USER MOD reduce.3.24.130724 H: found=0, std=0, add=630, rem=0, adj=18 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 55 THR OG1 : rot 134:sc= 0.877 USER MOD Set 1.2: A 57 SER OG : rot -80:sc= 1.11 USER MOD Set 2.1: A 22 THR OG1 : rot -109:sc= 0.283 USER MOD Set 2.2: A 25 ASN : amide:sc= 0.296 K(o=0.58,f=-0.042) USER MOD Set 3.1: A 6 LYS NZ :NH3+ -153:sc= 0.0136 (180deg=0) USER MOD Set 3.2: A 66 THR OG1 : rot 164:sc= -0.189 USER MOD Single : A 1 MET CE :methyl -172:sc= 0 (180deg=-0.0731) USER MOD Single : A 1 MET N :NH3+ 177:sc= 1.15 (180deg=1.14) USER MOD Single : A 2 GLN : amide:sc= -0.0514 K(o=-0.051,f=0.49) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.14 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -165:sc= 1.08 (180deg=0.91) USER MOD Single : A 12 THR OG1 : rot 180:sc=-0.00246 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+ 176:sc= 0.537 (180deg=0.311) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= -0.297 X(o=-0.3,f=-0.79) USER MOD Single : A 33 LYS NZ :NH3+ -149:sc= 1.2 (180deg=0.986) USER MOD Single : A 40 GLN : amide:sc= 0 X(o=0,f=-0.36) USER MOD Single : A 41 GLN : amide:sc= 0.743 K(o=0.74,f=-4.6!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= 0.786 K(o=0.79,f=-3.2!) USER MOD Single : A 59 TYR OH : rot 165:sc= 0.0157 USER MOD Single : A 60 ASN : amide:sc= -0.253 K(o=-0.25,f=-0.9) USER MOD Single : A 62 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 63 LYS NZ :NH3+ -178:sc= 0.964 (180deg=0.952) USER MOD Single : A 65 SER OG : rot -170:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc= -0.0354 X(o=-0.035,f=-0.13) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -12.016 6.003 -3.904 1.00 9.67 N ATOM 2 CA MET A 1 -11.872 6.224 -2.448 1.00 10.38 C ATOM 3 C MET A 1 -10.455 6.498 -2.077 1.00 9.62 C ATOM 4 O MET A 1 -9.524 5.946 -2.661 1.00 9.62 O ATOM 5 CB MET A 1 -12.510 5.086 -1.632 1.00 13.77 C ATOM 6 CG MET A 1 -11.623 3.877 -1.331 1.00 16.29 C ATOM 7 SD MET A 1 -12.499 2.546 -0.456 1.00 17.17 S ATOM 8 CE MET A 1 -10.981 1.556 -0.339 1.00 16.11 C ATOM 0 H1 MET A 1 -13.004 5.765 -4.123 1.00 9.67 H new ATOM 0 H2 MET A 1 -11.747 6.868 -4.415 1.00 9.67 H new ATOM 0 H3 MET A 1 -11.398 5.220 -4.199 1.00 9.67 H new ATOM 0 HA MET A 1 -12.431 7.122 -2.187 1.00 10.38 H new ATOM 0 HB2 MET A 1 -12.856 5.499 -0.684 1.00 13.77 H new ATOM 0 HB3 MET A 1 -13.392 4.736 -2.168 1.00 13.77 H new ATOM 0 HG2 MET A 1 -11.223 3.486 -2.267 1.00 16.29 H new ATOM 0 HG3 MET A 1 -10.772 4.199 -0.731 1.00 16.29 H new ATOM 0 HE1 MET A 1 -11.221 0.566 0.047 1.00 16.11 H new ATOM 0 HE2 MET A 1 -10.532 1.461 -1.328 1.00 16.11 H new ATOM 0 HE3 MET A 1 -10.277 2.047 0.334 1.00 16.11 H new ATOM 20 N GLN A 2 -10.152 7.599 -1.367 1.00 9.27 N ATOM 21 CA GLN A 2 -8.832 8.052 -1.054 1.00 9.07 C ATOM 22 C GLN A 2 -8.215 7.277 0.059 1.00 8.72 C ATOM 23 O GLN A 2 -8.872 7.085 1.081 1.00 8.22 O ATOM 24 CB GLN A 2 -8.799 9.567 -0.796 1.00 14.46 C ATOM 25 CG GLN A 2 -9.484 10.093 0.467 1.00 17.01 C ATOM 26 CD GLN A 2 -9.650 11.605 0.518 1.00 20.10 C ATOM 27 OE1 GLN A 2 -9.201 12.175 1.512 1.00 21.89 O ATOM 28 NE2 GLN A 2 -10.367 12.281 -0.419 1.00 19.49 N ATOM 0 H GLN A 2 -10.875 8.211 -0.988 1.00 9.27 H new ATOM 0 HA GLN A 2 -8.216 7.864 -1.933 1.00 9.07 H new ATOM 0 HB2 GLN A 2 -7.755 9.878 -0.764 1.00 14.46 H new ATOM 0 HB3 GLN A 2 -9.253 10.062 -1.654 1.00 14.46 H new ATOM 0 HG2 GLN A 2 -10.467 9.630 0.550 1.00 17.01 H new ATOM 0 HG3 GLN A 2 -8.908 9.775 1.336 1.00 17.01 H new ATOM 0 HE21 GLN A 2 -10.730 11.790 -1.236 1.00 19.49 H new ATOM 0 HE22 GLN A 2 -10.542 13.279 -0.305 1.00 19.49 H new ATOM 37 N ILE A 3 -7.007 6.711 -0.121 1.00 5.87 N ATOM 38 CA ILE A 3 -6.266 6.167 0.974 1.00 5.07 C ATOM 39 C ILE A 3 -5.006 6.934 1.186 1.00 4.01 C ATOM 40 O ILE A 3 -4.296 7.288 0.245 1.00 4.61 O ATOM 41 CB ILE A 3 -5.964 4.703 0.843 1.00 6.55 C ATOM 42 CG1 ILE A 3 -5.093 4.353 -0.375 1.00 4.72 C ATOM 43 CG2 ILE A 3 -7.337 4.011 0.825 1.00 5.58 C ATOM 44 CD1 ILE A 3 -4.724 2.878 -0.527 1.00 10.83 C ATOM 0 H ILE A 3 -6.544 6.630 -1.026 1.00 5.87 H new ATOM 0 HA ILE A 3 -6.914 6.266 1.845 1.00 5.07 H new ATOM 0 HB ILE A 3 -5.351 4.357 1.675 1.00 6.55 H new ATOM 0 HG12 ILE A 3 -5.617 4.672 -1.276 1.00 4.72 H new ATOM 0 HG13 ILE A 3 -4.173 4.934 -0.319 1.00 4.72 H new ATOM 0 HG21 ILE A 3 -7.200 2.934 0.731 1.00 5.58 H new ATOM 0 HG22 ILE A 3 -7.867 4.230 1.752 1.00 5.58 H new ATOM 0 HG23 ILE A 3 -7.918 4.378 -0.021 1.00 5.58 H new ATOM 0 HD11 ILE A 3 -4.110 2.747 -1.418 1.00 10.83 H new ATOM 0 HD12 ILE A 3 -4.166 2.550 0.350 1.00 10.83 H new ATOM 0 HD13 ILE A 3 -5.633 2.284 -0.622 1.00 10.83 H new ATOM 56 N PHE A 4 -4.691 7.154 2.475 1.00 4.55 N ATOM 57 CA PHE A 4 -3.507 7.861 2.852 1.00 4.68 C ATOM 58 C PHE A 4 -2.418 6.928 3.258 1.00 5.30 C ATOM 59 O PHE A 4 -2.387 6.275 4.299 1.00 5.58 O ATOM 60 CB PHE