USER MOD reduce.3.24.130724 H: found=0, std=0, add=587, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 586 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 25 ASN : amide:sc= 0.929 K(o=2.1,f=-6.6!) USER MOD Set 1.2: A 29 LYS NZ :NH3+ 175:sc= 1.19 (180deg=0) USER MOD Single : A 1 MET CE :methyl 175:sc=-0.00529 (180deg=-0.0914) USER MOD Single : A 1 MET N :NH3+ 166:sc= 1.27 (180deg=1.12) USER MOD Single : A 2 GLN : amide:sc= 1.23 K(o=1.2,f=-0.72) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 THR OG1 : rot -62:sc= 1.07 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot 180:sc= -0.0543 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.0192 USER MOD Single : A 27 LYS NZ :NH3+ 155:sc= 2.31 (180deg=2.29) USER MOD Single : A 31 GLN : amide:sc= -0.178 K(o=-0.18,f=-0.82) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= 0 K(o=0,f=-1.6!) USER MOD Single : A 41 GLN : amide:sc= 0.104 K(o=0.1,f=-2.3) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= 1.3 K(o=1.3,f=-7.4!) USER MOD Single : A 55 THR OG1 : rot 180:sc= 0 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 50:sc= 0.63 USER MOD Single : A 60 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 62 GLN : amide:sc= 0 K(o=0,f=-1.5!) USER MOD Single : A 63 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.0122) USER MOD Single : A 65 SER OG : rot 71:sc= 1.3 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc= -0.0625 X(o=-0.063,f=-0.022) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 13.265 -4.202 -2.993 1.00 0.78 N ATOM 2 CA MET A 1 12.829 -4.629 -1.644 1.00 0.70 C ATOM 3 C MET A 1 11.394 -5.033 -1.642 1.00 0.62 C ATOM 4 O MET A 1 10.548 -4.551 -2.394 1.00 0.68 O ATOM 5 CB MET A 1 13.028 -3.485 -0.637 1.00 0.75 C ATOM 6 CG MET A 1 12.164 -2.252 -0.910 1.00 0.79 C ATOM 7 SD MET A 1 12.182 -0.835 0.229 1.00 1.10 S ATOM 8 CE MET A 1 10.552 -0.178 -0.229 1.00 0.84 C ATOM 0 H1 MET A 1 14.178 -3.709 -2.923 1.00 0.78 H new ATOM 0 H2 MET A 1 13.368 -5.037 -3.605 1.00 0.78 H new ATOM 0 H3 MET A 1 12.555 -3.560 -3.400 1.00 0.78 H new ATOM 0 HA MET A 1 13.436 -5.488 -1.357 1.00 0.70 H new ATOM 0 HB2 MET A 1 12.807 -3.855 0.364 1.00 0.75 H new ATOM 0 HB3 MET A 1 14.077 -3.189 -0.643 1.00 0.75 H new ATOM 0 HG2 MET A 1 12.444 -1.876 -1.894 1.00 0.79 H new ATOM 0 HG3 MET A 1 11.131 -2.593 -0.981 1.00 0.79 H new ATOM 0 HE1 MET A 1 10.304 0.663 0.418 1.00 0.84 H new ATOM 0 HE2 MET A 1 10.573 0.156 -1.266 1.00 0.84 H new ATOM 0 HE3 MET A 1 9.800 -0.958 -0.114 1.00 0.84 H new ATOM 20 N GLN A 2 11.029 -6.043 -0.835 1.00 0.59 N ATOM 21 CA GLN A 2 9.714 -6.604 -0.823 1.00 0.56 C ATOM 22 C GLN A 2 8.942 -6.065 0.331 1.00 0.50 C ATOM 23 O GLN A 2 9.368 -5.839 1.463 1.00 0.60 O ATOM 24 CB GLN A 2 9.693 -8.142 -0.808 1.00 0.71 C ATOM 25 CG GLN A 2 10.244 -8.536 -2.179 1.00 1.15 C ATOM 26 CD GLN A 2 9.933 -10.009 -2.408 1.00 1.30 C ATOM 27 OE1 GLN A 2 9.312 -10.739 -1.637 1.00 1.87 O ATOM 28 NE2 GLN A 2 10.210 -10.330 -3.701 1.00 1.72 N ATOM 0 H GLN A 2 11.666 -6.483 -0.171 1.00 0.59 H new ATOM 0 HA GLN A 2 9.245 -6.307 -1.761 1.00 0.56 H new ATOM 0 HB2 GLN A 2 10.308 -8.541 -0.001 1.00 0.71 H new ATOM 0 HB3 GLN A 2 8.684 -8.525 -0.659 1.00 0.71 H new ATOM 0 HG2 GLN A 2 9.792 -7.926 -2.961 1.00 1.15 H new ATOM 0 HG3 GLN A 2 11.319 -8.363 -2.221 1.00 1.15 H new ATOM 0 HE21 GLN A 2 10.730 -9.678 -4.288 1.00 1.72 H new ATOM 0 HE22 GLN A 2 9.897 -11.222 -4.083 1.00 1.72 H new ATOM 37 N ILE A 3 7.698 -5.654 0.031 1.00 0.44 N ATOM 38 CA ILE A 3 6.772 -5.187 1.016 1.00 0.42 C ATOM 39 C ILE A 3 5.565 -6.049 0.881 1.00 0.40 C ATOM 40 O ILE A 3 5.282 -6.614 -0.174 1.00 0.50 O ATOM 41 CB ILE A 3 6.296 -3.770 0.891 1.00 0.48 C ATOM 42 CG1 ILE A 3 5.842 -3.462 -0.545 1.00 0.55 C ATOM 43 CG2 ILE A 3 7.541 -2.959 1.290 1.00 0.61 C ATOM 44 CD1 ILE A 3 5.109 -2.143 -0.790 1.00 0.72 C ATOM 0 H ILE A 3 7.326 -5.646 -0.919 1.00 0.44 H new ATOM 0 HA ILE A 3 7.302 -5.230 1.968 1.00 0.42 H new ATOM 0 HB ILE A 3 5.427 -3.543 1.509 1.00 0.48 H new ATOM 0 HG12 ILE A 3 6.723 -3.481 -1.187 1.00 0.55 H new ATOM 0 HG13 ILE A 3 5.192 -4.273 -0.873 1.00 0.55 H new ATOM 0 HG21 ILE A 3 7.314 -1.894 1.237 1.00 0.61 H new ATOM 0 HG22 ILE A 3 7.833 -3.217 2.308 1.00 0.61 H new ATOM 0 HG23 ILE A 3 8.360 -3.190 0.608 1.00 0.61 H new ATOM 0 HD11 ILE A 3 4.850 -2.061 -1.846 1.00 0.72 H new ATOM 0 HD12 ILE A 3 4.199 -2.115 -0.190 1.00 0.72 H new ATOM 0 HD13 ILE A 3 5.754 -1.311 -0.509 1.00 0.72 H new ATOM 56 N PHE A 4 4.809 -6.145 1.990 1.00 0.37 N ATOM 57 CA PHE A 4 3.665 -6.995 2.101 1.00 0.38 C ATOM 58 C PHE A 4 2.447 -6.186 2.390 1.00 0.39 C ATOM 59 O PHE A 4 2.290 -5.521 3.413 1.00 0.60 O ATOM 60 CB PHE A 4 3.932 -7.865 3.342 1.00 0.45 C ATOM 61 CG PHE A 4 5.203 -8.631 3.218 1.00 0.51 C ATOM 62 CD1 PHE A 4 5.429 -9.376 2.085 1.00 1.16 C ATOM 63 CD2 PHE A 4 6.149 -8.566 4.214 1.00 1.30 C ATOM 64 CE1 PHE A 4 6.563 -10.152 2.039 1.00 1.23 C ATOM 65 CE2 PHE A 4 7.267 -9.362 4.127 1.00 1.40 C ATOM 66 CZ PHE A 4 7.517 -10.151 3.030 1.00 0.85 C ATOM 0 H PHE A 4 5.001 -5.612 2.838 1.00 0.37 H new ATOM 0 HA PHE A 4 3.509 -7.563 1.184 1.00 0.38 H new ATOM 0 HB2 PHE A 4 3.975 -7.231 4.228 1.00 0.45 H new ATOM 0 HB3 PHE A 4 3.103 -8.558 3.485 1.00 0.45 H new ATOM 0 HD1 PHE A 4 4.737 -9.352 1.256 1.00 1.16 H new ATOM 0 HD2 PHE A 4 6.016 -7.899 5.053 1.00 1.30 H new ATOM 0 HE1 PHE A 4 6.712 -10.794 1.183 1.00 1.23 H new ATOM 0 HE2 PHE A 4 7.971 -9.367 4.946 1.00 1.40 H new ATOM 0 HZ PHE A 4 8.418 -10.741 2.950 1.00 0.85 H new ATOM 76 N VAL A 5 1.414 -6.327 1.540 1.00 0.35 N ATOM 77 CA VAL A 5 0.136 -5.725 1.759 1.00 0.35 C ATOM 78 C VAL A 5 -0.903 -6.643 2.305 1.00 0.35 C ATOM 79 O VAL A 5 -1.630 -7.399 1.663 1.00 0.46 O ATOM 80 CB VAL A 5 -0.463 -5.107 0.530 1.00 0.44 C ATOM 81 CG1 VAL A 5 -1.544 -4.066 0.864 1.00 0.58 C ATOM 82 CG2 VAL A 5 0.654 -4.353 -0.209 1.00 0.56 C ATOM 0 H VAL A 5 1.469 -6.873 0.680 1.00 0.35 H new ATOM 0 HA VAL A 5 0.383 -4.963 2.498 1.00 0.35 H new ATOM 0 HB VAL A 5 -0.911 -5.908 -0.059 1.00 0.44 H new ATOM 0 HG11 VAL A 5 -1.945 -3.649 -0.060 1.00 0.58 H new ATOM 0 HG12 VAL A 5 -2.347 -4.543 1.426 1.00 0.58 H new ATOM 0 HG13 VAL A 5 -1.107 -3.267 1.463 1.00 0.58 H new ATOM 0 HG21 VAL A 5 0.248 -3.892 -1.109 1.00 0.56 H new ATOM 0 HG22 VAL A 5 1.063 -3.580 0.442 1.00 0.56 H new ATOM 0 HG23 VAL A 5 1.444 -5.052 -0.484 1.00 0.56 H new ATOM 92 N LYS A 6 -1.030 -6.590 3.642 1.00 0.36 N ATOM 93 CA LYS A 6 -2.015 -7.364 4.333 1.00 0.39 C ATOM 94 C LYS A 6 -3.361 -6.755 4.137 1.00 0.46 C ATOM 95 O LYS A 6 -3.576 -5.593 4.477 1.00 0.53 O ATOM 96 CB LYS A 6 -1.664 -7.497 5.824 1.00 0.54 C ATOM 97 CG LYS A 6 -0.560 -8.478 6.224 1.00 1.22 C ATOM 98 CD LYS A 6 -0.373 -8.692 7.727 1.00 1.37 C ATOM 99 CE LYS A 6 -1.356 -9.730 8.273 1.00 1.93 C ATOM 100 NZ LYS A 6 -1.318 -9.911 9.741 1.00 2.09 N ATOM 0 H LYS A 6 -0.449 -6.010 4.247 1.00 0.36 H new ATOM 0 HA LYS A 6 -2.031 -8.372 3.918 1.00 0.39 H new ATOM 0 HB2 LYS A 6 -1.380 -6.510 6.188 1.00 0.54 H new ATOM 0 HB3 LYS A 6 -2.572 -7.783 6.355 1.00 0.54 H new ATOM 0 HG2 LYS A 6 -0.772 -9.442 5.762 1.00 1.22 H new ATOM 0 HG3 LYS A 6 0.383 -8.125 5.806 1.00 1.22 H new ATOM 0 HD2 LYS A 6 0.648 -9.017 7.925 1.00 1.37 H new ATOM 0 HD3 LYS A 6 -0.513 -7.746 8.250 1.00 1.37 H new ATOM 0 HE2 LYS A 6 -2.366 -9.440 7.983 1.00 1.93 H new ATOM 0 HE3 LYS A 6 -1.151 -10.689 7.798 1.00 1.93 H new ATOM 0 HZ1 LYS A 6 -2.015 -10.631 10.020 1.00 2.09 H new ATOM 0 HZ2 LYS A 6 -0.367 -10.220 10.028 1.00 2.09 H new ATOM 0 HZ3 LYS A 6 -1.545 -9.010 10.208 1.00 2.09 H new ATOM 114 N THR A 7 -4.322 -7.545 3.626 1.00 0.58 N ATOM 115 CA THR A 7 -5.634 -7.068 3.312 1.00 0.78 C ATOM 116 C THR A 7 -6.640 -7.405 4.358 1.00 0.94 C ATOM 117 O THR A 7 -6.342 -8.125 5.309 1.00 0.99 O ATOM 118 CB THR A 7 -6.073 -7.487 1.941 1.00 0.90 C ATOM 119 OG1 THR A 7 -6.173 -8.896 1.801 1.00 0.90 O ATOM 120 CG2 THR A 7 -5.119 -6.980 0.845 1.00 0.92 C ATOM 0 H THR A 7 -4.185 -8.536 3.427 1.00 0.58 H new ATOM 0 HA THR A 7 -5.568 -5.980 3.303 1.00 0.78 H new ATOM 0 HB THR A 