USER MOD reduce.3.24.130724 H: found=0, std=0, add=587, rem=0, adj=18 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 22 THR OG1 : rot -124:sc= 0.463 USER MOD Set 1.2: A 25 ASN : amide:sc= 0.501 K(o=0.96,f=-0.0085) USER MOD Set 2.1: A 7 THR OG1 : rot 134:sc= 2.42 USER MOD Set 2.2: A 9 THR OG1 : rot 180:sc= 1.02 USER MOD Single : A 1 MET CE :methyl -175:sc= -0.0842 (180deg=-0.139) USER MOD Single : A 1 MET N :NH3+ -178:sc= 2.29 (180deg=2.15) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ -160:sc= 1.11 (180deg=0.264) 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 USER MOD Single : A 27 LYS NZ :NH3+ -145:sc= 1.3 (180deg=1.1) USER MOD Single : A 29 LYS NZ :NH3+ 156:sc= 1.28 (180deg=1.22) USER MOD Single : A 31 GLN : amide:sc= -1.39 K(o=-1.4,f=-2.7) USER MOD Single : A 33 LYS NZ :NH3+ -119:sc= -0.0766 (180deg=-0.511) USER MOD Single : A 40 GLN : amide:sc= 0 K(o=0,f=-0.6) USER MOD Single : A 41 GLN : amide:sc= -0.291 K(o=-0.29,f=-1.1) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= -0.582 X(o=-0.58,f=-1) USER MOD Single : A 55 THR OG1 : rot -79:sc= 1.11 USER MOD Single : A 57 SER OG : rot 73:sc= 0.552 USER MOD Single : A 59 TYR OH : rot 130:sc= 0.307 USER MOD Single : A 60 ASN : amide:sc= 0.159 X(o=0.16,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 104:sc= 0.426 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HE2:sc= -0.133 K(o=-0.13,f=-0.82) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -10.765 0.639 -7.014 1.00 9.67 N ATOM 2 CA MET A 1 -11.269 1.379 -5.836 1.00 10.38 C ATOM 3 C MET A 1 -10.256 2.331 -5.302 1.00 9.62 C ATOM 4 O MET A 1 -9.074 2.201 -5.616 1.00 9.62 O ATOM 5 CB MET A 1 -11.800 0.422 -4.755 1.00 13.77 C ATOM 6 CG MET A 1 -10.670 -0.396 -4.125 1.00 16.29 C ATOM 7 SD MET A 1 -11.143 -1.478 -2.743 1.00 17.17 S ATOM 8 CE MET A 1 -9.512 -2.273 -2.673 1.00 16.11 C ATOM 0 H1 MET A 1 -11.512 0.012 -7.376 1.00 9.67 H new ATOM 0 H2 MET A 1 -10.490 1.314 -7.756 1.00 9.67 H new ATOM 0 H3 MET A 1 -9.939 0.070 -6.739 1.00 9.67 H new ATOM 0 HA MET A 1 -12.114 1.983 -6.168 1.00 10.38 H new ATOM 0 HB2 MET A 1 -12.312 0.994 -3.981 1.00 13.77 H new ATOM 0 HB3 MET A 1 -12.537 -0.251 -5.194 1.00 13.77 H new ATOM 0 HG2 MET A 1 -10.216 -1.011 -4.903 1.00 16.29 H new ATOM 0 HG3 MET A 1 -9.902 0.293 -3.774 1.00 16.29 H new ATOM 0 HE1 MET A 1 -9.532 -3.080 -1.940 1.00 16.11 H new ATOM 0 HE2 MET A 1 -9.263 -2.679 -3.653 1.00 16.11 H new ATOM 0 HE3 MET A 1 -8.761 -1.538 -2.384 1.00 16.11 H new ATOM 20 N GLN A 2 -10.665 3.322 -4.488 1.00 9.27 N ATOM 21 CA GLN A 2 -9.837 4.364 -3.965 1.00 9.07 C ATOM 22 C GLN A 2 -9.205 4.010 -2.663 1.00 8.72 C ATOM 23 O GLN A 2 -9.899 3.761 -1.678 1.00 8.22 O ATOM 24 CB GLN A 2 -10.541 5.729 -3.891 1.00 14.46 C ATOM 25 CG GLN A 2 -9.594 6.859 -3.482 1.00 17.01 C ATOM 26 CD GLN A 2 -10.321 8.188 -3.631 1.00 20.10 C ATOM 27 OE1 GLN A 2 -11.054 8.691 -2.782 1.00 21.89 O ATOM 28 NE2 GLN A 2 -10.311 8.723 -4.881 1.00 19.49 N ATOM 0 H GLN A 2 -11.633 3.399 -4.177 1.00 9.27 H new ATOM 0 HA GLN A 2 -9.034 4.467 -4.694 1.00 9.07 H new ATOM 0 HB2 GLN A 2 -10.979 5.961 -4.862 1.00 14.46 H new ATOM 0 HB3 GLN A 2 -11.362 5.672 -3.176 1.00 14.46 H new ATOM 0 HG2 GLN A 2 -9.266 6.722 -2.452 1.00 17.01 H new ATOM 0 HG3 GLN A 2 -8.700 6.846 -4.105 1.00 17.01 H new ATOM 0 HE21 GLN A 2 -9.711 8.323 -5.602 1.00 19.49 H new ATOM 0 HE22 GLN A 2 -10.903 9.525 -5.097 1.00 19.49 H new ATOM 37 N ILE A 3 -7.867 3.896 -2.589 1.00 5.87 N ATOM 38 CA ILE A 3 -7.096 3.786 -1.389 1.00 5.07 C ATOM 39 C ILE A 3 -6.308 4.995 -1.017 1.00 4.01 C ATOM 40 O ILE A 3 -6.080 5.832 -1.888 1.00 4.61 O ATOM 41 CB ILE A 3 -6.454 2.448 -1.175 1.00 6.55 C ATOM 42 CG1 ILE A 3 -5.284 2.172 -2.134 1.00 4.72 C ATOM 43 CG2 ILE A 3 -7.416 1.258 -1.333 1.00 5.58 C ATOM 44 CD1 ILE A 3 -4.357 1.016 -1.757 1.00 10.83 C ATOM 0 H ILE A 3 -7.284 3.880 -3.426 1.00 5.87 H new ATOM 0 HA ILE A 3 -7.841 3.794 -0.593 1.00 5.07 H new ATOM 0 HB ILE A 3 -6.107 2.520 -0.144 1.00 6.55 H new ATOM 0 HG12 ILE A 3 -5.693 1.973 -3.125 1.00 4.72 H new ATOM 0 HG13 ILE A 3 -4.685 3.079 -2.213 1.00 4.72 H new ATOM 0 HG21 ILE A 3 -6.875 0.327 -1.163 1.00 5.58 H new ATOM 0 HG22 ILE A 3 -8.225 1.345 -0.608 1.00 5.58 H new ATOM 0 HG23 ILE A 3 -7.831 1.257 -2.341 1.00 5.58 H new ATOM 0 HD11 ILE A 3 -3.572 0.919 -2.507 1.00 10.83 H new ATOM 0 HD12 ILE A 3 -3.907 1.213 -0.784 1.00 10.83 H new ATOM 0 HD13 ILE A 3 -4.930 0.090 -1.710 1.00 10.83 H new ATOM 56 N PHE A 4 -5.974 5.192 0.271 1.00 4.55 N ATOM 57 CA PHE A 4 -5.263 6.293 0.845 1.00 4.68 C ATOM 58 C PHE A 4 -4.059 5.701 1.493 1.00 5.30 C ATOM 59 O PHE A 4 -4.070 4.916 2.440 1.00 5.58 O ATOM 60 CB PHE A 4 -6.219 6.954 1.852 1.00 4.83 C ATOM 61 CG PHE A 4 -7.402 7.693 1.326 1.00 7.97 C ATOM 62 CD1 PHE A 4 -7.315 8.558 0.260 1.00 8.34 C ATOM 63 CD2 PHE A 4 -8.476 7.677 2.184 1.00 6.69 C ATOM 64 CE1 PHE A 4 -8.440 9.274 -0.073 1.00 10.61 C ATOM 65 CE2 PHE A 4 -9.608 8.353 1.792 1.00 9.10 C ATOM 66 CZ PHE A 4 -9.594 9.138 0.663 1.00 8.90 C ATOM 0 H PHE A 4 -6.230 4.507 0.982 1.00 4.55 H new ATOM 0 HA PHE A 4 -4.942 7.054 0.134 1.00 4.68 H new ATOM 0 HB2 PHE A 4 -6.585 6.176 2.523 1.00 4.83 H new ATOM 0 HB3 PHE A 4 -5.636 7.648 2.457 1.00 4.83 H new ATOM 0 HD1 PHE A 4 -6.396 8.671 -0.295 1.00 8.34 H new ATOM 0 HD2 PHE A 4 -8.433 7.154 3.128 1.00 6.69 H new ATOM 0 HE1 PHE A 4 -8.418 9.947 -0.917 1.00 10.61 H new ATOM 0 HE2 PHE A 4 -10.513 8.267 2.374 1.00 9.10 H new ATOM 0 HZ PHE A 4 -10.493 9.650 0.353 1.00 8.90 H new ATOM 76 N VAL A 5 -2.867 6.075 0.995 1.00 4.44 N ATOM 77 CA VAL A 5 -1.601 5.749 1.576 1.00 3.87 C ATOM 78 C VAL A 5 -0.962 7.012 2.042 1.00 4.93 C ATOM 79 O VAL A 5 -0.521 7.867 1.276 1.00 6.84 O ATOM 80 CB VAL A 5 -0.705 5.125 0.548 1.00 2.99 C ATOM 81 CG1 VAL A 5 0.700 4.900 1.133 1.00 5.28 C ATOM 82 CG2 VAL A 5 -1.331 3.794 0.098 1.00 9.13 C ATOM 0 H VAL A 5 -2.782 6.632 0.145 1.00 4.44 H new ATOM 0 HA VAL A 5 -1.751 5.051 2.400 1.00 3.87 H new ATOM 0 HB VAL A 5 -0.604 5.787 -0.312 1.00 2.99 H new ATOM 0 HG11 VAL A 5 1.341 4.447 0.377 1.00 5.28 H new ATOM 0 HG12 VAL A 5 1.123 5.856 1.441 1.00 5.28 H new ATOM 0 HG13 VAL A 5 0.633 4.238 1.996 1.00 5.28 H new ATOM 0 HG21 VAL A 5 -0.692 3.326 -0.651 1.00 9.13 H new ATOM 0 HG22 VAL A 5 -1.430 3.130 0.957 1.00 9.13 H new ATOM 0 HG23 VAL A 5 -2.315 3.982 -0.331 1.00 9.13 H new ATOM 92 N LYS A 6 -0.909 7.146 3.379 1.00 6.04 N ATOM 93 CA LYS A 6 -0.453 8.340 4.020 1.00 6.12 C ATOM 94 C LYS A 6 0.948 8.092 4.464 1.00 6.57 C ATOM 95 O LYS A 6 1.285 7.104 5.114 1.00 5.76 O ATOM 96 CB LYS A 6 -1.298 8.678 5.260 1.00 7.45 C ATOM 97 CG LYS A 6 -1.409 10.179 5.534 1.00 11.12 C ATOM 98 CD LYS A 6 -2.299 10.422 6.754 1.00 14.54 C ATOM 99 CE LYS A 6 -2.682 11.883 6.997 1.00 18.84 C ATOM 100 NZ LYS A 6 -3.840 12.377 6.218 1.00 20.55 N ATOM 0 H LYS A 6 -1.188 6.410 4.028 1.00 6.04 H new ATOM 0 HA LYS A 6 -0.529 9.173 3.321 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -2.299 8.266 5.131 1.00 7.45 H new ATOM 0 HB3 LYS A 6 -0.862 8.189 6.131 1.00 7.45 H new ATOM 0 HG2 LYS A 6 -0.418 10.600 5.706 1.00 11.12 H new ATOM 0 HG3 LYS A 6 -1.824 10.687 4.663 1.00 11.12 H new ATOM 0 HD2 LYS A 6 -3.212 9.837 6.641 1.00 14.54 H new ATOM 0 HD3 LYS A 6 -1.787 10.045 7.639 1.00 14.54 H new ATOM 0 HE2 LYS A 6 -2.898 12.012 8.058 1.00 18.84 H new ATOM 0 HE3 LYS A 6 -1.819 12.509 6.769 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 -4.017 13.374 6.454 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 -3.636 12.293 5.202 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 -4.681 11.811 6.450 1.00 20.55 H new ATOM 114 N THR A 7 1.919 8.990 4.221 1.00 7.41 N ATOM 115 CA THR A 7 3.264 8.813 4.671 1.00 7.48 C ATOM 116 C THR A 7 3.501 9.324 6.051 1.00 8.75 C ATOM 117 O THR A 7 2.570 9.850 6.659 1.00 8.58 O ATOM 118 CB THR A 7 4.290 9.455 3.786 1.00 9.61 C ATOM 119 OG1 THR A 7 4.238 10.872 3.861 1.00 11.78 O ATOM 120 CG2 THR A 7 4.127 9.107 2.296 1.00 9.17 C ATOM 0 H THR A 7 1.767 9.855 3.702 1.00 7.41 H new ATOM 0 HA THR A 7 3.382 7.730 4.646 1.00 7.48 H new ATOM 0 HB THR A 7 5.236 9.062 4.158 1.00 9.61 H new ATOM 0 HG1 THR A 7 5.145 11.228 3.963 1.00 11.78 H