A 4 -3.753 8.733 4.095 1.00 4.83 C ATOM 61 CG PHE A 4 -4.884 9.672 3.850 1.00 7.97 C ATOM 62 CD1 PHE A 4 -4.702 10.664 2.916 1.00 8.34 C ATOM 63 CD2 PHE A 4 -6.011 9.687 4.637 1.00 6.69 C ATOM 64 CE1 PHE A 4 -5.702 11.576 2.673 1.00 10.61 C ATOM 65 CE2 PHE A 4 -7.040 10.556 4.359 1.00 9.10 C ATOM 66 CZ PHE A 4 -6.856 11.543 3.420 1.00 8.90 C ATOM 0 H PHE A 4 -5.261 6.840 3.261 1.00 4.55 H new ATOM 0 HA PHE A 4 -3.232 8.453 1.979 1.00 4.68 H new ATOM 0 HB2 PHE A 4 -3.976 8.100 4.954 1.00 4.83 H new ATOM 0 HB3 PHE A 4 -2.851 9.294 4.339 1.00 4.83 H new ATOM 0 HD1 PHE A 4 -3.771 10.727 2.372 1.00 8.34 H new ATOM 0 HD2 PHE A 4 -6.089 9.013 5.477 1.00 6.69 H new ATOM 0 HE1 PHE A 4 -5.581 12.317 1.897 1.00 10.61 H new ATOM 0 HE2 PHE A 4 -7.985 10.464 4.874 1.00 9.10 H new ATOM 0 HZ PHE A 4 -7.618 12.293 3.269 1.00 8.90 H new ATOM 76 N VAL A 5 -1.392 6.845 2.391 1.00 4.44 N ATOM 77 CA VAL A 5 -0.240 6.060 2.711 1.00 3.87 C ATOM 78 C VAL A 5 0.724 6.986 3.370 1.00 4.93 C ATOM 79 O VAL A 5 1.306 7.825 2.685 1.00 6.84 O ATOM 80 CB VAL A 5 0.386 5.363 1.540 1.00 2.99 C ATOM 81 CG1 VAL A 5 1.634 4.595 2.008 1.00 5.28 C ATOM 82 CG2 VAL A 5 -0.636 4.494 0.788 1.00 9.13 C ATOM 0 H VAL A 5 -1.359 7.312 1.485 1.00 4.44 H new ATOM 0 HA VAL A 5 -0.541 5.241 3.364 1.00 3.87 H new ATOM 0 HB VAL A 5 0.718 6.099 0.808 1.00 2.99 H new ATOM 0 HG11 VAL A 5 2.090 4.088 1.157 1.00 5.28 H new ATOM 0 HG12 VAL A 5 2.350 5.294 2.440 1.00 5.28 H new ATOM 0 HG13 VAL A 5 1.348 3.858 2.759 1.00 5.28 H new ATOM 0 HG21 VAL A 5 -0.147 4.004 -0.054 1.00 9.13 H new ATOM 0 HG22 VAL A 5 -1.038 3.739 1.463 1.00 9.13 H new ATOM 0 HG23 VAL A 5 -1.448 5.122 0.421 1.00 9.13 H new ATOM 92 N LYS A 6 0.868 6.860 4.701 1.00 6.04 N ATOM 93 CA LYS A 6 1.773 7.716 5.402 1.00 6.12 C ATOM 94 C LYS A 6 3.178 7.219 5.430 1.00 6.57 C ATOM 95 O LYS A 6 3.367 6.029 5.678 1.00 5.76 O ATOM 96 CB LYS A 6 1.187 8.175 6.748 1.00 7.45 C ATOM 97 CG LYS A 6 -0.032 9.061 6.485 1.00 11.12 C ATOM 98 CD LYS A 6 -0.660 9.528 7.800 1.00 14.54 C ATOM 99 CE LYS A 6 -2.152 9.839 7.666 1.00 18.84 C ATOM 100 NZ LYS A 6 -2.773 10.179 8.966 1.00 20.55 N ATOM 0 H LYS A 6 0.371 6.183 5.280 1.00 6.04 H new ATOM 0 HA LYS A 6 1.876 8.631 4.819 1.00 6.12 H new ATOM 0 HB2 LYS A 6 0.902 7.311 7.349 1.00 7.45 H new ATOM 0 HB3 LYS A 6 1.937 8.725 7.317 1.00 7.45 H new ATOM 0 HG2 LYS A 6 0.263 9.926 5.891 1.00 11.12 H new ATOM 0 HG3 LYS A 6 -0.769 