7 -7.059 -7.038 1.820 1.00 0.90 H new ATOM 0 HG1 THR A 7 -5.291 -9.302 1.936 1.00 0.90 H new ATOM 0 HG21 THR A 7 -5.478 -7.308 -0.130 1.00 0.92 H new ATOM 0 HG22 THR A 7 -5.082 -5.891 0.870 1.00 0.92 H new ATOM 0 HG23 THR A 7 -4.120 -7.381 1.018 1.00 0.92 H new ATOM 128 N LEU A 8 -7.917 -7.001 4.238 1.00 1.17 N ATOM 129 CA LEU A 8 -9.020 -7.330 5.088 1.00 1.39 C ATOM 130 C LEU A 8 -9.357 -8.781 5.064 1.00 1.44 C ATOM 131 O LEU A 8 -9.305 -9.471 6.081 1.00 1.60 O ATOM 132 CB LEU A 8 -10.257 -6.474 4.766 1.00 1.66 C ATOM 133 CG LEU A 8 -11.495 -6.616 5.668 1.00 2.11 C ATOM 134 CD1 LEU A 8 -11.245 -6.015 7.062 1.00 2.53 C ATOM 135 CD2 LEU A 8 -12.722 -6.082 4.910 1.00 2.43 C ATOM 0 H LEU A 8 -8.202 -6.387 3.475 1.00 1.17 H new ATOM 0 HA LEU A 8 -8.699 -7.098 6.103 1.00 1.39 H new ATOM 0 HB2 LEU A 8 -9.951 -5.428 4.783 1.00 1.66 H new ATOM 0 HB3 LEU A 8 -10.562 -6.701 3.744 1.00 1.66 H new ATOM 0 HG LEU A 8 -11.709 -7.662 5.886 1.00 2.11 H new ATOM 0 HD11 LEU A 8 -12.139 -6.132 7.674 1.00 2.53 H new ATOM 0 HD12 LEU A 8 -10.410 -6.531 7.536 1.00 2.53 H new ATOM 0 HD13 LEU A 8 -11.008 -4.956 6.964 1.00 2.53 H new ATOM 0 HD21 LEU A 8 -13.608 -6.177 5.538 1.00 2.43 H new ATOM 0 HD22 LEU A 8 -12.566 -5.033 4.658 1.00 2.43 H new ATOM 0 HD23 LEU A 8 -12.863 -6.657 3.995 1.00 2.43 H new ATOM 147 N THR A 9 -9.798 -9.352 3.929 1.00 1.41 N ATOM 148 CA THR A 9 -10.242 -10.708 3.828 1.00 1.51 C ATOM 149 C THR A 9 -9.282 -11.816 4.093 1.00 1.37 C ATOM 150 O THR A 9 -9.626 -12.871 4.624 1.00 1.62 O ATOM 151 CB THR A 9 -11.174 -11.024 2.696 1.00 1.65 C ATOM 152 OG1 THR A 9 -10.694 -11.070 1.360 1.00 1.89 O ATOM 153 CG2 THR A 9 -12.378 -10.068 2.736 1.00 2.08 C ATOM 0 H THR A 9 -9.847 -8.847 3.044 1.00 1.41 H new ATOM 0 HA THR A 9 -10.842 -10.696 4.738 1.00 1.51 H new ATOM 0 HB THR A 9 -11.404 -12.069 2.905 1.00 1.65 H new ATOM 0 HG1 THR A 9 -11.432 -11.290 0.755 1.00 1.89 H new ATOM 0 HG21 THR A 9 -13.054 -10.299 1.913 1.00 2.08 H new ATOM 0 HG22 THR A 9 -12.905 -10.186 3.683 1.00 2.08 H new ATOM 0 HG23 THR A 9 -12.029 -9.040 2.641 1.00 2.08 H new ATOM 161 N GLY A 10 -8.028 -11.588 3.662 1.00 1.18 N ATOM 162 CA GLY A 10 -7.107 -12.659 3.887 1.00 1.22 C ATOM 163 C GLY A 10 -5.746 -12.426 3.325 1.00 0.99 C ATOM 164 O GLY A 10 -4.710 -12.554 3.973 1.00 1.31 O ATOM 0 H GLY A 10 -7.674 -10.749 3.202 1.00 1.18 H new ATOM 0 HA2 GLY A 10 -7.020 -12.828 4.960 1.00 1.22 H new ATOM 0 HA3 GLY A 10 -7.516 -13.571 3.452 1.00 1.22 H new ATOM 168 N LYS A 11 -5.685 -12.090 2.025 1.00 0.73 N ATOM 169 CA LYS A 11 -4.459 -12.073 1.288 1.00 0.60 C ATOM 170 C LYS A 11 -3.404 -11.142 1.778 1.00 0.51 C ATOM 171 O LYS A 11 -3.609 -9.990 2.159 1.00 0.63 O ATOM 172 CB LYS A 11 -4.584 -11.804 -0.221 1.00 0.75 C ATOM 173 CG LYS A 11 -3.328 -12.257 -0.969 1.00 0.87 C ATOM 174 CD LYS A 11 -3.379 -12.248 -2.498 1.00 1.04 C ATOM 175 CE LYS A 11 -1.976 -12.388 -3.092 1.00 1.30 C ATOM 176 NZ LYS A 11 -2.035 -12.445 -4.569 1.00 1.40 N ATOM 0 H LYS A 11 -6.502 -11.825 1.475 1.00 0.73 H new ATOM 0 HA LYS A 11 -4.158 -13.105 1.468 1.00 0.60 H new ATOM 0 HB2 LYS A 11 -5.455 -12.328 -0.616 1.00 0.75 H new ATOM 0 HB3 LYS A 11 -4.748 -10.740 -0.391 1.00 0.75 H new ATOM 0 HG2 LYS A 11 -2.501 -11.620 -0.656 1.00 0.87 H new ATOM 0 HG3 LYS A 11 -3.090 -13.270 -0.646 1.00 0.87 H new ATOM 0 HD2 LYS A 11 -4.010 -13.064 -2.850 1.00 1.04 H new ATOM 0 HD3 LYS A 11 -3.834 -11.321 -2.845 1.00 1.04 H new ATOM 0 HE2 LYS A 11 -1.358 -11.546 -2.780 1.00 1.30 H new ATOM 0 HE3 LYS A 11 -1.502 -13.291 -2.707 1.00 1.30 H new ATOM 0 HZ1 LYS A 11 -1.073 -12.540 -4.951 1.00 1.40 H new ATOM 0 HZ2 LYS A 11 -2.606 -13.263 -4.862 1.00 1.40 H new ATOM 0 HZ3 LYS A 11 -2.468 -11.572 -4.933 1.00 1.40 H new ATOM 190 N THR A 12 -2.153 -11.617 1.911 1.00 0.49 N ATOM 191 CA THR A 12 -0.981 -10.831 2.139 1.00 0.48 C ATOM 192 C THR A 12 -0.345 -10.711 0.798 1.00 0.52 C ATOM 193 O THR A 12 0.104 -11.720 0.255 1.00 0.72 O ATOM 194 CB THR A 12 -0.002 -11.469 3.078 1.00 0.64 C ATOM 195 OG1 THR A 12 -0.572 -11.507 4.378 1.00 0.77 O ATOM 196 CG2 THR A 12 1.272 -10.607 3.063 1.00 0.78 C ATOM 0 H THR A 12 -1.948 -12.615 1.856 1.00 0.49 H new ATOM 0 HA THR A 12 -1.257 -9.882 2.599 1.00 0.48 H new ATOM 0 HB THR A 12 0.239 -12.490 2.781 1.00 0.64 H new ATOM 0 HG1 THR A 12 0.060 -11.924 5.000 1.00 0.77 H new ATOM 0 HG21 THR A 12 2.012 -11.040 3.736 1.00 0.78 H new ATOM 0 HG22 THR A 12 1.677 -10.574 2.052 1.00 0.78 H new ATOM 0 HG23 THR A 12 1.031 -9.596 3.390 1.00 0.78 H new ATOM 204 N ILE A 13 -0.310 -9.494 0.224 1.00 0.48 N ATOM 205 CA ILE A 13 0.165 -9.344 -1.117 1.00 0.55 C ATOM 206 C ILE A 13 1.631 -9.080 -1.137 1.00 0.51 C ATOM 207 O ILE A 13 2.101 -8.076 -0.606 1.00 0.56 O ATOM 208 CB ILE A 13 -0.584 -8.322 -1.921 1.00 0.69 C ATOM 209 CG1 ILE A 13 -2.110 -8.417 -1.749 1.00 1.15 C ATOM 210 CG2 ILE A 13 -0.227 -8.466 -3.410 1.00 1.13 C ATOM 211 CD1 ILE A 13 -2.980 -7.893 -2.889 1.00 1.55 C ATOM 0 H ILE A 13 -0.604 -8.629 0.678 1.00 0.48 H new ATOM 0 HA ILE A 13 -0.029 -10.298 -1.608 1.00 0.55 H new ATOM 0 HB ILE A 13 -0.280 -7.345 -1.546 1.00 0.69 H new ATOM 0 HG12 ILE A 13 -2.366 -9.464 -1.584 1.00 1.15 H new ATOM 0 HG13 ILE A 13 -2.381 -7.876 -0.842 1.00 1.15 H new ATOM 0 HG21 ILE A 13 -0.774 -7.722 -3.989 1.00 1.13 H new ATOM 0 HG22 ILE A 13 0.844 -8.315 -3.544 1.00 1.13 H new ATOM 0 HG23 ILE A 13 -0.498 -9.464 -3.754 1.00 1.13 H new ATOM 0 HD11 ILE A 13 -4.032 -8.023 -2.633 1.00 1.55 H new ATOM 0 HD12 ILE A 13 -2.773 -6.835 -3.048 1.00 1.55 H new ATOM 0 HD13 ILE A 13 -2.757 -8.447 -3.801 1.00 1.55 H new ATOM 223 N THR A 14 2.457 -9.931 -1.770 1.00 0.55 N ATOM 224 CA THR A 14 3.862 -9.709 -1.919 1.00 0.54 C ATOM 225 C THR A 14 4.075 -8.869 -3.131 1.00 0.55 C ATOM 226 O THR A 14 3.800 -9.331 -4.237 1.00 0.72 O ATOM 227 CB THR A 14 4.639 -10.992 -1.949 1.00 0.67 C ATOM 228 OG1 THR A 14 4.336 -11.789 -0.813 1.00 1.08 O ATOM 229 CG2 THR A 14 6.125 -10.613 -1.835 1.00 1.03 C ATOM 0 H THR A 14 2.137 -10.803 -2.192 1.00 0.55 H new ATOM 0 HA THR A 14 4.246 -9.176 -1.049 1.00 0.54 H new ATOM 0 HB THR A 14 4.400 -11.542 -2.859 1.00 0.67 H new ATOM 0 HG1 THR A 14 4.851 -12.622 -0.851 1.00 1.08 H new ATOM 0 HG21 THR A 14 6.733 -11.517 -1.852 1.00 1.03 H new ATOM 0 HG22 THR A 14 6.402 -9.973 -2.672 1.00 1.03 H new ATOM 0 HG23 THR A 14 6.294 -10.080 -0.899 1.00 1.03 H new ATOM 237 N LEU A 15 4.530 -7.625 -2.899 1.00 0.50 N ATOM 238 CA LEU A 15 4.898 -6.685 -3.913 1.00 0.55 C ATOM 239 C LEU A 15 6.345 -6.331 -3.872 1.00 0.52 C ATOM 240 O LEU A 15 6.821 -5.664 -2.954 1.00 0.58 O ATOM 241 CB LEU A 15 4.028 -5.428 -3.742 1.00 0.69 C ATOM 242 CG LEU A 15 2.543 -5.677 -4.054 1.00 0.76 C ATOM 243 CD1 LEU A 15 1.643 -4.439 -3.899 1.00 1.38 C ATOM 244 CD2 LEU A 15 2.337 -6.286 -5.452 1.00 1.55 C ATOM 0 H LEU A 15 4.647 -7.256 -1.955 1.00 0.50 H new ATOM 0 HA LEU A 15 4.728 -7.142 -4.888 1.00 0.55 H new ATOM 0 HB2 LEU A 15 4.122 -5.064 -2.719 1.00 0.69 H new ATOM 0 HB3 LEU A 15 4.404 -4.641 -4.396 1.00 0.69 H new ATOM 0 HG LEU A 15 2.233 -6.394 -3.294 1.00 0.76 H new ATOM 0 HD11 LEU A 15 0.614 -4.705 -4.139 1.00 1.38 H new ATOM 0 HD12 LEU A 15 1.695 -4.078 -2.872 1.00 1.38 H new ATOM 0 HD13 LEU A 15 1.982 -3.655 -4.577 1.00 1.38 H new ATOM 0 HD21 LEU A 15 1.273 -6.444 -5.627 1.00 1.55 H new ATOM 0 HD22 LEU A 15 2.732 -5.606 -6.207 1.00 1.55 H new ATOM 0 HD23 LEU A 15 2.860 -7.240 -5.514 1.00 1.55 H new ATOM 256 N GLU A 16 7.172 -6.627 -4.890 1.00 0.59 N ATOM 257 CA GLU A 16 8.478 -6.048 -4.955 1.00 0.63 C ATOM 258 C GLU A 16 8.558 -4.699 -5.581 1.00 0.65 C ATOM 259 O GLU A 16 8.180 -4.482 -6.732 1.00 0.81 O ATOM 260 CB GLU A 16 9.432 -6.969 -5.734 1.00 0.76 C ATOM 261 CG GLU A 16 10.890 -6.615 -5.430 1.00 1.41 C ATOM 262 CD GLU A 16 11.790 -7.743 -5.913 1.00 1.52 C ATOM 263 OE1 GLU A 16 11.406 -8.934 -5.762 1.00 1.95 O ATOM 264 OE2 GLU A 16 12.839 -7.462 -6.553 1.00 1.92 O ATOM 0 H GLU A 16 6.942 -7.258 -5.658 1.00 0.59 H new ATOM 0 HA GLU A 16 8.762 -5.932 -3.909 1.00 0.63 H new ATOM 0 HB2 GLU A 16 9.241 -8.009 -5.467 1.00 0.76 