USER MOD reduce.3.24.130724 H: found=0, std=0, add=630, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 629 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 22 THR OG1 : rot -41:sc= 0.078 USER MOD Set 1.2: A 25 ASN : amide:sc= 0.744 K(o=0.82,f=-4.7!) USER MOD Set 2.1: A 7 THR OG1 : rot 180:sc= 0.0906 USER MOD Set 2.2: A 9 THR OG1 : rot -30:sc= 0.0682 USER MOD Single : A 1 MET CE :methyl -156:sc=-0.000757 (180deg=-0.575) USER MOD Single : A 1 MET N :NH3+ 143:sc= 1.33 (180deg=1.18) USER MOD Single : A 2 GLN : amide:sc=-0.00334 K(o=-0.0033,f=-0.79) USER MOD Single : A 6 LYS NZ :NH3+ 165:sc= -0.0105 (180deg=-0.23) USER MOD Single : A 11 LYS NZ :NH3+ 132:sc= 1.27 (180deg=0.756) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot -70:sc= 0.145 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 140:sc= 1.22 (180deg=1.14) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= -0.441 K(o=-0.44,f=-2.5!) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= -0.257 X(o=-0.26,f=-0.094) USER MOD Single : A 41 GLN : amide:sc= 0.353 K(o=0.35,f=-3.7!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= -0.222 K(o=-0.22,f=-0.84) USER MOD Single : A 55 THR OG1 : rot 180:sc= -0.0391 USER MOD Single : A 57 SER OG : rot 77:sc= 0.424 USER MOD Single : A 59 TYR OH : rot 70:sc= 0.42 USER MOD Single : A 60 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 62 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 63 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.138) USER MOD Single : A 65 SER OG : rot 54:sc= 1.71 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc= -0.255 K(o=-0.26,f=-1) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 12.141 -7.233 -4.743 1.00 9.67 N ATOM 2 CA MET A 1 11.735 -7.562 -3.383 1.00 10.38 C ATOM 3 C MET A 1 10.317 -7.803 -3.095 1.00 9.62 C ATOM 4 O MET A 1 9.597 -7.617 -4.062 1.00 9.62 O ATOM 5 CB MET A 1 12.269 -6.441 -2.439 1.00 13.77 C ATOM 6 CG MET A 1 11.507 -5.067 -2.399 1.00 16.29 C ATOM 7 SD MET A 1 12.274 -3.720 -1.474 1.00 17.17 S ATOM 8 CE MET A 1 10.940 -2.478 -1.619 1.00 16.11 C ATOM 0 H1 MET A 1 12.909 -6.533 -4.716 1.00 9.67 H new ATOM 0 H2 MET A 1 12.473 -8.093 -5.224 1.00 9.67 H new ATOM 0 H3 MET A 1 11.331 -6.838 -5.261 1.00 9.67 H new ATOM 0 HA MET A 1 12.171 -8.547 -3.216 1.00 10.38 H new ATOM 0 HB2 MET A 1 12.284 -6.841 -1.425 1.00 13.77 H new ATOM 0 HB3 MET A 1 13.303 -6.238 -2.717 1.00 13.77 H new ATOM 0 HG2 MET A 1 11.363 -4.731 -3.426 1.00 16.29 H new ATOM 0 HG3 MET A 1 10.517 -5.243 -1.979 1.00 16.29 H new ATOM 0 HE1 MET A 1 11.359 -1.479 -1.502 1.00 16.11 H new ATOM 0 HE2 MET A 1 10.470 -2.562 -2.599 1.00 16.11 H new ATOM 0 HE3 MET A 1 10.195 -2.652 -0.843 1.00 16.11 H new ATOM 20 N GLN A 2 9.920 -8.286 -1.877 1.00 9.27 N ATOM 21 CA GLN A 2 8.568 -8.501 -1.441 1.00 9.07 C ATOM 22 C GLN A 2 8.125 -7.410 -0.491 1.00 8.72 C ATOM 23 O GLN A 2 8.939 -6.946 0.256 1.00 8.22 O ATOM 24 CB GLN A 2 8.347 -9.918 -0.733 1.00 14.46 C ATOM 25 CG GLN A 2 8.926 -11.121 -1.539 1.00 17.01 C ATOM 26 CD GLN A 2 8.393 -11.242 -2.975 1.00 20.10 C ATOM 27 OE1 GLN A 2 7.204 -11.372 -3.282 1.00 21.89 O ATOM 28 NE2 GLN A 2 9.340 -11.211 -3.938 1.00 19.49 N ATOM 0 H GLN A 2 10.599 -8.539 -1.159 1.00 9.27 H new ATOM 0 HA GLN A 2 7.965 -8.483 -2.349 1.00 9.07 H new ATOM 0 HB2 GLN A 2 8.810 -9.897 0.253 1.00 14.46 H new ATOM 0 HB3 GLN A 2 7.279 -10.075 -0.581 1.00 14.46 H new ATOM 0 HG2 GLN A 2 10.012 -11.029 -1.574 1.00 17.01 H new ATOM 0 HG3 GLN A 2 8.701 -12.043 -1.003 1.00 17.01 H new ATOM 0 HE21 GLN A 2 10.322 -11.104 -3.684 1.00 19.49 H new ATOM 0 HE22 GLN A 2 9.073 -11.295 -4.919 1.00 19.49 H new ATOM 37 N ILE A 3 6.834 -7.059 -0.468 1.00 5.87 N ATOM 38 CA ILE A 3 6.275 -6.287 0.584 1.00 5.07 C ATOM 39 C ILE A 3 5.054 -6.963 1.085 1.00 4.01 C ATOM 40 O ILE A 3 4.402 -7.682 0.305 1.00 4.61 O ATOM 41 CB ILE A 3 6.071 -4.801 0.345 1.00 6.55 C ATOM 42 CG1 ILE A 3 5.138 -4.597 -0.867 1.00 4.72 C ATOM 43 CG2 ILE A 3 7.504 -4.168 0.230 1.00 5.58 C ATOM 44 CD1 ILE A 3 4.727 -3.130 -1.061 1.00 10.83 C ATOM 0 H ILE A 3 6.166 -7.317 -1.195 1.00 5.87 H new ATOM 0 HA ILE A 3 7.048 -6.258 1.352 1.00 5.07 H new ATOM 0 HB ILE A 3 5.559 -4.287 1.158 1.00 6.55 H new ATOM 0 HG12 ILE A 3 5.638 -4.952 -1.768 1.00 4.72 H new ATOM 0 HG13 ILE A 3 4.243 -5.206 -0.738 1.00 4.72 H new ATOM 0 HG21 ILE A 3 7.415 -3.095 0.057 1.00 5.58 H new ATOM 0 HG22 ILE A 3 8.054 -4.342 1.155 1.00 5.58 H new ATOM 0 HG23 ILE A 3 8.039 -4.627 -0.602 1.00 5.58 H new ATOM 0 HD11 ILE A 3 4.071 -3.047 -1.928 1.00 10.83 H new ATOM 0 HD12 ILE A 3 4.201 -2.779 -0.173 1.00 10.83 H new ATOM 0 HD13 ILE A 3 5.617 -2.521 -1.220 1.00 10.83 H new ATOM 56 N PHE A 4 4.596 -6.731 2.334 1.00 4.55 N ATOM 57 CA PHE A 4 3.552 -7.395 2.970 1.00 4.68 C ATOM 58 C PHE A 4 2.358 -6.379 3.125 1.00 5.30 C ATOM 59 O PHE A 4 2.514 -5.308 3.724 1.00 5.58 O ATOM 60 CB PHE A 4 3.773 -8.057 4.308 1.00 4.83 C ATOM 61 CG PHE A 4 4.733 -9.173 4.222 1.00 7.97 C ATOM 62 CD1 PHE A 4 4.388 -10.369 3.487 1.00 6.69 C ATOM 63 CD2 PHE A 4 5.903 -9.264 5.097 1.00 8.34 C ATOM 64 CE1 PHE A 4 5.056 -11.562 3.631 1.00 9.10 C ATOM 65 CE2 PHE A 4 6.732 -10.456 5.086 1.00 10.61 C ATOM 66 CZ PHE A 4 6.211 -11.603 4.413 1.00 8.90 C ATOM 0 H PHE A 4 5.010 -6.012 2.927 1.00 4.55 H new ATOM 0 HA PHE A 4 3.379 -8.247 2.312 1.00 4.68 H new ATOM 0 HB2 PHE A 4 4.139 -7.319 5.021 1.00 4.83 H new ATOM 0 HB3 PHE A 4 2.822 -8.426 4.691 1.00 4.83 H new ATOM 0 HD1 PHE A 4 3.564 -10.323 2.790 1.00 6.69 H new ATOM 0 HD2 PHE A 4 6.150 -8.442 5.753 1.00 8.34 H new ATOM 0 HE1 PHE A 4 4.692 -12.455 3.145 1.00 9.10 H new ATOM 0 HE2 PHE A 4 7.700 -10.474 5.565 1.00 10.61 H new ATOM 0 HZ PHE A 4 6.734 -12.543 4.514 1.00 8.90 H new ATOM 76 N VAL A 5 1.120 -6.733 2.697 1.00 4.44 N ATOM 77 CA VAL A 5 -0.033 -5.834 2.850 1.00 3.87 C ATOM 78 C VAL A 5 -1.046 -6.526 3.774 1.00 4.93 C ATOM 79 O VAL A 5 -1.427 -7.634 3.524 1.00 6.84 O ATOM 80 CB VAL A 5 -0.708 -5.416 1.540 1.00 2.99 C ATOM 81 CG1 VAL A 5 -1.843 -4.386 1.777 1.00 5.28 C ATOM 82 CG2 VAL A 5 0.318 -4.885 0.476 1.00 9.13 C ATOM 0 H VAL A 5 0.904 -7.624 2.250 1.00 4.44 H new ATOM 0 HA VAL A 5 0.340 -4.901 3.273 1.00 3.87 H new ATOM 0 HB VAL A 5 -1.157 -6.321 1.130 1.00 2.99 H new ATOM 0 HG11 VAL A 5 -2.295 -4.116 0.822 1.00 5.28 H new ATOM 0 HG12 VAL A 5 -2.601 -4.823 2.427 1.00 5.28 H new ATOM 0 HG13 VAL A 5 -1.432 -3.493 2.249 1.00 5.28 H new ATOM 0 HG21 VAL A 5 -0.214 -4.603 -0.433 1.00 9.13 H new ATOM 0 HG22 VAL A 5 0.840 -4.016 0.876 1.00 9.13 H new ATOM 0 HG23 VAL A 5 1.041 -5.668 0.245 1.00 9.13 H new ATOM 92 N LYS A 6 -1.332 -5.978 4.926 1.00 6.04 N ATOM 93 CA LYS A 6 -2.324 -6.530 5.836 1.00 6.12 C ATOM 94 C LYS A 6 -3.612 -5.762 5.652 1.00 6.57 C ATOM 95 O LYS A 6 -3.655 -4.570 5.609 1.00 5.76 O ATOM 96 CB LYS A 6 -1.870 -6.440 7.330 1.00 7.45 C ATOM 97 CG LYS A 6 -0.538 -7.203 7.607 1.00 11.12 C ATOM 98 CD LYS A 6 0.151 -6.862 8.894 1.00 14.54 C ATOM 99 CE LYS A 6 -0.590 -7.371 10.179 1.00 18.84 C ATOM 100 NZ LYS A 6 -0.455 -8.789 10.219 1.00 20.55 N ATOM 0 H LYS A 6 -0.884 -5.129 5.270 1.00 6.04 H new ATOM 0 HA LYS A 6 -2.458 -7.587 5.604 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -1.746 -5.392 7.604 1.00 7.45 H new ATOM 0 HB3 LYS A 6 -2.655 -6.846 7.968 1.00 7.45 H new ATOM 0 HG2 LYS A 6 -0.745 -8.273 7.600 1.00 11.12 H new ATOM 0 HG3 LYS A 6 0.150 -7.006 6.785 1.00 11.12 H new ATOM 0 HD2 LYS A 6 1.156 -7.284 8.877 1.00 14.54 H new ATOM 0 HD3 LYS A 6 0.261 -5.779 8.957 1.00 14.54 H new ATOM 0 HE2 LYS A 6 -0.160 -6.920 11.073 1.00 18.84 H new ATOM 0 HE3 LYS A 6 -1.642 -7.087 10.153 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 -0.705 -9.135 11.167 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 -1.089 -9.218 9.515 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 0.528 -9.050 10.003 1.00 20.55 H new ATOM 114 N THR A 7 -4.737 -6.527 5.582 1.00 7.41 N ATOM 115 CA THR A 7 -6.067 -6.043 5.332 1.00 7.48 C ATOM 116 C THR A 7 -6.897 -5.897 6.648 1.00 8.75 C ATOM 117 O THR A 7 -6.489 -6.370 7.702 1.00 8.58 O ATOM 118 CB THR A 7 -6.856 -6.829 4.350 1.00 9.61 C ATOM 119 OG1 THR A 7 -7.175 -8.112 4.778 1.00 11.78 O ATOM 120 CG2 THR A 7 -6.031 -6.962 3.035 1.00 9.17 C ATOM 0 H THR A 7 -4.708 -7.539 5.708 1.00 7.41 H new ATOM 0 HA THR A 7 -5.893 -5.065 4.883 1.00 7.48 H new ATOM 0 HB THR A 7 -7.792 -6.289 4.209 1.00 9.61 H new ATOM 0 HG1 THR A 7 -7.694 -8.569 4.084 1.00 11.78 H new ATOM 0 HG21 THR A 7 -6.600 -7.538 2.305 1.00 9.17 H new ATOM 0 HG22 THR A 7 -5.824 -5.970 2.633 1.00 9.17 H new ATOM 0 HG23 THR A 7 -5.091 -7.471 3.245 1.00 9.17 H new ATOM 128 N LEU A 8 -8.104 -5.231 6.500 1.00 9.84 N ATOM 129 CA LEU A 8 -9.006 -4.968 7.606 1.00 14.15 C ATOM 130 C LEU A 8 -9.483 -6.281 8.230 1.00 17.37 C ATOM 131 O LEU A 8 -9.658 -6.349 9.443 