8.509 5.901 1.00 11.12 H new ATOM 0 HD2 LYS A 6 -0.521 8.757 8.558 1.00 14.54 H new ATOM 0 HD3 LYS A 6 -0.138 10.418 8.151 1.00 14.54 H new ATOM 0 HE2 LYS A 6 -2.287 10.669 6.973 1.00 18.84 H new ATOM 0 HE3 LYS A 6 -2.663 8.978 7.236 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 -3.785 9.939 8.941 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 -2.308 9.640 9.724 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 -2.663 11.197 9.147 1.00 20.55 H new ATOM 114 N THR A 7 4.261 7.996 5.251 1.00 7.41 N ATOM 115 CA THR A 7 5.583 7.497 5.031 1.00 7.48 C ATOM 116 C THR A 7 6.418 7.517 6.265 1.00 8.75 C ATOM 117 O THR A 7 5.988 8.014 7.305 1.00 8.58 O ATOM 118 CB THR A 7 6.347 8.042 3.862 1.00 9.61 C ATOM 119 OG1 THR A 7 6.901 9.329 4.094 1.00 11.78 O ATOM 120 CG2 THR A 7 5.435 8.132 2.627 1.00 9.17 C ATOM 0 H THR A 7 4.213 9.015 5.260 1.00 7.41 H new ATOM 0 HA THR A 7 5.376 6.466 4.744 1.00 7.48 H new ATOM 0 HB THR A 7 7.171 7.347 3.700 1.00 9.61 H new ATOM 0 HG1 THR A 7 7.386 9.625 3.296 1.00 11.78 H new ATOM 0 HG21 THR A 7 6.001 8.529 1.785 1.00 9.17 H new ATOM 0 HG22 THR A 7 5.062 7.139 2.377 1.00 9.17 H new ATOM 0 HG23 THR A 7 4.595 8.792 2.843 1.00 9.17 H new ATOM 128 N LEU A 8 7.659 7.001 6.223 1.00 9.84 N ATOM 129 CA LEU A 8 8.615 6.799 7.267 1.00 14.15 C ATOM 130 C LEU A 8 9.243 8.041 7.800 1.00 17.37 C ATOM 131 O LEU A 8 9.228 8.300 9.002 1.00 17.01 O ATOM 132 CB LEU A 8 9.584 5.657 6.917 1.00 16.63 C ATOM 133 CG LEU A 8 10.525 5.115 8.006 1.00 18.88 C ATOM 134 CD1 LEU A 8 9.753 4.507 9.190 1.00 18.59 C ATOM 135 CD2 LEU A 8 11.562 4.204 7.328 1.00 19.31 C ATOM 0 H LEU A 8 8.039 6.683 5.331 1.00 9.84 H new ATOM 0 HA LEU A 8 8.058 6.461 8.141 1.00 14.15 H new ATOM 0 HB2 LEU A 8 8.988 4.821 6.552 1.00 16.63 H new ATOM 0 HB3 LEU A 8 10.203 5.994 6.086 1.00 16.63 H new ATOM 0 HG LEU A 8 11.081 5.920 8.487 1.00 18.88 H new ATOM 0 HD11 LEU A 8 10.459 4.138 9.934 1.00 18.59 H new ATOM 0 HD12 LEU A 8 9.118 5.270 9.640 1.00 18.59 H new ATOM 0 HD13 LEU A 8 9.134 3.682 8.836 1.00 18.59 H new ATOM 0 HD21 LEU A 8 12.243 3.806 8.080 1.00 19.31 H new ATOM 0 HD22 LEU A 8 11.052 3.381 6.828 1.00 19.31 H new ATOM 0 HD23 LEU A 8 12.127 4.779 6.595 1.00 19.31 H new ATOM 147 N THR A 9 9.863 8.869 6.940 1.00 18.33 N ATOM 148 CA THR A 9 10.237 10.216 7.242 1.00 19.24 C ATOM 149 C THR A 9 9.098 11.070 7.684 1.00 19.48 C ATOM 150 O THR A 9 9.195 11.590 8.794 1.00 