H new ATOM 0 HB3 GLU A 16 9.245 -6.875 -6.804 1.00 0.76 H new ATOM 0 HG2 GLU A 16 11.160 -5.681 -5.923 1.00 1.41 H new ATOM 0 HG3 GLU A 16 11.024 -6.460 -4.359 1.00 1.41 H new ATOM 271 N VAL A 17 9.122 -3.763 -4.797 1.00 0.61 N ATOM 272 CA VAL A 17 9.220 -2.377 -5.135 1.00 0.63 C ATOM 273 C VAL A 17 10.629 -1.929 -4.956 1.00 0.65 C ATOM 274 O VAL A 17 11.471 -2.472 -4.243 1.00 0.76 O ATOM 275 CB VAL A 17 8.332 -1.566 -4.240 1.00 0.70 C ATOM 276 CG1 VAL A 17 6.842 -1.921 -4.385 1.00 0.96 C ATOM 277 CG2 VAL A 17 8.653 -1.828 -2.760 1.00 0.92 C ATOM 0 H VAL A 17 9.528 -3.982 -3.887 1.00 0.61 H new ATOM 0 HA VAL A 17 8.910 -2.239 -6.171 1.00 0.63 H new ATOM 0 HB VAL A 17 8.515 -0.534 -4.538 1.00 0.70 H new ATOM 0 HG11 VAL A 17 6.253 -1.299 -3.711 1.00 0.96 H new ATOM 0 HG12 VAL A 17 6.524 -1.744 -5.413 1.00 0.96 H new ATOM 0 HG13 VAL A 17 6.692 -2.971 -4.134 1.00 0.96 H new ATOM 0 HG21 VAL A 17 7.994 -1.227 -2.133 1.00 0.92 H new ATOM 0 HG22 VAL A 17 8.503 -2.884 -2.537 1.00 0.92 H new ATOM 0 HG23 VAL A 17 9.690 -1.559 -2.559 1.00 0.92 H new ATOM 287 N GLU A 18 11.037 -0.781 -5.525 1.00 0.68 N ATOM 288 CA GLU A 18 12.247 -0.101 -5.176 1.00 0.74 C ATOM 289 C GLU A 18 11.823 0.963 -4.222 1.00 0.71 C ATOM 290 O GLU A 18 10.738 1.533 -4.323 1.00 0.74 O ATOM 291 CB GLU A 18 12.883 0.454 -6.462 1.00 0.88 C ATOM 292 CG GLU A 18 14.213 1.200 -6.343 1.00 1.16 C ATOM 293 CD GLU A 18 14.769 1.709 -7.665 1.00 1.71 C ATOM 294 OE1 GLU A 18 14.046 1.668 -8.696 1.00 2.33 O ATOM 295 OE2 GLU A 18 15.917 2.227 -7.696 1.00 2.35 O ATOM 0 H GLU A 18 10.505 -0.308 -6.255 1.00 0.68 H new ATOM 0 HA GLU A 18 13.003 -0.734 -4.712 1.00 0.74 H new ATOM 0 HB2 GLU A 18 13.028 -0.380 -7.149 1.00 0.88 H new ATOM 0 HB3 GLU A 18 12.163 1.128 -6.926 1.00 0.88 H new ATOM 0 HG2 GLU A 18 14.082 2.046 -5.668 1.00 1.16 H new ATOM 0 HG3 GLU A 18 14.947 0.538 -5.885 1.00 1.16 H new ATOM 302 N PRO A 19 12.596 1.446 -3.296 1.00 0.74 N ATOM 303 CA PRO A 19 12.245 2.503 -2.392 1.00 0.74 C ATOM 304 C PRO A 19 12.164 3.916 -2.858 1.00 0.70 C ATOM 305 O PRO A 19 11.727 4.775 -2.093 1.00 0.74 O ATOM 306 CB PRO A 19 13.327 2.371 -1.323 1.00 0.86 C ATOM 307 CG PRO A 19 14.581 1.969 -2.115 1.00 0.95 C ATOM 308 CD PRO A 19 13.885 0.874 -2.938 1.00 0.82 C ATOM 0 HA PRO A 19 11.202 2.358 -2.110 1.00 0.74 H new ATOM 0 HB2 PRO A 19 13.476 3.309 -0.787 1.00 0.86 H new ATOM 0 HB3 PRO A 19 13.065 1.618 -0.580 1.00 0.86 H new ATOM 0 HG2 PRO A 19 14.992 2.776 -2.721 1.00 0.95 H new ATOM 0 HG3 PRO A 19 15.392 1.596 -1.489 1.00 0.95 H new ATOM 0 HD2 PRO A 19 14.464 0.616 -3.825 1.00 0.82 H new ATOM 0 HD3 PRO A 19 13.765 -0.041 -2.358 1.00 0.82 H new ATOM 316 N SER A 20 12.476 4.251 -4.122 1.00 0.70 N ATOM 317 CA SER A 20 12.281 5.539 -4.713 1.00 0.74 C ATOM 318 C SER A 20 11.008 5.536 -5.487 1.00 0.71 C ATOM 319 O SER A 20 10.576 6.581 -5.969 1.00 0.80 O ATOM 320 CB SER A 20 13.372 5.753 -5.776 1.00 0.89 C ATOM 321 OG SER A 20 14.663 5.693 -5.190 1.00 1.45 O ATOM 0 H SER A 20 12.890 3.582 -4.771 1.00 0.70 H new ATOM 0 HA SER A 20 12.290 6.293 -3.926 1.00 0.74 H new ATOM 0 HB2 SER A 20 13.284 4.993 -6.552 1.00 0.89 H new ATOM 0 HB3 SER A 20 13.231 6.720 -6.259 1.00 0.89 H new ATOM 0 HG SER A 20 15.343 5.830 -5.882 1.00 1.45 H new ATOM 327 N ASP A 21 10.287 4.410 -5.632 1.00 0.70 N ATOM 328 CA ASP A 21 8.996 4.362 -6.246 1.00 0.73 C ATOM 329 C ASP A 21 7.963 4.991 -5.376 1.00 0.64 C ATOM 330 O ASP A 21 8.089 4.962 -4.152 1.00 0.66 O ATOM 331 CB ASP A 21 8.562 2.906 -6.481 1.00 0.87 C ATOM 332 CG ASP A 21 9.418 2.215 -7.533 1.00 1.05 C ATOM 333 OD1 ASP A 21 10.170 2.847 -8.323 1.00 1.69 O ATOM 334 OD2 ASP A 21 9.423 0.956 -7.572 1.00 1.50 O ATOM 0 H ASP A 21 10.615 3.499 -5.310 1.00 0.70 H new ATOM 0 HA ASP A 21 9.076 4.901 -7.190 1.00 0.73 H new ATOM 0 HB2 ASP A 21 8.625 2.354 -5.543 1.00 0.87 H new ATOM 0 HB3 ASP A 21 7.518 2.886 -6.793 1.00 0.87 H new ATOM 339 N THR A 22 6.961 5.638 -5.996 1.00 0.63 N ATOM 340 CA THR A 22 5.865 6.316 -5.377 1.00 0.58 C ATOM 341 C THR A 22 4.714 5.512 -4.879 1.00 0.53 C ATOM 342 O THR A 22 4.501 4.418 -5.400 1.00 0.58 O ATOM 343 CB THR A 22 5.221 7.353 -6.249 1.00 0.63 C ATOM 344 OG1 THR A 22 4.590 6.780 -7.385 1.00 0.70 O ATOM 345 CG2 THR A 22 6.293 8.292 -6.829 1.00 0.75 C ATOM 0 H THR A 22 6.915 5.690 -7.014 1.00 0.63 H new ATOM 0 HA THR A 22 6.411 6.721 -4.525 1.00 0.58 H new ATOM 0 HB THR A 22 4.497 7.867 -5.617 1.00 0.63 H new ATOM 0 HG1 THR A 22 4.182 7.489 -7.925 1.00 0.70 H new ATOM 0 HG21 THR A 22 5.817 9.042 -7.461 1.00 0.75 H new ATOM 0 HG22 THR A 22 6.822 8.787 -6.015 1.00 0.75 H new ATOM 0 HG23 THR A 22 7.001 7.714 -7.423 1.00 0.75 H new ATOM 353 N ILE A 23 3.918 5.947 -3.887 1.00 0.51 N ATOM 354 CA ILE A 23 2.761 5.215 -3.474 1.00 0.48 C ATOM 355 C ILE A 23 1.788 4.985 -4.580 1.00 0.48 C ATOM 356 O ILE A 23 1.278 3.871 -4.685 1.00 0.51 O ATOM 357 CB ILE A 23 2.146 6.021 -2.368 1.00 0.52 C ATOM 358 CG1 ILE A 23 3.053 6.037 -1.126 1.00 0.60 C ATOM 359 CG2 ILE A 23 0.764 5.582 -1.854 1.00 0.61 C ATOM 360 CD1 ILE A 23 3.610 4.685 -0.683 1.00 0.73 C ATOM 0 H ILE A 23 4.077 6.811 -3.368 1.00 0.51 H new ATOM 0 HA ILE A 23 3.044 4.215 -3.146 1.00 0.48 H new ATOM 0 HB ILE A 23 2.025 6.991 -2.851 1.00 0.52 H new ATOM 0 HG12 ILE A 23 3.891 6.706 -1.322 1.00 0.60 H new ATOM 0 HG13 ILE A 23 2.491 6.465 -0.296 1.00 0.60 H new ATOM 0 HG21 ILE A 23 0.442 6.253 -1.057 1.00 0.61 H new ATOM 0 HG22 ILE A 23 0.044 5.618 -2.671 1.00 0.61 H new ATOM 0 HG23 ILE A 23 0.826 4.564 -1.469 1.00 0.61 H new ATOM 0 HD11 ILE A 23 4.234 4.820 0.200 1.00 0.73 H new ATOM 0 HD12 ILE A 23 2.786 4.012 -0.446 1.00 0.73 H new ATOM 0 HD13 ILE A 23 4.208 4.257 -1.487 1.00 0.73 H new ATOM 372 N GLU A 24 1.618 5.972 -5.476 1.00 0.50 N ATOM 373 CA GLU A 24 0.974 5.827 -6.745 1.00 0.53 C ATOM 374 C GLU A 24 1.192 4.586 -7.541 1.00 0.50 C ATOM 375 O GLU A 24 0.250 3.921 -7.970 1.00 0.55 O ATOM 376 CB GLU A 24 0.944 7.113 -7.588 1.00 0.64 C ATOM 377 CG GLU A 24 0.240 6.913 -8.932 1.00 0.95 C ATOM 378 CD GLU A 24 0.476 8.061 -9.904 1.00 1.05 C ATOM 379 OE1 GLU A 24 1.638 8.386 -10.268 1.00 1.56 O ATOM 380 OE2 GLU A 24 -0.556 8.675 -10.286 1.00 1.62 O ATOM 0 H GLU A 24 1.947 6.922 -5.306 1.00 0.50 H new ATOM 0 HA GLU A 24 -0.044 5.642 -6.401 1.00 0.53 H new ATOM 0 HB2 GLU A 24 0.437 7.899 -7.029 1.00 0.64 H new ATOM 0 HB3 GLU A 24 1.965 7.454 -7.763 1.00 0.64 H new ATOM 0 HG2 GLU A 24 0.589 5.984 -9.384 1.00 0.95 H new ATOM 0 HG3 GLU A 24 -0.831 6.803 -8.762 1.00 0.95 H new ATOM 387 N ASN A 25 2.483 4.265 -7.741 1.00 0.51 N ATOM 388 CA ASN A 25 2.963 3.060 -8.344 1.00 0.52 C ATOM 389 C ASN A 25 2.530 1.787 -7.703 1.00 0.47 C ATOM 390 O ASN A 25 2.064 0.867 -8.372 1.00 0.53 O ATOM 391 CB ASN A 25 4.496 3.017 -8.454 1.00 0.64 C ATOM 392 CG ASN A 25 4.951 2.224 -9.671 1.00 1.23 C ATOM 393 OD1 ASN A 25 5.642 1.225 -9.473 1.00 2.13 O ATOM 394 ND2 ASN A 25 4.694 2.756 -10.896 1.00 1.57 N ATOM 0 H ASN A 25 3.241 4.889 -7.463 1.00 0.51 H new ATOM 0 HA ASN A 25 2.496 3.111 -9.327 1.00 0.52 H new ATOM 0 HB2 ASN A 25 4.885 4.033 -8.516 1.00 0.64 H new ATOM 0 HB3 ASN A 25 4.913 2.570 -7.552 1.00 0.64 H new ATOM 0 HD21 ASN A 25 5.085 2.323 -11.732 1.00 1.57 H new ATOM 0 HD22 ASN A 25 4.110 3.588 -10.978 1.00 1.57 H new ATOM 401 N VAL A 26 2.602 1.735 -6.361 1.00 0.45 N ATOM 402 CA VAL A 26 2.162 0.652 -5.536 1.00 0.44 C ATOM 403 C VAL A 26 0.717 0.310 -5.656 1.00 0.40 C ATOM 404 O VAL A 26 0.279 -0.819 -5.866 1.00 0.44 O ATOM 405 CB VAL A 26 2.586 0.972 -4.134 1.00 0.50 C ATOM 406 CG1 VAL A 26 2.032 -0.053 -3.130 1.00 0.60 C ATOM 407 CG2 VAL A 26 4.123 0.985 -4.210 1.00 0.62 C ATOM 0 H VAL A 26 2.995 2.502 -5.816 1.00 0.45 H new ATOM 0 HA VAL A 26 2.634 -0.268 -5.881 1.00 0.44 H new ATOM 0 HB VAL A 26 2.197 1.924 -3.772 1.00 0.50 H new ATOM 0 HG11 VAL A 26 2.359 0.210 -2.124 1.00 0.60 H new ATOM 0 HG12 VAL A 26 0.943 -0.049 -3.170 1.00 0.60 H new ATOM 0 HG13 VAL A 26 2.401 -1.047 -3.383 1.00 0.60 H new ATOM 0 HG21 VAL A 26 4.534 1.212 -3.226 1.00 0.62 H new ATOM 0 HG22 VAL A 26 4.479 