1.00 17.01 O ATOM 132 CB LEU A 8 -10.209 -4.034 7.195 1.00 16.63 C ATOM 133 CG LEU A 8 -9.917 -2.575 6.760 1.00 18.88 C ATOM 134 CD1 LEU A 8 -11.254 -1.815 6.613 1.00 19.31 C ATOM 135 CD2 LEU A 8 -8.905 -1.824 7.672 1.00 18.59 C ATOM 0 H LEU A 8 -8.441 -4.880 5.604 1.00 9.84 H new ATOM 0 HA LEU A 8 -8.448 -4.417 8.363 1.00 14.15 H new ATOM 0 HB2 LEU A 8 -10.738 -4.521 6.376 1.00 16.63 H new ATOM 0 HB3 LEU A 8 -10.897 -3.994 8.040 1.00 16.63 H new ATOM 0 HG LEU A 8 -9.413 -2.617 5.795 1.00 18.88 H new ATOM 0 HD11 LEU A 8 -11.057 -0.788 6.307 1.00 19.31 H new ATOM 0 HD12 LEU A 8 -11.871 -2.306 5.860 1.00 19.31 H new ATOM 0 HD13 LEU A 8 -11.779 -1.815 7.568 1.00 19.31 H new ATOM 0 HD21 LEU A 8 -8.758 -0.811 7.296 1.00 18.59 H new ATOM 0 HD22 LEU A 8 -9.294 -1.781 8.689 1.00 18.59 H new ATOM 0 HD23 LEU A 8 -7.952 -2.353 7.671 1.00 18.59 H new ATOM 147 N THR A 9 -9.692 -7.322 7.387 1.00 18.33 N ATOM 148 CA THR A 9 -10.082 -8.644 7.855 1.00 19.24 C ATOM 149 C THR A 9 -8.915 -9.410 8.501 1.00 19.48 C ATOM 150 O THR A 9 -9.083 -10.338 9.293 1.00 23.14 O ATOM 151 CB THR A 9 -10.645 -9.464 6.691 1.00 18.97 C ATOM 152 OG1 THR A 9 -9.686 -9.794 5.700 1.00 20.24 O ATOM 153 CG2 THR A 9 -11.686 -8.580 5.989 1.00 19.70 C ATOM 0 H THR A 9 -9.592 -7.254 6.374 1.00 18.33 H new ATOM 0 HA THR A 9 -10.844 -8.499 8.621 1.00 19.24 H new ATOM 0 HB THR A 9 -11.032 -10.393 7.110 1.00 18.97 H new ATOM 0 HG1 THR A 9 -9.005 -9.091 5.657 1.00 20.24 H new ATOM 0 HG21 THR A 9 -12.117 -9.123 5.148 1.00 19.70 H new ATOM 0 HG22 THR A 9 -12.475 -8.317 6.694 1.00 19.70 H new ATOM 0 HG23 THR A 9 -11.206 -7.671 5.626 1.00 19.70 H new ATOM 161 N GLY A 10 -7.695 -9.009 8.248 1.00 19.43 N ATOM 162 CA GLY A 10 -6.501 -9.471 8.963 1.00 18.74 C ATOM 163 C GLY A 10 -5.753 -10.415 8.090 1.00 17.62 C ATOM 164 O GLY A 10 -4.811 -11.056 8.566 1.00 19.74 O ATOM 0 H GLY A 10 -7.484 -8.330 7.517 1.00 19.43 H new ATOM 0 HA2 GLY A 10 -5.870 -8.623 9.230 1.00 18.74 H new ATOM 0 HA3 GLY A 10 -6.785 -9.962 9.894 1.00 18.74 H new ATOM 168 N LYS A 11 -6.027 -10.426 6.764 1.00 13.56 N ATOM 169 CA LYS A 11 -5.376 -11.320 5.877 1.00 11.91 C ATOM 170 C LYS A 11 -4.130 -10.656 5.393 1.00 10.18 C ATOM 171 O LYS A 11 -4.141 -9.443 5.146 1.00 9.10 O ATOM 172 CB LYS A 11 -6.311 -11.678 4.670 1.00 13.43 C ATOM 173 CG LYS A 11 -5.897 -12.815 3.777 1.00 16.69 C ATOM 174 CD LYS A 11 -6.851 -13.029 2.594 1.00 17.92 C ATOM 175 CE LYS A 11 -6.570 -12.099 1.319 1.00 20.81 C ATOM 176 NZ LYS A 11 -7.566 -12.295 0.238 1.00 21.93 N ATOM 0 H LYS A 11 -6.704 -9.808 6.317 1.00 13.56 H new ATOM 0 HA LYS A 11 -5.134 -12.250 6.391 1.00 11.91 H new ATOM 0 HB2 LYS A 11 -7.299 -11.907 5.068 1.00 13.43 H new ATOM 0 HB3 LYS A 11 -6.416 -10.787 4.051 1.00 13.43 H new ATOM 0 HG2 LYS A 11 -4.893 -12.624 3.397 1.00 16.69 H new ATOM 0 HG3 LYS A 11 -5.846 -13.731 4.365 1.00 16.69 H new ATOM 0 HD2 LYS A 11 -6.792 -14.072 2.284 1.00 17.92 H new ATOM 0 HD3 LYS A 11 -7.872 -12.855 2.934 1.00 17.92 H new ATOM 0 HE2 LYS A 11 -6.576 -11.054 1.628 1.00 20.81 H new ATOM 0 HE3 LYS A 11 -5.573 -12.311 0.932 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 -7.907 -11.370 -0.091 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 -7.123 -12.803 -0.554 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 -8.367 -12.850 0.601 1.00 21.93 H new ATOM 190 N THR A 12 -3.042 -11.444 5.329 1.00 9.63 N ATOM 191 CA THR A 12 -1.750 -10.912 4.786 1.00 9.85 C ATOM 192 C THR A 12 -1.717 -11.209 3.274 1.00 11.66 C ATOM 193 O THR A 12 -2.111 -12.338 2.938 1.00 12.33 O ATOM 194 CB THR A 12 -0.405 -11.376 5.441 1.00 10.85 C ATOM 195 OG1 THR A 12 -0.501 -11.268 6.856 1.00 10.91 O ATOM 196 CG2 THR A 12 0.721 -10.382 5.020 1.00 9.63 C ATOM 0 H THR A 12 -3.014 -12.418 5.631 1.00 9.63 H new ATOM 0 HA THR A 12 -1.773 -9.852 5.038 1.00 9.85 H new ATOM 0 HB THR A 12 -0.198 -12.400 5.130 1.00 10.85 H new ATOM 0 HG1 THR A 12 0.341 -11.560 7.264 1.00 10.91 H new ATOM 0 HG21 THR A 12 1.665 -10.691 5.468 1.00 9.63 H new ATOM 0 HG22 THR A 12 0.818 -10.381 3.934 1.00 9.63 H new ATOM 0 HG23 THR A 12 0.468 -9.379 5.363 1.00 9.63 H new ATOM 204 N ILE A 13 -1.283 -10.255 2.424 1.00 10.42 N ATOM 205 CA ILE A 13 -1.022 -10.443 1.011 1.00 11.84 C ATOM 206 C ILE A 13 0.305 -9.967 0.589 1.00 10.55 C ATOM 207 O ILE A 13 0.655 -8.806 0.793 1.00 11.92 O ATOM 208 CB ILE A 13 -2.013 -9.591 0.115 1.00 14.86 C ATOM 209 CG1 ILE A 13 -3.432 -9.958 0.420 1.00 14.87 C ATOM 210 CG2 ILE A 13 -1.713 -9.852 -1.410 1.00 17.08 C ATOM 211 CD1 ILE A 13 -4.523 -9.084 -0.160 1.00 16.46 C ATOM 0 H ILE A 13 -1.102 -9.299 2.732 1.00 10.42 H new ATOM 0 HA ILE A 13 -1.127 -11.520 0.878 1.00 11.84 H new ATOM 0 HB ILE A 13 -1.866 -8.534 0.336 1.00 14.86 H new ATOM 0 HG12 ILE A 13 -3.598 -10.977 0.071 1.00 14.87 H new ATOM 0 HG13 ILE A 13 -3.551 -9.969 1.503 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -2.397 -9.264 -2.021 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -0.686 -9.562 -1.634 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -1.848 -10.911 -1.631 1.00 17.08 H new ATOM 0 HD11 ILE A 13 -5.497 -9.469 0.143 1.00 16.46 H new ATOM 0 HD12 ILE A 13 -4.406 -8.064 0.207 1.00 16.46 H new ATOM 0 HD13 ILE A 13 -4.453 -9.089 -1.248 1.00 16.46 H new ATOM 223 N THR A 14 1.116 -10.897 -0.006 1.00 9.39 N ATOM 224 CA THR A 14 2.522 -10.634 -0.321 1.00 9.63 C ATOM 225 C THR A 14 2.495 -10.025 -1.697 1.00 11.20 C ATOM 226 O THR A 14 1.936 -10.607 -2.580 1.00 11.63 O ATOM 227 CB THR A 14 3.403 -11.877 -0.383 1.00 10.38 C ATOM 228 OG1 THR A 14 3.366 -12.631 0.796 1.00 16.30 O ATOM 229 CG2 THR A 14 4.885 -11.446 -0.525 1.00 11.66 C ATOM 0 H THR A 14 0.801 -11.831 -0.270 1.00 9.39 H new ATOM 0 HA THR A 14 2.946 -10.008 0.464 1.00 9.63 H new ATOM 0 HB THR A 14 3.030 -12.465 -1.222 1.00 10.38 H new ATOM 0 HG1 THR A 14 3.828 -12.144 1.510 1.00 16.30 H new ATOM 0 HG21 THR A 14 5.519 -12.332 -0.570 1.00 11.66 H new ATOM 0 HG22 THR A 14 5.009 -10.865 -1.439 1.00 11.66 H new ATOM 0 HG23 THR A 14 5.171 -10.838 0.333 1.00 11.66 H new ATOM 237 N LEU A 15 3.180 -8.920 -1.856 1.00 8.29 N ATOM 238 CA LEU A 15 3.236 -8.292 -3.156 1.00 9.03 C ATOM 239 C LEU A 15 4.691 -8.226 -3.498 1.00 8.59 C ATOM 240 O LEU A 15 5.515 -8.088 -2.575 1.00 7.79 O ATOM 241 CB LEU A 15 2.688 -6.876 -3.067 1.00 11.08 C ATOM 242 CG LEU A 15 1.198 -6.760 -2.778 1.00 15.79 C ATOM 243 CD1 LEU A 15 0.751 -5.294 -2.888 1.00 15.88 C ATOM 244 CD2 LEU A 15 0.311 -7.646 -3.725 1.00 15.27 C ATOM 0 H LEU A 15 3.698 -8.443 -1.118 1.00 8.29 H new ATOM 0 HA LEU A 15 2.654 -8.841 -3.897 1.00 9.03 H new ATOM 0 HB2 LEU A 15 3.233 -6.344 -2.287 1.00 11.08 H new ATOM 0 HB3 LEU A 15 2.898 -6.366 -4.007 1.00 11.08 H new ATOM 0 HG LEU A 15 1.053 -7.129 -1.763 1.00 15.79 H new ATOM 0 HD11 LEU A 15 -0.316 -5.222 -2.679 1.00 15.88 H new ATOM 0 HD12 LEU A 15 1.303 -4.690 -2.167 1.00 15.88 H new ATOM 0 HD13 LEU A 15 0.949 -4.928 -3.895 1.00 15.88 H new ATOM 0 HD21 LEU A 15 -0.740 -7.517 -3.465 1.00 15.27 H new ATOM 0 HD22 LEU A 15 0.469 -7.343 -4.760 1.00 15.27 H new ATOM 0 HD23 LEU A 15 0.587 -8.694 -3.607 1.00 15.27 H new ATOM 256 N GLU A 16 5.072 -8.366 -4.803 1.00 11.04 N ATOM 257 CA GLU A 16 6.450 -8.213 -5.260 1.00 11.50 C ATOM 258 C GLU A 16 6.628 -6.806 -5.798 1.00 10.13 C ATOM 259 O GLU A 16 5.839 -6.391 -6.641 1.00 9.83 O ATOM 260 CB GLU A 16 6.945 -9.276 -6.307 1.00 17.22 C ATOM 261 CG GLU A 16 8.359 -8.937 -6.978 1.00 23.33 C ATOM 262 CD GLU A 16 8.831 -10.010 -7.970 1.00 26.99 C ATOM 263 OE1 GLU A 16 8.045 -10.355 -8.946 1.00 28.86 O ATOM 264 OE2 GLU A 16 9.891 -10.613 -7.733 1.00 28.90 O ATOM 0 H GLU A 16 4.417 -8.588 -5.552 1.00 11.04 H new ATOM 0 HA GLU A 16 7.080 -8.393 -4.389 1.00 11.50 H new ATOM 0 HB2 GLU A 16 7.013 -10.247 -5.816 1.00 17.22 H new ATOM 0 HB3 GLU A 16 6.196 -9.369 -7.094 1.00 17.22 H new ATOM 0 HG2 GLU A 16 8.288 -7.980 -7.495 1.00 23.33 H new ATOM 0 HG3 GLU A 16 9.108 -8.822 -6.194 1.00 23.33 H new ATOM 271 N VAL A 17 7.720 -6.192 -5.445 1.00 8.99 N ATOM 272 CA VAL A 17 8.099 -4.781 -5.849 1.00 8.85 C ATOM 273 C VAL A 17 9.568 -4.639 -6.071 1.00 8.04 C ATOM 274 O VAL A 17 10.352 -5.479 -5.653 1.00 8.99 O ATOM 275 CB VAL A 17 7.716 -3.813 -4.736 1.00 9.78 C ATOM 276 CG1 VAL A 17 6.260 -3.413 -4.862 1.00 12.05 C ATOM 277 CG2 VAL A 17 8.020 -4.221 -3.275 1.00 10.54 C ATOM 0 H VAL A 17 8.422 -6.633 -4.851 1.00 8.99 H new ATOM 0 HA VAL A 17 7.571 -4.562 -6.777 1.00 8.85 H new ATOM 0 HB VAL A 17 8.392 -2.976 -4.909 1.00 9.78 H new ATOM 0 HG11 VAL A 17 6.002 -2.722 -4.060 1.00 12.05 H new ATOM 0 HG12 VAL A 17 6.098 -2.929 -5.825 1.00 12.05 H new ATOM 0 HG13 VAL A 17 5.631 -4.301 -4.792 1.00 12.05 H new ATOM 0 HG21 VAL A 17 7.690 -3.431 -2.600 1.00 10.54 H new ATOM 0 HG22 VAL A 17 7.492 -5.145 -3.038 1.00 10.54 H new ATOM 0 HG23 VAL