120 -4.878 1.00 32.11 C ATOM 668 O ALA A 46 -7.051 -11.613 -5.842 1.00 44.34 O ATOM 669 CB ALA A 46 -4.758 -12.572 -3.743 1.00 11.55 C ATOM 0 H ALA A 46 -3.761 -10.375 -3.254 1.00 73.24 H new ATOM 0 HA ALA A 46 -4.522 -11.580 -5.636 1.00 50.13 H new ATOM 0 HB1 ALA A 46 -5.269 -13.440 -4.160 1.00 11.55 H new ATOM 0 HB2 ALA A 46 -3.693 -12.785 -3.655 1.00 11.55 H new ATOM 0 HB3 ALA A 46 -5.166 -12.350 -2.757 1.00 11.55 H new ATOM 675 N VAL A 47 -7.077 -10.338 -3.985 1.00 35.52 N ATOM 676 CA VAL A 47 -8.514 -10.026 -4.067 1.00 22.22 C ATOM 677 C VAL A 47 -8.897 -9.422 -5.434 1.00 62.12 C ATOM 678 O VAL A 47 -9.918 -9.787 -6.020 1.00 10.12 O ATOM 679 CB VAL A 47 -8.943 -9.049 -2.935 1.00 53.23 C ATOM 680 CG1 VAL A 47 -10.436 -8.724 -3.023 1.00 20.32 C ATOM 681 CG2 VAL A 47 -8.588 -9.625 -1.562 1.00 53.52 C ATOM 0 H VAL A 47 -6.601 -9.906 -3.193 1.00 35.52 H new ATOM 0 HA VAL A 47 -9.043 -10.972 -3.947 1.00 22.22 H new ATOM 0 HB VAL A 47 -8.393 -8.117 -3.067 1.00 53.23 H new ATOM 0 HG11 VAL A 47 -10.707 -8.039 -2.219 1.00 20.32 H new ATOM 0 HG12 VAL A 47 -10.651 -8.258 -3.985 1.00 20.32 H new ATOM 0 HG13 VAL A 47 -11.015 -9.643 -2.928 1.00 20.32 H new ATOM 0 HG21 VAL A 47 -8.896 -8.927 -0.784 1.00 53.52 H new ATOM 0 HG22 VAL A 47 -9.103 -10.575 -1.422 1.00 53.52 H new ATOM 0 HG23 VAL A 47 -7.511 -9.784 -1.501 1.00 53.52 H new ATOM 691 N HIS A 48 -8.069 -8.509 -5.940 1.00 52.04 N ATOM 692 CA HIS A 48 -8.325 -7.862 -7.238 1.00 4.22 C ATOM 693 C HIS A 48 -7.398 -8.413 -8.340 1.00 72.42 C ATOM 694 O HIS A 48 -7.441 -7.967 -9.485 1.00 3.54 O ATOM 695 CB HIS A 48 -8.167 -6.335 -7.101 1.00 30.04 C ATOM 696 CG HIS A 48 -8.449 -5.574 -8.366 1.00 74.44 C ATOM 697 ND1 HIS A 48 -9.722 -5.344 -8.844 1.00 43.34 N ATOM 698 CD2 HIS A 48 -7.608 -4.999 -9.261 1.00 60.44 C ATOM 699 CE1 HIS A 48 -9.650 -4.667 -9.973 1.00 34.41 C ATOM 700 NE2 HIS A 48 -8.381 -4.446 -10.246 1.00 4.45 N ATOM 0 H HIS A 48 -7.216 -8.197 -5.477 1.00 52.04 H new ATOM 0 HA HIS A 48 -9.349 -8.088 -7.536 1.00 4.22 H new ATOM 0 HB2 HIS A 48 -8.838 -5.980 -6.319 1.00 30.04 H new ATOM 0 HB3 HIS A 48 -7.151 -6.113 -6.775 1.00 30.04 H new ATOM 0 HD2 HIS A 48 -6.530 -4.981 -9.207 1.00 60.44 H new ATOM 0 HE1 HIS A 48 -10.490 -4.348 -10.572 1.00 34.41 H new