USER MOD reduce.3.24.130724 H: found=0, std=0, add=630, rem=0, adj=16 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 7 THR OG1 : rot 124:sc= 0.348 USER MOD Set 1.2: A 9 THR OG1 : rot 180:sc= 0.0623 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 177:sc= 1.27 (180deg=1.2) USER MOD Single : A 2 GLN : amide:sc= -0.0514 K(o=-0.051,f=-2.5!) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 178:sc= 1.2 (180deg=1.16) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0.00626 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 1.26 (180deg=1.26) USER MOD Single : A 29 LYS NZ :NH3+ 166:sc= 1.27 (180deg=1.17) USER MOD Single : A 31 GLN : amide:sc= -1.5 K(o=-1.5,f=-2.7!) USER MOD Single : A 33 LYS NZ :NH3+ -165:sc= 1.28 (180deg=1.23) USER MOD Single : A 40 GLN : amide:sc= 0 K(o=0,f=-0.84) USER MOD Single : A 41 GLN : amide:sc= 0.119 K(o=0.12,f=-1.2) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc=-0.000776 X(o=-0.00078,f=-0.0077) USER MOD Single : A 55 THR OG1 : rot 180:sc= 0.374 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 30:sc= 0.0276 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot 180:sc= 0 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HE2:sc= 0 X(o=0,f=-0.22) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 12.803 -4.681 -4.194 1.00 0.78 N ATOM 2 CA MET A 1 12.560 -5.096 -2.795 1.00 0.70 C ATOM 3 C MET A 1 11.146 -5.511 -2.571 1.00 0.62 C ATOM 4 O MET A 1 10.265 -4.968 -3.236 1.00 0.68 O ATOM 5 CB MET A 1 12.932 -3.947 -1.841 1.00 0.75 C ATOM 6 CG MET A 1 11.905 -2.859 -1.521 1.00 0.79 C ATOM 7 SD MET A 1 12.534 -1.508 -0.479 1.00 1.10 S ATOM 8 CE MET A 1 10.907 -0.773 -0.142 1.00 0.84 C ATOM 0 H1 MET A 1 13.785 -4.353 -4.293 1.00 0.78 H new ATOM 0 H2 MET A 1 12.642 -5.489 -4.829 1.00 0.78 H new ATOM 0 H3 MET A 1 12.153 -3.909 -4.445 1.00 0.78 H new ATOM 0 HA MET A 1 13.188 -5.963 -2.592 1.00 0.70 H new ATOM 0 HB2 MET A 1 13.235 -4.396 -0.895 1.00 0.75 H new ATOM 0 HB3 MET A 1 13.811 -3.452 -2.255 1.00 0.75 H new ATOM 0 HG2 MET A 1 11.538 -2.438 -2.457 1.00 0.79 H new ATOM 0 HG3 MET A 1 11.052 -3.318 -1.022 1.00 0.79 H new ATOM 0 HE1 MET A 1 11.028 0.101 0.498 1.00 0.84 H new ATOM 0 HE2 MET A 1 10.442 -0.473 -1.081 1.00 0.84 H new ATOM 0 HE3 MET A 1 10.274 -1.505 0.359 1.00 0.84 H new ATOM 20 N GLN A 2 10.909 -6.519 -1.712 1.00 0.59 N ATOM 21 CA GLN A 2 9.582 -7.011 -1.510 1.00 0.56 C ATOM 22 C GLN A 2 8.977 -6.440 -0.273 1.00 0.50 C ATOM 23 O GLN A 2 9.612 -6.353 0.777 1.00 0.60 O ATOM 24 CB GLN A 2 9.347 -8.523 -1.362 1.00 0.71 C ATOM 25 CG GLN A 2 9.680 -9.550 -2.447 1.00 1.15 C ATOM 26 CD GLN A 2 11.177 -9.606 -2.717 1.00 1.30 C ATOM 27 OE1 GLN A 2 11.726 -8.902 -3.564 1.00 1.87 O ATOM 28 NE2 GLN A 2 11.888 -10.410 -1.882 1.00 1.72 N ATOM 0 H GLN A 2 11.628 -6.989 -1.163 1.00 0.59 H new ATOM 0 HA GLN A 2 9.137 -6.702 -2.456 1.00 0.56 H new ATOM 0 HB2 GLN A 2 9.896 -8.831 -0.472 1.00 0.71 H new ATOM 0 HB3 GLN A 2 8.287 -8.646 -1.141 1.00 0.71 H new ATOM 0 HG2 GLN A 2 9.327 -10.534 -2.139 1.00 1.15 H new ATOM 0 HG3 GLN A 2 9.152 -9.295 -3.366 1.00 1.15 H new ATOM 0 HE21 GLN A 2 11.404 -10.982 -1.190 1.00 1.72 H new ATOM 0 HE22 GLN A 2 12.905 -10.441 -1.948 1.00 1.72 H new ATOM 37 N ILE A 3 7.777 -5.860 -0.456 1.00 0.44 N ATOM 38 CA ILE A 3 6.981 -5.370 0.625 1.00 0.42 C ATOM 39 C ILE A 3 5.758 -6.221 0.642 1.00 0.40 C ATOM 40 O ILE A 3 5.387 -6.884 -0.325 1.00 0.50 O ATOM 41 CB ILE A 3 6.528 -3.943 0.535 1.00 0.48 C ATOM 42 CG1 ILE A 3 5.721 -3.565 -0.719 1.00 0.55 C ATOM 43 CG2 ILE A 3 7.742 -3.026 0.756 1.00 0.61 C ATOM 44 CD1 ILE A 3 5.071 -2.182 -0.669 1.00 0.72 C ATOM 0 H ILE A 3 7.352 -5.729 -1.374 1.00 0.44 H new ATOM 0 HA ILE A 3 7.607 -5.411 1.516 1.00 0.42 H new ATOM 0 HB ILE A 3 5.793 -3.801 1.327 1.00 0.48 H new ATOM 0 HG12 ILE A 3 6.380 -3.610 -1.586 1.00 0.55 H new ATOM 0 HG13 ILE A 3 4.942 -4.312 -0.872 1.00 0.55 H new ATOM 0 HG21 ILE A 3 7.427 -1.984 0.693 1.00 0.61 H new ATOM 0 HG22 ILE A 3 8.168 -3.218 1.741 1.00 0.61 H new ATOM 0 HG23 ILE A 3 8.492 -3.225 -0.009 1.00 0.61 H new ATOM 0 HD11 ILE A 3 4.524 -2.003 -1.595 1.00 0.72 H new ATOM 0 HD12 ILE A 3 4.382 -2.134 0.174 1.00 0.72 H new ATOM 0 HD13 ILE A 3 5.843 -1.421 -0.551 1.00 0.72 H new ATOM 56 N PHE A 4 5.014 -6.164 1.762 1.00 0.37 N ATOM 57 CA PHE A 4 3.860 -6.960 2.045 1.00 0.38 C ATOM 58 C PHE A 4 2.744 -5.987 2.213 1.00 0.39 C ATOM 59 O PHE A 4 2.876 -4.917 2.806 1.00 0.60 O ATOM 60 CB PHE A 4 4.030 -7.697 3.384 1.00 0.45 C ATOM 61 CG PHE A 4 5.109 -8.713 3.224 1.00 0.51 C ATOM 62 CD1 PHE A 4 5.168 -9.688 2.256 1.00 1.16 C ATOM 63 CD2 PHE A 4 6.047 -8.787 4.226 1.00 1.30 C ATOM 64 CE1 PHE A 4 6.106 -10.693 2.227 1.00 1.23 C ATOM 65 CE2 PHE A 4 7.010 -9.767 4.196 1.00 1.40 C ATOM 66 CZ PHE A 4 7.023 -10.764 3.249 1.00 0.85 C ATOM 0 H PHE A 4 5.235 -5.518 2.520 1.00 0.37 H new ATOM 0 HA PHE A 4 3.691 -7.693 1.256 1.00 0.38 H new ATOM 0 HB2 PHE A 4 4.286 -6.993 4.176 1.00 0.45 H new ATOM 0 HB3 PHE A 4 3.096 -8.177 3.675 1.00 0.45 H new ATOM 0 HD1 PHE A 4 4.430 -9.663 1.468 1.00 1.16 H new ATOM 0 HD2 PHE A 4 6.027 -8.075 5.037 1.00 1.30 H new ATOM 0 HE1 PHE A 4 6.122 -11.410 1.420 1.00 1.23 H new ATOM 0 HE2 PHE A 4 7.787 -9.754 4.946 1.00 1.40 H new ATOM 0 HZ PHE A 4 7.731 -11.577 3.306 1.00 0.85 H new ATOM 76 N VAL A 5 1.582 -6.278 1.601 1.00 0.35 N ATOM 77 CA VAL A 5 0.431 -5.442 1.745 1.00 0.35 C ATOM 78 C VAL A 5 -0.558 -6.344 2.399 1.00 0.35 C ATOM 79 O VAL A 5 -0.884 -7.371 1.804 1.00 0.46 O ATOM 80 CB VAL A 5 -0.104 -4.901 0.452 1.00 0.44 C ATOM 81 CG1 VAL A 5 -1.427 -4.135 0.616 1.00 0.58 C ATOM 82 CG2 VAL A 5 0.886 -4.030 -0.341 1.00 0.56 C ATOM 0 H VAL A 5 1.440 -7.094 1.005 1.00 0.35 H new ATOM 0 HA VAL A 5 0.665 -4.542 2.313 1.00 0.35 H new ATOM 0 HB VAL A 5 -0.283 -5.805 -0.130 1.00 0.44 H new ATOM 0 HG11 VAL A 5 -1.759 -3.770 -0.356 1.00 0.58 H new ATOM 0 HG12 VAL A 5 -2.184 -4.800 1.032 1.00 0.58 H new ATOM 0 HG13 VAL A 5 -1.277 -3.290 1.289 1.00 0.58 H new ATOM 0 HG21 VAL A 5 0.412 -3.684 -1.259 1.00 0.56 H new ATOM 0 HG22 VAL A 5 1.178 -3.170 0.262 1.00 0.56 H new ATOM 0 HG23 VAL A 5 1.770 -4.617 -0.588 1.00 0.56 H new ATOM 92 N LYS A 6 -1.121 -6.168 3.607 1.00 0.36 N ATOM 93 CA LYS A 6 -2.131 -7.033 4.131 1.00 0.39 C ATOM 94 C LYS A 6 -3.423 -6.288 4.131 1.00 0.46 C ATOM 95 O LYS A 6 -3.472 -5.110 4.482 1.00 0.53 O ATOM 96 CB LYS A 6 -1.682 -7.326 5.572 1.00 0.54 C ATOM 97 CG LYS A 6 -2.350 -8.616 6.054 1.00 1.22 C ATOM 98 CD LYS A 6 -1.713 -9.229 7.304 1.00 1.37 C ATOM 99 CE LYS A 6 -1.927 -8.584 8.675 1.00 1.93 C ATOM 100 NZ LYS A 6 -1.436 -9.469 9.756 1.00 2.09 N ATOM 0 H LYS A 6 -0.868 -5.405 4.235 1.00 0.36 H new ATOM 0 HA LYS A 6 -2.264 -7.951 3.558 1.00 0.39 H new ATOM 0 HB2 LYS A 6 -0.597 -7.426 5.615 1.00 0.54 H new ATOM 0 HB3 LYS A 6 -1.952 -6.496 6.226 1.00 0.54 H new ATOM 0 HG2 LYS A 6 -3.401 -8.412 6.259 1.00 1.22 H new ATOM 0 HG3 LYS A 6 -2.319 -9.350 5.248 1.00 1.22 H new ATOM 0 HD2 LYS A 6 -2.064 -10.259 7.373 1.00 1.37 H new ATOM 0 HD3 LYS A 6 -0.638 -9.270 7.131 1.00 1.37 H new ATOM 0 HE2 LYS A 6 -1.406 -7.628 8.717 1.00 1.93 H new ATOM 0 HE3 LYS A 6 -2.987 -8.376 8.822 1.00 1.93 H new ATOM 0 HZ1 LYS A 6 -1.591 -9.011 10.677 1.00 2.09 H new ATOM 0 HZ2 LYS A 6 -1.952 -10.372 9.727 1.00 2.09 H new ATOM 0 HZ3 LYS A 6 -0.420 -9.646 9.625 1.00 2.09 H new ATOM 114 N THR A 7 -4.507 -6.953 3.693 1.00 0.58 N ATOM 115 CA THR A 7 -5.846 -6.450 3.682 1.00 0.78 C ATOM 116 C THR A 7 -6.627 -6.661 4.933 1.00 0.94 C ATOM 117 O THR A 7 -6.191 -7.178 5.961 1.00 0.99 O ATOM 118 CB THR A 7 -6.697 -7.042 2.600 1.00 0.90 C ATOM 119 OG1 THR A 7 -6.855 -8.444 2.760 1.00 0.90 O ATOM 120 CG2 THR A 7 -5.936 -6.972 1.265 1.00 0.92 C ATOM 0 H THR A 7 -4.444 -7.902 3.323 1.00 0.58 H new ATOM 0 HA THR A 7 -5.659 -5.387 3.532 1.00 0.78 H new ATOM 0 HB THR A 7 -7.642 -6.499 2.633 1.00 0.90 H new ATOM 0 HG1 THR A 7 -7.809 -8.664 2.792 1.00 0.90 H new ATOM 0 HG21 THR A 7 -6.550 -7.401 0.473 1.00 0.92 H new ATOM 0 HG22 THR A 7 -5.713 -5.932 1.027 1.00 0.92 H new ATOM 0 HG23 THR A 7 -5.005 -7.533 1.347 1.00 0.92 H new ATOM 128 N LEU A 8 -7.896 -6.223 4.838 1.00 1.17 N ATOM 129 CA LEU A 8 -8.813 -6.337 5.928 1.00 1.39 C ATOM 130 C LEU A 8 -9.297 -7.720 6.195 1.00 1.44 C ATOM 131 O LEU A 8 -9.561 -8.167 7.310 1.00 1.60 O ATOM 132 CB LEU A 8 -10.011 -5.375 5.867 1.00 1.66 C ATOM 133 CG LEU A 8 -9.694 -3.886 6.087 1.00 2.11 C ATOM 134 CD1 LEU A 8 -10.949 -3.026 5.853 1.00 2.53 C ATOM 135 CD2 LEU A 8 -9.180 -3.721 7.527 1.00 2.43 C ATOM 0 H LEU A 8 -8.287 -5.788 4.002 1.00 1.17 H new ATOM 0 HA LEU A 8 -8.189 -6.036 6.769 