A 17 9.092 -4.375 -3.156 1.00 10.54 H new ATOM 287 N GLU A 18 9.891 -3.540 -6.770 1.00 7.29 N ATOM 288 CA GLU A 18 11.325 -3.096 -6.929 1.00 7.08 C ATOM 289 C GLU A 18 11.310 -1.739 -6.318 1.00 6.45 C ATOM 290 O GLU A 18 10.266 -1.122 -6.159 1.00 5.28 O ATOM 291 CB GLU A 18 11.680 -2.890 -8.384 1.00 10.28 C ATOM 292 CG GLU A 18 11.737 -4.201 -9.180 1.00 12.65 C ATOM 293 CD GLU A 18 11.632 -3.905 -10.714 1.00 14.15 C ATOM 294 OE1 GLU A 18 11.610 -2.723 -11.114 1.00 14.33 O ATOM 295 OE2 GLU A 18 11.550 -4.891 -11.495 1.00 18.17 O ATOM 0 H GLU A 18 9.210 -2.939 -7.234 1.00 7.29 H new ATOM 0 HA GLU A 18 12.020 -3.818 -6.501 1.00 7.08 H new ATOM 0 HB2 GLU A 18 10.946 -2.226 -8.841 1.00 10.28 H new ATOM 0 HB3 GLU A 18 12.646 -2.390 -8.449 1.00 10.28 H new ATOM 0 HG2 GLU A 18 12.668 -4.725 -8.966 1.00 12.65 H new ATOM 0 HG3 GLU A 18 10.924 -4.858 -8.872 1.00 12.65 H new ATOM 302 N PRO A 19 12.414 -1.178 -5.972 1.00 7.24 N ATOM 303 CA PRO A 19 12.379 -0.114 -4.956 1.00 7.07 C ATOM 304 C PRO A 19 12.023 1.244 -5.572 1.00 6.65 C ATOM 305 O PRO A 19 11.924 2.194 -4.805 1.00 6.37 O ATOM 306 CB PRO A 19 13.790 -0.118 -4.342 1.00 7.61 C ATOM 307 CG PRO A 19 14.675 -0.773 -5.410 1.00 8.16 C ATOM 308 CD PRO A 19 13.710 -1.777 -6.043 1.00 7.49 C ATOM 0 HA PRO A 19 11.610 -0.288 -4.203 1.00 7.07 H new ATOM 0 HB2 PRO A 19 14.126 0.894 -4.115 1.00 7.61 H new ATOM 0 HB3 PRO A 19 13.814 -0.680 -3.408 1.00 7.61 H new ATOM 0 HG2 PRO A 19 15.045 -0.048 -6.135 1.00 8.16 H new ATOM 0 HG3 PRO A 19 15.547 -1.262 -4.975 1.00 8.16 H new ATOM 0 HD2 PRO A 19 13.987 -1.986 -7.076 1.00 7.49 H new ATOM 0 HD3 PRO A 19 13.730 -2.727 -5.509 1.00 7.49 H new ATOM 316 N SER A 20 11.985 1.339 -6.938 1.00 6.80 N ATOM 317 CA SER A 20 11.553 2.505 -7.646 1.00 6.28 C ATOM 318 C SER A 20 10.082 2.494 -7.956 1.00 8.45 C ATOM 319 O SER A 20 9.588 3.533 -8.428 1.00 7.26 O ATOM 320 CB SER A 20 12.489 2.711 -8.859 1.00 8.57 C ATOM 321 OG SER A 20 12.316 1.750 -9.897 1.00 11.13 O ATOM 0 H SER A 20 12.266 0.575 -7.552 1.00 6.80 H new ATOM 0 HA SER A 20 11.644 3.386 -7.011 1.00 6.28 H new ATOM 0 HB2 SER A 20 12.321 3.707 -9.269 1.00 8.57 H new ATOM 0 HB3 SER A 20 13.523 2.678 -8.516 1.00 8.57 H new ATOM 0 HG SER A 20 12.938 1.944 -10.629 1.00 11.13 H new ATOM 327 N ASP A 21 9.399 1.413 -7.680 1.00 7.50 N ATOM 328 CA ASP A 21 7.915 1.377 -7.600 1.00 7.70 C ATOM 329 C ASP A 21 7.254 2.383 -6.714 1.00 7.08 C ATOM 330 O ASP A 21 7.893 2.832 -5.719 1.00 8.11 O ATOM 331 CB ASP A 21 7.549 -0.066 -7.280 1.00 11.00 C ATOM 332 CG ASP A 21 7.800 -0.992 -8.369 1.00 15.32 C ATOM 333 OD1 ASP A 21 8.234 -0.613 -9.479 1.00 18.03 O ATOM 334 OD2 ASP A 21 7.717 -2.245 -8.128 1.00 14.36 O ATOM 0 H ASP A 21 9.838 0.510 -7.498 1.00 7.50 H new ATOM 0 HA ASP A 21 7.511 1.698 -8.560 1.00 7.70 H new ATOM 0 HB2 ASP A 21 8.113 -0.388 -6.405 1.00 11.00 H new ATOM 0 HB3 ASP A 21 6.493 -0.112 -7.013 1.00 11.00 H new ATOM 339 N THR A 22 6.090 2.871 -7.000 1.00 5.37 N ATOM 340 CA THR A 22 5.412 3.979 -6.309 1.00 6.01 C ATOM 341 C THR A 22 4.293 3.416 -5.432 1.00 8.01 C ATOM 342 O THR A 22 3.974 2.225 -5.576 1.00 8.11 O ATOM 343 CB THR A 22 4.820 5.102 -7.300 1.00 8.92 C ATOM 344 OG1 THR A 22 3.988 4.560 -8.288 1.00 10.22 O ATOM 345 CG2 THR A 22 6.009 5.843 -8.008 1.00 9.65 C ATOM 0 H THR A 22 5.531 2.499 -7.768 1.00 5.37 H new ATOM 0 HA THR A 22 6.167 4.480 -5.704 1.00 6.01 H new ATOM 0 HB THR A 22 4.226 5.787 -6.695 1.00 8.92 H new ATOM 0 HG1 THR A 22 4.376 3.723 -8.619 1.00 10.22 H new ATOM 0 HG21 THR A 22 5.614 6.605 -8.680 1.00 9.65 H new ATOM 0 HG22 THR A 22 6.642 6.315 -7.257 1.00 9.65 H new ATOM 0 HG23 THR A 22 6.597 5.125 -8.579 1.00 9.65 H new ATOM 353 N ILE A 23 3.676 4.124 -4.492 1.00 8.32 N ATOM 354 CA ILE A 23 2.694 3.594 -3.610 1.00 9.92 C ATOM 355 C ILE A 23 1.383 3.420 -4.425 1.00 10.01 C ATOM 356 O ILE A 23 0.589 2.510 -4.210 1.00 8.71 O ATOM 357 CB ILE A 23 2.564 4.558 -2.407 1.00 10.78 C ATOM 358 CG1 ILE A 23 3.899 4.987 -1.812 1.00 11.38 C ATOM 359 CG2 ILE A 23 1.592 4.000 -1.384 1.00 10.90 C ATOM 360 CD1 ILE A 23 4.844 3.789 -1.561 1.00 12.30 C ATOM 0 H ILE A 23 3.866 5.114 -4.334 1.00 8.32 H new ATOM 0 HA ILE A 23 2.957 2.617 -3.204 1.00 9.92 H new ATOM 0 HB ILE A 23 2.144 5.490 -2.784 1.00 10.78 H new ATOM 0 HG12 ILE A 23 4.384 5.694 -2.486 1.00 11.38 H new ATOM 0 HG13 ILE A 23 3.723 5.511 -0.872 1.00 11.38 H new ATOM 0 HG21 ILE A 23 1.512 4.690 -0.544 1.00 10.90 H new ATOM 0 HG22 ILE A 23 0.612 3.873 -1.844 1.00 10.90 H new ATOM 0 HG23 ILE A 23 1.953 3.035 -1.028 1.00 10.90 H new ATOM 0 HD11 ILE A 23 5.782 4.148 -1.137 1.00 12.30 H new ATOM 0 HD12 ILE A 23 4.373 3.094 -0.866 1.00 12.30 H new ATOM 0 HD13 ILE A 23 5.044 3.280 -2.504 1.00 12.30 H new ATOM 372 N GLU A 24 1.146 4.236 -5.487 1.00 9.54 N ATOM 373 CA GLU A 24 0.199 3.931 -6.557 1.00 11.81 C ATOM 374 C GLU A 24 0.341 2.595 -7.129 1.00 11.14 C ATOM 375 O GLU A 24 -0.663 1.995 -7.469 1.00 10.62 O ATOM 376 CB GLU A 24 0.342 5.012 -7.726 1.00 19.24 C ATOM 377 CG GLU A 24 -0.730 4.808 -8.802 1.00 27.76 C ATOM 378 CD GLU A 24 -0.896 6.122 -9.663 1.00 32.92 C ATOM 379 OE1 GLU A 24 0.132 6.721 -9.966 1.00 36.51 O ATOM 380 OE2 GLU A 24 -2.018 6.454 -10.045 1.00 34.80 O ATOM 0 H GLU A 24 1.620 5.130 -5.611 1.00 9.54 H new ATOM 0 HA GLU A 24 -0.788 3.966 -6.095 1.00 11.81 H new ATOM 0 HB2 GLU A 24 0.257 6.016 -7.309 1.00 19.24 H new ATOM 0 HB3 GLU A 24 1.332 4.937 -8.176 1.00 19.24 H new ATOM 0 HG2 GLU A 24 -0.454 3.974 -9.447 1.00 27.76 H new ATOM 0 HG3 GLU A 24 -1.680 4.548 -8.335 1.00 27.76 H new ATOM 387 N ASN A 25 1.559 1.917 -7.203 1.00 9.43 N ATOM 388 CA ASN A 25 1.779 0.549 -7.705 1.00 10.96 C ATOM 389 C ASN A 25 1.269 -0.473 -6.700 1.00 9.68 C ATOM 390 O ASN A 25 0.598 -1.400 -7.193 1.00 9.33 O ATOM 391 CB ASN A 25 3.259 0.159 -8.102 1.00 16.78 C ATOM 392 CG ASN A 25 3.685 1.026 -9.284 1.00 22.31 C ATOM 393 OD1 ASN A 25 4.742 1.666 -9.214 1.00 25.66 O ATOM 394 ND2 ASN A 25 2.917 1.115 -10.381 1.00 24.70 N ATOM 0 H ASN A 25 2.428 2.354 -6.895 1.00 9.43 H new ATOM 0 HA ASN A 25 1.217 0.537 -8.639 1.00 10.96 H new ATOM 0 HB2 ASN A 25 3.931 0.312 -7.258 1.00 16.78 H new ATOM 0 HB3 ASN A 25 3.315 -0.897 -8.367 1.00 16.78 H new ATOM 0 HD21 ASN A 25 3.204 1.710 -11.158 1.00 24.70 H new ATOM 0 HD22 ASN A 25 2.046 0.587 -10.438 1.00 24.70 H new ATOM 401 N VAL A 26 1.518 -0.283 -5.392 1.00 6.52 N ATOM 402 CA VAL A 26 0.987 -1.066 -4.288 1.00 5.53 C ATOM 403 C VAL A 26 -0.532 -1.149 -4.300 1.00 4.42 C ATOM 404 O VAL A 26 -1.063 -2.241 -4.057 1.00 3.40 O ATOM 405 CB VAL A 26 1.460 -0.505 -2.953 1.00 3.86 C ATOM 406 CG1 VAL A 26 0.945 -1.367 -1.725 1.00 7.25 C ATOM 407 CG2 VAL A 26 2.937 -0.364 -2.976 1.00 8.12 C ATOM 0 H VAL A 26 2.131 0.466 -5.071 1.00 6.52 H new ATOM 0 HA VAL A 26 1.370 -2.078 -4.418 1.00 5.53 H new ATOM 0 HB VAL A 26 1.024 0.484 -2.810 1.00 3.86 H new ATOM 0 HG11 VAL A 26 1.307 -0.929 -0.795 1.00 7.25 H new ATOM 0 HG12 VAL A 26 -0.145 -1.378 -1.720 1.00 7.25 H new ATOM 0 HG13 VAL A 26 1.318 -2.387 -1.815 1.00 7.25 H new ATOM 0 HG21 VAL A 26 3.279 0.037 -2.022 1.00 8.12 H new ATOM 0 HG22 VAL A 26 3.393 -1.340 -3.144 1.00 8.12 H new ATOM 0 HG23 VAL A 26 3.225 0.314 -3.779 1.00 8.12 H new ATOM 417 N LYS A 27 -1.187 -0.008 -4.562 1.00 2.64 N ATOM 418 CA LYS A 27 -2.634 0.074 -4.693 1.00 4.14 C ATOM 419 C LYS A 27 -3.156 -0.588 -5.924 1.00 5.58 C ATOM 420 O LYS A 27 -4.180 -1.226 -5.859 1.00 4.11 O ATOM 421 CB LYS A 27 -3.128 1.517 -4.563 1.00 3.97 C ATOM 422 CG LYS A 27 -2.730 2.153 -3.215 1.00 7.45 C ATOM 423 CD LYS A 27 -3.219 3.613 -3.218 1.00 9.02 C ATOM 424 CE LYS A 27 -2.773 4.293 -1.959 1.00 12.90 C ATOM 425 NZ LYS A 27 -3.259 5.650 -1.920 1.00 15.47 N ATOM 0 H LYS A 27 -0.715 0.887 -4.689 1.00 2.64 H new ATOM 0 HA LYS A 27 -3.047 -0.494 -3.859 1.00 4.14 H new ATOM 0 HB2 LYS A 27 -2.719 2.114 -5.378 1.00 3.97 H new ATOM 0 HB3 LYS A 27 -4.213 1.538 -4.666 1.00 3.97 H new ATOM 0 HG2 LYS A 27 -3.177 1.603 -2.387 1.00 7.45 H new ATOM 0 HG3 LYS A 27 -1.649 2.113 -3.078 1.00 7.45 H new ATOM 0 HD2 LYS A 27 -2.823 4.138 -4.087 1.00 9.02 H new ATOM 0 HD3 LYS A 27 -4.306 3.643 -3.295 1.00 9.02 H new ATOM 0 HE2 LYS A 27 -3.140 3.744 -1.092 1.00 12.90 H new ATOM 0 HE3 LYS A 27 -1.685 4.288 -1.902 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 -3.567 5.881 -0.954 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 -2.499 6.299 -2.206 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 -4.063 5.750 -2.572 1.00 15.47 H new ATOM 439 N ALA A 28 -2.454 -0.434 -7.061 1.00 6.61 N ATOM 440 CA ALA A 28 -2.818 -1.083 -8.278 1.00 7.74 C ATOM 441 C ALA A 28 -2.671 -2.637 -8.187 1.00 9.17 C ATOM 442 O ALA A 28 -3.522 -3.370 -8.705 1.00 11.45 O ATOM 443 CB ALA A 28 -1.792 -0.550 -9.391 1.00 7.68 C ATOM 0 H ALA A 28 -1.621 0.150 -7.135 1.00 6.61 H