ATOM 0 HE2 HIS A 48 -8.030 -3.943 -11.061 1.00 4.45 H new ATOM 709 N GLY A 49 -6.576 -9.400 -7.996 1.00 64.22 N ATOM 710 CA GLY A 49 -5.640 -9.964 -8.963 1.00 4.22 C ATOM 711 C GLY A 49 -4.473 -9.031 -9.277 1.00 42.52 C ATOM 712 O GLY A 49 -3.936 -9.038 -10.387 1.00 2.14 O ATOM 0 H GLY A 49 -6.538 -9.821 -7.068 1.00 64.22 H new ATOM 0 HA2 GLY A 49 -5.251 -10.906 -8.577 1.00 4.22 H new ATOM 0 HA3 GLY A 49 -6.173 -10.193 -9.886 1.00 4.22 H new ATOM 716 N ILE A 50 -4.089 -8.229 -8.290 1.00 50.42 N ATOM 717 CA ILE A 50 -2.985 -7.274 -8.424 1.00 74.52 C ATOM 718 C ILE A 50 -1.625 -7.964 -8.217 1.00 14.02 C ATOM 719 O ILE A 50 -1.546 -9.007 -7.563 1.00 33.34 O ATOM 720 CB ILE A 50 -3.123 -6.132 -7.382 1.00 52.41 C ATOM 721 CG1 ILE A 50 -4.549 -5.557 -7.397 1.00 35.32 C ATOM 722 CG2 ILE A 50 -2.095 -5.029 -7.638 1.00 13.45 C ATOM 723 CD1 ILE A 50 -4.798 -4.504 -6.338 1.00 73.12 C ATOM 0 H ILE A 50 -4.532 -8.220 -7.371 1.00 50.42 H new ATOM 0 HA ILE A 50 -3.032 -6.865 -9.433 1.00 74.52 H new ATOM 0 HB ILE A 50 -2.929 -6.550 -6.394 1.00 52.41 H new ATOM 0 HG12 ILE A 50 -4.745 -5.125 -8.378 1.00 35.32 H new ATOM 0 HG13 ILE A 50 -5.260 -6.372 -7.259 1.00 35.32 H new ATOM 0 HG21 ILE A 50 -2.214 -4.241 -6.894 1.00 13.45 H new ATOM 0 HG22 ILE A 50 -1.090 -5.445 -7.569 1.00 13.45 H new ATOM 0 HG23 ILE A 50 -2.248 -4.613 -8.634 1.00 13.45 H new ATOM 0 HD11 ILE A 50 -5.825 -4.148 -6.414 1.00 73.12 H new ATOM 0 HD12 ILE A 50 -4.635 -4.936 -5.350 1.00 73.12 H new ATOM 0 HD13 ILE A 50 -4.113 -3.669 -6.487 1.00 73.12 H new ATOM 735 N ASP A 51 -0.565 -7.381 -8.773 1.00 52.13 N ATOM 736 CA ASP A 51 0.794 -7.885 -8.562 1.00 61.20 C ATOM 737 C ASP A 51 1.463 -7.146 -7.388 1.00 63.54 C ATOM 738 O ASP A 51 1.841 -5.974 -7.506 1.00 0.24 O ATOM 739 CB ASP A 51 1.620 -7.726 -9.842 1.00 73.13 C ATOM 740 CG ASP A 51 2.938 -8.474 -9.766 1.00 15.30 C ATOM 741 OD1 ASP A 51 2.963 -9.676 -10.105 1.00 21.31 O ATOM 742 OD2 ASP A 51 3.950 -7.880 -9.356 1.00 4.42 O ATOM 0 H ASP A 51 -0.619 -6.558 -9.374 1.00 52.13 H new ATOM 0 HA ASP A 51 0.742 -8.945 -8.314 1.00 61.20 H new ATOM 0 HB2 ASP A 51 1.044 -8.092 -10.692 1.00 73.13 H new ATOM 0 HB3 ASP A 51 1.814 -6.668 -10.019 1.00 73.13 H new ATOM 747 N ALA A 52 1.601 -7.832 -6.256 1.00 43.55 N ATOM 