new ATOM 0 HG21 THR A 7 4.904 9.607 1.718 1.00 9.17 H new ATOM 0 HG22 THR A 7 4.213 8.029 2.163 1.00 9.17 H new ATOM 0 HG23 THR A 7 3.148 9.438 1.950 1.00 9.17 H new ATOM 128 N LEU A 8 4.698 9.023 6.584 1.00 9.84 N ATOM 129 CA LEU A 8 5.046 9.507 7.884 1.00 14.15 C ATOM 130 C LEU A 8 5.261 10.980 7.825 1.00 17.37 C ATOM 131 O LEU A 8 4.870 11.819 8.635 1.00 17.01 O ATOM 132 CB LEU A 8 6.277 8.782 8.454 1.00 16.63 C ATOM 133 CG LEU A 8 6.543 9.043 9.946 1.00 18.88 C ATOM 134 CD1 LEU A 8 5.617 8.259 10.892 1.00 18.59 C ATOM 135 CD2 LEU A 8 8.046 8.883 10.228 1.00 19.31 C ATOM 0 H LEU A 8 5.412 8.456 6.127 1.00 9.84 H new ATOM 0 HA LEU A 8 4.221 9.296 8.564 1.00 14.15 H new ATOM 0 HB2 LEU A 8 6.152 7.710 8.303 1.00 16.63 H new ATOM 0 HB3 LEU A 8 7.156 9.084 7.884 1.00 16.63 H new ATOM 0 HG LEU A 8 6.276 10.075 10.173 1.00 18.88 H new ATOM 0 HD11 LEU A 8 5.867 8.497 11.926 1.00 18.59 H new ATOM 0 HD12 LEU A 8 4.580 8.534 10.697 1.00 18.59 H new ATOM 0 HD13 LEU A 8 5.746 7.190 10.724 1.00 18.59 H new ATOM 0 HD21 LEU A 8 8.240 9.067 11.285 1.00 19.31 H new ATOM 0 HD22 LEU A 8 8.358 7.870 9.973 1.00 19.31 H new ATOM 0 HD23 LEU A 8 8.607 9.598 9.626 1.00 19.31 H new ATOM 147 N THR A 9 5.948 11.416 6.754 1.00 18.33 N ATOM 148 CA THR A 9 5.992 12.814 6.455 1.00 19.24 C ATOM 149 C THR A 9 4.686 13.505 6.267 1.00 19.48 C ATOM 150 O THR A 9 4.628 14.714 6.490 1.00 23.14 O ATOM 151 CB THR A 9 6.803 13.146 5.238 1.00 18.97 C ATOM 152 OG1 THR A 9 6.551 12.326 4.106 1.00 20.24 O ATOM 153 CG2 THR A 9 8.253 12.827 5.638 1.00 19.70 C ATOM 0 H THR A 9 6.462 10.817 6.108 1.00 18.33 H new ATOM 0 HA THR A 9 6.453 13.181 7.372 1.00 19.24 H new ATOM 0 HB THR A 9 6.573 14.174 4.957 1.00 18.97 H new ATOM 0 HG1 THR A 9 7.120 12.613 3.361 1.00 20.24 H new ATOM 0 HG21 THR A 9 8.917 13.042 4.801 1.00 19.70 H new ATOM 0 HG22 THR A 9 8.537 13.439 6.494 1.00 19.70 H new ATOM 0 HG23 THR A 9 8.334 11.773 5.903 1.00 19.70 H new ATOM 161 N GLY A 10 3.605 12.887 5.758 1.00 19.43 N ATOM 162 CA GLY A 10 2.317 13.508 5.709 1.00 18.74 C ATOM 163 C GLY A 10 1.901 13.885 4.329 1.00 17.62 C ATOM 164 O GLY A 10 1.160 14.834 4.075 1.00 19.74 O ATOM 0 H GLY A 10 3.625 11.942 5.375 1.00 19.43 H new ATOM 0 HA2 GLY A 10 1.577 12.829 6.132 1.00 18.74 H new ATOM 0 HA3 GLY A 10 2.326 14.400 6.335 1.00 18.74 H new ATOM 168 N LYS A 11 2.254 13.022 3.359 1.00 13.56 N ATOM 169 CA LYS A 11 1.714 13.097 2.037 1.00 11.91 C ATOM 170 C LYS A 11 0.649 12.055 2.038 1.00 10.18 C ATOM 171 O LYS A 11 0.759 11.079 2.779 1.00 9.10 O ATOM 172 CB LYS A 11 2.884 12.798 1.085 1.00 13.43 C ATOM 173 CG LYS A 11 2.496 12.561 -0.376 1.00 16.69 C ATOM 174 CD LYS A 11 3.744 12.491 -1.258 1.00 17.92 C ATOM 175 CE LYS A 11 3.423 12.675 -2.743 1.00 20.81 C ATOM 176 NZ LYS A 11 4.619 12.994 -3.553 1.00 21.93 N ATOM 0 H LYS A 11 2.922 12.263 3.494 1.00 13.56 H new ATOM 0 HA LYS A 11 1.287 14.051 1.728 1.00 11.91 H new ATOM 0 HB2 LYS A 11 3.586 13.631 1.126 1.00 13.43 H new ATOM 0 HB3 LYS A 11 3.412 11.917 1.451 1.00 13.43 H new ATOM 0 HG2 LYS A 11 1.930 11.633 -0.462 1.00 16.69 H new ATOM 0 HG3 LYS A 11 1.845 13.365 -0.720 1.00 16.69 H new ATOM 0 HD2 LYS A 11 4.450 13.260 -0.944 1.00 17.92 H new ATOM 0 HD3 LYS A 11 4.235 11.529 -1.112 1.00 17.92 H new ATOM 0 HE2 LYS A 11 2.963 11.764 -3.126 1.00 20.81 H new ATOM 0 HE3 LYS A 11 2.690 13.474 -2.855 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 4.325 13.433 -4.449 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 5.228 13.654 -3.028 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 5.146 12.120 -3.752 1.00 21.93 H new ATOM 190 N THR A 12 -0.380 12.239 1.192 1.00 9.63 N ATOM 191 CA THR A 12 -1.241 11.176 0.777 1.00 9.85 C ATOM 192 C THR A 12 -1.094 10.800 -0.657 1.00 11.66 C ATOM 193 O THR A 12 -1.577 11.520 -1.529 1.00 12.33 O ATOM 194 CB THR A 12 -2.706 11.342 1.055 1.00 10.85 C ATOM 195 OG1 THR A 12 -2.894 11.503 2.454 1.00 10.91 O ATOM 196 CG2 THR A 12 -3.650 10.184 0.690 1.00 9.63 C ATOM 0 H THR A 12 -0.619 13.145 0.788 1.00 9.63 H new ATOM 0 HA THR A 12 -0.876 10.378 1.423 1.00 9.85 H new ATOM 0 HB THR A 12 -2.966 12.189 0.420 1.00 10.85 H new ATOM 0 HG1 THR A 12 -3.849 11.614 2.645 1.00 10.91 H new ATOM 0 HG21 THR A 12 -4.674 10.453 0.950 1.00 9.63 H new ATOM 0 HG22 THR A 12 -3.587 9.987 -0.380 1.00 9.63 H new ATOM 0 HG23 THR A 12 -3.359 9.290 1.241 1.00 9.63 H new ATOM 204 N ILE A 13 -0.471 9.658 -1.000 1.00 10.42 N ATOM 205 CA ILE A 13 -0.487 9.150 -2.336 1.00 11.84 C ATOM 206 C ILE A 13 -1.772 8.429 -2.554 1.00 10.55 C ATOM 207 O ILE A 13 -2.028 7.389 -1.949 1.00 11.92 O ATOM 208 CB ILE A 13 0.609 8.135 -2.476 1.00 14.86 C ATOM 209 CG1 ILE A 13 2.030 8.630 -2.157 1.00 14.87 C ATOM 210 CG2 ILE A 13 0.623 7.674 -3.943 1.00 17.08 C ATOM 211 CD1 ILE A 13 3.010 7.515 -1.794 1.00 16.46 C ATOM 0 H ILE A 13 0.051 9.080 -0.341 1.00 10.42 H new ATOM 0 HA ILE A 13 -0.364 9.970 -3.044 1.00 11.84 H new ATOM 0 HB ILE A 13 0.383 7.356 -1.748 1.00 14.86 H new ATOM 0 HG12 ILE A 13 2.417 9.173 -3.019 1.00 14.87 H new ATOM 0 HG13 ILE A 13 1.980 9.339 -1.330 1.00 14.87 H new ATOM 0 HG21 ILE A 13 1.410 6.933 -4.084 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -0.341 7.232 -4.195 1.00 17.08 H new ATOM 0 HG23 ILE A 13 0.810 8.530 -4.592 1.00 17.08 H new ATOM 0 HD11 ILE A 13 3.989 7.945 -1.583 1.00 16.46 H new ATOM 0 HD12 ILE A 13 2.649 6.986 -0.912 1.00 16.46 H new ATOM 0 HD13 ILE A 13 3.092 6.817 -2.627 1.00 16.46 H new ATOM 223 N THR A 14 -2.707 8.980 -3.349 1.00 9.39 N ATOM 224 CA THR A 14 -3.908 8.324 -3.762 1.00 9.63 C ATOM 225 C THR A 14 -3.639 7.362 -4.868 1.00 11.20 C ATOM 226 O THR A 14 -2.800 7.624 -5.728 1.00 11.63 O ATOM 227 CB THR A 14 -5.059 9.238 -4.062 1.00 10.38 C ATOM 228 OG1 THR A 14 -4.618 10.205 -5.004 1.00 16.30 O ATOM 229 CG2 THR A 14 -5.401 10.010 -2.777 1.00 11.66 C ATOM 0 H THR A 14 -2.621 9.926 -3.720 1.00 9.39 H new ATOM 0 HA THR A 14 -4.246 7.761 -2.892 1.00 9.63 H new ATOM 0 HB THR A 14 -5.910 8.667 -4.433 1.00 10.38 H new ATOM 0 HG1 THR A 14 -5.356 10.814 -5.217 1.00 16.30 H new ATOM 0 HG21 THR A 14 -6.237 10.683 -2.968 1.00 11.66 H new ATOM 0 HG22 THR A 14 -5.675 9.306 -1.991 1.00 11.66 H new ATOM 0 HG23 THR A 14 -4.534 10.589 -2.459 1.00 11.66 H new ATOM 237 N LEU A 15 -4.285 6.188 -4.747 1.00 8.29 N ATOM 238 CA LEU A 15 -4.123 5.104 -5.665 1.00 9.03 C ATOM 239 C LEU A 15 -5.448 4.521 -6.018 1.00 8.59 C ATOM 240 O LEU A 15 -6.295 4.364 -5.140 1.00 7.79 O ATOM 241 CB LEU A 15 -3.335 3.930 -5.060 1.00 11.08 C ATOM 242 CG LEU A 15 -1.941 4.280 -4.512 1.00 15.79 C ATOM 243 CD1 LEU A 15 -1.438 3.089 -3.679 1.00 15.27 C ATOM 244 CD2 LEU A 15 -0.911 4.570 -5.617 1.00 15.88 C ATOM 0 H LEU A 15 -4.938 5.988 -3.990 1.00 8.29 H new ATOM 0 HA LEU A 15 -3.598 5.529 -6.521 1.00 9.03 H new ATOM 0 HB2 LEU A 15 -3.925 3.497 -4.253 1.00 11.08 H new ATOM 0 HB3 LEU A 15 -3.223 3.159 -5.822 1.00 11.08 H new ATOM 0 HG LEU A 15 -2.042 5.188 -3.917 1.00 15.79 H new ATOM 0 HD11 LEU A 15 -0.449 3.316 -3.280 1.00 15.27 H new ATOM 0 HD12 LEU A 15 -2.128 2.904 -2.856 1.00 15.27 H new ATOM 0 HD13 LEU A 15 -1.380 2.202 -4.310 1.00 15.27 H new ATOM 0 HD21 LEU A 15 0.051 4.810 -5.164 1.00 15.88 H new ATOM 0 HD22 LEU A 15 -0.803 3.692 -6.254 1.00 15.88 H new ATOM 0 HD23 LEU A 15 -1.250 5.414 -6.218 1.00 15.88 H new ATOM 256 N GLU A 16 -5.621 4.184 -7.308 1.00 11.04 N ATOM 257 CA GLU A 16 -6.633 3.350 -7.878 1.00 11.50 C ATOM 258 C GLU A 16 -6.120 1.959 -8.018 1.00 10.13 C ATOM 259 O GLU A 16 -5.337 1.599 -8.897 1.00 9.83 O ATOM 260 CB GLU A 16 -7.214 3.984 -9.154 1.00 17.22 C ATOM 261 CG GLU A 16 -8.211 3.179 -9.990 1.00 23.33 C ATOM 262 CD GLU A 16 -9.604 3.151 -9.377 1.00 26.99 C ATOM 263 OE1 GLU A 16 -10.125 4.282 -9.180 1.00 28.90 O ATOM 264 OE2 GLU A 16 -10.092 2.002 -9.211 1.00 28.86 O ATOM 0 H GLU A 16 -4.984 4.534 -8.024 1.00 11.04 H new ATOM 0 HA GLU A 16 -7.491 3.272 -7.211 1.00 11.50 H new ATOM 0 HB2 GLU A 16 -7.701 4.916 -8.867 1.00 17.22 H new ATOM 0 HB3 GLU A 16 -6.378 4.248 -9.802 1.00 17.22 H new ATOM 0 HG2 GLU A 16 -8.268 3.606 -10.991 1.00 23.33 H new ATOM 0 HG3 GLU A 16 -7.846 2.158 -10.099 1.00 23.33 H new ATOM 271 N VAL A 17 -6.613 