new ATOM 0 HA ALA A 28 -3.861 -0.865 -8.508 1.00 7.74 H new ATOM 0 HB1 ALA A 28 -2.022 -1.014 -10.350 1.00 7.68 H new ATOM 0 HB2 ALA A 28 -1.883 0.532 -9.481 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -0.773 -0.806 -9.099 1.00 7.68 H new ATOM 449 N LYS A 29 -1.664 -3.180 -7.518 1.00 8.96 N ATOM 450 CA LYS A 29 -1.472 -4.570 -7.217 1.00 7.90 C ATOM 451 C LYS A 29 -2.519 -5.079 -6.243 1.00 6.92 C ATOM 452 O LYS A 29 -2.976 -6.177 -6.350 1.00 6.87 O ATOM 453 CB LYS A 29 -0.116 -4.798 -6.531 1.00 10.28 C ATOM 454 CG LYS A 29 0.992 -4.493 -7.586 1.00 14.94 C ATOM 455 CD LYS A 29 2.404 -4.613 -7.046 1.00 19.69 C ATOM 456 CE LYS A 29 3.532 -4.221 -8.033 1.00 22.63 C ATOM 457 NZ LYS A 29 3.690 -5.098 -9.131 1.00 24.98 N ATOM 0 H LYS A 29 -0.907 -2.605 -7.148 1.00 8.96 H new ATOM 0 HA LYS A 29 -1.536 -5.096 -8.170 1.00 7.90 H new ATOM 0 HB2 LYS A 29 -0.010 -4.148 -5.663 1.00 10.28 H new ATOM 0 HB3 LYS A 29 -0.034 -5.824 -6.173 1.00 10.28 H new ATOM 0 HG2 LYS A 29 0.876 -5.176 -8.428 1.00 14.94 H new ATOM 0 HG3 LYS A 29 0.845 -3.484 -7.971 1.00 14.94 H new ATOM 0 HD2 LYS A 29 2.489 -3.987 -6.158 1.00 19.69 H new ATOM 0 HD3 LYS A 29 2.566 -5.643 -6.727 1.00 19.69 H new ATOM 0 HE2 LYS A 29 3.332 -3.219 -8.412 1.00 22.63 H new ATOM 0 HE3 LYS A 29 4.474 -4.173 -7.486 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 4.464 -4.759 -9.737 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 3.914 -6.052 -8.784 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 2.808 -5.128 -9.681 1.00 24.98 H new ATOM 471 N ILE A 30 -2.957 -4.190 -5.289 1.00 4.57 N ATOM 472 CA ILE A 30 -4.157 -4.593 -4.519 1.00 5.58 C ATOM 473 C ILE A 30 -5.397 -4.599 -5.299 1.00 7.26 C ATOM 474 O ILE A 30 -6.260 -5.507 -5.129 1.00 9.46 O ATOM 475 CB ILE A 30 -4.392 -3.815 -3.179 1.00 5.36 C ATOM 476 CG1 ILE A 30 -3.295 -4.245 -2.151 1.00 2.94 C ATOM 477 CG2 ILE A 30 -5.804 -3.998 -2.536 1.00 2.78 C ATOM 478 CD1 ILE A 30 -3.332 -5.711 -1.658 1.00 2.00 C ATOM 0 H ILE A 30 -2.542 -3.287 -5.060 1.00 4.57 H new ATOM 0 HA ILE A 30 -3.906 -5.620 -4.254 1.00 5.58 H new ATOM 0 HB ILE A 30 -4.330 -2.757 -3.434 1.00 5.36 H new ATOM 0 HG12 ILE A 30 -2.319 -4.063 -2.601 1.00 2.94 H new ATOM 0 HG13 ILE A 30 -3.371 -3.593 -1.281 1.00 2.94 H new ATOM 0 HG21 ILE A 30 -5.862 -3.419 -1.615 1.00 2.78 H new ATOM 0 HG22 ILE A 30 -6.568 -3.651 -3.231 1.00 2.78 H new ATOM 0 HG23 ILE A 30 -5.968 -5.052 -2.313 1.00 2.78 H new ATOM 0 HD11 ILE A 30 -2.520 -5.878 -0.951 1.00 2.00 H new ATOM 0 HD12 ILE A 30 -4.286 -5.906 -1.168 1.00 2.00 H new ATOM 0 HD13 ILE A 30 -3.217 -6.384 -2.508 1.00 2.00 H new ATOM 490 N GLN A 31 -5.530 -3.660 -6.330 1.00 7.06 N ATOM 491 CA GLN A 31 -6.644 -3.800 -7.250 1.00 8.67 C ATOM 492 C GLN A 31 -6.683 -5.060 -8.009 1.00 10.90 C ATOM 493 O GLN A 31 -7.715 -5.748 -8.100 1.00 9.63 O ATOM 494 CB GLN A 31 -6.728 -2.634 -8.242 1.00 9.12 C ATOM 495 CG GLN A 31 -8.042 -2.673 -9.119 1.00 10.76 C ATOM 496 CD GLN A 31 -7.968 -1.531 -10.146 1.00 13.78 C ATOM 497 OE1 GLN A 31 -6.841 -1.073 -10.448 1.00 14.48 O ATOM 498 NE2 GLN A 31 -9.123 -1.180 -10.765 1.00 14.76 N ATOM 0 H GLN A 31 -4.906 -2.871 -6.500 1.00 7.06 H new ATOM 0 HA GLN A 31 -7.507 -3.801 -6.584 1.00 8.67 H new ATOM 0 HB2 GLN A 31 -6.690 -1.693 -7.694 1.00 9.12 H new ATOM 0 HB3 GLN A 31 -5.858 -2.657 -8.898 1.00 9.12 H new ATOM 0 HG2 GLN A 31 -8.133 -3.634 -9.625 1.00 10.76 H new ATOM 0 HG3 GLN A 31 -8.924 -2.560 -8.488 1.00 10.76 H new ATOM 0 HE21 GLN A 31 -10.007 -1.593 -10.467 1.00 14.76 H new ATOM 0 HE22 GLN A 31 -9.107 -0.503 -11.528 1.00 14.76 H new ATOM 507 N ASP A 32 -5.497 -5.621 -8.459 1.00 10.93 N ATOM 508 CA ASP A 32 -5.374 -6.964 -9.089 1.00 14.01 C ATOM 509 C ASP A 32 -5.619 -8.051 -8.062 1.00 14.04 C ATOM 510 O ASP A 32 -6.424 -8.928 -8.261 1.00 13.39 O ATOM 511 CB ASP A 32 -3.916 -6.989 -9.674 1.00 18.01 C ATOM 512 CG ASP A 32 -3.634 -8.147 -10.603 1.00 24.33 C ATOM 513 OD1 ASP A 32 -4.387 -8.246 -11.621 1.00 25.17 O ATOM 514 OD2 ASP A 32 -2.684 -8.878 -10.288 1.00 26.29 O ATOM 0 H ASP A 32 -4.603 -5.135 -8.386 1.00 10.93 H new ATOM 0 HA ASP A 32 -6.109 -7.146 -9.873 1.00 14.01 H new ATOM 0 HB2 ASP A 32 -3.737 -6.057 -10.211 1.00 18.01 H new ATOM 0 HB3 ASP A 32 -3.207 -7.022 -8.847 1.00 18.01 H new ATOM 519 N LYS A 33 -5.055 -7.975 -6.830 1.00 14.22 N ATOM 520 CA LYS A 33 -5.283 -9.000 -5.810 1.00 14.00 C ATOM 521 C LYS A 33 -6.722 -9.061 -5.168 1.00 12.37 C ATOM 522 O LYS A 33 -7.187 -10.190 -5.024 1.00 12.17 O ATOM 523 CB LYS A 33 -4.250 -8.890 -4.689 1.00 18.62 C ATOM 524 CG LYS A 33 -2.892 -9.436 -5.172 1.00 24.00 C ATOM 525 CD LYS A 33 -2.821 -10.987 -4.991 1.00 27.61 C ATOM 526 CE LYS A 33 -1.463 -11.507 -5.277 1.00 27.64 C ATOM 527 NZ LYS A 33 -1.379 -12.960 -5.175 1.00 30.06 N ATOM 0 H LYS A 33 -4.444 -7.215 -6.531 1.00 14.22 H new ATOM 0 HA LYS A 33 -5.181 -9.928 -6.372 1.00 14.00 H new ATOM 0 HB2 LYS A 33 -4.145 -7.850 -4.380 1.00 18.62 H new ATOM 0 HB3 LYS A 33 -4.587 -9.449 -3.816 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -2.745 -9.181 -6.221 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -2.085 -8.963 -4.613 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -3.104 -11.248 -3.971 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -3.542 -11.465 -5.655 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -1.166 -11.200 -6.280 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -0.753 -11.057 -4.583 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 -0.408 -13.267 -5.385 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -1.635 -13.256 -4.211 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -2.034 -13.394 -5.856 1.00 30.06 H new ATOM 541 N GLU A 34 -7.281 -7.916 -4.740 1.00 10.11 N ATOM 542 CA GLU A 34 -8.515 -7.905 -4.013 1.00 10.07 C ATOM 543 C GLU A 34 -9.655 -7.205 -4.725 1.00 9.32 C ATOM 544 O GLU A 34 -10.786 -7.305 -4.286 1.00 11.61 O ATOM 545 CB GLU A 34 -8.289 -7.157 -2.718 1.00 14.77 C ATOM 546 CG GLU A 34 -7.333 -7.870 -1.682 1.00 18.75 C ATOM 547 CD GLU A 34 -8.100 -8.842 -0.814 1.00 22.28 C ATOM 548 OE1 GLU A 34 -8.753 -8.455 0.127 1.00 21.95 O ATOM 549 OE2 GLU A 34 -8.029 -10.080 -1.086 1.00 25.19 O ATOM 0 H GLU A 34 -6.877 -6.993 -4.898 1.00 10.11 H new ATOM 0 HA GLU A 34 -8.800 -8.949 -3.880 1.00 10.07 H new ATOM 0 HB2 GLU A 34 -7.876 -6.176 -2.952 1.00 14.77 H new ATOM 0 HB3 GLU A 34 -9.255 -6.991 -2.241 1.00 14.77 H new ATOM 0 HG2 GLU A 34 -6.543 -8.399 -2.215 1.00 18.75 H new ATOM 0 HG3 GLU A 34 -6.848 -7.122 -1.055 1.00 18.75 H new ATOM 556 N GLY A 35 -9.438 -6.485 -5.890 1.00 7.22 N ATOM 557 CA GLY A 35 -10.551 -5.917 -6.653 1.00 6.29 C ATOM 558 C GLY A 35 -10.974 -4.569 -6.186 1.00 6.93 C ATOM 559 O GLY A 35 -11.940 -4.048 -6.741 1.00 7.41 O ATOM 0 H GLY A 35 -8.516 -6.305 -6.287 1.00 7.22 H new ATOM 0 HA2 GLY A 35 -10.265 -5.854 -7.703 1.00 6.29 H new ATOM 0 HA3 GLY A 35 -11.402 -6.595 -6.595 1.00 6.29 H new ATOM 563 N ILE A 36 -10.327 -3.998 -5.165 1.00 5.86 N ATOM 564 CA ILE A 36 -10.569 -2.701 -4.635 1.00 6.07 C ATOM 565 C ILE A 36 -10.066 -1.568 -5.539 1.00 6.36 C ATOM 566 O ILE A 36 -8.825 -1.537 -5.762 1.00 6.18 O ATOM 567 CB ILE A 36 -9.938 -2.538 -3.226 1.00 7.47 C ATOM 568 CG1 ILE A 36 -10.113 -3.830 -2.337 1.00 8.52 C ATOM 569 CG2 ILE A 36 -10.563 -1.300 -2.556 1.00 7.36 C ATOM 570 CD1 ILE A 36 -9.185 -3.764 -1.165 1.00 9.49 C ATOM 0 H ILE A 36 -9.576 -4.481 -4.672 1.00 5.86 H new ATOM 0 HA ILE A 36 -11.654 -2.619 -4.570 1.00 6.07 H new ATOM 0 HB ILE A 36 -8.862 -2.398 -3.332 1.00 7.47 H new ATOM 0 HG12 ILE A 36 -11.144 -3.910 -1.993 1.00 8.52 H new ATOM 0 HG13 ILE A 36 -9.905 -4.721 -2.929 1.00 8.52 H new ATOM 0 HG21 ILE A 36 -10.133 -1.167 -1.563 1.00 7.36 H new ATOM 0 HG22 ILE A 36 -10.359 -0.417 -3.161 1.00 7.36 H new ATOM 0 HG23 ILE A 36 -11.641 -1.439 -2.469 1.00 7.36 H new ATOM 0 HD11 ILE A 36 -9.308 -4.657 -0.553 1.00 9.49 H new ATOM 0 HD12 ILE A 36 -8.156 -3.705 -1.519 1.00 9.49 H new ATOM 0 HD13 ILE A 36 -9.414 -2.881 -0.568 1.00 9.49 H new ATOM 582 N PRO A 37 -10.815 -0.604 -5.910 1.00 8.65 N ATOM 583 CA PRO A 37 -10.282 0.419 -6.807 1.00 9.18 C ATOM 584 C PRO A 37 -9.101 1.213 -6.226 1.00 9.85 C ATOM 585 O PRO A 37 -9.132 1.271 -4.993 1.00 8.51 O ATOM 586 CB PRO A 37 -11.421 1.384 -7.045 1.00 11.42 C ATOM 587 CG PRO A 37 -12.683 0.557 -6.809 1.00 9.27 C ATOM 588 CD PRO A 37 -12.247 -0.424 -5.663 1.00 8.33 C ATOM 0 HA PRO A 37 -9.905 -0.071 -7.705 1.00 9.18 H new ATOM 0 HB2 PRO A 37 -11.370 2.233 -6.363 1.00 11.42 H new ATOM 0 HB3 PRO A 37 -11.394 1.786 -8.058 1.00 11.42 H new ATOM 0 HG2 PRO A 37 -13.525 1.181 -6.509 1.00 9.27 H new ATOM 0 HG3 PRO A 37 -12.988 0.020 -7.707 1.00 9.27 H new ATOM 0 HD2 PRO A 37 -12.436 -0.001 -4.676 1.00 8.33 H new ATOM 0 HD3 PRO A 37 -12.787 -1.369 -5.714 1.00 8.33 H new ATOM 596 N