748 CA ALA A 52 2.150 -7.220 -5.042 1.00 72.22 C ATOM 749 C ALA A 52 3.613 -6.797 -5.214 1.00 65.13 C ATOM 750 O ALA A 52 4.048 -5.806 -4.632 1.00 22.12 O ATOM 751 CB ALA A 52 2.016 -8.175 -3.865 1.00 65.33 C ATOM 0 H ALA A 52 1.341 -8.813 -6.151 1.00 43.55 H new ATOM 0 HA ALA A 52 1.572 -6.317 -4.846 1.00 72.22 H new ATOM 0 HB1 ALA A 52 2.427 -7.709 -2.970 1.00 65.33 H new ATOM 0 HB2 ALA A 52 0.963 -8.407 -3.703 1.00 65.33 H new ATOM 0 HB3 ALA A 52 2.561 -9.094 -4.079 1.00 65.33 H new ATOM 757 N ASP A 53 4.363 -7.552 -6.012 1.00 3.22 N ATOM 758 CA ASP A 53 5.770 -7.236 -6.277 1.00 22.33 C ATOM 759 C ASP A 53 5.926 -5.794 -6.787 1.00 3.40 C ATOM 760 O ASP A 53 6.760 -5.035 -6.294 1.00 64.25 O ATOM 761 CB ASP A 53 6.343 -8.235 -7.291 1.00 61.41 C ATOM 762 CG ASP A 53 7.781 -7.933 -7.679 1.00 52.02 C ATOM 763 OD1 ASP A 53 8.697 -8.291 -6.913 1.00 64.24 O ATOM 764 OD2 ASP A 53 8.003 -7.335 -8.756 1.00 72.14 O ATOM 0 H ASP A 53 4.023 -8.388 -6.488 1.00 3.22 H new ATOM 0 HA ASP A 53 6.327 -7.318 -5.344 1.00 22.33 H new ATOM 0 HB2 ASP A 53 6.290 -9.240 -6.872 1.00 61.41 H new ATOM 0 HB3 ASP A 53 5.723 -8.230 -8.187 1.00 61.41 H new ATOM 769 N LYS A 54 5.101 -5.422 -7.762 1.00 24.20 N ATOM 770 CA LYS A 54 5.119 -4.065 -8.323 1.00 42.34 C ATOM 771 C LYS A 54 4.576 -3.033 -7.319 1.00 54.35 C ATOM 772 O LYS A 54 5.191 -1.989 -7.094 1.00 65.22 O ATOM 773 CB LYS A 54 4.303 -4.021 -9.620 1.00 55.34 C ATOM 774 CG LYS A 54 4.810 -4.980 -10.694 1.00 35.54 C ATOM 775 CD LYS A 54 3.944 -4.936 -11.951 1.00 24.13 C ATOM 776 CE LYS A 54 4.430 -5.921 -13.011 1.00 11.22 C ATOM 777 NZ LYS A 54 5.832 -5.645 -13.425 1.00 52.53 N ATOM 0 H LYS A 54 4.408 -6.040 -8.184 1.00 24.20 H new ATOM 0 HA LYS A 54 6.155 -3.806 -8.541 1.00 42.34 H new ATOM 0 HB2 LYS A 54 3.264 -4.259 -9.394 1.00 55.34 H new ATOM 0 HB3 LYS A 54 4.319 -3.005 -10.015 1.00 55.34 H new ATOM 0 HG2 LYS A 54 5.838 -4.725 -10.952 1.00 35.54 H new ATOM 0 HG3 LYS A 54 4.823 -5.995 -10.297 1.00 35.54 H new ATOM 0 HD2 LYS A 54 2.911 -5.165 -11.689 1.00 24.13 H new ATOM 0 HD3 LYS A 54 3.952 -3.927 -12.362 1.00 24.13 H new ATOM 0 HE2 LYS A 54 4.360 -6.937 -12.622 1.00 11.22 H new ATOM 0 HE3 LYS A 54 3.777 -5.868 -13.882 1.00 11.22 H new ATOM 0 HZ1 LYS A 54 6.062 -6.208 -14.269 1.00 52.53 H new ATOM 0 HZ2 LYS A 54 5.937 -4.634 -13.644 1.00 52.53 H new ATOM 0 HZ3 LYS A 54 6.479 -5.900 -12.652 1.00 52.53 H new ATOM 791 N LEU A 55 3.429 -3.341 -6.708 1.00 51.02 N ATOM 792 CA LEU A 55 2.786 -2.436 -5.742 1.00 30.44 C ATOM 793 C LEU A 55 3.735 -2.054 -4.590 1.00 30.22 C ATOM 794 O LEU A 55 3.925 -0.872 -4.290 1.00 63.33 O ATOM 795 CB LEU A 55 1.510 -3.094 -5.191 1.00 41.14 C ATOM 796 CG LEU A 55 0.840 -2.375 -4.003 1.00 70.24 C ATOM 797 CD1 LEU A 55 0.532 -0.916 -4.336 1.00 54.45 C ATOM 798 CD2 LEU A 55 -0.430 -3.109 -3.589 1.00 41.44 C ATOM 0 H LEU A 55 2.922 -4.212 -6.864 1.00 51.02 H new ATOM 0 HA LEU A 55 2.527 -1.514 -6.263 1.00 30.44 H new ATOM 0 HB2 LEU A 55 0.785 -3.169 -6.001 1.00 41.14 H new ATOM 0 HB3 LEU A 55 1.752 -4.112 -4.885 1.00 41.14 H new ATOM 0 HG LEU A 55 1.540 -2.383 -3.167 1.00 70.24 H new ATOM 0 HD11 LEU A 55 0.060 -0.439 -3.477 1.00 54.45 H new ATOM 0 HD12 LEU A 55 1.458 -0.395 -4.578 1.00 54.45 H new ATOM 0 HD13 LEU A 55 -0.143 -0.873 -5.191 1.00 54.45 H new ATOM 0 HD21 LEU A 55 -0.893 -2.590 -2.749 1.00 41.44 H new ATOM 0 HD22 LEU A 55 -1.126 -3.134 -4.428 1.00 41.44 H new ATOM 0 HD23 LEU A 55 -0.181 -4.128 -3.293 1.00 41.44 H new ATOM 810 N VAL A 56 4.334 -3.059 -3.957 1.00 1.53 N ATOM 811 CA VAL A 56 5.266 -2.833 -2.849 1.00 51.42 C ATOM 812 C VAL A 56 6.452 -1.952 -3.276 1.00 73.24 C ATOM 813 O VAL A 56 6.905 -1.086 -2.522 1.00 53.22 O ATOM 814 CB VAL A 56 5.786 -4.177 -2.283 1.00 44.52 C ATOM 815 CG1 VAL A 56 6.840 -3.951 -1.202 1.00 35.04 C ATOM 816 CG2 VAL A 56 4.625 -5.005 -1.741 1.00 32.43 C ATOM 0 H VAL A 56 4.192 -4.042 -4.191 1.00 1.53 H new ATOM 0 HA VAL A 56 4.716 -2.308 -2.068 1.00 51.42 H new ATOM 0 HB VAL A 56 6.259 -4.728 -3.096 1.00 44.52 H new ATOM 0 HG11 VAL A 56 7.186 -4.913 -0.824 1.00 35.04 H new ATOM 0 HG12 VAL A 56 7.682 -3.403 -1.624 1.00 35.04 H new ATOM 0 HG13 VAL A 56 6.405 -3.375 -0.385 1.00 35.04 H new ATOM 0 HG21 VAL A 56 5.004 -5.948 -1.346 1.00 32.43 H new ATOM 0 HG22 VAL A 56 4.125 -4.453 -0.945 1.00 32.43 H new ATOM 0 HG23 VAL A 56 3.916 -5.207 -2.544 1.00 32.43 H new ATOM 826 N LYS A 57 6.942 -2.165 -4.492 1.00 24.54 N ATOM 827 CA LYS A 57 8.048 -1.366 -5.024 1.00 3.23 C ATOM 828 C LYS A 57 7.641 0.107 -5.206 