23.14 O ATOM 151 CB THR A 9 11.224 10.748 6.247 1.00 18.97 C ATOM 152 OG1 THR A 9 10.701 10.730 4.927 1.00 20.24 O ATOM 153 CG2 THR A 9 12.594 10.049 6.265 1.00 19.70 C ATOM 0 H THR A 9 10.115 8.587 5.993 1.00 18.33 H new ATOM 0 HA THR A 9 10.821 10.238 8.162 1.00 19.24 H new ATOM 0 HB THR A 9 11.394 11.777 6.565 1.00 18.97 H new ATOM 0 HG1 THR A 9 11.370 11.085 4.305 1.00 20.24 H new ATOM 0 HG21 THR A 9 13.242 10.499 5.513 1.00 19.70 H new ATOM 0 HG22 THR A 9 13.047 10.162 7.250 1.00 19.70 H new ATOM 0 HG23 THR A 9 12.465 8.989 6.045 1.00 19.70 H new ATOM 161 N GLY A 10 8.111 11.281 6.794 1.00 19.43 N ATOM 162 CA GLY A 10 6.962 12.102 7.020 1.00 18.74 C ATOM 163 C GLY A 10 6.260 12.817 5.918 1.00 17.62 C ATOM 164 O GLY A 10 6.230 14.043 5.826 1.00 19.74 O ATOM 0 H GLY A 10 8.116 10.855 5.867 1.00 19.43 H new ATOM 0 HA2 GLY A 10 6.218 11.470 7.506 1.00 18.74 H new ATOM 0 HA3 GLY A 10 7.258 12.860 7.745 1.00 18.74 H new ATOM 168 N LYS A 11 5.723 12.100 4.914 1.00 13.56 N ATOM 169 CA LYS A 11 4.942 12.604 3.827 1.00 11.91 C ATOM 170 C LYS A 11 3.630 11.901 3.907 1.00 10.18 C ATOM 171 O LYS A 11 3.529 10.857 4.549 1.00 9.10 O ATOM 172 CB LYS A 11 5.725 12.213 2.563 1.00 13.43 C ATOM 173 CG LYS A 11 5.172 12.967 1.352 1.00 16.69 C ATOM 174 CD LYS A 11 5.904 12.627 0.052 1.00 17.92 C ATOM 175 CE LYS A 11 7.190 13.443 -0.091 1.00 20.81 C ATOM 176 NZ LYS A 11 7.816 13.227 -1.414 1.00 21.93 N ATOM 0 H LYS A 11 5.846 11.089 4.860 1.00 13.56 H new ATOM 0 HA LYS A 11 4.767 13.680 3.835 1.00 11.91 H new ATOM 0 HB2 LYS A 11 6.782 12.444 2.694 1.00 13.43 H new ATOM 0 HB3 LYS A 11 5.652 11.138 2.397 1.00 13.43 H new ATOM 0 HG2 LYS A 11 4.113 12.734 1.238 1.00 16.69 H new ATOM 0 HG3 LYS A 11 5.245 14.039 1.534 1.00 16.69 H new ATOM 0 HD2 LYS A 11 6.142 11.563 0.033 1.00 17.92 H new ATOM 0 HD3 LYS A 11 5.250 12.823 -0.798 1.00 17.92 H new ATOM 0 HE2 LYS A 11 6.968 14.502 0.041 1.00 20.81 H new ATOM 0 HE3 LYS A 11 7.891 13.164 0.696 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 8.795 13.578 -1.396 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 7.816 12.211 -1.636 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 7.278 13.740 -2.141 1.00 21.93 H new ATOM 190 N THR A 12 2.601 12.371 3.180 1.00 9.63 N ATOM 191 CA THR A 12 1.478 11.555 2.836 1.00 9.85 C ATOM 192 C THR A 12 1.240 11.307 1.387 1.00 11.66 C ATOM 193 O THR A 12 1.095 12.278 0.646 1.00 12.33 O ATOM 