0.008 -4.536 1.00 0.62 H new ATOM 0 HG23 VAL A 26 4.446 1.745 -4.922 1.00 0.62 H new ATOM 417 N LYS A 27 -0.112 1.369 -5.685 1.00 0.40 N ATOM 418 CA LYS A 27 -1.520 1.377 -5.935 1.00 0.41 C ATOM 419 C LYS A 27 -1.759 0.862 -7.313 1.00 0.38 C ATOM 420 O LYS A 27 -2.631 0.023 -7.534 1.00 0.42 O ATOM 421 CB LYS A 27 -2.035 2.810 -5.716 1.00 0.51 C ATOM 422 CG LYS A 27 -2.157 3.057 -4.212 1.00 0.76 C ATOM 423 CD LYS A 27 -2.883 4.403 -4.166 1.00 0.82 C ATOM 424 CE LYS A 27 -3.401 4.820 -2.788 1.00 1.22 C ATOM 425 NZ LYS A 27 -4.424 5.886 -2.867 1.00 1.11 N ATOM 0 H LYS A 27 0.241 2.311 -5.516 1.00 0.40 H new ATOM 0 HA LYS A 27 -2.069 0.726 -5.254 1.00 0.41 H new ATOM 0 HB2 LYS A 27 -1.351 3.531 -6.164 1.00 0.51 H new ATOM 0 HB3 LYS A 27 -3.002 2.943 -6.201 1.00 0.51 H new ATOM 0 HG2 LYS A 27 -2.725 2.271 -3.715 1.00 0.76 H new ATOM 0 HG3 LYS A 27 -1.182 3.103 -3.726 1.00 0.76 H new ATOM 0 HD2 LYS A 27 -2.205 5.175 -4.530 1.00 0.82 H new ATOM 0 HD3 LYS A 27 -3.725 4.367 -4.857 1.00 0.82 H new ATOM 0 HE2 LYS A 27 -3.824 3.951 -2.284 1.00 1.22 H new ATOM 0 HE3 LYS A 27 -2.566 5.166 -2.179 1.00 1.22 H new ATOM 0 HZ1 LYS A 27 -5.033 5.846 -2.025 1.00 1.11 H new ATOM 0 HZ2 LYS A 27 -3.956 6.814 -2.912 1.00 1.11 H new ATOM 0 HZ3 LYS A 27 -5.003 5.749 -3.720 1.00 1.11 H new ATOM 439 N ALA A 28 -1.009 1.314 -8.333 1.00 0.39 N ATOM 440 CA ALA A 28 -1.077 0.750 -9.646 1.00 0.39 C ATOM 441 C ALA A 28 -0.735 -0.689 -9.823 1.00 0.36 C ATOM 442 O ALA A 28 -1.248 -1.413 -10.675 1.00 0.42 O ATOM 443 CB ALA A 28 -0.259 1.699 -10.538 1.00 0.51 C ATOM 0 H ALA A 28 -0.345 2.083 -8.246 1.00 0.39 H new ATOM 0 HA ALA A 28 -2.128 0.691 -9.930 1.00 0.39 H new ATOM 0 HB1 ALA A 28 -0.266 1.330 -11.564 1.00 0.51 H new ATOM 0 HB2 ALA A 28 -0.699 2.696 -10.508 1.00 0.51 H new ATOM 0 HB3 ALA A 28 0.768 1.744 -10.175 1.00 0.51 H new ATOM 449 N LYS A 29 0.165 -1.272 -9.011 1.00 0.39 N ATOM 450 CA LYS A 29 0.443 -2.675 -9.002 1.00 0.43 C ATOM 451 C LYS A 29 -0.630 -3.317 -8.192 1.00 0.44 C ATOM 452 O LYS A 29 -0.919 -4.492 -8.415 1.00 0.54 O ATOM 453 CB LYS A 29 1.851 -2.857 -8.410 1.00 0.54 C ATOM 454 CG LYS A 29 3.040 -2.386 -9.250 1.00 0.65 C ATOM 455 CD LYS A 29 4.305 -2.466 -8.394 1.00 1.08 C ATOM 456 CE LYS A 29 5.693 -2.567 -9.031 1.00 1.24 C ATOM 457 NZ LYS A 29 6.038 -1.394 -9.865 1.00 1.44 N ATOM 0 H LYS A 29 0.720 -0.747 -8.335 1.00 0.39 H new ATOM 0 HA LYS A 29 0.442 -3.137 -9.989 1.00 0.43 H new ATOM 0 HB2 LYS A 29 1.885 -2.331 -7.456 1.00 0.54 H new ATOM 0 HB3 LYS A 29 1.990 -3.916 -8.195 1.00 0.54 H new ATOM 0 HG2 LYS A 29 3.145 -3.008 -10.139 1.00 0.65 H new ATOM 0 HG3 LYS A 29 2.879 -1.364 -9.593 1.00 0.65 H new ATOM 0 HD2 LYS A 29 4.312 -1.583 -7.755 1.00 1.08 H new ATOM 0 HD3 LYS A 29 4.192 -3.331 -7.741 1.00 1.08 H new ATOM 0 HE2 LYS A 29 6.440 -2.678 -8.245 1.00 1.24 H new ATOM 0 HE3 LYS A 29 5.740 -3.467 -9.644 1.00 1.24 H new ATOM 0 HZ1 LYS A 29 7.019 -1.482 -10.199 1.00 1.44 H new ATOM 0 HZ2 LYS A 29 5.397 -1.349 -10.683 1.00 1.44 H new ATOM 0 HZ3 LYS A 29 5.941 -0.526 -9.300 1.00 1.44 H new ATOM 471 N ILE A 30 -1.283 -2.720 -7.178 1.00 0.41 N ATOM 472 CA ILE A 30 -2.386 -3.302 -6.479 1.00 0.44 C ATOM 473 C ILE A 30 -3.633 -3.327 -7.295 1.00 0.45 C ATOM 474 O ILE A 30 -4.463 -4.235 -7.310 1.00 0.56 O ATOM 475 CB ILE A 30 -2.596 -2.726 -5.110 1.00 0.45 C ATOM 476 CG1 ILE A 30 -1.402 -3.142 -4.232 1.00 0.52 C ATOM 477 CG2 ILE A 30 -3.907 -3.250 -4.499 1.00 0.56 C ATOM 478 CD1 ILE A 30 -1.493 -2.372 -2.916 1.00 1.32 C ATOM 0 H ILE A 30 -1.032 -1.794 -6.832 1.00 0.41 H new ATOM 0 HA ILE A 30 -2.110 -4.343 -6.313 1.00 0.44 H new ATOM 0 HB ILE A 30 -2.665 -1.640 -5.170 1.00 0.45 H new ATOM 0 HG12 ILE A 30 -1.421 -4.216 -4.047 1.00 0.52 H new ATOM 0 HG13 ILE A 30 -0.462 -2.922 -4.738 1.00 0.52 H new ATOM 0 HG21 ILE A 30 -4.042 -2.821 -3.506 1.00 0.56 H new ATOM 0 HG22 ILE A 30 -4.745 -2.964 -5.135 1.00 0.56 H new ATOM 0 HG23 ILE A 30 -3.864 -4.336 -4.422 1.00 0.56 H new ATOM 0 HD11 ILE A 30 -0.657 -2.649 -2.274 1.00 1.32 H new ATOM 0 HD12 ILE A 30 -1.457 -1.301 -3.118 1.00 1.32 H new ATOM 0 HD13 ILE A 30 -2.430 -2.616 -2.416 1.00 1.32 H new ATOM 490 N GLN A 31 -3.838 -2.302 -8.140 1.00 0.41 N ATOM 491 CA GLN A 31 -4.726 -2.213 -9.258 1.00 0.48 C ATOM 492 C GLN A 31 -4.570 -3.343 -10.215 1.00 0.52 C ATOM 493 O GLN A 31 -5.571 -3.934 -10.615 1.00 0.66 O ATOM 494 CB GLN A 31 -4.690 -0.831 -9.932 1.00 0.52 C ATOM 495 CG GLN A 31 -5.833 -0.596 -10.923 1.00 0.70 C ATOM 496 CD GLN A 31 -5.772 0.835 -11.439 1.00 0.97 C ATOM 497 OE1 GLN A 31 -5.050 1.784 -11.139 1.00 1.70 O ATOM 498 NE2 GLN A 31 -6.659 1.036 -12.451 1.00 1.43 N ATOM 0 H GLN A 31 -3.317 -1.433 -8.023 1.00 0.41 H new ATOM 0 HA GLN A 31 -5.733 -2.317 -8.855 1.00 0.48 H new ATOM 0 HB2 GLN A 31 -4.725 -0.061 -9.162 1.00 0.52 H new ATOM 0 HB3 GLN A 31 -3.740 -0.716 -10.454 1.00 0.52 H new ATOM 0 HG2 GLN A 31 -5.758 -1.297 -11.754 1.00 0.70 H new ATOM 0 HG3 GLN A 31 -6.792 -0.778 -10.438 1.00 0.70 H new ATOM 0 HE21 GLN A 31 -7.282 0.282 -12.740 1.00 1.43 H new ATOM 0 HE22 GLN A 31 -6.701 1.941 -12.920 1.00 1.43 H new ATOM 507 N ASP A 32 -3.335 -3.640 -10.661 1.00 0.50 N ATOM 508 CA ASP A 32 -2.923 -4.764 -11.441 1.00 0.60 C ATOM 509 C ASP A 32 -3.313 -6.082 -10.866 1.00 0.65 C ATOM 510 O ASP A 32 -3.813 -7.015 -11.493 1.00 0.81 O ATOM 511 CB ASP A 32 -1.424 -4.587 -11.738 1.00 0.67 C ATOM 512 CG ASP A 32 -0.850 -5.650 -12.662 1.00 0.91 C ATOM 513 OD1 ASP A 32 -1.266 -5.689 -13.851 1.00 1.51 O ATOM 514 OD2 ASP A 32 0.012 -6.477 -12.262 1.00 1.55 O ATOM 0 H ASP A 32 -2.547 -3.027 -10.451 1.00 0.50 H new ATOM 0 HA ASP A 32 -3.466 -4.786 -12.386 1.00 0.60 H new ATOM 0 HB2 ASP A 32 -1.266 -3.606 -12.186 1.00 0.67 H new ATOM 0 HB3 ASP A 32 -0.873 -4.601 -10.798 1.00 0.67 H new ATOM 519 N LYS A 33 -3.099 -6.248 -9.548 1.00 0.62 N ATOM 520 CA LYS A 33 -3.285 -7.441 -8.783 1.00 0.73 C ATOM 521 C LYS A 33 -4.733 -7.732 -8.581 1.00 0.69 C ATOM 522 O LYS A 33 -5.251 -8.718 -9.101 1.00 0.83 O ATOM 523 CB LYS A 33 -2.537 -7.320 -7.444 1.00 0.85 C ATOM 524 CG LYS A 33 -1.038 -7.581 -7.602 1.00 1.31 C ATOM 525 CD LYS A 33 -0.580 -9.041 -7.611 1.00 1.71 C ATOM 526 CE LYS A 33 0.916 -9.360 -7.618 1.00 2.26 C ATOM 527 NZ LYS A 33 1.516 -9.062 -8.938 1.00 2.62 N ATOM 0 H LYS A 33 -2.766 -5.477 -8.969 1.00 0.62 H new ATOM 0 HA LYS A 33 -2.868 -8.283 -9.335 1.00 0.73 H new ATOM 0 HB2 LYS A 33 -2.690 -6.323 -7.031 1.00 0.85 H new ATOM 0 HB3 LYS A 33 -2.955 -8.029 -6.729 1.00 0.85 H new ATOM 0 HG2 LYS A 33 -0.711 -7.118 -8.533 1.00 1.31 H new ATOM 0 HG3 LYS A 33 -0.519 -7.069 -6.792 1.00 1.31 H new ATOM 0 HD2 LYS A 33 -1.013 -9.525 -6.736 1.00 1.71 H new ATOM 0 HD3 LYS A 33 -1.020 -9.516 -8.488 1.00 1.71 H new ATOM 0 HE2 LYS A 33 1.419 -8.778 -6.846 1.00 2.26 H new ATOM 0 HE3 LYS A 33 1.068 -10.411 -7.374 1.00 2.26 H new ATOM 0 HZ1 LYS A 33 2.531 -9.287 -8.917 1.00 2.62 H new ATOM 0 HZ2 LYS A 33 1.049 -9.636 -9.669 1.00 2.62 H new ATOM 0 HZ3 LYS A 33 1.389 -8.053 -9.157 1.00 2.62 H new ATOM 541 N GLU A 34 -5.431 -6.922 -7.765 1.00 0.63 N ATOM 542 CA GLU A 34 -6.721 -7.138 -7.189 1.00 0.67 C ATOM 543 C GLU A 34 -7.790 -6.546 -8.040 1.00 0.69 C ATOM 544 O GLU A 34 -8.828 -7.165 -8.273 1.00 0.95 O ATOM 545 CB GLU A 34 -6.784 -6.568 -5.762 1.00 0.73 C ATOM 546 CG GLU A 34 -6.107 -7.498 -4.753 1.00 0.83 C ATOM 547 CD GLU A 34 -6.726 -8.885 -4.660 1.00 0.95 C ATOM 548 OE1 GLU A 34 -7.930 -8.905 -4.288 1.00 1.37 O ATOM 549 OE2 GLU A 34 -6.027 -9.860 -5.046 1.00 1.48 O ATOM 0 H GLU A 34 -5.047 -6.021 -7.481 1.00 0.63 H new ATOM 0 HA GLU A 34 -6.889 -8.214 -7.134 1.00 0.67 H new ATOM 0 HB2 GLU A 34 -6.301 -5.591 -5.738 1.00 0.73 H new ATOM 0 HB3 GLU A 34 -7.825 -6.416 -5.476 1.00 0.73 H new ATOM 0 HG2 GLU A 34 -5.055 -7.600 -5.021 1.00 0.83 H new ATOM 0 HG3 GLU A 34 -6.141 -7.032 -3.768 1.00 0.83 H new ATOM 556 N GLY A 35 -7.571 -5.318 -8.544 1.00 0.63 N ATOM 557 CA GLY A 35 -8.482 -4.570 -9.353 1.00 0.68 C ATOM 558 C GLY A 35 -9.349 -3.618 -8.602 1.00 0.76 C ATOM 559 O GLY A 35 -10.568 -3.653 -8.758 1.00 