1.00 1.39 H new ATOM 0 HB2 LEU A 8 -10.489 -5.484 4.894 1.00 1.66 H new ATOM 0 HB3 LEU A 8 -10.739 -5.685 6.617 1.00 1.66 H new ATOM 0 HG LEU A 8 -8.935 -3.553 5.379 1.00 2.11 H new ATOM 0 HD11 LEU A 8 -10.705 -1.976 6.013 1.00 2.53 H new ATOM 0 HD12 LEU A 8 -11.300 -3.165 4.830 1.00 2.53 H new ATOM 0 HD13 LEU A 8 -11.732 -3.327 6.549 1.00 2.53 H new ATOM 0 HD21 LEU A 8 -8.947 -2.673 7.712 1.00 2.43 H new ATOM 0 HD22 LEU A 8 -9.947 -4.051 8.227 1.00 2.43 H new ATOM 0 HD23 LEU A 8 -8.281 -4.322 7.664 1.00 2.43 H new ATOM 147 N THR A 9 -9.410 -8.612 5.194 1.00 1.41 N ATOM 148 CA THR A 9 -9.810 -9.969 5.402 1.00 1.51 C ATOM 149 C THR A 9 -8.675 -10.772 5.936 1.00 1.37 C ATOM 150 O THR A 9 -8.695 -11.445 6.966 1.00 1.62 O ATOM 151 CB THR A 9 -10.283 -10.663 4.159 1.00 1.65 C ATOM 152 OG1 THR A 9 -9.536 -10.249 3.024 1.00 1.89 O ATOM 153 CG2 THR A 9 -11.732 -10.290 3.803 1.00 2.08 C ATOM 0 H THR A 9 -9.219 -8.385 4.218 1.00 1.41 H new ATOM 0 HA THR A 9 -10.640 -9.909 6.106 1.00 1.51 H new ATOM 0 HB THR A 9 -10.175 -11.726 4.374 1.00 1.65 H new ATOM 0 HG1 THR A 9 -9.864 -10.718 2.228 1.00 1.89 H new ATOM 0 HG21 THR A 9 -12.031 -10.816 2.896 1.00 2.08 H new ATOM 0 HG22 THR A 9 -12.393 -10.574 4.622 1.00 2.08 H new ATOM 0 HG23 THR A 9 -11.801 -9.215 3.638 1.00 2.08 H new ATOM 161 N GLY A 10 -7.522 -10.681 5.250 1.00 1.18 N ATOM 162 CA GLY A 10 -6.304 -11.284 5.694 1.00 1.22 C ATOM 163 C GLY A 10 -5.499 -11.809 4.554 1.00 0.99 C ATOM 164 O GLY A 10 -4.891 -12.872 4.667 1.00 1.31 O ATOM 0 H GLY A 10 -7.434 -10.177 4.367 1.00 1.18 H new ATOM 0 HA2 GLY A 10 -5.716 -10.551 6.247 1.00 1.22 H new ATOM 0 HA3 GLY A 10 -6.531 -12.097 6.384 1.00 1.22 H new ATOM 168 N LYS A 11 -5.523 -11.107 3.407 1.00 0.73 N ATOM 169 CA LYS A 11 -4.971 -11.585 2.177 1.00 0.60 C ATOM 170 C LYS A 11 -3.671 -10.870 2.036 1.00 0.51 C ATOM 171 O LYS A 11 -3.724 -9.656 1.840 1.00 0.63 O ATOM 172 CB LYS A 11 -5.929 -11.300 1.009 1.00 0.75 C ATOM 173 CG LYS A 11 -5.371 -11.283 -0.416 1.00 0.87 C ATOM 174 CD LYS A 11 -4.493 -12.482 -0.782 1.00 1.04 C ATOM 175 CE LYS A 11 -3.729 -12.289 -2.093 1.00 1.30 C ATOM 176 NZ LYS A 11 -4.541 -12.359 -3.328 1.00 1.40 N ATOM 0 H LYS A 11 -5.939 -10.179 3.333 1.00 0.73 H new ATOM 0 HA LYS A 11 -4.823 -12.665 2.171 1.00 0.60 H new ATOM 0 HB2 LYS A 11 -6.723 -12.046 1.044 1.00 0.75 H new ATOM 0 HB3 LYS A 11 -6.394 -10.332 1.193 1.00 0.75 H new ATOM 0 HG2 LYS A 11 -6.205 -11.236 -1.116 1.00 0.87 H new ATOM 0 HG3 LYS A 11 -4.789 -10.371 -0.551 1.00 0.87 H new ATOM 0 HD2 LYS A 11 -3.781 -12.662 0.023 1.00 1.04 H new ATOM 0 HD3 LYS A 11 -5.118 -13.372 -0.860 1.00 1.04 H new ATOM 0 HE2 LYS A 11 -3.232 -11.320 -2.062 1.00 1.30 H new ATOM 0 HE3 LYS A 11 -2.948 -13.047 -2.151 1.00 1.30 H new ATOM 0 HZ1 LYS A 11 -3.934 -12.182 -4.153 1.00 1.40 H new ATOM 0 HZ2 LYS A 11 -4.969 -13.303 -3.409 1.00 1.40 H new ATOM 0 HZ3 LYS A 11 -5.292 -11.641 -3.291 1.00 1.40 H new ATOM 190 N THR A 12 -2.504 -11.517 2.194 1.00 0.49 N ATOM 191 CA THR A 12 -1.176 -10.992 2.113 1.00 0.48 C ATOM 192 C THR A 12 -0.808 -10.980 0.670 1.00 0.52 C ATOM 193 O THR A 12 -0.720 -12.032 0.037 1.00 0.72 O ATOM 194 CB THR A 12 -0.251 -11.850 2.924 1.00 0.64 C ATOM 195 OG1 THR A 12 -0.716 -11.965 4.262 1.00 0.77 O ATOM 196 CG2 THR A 12 1.195 -11.331 2.989 1.00 0.78 C ATOM 0 H THR A 12 -2.492 -12.516 2.401 1.00 0.49 H new ATOM 0 HA THR A 12 -1.106 -9.982 2.516 1.00 0.48 H new ATOM 0 HB THR A 12 -0.247 -12.811 2.410 1.00 0.64 H new ATOM 0 HG1 THR A 12 -0.101 -12.530 4.775 1.00 0.77 H new ATOM 0 HG21 THR A 12 1.798 -12.008 3.594 1.00 0.78 H new ATOM 0 HG22 THR A 12 1.608 -11.279 1.982 1.00 0.78 H new ATOM 0 HG23 THR A 12 1.205 -10.338 3.437 1.00 0.78 H new ATOM 204 N ILE A 13 -0.611 -9.773 0.111 1.00 0.48 N ATOM 205 CA ILE A 13 -0.184 -9.611 -1.244 1.00 0.55 C ATOM 206 C ILE A 13 1.262 -9.314 -1.040 1.00 0.51 C ATOM 207 O ILE A 13 1.635 -8.670 -0.061 1.00 0.56 O ATOM 208 CB ILE A 13 -0.828 -8.407 -1.865 1.00 0.69 C ATOM 209 CG1 ILE A 13 -2.349 -8.476 -1.642 1.00 1.15 C ATOM 210 CG2 ILE A 13 -0.403 -8.231 -3.332 1.00 1.13 C ATOM 211 CD1 ILE A 13 -2.929 -7.076 -1.830 1.00 1.55 C ATOM 0 H ILE A 13 -0.751 -8.894 0.609 1.00 0.48 H new ATOM 0 HA ILE A 13 -0.416 -10.461 -1.885 1.00 0.55 H new ATOM 0 HB ILE A 13 -0.478 -7.498 -1.375 1.00 0.69 H new ATOM 0 HG12 ILE A 13 -2.804 -9.172 -2.346 1.00 1.15 H new ATOM 0 HG13 ILE A 13 -2.569 -8.846 -0.641 1.00 1.15 H new ATOM 0 HG21 ILE A 13 -0.889 -7.349 -3.748 1.00 1.13 H new ATOM 0 HG22 ILE A 13 0.679 -8.108 -3.385 1.00 1.13 H new ATOM 0 HG23 ILE A 13 -0.697 -9.111 -3.904 1.00 1.13 H new ATOM 0 HD11 ILE A 13 -4.008 -7.105 -1.676 1.00 1.55 H new ATOM 0 HD12 ILE A 13 -2.478 -6.395 -1.108 1.00 1.55 H new ATOM 0 HD13 ILE A 13 -2.716 -6.727 -2.840 1.00 1.55 H new ATOM 223 N THR A 14 2.140 -9.749 -1.962 1.00 0.55 N ATOM 224 CA THR A 14 3.535 -9.436 -1.941 1.00 0.54 C ATOM 225 C THR A 14 3.751 -8.684 -3.209 1.00 0.55 C ATOM 226 O THR A 14 3.313 -8.996 -4.315 1.00 0.72 O ATOM 227 CB THR A 14 4.416 -10.649 -1.999 1.00 0.67 C ATOM 228 OG1 THR A 14 4.242 -11.589 -0.949 1.00 1.08 O ATOM 229 CG2 THR A 14 5.893 -10.237 -1.880 1.00 1.03 C ATOM 0 H THR A 14 1.869 -10.339 -2.749 1.00 0.55 H new ATOM 0 HA THR A 14 3.782 -8.905 -1.022 1.00 0.54 H new ATOM 0 HB THR A 14 4.138 -11.109 -2.948 1.00 0.67 H new ATOM 0 HG1 THR A 14 4.858 -12.341 -1.077 1.00 1.08 H new ATOM 0 HG21 THR A 14 6.523 -11.125 -1.923 1.00 1.03 H new ATOM 0 HG22 THR A 14 6.152 -9.568 -2.701 1.00 1.03 H new ATOM 0 HG23 THR A 14 6.053 -9.725 -0.931 1.00 1.03 H new ATOM 237 N LEU A 15 4.424 -7.533 -3.036 1.00 0.50 N ATOM 238 CA LEU A 15 4.677 -6.669 -4.146 1.00 0.55 C ATOM 239 C LEU A 15 6.143 -6.407 -4.210 1.00 0.52 C ATOM 240 O LEU A 15 6.765 -6.308 -3.153 1.00 0.58 O ATOM 241 CB LEU A 15 3.969 -5.319 -3.939 1.00 0.69 C ATOM 242 CG LEU A 15 2.434 -5.403 -3.918 1.00 0.76 C ATOM 243 CD1 LEU A 15 1.852 -4.006 -3.642 1.00 1.38 C ATOM 244 CD2 LEU A 15 1.819 -5.995 -5.199 1.00 1.55 C ATOM 0 H LEU A 15 4.788 -7.204 -2.142 1.00 0.50 H new ATOM 0 HA LEU A 15 4.313 -7.141 -5.059 1.00 0.55 H new ATOM 0 HB2 LEU A 15 4.310 -4.884 -2.999 1.00 0.69 H new ATOM 0 HB3 LEU A 15 4.273 -4.638 -4.734 1.00 0.69 H new ATOM 0 HG LEU A 15 2.170 -6.096 -3.119 1.00 0.76 H new ATOM 0 HD11 LEU A 15 0.764 -4.062 -3.626 1.00 1.38 H new ATOM 0 HD12 LEU A 15 2.211 -3.646 -2.678 1.00 1.38 H new ATOM 0 HD13 LEU A 15 2.169 -3.318 -4.426 1.00 1.38 H new ATOM 0 HD21 LEU A 15 0.733 -6.020 -5.104 1.00 1.55 H new ATOM 0 HD22 LEU A 15 2.094 -5.377 -6.054 1.00 1.55 H new ATOM 0 HD23 LEU A 15 2.193 -7.008 -5.348 1.00 1.55 H new ATOM 256 N GLU A 16 6.746 -6.374 -5.412 1.00 0.59 N ATOM 257 CA GLU A 16 8.099 -5.935 -5.566 1.00 0.63 C ATOM 258 C GLU A 16 8.161 -4.554 -6.121 1.00 0.65 C ATOM 259 O GLU A 16 7.555 -4.191 -7.127 1.00 0.81 O ATOM 260 CB GLU A 16 9.087 -6.735 -6.432 1.00 0.76 C ATOM 261 CG GLU A 16 9.293 -8.146 -5.877 1.00 1.41 C ATOM 262 CD GLU A 16 10.140 -8.965 -6.839 1.00 1.52 C ATOM 263 OE1 GLU A 16 11.304 -8.589 -7.140 1.00 1.92 O ATOM 264 OE2 GLU A 16 9.772 -10.130 -7.149 1.00 1.95 O ATOM 0 H GLU A 16 6.293 -6.653 -6.282 1.00 0.59 H new ATOM 0 HA GLU A 16 8.425 -6.060 -4.534 1.00 0.63 H new ATOM 0 HB2 GLU A 16 8.713 -6.795 -7.454 1.00 0.76 H new ATOM 0 HB3 GLU A 16 10.044 -6.214 -6.472 1.00 0.76 H new ATOM 0 HG2 GLU A 16 9.780 -8.095 -4.903 1.00 1.41 H new ATOM 0 HG3 GLU A 16 8.328 -8.631 -5.726 1.00 1.41 H new ATOM 271 N VAL A 17 8.957 -3.722 -5.426 1.00 0.61 N ATOM 272 CA VAL A 17 9.027 -2.304 -5.600 1.00 0.63 C ATOM 273 C VAL A 17 10.442 -1.840 -5.571 1.00 0.65 C ATOM 274 O VAL A 17 11.347 -2.549 -5.133 1.00 0.76 O ATOM 275 CB VAL A 17 8.256 -1.555 -4.554 1.00 0.70 C ATOM 276 CG1 VAL A 17 6.740 -1.619 -4.800 1.00 0.96 C ATOM 277 CG2 VAL A 17 8.410 -2.160 -3.147 1.00 0.92 C ATOM 0 H VAL A 17 9.589 -4.060 -4.700 1.00 0.61 H new ATOM 0 HA VAL A 17 8.579 -2.095 -6.571 1.00 0.63 H new ATOM 0 HB VAL A 17 8.659 -0.544 -4.615 1.00 0.70 H new ATOM 0 HG11 VAL A 17 6.221 -1.063 -4.019 1.00 0.96 H new ATOM 0 HG12 VAL A 17 6.510 -1.180 -5.771 1.00 0.96 H new ATOM 0 HG13 VAL A 17 6.412 -2.659 -4.785 1.00 0.96 H new ATOM 0 HG21 VAL A 17 7.829 -1.575 -2.434 1.00 0.92 H new ATOM 0 HG22 VAL A 17 8.049 -3.188 -3.152 1.00 0.92 H new ATOM 0 HG23 VAL A 17 9.461 -2.146 -2.858 1.00 0.92 H new ATOM 287 N GLU A 18 10.728 -0.595 -5.993 1.00 0.68 N ATOM 288 CA GLU A 18 11.949 0.071 -5.661 1.00 0.74 C ATOM 289 C GLU A 18 11.687 1.115 -4.631 1.00 0.71 C ATOM 290 O GLU A 18 10.535 1.505 -4.451 1.00 0.74 O ATOM 291 CB GLU A 18 12.463 0.854 -6.880 1.00 0.88 C ATOM 