194 CB THR A 12 0.213 12.251 3.243 1.00 10.85 C ATOM 195 OG1 THR A 12 0.104 12.143 4.655 1.00 10.91 O ATOM 196 CG2 THR A 12 -1.052 11.459 2.872 1.00 9.63 C ATOM 0 H THR A 12 2.547 13.326 2.827 1.00 9.63 H new ATOM 0 HA THR A 12 1.714 10.615 3.335 1.00 9.85 H new ATOM 0 HB THR A 12 0.266 13.241 2.791 1.00 10.85 H new ATOM 0 HG1 THR A 12 -0.714 12.591 4.955 1.00 10.91 H new ATOM 0 HG21 THR A 12 -1.935 12.013 3.192 1.00 9.63 H new ATOM 0 HG22 THR A 12 -1.086 11.313 1.792 1.00 9.63 H new ATOM 0 HG23 THR A 12 -1.033 10.489 3.369 1.00 9.63 H new ATOM 204 N ILE A 13 1.055 10.023 1.033 1.00 10.42 N ATOM 205 CA ILE A 13 0.720 9.759 -0.332 1.00 11.84 C ATOM 206 C ILE A 13 -0.742 9.502 -0.458 1.00 10.55 C ATOM 207 O ILE A 13 -1.295 8.493 -0.022 1.00 11.92 O ATOM 208 CB ILE A 13 1.565 8.592 -0.749 1.00 14.86 C ATOM 209 CG1 ILE A 13 3.063 8.940 -0.703 1.00 14.87 C ATOM 210 CG2 ILE A 13 1.099 8.075 -2.121 1.00 17.08 C ATOM 211 CD1 ILE A 13 3.979 7.718 -0.731 1.00 16.46 C ATOM 0 H ILE A 13 1.131 9.212 1.647 1.00 10.42 H new ATOM 0 HA ILE A 13 0.923 10.606 -0.987 1.00 11.84 H new ATOM 0 HB ILE A 13 1.434 7.777 -0.037 1.00 14.86 H new ATOM 0 HG12 ILE A 13 3.304 9.583 -1.550 1.00 14.87 H new ATOM 0 HG13 ILE A 13 3.266 9.514 0.201 1.00 14.87 H new ATOM 0 HG21 ILE A 13 1.716 7.227 -2.419 1.00 17.08 H new ATOM 0 HG22 ILE A 13 0.057 7.761 -2.057 1.00 17.08 H new ATOM 0 HG23 ILE A 13 1.193 8.870 -2.861 1.00 17.08 H new ATOM 0 HD11 ILE A 13 5.019 8.042 -0.696 1.00 16.46 H new ATOM 0 HD12 ILE A 13 3.767 7.085 0.130 1.00 16.46 H new ATOM 0 HD13 ILE A 13 3.805 7.154 -1.648 1.00 16.46 H new ATOM 223 N THR A 14 -1.517 10.387 -1.109 1.00 9.39 N ATOM 224 CA THR A 14 -2.920 10.216 -1.327 1.00 9.63 C ATOM 225 C THR A 14 -3.181 9.579 -2.648 1.00 11.20 C ATOM 226 O THR A 14 -2.912 10.078 -3.740 1.00 11.63 O ATOM 227 CB THR A 14 -3.466 11.609 -1.427 1.00 10.38 C ATOM 228 OG1 THR A 14 -3.174 12.356 -0.255 1.00 16.30 O ATOM 229 CG2 THR A 14 -4.991 11.564 -1.624 1.00 11.66 C ATOM 0 H THR A 14 -1.152 11.256 -1.499 1.00 9.39 H new ATOM 0 HA THR A 14 -3.355 9.604 -0.537 1.00 9.63 H new ATOM 0 HB THR A 14 -2.994 12.093 -2.282 1.00 10.38 H new ATOM 0 HG1 THR A 14 -3.539 13.261 -0.345 1.00 16.30 H new ATOM 0 HG21 THR A 14 -5.379 12.580 -1.696 1.00 11.66 H new ATOM 0 HG22 THR A 14 -5.224 11.021 -2.540 1.00 11.66 H new ATOM 0 HG23 THR A 14 -5.453 11.058 -0.776 1.00 11.66 H new ATOM 237 N LEU A 15 -3.746 