1.12 O ATOM 0 H GLY A 35 -6.700 -4.816 -8.374 1.00 0.63 H new ATOM 0 HA2 GLY A 35 -7.912 -4.012 -10.096 1.00 0.68 H new ATOM 0 HA3 GLY A 35 -9.119 -5.267 -9.898 1.00 0.68 H new ATOM 563 N ILE A 36 -8.746 -2.778 -7.742 1.00 0.70 N ATOM 564 CA ILE A 36 -9.462 -1.872 -6.899 1.00 0.76 C ATOM 565 C ILE A 36 -8.910 -0.599 -7.442 1.00 0.71 C ATOM 566 O ILE A 36 -7.709 -0.604 -7.708 1.00 0.73 O ATOM 567 CB ILE A 36 -9.062 -2.013 -5.460 1.00 0.88 C ATOM 568 CG1 ILE A 36 -9.344 -3.443 -4.969 1.00 0.91 C ATOM 569 CG2 ILE A 36 -9.816 -0.995 -4.588 1.00 1.55 C ATOM 570 CD1 ILE A 36 -9.077 -3.753 -3.496 1.00 1.16 C ATOM 0 H ILE A 36 -7.733 -2.728 -7.630 1.00 0.70 H new ATOM 0 HA ILE A 36 -10.545 -1.993 -6.904 1.00 0.76 H new ATOM 0 HB ILE A 36 -7.993 -1.815 -5.377 1.00 0.88 H new ATOM 0 HG12 ILE A 36 -10.390 -3.668 -5.175 1.00 0.91 H new ATOM 0 HG13 ILE A 36 -8.746 -4.128 -5.570 1.00 0.91 H new ATOM 0 HG21 ILE A 36 -9.513 -1.112 -3.548 1.00 1.55 H new ATOM 0 HG22 ILE A 36 -9.581 0.015 -4.923 1.00 1.55 H new ATOM 0 HG23 ILE A 36 -10.889 -1.166 -4.675 1.00 1.55 H new ATOM 0 HD11 ILE A 36 -9.320 -4.796 -3.294 1.00 1.16 H new ATOM 0 HD12 ILE A 36 -8.025 -3.576 -3.272 1.00 1.16 H new ATOM 0 HD13 ILE A 36 -9.695 -3.109 -2.871 1.00 1.16 H new ATOM 582 N PRO A 37 -9.622 0.465 -7.672 1.00 0.75 N ATOM 583 CA PRO A 37 -9.081 1.719 -8.109 1.00 0.79 C ATOM 584 C PRO A 37 -8.182 2.410 -7.141 1.00 0.75 C ATOM 585 O PRO A 37 -8.421 2.325 -5.938 1.00 0.75 O ATOM 586 CB PRO A 37 -10.311 2.607 -8.294 1.00 0.95 C ATOM 587 CG PRO A 37 -11.389 1.598 -8.719 1.00 1.02 C ATOM 588 CD PRO A 37 -11.058 0.356 -7.876 1.00 0.85 C ATOM 0 HA PRO A 37 -8.467 1.539 -8.992 1.00 0.79 H new ATOM 0 HB2 PRO A 37 -10.580 3.124 -7.373 1.00 0.95 H new ATOM 0 HB3 PRO A 37 -10.149 3.372 -9.054 1.00 0.95 H new ATOM 0 HG2 PRO A 37 -12.393 1.970 -8.512 1.00 1.02 H new ATOM 0 HG3 PRO A 37 -11.342 1.384 -9.787 1.00 1.02 H new ATOM 0 HD2 PRO A 37 -11.600 0.355 -6.930 1.00 0.85 H new ATOM 0 HD3 PRO A 37 -11.322 -0.565 -8.395 1.00 0.85 H new ATOM 596 N PRO A 38 -7.268 3.252 -7.525 1.00 0.81 N ATOM 597 CA PRO A 38 -6.345 3.816 -6.583 1.00 0.85 C ATOM 598 C PRO A 38 -6.873 4.853 -5.653 1.00 0.89 C ATOM 599 O PRO A 38 -6.093 5.164 -4.754 1.00 0.99 O ATOM 600 CB PRO A 38 -5.259 4.435 -7.459 1.00 1.01 C ATOM 601 CG PRO A 38 -5.893 4.742 -8.825 1.00 1.25 C ATOM 602 CD PRO A 38 -6.899 3.582 -8.893 1.00 0.98 C ATOM 0 HA PRO A 38 -6.025 3.024 -5.906 1.00 0.85 H new ATOM 0 HB2 PRO A 38 -4.870 5.345 -7.003 1.00 1.01 H new ATOM 0 HB3 PRO A 38 -4.419 3.750 -7.571 1.00 1.01 H new ATOM 0 HG2 PRO A 38 -6.375 5.719 -8.855 1.00 1.25 H new ATOM 0 HG3 PRO A 38 -5.169 4.719 -9.639 1.00 1.25 H new ATOM 0 HD2 PRO A 38 -7.778 3.868 -9.470 1.00 0.98 H new ATOM 0 HD3 PRO A 38 -6.458 2.719 -9.391 1.00 0.98 H new ATOM 610 N ASP A 39 -8.096 5.370 -5.872 1.00 0.96 N ATOM 611 CA ASP A 39 -8.793 6.203 -4.942 1.00 1.11 C ATOM 612 C ASP A 39 -9.274 5.495 -3.722 1.00 1.00 C ATOM 613 O ASP A 39 -8.983 5.916 -2.604 1.00 1.14 O ATOM 614 CB ASP A 39 -9.891 6.829 -5.818 1.00 1.39 C ATOM 615 CG ASP A 39 -10.330 8.142 -5.186 1.00 1.73 C ATOM 616 OD1 ASP A 39 -11.293 8.231 -4.379 1.00 2.23 O ATOM 617 OD2 ASP A 39 -9.714 9.106 -5.716 1.00 2.25 O ATOM 0 H ASP A 39 -8.619 5.201 -6.731 1.00 0.96 H new ATOM 0 HA ASP A 39 -8.157 6.956 -4.477 1.00 1.11 H new ATOM 0 HB2 ASP A 39 -9.517 7.002 -6.827 1.00 1.39 H new ATOM 0 HB3 ASP A 39 -10.739 6.149 -5.905 1.00 1.39 H new ATOM 622 N GLN A 40 -9.971 4.364 -3.931 1.00 0.87 N ATOM 623 CA GLN A 40 -10.623 3.535 -2.964 1.00 0.84 C ATOM 624 C GLN A 40 -9.561 3.052 -2.037 1.00 0.67 C ATOM 625 O GLN A 40 -9.876 2.755 -0.887 1.00 0.80 O ATOM 626 CB GLN A 40 -11.370 2.321 -3.541 1.00 0.95 C ATOM 627 CG GLN A 40 -12.627 2.636 -4.353 1.00 1.32 C ATOM 628 CD GLN A 40 -13.444 1.383 -4.636 1.00 1.48 C ATOM 629 OE1 GLN A 40 -13.008 0.271 -4.343 1.00 1.70 O ATOM 630 NE2 GLN A 40 -14.642 1.592 -5.244 1.00 2.02 N ATOM 0 H GLN A 40 -10.089 3.994 -4.874 1.00 0.87 H new ATOM 0 HA GLN A 40 -11.392 4.137 -2.481 1.00 0.84 H new ATOM 0 HB2 GLN A 40 -10.681 1.763 -4.175 1.00 0.95 H new ATOM 0 HB3 GLN A 40 -11.648 1.664 -2.717 1.00 0.95 H new ATOM 0 HG2 GLN A 40 -13.240 3.355 -3.810 1.00 1.32 H new ATOM 0 HG3 GLN A 40 -12.343 3.106 -5.295 1.00 1.32 H new ATOM 0 HE21 GLN A 40 -14.945 2.542 -5.460 1.00 2.02 H new ATOM 0 HE22 GLN A 40 -15.237 0.799 -5.484 1.00 2.02 H new ATOM 639 N GLN A 41 -8.311 2.799 -2.466 1.00 0.56 N ATOM 640 CA GLN A 41 -7.329 2.158 -1.647 1.00 0.51 C ATOM 641 C GLN A 41 -6.874 3.151 -0.634 1.00 0.49 C ATOM 642 O GLN A 41 -6.535 4.237 -1.101 1.00 0.65 O ATOM 643 CB GLN A 41 -6.087 1.635 -2.388 1.00 0.67 C ATOM 644 CG GLN A 41 -6.411 0.612 -3.478 1.00 0.69 C ATOM 645 CD GLN A 41 -5.151 0.281 -4.266 1.00 0.56 C ATOM 646 OE1 GLN A 41 -4.117 0.170 -3.607 1.00 0.66 O ATOM 647 NE2 GLN A 41 -5.200 0.185 -5.621 1.00 0.61 N ATOM 0 H GLN A 41 -7.976 3.044 -3.398 1.00 0.56 H new ATOM 0 HA GLN A 41 -7.813 1.279 -1.222 1.00 0.51 H new ATOM 0 HB2 GLN A 41 -5.560 2.477 -2.837 1.00 0.67 H new ATOM 0 HB3 GLN A 41 -5.407 1.182 -1.666 1.00 0.67 H new ATOM 0 HG2 GLN A 41 -6.819 -0.294 -3.030 1.00 0.69 H new ATOM 0 HG3 GLN A 41 -7.175 1.009 -4.146 1.00 0.69 H new ATOM 0 HE21 GLN A 41 -6.091 0.287 -6.108 1.00 0.61 H new ATOM 0 HE22 GLN A 41 -4.346 0.011 -6.151 1.00 0.61 H new ATOM 656 N ARG A 42 -6.887 2.794 0.663 1.00 0.47 N ATOM 657 CA ARG A 42 -6.231 3.540 1.690 1.00 0.55 C ATOM 658 C ARG A 42 -5.105 2.677 2.145 1.00 0.46 C ATOM 659 O ARG A 42 -5.334 1.654 2.789 1.00 0.52 O ATOM 660 CB ARG A 42 -7.104 3.745 2.940 1.00 0.73 C ATOM 661 CG ARG A 42 -8.460 4.410 2.697 1.00 1.04 C ATOM 662 CD ARG A 42 -9.393 4.293 3.904 1.00 1.28 C ATOM 663 NE ARG A 42 -8.771 4.870 5.129 1.00 1.69 N ATOM 664 CZ ARG A 42 -8.983 4.521 6.432 1.00 2.19 C ATOM 665 NH1 ARG A 42 -10.073 3.795 6.813 1.00 2.34 N ATOM 666 NH2 ARG A 42 -8.182 5.118 7.364 1.00 2.78 N ATOM 0 H ARG A 42 -7.368 1.963 1.006 1.00 0.47 H new ATOM 0 HA ARG A 42 -5.958 4.516 1.288 1.00 0.55 H new ATOM 0 HB2 ARG A 42 -7.274 2.774 3.406 1.00 0.73 H new ATOM 0 HB3 ARG A 42 -6.546 4.349 3.656 1.00 0.73 H new ATOM 0 HG2 ARG A 42 -8.308 5.463 2.460 1.00 1.04 H new ATOM 0 HG3 ARG A 42 -8.935 3.953 1.829 1.00 1.04 H new ATOM 0 HD2 ARG A 42 -10.330 4.808 3.693 1.00 1.28 H new ATOM 0 HD3 ARG A 42 -9.637 3.245 4.077 1.00 1.28 H new ATOM 0 HE ARG A 42 -8.100 5.623 4.974 1.00 1.69 H new ATOM 0 HH11 ARG A 42 -10.757 3.498 6.117 1.00 2.34 H new ATOM 0 HH12 ARG A 42 -10.205 3.549 7.794 1.00 2.34 H new ATOM 0 HH21 ARG A 42 -7.470 5.787 7.071 1.00 2.78 H new ATOM 0 HH22 ARG A 42 -8.296 4.895 8.353 1.00 2.78 H new ATOM 680 N LEU A 43 -3.860 3.135 1.927 1.00 0.46 N ATOM 681 CA LEU A 43 -2.728 2.445 2.462 1.00 0.42 C ATOM 682 C LEU A 43 -2.256 3.044 3.741 1.00 0.43 C ATOM 683 O LEU A 43 -1.962 4.238 3.785 1.00 0.55 O ATOM 684 CB LEU A 43 -1.586 2.442 1.431 1.00 0.55 C ATOM 685 CG LEU A 43 -1.802 1.715 0.094 1.00 0.65 C ATOM 686 CD1 LEU A 43 -0.733 2.105 -0.940 1.00 1.17 C ATOM 687 CD2 LEU A 43 -1.972 0.202 0.318 1.00 1.12 C ATOM 0 H LEU A 43 -3.638 3.972 1.388 1.00 0.46 H new ATOM 0 HA LEU A 43 -3.038 1.422 2.677 1.00 0.42 H new ATOM 0 HB2 LEU A 43 -1.340 3.480 1.207 1.00 0.55 H new ATOM 0 HB3 LEU A 43 -0.710 2.003 1.909 1.00 0.55 H new ATOM 0 HG LEU A 43 -2.741 2.047 -0.350 1.00 0.65 H new ATOM 0 HD11 LEU A 43 -0.917 1.572 -1.873 1.00 1.17 H new ATOM 0 HD12 LEU A 43 -0.777 3.179 -1.121 1.00 1.17 H new ATOM 0 HD13 LEU A 43 0.254 1.841 -0.560 1.00 1.17 H new ATOM 0 HD21 LEU A 43 -2.124 -0.293 -0.641 1.00 1.12 H new ATOM 0 HD22 LEU A 43 -1.077 -0.198 0.795 1.00 1.12 H new ATOM 0 HD23 LEU A 43 -2.836 0.024 0.959 1.00 1.12 H new ATOM 699 N ILE A 44 -2.060 2.245 4.804 1.00 0.42 N ATOM 700 CA ILE A 44 -1.531 2.595 6.086 1.00 0.46 C ATOM 701 C ILE A 44 -0.235 1.925 6.392 1.00 0.42 C ATOM 702 O ILE A 44 -0.019 0.735 6.171 1.00 0.53 O ATOM 703 CB ILE A 44 -2.519 2.409 7.199 1.00 0.58 C ATOM 704 CG1 ILE A 44 -3.581 3.515 7.068 1.00 1.05 C ATOM 705 CG2 ILE A 44 -1.976 2.388 8.638 1.00 1.38 