PRO A 38 -8.212 1.842 -6.930 1.00 8.71 N ATOM 597 CA PRO A 38 -7.021 2.523 -6.433 1.00 9.08 C ATOM 598 C PRO A 38 -7.237 3.878 -5.844 1.00 9.28 C ATOM 599 O PRO A 38 -6.324 4.499 -5.352 1.00 6.50 O ATOM 600 CB PRO A 38 -6.135 2.678 -7.651 1.00 10.31 C ATOM 601 CG PRO A 38 -7.087 2.677 -8.811 1.00 10.81 C ATOM 602 CD PRO A 38 -8.122 1.665 -8.362 1.00 12.00 C ATOM 0 HA PRO A 38 -6.611 1.931 -5.615 1.00 9.08 H new ATOM 0 HB2 PRO A 38 -5.561 3.604 -7.609 1.00 10.31 H new ATOM 0 HB3 PRO A 38 -5.417 1.861 -7.726 1.00 10.31 H new ATOM 0 HG2 PRO A 38 -7.524 3.661 -8.982 1.00 10.81 H new ATOM 0 HG3 PRO A 38 -6.600 2.379 -9.739 1.00 10.81 H new ATOM 0 HD2 PRO A 38 -9.084 1.842 -8.844 1.00 12.00 H new ATOM 0 HD3 PRO A 38 -7.819 0.649 -8.617 1.00 12.00 H new ATOM 610 N ASP A 39 -8.485 4.373 -5.939 1.00 11.20 N ATOM 611 CA ASP A 39 -8.861 5.661 -5.373 1.00 14.96 C ATOM 612 C ASP A 39 -9.601 5.477 -4.005 1.00 13.99 C ATOM 613 O ASP A 39 -9.965 6.458 -3.345 1.00 13.75 O ATOM 614 CB ASP A 39 -9.833 6.459 -6.280 1.00 24.16 C ATOM 615 CG ASP A 39 -9.033 7.078 -7.417 1.00 31.06 C ATOM 616 OD1 ASP A 39 -8.844 6.357 -8.406 1.00 34.22 O ATOM 617 OD2 ASP A 39 -8.644 8.279 -7.316 1.00 35.55 O ATOM 0 H ASP A 39 -9.249 3.887 -6.409 1.00 11.20 H new ATOM 0 HA ASP A 39 -7.923 6.205 -5.261 1.00 14.96 H new ATOM 0 HB2 ASP A 39 -10.608 5.802 -6.676 1.00 24.16 H new ATOM 0 HB3 ASP A 39 -10.337 7.236 -5.705 1.00 24.16 H new ATOM 622 N GLN A 40 -9.832 4.194 -3.568 1.00 11.60 N ATOM 623 CA GLN A 40 -10.565 3.775 -2.345 1.00 10.76 C ATOM 624 C GLN A 40 -9.766 3.232 -1.230 1.00 8.01 C ATOM 625 O GLN A 40 -10.253 2.725 -0.228 1.00 8.96 O ATOM 626 CB GLN A 40 -11.492 2.610 -2.802 1.00 11.14 C ATOM 627 CG GLN A 40 -12.627 2.219 -1.811 1.00 14.85 C ATOM 628 CD GLN A 40 -13.662 1.341 -2.538 1.00 16.11 C ATOM 629 OE1 GLN A 40 -13.935 0.296 -1.949 1.00 20.52 O ATOM 630 NE2 GLN A 40 -14.222 1.811 -3.676 1.00 18.16 N ATOM 0 H GLN A 40 -9.489 3.391 -4.095 1.00 11.60 H new ATOM 0 HA GLN A 40 -11.040 4.676 -1.956 1.00 10.76 H new ATOM 0 HB2 GLN A 40 -11.946 2.884 -3.755 1.00 11.14 H new ATOM 0 HB3 GLN A 40 -10.875 1.730 -2.984 1.00 11.14 H new ATOM 0 HG2 GLN A 40 -12.211 1.681 -0.959 1.00 14.85 H new ATOM 0 HG3 GLN A 40 -13.106 3.116 -1.418 1.00 14.85 H new ATOM 0 HE21 GLN A 40 -13.908 2.698 -4.070 1.00 18.16 H new ATOM 0 HE22 GLN A 40 -14.958 1.279 -4.140 1.00 18.16 H new ATOM 639 N GLN A 41 -8.436 3.395 -1.337 1.00 6.52 N ATOM 640 CA GLN A 41 -7.427 2.619 -0.574 1.00 3.87 C ATOM 641 C GLN A 41 -6.410 3.572 0.004 1.00 4.79 C ATOM 642 O GLN A 41 -5.856 4.350 -0.743 1.00 6.34 O ATOM 643 CB GLN A 41 -6.601 1.623 -1.547 1.00 4.20 C ATOM 644 CG GLN A 41 -7.383 0.415 -2.053 1.00 3.20 C ATOM 645 CD GLN A 41 -6.348 -0.324 -2.884 1.00 4.89 C ATOM 646 OE1 GLN A 41 -5.285 -0.681 -2.379 1.00 5.21 O ATOM 647 NE2 GLN A 41 -6.642 -0.685 -4.138 1.00 7.13 N ATOM 0 H GLN A 41 -8.018 4.081 -1.966 1.00 6.52 H new ATOM 0 HA GLN A 41 -7.956 2.054 0.193 1.00 3.87 H new ATOM 0 HB2 GLN A 41 -6.246 2.192 -2.406 1.00 4.20 H new ATOM 0 HB3 GLN A 41 -5.719 1.268 -1.013 1.00 4.20 H new ATOM 0 HG2 GLN A 41 -7.758 -0.198 -1.233 1.00 3.20 H new ATOM 0 HG3 GLN A 41 -8.246 0.711 -2.650 1.00 3.20 H new ATOM 0 HE21 GLN A 41 -7.523 -0.391 -4.560 1.00 7.13 H new ATOM 0 HE22 GLN A 41 -5.986 -1.254 -4.672 1.00 7.13 H new ATOM 656 N ARG A 42 -6.196 3.507 1.331 1.00 5.73 N ATOM 657 CA ARG A 42 -5.185 4.357 2.053 1.00 6.97 C ATOM 658 C ARG A 42 -4.141 3.396 2.626 1.00 7.15 C ATOM 659 O ARG A 42 -4.408 2.274 2.993 1.00 7.33 O ATOM 660 CB ARG A 42 -5.799 5.163 3.229 1.00 13.23 C ATOM 661 CG ARG A 42 -6.532 6.453 2.845 1.00 21.27 C ATOM 662 CD ARG A 42 -6.730 7.450 3.965 1.00 26.14 C ATOM 663 NE ARG A 42 -7.315 8.714 3.348 1.00 32.26 N ATOM 664 CZ ARG A 42 -7.848 9.669 4.076 1.00 34.32 C ATOM 665 NH1 ARG A 42 -7.617 9.707 5.391 1.00 35.30 N ATOM 666 NH2 ARG A 42 -8.596 10.665 3.566 1.00 36.39 N ATOM 0 H ARG A 42 -6.707 2.873 1.945 1.00 5.73 H new ATOM 0 HA ARG A 42 -4.771 5.081 1.351 1.00 6.97 H new ATOM 0 HB2 ARG A 42 -6.496 4.517 3.762 1.00 13.23 H new ATOM 0 HB3 ARG A 42 -5.001 5.415 3.927 1.00 13.23 H new ATOM 0 HG2 ARG A 42 -5.977 6.940 2.043 1.00 21.27 H new ATOM 0 HG3 ARG A 42 -7.509 6.188 2.441 1.00 21.27 H new ATOM 0 HD2 ARG A 42 -7.400 7.047 4.724 1.00 26.14 H new ATOM 0 HD3 ARG A 42 -5.783 7.666 4.459 1.00 26.14 H new ATOM 0 HE ARG A 42 -7.292 8.823 2.334 1.00 32.26 H new ATOM 0 HH11 ARG A 42 -7.029 8.996 5.826 1.00 35.30 H new ATOM 0 HH12 ARG A 42 -8.029 10.447 5.960 1.00 35.30 H new ATOM 0 HH21 ARG A 42 -8.775 10.706 2.563 1.00 36.39 H new ATOM 0 HH22 ARG A 42 -8.984 11.379 4.183 1.00 36.39 H new ATOM 680 N LEU A 43 -2.827 3.765 2.529 1.00 4.65 N ATOM 681 CA LEU A 43 -1.700 2.897 2.990 1.00 3.51 C ATOM 682 C LEU A 43 -1.003 3.560 4.156 1.00 5.56 C ATOM 683 O LEU A 43 -0.543 4.680 4.103 1.00 4.19 O ATOM 684 CB LEU A 43 -0.756 2.486 1.845 1.00 3.74 C ATOM 685 CG LEU A 43 -1.264 1.307 1.038 1.00 6.32 C ATOM 686 CD1 LEU A 43 -0.681 1.327 -0.305 1.00 9.55 C ATOM 687 CD2 LEU A 43 -1.177 0.046 1.875 1.00 6.41 C ATOM 0 H LEU A 43 -2.524 4.656 2.136 1.00 4.65 H new ATOM 0 HA LEU A 43 -2.104 1.949 3.344 1.00 3.51 H new ATOM 0 HB2 LEU A 43 -0.612 3.337 1.179 1.00 3.74 H new ATOM 0 HB3 LEU A 43 0.221 2.238 2.261 1.00 3.74 H new ATOM 0 HG LEU A 43 -2.329 1.362 0.813 1.00 6.32 H new ATOM 0 HD11 LEU A 43 -1.053 0.476 -0.876 1.00 9.55 H new ATOM 0 HD12 LEU A 43 -0.961 2.252 -0.809 1.00 9.55 H new ATOM 0 HD13 LEU A 43 0.405 1.268 -0.231 1.00 9.55 H new ATOM 0 HD21 LEU A 43 -1.542 -0.802 1.295 1.00 6.41 H new ATOM 0 HD22 LEU A 43 -0.140 -0.130 2.161 1.00 6.41 H new ATOM 0 HD23 LEU A 43 -1.786 0.162 2.771 1.00 6.41 H new ATOM 699 N ILE A 44 -0.840 2.777 5.206 1.00 4.58 N ATOM 700 CA ILE A 44 -0.052 3.153 6.368 1.00 5.55 C ATOM 701 C ILE A 44 1.169 2.335 6.593 1.00 5.46 C ATOM 702 O ILE A 44 1.149 1.129 6.550 1.00 6.04 O ATOM 703 CB ILE A 44 -0.982 3.178 7.552 1.00 6.80 C ATOM 704 CG1 ILE A 44 -2.083 4.280 7.370 1.00 10.31 C ATOM 705 CG2 ILE A 44 -0.295 3.313 8.937 1.00 7.39 C ATOM 706 CD1 ILE A 44 -3.066 4.190 8.501 1.00 13.90 C ATOM 0 H ILE A 44 -1.256 1.849 5.278 1.00 4.58 H new ATOM 0 HA ILE A 44 0.371 4.143 6.195 1.00 5.55 H new ATOM 0 HB ILE A 44 -1.440 2.189 7.565 1.00 6.80 H new ATOM 0 HG12 ILE A 44 -1.624 5.269 7.349 1.00 10.31 H new ATOM 0 HG13 ILE A 44 -2.594 4.146 6.417 1.00 10.31 H new ATOM 0 HG21 ILE A 44 -1.053 3.321 9.720 1.00 7.39 H new ATOM 0 HG22 ILE A 44 0.379 2.470 9.093 1.00 7.39 H new ATOM 0 HG23 ILE A 44 0.273 4.243 8.972 1.00 7.39 H new ATOM 0 HD11 ILE A 44 -3.833 4.955 8.378 1.00 13.90 H new ATOM 0 HD12 ILE A 44 -3.532 3.205 8.500 1.00 13.90 H new ATOM 0 HD13 ILE A 44 -2.547 4.345 9.447 1.00 13.90 H new ATOM 718 N PHE A 45 2.303 3.052 6.807 1.00 6.75 N ATOM 719 CA PHE A 45 3.668 2.513 7.114 1.00 4.70 C ATOM 720 C PHE A 45 4.095 3.097 8.460 1.00 6.34 C ATOM 721 O PHE A 45 4.208 4.344 8.537 1.00 5.45 O ATOM 722 CB PHE A 45 4.665 2.828 6.024 1.00 5.51 C ATOM 723 CG PHE A 45 6.148 2.336 6.151 1.00 5.98 C ATOM 724 CD1 PHE A 45 6.624 1.021 6.370 1.00 6.86 C ATOM 725 CD2 PHE A 45 7.112 3.277 5.851 1.00 5.87 C ATOM 726 CE1 PHE A 45 7.947 0.663 6.266 1.00 6.68 C ATOM 727 CE2 PHE A 45 8.471 2.959 5.850 1.00 6.64 C ATOM 728 CZ PHE A 45 8.937 1.633 6.067 1.00 6.84 C ATOM 0 H PHE A 45 2.297 4.071 6.770 1.00 6.75 H new ATOM 0 HA PHE A 45 3.635 1.425 7.166 1.00 4.70 H new ATOM 0 HB2 PHE A 45 4.267 2.422 5.094 1.00 5.51 H new ATOM 0 HB3 PHE A 45 4.692 3.912 5.913 1.00 5.51 H new ATOM 0 HD1 PHE A 45 5.908 0.257 6.633 1.00 6.86 H new ATOM 0 HD2 PHE A 45 6.807 4.285 5.611 1.00 5.87 H new ATOM 0 HE1 PHE A 45 8.226 -0.378 6.339 1.00 6.68 H new ATOM 0 HE2 PHE A 45 9.192 3.745 5.679 1.00 6.64 H new ATOM 0 HZ PHE A 45 9.989 1.389 6.078 1.00 6.84 H new ATOM 738 N ALA A 46 4.300 2.247 9.519 1.00 6.53 N ATOM 739 CA ALA A 46 4.556 2.679 10.900 1.00 7.15 C ATOM 740 C ALA A 46 3.833 3.876 11.385 1.00 9.00 C ATOM 741 O ALA A 46 4.423 4.866 11.908 1.00 11.15 O ATOM 742 CB ALA A 46 6.034 2.810 11.187 1.00 8.99 C ATOM 0 H ALA A 46 4.288 1.232 9.415 1.00 6.53 H new ATOM 0 HA ALA A 46 4.126 1.859 11.476 1.00 7.15 H new ATOM 0 HB1 ALA A 46 6.177 3.131 12.219 1.00 8.99 H new ATOM 0 HB2 ALA A 46 6.521 1.846 11.036 1.00 8.99 H new ATOM 0 HB3 ALA A 46 6.472 3.547 10.513 1.00 8.99 H new ATOM 748 N GLY A 47 2.490 3.806 11.317 1.00 9.35 N ATOM 749 CA GLY A 47 1.545 4.834 11.796 1.00 11.68 C ATOM 750 C GLY A 47 1.307 6.057 11.068 1.00 11.14 C ATOM 751 O GLY A 47 0.681 7.010 11.512 1.00 13.93 O ATOM 0 H GLY A 47 2.014 3.000 10.911 1.00 9.35 H new ATOM 0 HA2 GLY A 47 0.578 4.343 11.909 1.00 11.68 H new ATOM 0 HA3 GLY A 47 1.875 5.122 12.794 1.00 11.68 H new ATOM 755 N LYS A 48 1.870 6.091 9.852 1.00 10.47 N ATOM 756 CA LYS A 48 1.647 7.290 8.969 1.00 8.82 