292 CG GLU A 18 12.895 -0.136 -7.964 1.00 1.16 C ATOM 293 CD GLU A 18 14.178 -0.909 -7.690 1.00 1.71 C ATOM 294 OE1 GLU A 18 15.293 -0.322 -7.715 1.00 2.35 O ATOM 295 OE2 GLU A 18 14.131 -2.159 -7.538 1.00 2.33 O ATOM 0 H GLU A 18 10.100 -0.041 -6.575 1.00 0.68 H new ATOM 0 HA GLU A 18 12.656 -0.686 -5.322 1.00 0.74 H new ATOM 0 HB2 GLU A 18 11.682 1.512 -7.261 1.00 0.88 H new ATOM 0 HB3 GLU A 18 13.302 1.488 -6.593 1.00 0.88 H new ATOM 0 HG2 GLU A 18 12.088 -0.853 -8.116 1.00 1.16 H new ATOM 0 HG3 GLU A 18 13.016 0.410 -8.899 1.00 1.16 H new ATOM 302 N PRO A 19 12.683 1.669 -4.005 1.00 0.74 N ATOM 303 CA PRO A 19 12.339 2.656 -3.023 1.00 0.74 C ATOM 304 C PRO A 19 11.806 3.972 -3.477 1.00 0.70 C ATOM 305 O PRO A 19 11.160 4.700 -2.726 1.00 0.74 O ATOM 306 CB PRO A 19 13.610 2.901 -2.211 1.00 0.86 C ATOM 307 CG PRO A 19 14.340 1.549 -2.220 1.00 0.95 C ATOM 308 CD PRO A 19 13.936 1.043 -3.613 1.00 0.82 C ATOM 0 HA PRO A 19 11.493 2.235 -2.480 1.00 0.74 H new ATOM 0 HB2 PRO A 19 14.221 3.685 -2.658 1.00 0.86 H new ATOM 0 HB3 PRO A 19 13.377 3.219 -1.195 1.00 0.86 H new ATOM 0 HG2 PRO A 19 15.419 1.656 -2.112 1.00 0.95 H new ATOM 0 HG3 PRO A 19 14.004 0.887 -1.422 1.00 0.95 H new ATOM 0 HD2 PRO A 19 14.716 1.277 -4.338 1.00 0.82 H new ATOM 0 HD3 PRO A 19 13.826 -0.041 -3.601 1.00 0.82 H new ATOM 316 N SER A 20 11.939 4.243 -4.787 1.00 0.70 N ATOM 317 CA SER A 20 11.514 5.433 -5.457 1.00 0.74 C ATOM 318 C SER A 20 10.152 5.379 -6.058 1.00 0.71 C ATOM 319 O SER A 20 9.685 6.378 -6.604 1.00 0.80 O ATOM 320 CB SER A 20 12.490 5.807 -6.586 1.00 0.89 C ATOM 321 OG SER A 20 12.833 4.723 -7.435 1.00 1.45 O ATOM 0 H SER A 20 12.377 3.579 -5.426 1.00 0.70 H new ATOM 0 HA SER A 20 11.493 6.177 -4.661 1.00 0.74 H new ATOM 0 HB2 SER A 20 12.046 6.600 -7.188 1.00 0.89 H new ATOM 0 HB3 SER A 20 13.401 6.212 -6.145 1.00 0.89 H new ATOM 0 HG SER A 20 13.453 5.033 -8.128 1.00 1.45 H new ATOM 327 N ASP A 21 9.392 4.285 -5.867 1.00 0.70 N ATOM 328 CA ASP A 21 8.012 4.264 -6.238 1.00 0.73 C ATOM 329 C ASP A 21 7.152 4.930 -5.220 1.00 0.64 C ATOM 330 O ASP A 21 7.263 4.838 -3.998 1.00 0.66 O ATOM 331 CB ASP A 21 7.579 2.801 -6.441 1.00 0.87 C ATOM 332 CG ASP A 21 8.302 2.065 -7.560 1.00 1.05 C ATOM 333 OD1 ASP A 21 8.540 2.637 -8.656 1.00 1.50 O ATOM 334 OD2 ASP A 21 8.571 0.837 -7.470 1.00 1.69 O ATOM 0 H ASP A 21 9.734 3.416 -5.456 1.00 0.70 H new ATOM 0 HA ASP A 21 7.890 4.823 -7.166 1.00 0.73 H new ATOM 0 HB2 ASP A 21 7.737 2.259 -5.509 1.00 0.87 H new ATOM 0 HB3 ASP A 21 6.508 2.780 -6.645 1.00 0.87 H new ATOM 339 N THR A 22 6.108 5.609 -5.728 1.00 0.63 N ATOM 340 CA THR A 22 5.079 6.309 -5.025 1.00 0.58 C ATOM 341 C THR A 22 4.075 5.311 -4.559 1.00 0.53 C ATOM 342 O THR A 22 3.969 4.245 -5.161 1.00 0.58 O ATOM 343 CB THR A 22 4.477 7.489 -5.728 1.00 0.63 C ATOM 344 OG1 THR A 22 4.065 7.147 -7.043 1.00 0.70 O ATOM 345 CG2 THR A 22 5.445 8.679 -5.847 1.00 0.75 C ATOM 0 H THR A 22 5.974 5.672 -6.737 1.00 0.63 H new ATOM 0 HA THR A 22 5.547 6.800 -4.172 1.00 0.58 H new ATOM 0 HB THR A 22 3.626 7.781 -5.113 1.00 0.63 H new ATOM 0 HG1 THR A 22 3.675 7.933 -7.478 1.00 0.70 H new ATOM 0 HG21 THR A 22 4.950 9.500 -6.365 1.00 0.75 H new ATOM 0 HG22 THR A 22 5.744 9.006 -4.851 1.00 0.75 H new ATOM 0 HG23 THR A 22 6.328 8.375 -6.409 1.00 0.75 H new ATOM 353 N ILE A 23 3.292 5.684 -3.531 1.00 0.51 N ATOM 354 CA ILE A 23 2.241 4.948 -2.899 1.00 0.48 C ATOM 355 C ILE A 23 1.224 4.818 -3.981 1.00 0.48 C ATOM 356 O ILE A 23 0.635 3.750 -4.139 1.00 0.51 O ATOM 357 CB ILE A 23 1.868 5.704 -1.659 1.00 0.52 C ATOM 358 CG1 ILE A 23 3.038 5.587 -0.666 1.00 0.60 C ATOM 359 CG2 ILE A 23 0.538 5.103 -1.173 1.00 0.61 C ATOM 360 CD1 ILE A 23 3.282 4.159 -0.179 1.00 0.73 C ATOM 0 H ILE A 23 3.410 6.600 -3.098 1.00 0.51 H new ATOM 0 HA ILE A 23 2.453 3.944 -2.532 1.00 0.48 H new ATOM 0 HB ILE A 23 1.709 6.772 -1.807 1.00 0.52 H new ATOM 0 HG12 ILE A 23 3.945 5.961 -1.140 1.00 0.60 H new ATOM 0 HG13 ILE A 23 2.840 6.227 0.194 1.00 0.60 H new ATOM 0 HG21 ILE A 23 0.216 5.617 -0.268 1.00 0.61 H new ATOM 0 HG22 ILE A 23 -0.220 5.222 -1.947 1.00 0.61 H new ATOM 0 HG23 ILE A 23 0.674 4.043 -0.959 1.00 0.61 H new ATOM 0 HD11 ILE A 23 4.120 4.150 0.518 1.00 0.73 H new ATOM 0 HD12 ILE A 23 2.389 3.788 0.324 1.00 0.73 H new ATOM 0 HD13 ILE A 23 3.511 3.518 -1.031 1.00 0.73 H new ATOM 372 N GLU A 24 0.982 5.795 -4.873 1.00 0.50 N ATOM 373 CA GLU A 24 0.185 5.725 -6.058 1.00 0.53 C ATOM 374 C GLU A 24 0.523 4.662 -7.046 1.00 0.50 C ATOM 375 O GLU A 24 -0.342 3.929 -7.522 1.00 0.55 O ATOM 376 CB GLU A 24 0.341 7.094 -6.740 1.00 0.64 C ATOM 377 CG GLU A 24 -0.596 7.390 -7.912 1.00 0.95 C ATOM 378 CD GLU A 24 -0.496 8.806 -8.464 1.00 1.05 C ATOM 379 OE1 GLU A 24 0.581 9.456 -8.390 1.00 1.62 O ATOM 380 OE2 GLU A 24 -1.556 9.373 -8.841 1.00 1.56 O ATOM 0 H GLU A 24 1.385 6.724 -4.750 1.00 0.50 H new ATOM 0 HA GLU A 24 -0.825 5.467 -5.741 1.00 0.53 H new ATOM 0 HB2 GLU A 24 0.197 7.868 -5.986 1.00 0.64 H new ATOM 0 HB3 GLU A 24 1.368 7.182 -7.095 1.00 0.64 H new ATOM 0 HG2 GLU A 24 -0.384 6.685 -8.716 1.00 0.95 H new ATOM 0 HG3 GLU A 24 -1.623 7.210 -7.593 1.00 0.95 H new ATOM 387 N ASN A 25 1.828 4.529 -7.344 1.00 0.51 N ATOM 388 CA ASN A 25 2.286 3.431 -8.136 1.00 0.52 C ATOM 389 C ASN A 25 2.110 2.080 -7.534 1.00 0.47 C ATOM 390 O ASN A 25 1.705 1.124 -8.193 1.00 0.53 O ATOM 391 CB ASN A 25 3.738 3.839 -8.441 1.00 0.64 C ATOM 392 CG ASN A 25 4.386 2.939 -9.482 1.00 1.23 C ATOM 393 OD1 ASN A 25 4.976 1.903 -9.178 1.00 2.13 O ATOM 394 ND2 ASN A 25 4.117 3.316 -10.761 1.00 1.57 N ATOM 0 H ASN A 25 2.558 5.174 -7.041 1.00 0.51 H new ATOM 0 HA ASN A 25 1.689 3.281 -9.035 1.00 0.52 H new ATOM 0 HB2 ASN A 25 3.756 4.870 -8.794 1.00 0.64 H new ATOM 0 HB3 ASN A 25 4.323 3.806 -7.522 1.00 0.64 H new ATOM 0 HD21 ASN A 25 4.409 2.725 -11.539 1.00 1.57 H new ATOM 0 HD22 ASN A 25 3.623 4.190 -10.942 1.00 1.57 H new ATOM 401 N VAL A 26 2.301 1.912 -6.213 1.00 0.45 N ATOM 402 CA VAL A 26 1.940 0.774 -5.426 1.00 0.44 C ATOM 403 C VAL A 26 0.513 0.360 -5.548 1.00 0.40 C ATOM 404 O VAL A 26 0.205 -0.803 -5.803 1.00 0.44 O ATOM 405 CB VAL A 26 2.342 0.889 -3.985 1.00 0.50 C ATOM 406 CG1 VAL A 26 1.896 -0.335 -3.169 1.00 0.60 C ATOM 407 CG2 VAL A 26 3.874 1.010 -4.029 1.00 0.62 C ATOM 0 H VAL A 26 2.746 2.636 -5.649 1.00 0.45 H new ATOM 0 HA VAL A 26 2.530 -0.029 -5.869 1.00 0.44 H new ATOM 0 HB VAL A 26 1.872 1.741 -3.494 1.00 0.50 H new ATOM 0 HG11 VAL A 26 2.206 -0.213 -2.131 1.00 0.60 H new ATOM 0 HG12 VAL A 26 0.811 -0.427 -3.215 1.00 0.60 H new ATOM 0 HG13 VAL A 26 2.354 -1.234 -3.581 1.00 0.60 H new ATOM 0 HG21 VAL A 26 4.261 1.099 -3.014 1.00 0.62 H new ATOM 0 HG22 VAL A 26 4.296 0.123 -4.501 1.00 0.62 H new ATOM 0 HG23 VAL A 26 4.153 1.894 -4.603 1.00 0.62 H new ATOM 417 N LYS A 27 -0.429 1.319 -5.510 1.00 0.40 N ATOM 418 CA LYS A 27 -1.820 1.081 -5.740 1.00 0.41 C ATOM 419 C LYS A 27 -2.145 0.574 -7.104 1.00 0.38 C ATOM 420 O LYS A 27 -2.949 -0.338 -7.292 1.00 0.42 O ATOM 421 CB LYS A 27 -2.636 2.329 -5.365 1.00 0.51 C ATOM 422 CG LYS A 27 -2.350 2.860 -3.959 1.00 0.76 C ATOM 423 CD LYS A 27 -2.732 4.310 -3.659 1.00 0.82 C ATOM 424 CE LYS A 27 -4.241 4.476 -3.460 1.00 1.22 C ATOM 425 NZ LYS A 27 -4.627 5.905 -3.483 1.00 1.11 N ATOM 0 H LYS A 27 -0.214 2.296 -5.312 1.00 0.40 H new ATOM 0 HA LYS A 27 -2.108 0.260 -5.084 1.00 0.41 H new ATOM 0 HB2 LYS A 27 -2.429 3.117 -6.089 1.00 0.51 H new ATOM 0 HB3 LYS A 27 -3.697 2.094 -5.445 1.00 0.51 H new ATOM 0 HG2 LYS A 27 -2.871 2.221 -3.246 1.00 0.76 H new ATOM 0 HG3 LYS A 27 -1.283 2.747 -3.768 1.00 0.76 H new ATOM 0 HD2 LYS A 27 -2.209 4.645 -2.763 1.00 0.82 H new ATOM 0 HD3 LYS A 27 -2.402 4.949 -4.478 1.00 0.82 H new ATOM 0 HE2 LYS A 27 -4.776 3.939 -4.243 1.00 1.22 H new ATOM 0 HE3 LYS A 27 -4.537 4.031 -2.510 1.00 1.22 H new ATOM 0 HZ1 LYS A 27 -5.654 5.989 -3.346 1.00 1.11 H new ATOM 0 HZ2 LYS A 27 -4.133 6.410 -2.720 1.00 1.11 H new ATOM 0 HZ3 LYS A 27 -4.365 6.321 -4.400 1.00 1.11 H new ATOM 439 N ALA A 28 -1.574 1.207 -8.143 1.00 0.39 N ATOM 440 CA ALA A 28 -1.643 0.798 -9.512 1.00 0.39 C ATOM 441 C ALA A 28 -1.152 -0.595 -9.711 1.00 0.36 C ATOM 442 O ALA A 28 -1.744 -1.375 -10.456 1.00 0.42 O ATOM 443 CB ALA A 28 -1.049 1.849 -10.465 1.00 0.51 C ATOM 0 H ALA A 28 -1.029 2.060 -8.019 1.00 0.39 H new ATOM 0 HA ALA A 28 -2.695 0.750 -9.793 1.00 0.39 H new ATOM 0 HB1 ALA A 28 -1.125 1.493 -11.492 1.00 0.51 H new ATOM 0 HB2 ALA A 28 -1.600 2.784 -10.364 1.00 0.51 H new ATOM 0 HB3 ALA A 28 -0.001 2.016 -10.215 1.00 0.51 H new ATOM 449 N LYS A 29 -0.101 -1.005 -8.981 1.00 0.39 N ATOM 450 CA LYS A 29 0.405 -2.342 -8.943 1.00 0.43 C ATOM 451 C LYS A 29 -0.529 -3.296 -8.281 1.00 0.44 C ATOM 452 O LYS A 29 -0.543 -4.450 -8.705 1.00 0.54 O ATOM 453 CB LYS A 29 1.817 -2.252 -8.342 1.00 0.54 C ATOM 454 CG LYS A 29 2.679 -3.490 -8.598 1.00 0.65 C ATOM 455 CD LYS A 29 4.168 -3.219 -8.377 1.00 1.08 C ATOM 456 CE LYS A 29 4.989 -3.406 -9.655 1.00 1.24 C ATOM 457 NZ LYS A 29 6.424 -3.128 -9.425 1.00 1.44 N ATOM 0 H LYS A 29 0.426 -0.368 -8.383 1.00 0.39 H new ATOM 0 HA LYS A 29 0.481 -2.777 -9.939 1.00 0.43 H new ATOM 0 HB2 LYS A 29 2.322 -1.378 -8.754 1.00 0.54 H new ATOM 0 HB3 LYS A 29 1.734 -2.095 -7.267 1.00 0.54 H new ATOM 0 HG2 LYS A 29 2.357 -4.296 -7.939 1.00 0.65 H new ATOM 0 HG3 LYS A 29 2.523 -3.833 -9.621 1.00 0.65 H new ATOM 0 HD2 LYS A 29 4.299 -2.201 -8.009 1.00 1.08 H new ATOM 0 HD3 LYS A 29 4.546 -3.888 -7.604 1.00 1.08 H new ATOM 0 HE2 LYS A 29 4.869 -4.426 -10.019 1.00 1.24 H new ATOM 0 HE3 LYS A 29 4.609 -2.743 -10.433 1.00 1.24 H new ATOM 0 HZ1 LYS A 29 6.980 -3.486 -10.228 1.00 1.44 H new ATOM 0 HZ2 LYS A 29 6.569 -2.102 -9.334 1.00 1.44 H new ATOM 0 HZ3 LYS A 29 6.733 -3.600 -8.551 1.00 1.44 H new ATOM 471 N ILE A 30 -1.337 -2.874 -7.292 1.00 0.41 N ATOM 472 CA ILE A 30 -2.325 -3.750 -6.743 1.00 0.44 C ATOM 473 C ILE A 30 -3.370 -3.985 -7.778 1.00 0.45 C ATOM 474 O ILE A 30 -3.932 -5.071 -7.907 1.00 0.56 O ATOM 475 CB ILE A 30 -2.874 -3.236 -5.445 1.00 0.45 C ATOM 476 CG1 ILE A 30 -1.916 -3.566 -4.288 1.00 0.52 C ATOM 477 CG2 ILE A 30 -4.207 -3.875 -5.024 1.00 0.56 C ATOM 478 CD1 ILE A 30 -2.177 -2.611 -3.123 1.00 1.32 C ATOM 0 H ILE A 30 -1.308 -1.942 -6.878 1.00 0.41 H new ATOM 0 HA ILE A 30 -1.873 -4.708 -6.486 1.00 0.44 H new ATOM 0 HB ILE A 30 -3.007 -2.169 -5.622 1.00 0.45 H new ATOM 0 HG12 ILE A 30 -2.059 -4.597 -3.966 1.00 0.52 H new ATOM 0 HG13 ILE A 30 -0.882 -3.477 -4.621 1.00 0.52 H new ATOM 0 HG21 ILE A 30 -4.532 -3.447 -4.076 1.00 0.56 H new ATOM 0 HG22 ILE A 30 -4.961 -3.681 -5.787 1.00 0.56 H new ATOM 0 HG23 ILE A 30 -4.075 -4.951 -4.910 1.00 0.56 H new ATOM 0 HD11 ILE A 30 -1.498 -2.844 -2.302 1.00 1.32 H new ATOM 0 HD12 ILE A 30 -2.012 -1.584 -3.450 1.00 1.32 H new ATOM 0 HD13 ILE A 30 -3.207 -2.723 -2.785 1.00 1.32 H new ATOM 490 N GLN A 31 -3.808 -2.963 -8.536 1.00 0.41 N ATOM 491 CA GLN A 31 -4.725 -3.049 -9.629 1.00 0.48 C ATOM 492 C GLN A 31 -4.336 -4.037 -10.675 1.00 0.52 C ATOM 493 O GLN A 31 -5.138 -4.839 -11.152 1.00 0.66 O ATOM 494 CB GLN A 31 -5.066 -1.662 -10.200 1.00 0.52 C ATOM 495 CG GLN A 31 -6.230 -1.669 -11.193 1.00 0.70 C ATOM 496 CD GLN A 31 -6.737 -0.294 -11.605 1.00 0.97 C ATOM 497 OE1 GLN A 31 -7.901 0.052 -11.407 1.00 1.70 O ATOM 498 NE2 GLN A 31 -5.806 0.495 -12.204 1.00 1.43 N ATOM 0 H GLN A 31 -3.496 -2.006 -8.371 1.00 0.41 H new ATOM 0 HA GLN A 31 -5.647 -3.454 -9.212 1.00 0.48 H new ATOM 0 HB2 GLN A 31 -5.308 -0.990 -9.376 1.00 0.52 H new ATOM 0 HB3 GLN A 31 -4.183 -1.256 -10.693 1.00 0.52 H new ATOM 0 HG2 GLN A 31 -5.920 -2.208 -12.088 1.00 0.70 H new ATOM 0 HG3 GLN A 31 -7.057 -2.228 -10.755 1.00 0.70 H new ATOM 0 HE21 GLN A 31 -4.856 0.150 -12.340 1.00 1.43 H new ATOM 0 HE22 GLN A 31 -6.058 1.432 -12.518 1.00 1.43 H new ATOM 507 N ASP A 32 -3.056 -4.039 -11.086 1.00 0.50 N ATOM 508 CA ASP A 32 -2.465 -5.075 -11.875 1.00 0.60 C ATOM 509 C ASP A 32 -2.640 -6.389 -11.194 1.00 0.65 C ATOM 510 O ASP A 32 -3.369 -7.208 -11.751 1.00 0.81 O ATOM 511 CB ASP A 32 -1.060 -4.664 -12.346 1.00 0.67 C ATOM 512 CG ASP A 32 -0.662 -5.572 -13.502 1.00 0.91 C ATOM 513 OD1 ASP A 32 -1.493 -5.736 -14.433 1.00 1.51 O ATOM 514 OD2 ASP A 32 0.477 -6.109 -13.448 1.00 1.55 O ATOM 0 H ASP A 32 -2.405 -3.287 -10.859 1.00 0.50 H new ATOM 0 HA ASP A 32 -2.982 -5.223 -12.823 1.00 0.60 H new ATOM 0 HB2 ASP A 32 -1.055 -3.621 -12.663 1.00 0.67 H new ATOM 0 HB3 ASP A 32 -0.344 -4.753 -11.529 1.00 0.67 H new ATOM 519 N LYS A 33 -2.004 -6.672 -10.044 1.00 0.62 N ATOM 520 CA LYS A 33 -2.053 -7.976 -9.456 1.00 0.73 C ATOM 521 C LYS A 33 -3.370 -8.555 -9.067 1.00 0.69 C ATOM 522 O LYS A 33 -3.701 -9.681 -9.434 1.00 0.83 O ATOM 523 CB LYS A 33 -1.032 -7.981 -8.307 1.00 0.85 C ATOM 524 CG LYS A 33 -0.604 -9.393 -7.906 1.00 1.31 C ATOM 525 CD LYS A 33 0.598 -9.541 -6.970 1.00 1.71 C ATOM 526 CE LYS A 33 1.965 -9.371 -7.637 1.00 2.26 C ATOM 527 NZ LYS A 33 3.058 -9.990 -6.855 1.00 2.62 N ATOM 0 H LYS A 33 -1.452 -5.994 -9.518 1.00 0.62 H new ATOM 0 HA LYS A 33 -1.805 -8.672 -10.257 1.00 0.73 H new ATOM 0 HB2 LYS A 33 -0.153 -7.410 -8.605 1.00 0.85 H new ATOM 0 HB3 LYS A 33 -1.462 -7.476 -7.442 1.00 0.85 H new ATOM 0 HG2 LYS A 33 -1.457 -9.879 -7.433 1.00 1.31 H new ATOM 0 HG3 LYS A 33 -0.387 -9.948 -8.819 1.00 1.31 H new ATOM 0 HD2 LYS A 33 0.508 -8.807 -6.169 1.00 1.71 H new ATOM 0 HD3 LYS A 33 0.558 -10.526 -6.505 1.00 1.71 H new ATOM 0 HE2 LYS A 33 1.938 -9.815 -8.632 1.00 2.26 H new ATOM 0 HE3 LYS A 33 2.172 -8.309 -7.768 1.00 2.26 H new ATOM 0 HZ1 LYS A 33 3.974 -9.639 -7.201 1.00 2.62 H new ATOM 0 HZ2 LYS A 33 2.949 -9.743 -5.851 1.00 2.62 H new ATOM 0 HZ3 LYS A 33 3.020 -11.024 -6.963 1.00 2.62 H new ATOM 541 N GLU A 34 -4.126 -7.822 -8.232 1.00 0.63 N ATOM 542 CA GLU A 34 -5.314 -8.217 -7.541 1.00 0.67 C ATOM 543 C GLU A 34 -6.567 -7.849 -8.258 1.00 0.69 C ATOM 544 O GLU A 34 -7.438 -8.681 -8.508 1.00 0.95 O ATOM 545 CB GLU A 34 -5.332 -7.694 -6.094 1.00 0.73 C ATOM 546 CG GLU A 34 -4.183 -8.257 -5.254 1.00 0.83 C ATOM 547 CD GLU A 34 -4.488 -9.710 -4.924 1.00 0.95 C ATOM 548 OE1 GLU A 34 -5.457 -10.014 -4.179 1.00 1.48 O ATOM 549 OE2 GLU A 34 -3.739 -10.648 -5.308 1.00 1.37 O ATOM 0 H GLU A 34 -3.878 -6.855 -8.021 1.00 0.63 H new ATOM 0 HA GLU A 34 -5.286 -9.306 -7.511 1.00 0.67 H new ATOM 0 HB2 GLU A 34 -5.272 -6.606 -6.103 1.00 0.73 H new ATOM 0 HB3 GLU A 34 -6.282 -7.957 -5.628 1.00 0.73 H new ATOM 0 HG2 GLU A 34 -3.243 -8.183 -5.801 1.00 0.83 H new ATOM 0 HG3 GLU A 34 -4.065 -7.678 -4.338 1.00 0.83 H new ATOM 556 N GLY A 35 -6.677 -6.569 -8.653 1.00 0.63 N ATOM 557 CA GLY A 35 -7.750 -6.056 -9.447 1.00 0.68 C ATOM 558 C GLY A 35 -8.560 -4.974 -8.820 1.00 0.76 C ATOM 559 O GLY A 35 -9.735 -4.883 -9.171 1.00 1.12 O ATOM 0 H GLY A 35 -5.987 -5.859 -8.408 1.00 0.63 H new ATOM 0 HA2 GLY A 35 -7.337 -5.679 -10.383 1.00 0.68 H new ATOM 0 HA3 GLY A 35 -8.415 -6.881 -9.702 1.00 0.68 H new ATOM 563 N ILE A 36 -8.055 -4.183 -7.856 1.00 0.70 N ATOM 564 CA ILE A 36 -8.841 -3.230 -7.137 1.00 0.76 C ATOM 565 C ILE A 36 -8.539 -1.868 -7.659 1.00 0.71 C ATOM 566 O ILE A 36 -7.356 -1.559 -7.788 1.00 0.73 O ATOM 567 CB ILE A 36 -8.467 -3.284 -5.686 1.00 0.88 C ATOM 568 CG1 ILE A 36 -8.230 -4.725 -5.202 1.00 0.91 C ATOM 569 CG2 ILE A 36 -9.545 -2.475 -4.945 1.00 1.55 C ATOM 570 CD1 ILE A 36 -9.440 -5.649 -5.330 1.00 1.16 C ATOM 0 H ILE A 36 -7.076 -4.207 -7.570 1.00 0.70 H new ATOM 0 HA ILE A 36 -9.901 -3.454 -7.258 1.00 0.76 H new ATOM 0 HB ILE A 36 -7.499 -2.829 -5.478 1.00 0.88 H new ATOM 0 HG12 ILE A 36 -7.402 -5.152 -5.768 1.00 0.91 H new ATOM 0 HG13 ILE A 36 -7.921 -4.697 -4.157 1.00 0.91 H new ATOM 0 HG21 ILE A 36 -9.330 -2.475 -3.876 1.00 1.55 H new ATOM 0 HG22 ILE A 36 -9.548 -1.449 -5.314 1.00 1.55 H new ATOM 0 HG23 ILE A 36 -10.522 -2.926 -5.118 1.00 1.55 H new ATOM 0 HD11 ILE A 36 -9.179 -6.642 -4.965 1.00 1.16 H new ATOM 0 HD12 ILE A 36 -10.266 -5.251 -4.740 1.00 1.16 H new ATOM 0 HD13 ILE A 36 -9.739 -5.714 -6.376 1.00 1.16 H new ATOM 582 N PRO A 37 -9.353 -0.901 -7.963 1.00 0.75 N ATOM 583 CA PRO A 37 -8.988 0.405 -8.431 1.00 0.79 C ATOM 584 C PRO A 37 -8.281 1.264 -7.439 1.00 0.75 C ATOM 585 O PRO A 37 -8.684 1.195 -6.278 1.00 0.75 O ATOM 586 CB PRO A 37 -10.308 1.070 -8.813 1.00 0.95 C ATOM 587 CG PRO A 37 -11.212 -0.119 -9.176 1.00 1.02 C ATOM 588 CD PRO A 37 -10.806 -0.991 -7.977 1.00 0.85 C ATOM 0 HA PRO A 37 -8.277 0.293 -9.249 1.00 0.79 H new ATOM 0 HB2 PRO A 37 -10.719 1.651 -7.987 1.00 0.95 H new ATOM 0 HB3 PRO A 37 -10.186 1.753 -9.653 1.00 0.95 H new ATOM 0 HG2 PRO A 37 -12.273 0.130 -9.193 1.00 1.02 H new ATOM 0 HG3 PRO A 37 -10.974 -0.568 -10.141 1.00 1.02 H new ATOM 0 HD2 PRO A 37 -11.239 -0.621 -7.048 1.00 0.85 H new ATOM 0 HD3 PRO A 37 -11.143 -2.021 -8.098 1.00 0.85 H new ATOM 596 N PRO A 38 -7.256 1.993 -7.764 1.00 0.81 N ATOM 597 CA PRO A 38 -6.462 2.862 -6.945 1.00 0.85 C ATOM 598 C PRO A 38 -7.290 3.937 -6.328 1.00 0.89 C ATOM 599 O PRO A 38 -6.818 4.433 -5.306 1.00 0.99 O ATOM 600 CB PRO A 38 -5.291 3.332 -7.805 1.00 1.01 C ATOM 601 CG PRO A 38 -5.868 3.313 -9.230 1.00 1.25 C ATOM 602 CD PRO A 38 -6.779 2.077 -9.136 1.00 0.98 C ATOM 0 HA PRO A 38 -6.049 2.351 -6.075 1.00 0.85 H new ATOM 0 HB2 PRO A 38 -4.957 4.330 -7.520 1.00 1.01 H new ATOM 0 HB3 PRO A 38 -4.431 2.669 -7.710 1.00 1.01 H new ATOM 0 HG2 PRO A 38 -6.422 4.221 -9.467 1.00 1.25 H new ATOM 0 HG3 PRO A 38 -5.095 3.204 -9.991 1.00 1.25 H new ATOM 0 HD2 PRO A 38 -7.616 2.163 -9.829 1.00 0.98 H new ATOM 0 HD3 PRO A 38 -6.231 1.175 -9.408 1.00 0.98 H new ATOM 610 N ASP A 39 -8.469 4.243 -6.898 1.00 0.96 N ATOM 611 CA ASP A 39 -9.350 5.224 -6.342 1.00 1.11 C ATOM 612 C ASP A 39 -9.861 4.889 -4.983 1.00 1.00 C ATOM 613 O ASP A 39 -10.040 5.679 -4.057 1.00 1.14 O ATOM 614 CB ASP A 39 -10.562 5.429 -7.266 1.00 1.39 C ATOM 615 CG ASP A 39 -10.137 5.872 -8.659 1.00 1.73 C ATOM 616 OD1 ASP A 39 -9.525 6.952 -8.882 1.00 2.25 O ATOM 617 OD2 ASP A 39 -10.422 5.071 -9.587 1.00 2.23 O ATOM 0 H ASP A 39 -8.815 3.806 -7.752 1.00 0.96 H new ATOM 0 HA ASP A 39 -8.750 6.129 -6.252 1.00 1.11 H new ATOM 0 HB2 ASP A 39 -11.128 4.500 -7.336 1.00 1.39 H new ATOM 0 HB3 ASP A 39 -11.228 6.176 -6.833 1.00 1.39 H new ATOM 622 N GLN A 40 -10.190 3.615 -4.704 1.00 0.87 N ATOM 623 CA GLN A 40 -10.800 3.028 -3.552 1.00 0.84 C ATOM 624 C GLN A 40 -9.797 2.888 -2.459 1.00 0.67 C ATOM 625 O GLN A 40 -10.100 2.990 -1.272 1.00 0.80 O ATOM 626 CB GLN A 40 -11.445 1.652 -3.788 1.00 0.95 C ATOM 627 CG GLN A 40 -12.671 1.732 -4.699 1.00 1.32 C ATOM 628 CD GLN A 40 -13.215 0.321 -4.868 1.00 1.48 C ATOM 629 OE1 GLN A 40 -13.035 -0.598 -4.070 1.00 1.70 O ATOM 630 NE2 GLN A 40 -14.042 0.202 -5.940 1.00 2.02 N ATOM 0 H GLN A 40 -9.995 2.892 -5.397 1.00 0.87 H new ATOM 0 HA GLN A 40 -11.605 3.712 -3.285 1.00 0.84 H new ATOM 0 HB2 GLN A 40 -10.710 0.980 -4.231 1.00 0.95 H new ATOM 0 HB3 GLN A 40 -11.735 1.220 -2.830 1.00 0.95 H new ATOM 0 HG2 GLN A 40 -13.428 2.384 -4.264 1.00 1.32 H new ATOM 0 HG3 GLN A 40 -12.402 2.156 -5.666 1.00 1.32 H new ATOM 0 HE21 GLN A 40 -14.165 0.987 -6.579 1.00 2.02 H new ATOM 0 HE22 GLN A 40 -14.540 -0.673 -6.105 1.00 2.02 H new ATOM 639 N GLN A 41 -8.518 2.689 -2.827 1.00 0.56 N ATOM 640 CA GLN A 41 -7.559 2.225 -1.873 1.00 0.51 C ATOM 641 C GLN A 41 -7.062 3.316 -0.987 1.00 0.49 C ATOM 642 O GLN A 41 -6.980 4.478 -1.380 1.00 0.65 O ATOM 643 CB GLN A 41 -6.361 1.648 -2.646 1.00 0.67 C ATOM 644 CG GLN A 41 -6.689 0.405 -3.477 1.00 0.69 C ATOM 645 CD GLN A 41 -5.403 -0.098 -4.115 1.00 0.56 C ATOM 646 OE1 GLN A 41 -4.319 -0.195 -3.541 1.00 0.66 O ATOM 647 NE2 GLN A 41 -5.476 -0.423 -5.433 1.00 0.61 N ATOM 0 H GLN A 41 -8.153 2.846 -3.766 1.00 0.56 H new ATOM 0 HA GLN A 41 -8.043 1.479 -1.243 1.00 0.51 H new ATOM 0 HB2 GLN A 41 -5.964 2.419 -3.307 1.00 0.67 H new ATOM 0 HB3 GLN A 41 -5.571 1.399 -1.937 1.00 0.67 H new ATOM 0 HG2 GLN A 41 -7.127 -0.368 -2.846 1.00 0.69 H new ATOM 0 HG3 GLN A 41 -7.425 0.645 -4.245 1.00 0.69 H new ATOM 0 HE21 GLN A 41 -6.365 -0.350 -5.928 1.00 0.61 H new ATOM 0 HE22 GLN A 41 -4.642 -0.740 -5.927 1.00 0.61 H new ATOM 656 N ARG A 42 -6.675 2.946 0.247 1.00 0.47 N ATOM 657 CA ARG A 42 -5.953 3.778 1.158 1.00 0.55 C ATOM 658 C ARG A 42 -4.945 2.901 1.818 1.00 0.46 C ATOM 659 O ARG A 42 -5.144 1.687 1.804 1.00 0.52 O ATOM 660 CB ARG A 42 -6.755 4.495 2.257 1.00 0.73 C ATOM 661 CG ARG A 42 -7.516 5.724 1.751 1.00 1.04 C ATOM 662 CD ARG A 42 -7.747 6.857 2.753 1.00 1.28 C ATOM 663 NE ARG A 42 -8.591 7.850 2.032 1.00 1.69 N ATOM 664 CZ ARG A 42 -9.420 8.764 2.616 1.00 2.19 C ATOM 665 NH1 ARG A 42 -9.530 8.941 3.965 1.00 2.34 N ATOM 666 NH2 ARG A 42 -10.226 9.521 1.816 1.00 2.78 N ATOM 0 H ARG A 42 -6.876 2.021 0.627 1.00 0.47 H new ATOM 0 HA ARG A 42 -5.548 4.592 0.557 1.00 0.55 H new ATOM 0 HB2 ARG A 42 -7.464 3.793 2.696 1.00 0.73 H new ATOM 0 HB3 ARG A 42 -6.075 4.800 3.052 1.00 0.73 H new ATOM 0 HG2 ARG A 42 -6.973 6.131 0.898 1.00 1.04 H new ATOM 0 HG3 ARG A 42 -8.487 5.394 1.383 1.00 1.04 H new ATOM 0 HD2 ARG A 42 -8.247 6.493 3.651 1.00 1.28 H new ATOM 0 HD3 ARG A 42 -6.803 7.300 3.071 1.00 1.28 H new ATOM 0 HE ARG A 42 -8.546 7.847 1.013 1.00 1.69 H new ATOM 0 HH11 ARG A 42 -8.972 8.371 4.601 1.00 2.34 H new ATOM 0 HH12 ARG A 42 -10.170 9.643 4.337 1.00 2.34 H new ATOM 0 HH21 ARG A 42 -10.201 9.398 0.804 1.00 2.78 H new ATOM 0 HH22 ARG A 42 -10.854 10.210 2.230 1.00 2.78 H new ATOM 680 N LEU A 43 -3.838 3.461 2.337 1.00 0.46 N ATOM 681 CA LEU A 43 -2.788 2.688 2.923 1.00 0.42 C ATOM 682 C LEU A 43 -2.307 3.302 4.193 1.00 0.43 C ATOM 683 O LEU A 43 -1.937 4.476 4.231 1.00 0.55 O ATOM 684 CB LEU A 43 -1.674 2.441 1.892 1.00 0.55 C ATOM 685 CG LEU A 43 -1.931 1.583 0.642 1.00 0.65 C ATOM 686 CD1 LEU A 43 -0.890 1.789 -0.471 1.00 1.17 C ATOM 687 CD2 LEU A 43 -1.990 0.099 1.041 1.00 1.12 C ATOM 0 H LEU A 43 -3.669 4.467 2.350 1.00 0.46 H new ATOM 0 HA LEU A 43 -3.174 1.709 3.205 1.00 0.42 H new ATOM 0 HB2 LEU A 43 -1.337 3.418 1.545 1.00 0.55 H new ATOM 0 HB3 LEU A 43 -0.839 1.986 2.426 1.00 0.55 H new ATOM 0 HG LEU A 43 -2.886 1.907 0.229 1.00 0.65 H new ATOM 0 HD11 LEU A 43 -1.135 1.152 -1.321 1.00 1.17 H new ATOM 0 HD12 LEU A 43 -0.896 2.832 -0.786 1.00 1.17 H new ATOM 0 HD13 LEU A 43 0.100 1.529 -0.096 1.00 1.17 H new ATOM 0 HD21 LEU A 43 -2.172 -0.509 0.155 1.00 1.12 H new ATOM 0 HD22 LEU A 43 -1.043 -0.194 1.494 1.00 1.12 H new ATOM 0 HD23 LEU A 43 -2.797 -0.053 1.758 1.00 1.12 H new ATOM 699 N ILE A 44 -2.328 2.437 5.222 1.00 0.42 N ATOM 700 CA ILE A 44 -1.785 2.815 6.491 1.00 0.46 C ATOM 701 C ILE A 44 -0.476 2.114 6.610 1.00 0.42 C ATOM 702 O ILE A 44 -0.280 1.006 6.113 1.00 0.53 O ATOM 703 CB ILE A 44 -2.705 2.414 7.606 1.00 0.58 C ATOM 704 CG1 ILE A 44 -4.190 2.767 7.422 1.00 1.05 C ATOM 705 CG2 ILE A 44 -2.289 2.753 9.047 1.00 1.38 C ATOM 706 CD1 ILE A 44 -4.598 4.232 7.566 1.00 1.27 C ATOM 0 H ILE A 44 -2.713 1.493 5.180 1.00 0.42 H new ATOM 0 HA ILE A 44 -1.662 3.896 6.560 1.00 0.46 H new ATOM 0 HB ILE A 44 -2.582 1.337 7.495 1.00 0.58 H new ATOM 0 HG12 ILE A 44 -4.494 2.431 6.431 1.00 1.05 H new ATOM 0 HG13 ILE A 44 -4.764 2.187 8.145 1.00 1.05 H new ATOM 0 HG21 ILE A 44 -3.054 2.401 9.739 1.00 1.38 H new ATOM 0 HG22 ILE A 44 -1.341 2.267 9.276 1.00 1.38 H new ATOM 0 HG23 ILE A 44 -2.177 3.832 9.149 1.00 1.38 H new ATOM 0 HD11 ILE A 44 -5.673 4.327 7.410 1.00 1.27 H new ATOM 0 HD12 ILE A 44 -4.344 4.584 8.566 1.00 1.27 H new ATOM 0 HD13 ILE A 44 -4.069 4.831 6.825 1.00 1.27 H new ATOM 718 N PHE A 45 0.560 2.686 7.249 1.00 0.42 N ATOM 719 CA PHE A 45 1.713 1.939 7.644 1.00 0.46 C ATOM 720 C PHE A 45 1.932 2.409 9.042 1.00 0.68 C ATOM 721 O PHE A 45 1.884 3.614 9.280 1.00 1.50 O ATOM 722 CB PHE A 45 2.946 2.070 6.735 1.00 0.56 C ATOM 723 CG PHE A 45 4.094 1.274 7.251 1.00 0.64 C ATOM 724 CD1 PHE A 45 4.129 -0.099 7.288 1.00 1.19 C ATOM 725 CD2 PHE A 45 5.204 1.999 7.618 1.00 1.08 C ATOM 726 CE1 PHE A 45 5.222 -0.737 7.826 1.00 1.33 C ATOM 727 CE2 PHE A 45 6.244 1.359 8.252 1.00 1.20 C ATOM 728 CZ PHE A 45 6.266 -0.012 8.350 1.00 1.02 C ATOM 0 H PHE A 45 0.598 3.675 7.494 1.00 0.42 H new ATOM 0 HA PHE A 45 1.547 0.865 7.562 1.00 0.46 H new ATOM 0 HB2 PHE A 45 2.694 1.736 5.729 1.00 0.56 H new ATOM 0 HB3 PHE A 45 3.234 3.119 6.660 1.00 0.56 H new ATOM 0 HD1 PHE A 45 3.303 -0.674 6.897 1.00 1.19 H new ATOM 0 HD2 PHE A 45 5.258 3.058 7.411 1.00 1.08 H new ATOM 0 HE1 PHE A 45 5.261 -1.816 7.837 1.00 1.33 H new ATOM 0 HE2 PHE A 45 7.050 1.939 8.676 1.00 1.20 H new ATOM 0 HZ PHE A 45 7.092 -0.513 8.832 1.00 1.02 H new ATOM 738 N ALA A 46 2.019 1.474 10.006 1.00 0.81 N ATOM 739 CA ALA A 46 2.136 1.498 11.431 1.00 0.96 C ATOM 740 C ALA A 46 1.083 2.188 12.230 1.00 0.97 C ATOM 741 O ALA A 46 0.511 1.674 13.190 1.00 1.21 O ATOM 742 CB ALA A 46 3.518 2.090 11.754 1.00 1.20 C ATOM 0 H ALA A 46 2.003 0.499 9.708 1.00 0.81 H new ATOM 0 HA ALA A 46 1.998 0.463 11.743 1.00 0.96 H new ATOM 0 HB1 ALA A 46 3.654 2.129 12.835 1.00 1.20 H new ATOM 0 HB2 ALA A 46 4.294 1.464 11.313 1.00 1.20 H new ATOM 0 HB3 ALA A 46 3.587 3.097 11.343 1.00 1.20 H new ATOM 748 N GLY A 47 0.855 3.476 11.919 1.00 0.99 N ATOM 749 CA GLY A 47 -0.183 4.289 12.473 1.00 1.10 C ATOM 750 C GLY A 47 -0.581 5.430 11.602 1.00 1.03 C ATOM 751 O GLY A 47 -1.573 6.127 11.811 1.00 1.30 O ATOM 0 H GLY A 47 1.428 3.979 11.242 1.00 0.99 H new ATOM 0 HA2 GLY A 47 -1.057 3.666 12.663 1.00 1.10 H new ATOM 0 HA3 GLY A 47 0.147 4.677 13.437 1.00 1.10 H new ATOM 755 N LYS A 48 0.288 5.748 10.627 1.00 0.98 N ATOM 756 CA LYS A 48 0.135 6.821 9.695 1.00 1.05 C ATOM 757 C LYS A 48 -0.475 6.342 8.422 1.00 0.84 C ATOM 758 O LYS A 48 -0.420 5.152 8.119 1.00 0.81 O ATOM 759 CB LYS A 48 1.528 7.373 9.350 1.00 1.42 C ATOM 760 CG LYS A 48 1.969 8.431 10.363 1.00 1.61 C ATOM 