0.958 -7.268 1.00 8.99 N ATOM 272 CA VAL A 17 -6.316 -0.440 -7.328 1.00 8.85 C ATOM 273 C VAL A 17 -7.610 -1.173 -7.242 1.00 8.04 C ATOM 274 O VAL A 17 -8.585 -0.657 -6.697 1.00 8.99 O ATOM 275 CB VAL A 17 -5.243 -0.939 -6.406 1.00 9.78 C ATOM 276 CG1 VAL A 17 -3.981 -0.140 -6.773 1.00 12.05 C ATOM 277 CG2 VAL A 17 -5.707 -0.671 -4.965 1.00 10.54 C ATOM 0 H VAL A 17 -7.297 1.154 -6.537 1.00 8.99 H new ATOM 0 HA VAL A 17 -5.833 -0.644 -8.284 1.00 8.85 H new ATOM 0 HB VAL A 17 -5.039 -2.006 -6.493 1.00 9.78 H new ATOM 0 HG11 VAL A 17 -3.154 -0.454 -6.136 1.00 12.05 H new ATOM 0 HG12 VAL A 17 -3.725 -0.323 -7.817 1.00 12.05 H new ATOM 0 HG13 VAL A 17 -4.168 0.924 -6.626 1.00 12.05 H new ATOM 0 HG21 VAL A 17 -4.948 -1.023 -4.267 1.00 10.54 H new ATOM 0 HG22 VAL A 17 -5.860 0.399 -4.825 1.00 10.54 H new ATOM 0 HG23 VAL A 17 -6.642 -1.199 -4.780 1.00 10.54 H new ATOM 287 N GLU A 18 -7.654 -2.460 -7.632 1.00 7.29 N ATOM 288 CA GLU A 18 -8.851 -3.240 -7.577 1.00 7.08 C ATOM 289 C GLU A 18 -8.814 -4.051 -6.328 1.00 6.45 C ATOM 290 O GLU A 18 -7.728 -4.197 -5.770 1.00 5.28 O ATOM 291 CB GLU A 18 -8.840 -4.221 -8.761 1.00 10.28 C ATOM 292 CG GLU A 18 -9.067 -3.431 -10.052 1.00 12.65 C ATOM 293 CD GLU A 18 -10.486 -2.886 -10.133 1.00 14.15 C ATOM 294 OE1 GLU A 18 -11.339 -3.688 -9.668 1.00 14.33 O ATOM 295 OE2 GLU A 18 -10.757 -1.785 -10.682 1.00 18.17 O ATOM 0 H GLU A 18 -6.845 -2.967 -7.991 1.00 7.29 H new ATOM 0 HA GLU A 18 -9.730 -2.596 -7.607 1.00 7.08 H new ATOM 0 HB2 GLU A 18 -7.889 -4.751 -8.804 1.00 10.28 H new ATOM 0 HB3 GLU A 18 -9.619 -4.973 -8.636 1.00 10.28 H new ATOM 0 HG2 GLU A 18 -8.356 -2.606 -10.104 1.00 12.65 H new ATOM 0 HG3 GLU A 18 -8.874 -4.073 -10.911 1.00 12.65 H new ATOM 302 N PRO A 19 -9.848 -4.668 -5.837 1.00 7.24 N ATOM 303 CA PRO A 19 -9.729 -5.534 -4.701 1.00 7.07 C ATOM 304 C PRO A 19 -8.807 -6.700 -4.801 1.00 6.65 C ATOM 305 O PRO A 19 -8.423 -7.258 -3.774 1.00 6.37 O ATOM 306 CB PRO A 19 -11.162 -6.001 -4.454 1.00 7.61 C ATOM 307 CG PRO A 19 -12.024 -4.787 -4.833 1.00 8.16 C ATOM 308 CD PRO A 19 -11.200 -4.145 -5.961 1.00 7.49 C ATOM 0 HA PRO A 19 -9.262 -4.972 -3.892 1.00 7.07 H new ATOM 0 HB2 PRO A 19 -11.408 -6.870 -5.064 1.00 7.61 H new ATOM 0 HB3 PRO A 19 -11.314 -6.288 -3.413 1.00 7.61 H new ATOM 0 HG2 PRO A 19 -13.017 -5.082 -5.171 1.00 8.16 H new ATOM 0 HG3 PRO A 19 -12.163 -4.107 -3.992 1.00 8.16 H new ATOM 0 HD2 PRO A 19 -11.622 -4.389 -6.936 1.00 7.49 H new ATOM 0 HD3 PRO A 19 -11.205 -3.058 -5.874 1.00 7.49 H new ATOM 316 N SER A 20 -8.489 -7.080 -6.051 1.00 6.80 N ATOM 317 CA SER A 20 -7.750 -8.282 -6.280 1.00 6.28 C ATOM 318 C SER A 20 -6.299 -8.016 -6.487 1.00 8.45 C ATOM 319 O SER A 20 -5.554 -8.926 -6.849 1.00 7.26 O ATOM 320 CB SER A 20 -8.209 -9.034 -7.541 1.00 8.57 C ATOM 321 OG SER A 20 -9.625 -9.138 -7.512 1.00 11.13 O ATOM 0 H SER A 20 -8.740 -6.563 -6.894 1.00 6.80 H new ATOM 0 HA SER A 20 -7.928 -8.877 -5.384 1.00 6.28 H new ATOM 0 HB2 SER A 20 -7.886 -8.504 -8.437 1.00 8.57 H new ATOM 0 HB3 SER A 20 -7.757 -10.025 -7.577 1.00 8.57 H new ATOM 0 HG SER A 20 -9.934 -9.614 -8.311 1.00 11.13 H new ATOM 327 N ASP A 21 -5.777 -6.811 -6.195 1.00 7.50 N ATOM 328 CA ASP A 21 -4.389 -6.488 -6.303 1.00 7.70 C ATOM 329 C ASP A 21 -3.696 -6.916 -5.055 1.00 7.08 C ATOM 330 O ASP A 21 -4.133 -6.681 -3.930 1.00 8.11 O ATOM 331 CB ASP A 21 -4.199 -4.990 -6.595 1.00 11.00 C ATOM 332 CG ASP A 21 -4.208 -4.691 -8.088 1.00 15.32 C ATOM 333 OD1 ASP A 21 -3.145 -5.000 -8.690 1.00 18.03 O ATOM 334 OD2 ASP A 21 -5.145 -4.053 -8.638 1.00 14.36 O ATOM 0 H ASP A 21 -6.347 -6.030 -5.870 1.00 7.50 H new ATOM 0 HA ASP A 21 -3.945 -7.023 -7.142 1.00 7.70 H new ATOM 0 HB2 ASP A 21 -4.992 -4.423 -6.108 1.00 11.00 H new ATOM 0 HB3 ASP A 21 -3.256 -4.654 -6.164 1.00 11.00 H new ATOM 339 N THR A 22 -2.571 -7.633 -5.226 1.00 5.37 N ATOM 340 CA THR A 22 -1.620 -7.857 -4.181 1.00 6.01 C ATOM 341 C THR A 22 -1.011 -6.636 -3.582 1.00 8.01 C ATOM 342 O THR A 22 -0.964 -5.581 -4.211 1.00 8.11 O ATOM 343 CB THR A 22 -0.660 -8.955 -4.531 1.00 8.92 C ATOM 344 OG1 THR A 22 -0.081 -8.513 -5.750 1.00 10.22 O ATOM 345 CG2 THR A 22 -1.328 -10.318 -4.776 1.00 9.65 C ATOM 0 H THR A 22 -2.316 -8.068 -6.113 1.00 5.37 H new ATOM 0 HA THR A 22 -2.199 -8.225 -3.334 1.00 6.01 H new ATOM 0 HB THR A 22 0.038 -9.119 -3.710 1.00 8.92 H new ATOM 0 HG1 THR A 22 -0.209 -9.197 -6.440 1.00 10.22 H new ATOM 0 HG21 THR A 22 -0.566 -11.057 -5.023 1.00 9.65 H new ATOM 0 HG22 THR A 22 -1.858 -10.630 -3.876 1.00 9.65 H new ATOM 0 HG23 THR A 22 -2.034 -10.234 -5.602 1.00 9.65 H new ATOM 353 N ILE A 23 -0.364 -6.656 -2.403 1.00 8.32 N ATOM 354 CA ILE A 23 0.253 -5.556 -1.728 1.00 9.92 C ATOM 355 C ILE A 23 1.531 -5.288 -2.445 1.00 10.01 C ATOM 356 O ILE A 23 2.041 -4.170 -2.503 1.00 8.71 O ATOM 357 CB ILE A 23 0.465 -5.704 -0.251 1.00 10.78 C ATOM 358 CG1 ILE A 23 -0.806 -5.968 0.574 1.00 11.38 C ATOM 359 CG2 ILE A 23 1.274 -4.606 0.461 1.00 10.90 C ATOM 360 CD1 ILE A 23 -1.799 -4.806 0.590 1.00 12.30 C ATOM 0 H ILE A 23 -0.265 -7.523 -1.875 1.00 8.32 H new ATOM 0 HA ILE A 23 -0.441 -4.716 -1.767 1.00 9.92 H new ATOM 0 HB ILE A 23 1.084 -6.601 -0.271 1.00 10.78 H new ATOM 0 HG12 ILE A 23 -1.305 -6.852 0.177 1.00 11.38 H new ATOM 0 HG13 ILE A 23 -0.518 -6.198 1.600 1.00 11.38 H new ATOM 0 HG21 ILE A 23 1.349 -4.840 1.523 1.00 10.90 H new ATOM 0 HG22 ILE A 23 2.274 -4.553 0.029 1.00 10.90 H new ATOM 0 HG23 ILE A 23 0.773 -3.646 0.336 1.00 10.90 H new ATOM 0 HD11 ILE A 23 -2.665 -5.076 1.194 1.00 12.30 H new ATOM 0 HD12 ILE A 23 -1.320 -3.924 1.016 1.00 12.30 H new ATOM 0 HD13 ILE A 23 -2.120 -4.588 -0.428 1.00 12.30 H new ATOM 372 N GLU A 24 1.976 -6.274 -3.244 1.00 9.54 N ATOM 373 CA GLU A 24 3.095 -6.090 -4.115 1.00 11.81 C ATOM 374 C GLU A 24 2.678 -5.144 -5.188 1.00 11.14 C ATOM 375 O GLU A 24 3.361 -4.163 -5.477 1.00 10.62 O ATOM 376 CB GLU A 24 3.484 -7.483 -4.641 1.00 19.24 C ATOM 377 CG GLU A 24 4.814 -7.606 -5.387 1.00 27.76 C ATOM 378 CD GLU A 24 5.254 -9.049 -5.592 1.00 32.92 C ATOM 379 OE1 GLU A 24 4.346 -9.895 -5.807 1.00 36.51 O ATOM 380 OE2 GLU A 24 6.486 -9.310 -5.557 1.00 34.80 O ATOM 0 H GLU A 24 1.558 -7.204 -3.287 1.00 9.54 H new ATOM 0 HA GLU A 24 3.969 -5.659 -3.626 1.00 11.81 H new ATOM 0 HB2 GLU A 24 3.508 -8.169 -3.794 1.00 19.24 H new ATOM 0 HB3 GLU A 24 2.691 -7.826 -5.306 1.00 19.24 H new ATOM 0 HG2 GLU A 24 4.725 -7.118 -6.358 1.00 27.76 H new ATOM 0 HG3 GLU A 24 5.586 -7.073 -4.832 1.00 27.76 H new ATOM 387 N ASN A 25 1.501 -5.352 -5.805 1.00 9.43 N ATOM 388 CA ASN A 25 1.025 -4.414 -6.774 1.00 10.96 C ATOM 389 C ASN A 25 0.647 -3.040 -6.341 1.00 9.68 C ATOM 390 O ASN A 25 0.771 -2.092 -7.114 1.00 9.33 O ATOM 391 CB ASN A 25 -0.040 -5.006 -7.713 1.00 16.78 C ATOM 392 CG ASN A 25 0.670 -6.031 -8.585 1.00 22.31 C ATOM 393 OD1 ASN A 25 1.473 -5.716 -9.462 1.00 25.66 O ATOM 394 ND2 ASN A 25 0.507 -7.344 -8.267 1.00 24.70 N ATOM 0 H ASN A 25 0.890 -6.152 -5.638 1.00 9.43 H new ATOM 0 HA ASN A 25 1.954 -4.235 -7.316 1.00 10.96 H new ATOM 0 HB2 ASN A 25 -0.843 -5.473 -7.143 1.00 16.78 H new ATOM 0 HB3 ASN A 25 -0.494 -4.226 -8.324 1.00 16.78 H new ATOM 0 HD21 ASN A 25 1.048 -8.058 -8.755 1.00 24.70 H new ATOM 0 HD22 ASN A 25 -0.157 -7.614 -7.541 1.00 24.70 H new ATOM 401 N VAL A 26 0.190 -2.909 -5.082 1.00 6.52 N ATOM 402 CA VAL A 26 0.130 -1.627 -4.453 1.00 5.53 C ATOM 403 C VAL A 26 1.404 -0.858 -4.514 1.00 4.42 C ATOM 404 O VAL A 26 1.436 0.301 -4.927 1.00 3.40 O ATOM 405 CB VAL A 26 -0.500 -1.661 -3.092 1.00 3.86 C ATOM 406 CG1 VAL A 26 -0.568 -0.258 -2.465 1.00 7.25 C ATOM 407 CG2 VAL A 26 -1.908 -2.276 -3.165 1.00 8.12 C ATOM 0 H VAL A 26 -0.135 -3.684 -4.504 1.00 6.52 H new ATOM 0 HA VAL A 26 -0.558 -1.046 -5.067 1.00 5.53 H new ATOM 0 HB VAL A 26 0.128 -2.284 -2.455 1.00 3.86 H new ATOM 0 HG11 VAL A 26 -1.030 -0.322 -1.480 1.00 7.25 H new ATOM 0 HG12 VAL A 26 0.440 0.146 -2.368 1.00 7.25 H new ATOM 0 HG13 VAL A 26 -1.162 0.397 -3.103 1.00 7.25 H new ATOM 0 HG21 VAL A 26 -2.350 -2.293 -2.169 1.00 8.12 H new ATOM 0 HG22 VAL A 26 -2.532 -1.678 -3.829 1.00 8.12 H new ATOM 0 HG23 VAL A 26 -1.841 -3.294 -3.549 1.00 8.12 H new ATOM 