C ATOM 757 C LYS A 48 1.106 6.940 7.602 1.00 7.68 C ATOM 758 O LYS A 48 1.441 5.927 6.991 1.00 6.47 O ATOM 759 CB LYS A 48 2.870 8.337 8.884 1.00 9.74 C ATOM 760 CG LYS A 48 4.003 7.805 7.974 1.00 14.14 C ATOM 761 CD LYS A 48 4.910 9.013 7.569 1.00 16.32 C ATOM 762 CE LYS A 48 6.088 8.634 6.631 1.00 20.04 C ATOM 763 NZ LYS A 48 7.189 8.091 7.471 1.00 23.92 N ATOM 0 H LYS A 48 2.455 5.356 9.455 1.00 10.47 H new ATOM 0 HA LYS A 48 0.863 7.831 9.499 1.00 8.82 H new ATOM 0 HB2 LYS A 48 2.509 9.291 8.499 1.00 9.74 H new ATOM 0 HB3 LYS A 48 3.261 8.524 9.884 1.00 9.74 H new ATOM 0 HG2 LYS A 48 4.588 7.049 8.497 1.00 14.14 H new ATOM 0 HG3 LYS A 48 3.586 7.328 7.087 1.00 14.14 H new ATOM 0 HD2 LYS A 48 4.295 9.766 7.076 1.00 16.32 H new ATOM 0 HD3 LYS A 48 5.312 9.471 8.473 1.00 16.32 H new ATOM 0 HE2 LYS A 48 5.768 7.894 5.898 1.00 20.04 H new ATOM 0 HE3 LYS A 48 6.428 9.507 6.075 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 7.992 7.829 6.864 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 7.493 8.814 8.155 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 6.853 7.250 7.983 1.00 23.92 H new ATOM 777 N GLN A 49 0.307 7.888 7.056 1.00 8.89 N ATOM 778 CA GLN A 49 -0.161 7.743 5.672 1.00 7.18 C ATOM 779 C GLN A 49 0.986 8.020 4.624 1.00 8.23 C ATOM 780 O GLN A 49 2.044 8.503 4.997 1.00 9.70 O ATOM 781 CB GLN A 49 -1.400 8.674 5.248 1.00 11.67 C ATOM 782 CG GLN A 49 -2.609 8.446 6.158 1.00 15.82 C ATOM 783 CD GLN A 49 -3.665 9.543 5.869 1.00 20.21 C ATOM 784 OE1 GLN A 49 -4.220 9.480 4.781 1.00 23.23 O ATOM 785 NE2 GLN A 49 -3.989 10.488 6.741 1.00 20.67 N ATOM 0 H GLN A 49 -0.013 8.728 7.537 1.00 8.89 H new ATOM 0 HA GLN A 49 -0.495 6.705 5.654 1.00 7.18 H new ATOM 0 HB2 GLN A 49 -1.102 9.721 5.293 1.00 11.67 H new ATOM 0 HB3 GLN A 49 -1.676 8.465 4.215 1.00 11.67 H new ATOM 0 HG2 GLN A 49 -3.033 7.458 5.981 1.00 15.82 H new ATOM 0 HG3 GLN A 49 -2.306 8.480 7.204 1.00 15.82 H new ATOM 0 HE21 GLN A 49 -3.519 10.530 7.645 1.00 20.67 H new ATOM 0 HE22 GLN A 49 -4.708 11.173 6.507 1.00 20.67 H new ATOM 794 N LEU A 50 0.825 7.594 3.405 1.00 6.51 N ATOM 795 CA LEU A 50 1.815 7.695 2.354 1.00 7.41 C ATOM 796 C LEU A 50 1.305 8.375 1.082 1.00 8.27 C ATOM 797 O LEU A 50 0.086 8.278 0.829 1.00 8.34 O ATOM 798 CB LEU A 50 2.193 6.280 1.849 1.00 7.13 C ATOM 799 CG LEU A 50 2.832 5.450 2.962 1.00 7.53 C ATOM 800 CD1 LEU A 50 3.076 4.017 2.525 1.00 8.14 C ATOM 801 CD2 LEU A 50 4.051 6.083 3.604 1.00 9.11 C ATOM 0 H LEU A 50 -0.037 7.145 3.095 1.00 6.51 H new ATOM 0 HA LEU A 50 2.628 8.261 2.808 1.00 7.41 H new ATOM 0 HB2 LEU A 50 1.302 5.773 1.479 1.00 7.13 H new ATOM 0 HB3 LEU A 50 2.884 6.363 1.010 1.00 7.13 H new ATOM 0 HG LEU A 50 2.093 5.428 3.763 1.00 7.53 H new ATOM 0 HD11 LEU A 50 3.531 3.459 3.344 1.00 8.14 H new ATOM 0 HD12 LEU A 50 2.128 3.553 2.253 1.00 8.14 H new ATOM 0 HD13 LEU A 50 3.744 4.008 1.664 1.00 8.14 H new ATOM 0 HD21 LEU A 50 4.436 5.424 4.382 1.00 9.11 H new ATOM 0 HD22 LEU A 50 4.820 6.241 2.848 1.00 9.11 H new ATOM 0 HD23 LEU A 50 3.774 7.041 4.045 1.00 9.11 H new ATOM 813 N GLU A 51 2.142 9.110 0.246 1.00 9.43 N ATOM 814 CA GLU A 51 1.818 9.760 -1.002 1.00 11.90 C ATOM 815 C GLU A 51 2.004 8.860 -2.276 1.00 11.49 C ATOM 816 O GLU A 51 2.860 7.984 -2.430 1.00 9.88 O ATOM 817 CB GLU A 51 2.579 11.097 -1.167 1.00 16.56 C ATOM 818 CG GLU A 51 2.206 12.056 -0.045 1.00 26.06 C ATOM 819 CD GLU A 51 2.835 13.392 -0.335 1.00 29.86 C ATOM 820 OE1 GLU A 51 4.094 13.542 -0.321 1.00 32.13 O ATOM 821 OE2 GLU A 51 2.060 14.349 -0.610 1.00 33.44 O ATOM 0 H GLU A 51 3.124 9.245 0.488 1.00 9.43 H new ATOM 0 HA GLU A 51 0.749 9.964 -0.934 1.00 11.90 H new ATOM 0 HB2 GLU A 51 3.654 10.916 -1.158 1.00 16.56 H new ATOM 0 HB3 GLU A 51 2.339 11.544 -2.132 1.00 16.56 H new ATOM 0 HG2 GLU A 51 1.123 12.154 0.026 1.00 26.06 H new ATOM 0 HG3 GLU A 51 2.555 11.672 0.914 1.00 26.06 H new ATOM 828 N ASP A 52 1.067 8.985 -3.216 1.00 12.71 N ATOM 829 CA ASP A 52 0.908 8.143 -4.381 1.00 16.56 C ATOM 830 C ASP A 52 1.999 8.207 -5.425 1.00 15.83 C ATOM 831 O ASP A 52 2.472 7.258 -5.991 1.00 17.21 O ATOM 832 CB ASP A 52 -0.483 8.485 -5.016 1.00 21.05 C ATOM 833 CG ASP A 52 -1.649 8.430 -4.089 1.00 25.12 C ATOM 834 OD1 ASP A 52 -1.760 7.461 -3.307 1.00 25.82 O ATOM 835 OD2 ASP A 52 -2.510 9.402 -4.058 1.00 28.37 O ATOM 0 H ASP A 52 0.363 9.722 -3.174 1.00 12.71 H new ATOM 0 HA ASP A 52 0.976 7.115 -4.027 1.00 16.56 H new ATOM 0 HB2 ASP A 52 -0.430 9.486 -5.444 1.00 21.05 H new ATOM 0 HB3 ASP A 52 -0.665 7.795 -5.840 1.00 21.05 H new ATOM 840 N GLY A 53 2.458 9.419 -5.660 1.00 15.00 N ATOM 841 CA GLY A 53 3.502 9.755 -6.604 1.00 11.77 C ATOM 842 C GLY A 53 4.921 9.523 -6.129 1.00 11.10 C ATOM 843 O GLY A 53 5.846 9.725 -6.915 1.00 11.25 O ATOM 0 H GLY A 53 2.094 10.237 -5.172 1.00 15.00 H new ATOM 0 HA2 GLY A 53 3.344 9.175 -7.513 1.00 11.77 H new ATOM 0 HA3 GLY A 53 3.397 10.806 -6.874 1.00 11.77 H new ATOM 847 N ARG A 54 5.157 9.147 -4.818 1.00 8.53 N ATOM 848 CA ARG A 54 6.402 8.966 -4.151 1.00 9.05 C ATOM 849 C ARG A 54 6.784 7.473 -4.351 1.00 8.96 C ATOM 850 O ARG A 54 5.947 6.612 -4.658 1.00 11.60 O ATOM 851 CB ARG A 54 6.364 9.296 -2.662 1.00 7.97 C ATOM 852 CG ARG A 54 6.209 10.773 -2.397 1.00 9.62 C ATOM 853 CD ARG A 54 6.623 11.018 -0.966 1.00 12.20 C ATOM 854 NE ARG A 54 6.541 12.516 -0.767 1.00 18.23 N ATOM 855 CZ ARG A 54 7.594 13.414 -0.788 1.00 22.08 C ATOM 856 NH1 ARG A 54 8.751 13.051 -1.326 1.00 25.50 N ATOM 857 NH2 ARG A 54 7.446 14.661 -0.383 1.00 23.38 N ATOM 0 H ARG A 54 4.376 8.959 -4.190 1.00 8.53 H new ATOM 0 HA ARG A 54 7.132 9.656 -4.574 1.00 9.05 H new ATOM 0 HB2 ARG A 54 5.538 8.759 -2.196 1.00 7.97 H new ATOM 0 HB3 ARG A 54 7.281 8.941 -2.192 1.00 7.97 H new ATOM 0 HG2 ARG A 54 6.828 11.353 -3.081 1.00 9.62 H new ATOM 0 HG3 ARG A 54 5.177 11.086 -2.558 1.00 9.62 H new ATOM 0 HD2 ARG A 54 5.965 10.494 -0.273 1.00 12.20 H new ATOM 0 HD3 ARG A 54 7.634 10.653 -0.783 1.00 12.20 H new ATOM 0 HE ARG A 54 5.613 12.904 -0.600 1.00 18.23 H new ATOM 0 HH11 ARG A 54 8.859 12.116 -1.720 1.00 25.50 H new ATOM 0 HH12 ARG A 54 9.532 13.706 -1.346 1.00 25.50 H new ATOM 0 HH21 ARG A 54 6.539 14.983 -0.044 1.00 23.38 H new ATOM 0 HH22 ARG A 54 8.238 15.303 -0.409 1.00 23.38 H new ATOM 871 N THR A 55 8.087 7.095 -4.194 1.00 9.05 N ATOM 872 CA THR A 55 8.602 5.781 -4.506 1.00 9.03 C ATOM 873 C THR A 55 8.916 5.008 -3.255 1.00 8.15 C ATOM 874 O THR A 55 9.027 5.604 -2.161 1.00 5.91 O ATOM 875 CB THR A 55 9.840 5.634 -5.489 1.00 11.15 C ATOM 876 OG1 THR A 55 10.976 6.296 -4.911 1.00 11.95 O ATOM 877 CG2 THR A 55 9.610 6.368 -6.838 1.00 11.71 C ATOM 0 H THR A 55 8.802 7.729 -3.838 1.00 9.05 H new ATOM 0 HA THR A 55 7.763 5.380 -5.075 1.00 9.03 H new ATOM 0 HB THR A 55 9.983 4.565 -5.648 1.00 11.15 H new ATOM 0 HG1 THR A 55 11.746 6.209 -5.511 1.00 11.95 H new ATOM 0 HG21 THR A 55 10.484 6.239 -7.476 1.00 11.71 H new ATOM 0 HG22 THR A 55 8.733 5.951 -7.334 1.00 11.71 H new ATOM 0 HG23 THR A 55 9.451 7.430 -6.652 1.00 11.71 H new ATOM 885 N LEU A 56 9.071 3.685 -3.348 1.00 6.91 N ATOM 886 CA LEU A 56 9.405 2.895 -2.106 1.00 8.29 C ATOM 887 C LEU A 56 10.735 3.334 -1.364 1.00 8.05 C ATOM 888 O LEU A 56 10.735 3.518 -0.156 1.00 10.17 O ATOM 889 CB LEU A 56 9.410 1.427 -2.420 1.00 6.60 C ATOM 890 CG LEU A 56 8.005 1.002 -2.847 1.00 7.73 C ATOM 891 CD1 LEU A 56 8.078 -0.332 -3.604 1.00 9.85 C ATOM 892 CD2 LEU A 56 7.062 0.764 -1.662 1.00 8.64 C ATOM 0 H LEU A 56 8.982 3.141 -4.206 1.00 6.91 H new ATOM 0 HA LEU A 56 8.615 3.121 -1.389 1.00 8.29 H new ATOM 0 HB2 LEU A 56 10.125 1.215 -3.215 1.00 6.60 H new ATOM 0 HB3 LEU A 56 9.726 0.857 -1.547 1.00 6.60 H new ATOM 0 HG LEU A 56 7.621 1.818 -3.459 1.00 7.73 H new ATOM 0 HD11 LEU A 56 7.075 -0.633 -3.908 1.00 9.85 H new ATOM 0 HD12 LEU A 56 8.705 -0.215 -4.488 1.00 9.85 H new ATOM 0 HD13 LEU A 56 8.505 -1.096 -2.955 1.00 9.85 H new ATOM 0 HD21 LEU A 56 6.081 0.465 -2.032 1.00 8.64 H new ATOM 0 HD22 LEU A 56 7.467 -0.025 -1.028 1.00 8.64 H new ATOM 0 HD23 LEU A 56 6.967 1.682 -1.083 1.00 8.64 H new ATOM 904 N SER A 57 11.808 3.639 -2.168 1.00 8.92 N ATOM 905 CA SER A 57 12.991 4.369 -1.733 1.00 9.00 C ATOM 906 C SER A 57 12.721 5.692 -1.046 1.00 9.44 C ATOM 907 O SER A 57 13.274 5.857 0.030 1.00 10.91 O ATOM 908 CB SER A 57 13.979 4.673 -2.907 1.00 10.32 C ATOM 909 OG SER A 57 14.291 3.435 -3.472 1.00 13.59 O ATOM 0 H SER A 57 11.848 3.367 -3.150 1.00 8.92 H new ATOM 0 HA SER A 57 13.427 3.681 -1.009 1.00 9.00 H new ATOM 0 HB2 SER A 57 13.521 5.334 -3.643 1.00 10.32 H new ATOM 0 HB3 SER A 57 14.876 5.174 -2.543 1.00 10.32 H new ATOM 0 HG SER A 57 13.545 3.133 -4.030 1.00 13.59 H new ATOM 915 N ASP A 58 11.891 6.611 -1.649 1.00 9.11 N ATOM 916 CA ASP A 58 11.570 7.926 -1.223 1.00 7.91 C ATOM 917 C ASP A 