761 CD LYS A 48 3.389 8.929 10.090 1.00 1.87 C ATOM 762 CE LYS A 48 4.042 9.656 11.268 1.00 2.22 C ATOM 763 NZ LYS A 48 5.495 9.918 11.168 1.00 2.55 N ATOM 0 H LYS A 48 1.150 5.223 10.481 1.00 0.98 H new ATOM 0 HA LYS A 48 -0.506 7.578 10.148 1.00 1.05 H new ATOM 0 HB2 LYS A 48 2.251 6.558 9.333 1.00 1.42 H new ATOM 0 HB3 LYS A 48 1.513 7.807 8.350 1.00 1.42 H new ATOM 0 HG2 LYS A 48 1.277 9.273 10.332 1.00 1.61 H new ATOM 0 HG3 LYS A 48 1.918 8.013 11.369 1.00 1.61 H new ATOM 0 HD2 LYS A 48 4.012 8.079 9.813 1.00 1.87 H new ATOM 0 HD3 LYS A 48 3.367 9.601 9.232 1.00 1.87 H new ATOM 0 HE2 LYS A 48 3.533 10.611 11.402 1.00 2.22 H new ATOM 0 HE3 LYS A 48 3.864 9.070 12.170 1.00 2.22 H new ATOM 0 HZ1 LYS A 48 5.818 10.413 12.023 1.00 2.55 H new ATOM 0 HZ2 LYS A 48 6.005 9.016 11.077 1.00 2.55 H new ATOM 0 HZ3 LYS A 48 5.685 10.509 10.333 1.00 2.55 H new ATOM 777 N GLN A 49 -0.996 7.302 7.638 1.00 0.84 N ATOM 778 CA GLN A 49 -1.628 7.092 6.372 1.00 0.80 C ATOM 779 C GLN A 49 -0.800 7.788 5.347 1.00 0.72 C ATOM 780 O GLN A 49 -0.438 8.940 5.577 1.00 0.83 O ATOM 781 CB GLN A 49 -3.046 7.686 6.399 1.00 1.03 C ATOM 782 CG GLN A 49 -3.817 7.393 5.110 1.00 1.67 C ATOM 783 CD GLN A 49 -5.245 7.820 5.419 1.00 1.92 C ATOM 784 OE1 GLN A 49 -6.071 6.935 5.638 1.00 2.24 O ATOM 785 NE2 GLN A 49 -5.572 9.135 5.536 1.00 2.48 N ATOM 0 H GLN A 49 -0.974 8.286 7.905 1.00 0.84 H new ATOM 0 HA GLN A 49 -1.708 6.029 6.144 1.00 0.80 H new ATOM 0 HB2 GLN A 49 -3.593 7.278 7.249 1.00 1.03 H new ATOM 0 HB3 GLN A 49 -2.984 8.764 6.547 1.00 1.03 H new ATOM 0 HG2 GLN A 49 -3.409 7.951 4.267 1.00 1.67 H new ATOM 0 HG3 GLN A 49 -3.766 6.336 4.848 1.00 1.67 H new ATOM 0 HE21 GLN A 49 -4.872 9.853 5.350 1.00 2.48 H new ATOM 0 HE22 GLN A 49 -6.517 9.403 5.810 1.00 2.48 H new ATOM 794 N LEU A 50 -0.405 7.034 4.305 1.00 0.69 N ATOM 795 CA LEU A 50 0.673 7.507 3.492 1.00 0.66 C ATOM 796 C LEU A 50 0.111 8.326 2.380 1.00 0.72 C ATOM 797 O LEU A 50 -0.882 7.994 1.734 1.00 0.90 O ATOM 798 CB LEU A 50 1.403 6.283 2.917 1.00 0.65 C ATOM 799 CG LEU A 50 1.815 5.205 3.935 1.00 0.64 C ATOM 800 CD1 LEU A 50 2.750 4.105 3.402 1.00 0.77 C ATOM 801 CD2 LEU A 50 2.480 5.754 5.207 1.00 0.74 C ATOM 0 H LEU A 50 -0.809 6.138 4.033 1.00 0.69 H new ATOM 0 HA LEU A 50 1.364 8.116 4.074 1.00 0.66 H new ATOM 0 HB2 LEU A 50 0.761 5.821 2.167 1.00 0.65 H new ATOM 0 HB3 LEU A 50 2.299 6.628 2.400 1.00 0.65 H new ATOM 0 HG LEU A 50 0.841 4.772 4.162 1.00 0.64 H new ATOM 0 HD11 LEU A 50 2.976 3.400 4.202 1.00 0.77 H new ATOM 0 HD12 LEU A 50 2.262 3.579 2.582 1.00 0.77 H new ATOM 0 HD13 LEU A 50 3.676 4.556 3.044 1.00 0.77 H new ATOM 0 HD21 LEU A 50 2.738 4.927 5.869 1.00 0.74 H new ATOM 0 HD22 LEU A 50 3.385 6.299 4.938 1.00 0.74 H new ATOM 0 HD23 LEU A 50 1.790 6.426 5.718 1.00 0.74 H new ATOM 813 N GLU A 51 0.664 9.523 2.123 1.00 0.70 N ATOM 814 CA GLU A 51 0.298 10.300 0.979 1.00 0.76 C ATOM 815 C GLU A 51 0.561 9.601 -0.310 1.00 0.77 C ATOM 816 O GLU A 51 1.604 9.013 -0.596 1.00 1.23 O ATOM 817 CB GLU A 51 0.933 11.696 1.095 1.00 0.88 C ATOM 818 CG GLU A 51 0.245 12.462 2.227 1.00 1.35 C ATOM 819 CD GLU A 51 0.722 13.901 2.360 1.00 1.46 C ATOM 820 OE1 GLU A 51 1.955 14.100 2.525 1.00 1.89 O ATOM 821 OE2 GLU A 51 -0.088 14.859 2.481 1.00 1.94 O ATOM 0 H GLU A 51 1.373 9.958 2.714 1.00 0.70 H new ATOM 0 HA GLU A 51 -0.784 10.434 0.966 1.00 0.76 H new ATOM 0 HB2 GLU A 51 2.001 11.609 1.294 1.00 0.88 H new ATOM 0 HB3 GLU A 51 0.827 12.237 0.155 1.00 0.88 H new ATOM 0 HG2 GLU A 51 -0.832 12.458 2.056 1.00 1.35 H new ATOM 0 HG3 GLU A 51 0.421 11.940 3.168 1.00 1.35 H new ATOM 828 N ASP A 52 -0.267 9.738 -1.360 1.00 0.66 N ATOM 829 CA ASP A 52 -0.178 8.932 -2.538 1.00 0.65 C ATOM 830 C ASP A 52 1.021 9.217 -3.376 1.00 0.60 C ATOM 831 O ASP A 52 1.751 8.291 -3.725 1.00 0.62 O ATOM 832 CB ASP A 52 -1.507 9.005 -3.308 1.00 0.81 C ATOM 833 CG ASP A 52 -2.656 8.580 -2.403 1.00 0.95 C ATOM 834 OD1 ASP A 52 -2.809 7.382 -2.046 1.00 1.44 O ATOM 835 OD2 ASP A 52 -3.537 9.455 -2.192 1.00 1.56 O ATOM 0 H ASP A 52 -1.018 10.427 -1.391 1.00 0.66 H new ATOM 0 HA ASP A 52 -0.021 7.898 -2.230 1.00 0.65 H new ATOM 0 HB2 ASP A 52 -1.673 10.020 -3.668 1.00 0.81 H new ATOM 0 HB3 ASP A 52 -1.465 8.359 -4.185 1.00 0.81 H new ATOM 840 N GLY A 53 1.409 10.482 -3.618 1.00 0.68 N ATOM 841 CA GLY A 53 2.610 10.831 -4.311 1.00 0.73 C ATOM 842 C GLY A 53 3.682 11.153 -3.328 1.00 0.72 C ATOM 843 O GLY A 53 4.376 12.169 -3.323 1.00 0.97 O ATOM 0 H GLY A 53 0.866 11.292 -3.320 1.00 0.68 H new ATOM 0 HA2 GLY A 53 2.925 10.006 -4.950 1.00 0.73 H new ATOM 0 HA3 GLY A 53 2.430 11.687 -4.961 1.00 0.73 H new ATOM 847 N ARG A 54 3.898 10.201 -2.402 1.00 0.64 N ATOM 848 CA ARG A 54 5.079 10.234 -1.597 1.00 0.63 C ATOM 849 C ARG A 54 5.675 8.917 -1.955 1.00 0.59 C ATOM 850 O ARG A 54 4.933 7.981 -2.248 1.00 0.62 O ATOM 851 CB ARG A 54 4.849 10.388 -0.084 1.00 0.69 C ATOM 852 CG ARG A 54 4.846 11.857 0.343 1.00 0.82 C ATOM 853 CD ARG A 54 4.725 12.119 1.845 1.00 1.18 C ATOM 854 NE ARG A 54 4.487 13.570 2.090 1.00 1.50 N ATOM 855 CZ ARG A 54 5.543 14.436 2.100 1.00 2.00 C ATOM 856 NH1 ARG A 54 6.794 13.962 1.826 1.00 2.48 N ATOM 857 NH2 ARG A 54 5.404 15.784 2.252 1.00 2.49 N ATOM 0 H ARG A 54 3.267 9.422 -2.213 1.00 0.64 H new ATOM 0 HA ARG A 54 5.701 11.107 -1.792 1.00 0.63 H new ATOM 0 HB2 ARG A 54 3.899 9.928 0.188 1.00 0.69 H new ATOM 0 HB3 ARG A 54 5.629 9.853 0.459 1.00 0.69 H new ATOM 0 HG2 ARG A 54 5.766 12.320 -0.013 1.00 0.82 H new ATOM 0 HG3 ARG A 54 4.020 12.359 -0.161 1.00 0.82 H new ATOM 0 HD2 ARG A 54 3.906 11.532 2.260 1.00 1.18 H new ATOM 0 HD3 ARG A 54 5.635 11.800 2.353 1.00 1.18 H new ATOM 0 HE ARG A 54 3.540 13.914 2.249 1.00 1.50 H new ATOM 0 HH11 ARG A 54 6.930 12.973 1.617 1.00 2.48 H new ATOM 0 HH12 ARG A 54 7.592 14.597 1.830 1.00 2.48 H new ATOM 0 HH21 ARG A 54 4.476 16.191 2.366 1.00 2.49 H new ATOM 0 HH22 ARG A 54 6.228 16.385 2.252 1.00 2.49 H new ATOM 871 N THR A 55 7.008 8.818 -1.801 1.00 0.63 N ATOM 872 CA THR A 55 7.715 7.606 -2.077 1.00 0.61 C ATOM 873 C THR A 55 7.839 6.712 -0.892 1.00 0.59 C ATOM 874 O THR A 55 7.644 7.159 0.237 1.00 0.64 O ATOM 875 CB THR A 55 9.053 7.821 -2.721 1.00 0.68 C ATOM 876 OG1 THR A 55 9.928 8.510 -1.840 1.00 0.75 O ATOM 877 CG2 THR A 55 9.001 8.585 -4.054 1.00 0.76 C ATOM 0 H THR A 55 7.600 9.585 -1.482 1.00 0.63 H new ATOM 0 HA THR A 55 7.087 7.096 -2.808 1.00 0.61 H new ATOM 0 HB THR A 55 9.423 6.819 -2.939 1.00 0.68 H new ATOM 0 HG1 THR A 55 10.796 8.640 -2.276 1.00 0.75 H new ATOM 0 HG21 THR A 55 10.011 8.696 -4.449 1.00 0.76 H new ATOM 0 HG22 THR A 55 8.391 8.031 -4.767 1.00 0.76 H new ATOM 0 HG23 THR A 55 8.565 9.571 -3.892 1.00 0.76 H new ATOM 885 N LEU A 56 8.258 5.477 -1.218 1.00 0.58 N ATOM 886 CA LEU A 56 8.636 4.571 -0.178 1.00 0.59 C ATOM 887 C LEU A 56 9.842 5.024 0.570 1.00 0.64 C ATOM 888 O LEU A 56 9.851 4.908 1.794 1.00 0.70 O ATOM 889 CB LEU A 56 8.738 3.143 -0.739 1.00 0.60 C ATOM 890 CG LEU A 56 7.473 2.589 -1.417 1.00 0.63 C ATOM 891 CD1 LEU A 56 7.851 1.430 -2.356 1.00 1.05 C ATOM 892 CD2 LEU A 56 6.478 2.110 -0.347 1.00 1.03 C ATOM 0 H LEU A 56 8.334 5.113 -2.168 1.00 0.58 H new ATOM 0 HA LEU A 56 7.852 4.560 0.579 1.00 0.59 H new ATOM 0 HB2 LEU A 56 9.554 3.116 -1.461 1.00 0.60 H new ATOM 0 HB3 LEU A 56 9.011 2.473 0.076 1.00 0.60 H new ATOM 0 HG LEU A 56 7.003 3.377 -2.005 1.00 0.63 H new ATOM 0 HD11 LEU A 56 6.952 1.041 -2.834 1.00 1.05 H new ATOM 0 HD12 LEU A 56 8.541 1.790 -3.119 1.00 1.05 H new ATOM 0 HD13 LEU A 56 8.329 0.637 -1.781 1.00 1.05 H new ATOM 0 HD21 LEU A 56 5.583 1.718 -0.831 1.00 1.03 H new ATOM 0 HD22 LEU A 56 6.939 1.325 0.253 1.00 1.03 H new ATOM 0 HD23 LEU A 56 6.205 2.946 0.297 1.00 1.03 H new ATOM 904 N SER A 57 10.896 5.531 -0.095 1.00 0.68 N ATOM 905 CA SER A 57 12.057 6.086 0.531 1.00 0.75 C ATOM 906 C SER A 57 11.777 7.240 1.431 1.00 0.76 C ATOM 907 O SER A 57 12.337 7.280 2.524 1.00 0.84 O ATOM 908 CB SER A 57 13.051 6.402 -0.599 1.00 0.84 C ATOM 909 OG SER A 57 14.311 6.732 -0.033 1.00 1.19 O ATOM 0 H SER A 57 10.941 5.555 -1.114 1.00 0.68 H new ATOM 0 HA SER A 57 12.488 5.363 1.224 1.00 0.75 H new ATOM 0 HB2 SER A 57 13.151 5.543 -1.263 1.00 0.84 H new ATOM 0 HB3 SER A 57 12.682 7.231 -1.203 1.00 0.84 H new ATOM 0 HG SER A 57 14.949 6.933 -0.749 1.00 1.19 H new ATOM 915 N ASP A 58 10.857 8.132 1.020 1.00 0.75 N ATOM 916 CA ASP A 58 10.454 9.227 1.847 1.00 0.78 C ATOM 917 C ASP A 58 9.826 8.884 3.154 1.00 0.77 C ATOM 918 O ASP A 58 10.191 9.533 4.133 1.00 0.86 O ATOM 919 CB ASP A 58 9.584 10.160 0.987 1.00 0.83 C ATOM 920 CG