417 N LYS A 27 2.537 -1.458 -4.108 1.00 2.64 N ATOM 418 CA LYS A 27 3.829 -0.854 -3.999 1.00 4.14 C ATOM 419 C LYS A 27 4.402 -0.594 -5.349 1.00 5.58 C ATOM 420 O LYS A 27 5.011 0.444 -5.605 1.00 4.11 O ATOM 421 CB LYS A 27 4.629 -1.883 -3.183 1.00 3.97 C ATOM 422 CG LYS A 27 4.195 -1.953 -1.718 1.00 7.45 C ATOM 423 CD LYS A 27 5.024 -3.019 -0.999 1.00 9.02 C ATOM 424 CE LYS A 27 4.706 -3.103 0.495 1.00 12.90 C ATOM 425 NZ LYS A 27 5.563 -4.186 1.027 1.00 15.47 N ATOM 0 H LYS A 27 2.549 -2.441 -3.835 1.00 2.64 H new ATOM 0 HA LYS A 27 3.827 0.124 -3.517 1.00 4.14 H new ATOM 0 HB2 LYS A 27 4.514 -2.867 -3.637 1.00 3.97 H new ATOM 0 HB3 LYS A 27 5.689 -1.632 -3.231 1.00 3.97 H new ATOM 0 HG2 LYS A 27 4.332 -0.984 -1.239 1.00 7.45 H new ATOM 0 HG3 LYS A 27 3.134 -2.194 -1.652 1.00 7.45 H new ATOM 0 HD2 LYS A 27 4.841 -3.989 -1.461 1.00 9.02 H new ATOM 0 HD3 LYS A 27 6.084 -2.799 -1.129 1.00 9.02 H new ATOM 0 HE2 LYS A 27 4.916 -2.157 0.994 1.00 12.90 H new ATOM 0 HE3 LYS A 27 3.651 -3.322 0.659 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 5.054 -4.695 1.778 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 5.802 -4.848 0.261 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 6.437 -3.778 1.417 1.00 15.47 H new ATOM 439 N ALA A 28 4.206 -1.557 -6.267 1.00 6.61 N ATOM 440 CA ALA A 28 4.454 -1.531 -7.675 1.00 7.74 C ATOM 441 C ALA A 28 3.795 -0.340 -8.282 1.00 9.17 C ATOM 442 O ALA A 28 4.418 0.487 -8.945 1.00 11.45 O ATOM 443 CB ALA A 28 4.197 -2.834 -8.450 1.00 7.68 C ATOM 0 H ALA A 28 3.828 -2.461 -5.984 1.00 6.61 H new ATOM 0 HA ALA A 28 5.535 -1.439 -7.776 1.00 7.74 H new ATOM 0 HB1 ALA A 28 4.423 -2.680 -9.505 1.00 7.68 H new ATOM 0 HB2 ALA A 28 4.834 -3.625 -8.054 1.00 7.68 H new ATOM 0 HB3 ALA A 28 3.151 -3.122 -8.341 1.00 7.68 H new ATOM 449 N LYS A 29 2.505 -0.075 -8.010 1.00 8.96 N ATOM 450 CA LYS A 29 1.840 1.120 -8.428 1.00 7.90 C ATOM 451 C LYS A 29 2.365 2.405 -7.888 1.00 6.92 C ATOM 452 O LYS A 29 2.484 3.404 -8.595 1.00 6.87 O ATOM 453 CB LYS A 29 0.336 0.981 -8.137 1.00 10.28 C ATOM 454 CG LYS A 29 -0.441 1.852 -9.126 1.00 14.94 C ATOM 455 CD LYS A 29 -1.841 1.297 -9.394 1.00 19.69 C ATOM 456 CE LYS A 29 -2.370 1.761 -10.752 1.00 22.63 C ATOM 457 NZ LYS A 29 -3.702 1.151 -10.962 1.00 24.98 N ATOM 0 H LYS A 29 1.906 -0.711 -7.483 1.00 8.96 H new ATOM 0 HA LYS A 29 2.043 1.200 -9.496 1.00 7.90 H new ATOM 0 HB2 LYS A 29 0.029 -0.061 -8.229 1.00 10.28 H new ATOM 0 HB3 LYS A 29 0.120 1.288 -7.114 1.00 10.28 H new ATOM 0 HG2 LYS A 29 -0.521 2.865 -8.733 1.00 14.94 H new ATOM 0 HG3 LYS A 29 0.110 1.917 -10.064 1.00 14.94 H new ATOM 0 HD2 LYS A 29 -1.815 0.208 -9.364 1.00 19.69 H new ATOM 0 HD3 LYS A 29 -2.521 1.622 -8.606 1.00 19.69 H new ATOM 0 HE2 LYS A 29 -2.441 2.848 -10.781 1.00 22.63 H new ATOM 0 HE3 LYS A 29 -1.686 1.465 -11.548 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 -4.247 1.730 -11.632 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 -3.588 0.192 -11.347 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 -4.208 1.102 -10.055 1.00 24.98 H new ATOM 471 N ILE A 30 2.823 2.473 -6.625 1.00 4.57 N ATOM 472 CA ILE A 30 3.578 3.518 -6.005 1.00 5.58 C ATOM 473 C ILE A 30 4.864 3.760 -6.717 1.00 7.26 C ATOM 474 O ILE A 30 5.065 4.919 -7.075 1.00 9.46 O ATOM 475 CB ILE A 30 3.760 3.328 -4.528 1.00 5.36 C ATOM 476 CG1 ILE A 30 2.364 3.270 -3.885 1.00 2.94 C ATOM 477 CG2 ILE A 30 4.551 4.503 -3.930 1.00 2.78 C ATOM 478 CD1 ILE A 30 2.440 2.595 -2.516 1.00 2.00 C ATOM 0 H ILE A 30 2.643 1.712 -5.970 1.00 4.57 H new ATOM 0 HA ILE A 30 2.981 4.425 -6.101 1.00 5.58 H new ATOM 0 HB ILE A 30 4.314 2.409 -4.337 1.00 5.36 H new ATOM 0 HG12 ILE A 30 1.962 4.278 -3.780 1.00 2.94 H new ATOM 0 HG13 ILE A 30 1.680 2.720 -4.532 1.00 2.94 H new ATOM 0 HG21 ILE A 30 4.675 4.350 -2.858 1.00 2.78 H new ATOM 0 HG22 ILE A 30 5.531 4.560 -4.404 1.00 2.78 H new ATOM 0 HG23 ILE A 30 4.009 5.433 -4.104 1.00 2.78 H new ATOM 0 HD11 ILE A 30 1.445 2.560 -2.072 1.00 2.00 H new ATOM 0 HD12 ILE A 30 2.821 1.580 -2.631 1.00 2.00 H new ATOM 0 HD13 ILE A 30 3.108 3.162 -1.867 1.00 2.00 H new ATOM 490 N GLN A 31 5.664 2.736 -7.063 1.00 7.06 N ATOM 491 CA GLN A 31 6.827 2.978 -7.858 1.00 8.67 C ATOM 492 C GLN A 31 6.654 3.664 -9.170 1.00 10.90 C ATOM 493 O GLN A 31 7.366 4.600 -9.529 1.00 9.63 O ATOM 494 CB GLN A 31 7.586 1.653 -8.039 1.00 9.12 C ATOM 495 CG GLN A 31 8.823 1.637 -8.939 1.00 10.76 C ATOM 496 CD GLN A 31 9.314 0.196 -8.942 1.00 13.78 C ATOM 497 OE1 GLN A 31 10.417 -0.109 -8.491 1.00 14.48 O ATOM 498 NE2 GLN A 31 8.498 -0.706 -9.549 1.00 14.76 N ATOM 0 H GLN A 31 5.512 1.762 -6.800 1.00 7.06 H new ATOM 0 HA GLN A 31 7.391 3.716 -7.287 1.00 8.67 H new ATOM 0 HB2 GLN A 31 7.891 1.308 -7.051 1.00 9.12 H new ATOM 0 HB3 GLN A 31 6.882 0.919 -8.430 1.00 9.12 H new ATOM 0 HG2 GLN A 31 8.577 1.969 -9.948 1.00 10.76 H new ATOM 0 HG3 GLN A 31 9.591 2.311 -8.560 1.00 10.76 H new ATOM 0 HE21 GLN A 31 7.590 -0.411 -9.909 1.00 14.76 H new ATOM 0 HE22 GLN A 31 8.793 -1.678 -9.644 1.00 14.76 H new ATOM 507 N ASP A 32 5.526 3.346 -9.829 1.00 10.93 N ATOM 508 CA ASP A 32 5.137 3.868 -11.102 1.00 14.01 C ATOM 509 C ASP A 32 4.765 5.296 -10.892 1.00 14.04 C ATOM 510 O ASP A 32 5.181 6.209 -11.604 1.00 13.39 O ATOM 511 CB ASP A 32 4.052 2.967 -11.715 1.00 18.01 C ATOM 512 CG ASP A 32 3.644 3.385 -13.120 1.00 24.33 C ATOM 513 OD1 ASP A 32 4.385 3.249 -14.130 1.00 26.29 O ATOM 514 OD2 ASP A 32 2.533 3.980 -13.146 1.00 25.17 O ATOM 0 H ASP A 32 4.846 2.686 -9.451 1.00 10.93 H new ATOM 0 HA ASP A 32 5.937 3.860 -11.843 1.00 14.01 H new ATOM 0 HB2 ASP A 32 4.415 1.939 -11.740 1.00 18.01 H new ATOM 0 HB3 ASP A 32 3.173 2.979 -11.070 1.00 18.01 H new ATOM 519 N LYS A 33 4.021 5.580 -9.808 1.00 14.22 N ATOM 520 CA LYS A 33 3.526 6.909 -9.627 1.00 14.00 C ATOM 521 C LYS A 33 4.514 7.890 -9.096 1.00 12.37 C ATOM 522 O LYS A 33 4.758 8.971 -9.631 1.00 12.17 O ATOM 523 CB LYS A 33 2.370 6.844 -8.616 1.00 18.62 C ATOM 524 CG LYS A 33 1.606 8.099 -8.188 1.00 24.00 C ATOM 525 CD LYS A 33 0.287 7.871 -7.447 1.00 27.61 C ATOM 526 CE LYS A 33 -0.806 7.459 -8.436 1.00 27.64 C ATOM 527 NZ LYS A 33 -1.201 8.703 -9.132 1.00 30.06 N ATOM 0 H LYS A 33 3.768 4.914 -9.078 1.00 14.22 H new ATOM 0 HA LYS A 33 3.239 7.259 -10.618 1.00 14.00 H new ATOM 0 HB2 LYS A 33 1.634 6.149 -9.021 1.00 18.62 H new ATOM 0 HB3 LYS A 33 2.769 6.392 -7.708 1.00 18.62 H new ATOM 0 HG2 LYS A 33 2.258 8.695 -7.550 1.00 24.00 H new ATOM 0 HG3 LYS A 33 1.400 8.694 -9.078 1.00 24.00 H new ATOM 0 HD2 LYS A 33 0.415 7.097 -6.691 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -0.008 8.781 -6.925 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -0.436 6.715 -9.142 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -1.655 7.013 -7.918 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 -2.207 8.896 -8.953 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -0.628 9.496 -8.778 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -1.046 8.593 -10.154 1.00 30.06 H new ATOM 541 N GLU A 34 5.037 7.515 -7.915 1.00 10.11 N ATOM 542 CA GLU A 34 5.906 8.384 -7.184 1.00 10.07 C ATOM 543 C GLU A 34 7.320 8.248 -7.632 1.00 9.32 C ATOM 544 O GLU A 34 8.073 9.201 -7.826 1.00 11.61 O ATOM 545 CB GLU A 34 5.789 8.044 -5.689 1.00 14.77 C ATOM 546 CG GLU A 34 4.547 8.619 -5.004 1.00 18.75 C ATOM 547 CD GLU A 34 4.495 10.139 -5.066 1.00 22.28 C ATOM 548 OE1 GLU A 34 5.564 10.764 -4.836 1.00 25.19 O ATOM 549 OE2 GLU A 34 3.490 10.747 -5.521 1.00 21.95 O ATOM 0 H GLU A 34 4.860 6.615 -7.468 1.00 10.11 H new ATOM 0 HA GLU A 34 5.608 9.417 -7.364 1.00 10.07 H new ATOM 0 HB2 GLU A 34 5.782 6.960 -5.575 1.00 14.77 H new ATOM 0 HB3 GLU A 34 6.676 8.413 -5.175 1.00 14.77 H new ATOM 0 HG2 GLU A 34 3.654 8.209 -5.476 1.00 18.75 H new ATOM 0 HG3 GLU A 34 4.531 8.301 -3.962 1.00 18.75 H new ATOM 556 N GLY A 35 7.868 7.023 -7.730 1.00 7.22 N ATOM 557 CA GLY A 35 9.257 6.756 -7.936 1.00 6.29 C ATOM 558 C GLY A 35 9.907 6.315 -6.669 1.00 6.93 C ATOM 559 O GLY A 35 11.118 6.438 -6.491 1.00 7.41 O ATOM 0 H GLY A 35 7.309 6.172 -7.661 1.00 7.22 H new ATOM 0 HA2 GLY A 35 9.374 5.985 -8.697 1.00 6.29 H