C ATOM 706 CD1 ILE A 44 -4.878 3.232 7.825 1.00 1.27 C ATOM 0 H ILE A 44 -2.297 1.254 4.759 1.00 0.42 H new ATOM 0 HA ILE A 44 -1.323 3.663 6.019 1.00 0.46 H new ATOM 0 HB ILE A 44 -2.910 1.400 7.067 1.00 0.58 H new ATOM 0 HG12 ILE A 44 -3.159 4.453 7.430 1.00 1.05 H new ATOM 0 HG13 ILE A 44 -3.813 3.657 6.013 1.00 1.05 H new ATOM 0 HG21 ILE A 44 -2.801 2.247 9.336 1.00 1.38 H new ATOM 0 HG22 ILE A 44 -1.264 1.569 8.746 1.00 1.38 H new ATOM 0 HG23 ILE A 44 -1.477 3.333 8.852 1.00 1.38 H new ATOM 0 HD11 ILE A 44 -5.572 4.060 7.680 1.00 1.27 H new ATOM 0 HD12 ILE A 44 -5.326 2.313 7.448 1.00 1.27 H new ATOM 0 HD13 ILE A 44 -4.662 3.121 8.888 1.00 1.27 H new ATOM 718 N PHE A 45 0.711 2.668 6.992 1.00 0.42 N ATOM 719 CA PHE A 45 1.950 2.167 7.502 1.00 0.46 C ATOM 720 C PHE A 45 2.202 2.548 8.920 1.00 0.68 C ATOM 721 O PHE A 45 2.734 3.616 9.220 1.00 1.50 O ATOM 722 CB PHE A 45 3.070 2.715 6.601 1.00 0.56 C ATOM 723 CG PHE A 45 4.463 2.289 6.915 1.00 0.64 C ATOM 724 CD1 PHE A 45 4.667 0.943 7.105 1.00 1.08 C ATOM 725 CD2 PHE A 45 5.506 3.177 7.041 1.00 1.19 C ATOM 726 CE1 PHE A 45 5.910 0.466 7.449 1.00 1.20 C ATOM 727 CE2 PHE A 45 6.732 2.689 7.427 1.00 1.33 C ATOM 728 CZ PHE A 45 6.970 1.339 7.534 1.00 1.02 C ATOM 0 H PHE A 45 0.606 3.673 7.129 1.00 0.42 H new ATOM 0 HA PHE A 45 1.915 1.078 7.491 1.00 0.46 H new ATOM 0 HB2 PHE A 45 2.851 2.424 5.574 1.00 0.56 H new ATOM 0 HB3 PHE A 45 3.032 3.804 6.639 1.00 0.56 H new ATOM 0 HD1 PHE A 45 3.844 0.254 6.983 1.00 1.08 H new ATOM 0 HD2 PHE A 45 5.366 4.229 6.842 1.00 1.19 H new ATOM 0 HE1 PHE A 45 6.053 -0.585 7.651 1.00 1.20 H new ATOM 0 HE2 PHE A 45 7.528 3.383 7.652 1.00 1.33 H new ATOM 0 HZ PHE A 45 7.974 0.969 7.683 1.00 1.02 H new ATOM 738 N ALA A 46 1.707 1.731 9.867 1.00 0.81 N ATOM 739 CA ALA A 46 1.750 1.938 11.281 1.00 0.96 C ATOM 740 C ALA A 46 0.591 2.789 11.668 1.00 0.97 C ATOM 741 O ALA A 46 -0.377 2.296 12.246 1.00 1.21 O ATOM 742 CB ALA A 46 2.955 2.484 12.064 1.00 1.20 C ATOM 0 H ALA A 46 1.240 0.857 9.623 1.00 0.81 H new ATOM 0 HA ALA A 46 1.783 0.889 11.576 1.00 0.96 H new ATOM 0 HB1 ALA A 46 2.707 2.537 13.124 1.00 1.20 H new ATOM 0 HB2 ALA A 46 3.810 1.822 11.924 1.00 1.20 H new ATOM 0 HB3 ALA A 46 3.204 3.481 11.700 1.00 1.20 H new ATOM 748 N GLY A 47 0.624 4.098 11.359 1.00 0.99 N ATOM 749 CA GLY A 47 -0.407 5.022 11.719 1.00 1.10 C ATOM 750 C GLY A 47 -0.627 5.981 10.599 1.00 1.03 C ATOM 751 O GLY A 47 -1.693 6.580 10.467 1.00 1.30 O ATOM 0 H GLY A 47 1.392 4.527 10.843 1.00 0.99 H new ATOM 0 HA2 GLY A 47 -1.330 4.486 11.940 1.00 1.10 H new ATOM 0 HA3 GLY A 47 -0.127 5.561 12.624 1.00 1.10 H new ATOM 755 N LYS A 48 0.375 6.135 9.717 1.00 0.98 N ATOM 756 CA LYS A 48 0.360 7.022 8.596 1.00 1.05 C ATOM 757 C LYS A 48 -0.407 6.404 7.477 1.00 0.84 C ATOM 758 O LYS A 48 -0.124 5.262 7.120 1.00 0.81 O ATOM 759 CB LYS A 48 1.774 7.411 8.132 1.00 1.42 C ATOM 760 CG LYS A 48 2.612 7.969 9.284 1.00 1.61 C ATOM 761 CD LYS A 48 3.986 8.362 8.738 1.00 1.87 C ATOM 762 CE LYS A 48 4.811 9.082 9.807 1.00 2.22 C ATOM 763 NZ LYS A 48 6.153 9.374 9.255 1.00 2.55 N ATOM 0 H LYS A 48 1.246 5.610 9.791 1.00 0.98 H new ATOM 0 HA LYS A 48 -0.129 7.943 8.912 1.00 1.05 H new ATOM 0 HB2 LYS A 48 2.272 6.538 7.709 1.00 1.42 H new ATOM 0 HB3 LYS A 48 1.705 8.155 7.338 1.00 1.42 H new ATOM 0 HG2 LYS A 48 2.119 8.834 9.727 1.00 1.61 H new ATOM 0 HG3 LYS A 48 2.717 7.223 10.072 1.00 1.61 H new ATOM 0 HD2 LYS A 48 4.517 7.471 8.402 1.00 1.87 H new ATOM 0 HD3 LYS A 48 3.865 9.009 7.869 1.00 1.87 H new ATOM 0 HE2 LYS A 48 4.317 10.006 10.107 1.00 2.22 H new ATOM 0 HE3 LYS A 48 4.896 8.462 10.699 1.00 2.22 H new ATOM 0 HZ1 LYS A 48 6.724 9.864 9.973 1.00 2.55 H new ATOM 0 HZ2 LYS A 48 6.620 8.484 8.989 1.00 2.55 H new ATOM 0 HZ3 LYS A 48 6.059 9.980 8.415 1.00 2.55 H new ATOM 777 N GLN A 49 -1.380 7.160 6.936 1.00 0.84 N ATOM 778 CA GLN A 49 -2.139 6.922 5.747 1.00 0.80 C ATOM 779 C GLN A 49 -1.280 7.537 4.697 1.00 0.72 C ATOM 780 O GLN A 49 -0.944 8.717 4.789 1.00 0.83 O ATOM 781 CB GLN A 49 -3.623 7.321 5.818 1.00 1.03 C ATOM 782 CG GLN A 49 -4.287 6.778 4.551 1.00 1.67 C ATOM 783 CD GLN A 49 -5.807 6.823 4.622 1.00 1.92 C ATOM 784 OE1 GLN A 49 -6.459 6.336 5.545 1.00 2.24 O ATOM 785 NE2 GLN A 49 -6.440 7.521 3.641 1.00 2.48 N ATOM 0 H GLN A 49 -1.663 8.032 7.383 1.00 0.84 H new ATOM 0 HA GLN A 49 -2.318 5.869 5.531 1.00 0.80 H new ATOM 0 HB2 GLN A 49 -4.093 6.905 6.709 1.00 1.03 H new ATOM 0 HB3 GLN A 49 -3.730 8.404 5.877 1.00 1.03 H new ATOM 0 HG2 GLN A 49 -3.950 7.357 3.692 1.00 1.67 H new ATOM 0 HG3 GLN A 49 -3.965 5.749 4.388 1.00 1.67 H new ATOM 0 HE21 GLN A 49 -5.902 7.926 2.875 1.00 2.48 H new ATOM 0 HE22 GLN A 49 -7.453 7.640 3.672 1.00 2.48 H new ATOM 794 N LEU A 50 -0.930 6.786 3.636 1.00 0.69 N ATOM 795 CA LEU A 50 0.133 7.140 2.748 1.00 0.66 C ATOM 796 C LEU A 50 -0.360 7.993 1.630 1.00 0.72 C ATOM 797 O LEU A 50 -1.345 7.702 0.953 1.00 0.90 O ATOM 798 CB LEU A 50 0.974 5.955 2.244 1.00 0.65 C ATOM 799 CG LEU A 50 1.451 4.936 3.292 1.00 0.64 C ATOM 800 CD1 LEU A 50 2.204 3.849 2.507 1.00 0.77 C ATOM 801 CD2 LEU A 50 2.320 5.635 4.351 1.00 0.74 C ATOM 0 H LEU A 50 -1.397 5.913 3.390 1.00 0.69 H new ATOM 0 HA LEU A 50 0.827 7.727 3.349 1.00 0.66 H new ATOM 0 HB2 LEU A 50 0.390 5.421 1.495 1.00 0.65 H new ATOM 0 HB3 LEU A 50 1.852 6.355 1.738 1.00 0.65 H new ATOM 0 HG LEU A 50 0.630 4.483 3.847 1.00 0.64 H new ATOM 0 HD11 LEU A 50 2.571 3.090 3.198 1.00 0.77 H new ATOM 0 HD12 LEU A 50 1.529 3.388 1.786 1.00 0.77 H new ATOM 0 HD13 LEU A 50 3.046 4.298 1.980 1.00 0.77 H new ATOM 0 HD21 LEU A 50 2.653 4.905 5.089 1.00 0.74 H new ATOM 0 HD22 LEU A 50 3.188 6.086 3.870 1.00 0.74 H new ATOM 0 HD23 LEU A 50 1.736 6.411 4.846 1.00 0.74 H new ATOM 813 N GLU A 51 0.257 9.163 1.383 1.00 0.70 N ATOM 814 CA GLU A 51 -0.086 9.966 0.250 1.00 0.76 C ATOM 815 C GLU A 51 0.455 9.501 -1.058 1.00 0.77 C ATOM 816 O GLU A 51 1.615 9.108 -1.171 1.00 1.23 O ATOM 817 CB GLU A 51 0.323 11.419 0.538 1.00 0.88 C ATOM 818 CG GLU A 51 -0.216 12.474 -0.430 1.00 1.35 C ATOM 819 CD GLU A 51 0.386 13.861 -0.256 1.00 1.46 C ATOM 820 OE1 GLU A 51 0.129 14.482 0.809 1.00 1.94 O ATOM 821 OE2 GLU A 51 1.102 14.335 -1.178 1.00 1.89 O ATOM 0 H GLU A 51 0.995 9.553 1.969 1.00 0.70 H new ATOM 0 HA GLU A 51 -1.165 9.877 0.124 1.00 0.76 H new ATOM 0 HB2 GLU A 51 -0.008 11.676 1.544 1.00 0.88 H new ATOM 0 HB3 GLU A 51 1.412 11.476 0.536 1.00 0.88 H new ATOM 0 HG2 GLU A 51 -0.033 12.138 -1.451 1.00 1.35 H new ATOM 0 HG3 GLU A 51 -1.297 12.543 -0.306 1.00 1.35 H new ATOM 828 N ASP A 52 -0.318 9.623 -2.152 1.00 0.66 N ATOM 829 CA ASP A 52 -0.188 9.133 -3.489 1.00 0.65 C ATOM 830 C ASP A 52 1.065 9.524 -4.194 1.00 0.60 C ATOM 831 O ASP A 52 1.825 8.693 -4.689 1.00 0.62 O ATOM 832 CB ASP A 52 -1.381 9.482 -4.394 1.00 0.81 C ATOM 833 CG ASP A 52 -2.606 8.875 -3.724 1.00 0.95 C ATOM 834 OD1 ASP A 52 -2.681 7.619 -3.668 1.00 1.56 O ATOM 835 OD2 ASP A 52 -3.487 9.552 -3.129 1.00 1.44 O ATOM 0 H ASP A 52 -1.182 10.160 -2.075 1.00 0.66 H new ATOM 0 HA ASP A 52 -0.155 8.056 -3.325 1.00 0.65 H new ATOM 0 HB2 ASP A 52 -1.488 10.562 -4.499 1.00 0.81 H new ATOM 0 HB3 ASP A 52 -1.243 9.076 -5.396 1.00 0.81 H new ATOM 840 N GLY A 53 1.327 10.842 -4.271 1.00 0.68 N ATOM 841 CA GLY A 53 2.448 11.502 -4.864 1.00 0.73 C ATOM 842 C GLY A 53 3.643 11.520 -3.975 1.00 0.72 C ATOM 843 O GLY A 53 4.599 12.208 -4.332 1.00 0.97 O ATOM 0 H GLY A 53 0.676 11.518 -3.871 1.00 0.68 H new ATOM 0 HA2 GLY A 53 2.704 11.004 -5.799 1.00 0.73 H new ATOM 0 HA3 GLY A 53 2.171 12.526 -5.113 1.00 0.73 H new ATOM 847 N ARG A 54 3.760 10.750 -2.879 1.00 0.64 N ATOM 848 CA ARG A 54 5.002 10.616 -2.183 1.00 0.63 C ATOM 849 C ARG A 54 5.574 9.254 -2.373 1.00 0.59 C ATOM 850 O ARG A 54 5.025 8.292 -2.908 1.00 0.62 O ATOM 851 CB ARG A 54 4.856 10.804 -0.664 1.00 0.69 C ATOM 852 CG ARG A 54 3.915 11.936 -0.245 1.00 0.82 C ATOM 853 CD ARG A 54 4.677 13.263 -0.284 1.00 1.18 C ATOM 854 NE ARG A 54 3.658 14.324 -0.050 1.00 1.50 N ATOM 855 CZ ARG A 54 3.812 