1.00 25.01 C ATOM 829 O LYS A 57 8.398 1.008 -4.837 1.00 32.54 O ATOM 830 CB LYS A 57 8.553 -1.973 -6.339 1.00 55.41 C ATOM 831 CG LYS A 57 9.258 -3.313 -6.139 1.00 10.23 C ATOM 832 CD LYS A 57 9.578 -4.000 -7.462 1.00 32.23 C ATOM 833 CE LYS A 57 10.327 -5.313 -7.251 1.00 73.22 C ATOM 834 NZ LYS A 57 10.516 -6.059 -8.524 1.00 44.31 N ATOM 0 H LYS A 57 6.594 -2.882 -5.129 1.00 24.54 H new ATOM 0 HA LYS A 57 8.863 -1.385 -4.301 1.00 3.23 H new ATOM 0 HB2 LYS A 57 7.711 -2.108 -7.019 1.00 55.41 H new ATOM 0 HB3 LYS A 57 9.239 -1.274 -6.817 1.00 55.41 H new ATOM 0 HG2 LYS A 57 10.181 -3.156 -5.581 1.00 10.23 H new ATOM 0 HG3 LYS A 57 8.628 -3.966 -5.536 1.00 10.23 H new ATOM 0 HD2 LYS A 57 8.653 -4.192 -8.005 1.00 32.23 H new ATOM 0 HD3 LYS A 57 10.179 -3.334 -8.082 1.00 32.23 H new ATOM 0 HE2 LYS A 57 11.300 -5.107 -6.804 1.00 73.22 H new ATOM 0 HE3 LYS A 57 9.776 -5.935 -6.545 1.00 73.22 H new ATOM 0 HZ1 LYS A 57 11.314 -6.719 -8.425 1.00 44.31 H new ATOM 0 HZ2 LYS A 57 9.651 -6.592 -8.745 1.00 44.31 H new ATOM 0 HZ3 LYS A 57 10.715 -5.388 -9.293 1.00 44.31 H new ATOM 848 N GLU A 58 6.439 0.352 -5.745 1.00 22.32 N ATOM 849 CA GLU A 58 5.918 1.723 -5.859 1.00 41.31 C ATOM 850 C GLU A 58 5.868 2.414 -4.484 1.00 32.10 C ATOM 851 O GLU A 58 6.227 3.588 -4.353 1.00 24.43 O ATOM 852 CB GLU A 58 4.515 1.741 -6.496 1.00 32.23 C ATOM 853 CG GLU A 58 4.477 1.282 -7.953 1.00 75.23 C ATOM 854 CD GLU A 58 3.187 1.676 -8.669 1.00 42.43 C ATOM 855 OE1 GLU A 58 2.161 1.901 -7.991 1.00 51.11 O ATOM 856 OE2 GLU A 58 3.197 1.776 -9.916 1.00 72.30 O ATOM 0 H GLU A 58 5.815 -0.370 -6.105 1.00 22.32 H new ATOM 0 HA GLU A 58 6.602 2.271 -6.507 1.00 41.31 H new ATOM 0 HB2 GLU A 58 3.855 1.102 -5.909 1.00 32.23 H new ATOM 0 HB3 GLU A 58 4.115 2.753 -6.436 1.00 32.23 H new ATOM 0 HG2 GLU A 58 5.327 1.710 -8.485 1.00 75.23 H new ATOM 0 HG3 GLU A 58 4.590 0.199 -7.990 1.00 75.23 H new ATOM 863 N LEU A 59 5.419 1.674 -3.467 1.00 43.12 N ATOM 864 CA LEU A 59 5.378 2.175 -2.086 1.00 34.25 C ATOM 865 C LEU A 59 6.769 2.627 -1.601 1.00 64.43 C ATOM 866 O LEU A 59 6.935 3.754 -1.128 1.00 51.21 O ATOM 867 CB LEU A 59 4.818 1.090 -1.152 1.00 41.22 C ATOM 868 CG LEU A 59 3.366 0.670 -1.440 1.00 20.22 C ATOM 869 CD1 LEU A 59 2.981 -0.558 -0.618 1.00 20.33 C ATOM 870 CD2 LEU A 59 2.404 1.826 -1.166 1.00 40.35 C ATOM 0 H LEU A 59 5.076 0.719 -3.573 1.00 43.12 H new ATOM 0 HA LEU A 59 4.723 3.046 -2.066 1.00 34.25 H new ATOM 0 HB2 LEU A 59 5.456 0.209 -1.220 1.00 41.22 H new ATOM 0 HB3 LEU A 59 4.880 1.449 -0.125 1.00 41.22 H new ATOM 0 HG LEU A 59 3.293 0.408 -2.495 1.00 20.22 H new ATOM 0 HD11 LEU A 59 1.950 -0.835 -0.839 1.00 20.33 H new ATOM 0 HD12 LEU A 59 3.642 -1.387 -0.871 1.00 20.33 H new ATOM 0 HD13 LEU A 59 3.075 -0.329 0.444 1.00 20.33 H new ATOM 0 HD21 LEU A 59 1.383 1.507 -1.376 1.00 40.35 H new ATOM 0 HD22 LEU A 59 2.483 2.125 -0.121 1.00 40.35 H new ATOM 0 HD23 LEU A 59 2.659 2.671 -1.805 1.00 40.35 H new ATOM 882 N ASN A 60 7.766 1.747 -1.727 1.00 22.45 N ATOM 883 CA ASN A 60 9.145 2.077 -1.333 1.00 52.00 C ATOM 884 C ASN A 60 9.655 3.338 -2.051 1.00 70.44 C ATOM 885 O ASN A 60 10.173 4.258 -1.414 1.00 14.22 O ATOM 886 CB ASN A 60 10.091 0.904 -1.620 1.00 73.42 C ATOM 887 CG ASN A 60 9.942 -0.224 -0.615 1.00 50.13 C ATOM 888 OD1 ASN A 60 9.117 -1.203 -0.926 1.00 54.41 O flip ATOM 889 ND2 ASN A 60 10.575 -0.219 0.437 1.00 61.10 N flip ATOM 0 H ASN A 60 7.649 0.804 -2.097 1.00 22.45 H new ATOM 0 HA ASN A 60 9.132 2.274 -0.261 1.00 52.00 H new ATOM 0 HB2 ASN A 60 9.896 0.521 -2.622 1.00 73.42 H new ATOM 0 HB3 ASN A 60 11.121 1.261 -1.610 1.00 73.42 H new ATOM 0 HD21 ASN A 60 11.206 0.554 0.649 1.00 61.10 H new ATOM 0 HD22 ASN A 60 10.470 -0.988 1.099 1.00 61.10 H new ATOM 896 N GLU A 61 9.501 3.368 -3.379 1.00 60.01 N ATOM 897 CA GLU A 61 9.935 4.516 -4.191 1.00 64.33 C ATOM 898 C GLU A 61 9.285 5.826 -3.722 1.00 54.31 C ATOM 899 O GLU A 61 9.884 6.901 -3.816 1.00 60.13 O ATOM 900 CB GLU A 61 9.612 4.283 -5.674 1.00 52.34 C ATOM 901 CG GLU A 61 10.346 3.096 -6.290 1.00 61.22 C ATOM 902 CD GLU A 61 10.170 3.017 -7.800 1.00 71.41 C ATOM 903 OE1 GLU A 61 10.825 3.804 -8.516 1.00 23.35 O ATOM 904 OE2 GLU A 61 9.369 2.183 -8.276 1.00 11.11 O ATOM 0 H GLU A 61 9.079 2.611 -3.917 1.00 60.01 H new ATOM 0 HA GLU A 61 11.014 4.608 -4.065 1.00 64.33 H new ATOM 0 HB2 GLU A 61 8.538 4.129 -5.781 1.00 52.34 H new ATOM 0 HB3 GLU A 61 9.862 5.183 -6.236 1.00 52.34 H new ATOM 0 HG2 GLU A 61 11.408 3.169 -6.055 1.00 61.22 H new ATOM 0 HG3 GLU