new ATOM 0 HA3 GLY A 35 9.752 7.652 -8.311 1.00 6.29 H new ATOM 563 N ILE A 36 9.142 5.678 -5.765 1.00 5.86 N ATOM 564 CA ILE A 36 9.596 5.114 -4.533 1.00 6.07 C ATOM 565 C ILE A 36 9.620 3.638 -4.741 1.00 6.36 C ATOM 566 O ILE A 36 8.542 3.224 -5.163 1.00 6.18 O ATOM 567 CB ILE A 36 8.760 5.421 -3.326 1.00 7.47 C ATOM 568 CG1 ILE A 36 8.102 6.808 -3.417 1.00 8.52 C ATOM 569 CG2 ILE A 36 9.492 5.342 -1.976 1.00 7.36 C ATOM 570 CD1 ILE A 36 7.182 7.267 -2.287 1.00 9.49 C ATOM 0 H ILE A 36 8.140 5.549 -5.905 1.00 5.86 H new ATOM 0 HA ILE A 36 10.567 5.556 -4.310 1.00 6.07 H new ATOM 0 HB ILE A 36 8.015 4.626 -3.343 1.00 7.47 H new ATOM 0 HG12 ILE A 36 8.900 7.545 -3.512 1.00 8.52 H new ATOM 0 HG13 ILE A 36 7.527 6.839 -4.343 1.00 8.52 H new ATOM 0 HG21 ILE A 36 8.797 5.582 -1.171 1.00 7.36 H new ATOM 0 HG22 ILE A 36 9.881 4.334 -1.832 1.00 7.36 H new ATOM 0 HG23 ILE A 36 10.317 6.054 -1.967 1.00 7.36 H new ATOM 0 HD11 ILE A 36 6.803 8.265 -2.509 1.00 9.49 H new ATOM 0 HD12 ILE A 36 6.346 6.574 -2.194 1.00 9.49 H new ATOM 0 HD13 ILE A 36 7.740 7.290 -1.351 1.00 9.49 H new ATOM 582 N PRO A 37 10.684 2.909 -4.581 1.00 8.65 N ATOM 583 CA PRO A 37 10.706 1.571 -5.098 1.00 9.18 C ATOM 584 C PRO A 37 10.160 0.583 -4.126 1.00 9.85 C ATOM 585 O PRO A 37 10.098 0.988 -2.966 1.00 8.51 O ATOM 586 CB PRO A 37 12.172 1.359 -5.472 1.00 11.42 C ATOM 587 CG PRO A 37 12.937 2.282 -4.510 1.00 9.27 C ATOM 588 CD PRO A 37 12.010 3.507 -4.551 1.00 8.33 C ATOM 0 HA PRO A 37 10.057 1.424 -5.961 1.00 9.18 H new ATOM 0 HB2 PRO A 37 12.469 0.318 -5.348 1.00 11.42 H new ATOM 0 HB3 PRO A 37 12.361 1.622 -6.513 1.00 11.42 H new ATOM 0 HG2 PRO A 37 13.031 1.860 -3.509 1.00 9.27 H new ATOM 0 HG3 PRO A 37 13.945 2.507 -4.857 1.00 9.27 H new ATOM 0 HD2 PRO A 37 12.146 4.146 -3.678 1.00 8.33 H new ATOM 0 HD3 PRO A 37 12.195 4.125 -5.430 1.00 8.33 H new ATOM 596 N PRO A 38 9.727 -0.589 -4.486 1.00 8.71 N ATOM 597 CA PRO A 38 9.117 -1.509 -3.571 1.00 9.08 C ATOM 598 C PRO A 38 9.987 -2.023 -2.476 1.00 9.28 C ATOM 599 O PRO A 38 9.422 -2.702 -1.620 1.00 6.50 O ATOM 600 CB PRO A 38 8.593 -2.707 -4.360 1.00 10.31 C ATOM 601 CG PRO A 38 9.173 -2.543 -5.773 1.00 10.81 C ATOM 602 CD PRO A 38 9.656 -1.086 -5.851 1.00 12.00 C ATOM 0 HA PRO A 38 8.333 -0.935 -3.077 1.00 9.08 H new ATOM 0 HB2 PRO A 38 8.914 -3.646 -3.909 1.00 10.31 H new ATOM 0 HB3 PRO A 38 7.503 -2.719 -4.380 1.00 10.31 H new ATOM 0 HG2 PRO A 38 9.995 -3.239 -5.943 1.00 10.81 H new ATOM 0 HG3 PRO A 38 8.419 -2.748 -6.533 1.00 10.81 H new ATOM 0 HD2 PRO A 38 10.632 -1.028 -6.334 1.00 12.00 H new ATOM 0 HD3 PRO A 38 8.970 -0.483 -6.446 1.00 12.00 H new ATOM 610 N ASP A 39 11.316 -1.825 -2.411 1.00 11.20 N ATOM 611 CA ASP A 39 12.212 -2.470 -1.502 1.00 14.96 C ATOM 612 C ASP A 39 12.190 -1.771 -0.186 1.00 13.99 C ATOM 613 O ASP A 39 12.307 -2.336 0.900 1.00 13.75 O ATOM 614 CB ASP A 39 13.642 -2.469 -2.067 1.00 24.16 C ATOM 615 CG ASP A 39 13.589 -3.183 -3.410 1.00 31.06 C ATOM 616 OD1 ASP A 39 13.312 -2.580 -4.481 1.00 34.22 O ATOM 617 OD2 ASP A 39 13.837 -4.415 -3.313 1.00 35.55 O ATOM 0 H ASP A 39 11.794 -1.173 -3.033 1.00 11.20 H new ATOM 0 HA ASP A 39 11.888 -3.502 -1.367 1.00 14.96 H new ATOM 0 HB2 ASP A 39 14.009 -1.450 -2.186 1.00 24.16 H new ATOM 0 HB3 ASP A 39 14.326 -2.977 -1.387 1.00 24.16 H new ATOM 622 N GLN A 40 12.020 -0.439 -0.264 1.00 11.60 N ATOM 623 CA GLN A 40 12.068 0.471 0.838 1.00 10.76 C ATOM 624 C GLN A 40 10.734 0.479 1.502 1.00 8.01 C ATOM 625 O GLN A 40 10.610 0.972 2.622 1.00 8.96 O ATOM 626 CB GLN A 40 12.431 1.870 0.312 1.00 11.14 C ATOM 627 CG GLN A 40 13.798 1.846 -0.376 1.00 14.85 C ATOM 628 CD GLN A 40 14.448 3.218 -0.480 1.00 16.11 C ATOM 629 OE1 GLN A 40 13.827 4.256 -0.256 1.00 20.52 O ATOM 630 NE2 GLN A 40 15.718 3.323 -0.954 1.00 18.16 N ATOM 0 H GLN A 40 11.838 0.030 -1.151 1.00 11.60 H new ATOM 0 HA GLN A 40 12.822 0.168 1.564 1.00 10.76 H new ATOM 0 HB2 GLN A 40 11.670 2.210 -0.390 1.00 11.14 H new ATOM 0 HB3 GLN A 40 12.445 2.583 1.137 1.00 11.14 H new ATOM 0 HG2 GLN A 40 14.461 1.179 0.174 1.00 14.85 H new ATOM 0 HG3 GLN A 40 13.685 1.429 -1.377 1.00 14.85 H new ATOM 0 HE21 GLN A 40 16.260 2.482 -1.150 1.00 18.16 H new ATOM 0 HE22 GLN A 40 16.128 4.243 -1.113 1.00 18.16 H new ATOM 639 N GLN A 41 9.650 0.036 0.840 1.00 6.52 N ATOM 640 CA GLN A 41 8.323 0.274 1.316 1.00 3.87 C ATOM 641 C GLN A 41 7.686 -0.729 2.215 1.00 4.79 C ATOM 642 O GLN A 41 7.625 -1.939 2.007 1.00 6.34 O ATOM 643 CB GLN A 41 7.417 0.449 0.086 1.00 4.20 C ATOM 644 CG GLN A 41 7.610 1.705 -0.767 1.00 3.20 C ATOM 645 CD GLN A 41 6.598 1.554 -1.894 1.00 4.89 C ATOM 646 OE1 GLN A 41 5.425 1.765 -1.587 1.00 5.21 O ATOM 647 NE2 GLN A 41 6.793 1.376 -3.228 1.00 7.13 N ATOM 0 H GLN A 41 9.694 -0.491 -0.032 1.00 6.52 H new ATOM 0 HA GLN A 41 8.430 1.150 1.955 1.00 3.87 H new ATOM 0 HB2 GLN A 41 7.556 -0.419 -0.559 1.00 4.20 H new ATOM 0 HB3 GLN A 41 6.382 0.431 0.427 1.00 4.20 H new ATOM 0 HG2 GLN A 41 7.428 2.611 -0.188 1.00 3.20 H new ATOM 0 HG3 GLN A 41 8.627 1.772 -1.152 1.00 3.20 H new ATOM 0 HE21 GLN A 41 7.731 1.195 -3.587 1.00 7.13 H new ATOM 0 HE22 GLN A 41 6.002 1.424 -3.870 1.00 7.13 H new ATOM 656 N ARG A 42 7.178 -0.240 3.361 1.00 5.73 N ATOM 657 CA ARG A 42 6.328 -0.936 4.276 1.00 6.97 C ATOM 658 C ARG A 42 5.023 -0.235 4.438 1.00 7.15 C ATOM 659 O ARG A 42 4.812 0.885 4.901 1.00 7.33 O ATOM 660 CB ARG A 42 7.062 -1.102 5.617 1.00 13.23 C ATOM 661 CG ARG A 42 6.276 -1.753 6.757 1.00 21.27 C ATOM 662 CD ARG A 42 7.009 -1.831 8.098 1.00 26.14 C ATOM 663 NE ARG A 42 8.150 -2.770 7.906 1.00 32.26 N ATOM 664 CZ ARG A 42 9.191 -2.746 8.789 1.00 34.32 C ATOM 665 NH1 ARG A 42 9.257 -1.922 9.876 1.00 35.30 N ATOM 666 NH2 ARG A 42 10.236 -3.619 8.701 1.00 36.39 N ATOM 0 H ARG A 42 7.377 0.712 3.669 1.00 5.73 H new ATOM 0 HA ARG A 42 6.100 -1.925 3.879 1.00 6.97 H new ATOM 0 HB2 ARG A 42 7.960 -1.694 5.442 1.00 13.23 H new ATOM 0 HB3 ARG A 42 7.390 -0.117 5.949 1.00 13.23 H new ATOM 0 HG2 ARG A 42 5.349 -1.197 6.900 1.00 21.27 H new ATOM 0 HG3 ARG A 42 5.999 -2.763 6.454 1.00 21.27 H new ATOM 0 HD2 ARG A 42 7.364 -0.847 8.403 1.00 26.14 H new ATOM 0 HD3 ARG A 42 6.342 -2.187 8.884 1.00 26.14 H new ATOM 0 HE ARG A 42 8.153 -3.424 7.123 1.00 32.26 H new ATOM 0 HH11 ARG A 42 8.496 -1.271 10.069 1.00 35.30 H new ATOM 0 HH12 ARG A 42 10.067 -1.958 10.495 1.00 35.30 H new ATOM 0 HH21 ARG A 42 10.256 -4.318 7.958 1.00 36.39 H new ATOM 0 HH22 ARG A 42 10.998 -3.573 9.378 1.00 36.39 H new ATOM 680 N LEU A 43 3.970 -1.022 4.155 1.00 4.65 N ATOM 681 CA LEU A 43 2.626 -0.552 4.291 1.00 3.51 C ATOM 682 C LEU A 43 1.890 -1.237 5.390 1.00 5.56 C ATOM 683 O LEU A 43 2.059 -2.435 5.612 1.00 4.19 O ATOM 684 CB LEU A 43 1.865 -0.869 2.993 1.00 3.74 C ATOM 685 CG LEU A 43 2.218 -0.055 1.737 1.00 6.32 C ATOM 686 CD1 LEU A 43 1.346 -0.422 0.524 1.00 6.41 C ATOM 687 CD2 LEU A 43 2.141 1.476 1.868 1.00 9.55 C ATOM 0 H LEU A 43 4.049 -1.986 3.831 1.00 4.65 H new ATOM 0 HA LEU A 43 2.679 0.515 4.507 1.00 3.51 H new ATOM 0 HB2 LEU A 43 2.020 -1.923 2.763 1.00 3.74 H new ATOM 0 HB3 LEU A 43 0.801 -0.738 3.188 1.00 3.74 H new ATOM 0 HG LEU A 43 3.262 -0.335 1.597 1.00 6.32 H new ATOM 0 HD11 LEU A 43 1.641 0.184 -0.333 1.00 6.41 H new ATOM 0 HD12 LEU A 43 1.480 -1.477 0.285 1.00 6.41 H new ATOM 0 HD13 LEU A 43 0.298 -0.234 0.759 1.00 6.41 H new ATOM 0 HD21 LEU A 43 2.412 1.937 0.918 1.00 9.55 H new ATOM 0 HD22 LEU A 43 1.126 1.768 2.136 1.00 9.55 H new ATOM 0 HD23 LEU A 43 2.831 1.810 2.643 1.00 9.55 H new ATOM 699 N ILE A 44 1.074 -0.438 6.100 1.00 4.58 N ATOM 700 CA ILE A 44 0.527 -0.806 7.369 1.00 5.55 C ATOM 701 C ILE A 44 -0.910 -0.413 7.340 1.00 5.46 C ATOM 702 O ILE A 44 -1.272 0.704 6.974 1.00 6.04 O ATOM 703 CB ILE A 44 1.286 -0.144 8.481 1.00 6.80 C ATOM 704 CG1 ILE A 44 2.820 -0.174 8.369 1.00 10.31 C ATOM 705 CG2 ILE A 44 0.821 -0.732 9.824 1.00 7.39 C ATOM 706 CD1 ILE A 44 3.624 0.678 9.350 1.00 13.90 C ATOM 0 H ILE A 44 0.787 0.488 5.784 1.00 4.58 H new ATOM 0 HA ILE A 44 0.612 -1.877 7.553 1.00 5.55 H new ATOM 0 HB ILE A 44 1.048 0.917 8.407 1.00 6.80 H new ATOM 0 HG12 ILE A 44 3.144 -1.209 8.481 1.00 10.31 H new