58 10.884 7.948 0.185 1.00 9.12 C ATOM 918 O ASP A 58 11.018 8.963 0.856 1.00 8.61 O ATOM 919 CB ASP A 58 10.707 8.634 -2.402 1.00 8.41 C ATOM 920 CG ASP A 58 10.836 10.144 -2.346 1.00 11.50 C ATOM 921 OD1 ASP A 58 12.006 10.565 -2.276 1.00 10.05 O ATOM 922 OD2 ASP A 58 9.782 10.808 -2.431 1.00 11.70 O ATOM 0 H ASP A 58 11.412 6.380 -2.520 1.00 9.11 H new ATOM 0 HA ASP A 58 12.478 8.508 -1.067 1.00 7.91 H new ATOM 0 HB2 ASP A 58 11.048 8.273 -3.372 1.00 8.41 H new ATOM 0 HB3 ASP A 58 9.658 8.352 -2.308 1.00 8.41 H new ATOM 927 N TYR A 59 10.195 6.859 0.590 1.00 7.97 N ATOM 928 CA TYR A 59 9.680 6.682 1.949 1.00 8.45 C ATOM 929 C TYR A 59 10.478 5.657 2.748 1.00 10.98 C ATOM 930 O TYR A 59 10.069 5.435 3.905 1.00 12.95 O ATOM 931 CB TYR A 59 8.292 6.058 1.942 1.00 7.94 C ATOM 932 CG TYR A 59 7.336 7.178 1.854 1.00 6.91 C ATOM 933 CD1 TYR A 59 7.348 8.177 2.831 1.00 4.59 C ATOM 934 CD2 TYR A 59 6.340 7.090 0.923 1.00 6.98 C ATOM 935 CE1 TYR A 59 6.327 9.178 2.864 1.00 5.39 C ATOM 936 CE2 TYR A 59 5.313 8.047 0.929 1.00 6.52 C ATOM 937 CZ TYR A 59 5.310 9.069 1.860 1.00 6.76 C ATOM 938 OH TYR A 59 4.329 10.118 1.853 1.00 7.63 O ATOM 0 H TYR A 59 9.983 6.076 -0.029 1.00 7.97 H new ATOM 0 HA TYR A 59 9.719 7.684 2.375 1.00 8.45 H new ATOM 0 HB2 TYR A 59 8.175 5.379 1.097 1.00 7.94 H new ATOM 0 HB3 TYR A 59 8.124 5.473 2.846 1.00 7.94 H new ATOM 0 HD1 TYR A 59 8.136 8.193 3.569 1.00 4.59 H new ATOM 0 HD2 TYR A 59 6.343 6.295 0.192 1.00 6.98 H new ATOM 0 HE1 TYR A 59 6.323 9.968 3.601 1.00 5.39 H new ATOM 0 HE2 TYR A 59 4.518 7.984 0.200 1.00 6.52 H new ATOM 0 HH TYR A 59 4.744 10.952 1.548 1.00 7.63 H new ATOM 948 N ASN A 60 11.641 5.104 2.251 1.00 12.38 N ATOM 949 CA ASN A 60 12.513 4.146 2.920 1.00 13.94 C ATOM 950 C ASN A 60 11.900 2.787 3.163 1.00 14.16 C ATOM 951 O ASN A 60 12.140 2.140 4.190 1.00 14.26 O ATOM 952 CB ASN A 60 13.213 4.734 4.127 1.00 19.23 C ATOM 953 CG ASN A 60 14.101 5.910 3.710 1.00 22.65 C ATOM 954 OD1 ASN A 60 15.263 5.723 3.440 1.00 25.45 O ATOM 955 ND2 ASN A 60 13.644 7.191 3.771 1.00 24.09 N ATOM 0 H ASN A 60 11.986 5.347 1.323 1.00 12.38 H new ATOM 0 HA ASN A 60 13.299 3.934 2.195 1.00 13.94 H new ATOM 0 HB2 ASN A 60 12.475 5.068 4.856 1.00 19.23 H new ATOM 0 HB3 ASN A 60 13.817 3.968 4.613 1.00 19.23 H new ATOM 0 HD21 ASN A 60 14.279 7.968 3.590 1.00 24.09 H new ATOM 0 HD22 ASN A 60 12.666 7.373 3.997 1.00 24.09 H new ATOM 962 N ILE A 61 11.159 2.169 2.235 1.00 11.08 N ATOM 963 CA ILE A 61 10.440 0.947 2.320 1.00 11.78 C ATOM 964 C ILE A 61 11.352 -0.134 1.774 1.00 13.74 C ATOM 965 O ILE A 61 11.818 -0.127 0.622 1.00 14.60 O ATOM 966 CB ILE A 61 9.060 1.022 1.683 1.00 11.80 C ATOM 967 CG1 ILE A 61 8.156 2.099 2.382 1.00 11.56 C ATOM 968 CG2 ILE A 61 8.413 -0.371 1.803 1.00 13.29 C ATOM 969 CD1 ILE A 61 6.825 2.324 1.693 1.00 11.42 C ATOM 0 H ILE A 61 11.055 2.584 1.309 1.00 11.08 H new ATOM 0 HA ILE A 61 10.192 0.705 3.353 1.00 11.78 H new ATOM 0 HB ILE A 61 9.159 1.319 0.639 1.00 11.80 H new ATOM 0 HG12 ILE A 61 7.974 1.793 3.412 1.00 11.56 H new ATOM 0 HG13 ILE A 61 8.698 3.044 2.421 1.00 11.56 H new ATOM 0 HG21 ILE A 61 7.420 -0.351 1.354 1.00 13.29 H new ATOM 0 HG22 ILE A 61 9.030 -1.105 1.285 1.00 13.29 H new ATOM 0 HG23 ILE A 61 8.331 -0.644 2.855 1.00 13.29 H new ATOM 0 HD11 ILE A 61 6.258 3.081 2.235 1.00 11.42 H new ATOM 0 HD12 ILE A 61 6.997 2.662 0.671 1.00 11.42 H new ATOM 0 HD13 ILE A 61 6.261 1.391 1.677 1.00 11.42 H new ATOM 981 N GLN A 62 11.601 -1.214 2.501 1.00 13.97 N ATOM 982 CA GLN A 62 12.642 -2.205 2.238 1.00 15.52 C ATOM 983 C GLN A 62 11.960 -3.510 2.214 1.00 13.94 C ATOM 984 O GLN A 62 10.806 -3.665 2.523 1.00 12.15 O ATOM 985 CB GLN A 62 13.851 -2.061 3.264 1.00 19.53 C ATOM 986 CG GLN A 62 14.636 -0.766 3.116 1.00 26.38 C ATOM 987 CD GLN A 62 15.935 -0.640 3.945 1.00 30.61 C ATOM 988 OE1 GLN A 62 16.079 0.181 4.842 1.00 33.23 O ATOM 989 NE2 GLN A 62 16.929 -1.545 3.646 1.00 32.71 N ATOM 0 H GLN A 62 11.056 -1.437 3.334 1.00 13.97 H new ATOM 0 HA GLN A 62 13.137 -2.065 1.277 1.00 15.52 H new ATOM 0 HB2 GLN A 62 13.461 -2.124 4.280 1.00 19.53 H new ATOM 0 HB3 GLN A 62 14.530 -2.903 3.130 1.00 19.53 H new ATOM 0 HG2 GLN A 62 14.891 -0.642 2.064 1.00 26.38 H new ATOM 0 HG3 GLN A 62 13.980 0.062 3.385 1.00 26.38 H new ATOM 0 HE21 GLN A 62 16.793 -2.222 2.896 1.00 32.71 H new ATOM 0 HE22 GLN A 62 17.801 -1.538 4.175 1.00 32.71 H new ATOM 998 N LYS A 63 12.752 -4.548 1.861 1.00 11.73 N ATOM 999 CA LYS A 63 12.426 -5.927 1.652 1.00 11.97 C ATOM 1000 C LYS A 63 11.679 -6.471 2.910 1.00 10.41 C ATOM 1001 O LYS A 63 12.070 -6.212 3.992 1.00 9.59 O ATOM 1002 CB LYS A 63 13.691 -6.763 1.194 1.00 13.73 C ATOM 1003 CG LYS A 63 14.621 -7.244 2.272 1.00 16.98 C ATOM 1004 CD LYS A 63 15.819 -8.086 1.799 1.00 20.19 C ATOM 1005 CE LYS A 63 16.902 -8.220 2.862 1.00 23.42 C ATOM 1006 NZ LYS A 63 16.316 -8.944 3.999 1.00 25.97 N ATOM 0 H LYS A 63 13.748 -4.391 1.704 1.00 11.73 H new ATOM 0 HA LYS A 63 11.735 -6.036 0.816 1.00 11.97 H new ATOM 0 HB2 LYS A 63 13.339 -7.632 0.638 1.00 13.73 H new ATOM 0 HB3 LYS A 63 14.267 -6.152 0.499 1.00 13.73 H new ATOM 0 HG2 LYS A 63 15.002 -6.376 2.811 1.00 16.98 H new ATOM 0 HG3 LYS A 63 14.045 -7.834 2.985 1.00 16.98 H new ATOM 0 HD2 LYS A 63 15.470 -9.079 1.515 1.00 20.19 H new ATOM 0 HD3 LYS A 63 16.247 -7.631 0.906 1.00 20.19 H new ATOM 0 HE2 LYS A 63 17.763 -8.759 2.467 1.00 23.42 H new ATOM 0 HE3 LYS A 63 17.257 -7.238 3.174 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 17.067 -9.202 4.670 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 15.620 -8.336 4.476 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 15.846 -9.806 3.657 1.00 25.97 H new ATOM 1020 N GLU A 64 10.616 -7.108 2.635 1.00 10.04 N ATOM 1021 CA GLU A 64 9.733 -7.625 3.688 1.00 10.94 C ATOM 1022 C GLU A 64 9.112 -6.612 4.640 1.00 9.74 C ATOM 1023 O GLU A 64 8.625 -7.013 5.713 1.00 9.42 O ATOM 1024 CB GLU A 64 10.461 -8.781 4.461 1.00 18.31 C ATOM 1025 CG GLU A 64 11.001 -9.941 3.519 1.00 24.16 C ATOM 1026 CD GLU A 64 11.887 -10.894 4.269 1.00 29.00 C ATOM 1027 OE1 GLU A 64 11.876 -10.886 5.534 1.00 31.72 O ATOM 1028 OE2 GLU A 64 12.557 -11.727 3.621 1.00 32.61 O ATOM 0 H GLU A 64 10.300 -7.306 1.686 1.00 10.04 H new ATOM 0 HA GLU A 64 8.859 -7.999 3.155 1.00 10.94 H new ATOM 0 HB2 GLU A 64 11.297 -8.361 5.021 1.00 18.31 H new ATOM 0 HB3 GLU A 64 9.772 -9.208 5.190 1.00 18.31 H new ATOM 0 HG2 GLU A 64 10.159 -10.486 3.092 1.00 24.16 H new ATOM 0 HG3 GLU A 64 11.555 -9.507 2.687 1.00 24.16 H new ATOM 1035 N SER A 65 9.159 -5.267 4.382 1.00 6.85 N ATOM 1036 CA SER A 65 8.328 -4.275 5.139 1.00 6.90 C ATOM 1037 C SER A 65 6.855 -4.571 5.127 1.00 4.72 C ATOM 1038 O SER A 65 6.229 -4.923 4.100 1.00 3.91 O ATOM 1039 CB SER A 65 8.423 -2.881 4.567 1.00 7.28 C ATOM 1040 OG SER A 65 9.767 -2.393 4.552 1.00 10.56 O ATOM 0 H SER A 65 9.755 -4.850 3.666 1.00 6.85 H new ATOM 0 HA SER A 65 8.738 -4.348 6.146 1.00 6.90 H new ATOM 0 HB2 SER A 65 8.026 -2.879 3.552 1.00 7.28 H new ATOM 0 HB3 SER A 65 7.800 -2.206 5.154 1.00 7.28 H new ATOM 0 HG SER A 65 10.342 -3.032 4.081 1.00 10.56 H new ATOM 1046 N THR A 66 6.197 -4.377 6.272 1.00 4.48 N ATOM 1047 CA THR A 66 4.751 -4.392 6.624 1.00 3.80 C ATOM 1048 C THR A 66 4.080 -3.099 6.419 1.00 4.60 C ATOM 1049 O THR A 66 4.337 -2.076 7.040 1.00 5.33 O ATOM 1050 CB THR A 66 4.581 -4.810 8.043 1.00 2.85 C ATOM 1051 OG1 THR A 66 5.129 -6.094 8.311 1.00 2.15 O ATOM 1052 CG2 THR A 66 3.043 -5.114 8.313 1.00 3.40 C ATOM 0 H THR A 66 6.741 -4.173 7.110 1.00 4.48 H new ATOM 0 HA THR A 66 4.280 -5.105 5.947 1.00 3.80 H new ATOM 0 HB THR A 66 5.039 -4.012 8.627 1.00 2.85 H new ATOM 0 HG1 THR A 66 4.992 -6.318 9.255 1.00 2.15 H new ATOM 0 HG21 THR A 66 2.909 -5.421 9.350 1.00 3.40 H new ATOM 0 HG22 THR A 66 2.456 -4.216 8.122 1.00 3.40 H new ATOM 0 HG23 THR A 66 2.709 -5.914 7.652 1.00 3.40 H new ATOM 1060 N LEU A 67 3.040 -3.172 5.485 1.00 4.17 N ATOM 1061 CA LEU A 67 2.255 -2.097 5.076 1.00 3.85 C ATOM 1062 C LEU A 67 0.839 -2.513 5.479 1.00 3.80 C ATOM 1063 O LEU A 67 0.345 -3.665 5.425 1.00 5.54 O ATOM 1064 CB LEU A 67 2.279 -1.956 3.568 1.00 7.18 C ATOM 1065 CG LEU A 67 3.081 -0.729 3.114 1.00 9.67 C ATOM 1066 CD1 LEU A 67 4.609 -0.929 3.245 1.00 8.12 C ATOM 1067 CD2 LEU A 67 2.889 -0.382 1.646 1.00 11.66 C ATOM 0 H LEU A 67 2.781 -4.046 5.028 1.00 4.17 H new ATOM 0 HA LEU A 67 2.597 -1.157 5.509 1.00 3.85 H new ATOM 0 HB2 LEU A 67 2.712 -2.854 3.128 1.00 7.18 H new ATOM 0 HB3 LEU A 67 1.258 -1.879 3.196 1.00 7.18 H new ATOM 0 HG LEU A 67 2.701 0.055 3.769 1.00 9.67 H new ATOM 0 HD11 LEU A 67 5.124 -0.029 2.909 1.00 8.12 H new ATOM 0 HD12 LEU A 67 4.862 -1.125 4.287 1.00 8.12 H new ATOM 0 HD13 LEU A 67 4.919 -1.775 2.631 1.00 8.12 H new ATOM 0 HD21 LEU A 67 3.487 