A 61 9.982 2.174 -5.837 1.00 61.22 H new ATOM 911 N TYR A 62 8.055 5.725 -3.227 1.00 24.14 N ATOM 912 CA TYR A 62 7.329 6.876 -2.682 1.00 13.22 C ATOM 913 C TYR A 62 8.005 7.417 -1.410 1.00 70.10 C ATOM 914 O TYR A 62 8.293 8.611 -1.305 1.00 33.34 O ATOM 915 CB TYR A 62 5.881 6.471 -2.383 1.00 30.35 C ATOM 916 CG TYR A 62 5.060 7.543 -1.692 1.00 31.35 C ATOM 917 CD1 TYR A 62 4.583 8.646 -2.393 1.00 55.04 C ATOM 918 CD2 TYR A 62 4.754 7.448 -0.336 1.00 25.34 C ATOM 919 CE1 TYR A 62 3.832 9.620 -1.765 1.00 74.30 C ATOM 920 CE2 TYR A 62 4.002 8.416 0.296 1.00 54.14 C ATOM 921 CZ TYR A 62 3.542 9.500 -0.422 1.00 53.31 C ATOM 922 OH TYR A 62 2.797 10.471 0.210 1.00 21.31 O ATOM 0 H TYR A 62 7.533 4.850 -3.191 1.00 24.14 H new ATOM 0 HA TYR A 62 7.340 7.674 -3.425 1.00 13.22 H new ATOM 0 HB2 TYR A 62 5.391 6.202 -3.319 1.00 30.35 H new ATOM 0 HB3 TYR A 62 5.888 5.577 -1.759 1.00 30.35 H new ATOM 0 HD1 TYR A 62 4.804 8.742 -3.446 1.00 55.04 H new ATOM 0 HD2 TYR A 62 5.112 6.601 0.230 1.00 25.34 H new ATOM 0 HE1 TYR A 62 3.473 10.472 -2.323 1.00 74.30 H new ATOM 0 HE2 TYR A 62 3.774 8.326 1.348 1.00 54.14 H new ATOM 0 HH TYR A 62 2.874 10.362 1.181 1.00 21.31 H new ATOM 932 N PHE A 63 8.257 6.528 -0.448 1.00 43.54 N ATOM 933 CA PHE A 63 8.935 6.912 0.798 1.00 5.32 C ATOM 934 C PHE A 63 10.313 7.541 0.518 1.00 20.31 C ATOM 935 O PHE A 63 10.738 8.458 1.225 1.00 21.10 O ATOM 936 CB PHE A 63 9.076 5.699 1.730 1.00 54.05 C ATOM 937 CG PHE A 63 7.773 5.251 2.352 1.00 42.15 C ATOM 938 CD1 PHE A 63 7.198 5.988 3.380 1.00 12.43 C ATOM 939 CD2 PHE A 63 7.129 4.097 1.920 1.00 74.03 C ATOM 940 CE1 PHE A 63 6.014 5.586 3.962 1.00 4.33 C ATOM 941 CE2 PHE A 63 5.941 3.694 2.502 1.00 60.31 C ATOM 942 CZ PHE A 63 5.382 4.438 3.522 1.00 24.35 C ATOM 0 H PHE A 63 8.005 5.541 -0.504 1.00 43.54 H new ATOM 0 HA PHE A 63 8.321 7.664 1.293 1.00 5.32 H new ATOM 0 HB2 PHE A 63 9.504 4.869 1.168 1.00 54.05 H new ATOM 0 HB3 PHE A 63 9.782 5.943 2.524 1.00 54.05 H new ATOM 0 HD1 PHE A 63 7.685 6.887 3.728 1.00 12.43 H new ATOM 0 HD2 PHE A 63 7.560 3.510 1.123 1.00 74.03 H new ATOM 0 HE1 PHE A 63 5.581 6.168 4.762 1.00 4.33 H new ATOM 0 HE2 PHE A 63 5.450 2.796 2.158 1.00 60.31 H new ATOM 0 HZ PHE A 63 4.453 4.124 3.975 1.00 24.35 H new