ATOM 0 HG13 ILE A 44 3.088 0.136 7.359 1.00 10.31 H new ATOM 0 HG21 ILE A 44 1.368 -0.256 10.638 1.00 7.39 H new ATOM 0 HG22 ILE A 44 -0.247 -0.552 9.950 1.00 7.39 H new ATOM 0 HG23 ILE A 44 1.012 -1.805 9.837 1.00 7.39 H new ATOM 0 HD11 ILE A 44 4.689 0.556 9.151 1.00 13.90 H new ATOM 0 HD12 ILE A 44 3.351 1.726 9.230 1.00 13.90 H new ATOM 0 HD13 ILE A 44 3.407 0.361 10.370 1.00 13.90 H new ATOM 718 N PHE A 45 -1.801 -1.306 7.806 1.00 6.75 N ATOM 719 CA PHE A 45 -3.187 -1.012 8.004 1.00 4.70 C ATOM 720 C PHE A 45 -3.360 -1.191 9.473 1.00 6.34 C ATOM 721 O PHE A 45 -3.364 -2.315 9.971 1.00 5.45 O ATOM 722 CB PHE A 45 -4.173 -1.882 7.207 1.00 5.51 C ATOM 723 CG PHE A 45 -5.490 -1.191 7.299 1.00 5.98 C ATOM 724 CD1 PHE A 45 -5.763 0.152 7.414 1.00 5.87 C ATOM 725 CD2 PHE A 45 -6.582 -2.007 7.125 1.00 6.86 C ATOM 726 CE1 PHE A 45 -7.005 0.740 7.376 1.00 6.64 C ATOM 727 CE2 PHE A 45 -7.852 -1.481 7.116 1.00 6.68 C ATOM 728 CZ PHE A 45 -8.064 -0.129 7.257 1.00 6.84 C ATOM 0 H PHE A 45 -1.549 -2.263 8.053 1.00 6.75 H new ATOM 0 HA PHE A 45 -3.424 -0.014 7.635 1.00 4.70 H new ATOM 0 HB2 PHE A 45 -3.856 -1.982 6.169 1.00 5.51 H new ATOM 0 HB3 PHE A 45 -4.230 -2.889 7.621 1.00 5.51 H new ATOM 0 HD1 PHE A 45 -4.917 0.810 7.547 1.00 5.87 H new ATOM 0 HD2 PHE A 45 -6.441 -3.070 6.994 1.00 6.86 H new ATOM 0 HE1 PHE A 45 -7.140 1.810 7.435 1.00 6.64 H new ATOM 0 HE2 PHE A 45 -8.699 -2.141 6.996 1.00 6.68 H new ATOM 0 HZ PHE A 45 -9.074 0.254 7.274 1.00 6.84 H new ATOM 738 N ALA A 46 -3.624 -0.086 10.194 1.00 6.53 N ATOM 739 CA ALA A 46 -3.578 -0.001 11.621 1.00 7.15 C ATOM 740 C ALA A 46 -2.236 -0.304 12.192 1.00 9.00 C ATOM 741 O ALA A 46 -1.276 0.463 12.140 1.00 11.15 O ATOM 742 CB ALA A 46 -4.774 -0.675 12.313 1.00 8.99 C ATOM 0 H ALA A 46 -3.884 0.797 9.756 1.00 6.53 H new ATOM 0 HA ALA A 46 -3.714 1.052 11.868 1.00 7.15 H new ATOM 0 HB1 ALA A 46 -4.674 -0.573 13.394 1.00 8.99 H new ATOM 0 HB2 ALA A 46 -5.699 -0.199 11.987 1.00 8.99 H new ATOM 0 HB3 ALA A 46 -4.798 -1.732 12.050 1.00 8.99 H new ATOM 748 N GLY A 47 -2.189 -1.488 12.829 1.00 9.35 N ATOM 749 CA GLY A 47 -0.985 -2.109 13.288 1.00 11.68 C ATOM 750 C GLY A 47 -0.665 -3.290 12.437 1.00 11.14 C ATOM 751 O GLY A 47 0.455 -3.786 12.550 1.00 13.93 O ATOM 0 H GLY A 47 -3.025 -2.035 13.033 1.00 9.35 H new ATOM 0 HA2 GLY A 47 -0.163 -1.394 13.257 1.00 11.68 H new ATOM 0 HA3 GLY A 47 -1.099 -2.419 14.327 1.00 11.68 H new ATOM 755 N LYS A 48 -1.530 -3.824 11.557 1.00 10.47 N ATOM 756 CA LYS A 48 -1.200 -4.953 10.744 1.00 8.82 C ATOM 757 C LYS A 48 -0.270 -4.612 9.631 1.00 7.68 C ATOM 758 O LYS A 48 -0.562 -3.846 8.714 1.00 6.47 O ATOM 759 CB LYS A 48 -2.371 -5.783 10.191 1.00 9.74 C ATOM 760 CG LYS A 48 -3.238 -6.449 11.262 1.00 14.14 C ATOM 761 CD LYS A 48 -4.233 -7.329 10.503 1.00 16.32 C ATOM 762 CE LYS A 48 -5.350 -7.815 11.429 1.00 20.04 C ATOM 763 NZ LYS A 48 -6.114 -8.815 10.651 1.00 23.92 N ATOM 0 H LYS A 48 -2.474 -3.467 11.407 1.00 10.47 H new ATOM 0 HA LYS A 48 -0.704 -5.598 11.469 1.00 8.82 H new ATOM 0 HB2 LYS A 48 -3.002 -5.137 9.581 1.00 9.74 H new ATOM 0 HB3 LYS A 48 -1.974 -6.555 9.532 1.00 9.74 H new ATOM 0 HG2 LYS A 48 -2.630 -7.044 11.943 1.00 14.14 H new ATOM 0 HG3 LYS A 48 -3.756 -5.704 11.865 1.00 14.14 H new ATOM 0 HD2 LYS A 48 -4.662 -6.767 9.673 1.00 16.32 H new ATOM 0 HD3 LYS A 48 -3.713 -8.185 10.073 1.00 16.32 H new ATOM 0 HE2 LYS A 48 -4.940 -8.257 12.337 1.00 20.04 H new ATOM 0 HE3 LYS A 48 -5.990 -6.988 11.737 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 -6.893 -9.185 11.232 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 -6.502 -8.367 9.796 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 -5.485 -9.597 10.378 1.00 23.92 H new ATOM 777 N GLN A 49 1.014 -5.011 9.658 1.00 8.89 N ATOM 778 CA GLN A 49 2.051 -4.858 8.685 1.00 7.18 C ATOM 779 C GLN A 49 1.839 -5.779 7.533 1.00 8.23 C ATOM 780 O GLN A 49 1.748 -7.004 7.598 1.00 9.70 O ATOM 781 CB GLN A 49 3.424 -5.026 9.357 1.00 11.67 C ATOM 782 CG GLN A 49 3.679 -4.098 10.546 1.00 15.82 C ATOM 783 CD GLN A 49 5.172 -4.010 10.828 1.00 20.21 C ATOM 784 OE1 GLN A 49 5.716 -2.932 11.060 1.00 23.23 O ATOM 785 NE2 GLN A 49 5.841 -5.191 10.746 1.00 20.67 N ATOM 0 H GLN A 49 1.368 -5.508 10.476 1.00 8.89 H new ATOM 0 HA GLN A 49 2.020 -3.851 8.269 1.00 7.18 H new ATOM 0 HB2 GLN A 49 3.524 -6.058 9.693 1.00 11.67 H new ATOM 0 HB3 GLN A 49 4.200 -4.857 8.611 1.00 11.67 H new ATOM 0 HG2 GLN A 49 3.282 -3.105 10.335 1.00 15.82 H new ATOM 0 HG3 GLN A 49 3.156 -4.470 11.427 1.00 15.82 H new ATOM 0 HE21 GLN A 49 5.332 -6.053 10.550 1.00 20.67 H new ATOM 0 HE22 GLN A 49 6.852 -5.215 10.880 1.00 20.67 H new ATOM 794 N LEU A 50 1.743 -5.195 6.326 1.00 6.51 N ATOM 795 CA LEU A 50 1.230 -5.946 5.223 1.00 7.41 C ATOM 796 C LEU A 50 2.181 -6.711 4.370 1.00 8.27 C ATOM 797 O LEU A 50 3.135 -6.161 3.821 1.00 8.34 O ATOM 798 CB LEU A 50 0.294 -5.215 4.245 1.00 7.13 C ATOM 799 CG LEU A 50 -0.627 -4.224 4.976 1.00 7.53 C ATOM 800 CD1 LEU A 50 -1.378 -3.253 4.049 1.00 9.11 C ATOM 801 CD2 LEU A 50 -1.674 -4.858 5.908 1.00 8.14 C ATOM 0 H LEU A 50 2.011 -4.233 6.116 1.00 6.51 H new ATOM 0 HA LEU A 50 0.673 -6.643 5.849 1.00 7.41 H new ATOM 0 HB2 LEU A 50 0.888 -4.681 3.503 1.00 7.13 H new ATOM 0 HB3 LEU A 50 -0.310 -5.944 3.705 1.00 7.13 H new ATOM 0 HG LEU A 50 0.101 -3.681 5.579 1.00 7.53 H new ATOM 0 HD11 LEU A 50 -2.004 -2.590 4.647 1.00 9.11 H new ATOM 0 HD12 LEU A 50 -0.659 -2.661 3.483 1.00 9.11 H new ATOM 0 HD13 LEU A 50 -2.004 -3.819 3.359 1.00 9.11 H new ATOM 0 HD21 LEU A 50 -2.270 -4.073 6.373 1.00 8.14 H new ATOM 0 HD22 LEU A 50 -2.325 -5.514 5.331 1.00 8.14 H new ATOM 0 HD23 LEU A 50 -1.169 -5.437 6.682 1.00 8.14 H new ATOM 813 N GLU A 51 1.956 -8.018 4.147 1.00 9.43 N ATOM 814 CA GLU A 51 2.704 -8.831 3.239 1.00 11.90 C ATOM 815 C GLU A 51 2.264 -8.753 1.818 1.00 11.49 C ATOM 816 O GLU A 51 1.077 -8.795 1.499 1.00 9.88 O ATOM 817 CB GLU A 51 2.514 -10.258 3.779 1.00 16.56 C ATOM 818 CG GLU A 51 3.096 -10.424 5.184 1.00 26.06 C ATOM 819 CD GLU A 51 3.070 -11.845 5.728 1.00 29.86 C ATOM 820 OE1 GLU A 51 2.078 -12.622 5.706 1.00 32.13 O ATOM 821 OE2 GLU A 51 4.180 -12.210 6.199 1.00 33.44 O ATOM 0 H GLU A 51 1.216 -8.533 4.624 1.00 9.43 H new ATOM 0 HA GLU A 51 3.740 -8.493 3.204 1.00 11.90 H new ATOM 0 HB2 GLU A 51 1.451 -10.500 3.796 1.00 16.56 H new ATOM 0 HB3 GLU A 51 2.991 -10.967 3.103 1.00 16.56 H new ATOM 0 HG2 GLU A 51 4.128 -10.073 5.177 1.00 26.06 H new ATOM 0 HG3 GLU A 51 2.544 -9.779 5.868 1.00 26.06 H new ATOM 828 N ASP A 52 3.254 -8.814 0.910 1.00 12.71 N ATOM 829 CA ASP A 52 3.149 -8.445 -0.467 1.00 16.56 C ATOM 830 C ASP A 52 2.231 -9.294 -1.278 1.00 15.83 C ATOM 831 O ASP A 52 1.451 -8.869 -2.128 1.00 17.21 O ATOM 832 CB ASP A 52 4.550 -8.439 -1.101 1.00 21.05 C ATOM 833 CG ASP A 52 5.570 -7.524 -0.438 1.00 25.12 C ATOM 834 OD1 ASP A 52 5.403 -6.280 -0.552 1.00 25.82 O ATOM 835 OD2 ASP A 52 6.543 -8.107 0.110 1.00 28.37 O ATOM 0 H ASP A 52 4.188 -9.143 1.155 1.00 12.71 H new ATOM 0 HA ASP A 52 2.704 -7.450 -0.475 1.00 16.56 H new ATOM 0 HB2 ASP A 52 4.939 -9.457 -1.087 1.00 21.05 H new ATOM 0 HB3 ASP A 52 4.454 -8.148 -2.147 1.00 21.05 H new ATOM 840 N GLY A 53 2.279 -10.619 -1.053 1.00 15.00 N ATOM 841 CA GLY A 53 1.569 -11.613 -1.797 1.00 11.77 C ATOM 842 C GLY A 53 0.244 -11.962 -1.212 1.00 11.10 C ATOM 843 O GLY A 53 -0.227 -13.079 -1.423 1.00 11.25 O ATOM 0 H GLY A 53 2.848 -11.020 -0.307 1.00 15.00 H new ATOM 0 HA2 GLY A 53 1.424 -11.257 -2.817 1.00 11.77 H new ATOM 0 HA3 GLY A 53 2.179 -12.514 -1.858 1.00 11.77 H new ATOM 847 N ARG A 54 -0.306 -11.051 -0.390 1.00 8.53 N ATOM 848 CA ARG A 54 -1.698 -11.100 -0.064 1.00 9.05 C ATOM 849 C ARG A 54 -2.368 -9.995 -0.805 1.00 8.96 C ATOM 850 O ARG A 54 -1.675 -9.149 -1.367 1.00 11.60 O ATOM 851 CB ARG A 54 -2.028 -11.009 1.436 1.00 7.97 C ATOM 852 CG ARG A 54 -1.485 -12.247 2.152 1.00 9.62 C ATOM 853 CD ARG A 54 -1.686 -12.111 3.663 1.00 12.20 C ATOM 854 NE ARG A 54 -0.916 -13.096 4.472 1.00 18.23 N ATOM 855 CZ ARG A 54 -1.425 -13.456 5.687 1.00 22.08 C ATOM 856 NH1 ARG A 54 -2.756 -13.508 5.986 1.00 23.38 N ATOM 857 NH2 ARG A 54 -0.568 -13.721 6.716 1.00 25.50 N ATOM 0 H ARG A 54 0.208 -10.286 0.046 1.00 8.53 H new ATOM 0 HA ARG A 54 -2.062 -12.084 -0.358 1.00 9.05 H new ATOM 0 HB2 ARG A 54 -1.589 -10.107 1.862 1.00 7.97 H new ATOM 0 HB3 ARG A 54 -3.106 -10.937 1.579 1.00 7.97 H new ATOM 0 HG2 ARG A 54 -1.994 -13.140 1.788 1.00 9.62 H new ATOM 0 HG3 ARG A 54 -0.426 -12.371 1.928 1.00 9.62 H new ATOM 0 HD2 ARG A 54 -1.399 -11.104 3.967 1.00 12.20 H new ATOM 0 HD3 ARG A 54 -2.747 -12.222 3.889 1.00 12.20 H new ATOM 0 HE ARG A 54 -0.039 -13.488 4.130 1.00 18.23 H new ATOM 0 HH11 ARG A 54 -3.448 -13.268 5.276 1.00 23.38 H new ATOM 0 HH12 ARG A 54 -3.059 -13.787 6.919 1.00 23.38 H new ATOM 0 HH21 ARG A 54 0.439 -13.649 6.572 1.00 25.50 H new ATOM 0 HH22 ARG A 54 -0.935 -13.991 7.629 1.00 25.50 H new ATOM 871 N THR A 55 -3.710 -10.028 -0.894 1.00 9.05 N ATOM 872 CA THR A 55 -4.545 -9.156 -1.660 1.00 9.03 C ATOM 873 C THR A 55 -5.235 -8.159 -0.794 1.00 8.15 C ATOM 874 O THR A 55 -5.101 -8.269 0.424 1.00 5.91 O ATOM 875 CB THR A 55 -5.520 -9.894 -2.529 1.00 11.15 C ATOM 876 OG1 THR A 55 -6.524 -10.697 -1.927 1.00 11.95 O ATOM 877 CG2 THR A 55 -4.837 -10.827 -3.544 1.00 11.71 C ATOM 0 H THR A 55 -4.255 -10.725 -0.386 1.00 9.05 H new ATOM 0 HA THR A 55 -3.882 -8.614 -2.334 1.00 9.03 H new ATOM 0 HB THR A 55 -6.013 -9.026 -2.967 1.00 11.15 H new ATOM 0 HG1 THR A 55 -6.134 -11.551 -1.645 1.00 11.95 H new ATOM 0 HG21 THR A 55 -5.596 -11.332 -4.142 1.00 11.71 H new ATOM 0 HG22 THR A 55 -4.189 -10.242 -4.197 1.00 11.71 H new ATOM 0 HG23 THR A 55 -4.241 -11.569 -3.013 1.00 11.71 H new ATOM 885 N LEU A 56 -6.050 -7.200 -1.268 1.00 6.91 N ATOM 886 CA LEU A 56 -6.861 -6.261 -0.557 1.00 8.29 C ATOM 887 C LEU A 56 -8.092 -6.993 -0.146 1.00 8.05 C ATOM 888 O LEU A 56 -8.569 -6.760 0.964 1.00 10.17 O ATOM 889 CB LEU A 56 -7.032 -5.002 -1.424 1.00 6.60 C ATOM 890 CG LEU A 56 -5.714 -4.277 -1.744 1.00 7.73 C ATOM 891 CD1 LEU A 56 -6.024 -3.041 -2.604 1.00 8.64 C ATOM 892 CD2 LEU A 56 -5.014 -3.773 -0.471 1.00 9.85 C ATOM 0 H LEU A 56 -6.150 -7.071 -2.275 1.00 6.91 H new ATOM 0 HA LEU A 56 -6.426 -5.874 0.365 1.00 8.29 H new ATOM 0 HB2 LEU A 56 -7.517 -5.281 -2.359 1.00 6.60 H new ATOM 0 HB3 LEU A 56 -7.700 -4.309 -0.912 1.00 6.60 H new ATOM 0 HG LEU A 56 -5.065 -4.987 -2.256 1.00 7.73 H new ATOM 0 HD11 LEU A 56 -5.096 -2.518 -2.837 1.00 8.64 H new ATOM 0 HD12 LEU A 56 -6.507 -3.354 -3.530 1.00 8.64 H new ATOM 0 HD13 LEU A 56 -6.688 -2.373 -2.055 1.00 8.64 H new ATOM 0 HD21 LEU A 56 -4.087 -3.267 -0.741 1.00 9.85 H new ATOM 0 HD22 LEU A 56 -5.669 -3.076 0.053 1.00 9.85 H new ATOM 0 HD23 LEU A 56 -4.789 -4.618 0.180 1.00 9.85 H new ATOM 904 N SER A 57 -8.666 -7.919 -0.935 1.00 8.92 N ATOM 905 CA SER A 57 -9.625 -8.903 -0.540 1.00 9.00 C ATOM 906 C SER A 57 -9.233 -9.724 0.641 1.00 9.44 C ATOM 907 O SER A 57 -10.059 -9.956 1.523 1.00 10.91 O ATOM 908 CB SER A 57 -9.957 -9.780 -1.759 1.00 10.32 C ATOM 909 OG SER A 57 -10.603 -8.978 -2.736 1.00 13.59 O ATOM 0 H SER A 57 -8.440 -7.983 -1.928 1.00 8.92 H new ATOM 0 HA SER A 57 -10.511 -8.369 -0.198 1.00 9.00 H new ATOM 0 HB2 SER A 57 -9.046 -10.216 -2.170 1.00 10.32 H new ATOM 0 HB3 SER A 57 -10.601 -10.608 -1.464 1.00 10.32 H new ATOM 0 HG SER A 57 -9.949 -8.377 -3.151 1.00 13.59 H new ATOM 915 N ASP A 58 -7.974 -10.153 0.838 1.00 9.11 N ATOM 916 CA ASP A 58 -7.416 -10.951 1.885 1.00 7.91 C ATOM 917 C ASP A 58 -7.371 -10.151 3.141 1.00 9.12 C ATOM 918 O ASP A 58 -7.789 -10.665 4.178 1.00 8.61 O ATOM 919 CB ASP A 58 -5.980 -11.457 1.662 1.00 8.41 C ATOM 920 CG ASP A 58 -5.915 -12.569 0.626 1.00 11.50 C ATOM 921 OD1 ASP A 58 -6.350 -13.721 0.898 1.00 11.70 O ATOM 922 OD2 ASP A 58 -5.286 -12.326 -0.438 1.00 10.05 O ATOM 0 H ASP A 58 -7.250 -9.902 0.165 1.00 9.11 H new ATOM 0 HA ASP A 58 -8.068 -11.823 1.924 1.00 7.91 H new ATOM 0 HB2 ASP A 58 -5.350 -10.627 1.341 1.00 8.41 H new ATOM 0 HB3 ASP A 58 -5.574 -11.819 2.606 1.00 8.41 H new ATOM 927 N TYR A 59 -6.734 -8.968 3.078 1.00 7.97 N ATOM 928 CA TYR A 59 -6.595 -8.106 4.211 1.00 8.45 C ATOM 929 C TYR A 59 -7.839 -7.350 4.530 1.00 10.98 C ATOM 930 O TYR A 59 -7.871 -6.571 5.482 1.00 12.95 O ATOM 931 CB TYR A 59 -5.417 -7.138 4.007 1.00 7.94 C ATOM 932 CG TYR A 59 -4.166 -7.741 4.545 1.00 6.91 C ATOM 933 CD1 TYR A 59 -3.892 -7.908 5.882 1.00 6.98 C ATOM 934 CD2 TYR A 59 -3.172 -8.116 3.671 1.00 4.59 C ATOM 935 CE1 TYR A 59 -2.671 -8.342 6.341 1.00 6.52 C ATOM 936 CE2 TYR A 59 -1.916 -8.513 4.064 1.00 5.39 C ATOM 937 CZ TYR A 59 -1.698 -8.636 5.416 1.00 6.76 C ATOM 938 OH TYR A 59 -0.398 -8.939 5.875 1.00 7.63 O ATOM 0 H TYR A 59 -6.308 -8.604 2.226 1.00 7.97 H new ATOM 0 HA TYR A 59 -6.395 -8.750 5.068 1.00 8.45 H new ATOM 0 HB2 TYR A 59 -5.297 -6.916 2.947 1.00 7.94 H new ATOM 0 HB3 TYR A 59 -5.621 -6.193 4.510 1.00 7.94 H new ATOM 0 HD1 TYR A 59 -4.668 -7.689 6.601 1.00 6.98 H new ATOM 0 HD2 TYR A 59 -3.391 -8.097 2.614 1.00 4.59 H new ATOM 0 HE1 TYR A 59 -2.482 -8.449 7.399 1.00 6.52 H new ATOM 0 HE2 TYR A 59 -1.137 -8.719 3.345 1.00 5.39 H new ATOM 0 HH TYR A 59 -0.089 -9.770 5.458 1.00 7.63 H new ATOM 948 N ASN A 60 -8.925 -7.540 3.760 1.00 12.38 N ATOM 949 CA ASN A 60 -10.171 -6.851 3.891 1.00 13.94 C ATOM 950 C ASN A 60 -10.116 -5.366 3.993 1.00 14.16 C ATOM 951 O ASN A 60 -10.678 -4.687 4.851 1.00 14.26 O ATOM 952 CB ASN A 60 -10.956 -7.481 5.053 1.00 19.23 C ATOM 953 CG ASN A 60 -11.567 -8.857 4.831 1.00 22.65 C ATOM 954 OD1 ASN A 60 -12.779 -9.068 4.851 1.00 25.45 O ATOM 955 ND2 ASN A 60 -10.742 -9.928 4.685 1.00 24.09 N ATOM 0 H ASN A 60 -8.933 -8.218 2.998 1.00 12.38 H new ATOM 0 HA ASN A 60 -10.687 -6.988 2.941 1.00 13.94 H new ATOM 0 HB2 ASN A 60 -10.289 -7.545 5.912 1.00 19.23 H new ATOM 0 HB3 ASN A 60 -11.760 -6.797 5.324 1.00 19.23 H new ATOM 0 HD21 ASN A 60 -11.134 -10.865 4.597 1.00 24.09 H new ATOM 0 HD22 ASN A 60 -9.731 -9.794 4.664 1.00 24.09 H new ATOM 962 N ILE A 61 -9.299 -4.828 3.069 1.00 11.08 N ATOM 963 CA ILE A 61 -9.056 -3.438 2.837 1.00 11.78 C ATOM 964 C ILE A 61 -10.118 -2.915 1.932 1.00 13.74 C ATOM 965 O ILE A 61 -10.303 -3.429 0.830 1.00 14.60 O ATOM 966 CB ILE A 61 -7.687 -3.118 2.313 1.00 11.80 C ATOM 967 CG1 ILE A 61 -6.698 -3.239 3.484 1.00 11.56 C ATOM 968 CG2 ILE A 61 -7.535 -1.688 1.767 1.00 13.29 C ATOM 969 CD1 ILE A 61 -5.230 -3.364 3.080 1.00 11.42 C ATOM 0 H ILE A 61 -8.764 -5.418 2.431 1.00 11.08 H new ATOM 0 HA ILE A 61 -9.092 -2.941 3.806 1.00 11.78 H new ATOM 0 HB ILE A 61 -7.502 -3.811 1.492 1.00 11.80 H new ATOM 0 HG12 ILE A 61 -6.809 -2.365 4.126 1.00 11.56 H new ATOM 0 HG13 ILE A 61 -6.970 -4.109 4.081 1.00 11.56 H new ATOM 0 HG21 ILE A 61 -6.516 -1.542 1.409 1.00 13.29 H new ATOM 0 HG22 ILE A 61 -8.234 -1.536 0.944 1.00 13.29 H new ATOM 0 HG23 ILE A 61 -7.747 -0.971 2.560 1.00 13.29 H new ATOM 0 HD11 ILE A 61 -4.612 -3.444 3.974 1.00 11.42 H new ATOM 0 HD12 ILE A 61 -5.096 -4.255 2.466 1.00 11.42 H new ATOM 0 HD13 ILE A 61 -4.933 -2.483 2.511 1.00 11.42 H new ATOM 981 N GLN A 62 -10.859 -1.918 2.448 1.00 13.97 N ATOM 982 CA GLN A 62 -11.868 -1.338 1.617 1.00 15.52 C ATOM 983 C GLN A 62 -11.536 0.032 1.134 1.00 13.94 C ATOM 984 O GLN A 62 -10.511 0.639 1.440 1.00 12.15 O ATOM 985 CB GLN A 62 -13.228 -1.458 2.325 1.00 19.53 C ATOM 986 CG GLN A 62 -13.102 -0.810 3.705 1.00 26.38 C ATOM 987 CD GLN A 62 -14.500 -0.505 4.225 1.00 30.61 C ATOM 988 OE1 GLN A 62 -14.998 0.620 4.206 1.00 33.23 O ATOM 989 NE2 GLN A 62 -15.150 -1.554 4.795 1.00 32.71 N ATOM 0 H GLN A 62 -10.770 -1.530 3.387 1.00 13.97 H new ATOM 0 HA GLN A 62 -11.925 -1.903 0.687 1.00 15.52 H new ATOM 0 HB2 GLN A 62 -14.006 -0.965 1.742 1.00 19.53 H new ATOM 0 HB3 GLN A 62 -13.517 -2.505 2.421 1.00 19.53 H new ATOM 0 HG2 GLN A 62 -12.580 -1.478 4.391 1.00 26.38 H new ATOM 0 HG3 GLN A 62 -12.513 0.105 3.641 1.00 26.38 H new ATOM 0 HE21 GLN A 62 -14.720 -2.479 4.800 1.00 32.71 H new ATOM 0 HE22 GLN A 62 -16.068 -1.416 5.217 1.00 32.71 H new ATOM 998 N LYS A 63 -12.363 0.587 0.230 1.00 11.73 N ATOM 999 CA LYS A 63 -12.127 1.902 -0.279 1.00 11.97 C ATOM 1000 C LYS A 63 -12.127 2.947 0.783 1.00 10.41 C ATOM 1001 O LYS A 63 -12.826 2.870 1.792 1.00 9.59 O ATOM 1002 CB LYS A 63 -13.141 