15.325 0.864 1.00 2.00 C ATOM 856 NH1 ARG A 54 5.046 15.757 1.256 1.00 2.48 N ATOM 857 NH2 ARG A 54 2.699 15.932 1.368 1.00 2.49 N ATOM 0 H ARG A 54 2.991 10.218 -2.473 1.00 0.64 H new ATOM 0 HA ARG A 54 5.646 11.392 -2.598 1.00 0.63 H new ATOM 0 HB2 ARG A 54 4.496 9.871 -0.230 1.00 0.69 H new ATOM 0 HB3 ARG A 54 5.842 10.994 -0.239 1.00 0.69 H new ATOM 0 HG2 ARG A 54 3.055 11.977 -0.914 1.00 0.82 H new ATOM 0 HG3 ARG A 54 3.530 11.753 0.758 1.00 0.82 H new ATOM 0 HD2 ARG A 54 5.453 13.291 0.481 1.00 1.18 H new ATOM 0 HD3 ARG A 54 5.172 13.401 -1.245 1.00 1.18 H new ATOM 0 HE ARG A 54 2.800 14.301 -0.602 1.00 1.50 H new ATOM 0 HH11 ARG A 54 5.885 15.329 0.863 1.00 2.48 H new ATOM 0 HH12 ARG A 54 5.130 16.508 1.941 1.00 2.48 H new ATOM 0 HH21 ARG A 54 1.773 15.635 1.060 1.00 2.49 H new ATOM 0 HH22 ARG A 54 2.793 16.682 2.052 1.00 2.49 H new ATOM 871 N THR A 55 6.873 9.144 -2.038 1.00 0.63 N ATOM 872 CA THR A 55 7.695 7.976 -2.100 1.00 0.61 C ATOM 873 C THR A 55 7.720 7.154 -0.858 1.00 0.59 C ATOM 874 O THR A 55 7.545 7.565 0.288 1.00 0.64 O ATOM 875 CB THR A 55 9.101 8.191 -2.577 1.00 0.68 C ATOM 876 OG1 THR A 55 9.699 9.119 -1.682 1.00 0.75 O ATOM 877 CG2 THR A 55 8.943 8.795 -3.982 1.00 0.76 C ATOM 0 H THR A 55 7.393 9.950 -1.692 1.00 0.63 H new ATOM 0 HA THR A 55 7.172 7.412 -2.872 1.00 0.61 H new ATOM 0 HB THR A 55 9.717 7.293 -2.611 1.00 0.68 H new ATOM 0 HG1 THR A 55 10.624 9.288 -1.956 1.00 0.75 H new ATOM 0 HG21 THR A 55 9.928 8.986 -4.409 1.00 0.76 H new ATOM 0 HG22 THR A 55 8.400 8.097 -4.619 1.00 0.76 H new ATOM 0 HG23 THR A 55 8.389 9.731 -3.915 1.00 0.76 H new ATOM 885 N LEU A 56 7.977 5.844 -1.016 1.00 0.58 N ATOM 886 CA LEU A 56 8.172 4.899 0.040 1.00 0.59 C ATOM 887 C LEU A 56 9.242 5.174 1.041 1.00 0.64 C ATOM 888 O LEU A 56 8.998 5.146 2.247 1.00 0.70 O ATOM 889 CB LEU A 56 8.403 3.481 -0.507 1.00 0.60 C ATOM 890 CG LEU A 56 7.273 2.832 -1.323 1.00 0.63 C ATOM 891 CD1 LEU A 56 7.787 1.812 -2.352 1.00 1.05 C ATOM 892 CD2 LEU A 56 6.135 2.319 -0.425 1.00 1.03 C ATOM 0 H LEU A 56 8.053 5.418 -1.940 1.00 0.58 H new ATOM 0 HA LEU A 56 7.232 4.998 0.583 1.00 0.59 H new ATOM 0 HB2 LEU A 56 9.296 3.505 -1.132 1.00 0.60 H new ATOM 0 HB3 LEU A 56 8.623 2.828 0.338 1.00 0.60 H new ATOM 0 HG LEU A 56 6.823 3.617 -1.931 1.00 0.63 H new ATOM 0 HD11 LEU A 56 6.943 1.388 -2.897 1.00 1.05 H new ATOM 0 HD12 LEU A 56 8.459 2.309 -3.052 1.00 1.05 H new ATOM 0 HD13 LEU A 56 8.324 1.015 -1.837 1.00 1.05 H new ATOM 0 HD21 LEU A 56 5.359 1.868 -1.043 1.00 1.03 H new ATOM 0 HD22 LEU A 56 6.526 1.573 0.267 1.00 1.03 H new ATOM 0 HD23 LEU A 56 5.713 3.151 0.138 1.00 1.03 H new ATOM 904 N SER A 57 10.448 5.567 0.594 1.00 0.68 N ATOM 905 CA SER A 57 11.536 5.880 1.467 1.00 0.75 C ATOM 906 C SER A 57 11.428 7.103 2.313 1.00 0.76 C ATOM 907 O SER A 57 12.191 7.241 3.268 1.00 0.84 O ATOM 908 CB SER A 57 12.929 5.976 0.821 1.00 0.84 C ATOM 909 OG SER A 57 13.232 7.165 0.107 1.00 1.19 O ATOM 0 H SER A 57 10.672 5.669 -0.396 1.00 0.68 H new ATOM 0 HA SER A 57 11.439 4.990 2.088 1.00 0.75 H new ATOM 0 HB2 SER A 57 13.675 5.854 1.606 1.00 0.84 H new ATOM 0 HB3 SER A 57 13.044 5.134 0.139 1.00 0.84 H new ATOM 0 HG SER A 57 14.141 7.107 -0.254 1.00 1.19 H new ATOM 915 N ASP A 58 10.448 7.964 1.992 1.00 0.75 N ATOM 916 CA ASP A 58 10.144 9.151 2.730 1.00 0.78 C ATOM 917 C ASP A 58 9.428 8.732 3.967 1.00 0.77 C ATOM 918 O ASP A 58 9.561 9.342 5.028 1.00 0.86 O ATOM 919 CB ASP A 58 9.176 10.054 1.947 1.00 0.83 C ATOM 920 CG ASP A 58 9.164 11.529 2.321 1.00 1.23 C ATOM 921 OD1 ASP A 58 10.125 12.069 2.931 1.00 1.86 O ATOM 922 OD2 ASP A 58 8.138 12.181 1.987 1.00 1.90 O ATOM 0 H ASP A 58 9.841 7.828 1.184 1.00 0.75 H new ATOM 0 HA ASP A 58 11.069 9.691 2.931 1.00 0.78 H new ATOM 0 HB2 ASP A 58 9.418 9.974 0.887 1.00 0.83 H new ATOM 0 HB3 ASP A 58 8.167 9.662 2.074 1.00 0.83 H new ATOM 927 N TYR A 59 8.621 7.662 3.854 1.00 0.72 N ATOM 928 CA TYR A 59 7.913 7.091 4.956 1.00 0.73 C ATOM 929 C TYR A 59 8.752 6.114 5.706 1.00 0.76 C ATOM 930 O TYR A 59 8.246 5.558 6.679 1.00 0.89 O ATOM 931 CB TYR A 59 6.640 6.348 4.515 1.00 0.73 C ATOM 932 CG TYR A 59 5.601 7.284 4.000 1.00 0.67 C ATOM 933 CD1 TYR A 59 5.048 8.229 4.830 1.00 0.74 C ATOM 934 CD2 TYR A 59 5.357 7.356 2.648 1.00 0.67 C ATOM 935 CE1 TYR A 59 4.193 9.170 4.308 1.00 0.77 C ATOM 936 CE2 TYR A 59 4.435 8.228 2.121 1.00 0.70 C ATOM 937 CZ TYR A 59 3.809 9.091 2.989 1.00 0.74 C ATOM 938 OH TYR A 59 2.795 9.971 2.558 1.00 0.86 O ATOM 0 H TYR A 59 8.457 7.180 2.970 1.00 0.72 H new ATOM 0 HA TYR A 59 7.649 7.937 5.591 1.00 0.73 H new ATOM 0 HB2 TYR A 59 6.892 5.624 3.740 1.00 0.73 H new ATOM 0 HB3 TYR A 59 6.237 5.786 5.358 1.00 0.73 H new ATOM 0 HD1 TYR A 59 5.283 8.232 5.884 1.00 0.74 H new ATOM 0 HD2 TYR A 59 5.906 6.708 1.981 1.00 0.67 H new ATOM 0 HE1 TYR A 59 3.823 9.970 4.932 1.00 0.77 H new ATOM 0 HE2 TYR A 59 4.211 8.235 1.065 1.00 0.70 H new ATOM 0 HH TYR A 59 3.016 10.885 2.834 1.00 0.86 H new ATOM 948 N ASN A 60 10.016 5.948 5.277 1.00 0.74 N ATOM 949 CA ASN A 60 11.032 5.091 5.806 1.00 0.79 C ATOM 950 C ASN A 60 10.688 3.650 5.644 1.00 0.75 C ATOM 951 O ASN A 60 10.929 2.779 6.479 1.00 0.86 O ATOM 952 CB ASN A 60 11.314 5.447 7.275 1.00 0.95 C ATOM 953 CG ASN A 60 11.547 6.929 7.533 1.00 1.25 C ATOM 954 OD1 ASN A 60 12.615 7.420 7.170 1.00 1.84 O ATOM 955 ND2 ASN A 60 10.618 7.620 8.245 1.00 1.83 N ATOM 0 H ASN A 60 10.360 6.472 4.473 1.00 0.74 H new ATOM 0 HA ASN A 60 11.944 5.255 5.232 1.00 0.79 H new ATOM 0 HB2 ASN A 60 10.474 5.113 7.884 1.00 0.95 H new ATOM 0 HB3 ASN A 60 12.190 4.891 7.608 1.00 0.95 H new ATOM 0 HD21 ASN A 60 10.792 8.592 8.502 1.00 1.83 H new ATOM 0 HD22 ASN A 60 9.747 7.167 8.522 1.00 1.83 H new ATOM 962 N ILE A 61 10.049 3.267 4.525 1.00 0.67 N ATOM 963 CA ILE A 61 9.599 1.926 4.316 1.00 0.65 C ATOM 964 C ILE A 61 10.662 1.082 3.702 1.00 0.66 C ATOM 965 O ILE A 61 11.232 1.449 2.675 1.00 0.75 O ATOM 966 CB ILE A 61 8.498 2.014 3.300 1.00 0.63 C ATOM 967 CG1 ILE A 61 7.315 2.699 4.003 1.00 0.70 C ATOM 968 CG2 ILE A 61 8.170 0.583 2.839 1.00 0.72 C ATOM 969 CD1 ILE A 61 6.100 3.087 3.162 1.00 0.82 C ATOM 0 H ILE A 61 9.841 3.899 3.752 1.00 0.67 H new ATOM 0 HA ILE A 61 9.301 1.491 5.270 1.00 0.65 H new ATOM 0 HB ILE A 61 8.763 2.591 2.414 1.00 0.63 H new ATOM 0 HG12 ILE A 61 6.972 2.037 4.798 1.00 0.70 H new ATOM 0 HG13 ILE A 61 7.691 3.603 4.482 1.00 0.70 H new ATOM 0 HG21 ILE A 61 7.371 0.614 2.098 1.00 0.72 H new ATOM 0 HG22 ILE A 61 9.058 0.131 2.397 1.00 0.72 H new ATOM 0 HG23 ILE A 61 7.849 -0.010 3.695 1.00 0.72 H new ATOM 0 HD11 ILE A 61 5.352 3.559 3.799 1.00 0.82 H new ATOM 0 HD12 ILE A 61 6.405 3.785 2.382 1.00 0.82 H new ATOM 0 HD13 ILE A 61 5.675 2.194 2.704 1.00 0.82 H new ATOM 981 N GLN A 62 11.042 -0.011 4.387 1.00 0.67 N ATOM 982 CA GLN A 62 12.159 -0.761 3.903 1.00 0.70 C ATOM 983 C GLN A 62 11.652 -2.143 3.674 1.00 0.62 C ATOM 984 O GLN A 62 10.445 -2.375 3.737 1.00 0.64 O ATOM 985 CB GLN A 62 13.300 -0.782 4.935 1.00 0.85 C ATOM 986 CG GLN A 62 13.978 0.585 5.046 1.00 1.27 C ATOM 987 CD GLN A 62 15.081 0.680 6.090 1.00 1.57 C ATOM 988 OE1 GLN A 62 15.487 -0.398 6.522 1.00 2.08 O ATOM 989 NE2 GLN A 62 15.574 1.895 6.451 1.00 2.16 N ATOM 0 H GLN A 62 10.601 -0.364 5.236 1.00 0.67 H new ATOM 0 HA GLN A 62 12.563 -0.318 2.993 1.00 0.70 H new ATOM 0 HB2 GLN A 62 12.907 -1.075 5.908 1.00 0.85 H new ATOM 0 HB3 GLN A 62 14.037 -1.533 4.650 1.00 0.85 H new ATOM 0 HG2 GLN A 62 14.397 0.845 4.074 1.00 1.27 H new ATOM 0 HG3 GLN A 62 13.218 1.332 5.275 1.00 1.27 H new ATOM 0 HE21 GLN A 62 15.182 2.745 6.046 1.00 2.16 H new ATOM 0 HE22 GLN A 62 16.336 1.956 7.127 1.00 2.16 H new ATOM 998 N LYS A 63 12.590 -3.080 3.452 1.00 0.64 N ATOM 999 CA LYS A 63 12.298 -4.466 3.260 1.00 0.62 C ATOM 1000 C LYS A 63 11.528 -5.131 4.348 1.00 0.59 C ATOM 1001 O LYS A 63 11.704 -4.895 5.542 1.00 0.66 O ATOM 1002 CB LYS A 63 13.554 -5.276 2.896 1.00 0.74 C ATOM 1003 CG LYS A 63 14.482 -5.551 4.082 1.00 0.89 C ATOM 1004 CD LYS A 63 15.762 -6.287 3.686 1.00 