ASP A 58 9.233 11.488 1.644 1.00 1.23 C ATOM 921 OD1 ASP A 58 10.097 12.389 1.810 1.00 1.90 O ATOM 922 OD2 ASP A 58 8.088 11.549 2.169 1.00 1.86 O ATOM 0 H ASP A 58 10.392 8.094 0.113 1.00 0.75 H new ATOM 0 HA ASP A 58 11.362 9.728 2.182 1.00 0.78 H new ATOM 0 HB2 ASP A 58 10.105 10.360 0.051 1.00 0.83 H new ATOM 0 HB3 ASP A 58 8.660 9.641 0.733 1.00 0.83 H new ATOM 927 N TYR A 59 8.951 7.865 3.193 1.00 0.72 N ATOM 928 CA TYR A 59 8.399 7.390 4.423 1.00 0.73 C ATOM 929 C TYR A 59 9.319 6.503 5.188 1.00 0.76 C ATOM 930 O TYR A 59 9.122 6.354 6.393 1.00 0.89 O ATOM 931 CB TYR A 59 7.147 6.557 4.103 1.00 0.73 C ATOM 932 CG TYR A 59 5.979 7.478 4.040 1.00 0.67 C ATOM 933 CD1 TYR A 59 5.586 8.182 5.154 1.00 0.74 C ATOM 934 CD2 TYR A 59 5.217 7.620 2.904 1.00 0.67 C ATOM 935 CE1 TYR A 59 4.502 9.025 5.213 1.00 0.77 C ATOM 936 CE2 TYR A 59 4.119 8.449 2.911 1.00 0.70 C ATOM 937 CZ TYR A 59 3.809 9.177 4.035 1.00 0.74 C ATOM 938 OH TYR A 59 2.926 10.278 4.027 1.00 0.86 O ATOM 0 H TYR A 59 8.623 7.366 2.366 1.00 0.72 H new ATOM 0 HA TYR A 59 8.192 8.271 5.030 1.00 0.73 H new ATOM 0 HB2 TYR A 59 7.270 6.034 3.155 1.00 0.73 H new ATOM 0 HB3 TYR A 59 6.991 5.797 4.868 1.00 0.73 H new ATOM 0 HD1 TYR A 59 6.174 8.063 6.052 1.00 0.74 H new ATOM 0 HD2 TYR A 59 5.481 7.081 2.006 1.00 0.67 H new ATOM 0 HE1 TYR A 59 4.214 9.533 6.122 1.00 0.77 H new ATOM 0 HE2 TYR A 59 3.499 8.528 2.030 1.00 0.70 H new ATOM 0 HH TYR A 59 3.277 10.983 4.610 1.00 0.86 H new ATOM 948 N ASN A 60 10.442 6.078 4.581 1.00 0.74 N ATOM 949 CA ASN A 60 11.544 5.242 4.944 1.00 0.79 C ATOM 950 C ASN A 60 11.202 3.801 5.114 1.00 0.75 C ATOM 951 O ASN A 60 11.731 3.080 5.958 1.00 0.86 O ATOM 952 CB ASN A 60 12.108 5.724 6.291 1.00 0.95 C ATOM 953 CG ASN A 60 12.936 6.989 6.116 1.00 1.25 C ATOM 954 OD1 ASN A 60 12.520 8.020 6.644 1.00 1.84 O ATOM 955 ND2 ASN A 60 14.125 6.881 5.465 1.00 1.83 N ATOM 0 H ASN A 60 10.597 6.400 3.626 1.00 0.74 H new ATOM 0 HA ASN A 60 12.253 5.319 4.120 1.00 0.79 H new ATOM 0 HB2 ASN A 60 11.289 5.915 6.985 1.00 0.95 H new ATOM 0 HB3 ASN A 60 12.724 4.940 6.732 1.00 0.95 H new ATOM 0 HD21 ASN A 60 14.741 7.691 5.390 1.00 1.83 H new ATOM 0 HD22 ASN A 60 14.401 5.990 5.052 1.00 1.83 H new ATOM 962 N ILE A 61 10.340 3.295 4.215 1.00 0.67 N ATOM 963 CA ILE A 61 9.859 1.950 4.136 1.00 0.65 C ATOM 964 C ILE A 61 10.989 1.112 3.644 1.00 0.66 C ATOM 965 O ILE A 61 11.740 1.447 2.730 1.00 0.75 O ATOM 966 CB ILE A 61 8.661 1.951 3.235 1.00 0.63 C ATOM 967 CG1 ILE A 61 7.473 2.462 4.067 1.00 0.70 C ATOM 968 CG2 ILE A 61 8.328 0.533 2.739 1.00 0.72 C ATOM 969 CD1 ILE A 61 6.287 3.120 3.362 1.00 0.82 C ATOM 0 H ILE A 61 9.945 3.880 3.479 1.00 0.67 H new ATOM 0 HA ILE A 61 9.537 1.537 5.092 1.00 0.65 H new ATOM 0 HB ILE A 61 8.862 2.577 2.365 1.00 0.63 H new ATOM 0 HG12 ILE A 61 7.086 1.617 4.637 1.00 0.70 H new ATOM 0 HG13 ILE A 61 7.864 3.180 4.788 1.00 0.70 H new ATOM 0 HG21 ILE A 61 7.454 0.571 2.088 1.00 0.72 H new ATOM 0 HG22 ILE A 61 9.177 0.133 2.184 1.00 0.72 H new ATOM 0 HG23 ILE A 61 8.117 -0.111 3.593 1.00 0.72 H new ATOM 0 HD11 ILE A 61 5.544 3.418 4.102 1.00 0.82 H new ATOM 0 HD12 ILE A 61 6.630 3.999 2.817 1.00 0.82 H new ATOM 0 HD13 ILE A 61 5.840 2.412 2.664 1.00 0.82 H new ATOM 981 N GLN A 62 11.101 -0.084 4.247 1.00 0.67 N ATOM 982 CA GLN A 62 12.136 -1.052 4.053 1.00 0.70 C ATOM 983 C GLN A 62 11.481 -2.288 3.541 1.00 0.62 C ATOM 984 O GLN A 62 10.277 -2.408 3.322 1.00 0.64 O ATOM 985 CB GLN A 62 12.905 -1.454 5.323 1.00 0.85 C ATOM 986 CG GLN A 62 13.726 -0.216 5.688 1.00 1.27 C ATOM 987 CD GLN A 62 14.581 -0.392 6.935 1.00 1.57 C ATOM 988 OE1 GLN A 62 15.686 -0.934 6.947 1.00 2.08 O ATOM 989 NE2 GLN A 62 14.215 0.309 8.041 1.00 2.16 N ATOM 0 H GLN A 62 10.409 -0.399 4.927 1.00 0.67 H new ATOM 0 HA GLN A 62 12.862 -0.599 3.378 1.00 0.70 H new ATOM 0 HB2 GLN A 62 12.224 -1.729 6.128 1.00 0.85 H new ATOM 0 HB3 GLN A 62 13.547 -2.316 5.141 1.00 0.85 H new ATOM 0 HG2 GLN A 62 14.373 0.040 4.849 1.00 1.27 H new ATOM 0 HG3 GLN A 62 13.050 0.626 5.838 1.00 1.27 H new ATOM 0 HE21 GLN A 62 13.308 0.774 8.073 1.00 2.16 H new ATOM 0 HE22 GLN A 62 14.848 0.370 8.839 1.00 2.16 H new ATOM 998 N LYS A 63 12.341 -3.304 3.342 1.00 0.64 N ATOM 999 CA LYS A 63 11.911 -4.647 3.105 1.00 0.62 C ATOM 1000 C LYS A 63 11.203 -5.318 4.232 1.00 0.59 C ATOM 1001 O LYS A 63 11.456 -5.154 5.424 1.00 0.66 O ATOM 1002 CB LYS A 63 13.080 -5.477 2.548 1.00 0.74 C ATOM 1003 CG LYS A 63 14.180 -5.860 3.538 1.00 0.89 C ATOM 1004 CD LYS A 63 15.455 -6.418 2.901 1.00 1.11 C ATOM 1005 CE LYS A 63 16.552 -6.639 3.945 1.00 1.47 C ATOM 1006 NZ LYS A 63 17.852 -6.832 3.265 1.00 2.12 N ATOM 0 H LYS A 63 13.355 -3.190 3.346 1.00 0.64 H new ATOM 0 HA LYS A 63 11.124 -4.579 2.353 1.00 0.62 H new ATOM 0 HB2 LYS A 63 12.674 -6.393 2.119 1.00 0.74 H new ATOM 0 HB3 LYS A 63 13.536 -4.918 1.731 1.00 0.74 H new ATOM 0 HG2 LYS A 63 14.441 -4.981 4.127 1.00 0.89 H new ATOM 0 HG3 LYS A 63 13.783 -6.602 4.231 1.00 0.89 H new ATOM 0 HD2 LYS A 63 15.231 -7.361 2.402 1.00 1.11 H new ATOM 0 HD3 LYS A 63 15.813 -5.729 2.136 1.00 1.11 H new ATOM 0 HE2 LYS A 63 16.606 -5.783 4.618 1.00 1.47 H new ATOM 0 HE3 LYS A 63 16.317 -7.511 4.556 1.00 1.47 H new ATOM 0 HZ1 LYS A 63 18.597 -6.982 3.975 1.00 2.12 H new ATOM 0 HZ2 LYS A 63 17.797 -7.662 2.640 1.00 2.12 H new ATOM 0 HZ3 LYS A 63 18.077 -5.988 2.701 1.00 2.12 H new ATOM 1020 N GLU A 64 10.267 -6.193 3.823 1.00 0.57 N ATOM 1021 CA GLU A 64 9.514 -7.086 4.648 1.00 0.58 C ATOM 1022 C GLU A 64 8.511 -6.405 5.514 1.00 0.56 C ATOM 1023 O GLU A 64 8.040 -6.990 6.487 1.00 0.70 O ATOM 1024 CB GLU A 64 10.350 -8.129 5.408 1.00 0.72 C ATOM 1025 CG GLU A 64 11.262 -8.873 4.431 1.00 0.96 C ATOM 1026 CD GLU A 64 12.216 -9.797 5.173 1.00 1.18 C ATOM 1027 OE1 GLU A 64 11.794 -10.520 6.115 1.00 1.71 O ATOM 1028 OE2 GLU A 64 13.412 -9.763 4.778 1.00 1.69 O ATOM 0 H GLU A 64 10.018 -6.282 2.838 1.00 0.57 H new ATOM 0 HA GLU A 64 8.940 -7.669 3.927 1.00 0.58 H new ATOM 0 HB2 GLU A 64 10.948 -7.639 6.177 1.00 0.72 H new ATOM 0 HB3 GLU A 64 9.693 -8.835 5.916 1.00 0.72 H new ATOM 0 HG2 GLU A 64 10.658 -9.453 3.733 1.00 0.96 H new ATOM 0 HG3 GLU A 64 11.831 -8.155 3.840 1.00 0.96 H new ATOM 1035 N SER A 65 8.124 -5.181 5.113 1.00 0.51 N ATOM 1036 CA SER A 65 7.242 -4.355 5.878 1.00 0.51 C ATOM 1037 C SER A 65 5.844 -4.594 5.421 1.00 0.43 C ATOM 1038 O SER A 65 5.536 -4.794 4.247 1.00 0.50 O ATOM 1039 CB SER A 65 7.576 -2.857 5.780 1.00 0.65 C ATOM 1040 OG SER A 65 8.808 -2.569 6.425 1.00 1.04 O ATOM 0 H SER A 65 8.431 -4.756 4.238 1.00 0.51 H new ATOM 0 HA SER A 65 7.363 -4.628 6.926 1.00 0.51 H new ATOM 0 HB2 SER A 65 7.631 -2.560 4.733 1.00 0.65 H new ATOM 0 HB3 SER A 65 6.777 -2.272 6.235 1.00 0.65 H new ATOM 0 HG SER A 65 9.001 -1.611 6.349 1.00 1.04 H new ATOM 1046 N THR A 66 4.890 -4.620 6.369 1.00 0.45 N ATOM 1047 CA THR A 66 3.482 -4.821 6.230 1.00 0.45 C ATOM 1048 C THR A 66 2.720 -3.541 6.179 1.00 0.43 C ATOM 1049 O THR A 66 2.426 -3.020 7.254 1.00 0.58 O ATOM 1050 CB THR A 66 2.921 -5.643 7.352 1.00 0.61 C ATOM 1051 OG1 THR A 66 3.531 -6.913 7.527 1.00 0.79 O ATOM 1052 CG2 THR A 66 1.434 -6.003 7.196 1.00 0.78 C ATOM 0 H THR A 66 5.141 -4.483 7.348 1.00 0.45 H new ATOM 0 HA THR A 66 3.365 -5.348 5.283 1.00 0.45 H new ATOM 0 HB THR A 66 3.109 -4.973 8.191 1.00 0.61 H new ATOM 0 HG1 THR A 66 3.107 -7.379 8.278 1.00 0.79 H new ATOM 0 HG21 THR A 66 1.112 -6.597 8.051 1.00 0.78 H new ATOM 0 HG22 THR A 66 0.842 -5.089 7.146 1.00 0.78 H new ATOM 0 HG23 THR A 66 1.293 -6.578 6.281 1.00 0.78 H new ATOM 1060 N LEU A 67 2.331 -3.105 4.967 1.00 0.38 N ATOM 1061 CA LEU A 67 1.429 -2.005 4.819 1.00 0.38 C ATOM 1062 C LEU A 67 0.085 -2.626 4.985 1.00 0.37 C ATOM 1063 O LEU A 67 -0.269 -3.770 4.702 1.00 0.50 O ATOM 1064 CB LEU A 67 1.291 -1.445 3.393 1.00 0.46 C ATOM 1065 CG LEU A 67 2.572 -1.058 2.635 1.00 0.65 C ATOM 1066 CD1 LEU A 67 2.158 -0.266 1.383 1.00 1.40 C ATOM 1067 CD2 LEU A 67 3.534 -0.311 3.572 1.00 1.31 C ATOM 0 H LEU A 67 2.642 -3.516 4.087 1.00 0.38 H new ATOM 0 HA LEU A 67 1.773 -1.223 5.496 1.00 0.38 H new ATOM 0 HB2 LEU A 67 0.762 -2.186 2.794 1.00 0.46 H new ATOM 0 HB3 LEU A 67 0.654 -0.562 3.443 1.00 0.46 H new ATOM 0 HG LEU A 67 3.128 -1.933 2.298 1.00 0.65 H new ATOM 0 HD11 LEU A 67 3.048 0.023 0.824 1.00 1.40 H new ATOM 0 HD12 LEU A 67 1.520 -0.887 0.754 1.00 1.40 H new ATOM 0 HD13 LEU A 67 1.612 0.628 1.682 1.00 1.40 H new ATOM 0 HD21 LEU A 67 4.438 -0.041 3.026 1.00 1.31 H new ATOM 0 HD22 LEU A 67 3.051 0.593 3.944 1.00 1.31 H new ATOM 0 HD23 LEU A 67 3.796 -0.954 