2.312 -1.360 1.00 13.73 C ATOM 1003 CG LYS A 63 -14.614 2.366 -0.949 1.00 16.98 C ATOM 1004 CD LYS A 63 -15.618 2.837 -2.003 1.00 20.19 C ATOM 1005 CE LYS A 63 -17.027 2.586 -1.460 1.00 23.42 C ATOM 1006 NZ LYS A 63 -18.083 2.761 -2.482 1.00 25.97 N ATOM 0 H LYS A 63 -13.192 0.127 -0.147 1.00 11.73 H new ATOM 0 HA LYS A 63 -11.132 1.844 -0.720 1.00 11.97 H new ATOM 0 HB2 LYS A 63 -12.858 3.296 -1.734 1.00 13.73 H new ATOM 0 HB3 LYS A 63 -13.048 1.615 -2.193 1.00 13.73 H new ATOM 0 HG2 LYS A 63 -14.910 1.369 -0.622 1.00 16.98 H new ATOM 0 HG3 LYS A 63 -14.699 3.023 -0.084 1.00 16.98 H new ATOM 0 HD2 LYS A 63 -15.476 3.896 -2.218 1.00 20.19 H new ATOM 0 HD3 LYS A 63 -15.469 2.299 -2.939 1.00 20.19 H new ATOM 0 HE2 LYS A 63 -17.081 1.573 -1.060 1.00 23.42 H new ATOM 0 HE3 LYS A 63 -17.217 3.267 -0.630 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 -19.013 2.578 -2.055 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 -18.055 3.735 -2.847 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 -17.924 2.094 -3.264 1.00 25.97 H new ATOM 1020 N GLU A 64 -11.224 3.936 0.653 1.00 10.04 N ATOM 1021 CA GLU A 64 -11.176 5.009 1.596 1.00 10.94 C ATOM 1022 C GLU A 64 -10.665 4.712 2.964 1.00 9.74 C ATOM 1023 O GLU A 64 -10.762 5.440 3.950 1.00 9.42 O ATOM 1024 CB GLU A 64 -12.453 5.866 1.601 1.00 18.31 C ATOM 1025 CG GLU A 64 -13.092 6.082 0.227 1.00 24.16 C ATOM 1026 CD GLU A 64 -14.175 7.151 0.260 1.00 29.00 C ATOM 1027 OE1 GLU A 64 -14.970 7.129 1.237 1.00 31.72 O ATOM 1028 OE2 GLU A 64 -14.308 8.018 -0.645 1.00 32.61 O ATOM 0 H GLU A 64 -10.534 3.993 -0.097 1.00 10.04 H new ATOM 0 HA GLU A 64 -10.368 5.618 1.191 1.00 10.94 H new ATOM 0 HB2 GLU A 64 -13.186 5.395 2.256 1.00 18.31 H new ATOM 0 HB3 GLU A 64 -12.218 6.839 2.033 1.00 18.31 H new ATOM 0 HG2 GLU A 64 -12.322 6.369 -0.489 1.00 24.16 H new ATOM 0 HG3 GLU A 64 -13.520 5.143 -0.124 1.00 24.16 H new ATOM 1035 N SER A 65 -9.910 3.601 3.034 1.00 6.85 N ATOM 1036 CA SER A 65 -9.192 3.147 4.185 1.00 6.90 C ATOM 1037 C SER A 65 -7.837 3.766 4.216 1.00 4.72 C ATOM 1038 O SER A 65 -7.060 3.644 3.270 1.00 3.91 O ATOM 1039 CB SER A 65 -9.014 1.619 4.200 1.00 7.28 C ATOM 1040 OG SER A 65 -10.265 0.953 4.292 1.00 10.56 O ATOM 0 H SER A 65 -9.794 2.979 2.234 1.00 6.85 H new ATOM 0 HA SER A 65 -9.780 3.440 5.055 1.00 6.90 H new ATOM 0 HB2 SER A 65 -8.497 1.302 3.294 1.00 7.28 H new ATOM 0 HB3 SER A 65 -8.385 1.333 5.043 1.00 7.28 H new ATOM 0 HG SER A 65 -10.506 0.587 3.415 1.00 10.56 H new ATOM 1046 N THR A 66 -7.482 4.446 5.320 1.00 4.48 N ATOM 1047 CA THR A 66 -6.211 5.062 5.542 1.00 3.80 C ATOM 1048 C THR A 66 -5.147 4.063 5.841 1.00 4.60 C ATOM 1049 O THR A 66 -4.929 3.593 6.957 1.00 5.33 O ATOM 1050 CB THR A 66 -6.214 6.153 6.571 1.00 2.85 C ATOM 1051 OG1 THR A 66 -7.297 7.067 6.483 1.00 2.15 O ATOM 1052 CG2 THR A 66 -4.955 7.028 6.449 1.00 3.40 C ATOM 0 H THR A 66 -8.121 4.573 6.105 1.00 4.48 H new ATOM 0 HA THR A 66 -5.982 5.547 4.593 1.00 3.80 H new ATOM 0 HB THR A 66 -6.280 5.603 7.510 1.00 2.85 H new ATOM 0 HG1 THR A 66 -7.216 7.739 7.192 1.00 2.15 H new ATOM 0 HG21 THR A 66 -4.982 7.811 7.206 1.00 3.40 H new ATOM 0 HG22 THR A 66 -4.068 6.412 6.596 1.00 3.40 H new ATOM 0 HG23 THR A 66 -4.922 7.482 5.459 1.00 3.40 H new ATOM 1060 N LEU A 67 -4.308 3.724 4.846 1.00 4.17 N ATOM 1061 CA LEU A 67 -3.077 3.000 4.939 1.00 3.85 C ATOM 1062 C LEU A 67 -1.906 3.859 5.272 1.00 3.80 C ATOM 1063 O LEU A 67 -1.886 4.989 4.787 1.00 5.54 O ATOM 1064 CB LEU A 67 -2.661 2.158 3.722 1.00 7.18 C ATOM 1065 CG LEU A 67 -3.822 1.384 3.075 1.00 9.67 C ATOM 1066 CD1 LEU A 67 -3.401 0.590 1.827 1.00 11.66 C ATOM 1067 CD2 LEU A 67 -4.378 0.288 4.000 1.00 8.12 C ATOM 0 H LEU A 67 -4.514 3.984 3.881 1.00 4.17 H new ATOM 0 HA LEU A 67 -3.328 2.316 5.749 1.00 3.85 H new ATOM 0 HB2 LEU A 67 -2.213 2.813 2.975 1.00 7.18 H new ATOM 0 HB3 LEU A 67 -1.891 1.450 4.028 1.00 7.18 H new ATOM 0 HG LEU A 67 -4.543 2.169 2.847 1.00 9.67 H new ATOM 0 HD11 LEU A 67 -4.266 0.067 1.419 1.00 11.66 H new ATOM 0 HD12 LEU A 67 -3.004 1.274 1.077 1.00 11.66 H new ATOM 0 HD13 LEU A 67 -2.634 -0.135 2.099 1.00 11.66 H new ATOM 0 HD21 LEU A 67 -5.196 -0.231 3.499 1.00 8.12 H new ATOM 0 HD22 LEU A 67 -3.587 -0.424 4.236 1.00 8.12 H new ATOM 0 HD23 LEU A 67 -4.746 0.741 4.921 1.00 8.12 H new ATOM 1079 N HIS A 68 -0.949 3.399 6.098 1.00 2.94 N ATOM 1080 CA HIS A 68 0.209 4.125 6.517 1.00 4.17 C ATOM 1081 C HIS A 68 1.418 3.580 5.838 1.00 5.32 C ATOM 1082 O HIS A 68 1.687 2.383 5.759 1.00 7.70 O ATOM 1083 CB HIS A 68 0.398 4.076 8.042 1.00 5.57 C ATOM 1084 CG HIS A 68 1.536 4.886 8.589 1.00 9.95 C ATOM 1085 ND1 HIS A 68 1.998 6.047 8.003 1.00 13.74 N ATOM 1086 CD2 HIS A 68 2.296 4.704 9.702 1.00 12.79 C ATOM 1087 CE1 HIS A 68 2.999 6.542 8.781 1.00 14.75 C ATOM 1088 NE2 HIS A 68 3.187 5.751 9.821 1.00 16.30 N ATOM 0 H HIS A 68 -0.987 2.461 6.498 1.00 2.94 H new ATOM 0 HA HIS A 68 0.066 5.169 6.237 1.00 4.17 H new ATOM 0 HB2 HIS A 68 -0.524 4.416 8.514 1.00 5.57 H new ATOM 0 HB3 HIS A 68 0.543 3.037 8.337 1.00 5.57 H new ATOM 0 HD1 HIS A 68 1.650 6.461 7.138 1.00 13.74 H new ATOM 0 HD2 HIS A 68 2.215 3.871 10.385 1.00 12.79 H new ATOM 0 HE1 HIS A 68 3.555 7.445 8.578 1.00 14.75 H new ATOM 1096 N LEU A 69 2.231 4.437 5.194 1.00 5.29 N ATOM 1097 CA LEU A 69 3.491 4.090 4.614 1.00 3.97 C ATOM 1098 C LEU A 69 4.582 4.447 5.563 1.00 5.07 C ATOM 1099 O LEU A 69 4.733 5.590 5.991 1.00 4.34 O ATOM 1100 CB LEU A 69 3.639 4.746 3.231 1.00 6.08 C ATOM 1101 CG LEU A 69 4.938 4.449 2.463 1.00 7.37 C ATOM 1102 CD1 LEU A 69 5.283 2.986 2.138 1.00 9.96 C ATOM 1103 CD2 LEU A 69 4.926 5.168 1.103 1.00 6.87 C ATOM 0 H LEU A 69 1.997 5.422 5.072 1.00 5.29 H new ATOM 0 HA LEU A 69 3.553 3.015 4.444 1.00 3.97 H new ATOM 0 HB2 LEU A 69 2.798 4.431 2.613 1.00 6.08 H new ATOM 0 HB3 LEU A 69 3.556 5.826 3.356 1.00 6.08 H new ATOM 0 HG LEU A 69 5.688 4.796 3.174 1.00 7.37 H new ATOM 0 HD11 LEU A 69 6.227 2.947 1.595 1.00 9.96 H new ATOM 0 HD12 LEU A 69 5.373 2.419 3.065 1.00 9.96 H new ATOM 0 HD13 LEU A 69 4.493 2.554 1.524 1.00 9.96 H new ATOM 0 HD21 LEU A 69 5.851 4.950 0.568 1.00 6.87 H new ATOM 0 HD22 LEU A 69 4.076 4.820 0.515 1.00 6.87 H new ATOM 0 HD23 LEU A 69 4.843 6.243 1.261 1.00 6.87 H new ATOM 1115 N VAL A 70 5.476 3.483 5.851 1.00 4.29 N ATOM 1116 CA VAL A 70 6.702 3.596 6.577 1.00 6.26 C ATOM 1117 C VAL A 70 7.749 3.073 5.654 1.00 9.22 C ATOM 1118 O VAL A 70 7.662 2.070 4.948 1.00 9.36 O ATOM 1119 CB VAL A 70 6.684 2.868 7.889 1.00 8.69 C ATOM 1120 CG1 VAL A 70 8.130 2.814 8.410 1.00 9.76 C ATOM 1121 CG2 VAL A 70 5.780 3.544 8.933 1.00 8.54 C ATOM 0 H VAL A 70 5.319 2.524 5.540 1.00 4.29 H new ATOM 0 HA VAL A 70 6.891 4.631 6.863 1.00 6.26 H new ATOM 0 HB VAL A 70 6.276 1.870 7.728 1.00 8.69 H new ATOM 0 HG11 VAL A 70 8.153 2.290 9.365 1.00 9.76 H new ATOM 0 HG12 VAL A 70 8.756 2.286 7.691 1.00 9.76 H new ATOM 0 HG13 VAL A 70 8.507 3.828 8.543 1.00 9.76 H new ATOM 0 HG21 VAL A 70 5.807 2.973 9.861 1.00 8.54 H new ATOM 0 HG22 VAL A 70 6.135 4.558 9.120 1.00 8.54 H new ATOM 0 HG23 VAL A 70 4.757 3.581 8.559 1.00 8.54 H new ATOM 1131 N LEU A 71 8.885 3.790 5.594 1.00 12.71 N ATOM 1132 CA LEU A 71 9.982 3.395 4.766 1.00 16.06 C ATOM 1133 C LEU A 71 11.035 2.756 5.604 1.00 18.09 C ATOM 1134 O LEU A 71 11.716 3.343 6.443 1.00 19.26 O ATOM 1135 CB LEU A 71 10.586 4.577 3.989 1.00 17.10 C ATOM 1136 CG LEU A 71 9.708 5.337 2.980 1.00 19.37 C ATOM 1137 CD1 LEU A 71 10.561 6.444 2.339 1.00 19.57 C ATOM 1138 CD2 LEU A 71 9.175 4.344 1.933 1.00 17.51 C ATOM 0 H LEU A 71 9.044 4.648 6.122 1.00 12.71 H new ATOM 0 HA LEU A 71 9.599 2.685 4.033 1.00 16.06 H new ATOM 0 HB2 LEU A 71 10.947 5.300 4.720 1.00 17.10 H new ATOM 0 HB3 LEU A 71 11.458 4.205 3.451 1.00 17.10 H new ATOM 0 HG LEU A 71 8.849 5.799 3.467 1.00 19.37 H new ATOM 0 HD11 LEU A 71 9.958 6.997 1.619 1.00 19.57 H new ATOM 0 HD12 LEU A 71 10.916 7.124 3.113 1.00 19.57 H new ATOM 0 HD13 LEU A 71 11.415 5.997 1.830 1.00 19.57 H new ATOM 0 HD21 LEU A 71 8.551 4.874 1.213 1.00 17.51 H new ATOM 0 HD22 LEU A 71 10.013 3.878 1.414 1.00 17.51 H new ATOM 0 HD23 LEU A 71 8.583 3.575 2.429 1.00 17.51 H new