0.495 1.398 1.00 11.66 H new ATOM 0 HD22 LEU A 67 3.206 -1.223 1.029 1.00 11.66 H new ATOM 0 HD23 LEU A 67 1.837 -0.169 1.457 1.00 11.66 H new ATOM 1079 N HIS A 68 0.064 -1.508 5.873 1.00 2.94 N ATOM 1080 CA HIS A 68 -1.254 -1.677 6.453 1.00 4.17 C ATOM 1081 C HIS A 68 -2.348 -1.043 5.581 1.00 5.32 C ATOM 1082 O HIS A 68 -2.385 0.193 5.438 1.00 7.70 O ATOM 1083 CB HIS A 68 -1.365 -1.138 7.897 1.00 5.57 C ATOM 1084 CG HIS A 68 -0.295 -1.730 8.691 1.00 9.95 C ATOM 1085 ND1 HIS A 68 0.855 -1.094 9.109 1.00 13.74 N ATOM 1086 CD2 HIS A 68 -0.263 -2.989 9.225 1.00 12.79 C ATOM 1087 CE1 HIS A 68 1.582 -2.051 9.785 1.00 14.75 C ATOM 1088 NE2 HIS A 68 0.926 -3.197 9.901 1.00 16.30 N ATOM 0 H HIS A 68 0.346 -0.531 5.794 1.00 2.94 H new ATOM 0 HA HIS A 68 -1.407 -2.755 6.494 1.00 4.17 H new ATOM 0 HB2 HIS A 68 -1.286 -0.051 7.903 1.00 5.57 H new ATOM 0 HB3 HIS A 68 -2.337 -1.389 8.322 1.00 5.57 H new ATOM 0 HD2 HIS A 68 -1.054 -3.718 9.132 1.00 12.79 H new ATOM 0 HE1 HIS A 68 2.575 -1.885 10.176 1.00 14.75 H new ATOM 0 HE2 HIS A 68 1.230 -4.044 10.382 1.00 16.30 H new ATOM 1096 N LEU A 69 -3.328 -1.811 5.109 1.00 5.29 N ATOM 1097 CA LEU A 69 -4.339 -1.372 4.155 1.00 3.97 C ATOM 1098 C LEU A 69 -5.474 -0.849 4.929 1.00 5.07 C ATOM 1099 O LEU A 69 -6.063 -1.511 5.766 1.00 4.34 O ATOM 1100 CB LEU A 69 -4.725 -2.517 3.169 1.00 6.08 C ATOM 1101 CG LEU A 69 -5.711 -2.123 2.074 1.00 7.37 C ATOM 1102 CD1 LEU A 69 -5.045 -1.163 1.055 1.00 6.87 C ATOM 1103 CD2 LEU A 69 -6.215 -3.238 1.283 1.00 9.96 C ATOM 0 H LEU A 69 -3.442 -2.785 5.390 1.00 5.29 H new ATOM 0 HA LEU A 69 -3.958 -0.578 3.513 1.00 3.97 H new ATOM 0 HB2 LEU A 69 -3.816 -2.893 2.700 1.00 6.08 H new ATOM 0 HB3 LEU A 69 -5.152 -3.340 3.742 1.00 6.08 H new ATOM 0 HG LEU A 69 -6.537 -1.666 2.619 1.00 7.37 H new ATOM 0 HD11 LEU A 69 -5.766 -0.895 0.283 1.00 6.87 H new ATOM 0 HD12 LEU A 69 -4.711 -0.261 1.569 1.00 6.87 H new ATOM 0 HD13 LEU A 69 -4.189 -1.657 0.596 1.00 6.87 H new ATOM 0 HD21 LEU A 69 -6.909 -2.865 0.529 1.00 9.96 H new ATOM 0 HD22 LEU A 69 -5.382 -3.742 0.792 1.00 9.96 H new ATOM 0 HD23 LEU A 69 -6.732 -3.942 1.935 1.00 9.96 H new ATOM 1115 N VAL A 70 -5.846 0.397 4.743 1.00 4.29 N ATOM 1116 CA VAL A 70 -6.963 1.029 5.434 1.00 6.26 C ATOM 1117 C VAL A 70 -7.951 1.519 4.335 1.00 9.22 C ATOM 1118 O VAL A 70 -7.620 2.343 3.461 1.00 9.36 O ATOM 1119 CB VAL A 70 -6.476 2.264 6.166 1.00 8.69 C ATOM 1120 CG1 VAL A 70 -7.593 2.805 6.998 1.00 9.76 C ATOM 1121 CG2 VAL A 70 -5.307 1.874 7.116 1.00 8.54 C ATOM 0 H VAL A 70 -5.372 1.021 4.091 1.00 4.29 H new ATOM 0 HA VAL A 70 -7.418 0.329 6.135 1.00 6.26 H new ATOM 0 HB VAL A 70 -6.140 3.007 5.443 1.00 8.69 H new ATOM 0 HG11 VAL A 70 -7.253 3.694 7.529 1.00 9.76 H new ATOM 0 HG12 VAL A 70 -8.433 3.066 6.354 1.00 9.76 H new ATOM 0 HG13 VAL A 70 -7.909 2.050 7.718 1.00 9.76 H new ATOM 0 HG21 VAL A 70 -4.955 2.761 7.643 1.00 8.54 H new ATOM 0 HG22 VAL A 70 -5.656 1.137 7.839 1.00 8.54 H new ATOM 0 HG23 VAL A 70 -4.489 1.451 6.532 1.00 8.54 H new ATOM 1131 N LEU A 71 -9.269 1.084 4.408 1.00 12.71 N ATOM 1132 CA LEU A 71 -10.217 1.406 3.323 1.00 16.06 C ATOM 1133 C LEU A 71 -10.829 2.718 3.636 1.00 18.09 C ATOM 1134 O LEU A 71 -10.893 3.215 4.762 1.00 19.26 O ATOM 1135 CB LEU A 71 -11.275 0.343 2.982 1.00 17.10 C ATOM 1136 CG LEU A 71 -10.575 -1.022 2.708 1.00 19.37 C ATOM 1137 CD1 LEU A 71 -11.690 -2.031 2.472 1.00 17.51 C ATOM 1138 CD2 LEU A 71 -9.589 -1.050 1.510 1.00 19.57 C ATOM 0 H LEU A 71 -9.659 0.538 5.176 1.00 12.71 H new ATOM 0 HA LEU A 71 -9.634 1.436 2.403 1.00 16.06 H new ATOM 0 HB2 LEU A 71 -11.982 0.242 3.805 1.00 17.10 H new ATOM 0 HB3 LEU A 71 -11.847 0.652 2.107 1.00 17.10 H new ATOM 0 HG LEU A 71 -9.948 -1.246 3.571 1.00 19.37 H new ATOM 0 HD11 LEU A 71 -11.257 -3.012 2.274 1.00 17.51 H new ATOM 0 HD12 LEU A 71 -12.324 -2.086 3.357 1.00 17.51 H new ATOM 0 HD13 LEU A 71 -12.288 -1.719 1.616 1.00 17.51 H new ATOM 0 HD21 LEU A 71 -9.162 -2.048 1.414 1.00 19.57 H new ATOM 0 HD22 LEU A 71 -10.122 -0.793 0.594 1.00 19.57 H new ATOM 0 HD23 LEU A 71 -8.790 -0.328 1.679 1.00 19.57 H new ATOM 1150 N ARG A 72 -11.343 3.315 2.550 1.00 21.47 N ATOM 1151 CA ARG A 72 -11.687 4.712 2.578 1.00 25.83 C ATOM 1152 C ARG A 72 -13.157 4.866 3.034 1.00 27.74 C ATOM 1153 O ARG A 72 -14.088 4.172 2.629 1.00 30.65 O ATOM 1154 CB ARG A 72 -11.404 5.266 1.168 1.00 28.49 C ATOM 1155 CG ARG A 72 -11.594 6.799 1.030 1.00 31.79 C ATOM 1156 CD ARG A 72 -11.420 7.213 -0.430 1.00 34.05 C ATOM 1157 NE ARG A 72 -11.395 8.720 -0.415 1.00 35.08 N ATOM 1158 CZ ARG A 72 -10.735 9.495 -1.327 1.00 34.67 C ATOM 1159 NH1 ARG A 72 -10.196 8.956 -2.384 1.00 34.97 N ATOM 1160 NH2 ARG A 72 -10.647 10.791 -1.082 1.00 35.02 N ATOM 0 H ARG A 72 -11.521 2.846 1.662 1.00 21.47 H new ATOM 0 HA ARG A 72 -11.097 5.285 3.293 1.00 25.83 H new ATOM 0 HB2 ARG A 72 -10.381 5.013 0.890 1.00 28.49 H new ATOM 0 HB3 ARG A 72 -12.060 4.766 0.456 1.00 28.49 H new ATOM 0 HG2 ARG A 72 -12.585 7.085 1.383 1.00 31.79 H new ATOM 0 HG3 ARG A 72 -10.870 7.322 1.655 1.00 31.79 H new ATOM 0 HD2 ARG A 72 -10.498 6.808 -0.846 1.00 34.05 H new ATOM 0 HD3 ARG A 72 -12.238 6.839 -1.045 1.00 34.05 H new ATOM 0 HE ARG A 72 -11.907 9.195 0.328 1.00 35.08 H new ATOM 0 HH11 ARG A 72 -10.265 7.950 -2.535 1.00 34.97 H new ATOM 0 HH12 ARG A 72 -9.705 9.541 -3.060 1.00 34.97 H new ATOM 0 HH21 ARG A 72 -11.064 11.180 -0.236 1.00 35.02 H new ATOM 0 HH22 ARG A 72 -10.162 11.402 -1.739 1.00 35.02 H new ATOM 1174 N LEU A 73 -13.335 5.785 4.017 1.00 28.93 N ATOM 1175 CA LEU A 73 -14.665 6.244 4.402 1.00 30.76 C ATOM 1176 C LEU A 73 -14.641 7.757 4.108 1.00 32.18 C ATOM 1177 O LEU A 73 -13.730 8.421 4.459 1.00 32.31 O ATOM 1178 CB LEU A 73 -14.911 6.058 5.917 1.00 30.53 C ATOM 1179 CG LEU A 73 -15.025 4.564 6.298 1.00 30.16 C ATOM 1180 CD1 LEU A 73 -14.997 4.417 7.858 1.00 29.57 C ATOM 1181 CD2 LEU A 73 -16.262 3.878 5.702 1.00 29.11 C ATOM 0 H LEU A 73 -12.573 6.211 4.544 1.00 28.93 H new ATOM 0 HA LEU A 73 -15.441 5.692 3.872 1.00 30.76 H new ATOM 0 HB2 LEU A 73 -14.095 6.515 6.477 1.00 30.53 H new ATOM 0 HB3 LEU A 73 -15.825 6.578 6.204 1.00 30.53 H new ATOM 0 HG LEU A 73 -14.166 4.052 5.864 1.00 30.16 H new ATOM 0 HD11 LEU A 73 -15.077 3.363 8.126 1.00 29.57 H new ATOM 0 HD12 LEU A 73 -14.061 4.819 8.245 1.00 29.57 H new ATOM 0 HD13 LEU A 73 -15.834 4.966 8.290 1.00 29.57 H new ATOM 0 HD21 LEU A 73 -16.281 2.832 6.008 1.00 29.11 H new ATOM 0 HD22 LEU A 73 -17.163 4.377 6.060 1.00 29.11 H new ATOM 0 HD23 LEU A 73 -16.222 3.937 4.614 1.00 29.11 H new ATOM 1193 N ARG A 74 -15.736 8.290 3.532 1.00 33.82 N ATOM 1194 CA ARG A 74 -15.821 9.731 3.297 1.00 35.33 C ATOM 1195 C ARG A 74 -15.909 10.573 4.575 1.00 36.22 C ATOM 1196 O ARG A 74 -15.389 11.711 4.587 1.00 36.70 O ATOM 1197 CB ARG A 74 -17.117 10.003 2.520 1.00 36.91 C ATOM 1198 CG ARG A 74 -17.117 9.366 1.085 1.00 38.62 C ATOM 1199 CD ARG A 74 -15.944 9.754 0.175 1.00 39.75 C ATOM 1200 NE ARG A 74 -16.230 9.264 -1.191 1.00 41.13 N ATOM 1201 CZ ARG A 74 -15.383 9.492 -2.244 1.00 41.91 C ATOM 1202 NH1 ARG A 74 -14.477 10.478 -2.215 1.00 42.75 N ATOM 1203 NH2 ARG A 74 -15.587 8.773 -3.354 1.00 41.93 N ATOM 0 H ARG A 74 -16.550 7.755 3.230 1.00 33.82 H new ATOM 0 HA ARG A 74 -14.909 10.011 2.769 1.00 35.33 H new ATOM 0 HB2 ARG A 74 -17.962 9.611 3.086 1.00 36.91 H new ATOM 0 HB3 ARG A 74 -17.263 11.080 2.434 1.00 36.91 H new ATOM 0 HG2 ARG A 74 -17.125 8.281 1.191 1.00 38.62 H new ATOM 0 HG3 ARG A 74 -18.045 9.644 0.586 1.00 38.62 H new ATOM 0 HD2 ARG A 74 -15.810 10.836 0.169 1.00 39.75 H new ATOM 0 HD3 ARG A 74 -15.016 9.320 0.547 1.00 39.75 H new ATOM 0 HE ARG A 74 -17.088 8.738 -1.355 1.00 41.13 H new ATOM 0 HH11 ARG A 74 -14.405 11.081 -1.395 1.00 42.75 H new ATOM 0 HH12 ARG A 74 -13.859 10.626 -3.013 1.00 42.75 H new ATOM 0 HH21 ARG A 74 -16.346 8.092 -3.388 1.00 41.93 H new ATOM 0 HH22 ARG A 74 -14.984 8.906 -4.166 1.00 41.93 H new ATOM 1217 N GLY A 75 -16.618 10.157 5.640 1.00 36.31 N ATOM 1218 CA GLY A 75 -16.702 10.856 6.897 1.00 36.07 C ATOM 1219 C GLY A 75 -15.521 10.597 7.822 1.00 36.16 C ATOM 1220 O GLY A 75 -15.452 11.083 8.929 1.00 36.26 O ATOM 0 H GLY A 75 -17.160 9.293 5.630 1.00 36.31 H new ATOM 0 HA2 GLY A 75 -16.772 11.926 6.703 1.00 36.07 H new ATOM 0 HA3 GLY A 75 -17.621 10.563 7.405 1.00 36.07 H new ATOM 1224 N GLY A 76 -14.570 9.631 7.468 1.00 36.05 N ATOM 1225 CA GLY A 76 -13.349 9.406 8.259 1.00 36.19 C ATOM 1226 C GLY A 76 -12.209 9.571 7.268 1.00 36.20 C ATOM 1227 O GLY A 76 -11.702 10.703 7.073 1.00 0.00 O ATOM 1228 OXT GLY A 76 -11.686 8.516 6.710 1.00 0.00 O ATOM 0 H GLY A 76 -14.655 9.026 6.651 1.00 36.05 H new ATOM 0 HA2 GLY A 76 -13.269 10.123 9.076 1.00 36.19 H new ATOM 0 HA3 GLY A 76 -13.344 8.412 8.705 1.00 36.19 H new TER 1232 GLY A 76