4.412 1.00 1.31 H new ATOM 1079 N HIS A 68 -0.783 -1.734 5.494 1.00 0.35 N ATOM 1080 CA HIS A 68 -2.175 -1.968 5.719 1.00 0.37 C ATOM 1081 C HIS A 68 -3.130 -1.302 4.789 1.00 0.35 C ATOM 1082 O HIS A 68 -3.508 -0.137 4.901 1.00 0.48 O ATOM 1083 CB HIS A 68 -2.493 -1.766 7.210 1.00 0.49 C ATOM 1084 CG HIS A 68 -1.889 -2.818 8.094 1.00 0.75 C ATOM 1085 ND1 HIS A 68 -0.695 -2.720 8.778 1.00 1.35 N ATOM 1086 CD2 HIS A 68 -2.397 -4.030 8.445 1.00 1.48 C ATOM 1087 CE1 HIS A 68 -0.569 -3.909 9.426 1.00 1.41 C ATOM 1088 NE2 HIS A 68 -1.531 -4.787 9.207 1.00 1.51 N ATOM 0 H HIS A 68 -0.495 -0.794 5.764 1.00 0.35 H new ATOM 0 HA HIS A 68 -2.352 -3.011 5.455 1.00 0.37 H new ATOM 0 HB2 HIS A 68 -2.130 -0.787 7.522 1.00 0.49 H new ATOM 0 HB3 HIS A 68 -3.574 -1.764 7.347 1.00 0.49 H new ATOM 0 HD1 HIS A 68 -0.049 -1.930 8.794 1.00 1.35 H new ATOM 0 HD2 HIS A 68 -3.382 -4.367 8.156 1.00 1.48 H new ATOM 0 HE1 HIS A 68 0.265 -4.122 10.078 1.00 1.41 H new ATOM 1096 N LEU A 69 -3.572 -2.116 3.814 1.00 0.36 N ATOM 1097 CA LEU A 69 -4.645 -1.802 2.923 1.00 0.38 C ATOM 1098 C LEU A 69 -5.994 -1.622 3.529 1.00 0.41 C ATOM 1099 O LEU A 69 -6.498 -2.583 4.108 1.00 0.56 O ATOM 1100 CB LEU A 69 -4.613 -2.781 1.736 1.00 0.48 C ATOM 1101 CG LEU A 69 -5.539 -2.387 0.573 1.00 0.56 C ATOM 1102 CD1 LEU A 69 -5.135 -1.095 -0.159 1.00 1.01 C ATOM 1103 CD2 LEU A 69 -5.516 -3.550 -0.433 1.00 1.14 C ATOM 0 H LEU A 69 -3.163 -3.034 3.639 1.00 0.36 H new ATOM 0 HA LEU A 69 -4.460 -0.789 2.566 1.00 0.38 H new ATOM 0 HB2 LEU A 69 -3.591 -2.852 1.365 1.00 0.48 H new ATOM 0 HB3 LEU A 69 -4.893 -3.773 2.089 1.00 0.48 H new ATOM 0 HG LEU A 69 -6.526 -2.193 0.992 1.00 0.56 H new ATOM 0 HD11 LEU A 69 -5.844 -0.895 -0.963 1.00 1.01 H new ATOM 0 HD12 LEU A 69 -5.140 -0.262 0.544 1.00 1.01 H new ATOM 0 HD13 LEU A 69 -4.135 -1.211 -0.577 1.00 1.01 H new ATOM 0 HD21 LEU A 69 -6.162 -3.313 -1.278 1.00 1.14 H new ATOM 0 HD22 LEU A 69 -4.497 -3.704 -0.787 1.00 1.14 H new ATOM 0 HD23 LEU A 69 -5.873 -4.458 0.053 1.00 1.14 H new ATOM 1115 N VAL A 70 -6.565 -0.408 3.426 1.00 0.45 N ATOM 1116 CA VAL A 70 -7.893 -0.137 3.880 1.00 0.56 C ATOM 1117 C VAL A 70 -8.498 0.579 2.721 1.00 0.55 C ATOM 1118 O VAL A 70 -7.848 0.823 1.705 1.00 0.58 O ATOM 1119 CB VAL A 70 -8.006 0.700 5.120 1.00 0.77 C ATOM 1120 CG1 VAL A 70 -7.515 -0.107 6.334 1.00 1.23 C ATOM 1121 CG2 VAL A 70 -7.319 2.076 5.126 1.00 0.97 C ATOM 0 H VAL A 70 -6.095 0.401 3.019 1.00 0.45 H new ATOM 0 HA VAL A 70 -8.383 -1.065 4.174 1.00 0.56 H new ATOM 0 HB VAL A 70 -9.069 0.937 5.162 1.00 0.77 H new ATOM 0 HG11 VAL A 70 -7.598 0.503 7.234 1.00 1.23 H new ATOM 0 HG12 VAL A 70 -8.125 -1.004 6.446 1.00 1.23 H new ATOM 0 HG13 VAL A 70 -6.474 -0.393 6.184 1.00 1.23 H new ATOM 0 HG21 VAL A 70 -7.488 2.563 6.087 1.00 0.97 H new ATOM 0 HG22 VAL A 70 -6.248 1.949 4.967 1.00 0.97 H new ATOM 0 HG23 VAL A 70 -7.734 2.693 4.329 1.00 0.97 H new ATOM 1131 N LEU A 71 -9.767 1.006 2.834 1.00 0.73 N ATOM 1132 CA LEU A 71 -10.323 1.709 1.720 1.00 0.84 C ATOM 1133 C LEU A 71 -10.653 3.066 2.238 1.00 0.85 C ATOM 1134 O LEU A 71 -10.468 3.372 3.415 1.00 1.03 O ATOM 1135 CB LEU A 71 -11.598 1.111 1.102 1.00 1.26 C ATOM 1136 CG LEU A 71 -11.567 -0.348 0.616 1.00 1.86 C ATOM 1137 CD1 LEU A 71 -12.873 -0.848 -0.025 1.00 1.95 C ATOM 1138 CD2 LEU A 71 -10.493 -0.553 -0.465 1.00 2.78 C ATOM 0 H LEU A 71 -10.377 0.877 3.641 1.00 0.73 H new ATOM 0 HA LEU A 71 -9.589 1.675 0.915 1.00 0.84 H new ATOM 0 HB2 LEU A 71 -12.395 1.197 1.840 1.00 1.26 H new ATOM 0 HB3 LEU A 71 -11.880 1.736 0.255 1.00 1.26 H new ATOM 0 HG LEU A 71 -11.373 -0.906 1.532 1.00 1.86 H new ATOM 0 HD11 LEU A 71 -12.752 -1.886 -0.335 1.00 1.95 H new ATOM 0 HD12 LEU A 71 -13.684 -0.778 0.700 1.00 1.95 H new ATOM 0 HD13 LEU A 71 -13.110 -0.235 -0.895 1.00 1.95 H new ATOM 0 HD21 LEU A 71 -10.496 -1.594 -0.788 1.00 2.78 H new ATOM 0 HD22 LEU A 71 -10.707 0.092 -1.317 1.00 2.78 H new ATOM 0 HD23 LEU A 71 -9.514 -0.302 -0.057 1.00 2.78 H new ATOM 1150 N ARG A 72 -11.090 3.966 1.337 1.00 0.92 N ATOM 1151 CA ARG A 72 -11.464 5.316 1.626 1.00 1.10 C ATOM 1152 C ARG A 72 -12.446 5.493 2.732 1.00 1.35 C ATOM 1153 O ARG A 72 -12.154 6.246 3.660 1.00 1.56 O ATOM 1154 CB ARG A 72 -11.853 6.196 0.425 1.00 1.34 C ATOM 1155 CG ARG A 72 -12.985 5.682 -0.465 1.00 1.65 C ATOM 1156 CD ARG A 72 -12.874 6.113 -1.929 1.00 1.99 C ATOM 1157 NE ARG A 72 -13.804 5.191 -2.640 1.00 2.54 N ATOM 1158 CZ ARG A 72 -14.126 5.346 -3.957 1.00 2.98 C ATOM 1159 NH1 ARG A 72 -13.354 6.169 -4.724 1.00 2.89 N ATOM 1160 NH2 ARG A 72 -15.080 4.582 -4.566 1.00 3.75 N ATOM 0 H ARG A 72 -11.188 3.736 0.348 1.00 0.92 H new ATOM 0 HA ARG A 72 -10.503 5.690 1.980 1.00 1.10 H new ATOM 0 HB2 ARG A 72 -12.136 7.179 0.801 1.00 1.34 H new ATOM 0 HB3 ARG A 72 -10.968 6.335 -0.196 1.00 1.34 H new ATOM 0 HG2 ARG A 72 -13.003 4.593 -0.418 1.00 1.65 H new ATOM 0 HG3 ARG A 72 -13.936 6.034 -0.065 1.00 1.65 H new ATOM 0 HD2 ARG A 72 -13.164 7.155 -2.063 1.00 1.99 H new ATOM 0 HD3 ARG A 72 -11.853 6.016 -2.299 1.00 1.99 H new ATOM 0 HE ARG A 72 -14.216 4.414 -2.123 1.00 2.54 H new ATOM 0 HH11 ARG A 72 -12.557 6.652 -4.310 1.00 2.89 H new ATOM 0 HH12 ARG A 72 -13.574 6.301 -5.711 1.00 2.89 H new ATOM 0 HH21 ARG A 72 -15.578 3.868 -4.034 1.00 3.75 H new ATOM 0 HH22 ARG A 72 -15.295 4.725 -5.553 1.00 3.75 H new ATOM 1174 N LEU A 73 -13.577 4.766 2.786 1.00 1.54 N ATOM 1175 CA LEU A 73 -14.564 4.703 3.818 1.00 1.93 C ATOM 1176 C LEU A 73 -14.108 3.821 4.929 1.00 2.13 C ATOM 1177 O LEU A 73 -13.818 2.653 4.675 1.00 2.57 O ATOM 1178 CB LEU A 73 -15.928 4.283 3.242 1.00 2.23 C ATOM 1179 CG LEU A 73 -16.615 5.192 2.209 1.00 2.50 C ATOM 1180 CD1 LEU A 73 -18.035 4.871 1.713 1.00 2.79 C ATOM 1181 CD2 LEU A 73 -16.703 6.632 2.742 1.00 3.14 C ATOM 0 H LEU A 73 -13.825 4.150 2.011 1.00 1.54 H new ATOM 0 HA LEU A 73 -14.698 5.698 4.243 1.00 1.93 H new ATOM 0 HB2 LEU A 73 -15.804 3.301 2.785 1.00 2.23 H new ATOM 0 HB3 LEU A 73 -16.615 4.160 4.080 1.00 2.23 H new ATOM 0 HG LEU A 73 -15.959 5.024 1.355 1.00 2.50 H new ATOM 0 HD11 LEU A 73 -18.347 5.625 0.990 1.00 2.79 H new ATOM 0 HD12 LEU A 73 -18.042 3.889 1.240 1.00 2.79 H new ATOM 0 HD13 LEU A 73 -18.724 4.871 2.558 1.00 2.79 H new ATOM 0 HD21 LEU A 73 -17.191 7.265 2.001 1.00 3.14 H new ATOM 0 HD22 LEU A 73 -17.281 6.643 3.666 1.00 3.14 H new ATOM 0 HD23 LEU A 73 -15.699 7.010 2.937 1.00 3.14 H new ATOM 1193 N ARG A 74 -13.970 4.277 6.186 1.00 2.32 N ATOM 1194 CA ARG A 74 -13.733 3.498 7.362 1.00 2.55 C ATOM 1195 C ARG A 74 -15.001 2.766 7.637 1.00 2.58 C ATOM 1196 O ARG A 74 -16.077 3.354 7.736 1.00 3.08 O ATOM 1197 CB ARG A 74 -13.206 4.402 8.489 1.00 3.29 C ATOM 1198 CG ARG A 74 -12.794 3.671 9.769 1.00 4.01 C ATOM 1199 CD ARG A 74 -12.421 4.591 10.933 1.00 4.67 C ATOM 1200 NE ARG A 74 -11.157 5.304 10.597 1.00 5.36 N ATOM 1201 CZ ARG A 74 -10.104 5.595 11.417 1.00 6.04 C ATOM 1202 NH1 ARG A 74 -9.957 5.161 12.702 1.00 6.20 N ATOM 1203 NH2 ARG A 74 -9.150 6.419 10.895 1.00 6.80 N ATOM 0 H ARG A 74 -14.029 5.273 6.396 1.00 2.32 H new ATOM 0 HA ARG A 74 -12.947 2.751 7.251 1.00 2.55 H new ATOM 0 HB2 ARG A 74 -12.347 4.959 8.115 1.00 3.29 H new ATOM 0 HB3 ARG A 74 -13.976 5.132 8.738 1.00 3.29 H new ATOM 0 HG2 ARG A 74 -13.613 3.024 10.082 1.00 4.01 H new ATOM 0 HG3 ARG A 74 -11.945 3.025 9.546 1.00 4.01 H new ATOM 0 HD2 ARG A 74 -13.221 5.308 11.118 1.00 4.67 H new ATOM 0 HD3 ARG A 74 -12.295 4.011 11.847 1.00 4.67 H new ATOM 0 HE ARG A 74 -11.066 5.615 9.630 1.00 5.36 H new ATOM 0 HH11 ARG A 74 -10.671 4.567 13.125 1.00 6.20 H new ATOM 0 HH12 ARG A 74 -9.133 5.430 13.240 1.00 6.20 H new ATOM 0 HH21 ARG A 74 -9.250 6.778 9.945 1.00 6.80 H new ATOM 0 HH22 ARG A 74 -8.337 6.676 11.454 1.00 6.80 H new ATOM 1217 N GLY A 75 -14.953 1.423 7.697 1.00 2.73 N ATOM 1218 CA GLY A 75 -16.108 0.582 7.674 1.00 3.22 C ATOM 1219 C GLY A 75 -15.741 -0.829 7.983 1.00 3.16 C ATOM 1220 O GLY A 75 -15.097 -1.489 7.169 1.00 3.57 O ATOM 0 H GLY A 75 -14.077 0.904 7.764 1.00 2.73 H new ATOM 0 HA2 GLY A 75 -16.839 0.940 8.400 1.00 3.22 H new ATOM 0 HA3 GLY A 75 -16.581 0.633 6.693 1.00 3.22 H new ATOM 1224 N GLY A 76 -16.131 -1.307 9.178 1.00 3.14 N ATOM 1225 CA GLY A 76 -15.908 -2.662 9.580 1.00 3.37 C ATOM 1226 C GLY A 76 -16.119 -2.813 11.079 1.00 3.48 C ATOM 1227 O GLY A 76 -17.149 -3.400 11.506 1.00 3.87 O ATOM 1228 OXT GLY A 76 -15.226 -2.338 11.829 1.00 3.70 O ATOM 0 H GLY A 76 -16.610 -0.742 9.879 1.00 3.14 H new ATOM 0 HA2 GLY A 76 -16.587 -3.324 9.042 1.00 3.37 H new ATOM 0 HA3 GLY A 76 -14.894 -2.964 9.317 1.00 3.37 H new TER 1232 GLY A 76