1.11 C ATOM 1005 CE LYS A 63 16.781 -6.410 4.821 1.00 1.47 C ATOM 1006 NZ LYS A 63 16.231 -7.264 5.897 1.00 2.12 N ATOM 0 H LYS A 63 13.586 -2.865 3.405 1.00 0.64 H new ATOM 0 HA LYS A 63 11.616 -4.461 2.410 1.00 0.62 H new ATOM 0 HB2 LYS A 63 13.247 -6.227 2.460 1.00 0.74 H new ATOM 0 HB3 LYS A 63 14.111 -4.738 2.129 1.00 0.74 H new ATOM 0 HG2 LYS A 63 14.746 -4.605 4.556 1.00 0.89 H new ATOM 0 HG3 LYS A 63 13.946 -6.141 4.825 1.00 0.89 H new ATOM 0 HD2 LYS A 63 15.502 -7.285 3.334 1.00 1.11 H new ATOM 0 HD3 LYS A 63 16.226 -5.765 2.849 1.00 1.11 H new ATOM 0 HE2 LYS A 63 17.710 -6.838 4.444 1.00 1.47 H new ATOM 0 HE3 LYS A 63 17.022 -5.423 5.215 1.00 1.47 H new ATOM 0 HZ1 LYS A 63 16.946 -7.386 6.643 1.00 2.12 H new ATOM 0 HZ2 LYS A 63 15.384 -6.813 6.299 1.00 2.12 H new ATOM 0 HZ3 LYS A 63 15.976 -8.193 5.506 1.00 2.12 H new ATOM 1020 N GLU A 64 10.609 -5.995 3.882 1.00 0.57 N ATOM 1021 CA GLU A 64 9.781 -6.810 4.718 1.00 0.58 C ATOM 1022 C GLU A 64 8.752 -6.050 5.481 1.00 0.56 C ATOM 1023 O GLU A 64 8.178 -6.638 6.396 1.00 0.70 O ATOM 1024 CB GLU A 64 10.548 -7.850 5.551 1.00 0.72 C ATOM 1025 CG GLU A 64 11.195 -8.853 4.593 1.00 0.96 C ATOM 1026 CD GLU A 64 12.112 -9.857 5.275 1.00 1.18 C ATOM 1027 OE1 GLU A 64 12.392 -9.765 6.501 1.00 1.69 O ATOM 1028 OE2 GLU A 64 12.724 -10.699 4.565 1.00 1.71 O ATOM 0 H GLU A 64 10.435 -6.132 2.886 1.00 0.57 H new ATOM 0 HA GLU A 64 9.204 -7.412 4.016 1.00 0.58 H new ATOM 0 HB2 GLU A 64 11.309 -7.362 6.160 1.00 0.72 H new ATOM 0 HB3 GLU A 64 9.871 -8.361 6.236 1.00 0.72 H new ATOM 0 HG2 GLU A 64 10.410 -9.394 4.065 1.00 0.96 H new ATOM 0 HG3 GLU A 64 11.766 -8.307 3.842 1.00 0.96 H new ATOM 1035 N SER A 65 8.423 -4.786 5.159 1.00 0.51 N ATOM 1036 CA SER A 65 7.474 -4.066 5.949 1.00 0.51 C ATOM 1037 C SER A 65 6.080 -4.475 5.618 1.00 0.43 C ATOM 1038 O SER A 65 5.786 -5.041 4.566 1.00 0.50 O ATOM 1039 CB SER A 65 7.368 -2.580 5.567 1.00 0.65 C ATOM 1040 OG SER A 65 8.674 -2.041 5.710 1.00 1.04 O ATOM 0 H SER A 65 8.806 -4.270 4.367 1.00 0.51 H new ATOM 0 HA SER A 65 7.813 -4.253 6.968 1.00 0.51 H new ATOM 0 HB2 SER A 65 7.009 -2.465 4.544 1.00 0.65 H new ATOM 0 HB3 SER A 65 6.660 -2.061 6.213 1.00 0.65 H new ATOM 0 HG SER A 65 9.252 -2.391 5.000 1.00 1.04 H new ATOM 1046 N THR A 66 5.218 -4.231 6.622 1.00 0.45 N ATOM 1047 CA THR A 66 3.815 -4.500 6.562 1.00 0.45 C ATOM 1048 C THR A 66 3.134 -3.194 6.330 1.00 0.43 C ATOM 1049 O THR A 66 3.314 -2.251 7.097 1.00 0.58 O ATOM 1050 CB THR A 66 3.279 -4.981 7.878 1.00 0.61 C ATOM 1051 OG1 THR A 66 3.984 -6.176 8.176 1.00 0.79 O ATOM 1052 CG2 THR A 66 1.773 -5.257 8.019 1.00 0.78 C ATOM 0 H THR A 66 5.512 -3.829 7.513 1.00 0.45 H new ATOM 0 HA THR A 66 3.646 -5.251 5.790 1.00 0.45 H new ATOM 0 HB THR A 66 3.428 -4.147 8.563 1.00 0.61 H new ATOM 0 HG1 THR A 66 3.672 -6.535 9.033 1.00 0.79 H new ATOM 0 HG21 THR A 66 1.559 -5.597 9.032 1.00 0.78 H new ATOM 0 HG22 THR A 66 1.215 -4.343 7.817 1.00 0.78 H new ATOM 0 HG23 THR A 66 1.476 -6.028 7.308 1.00 0.78 H new ATOM 1060 N LEU A 67 2.299 -3.181 5.275 1.00 0.38 N ATOM 1061 CA LEU A 67 1.436 -2.086 4.955 1.00 0.38 C ATOM 1062 C LEU A 67 0.063 -2.650 5.087 1.00 0.37 C ATOM 1063 O LEU A 67 -0.131 -3.856 4.942 1.00 0.50 O ATOM 1064 CB LEU A 67 1.612 -1.535 3.531 1.00 0.46 C ATOM 1065 CG LEU A 67 2.847 -0.632 3.378 1.00 0.65 C ATOM 1066 CD1 LEU A 67 4.097 -1.505 3.173 1.00 1.40 C ATOM 1067 CD2 LEU A 67 2.723 0.303 2.163 1.00 1.31 C ATOM 0 H LEU A 67 2.222 -3.961 4.622 1.00 0.38 H new ATOM 0 HA LEU A 67 1.654 -1.245 5.613 1.00 0.38 H new ATOM 0 HB2 LEU A 67 1.691 -2.369 2.833 1.00 0.46 H new ATOM 0 HB3 LEU A 67 0.721 -0.971 3.254 1.00 0.46 H new ATOM 0 HG LEU A 67 2.925 -0.031 4.284 1.00 0.65 H new ATOM 0 HD11 LEU A 67 4.973 -0.866 3.064 1.00 1.40 H new ATOM 0 HD12 LEU A 67 4.229 -2.159 4.035 1.00 1.40 H new ATOM 0 HD13 LEU A 67 3.975 -2.110 2.274 1.00 1.40 H new ATOM 0 HD21 LEU A 67 3.615 0.925 2.090 1.00 1.31 H new ATOM 0 HD22 LEU A 67 2.619 -0.292 1.255 1.00 1.31 H new ATOM 0 HD23 LEU A 67 1.846 0.940 2.282 1.00 1.31 H new ATOM 1079 N HIS A 68 -0.957 -1.847 5.437 1.00 0.35 N ATOM 1080 CA HIS A 68 -2.285 -2.257 5.776 1.00 0.37 C ATOM 1081 C HIS A 68 -3.184 -1.667 4.744 1.00 0.35 C ATOM 1082 O HIS A 68 -3.231 -0.443 4.637 1.00 0.48 O ATOM 1083 CB HIS A 68 -2.773 -1.667 7.109 1.00 0.49 C ATOM 1084 CG HIS A 68 -2.048 -2.368 8.220 1.00 0.75 C ATOM 1085 ND1 HIS A 68 -0.848 -1.835 8.643 1.00 1.35 N ATOM 1086 CD2 HIS A 68 -2.090 -3.633 8.717 1.00 1.48 C ATOM 1087 CE1 HIS A 68 -0.312 -2.734 9.511 1.00 1.41 C ATOM 1088 NE2 HIS A 68 -1.017 -3.849 9.559 1.00 1.51 N ATOM 0 H HIS A 68 -0.844 -0.834 5.487 1.00 0.35 H new ATOM 0 HA HIS A 68 -2.293 -3.345 5.840 1.00 0.37 H new ATOM 0 HB2 HIS A 68 -2.579 -0.595 7.145 1.00 0.49 H new ATOM 0 HB3 HIS A 68 -3.850 -1.800 7.213 1.00 0.49 H new ATOM 0 HD2 HIS A 68 -2.852 -4.363 8.487 1.00 1.48 H new ATOM 0 HE1 HIS A 68 0.582 -2.557 10.091 1.00 1.41 H new ATOM 0 HE2 HIS A 68 -0.813 -4.689 10.101 1.00 1.51 H new ATOM 1096 N LEU A 69 -3.810 -2.479 3.874 1.00 0.36 N ATOM 1097 CA LEU A 69 -4.657 -1.929 2.861 1.00 0.38 C ATOM 1098 C LEU A 69 -6.049 -2.046 3.378 1.00 0.41 C ATOM 1099 O LEU A 69 -6.577 -3.146 3.531 1.00 0.56 O ATOM 1100 CB LEU A 69 -4.653 -2.672 1.515 1.00 0.48 C ATOM 1101 CG LEU A 69 -5.767 -2.402 0.489 1.00 0.56 C ATOM 1102 CD1 LEU A 69 -5.641 -0.959 -0.028 1.00 1.01 C ATOM 1103 CD2 LEU A 69 -5.897 -3.377 -0.693 1.00 1.14 C ATOM 0 H LEU A 69 -3.733 -3.496 3.870 1.00 0.36 H new ATOM 0 HA LEU A 69 -4.294 -0.919 2.669 1.00 0.38 H new ATOM 0 HB2 LEU A 69 -3.702 -2.456 1.027 1.00 0.48 H new ATOM 0 HB3 LEU A 69 -4.664 -3.740 1.733 1.00 0.48 H new ATOM 0 HG LEU A 69 -6.688 -2.566 1.048 1.00 0.56 H new ATOM 0 HD11 LEU A 69 -6.429 -0.763 -0.756 1.00 1.01 H new ATOM 0 HD12 LEU A 69 -5.737 -0.264 0.806 1.00 1.01 H new ATOM 0 HD13 LEU A 69 -4.668 -0.826 -0.502 1.00 1.01 H new ATOM 0 HD21 LEU A 69 -6.722 -3.064 -1.334 1.00 1.14 H new ATOM 0 HD22 LEU A 69 -4.971 -3.377 -1.268 1.00 1.14 H new ATOM 0 HD23 LEU A 69 -6.091 -4.381 -0.317 1.00 1.14 H new ATOM 1115 N VAL A 70 -6.691 -0.866 3.454 1.00 0.45 N ATOM 1116 CA VAL A 70 -8.078 -0.779 3.792 1.00 0.56 C ATOM 1117 C VAL A 70 -8.749 0.017 2.726 1.00 0.55 C ATOM 1118 O VAL A 70 -8.107 0.836 2.070 1.00 0.58 O ATOM 1119 CB VAL A 70 -8.359 -0.275 5.176 1.00 0.77 C ATOM 1120 CG1 VAL A 70 -8.052 -1.418 6.157 1.00 1.23 C ATOM 1121 CG2 VAL A 70 -7.605 1.034 5.463 1.00 0.97 C ATOM 0 H VAL A 70 -6.245 0.035 3.280 1.00 0.45 H new ATOM 0 HA VAL A 70 -8.491 -1.787 3.828 1.00 0.56 H new ATOM 0 HB VAL A 70 -9.408 -0.002 5.293 1.00 0.77 H new ATOM 0 HG11 VAL A 70 -8.246 -1.085 7.176 1.00 1.23 H new ATOM 0 HG12 VAL A 70 -8.687 -2.274 5.928 1.00 1.23 H new ATOM 0 HG13 VAL A 70 -7.005 -1.707 6.063 1.00 1.23 H new ATOM 0 HG21 VAL A 70 -7.832 1.370 6.475 1.00 0.97 H new ATOM 0 HG22 VAL A 70 -6.532 0.864 5.369 1.00 0.97 H new ATOM 0 HG23 VAL A 70 -7.915 1.797 4.749 1.00 0.97 H new ATOM 1131 N LEU A 71 -10.045 -0.241 2.471 1.00 0.73 N ATOM 1132 CA LEU A 71 -10.828 0.344 1.427 1.00 0.84 C ATOM 1133 C LEU A 71 -11.727 1.477 1.784 1.00 0.85 C ATOM 1134 O LEU A 71 -12.213 1.477 2.914 1.00 1.03 O ATOM 1135 CB LEU A 71 -11.536 -0.769 0.635 1.00 1.26 C ATOM 1136 CG LEU A 71 -10.640 -1.824 -0.036 1.00 1.86 C ATOM 1137 CD1 LEU A 71 -11.495 -2.725 -0.944 1.00 1.95 C ATOM 1138 CD2 LEU A 71 -9.418 -1.293 -0.803 1.00 2.78 C ATOM 0 H LEU A 71 -10.580 -0.903 3.033 1.00 0.73 H new ATOM 0 HA LEU A 71 -10.109 0.862 0.793 1.00 0.84 H new ATOM 0 HB2 LEU A 71 -12.219 -1.284 1.311 1.00 1.26 H new ATOM 0 HB3 LEU A 71 -12.145 -0.300 -0.138 1.00 1.26 H new ATOM 0 HG LEU A 71 -10.206 -2.388 0.790 1.00 1.86 H new ATOM 0 HD11 LEU A 71 -10.859 -3.472 -1.419 1.00 1.95 H new ATOM 0 HD12 LEU A 71 -12.258 -3.225 -0.347 1.00 1.95 H new ATOM 0 HD13 LEU A 71 -11.975 -2.117 -1.711 1.00 1.95 H new ATOM 0 HD21 LEU A 71 -8.865 -2.129 -1.231 1.00 2.78 H new ATOM 0 HD22 LEU A 71 -9.750 -0.631 -1.602 1.00 2.78 H new ATOM 0 HD23 LEU A 71 -8.771 -0.742 -0.120 1.00 2.78 H new