8.360 -2.579 1.00 8.29 N ATOM 238 CA LEU A 15 -3.957 7.518 -3.715 1.00 9.03 C ATOM 239 C LEU A 15 -5.426 7.287 -3.811 1.00 8.59 C ATOM 240 O LEU A 15 -6.135 7.055 -2.833 1.00 7.79 O ATOM 241 CB LEU A 15 -3.356 6.145 -3.367 1.00 11.08 C ATOM 242 CG LEU A 15 -1.821 6.050 -3.352 1.00 15.79 C ATOM 243 CD1 LEU A 15 -1.146 4.712 -3.006 1.00 15.27 C ATOM 244 CD2 LEU A 15 -1.155 6.654 -4.600 1.00 15.88 C ATOM 0 H LEU A 15 -4.067 7.947 -1.703 1.00 8.29 H new ATOM 0 HA LEU A 15 -3.533 7.952 -4.621 1.00 9.03 H new ATOM 0 HB2 LEU A 15 -3.725 5.850 -2.385 1.00 11.08 H new ATOM 0 HB3 LEU A 15 -3.736 5.415 -4.082 1.00 11.08 H new ATOM 0 HG LEU A 15 -1.635 6.664 -2.471 1.00 15.79 H new ATOM 0 HD11 LEU A 15 -0.063 4.830 -3.044 1.00 15.27 H new ATOM 0 HD12 LEU A 15 -1.442 4.403 -2.003 1.00 15.27 H new ATOM 0 HD13 LEU A 15 -1.453 3.953 -3.725 1.00 15.27 H new ATOM 0 HD21 LEU A 15 -0.073 6.552 -4.520 1.00 15.88 H new ATOM 0 HD22 LEU A 15 -1.505 6.129 -5.489 1.00 15.88 H new ATOM 0 HD23 LEU A 15 -1.415 7.710 -4.676 1.00 15.88 H new ATOM 256 N GLU A 16 -5.998 7.405 -5.023 1.00 11.04 N ATOM 257 CA GLU A 16 -7.366 7.252 -5.411 1.00 11.50 C ATOM 258 C GLU A 16 -7.570 5.874 -5.940 1.00 10.13 C ATOM 259 O GLU A 16 -7.302 5.508 -7.084 1.00 9.83 O ATOM 260 CB GLU A 16 -7.857 8.299 -6.425 1.00 17.22 C ATOM 261 CG GLU A 16 -7.713 9.717 -5.871 1.00 23.33 C ATOM 262 CD GLU A 16 -8.544 10.743 -6.629 1.00 26.99 C ATOM 263 OE1 GLU A 16 -9.764 10.884 -6.351 1.00 28.90 O ATOM 264 OE2 GLU A 16 -7.926 11.504 -7.421 1.00 28.86 O ATOM 0 H GLU A 16 -5.422 7.638 -5.832 1.00 11.04 H new ATOM 0 HA GLU A 16 -7.968 7.417 -4.517 1.00 11.50 H new ATOM 0 HB2 GLU A 16 -7.288 8.208 -7.350 1.00 17.22 H new ATOM 0 HB3 GLU A 16 -8.901 8.107 -6.673 1.00 17.22 H new ATOM 0 HG2 GLU A 16 -8.009 9.722 -4.822 1.00 23.33 H new ATOM 0 HG3 GLU A 16 -6.664 10.010 -5.908 1.00 23.33 H new ATOM 271 N VAL A 17 -8.017 4.951 -5.070 1.00 8.99 N ATOM 272 CA VAL A 17 -8.047 3.551 -5.362 1.00 8.85 C ATOM 273 C VAL A 17 -9.480 3.156 -5.268 1.00 8.04 C ATOM 274 O VAL A 17 -10.285 3.886 -4.692 1.00 8.99 O ATOM 275 CB VAL A 17 -7.222 2.715 -4.428 1.00 9.78 C ATOM 276 CG1 VAL A 17 -5.751 3.159 -4.492 1.00 12.05 C ATOM 277 CG2 VAL A 17 -7.670 2.815 -2.960 1.00 10.54 C ATOM 0 H VAL A 17 -8.366 5.183 -4.140 1.00 8.99 H new ATOM 0 HA VAL A 17 -7.614 3.378 -6.347 1.00 8.85 H new ATOM 0 HB VAL A 17 -7.353 1.684 -4.757 1.00 9.78 H new ATOM 0 HG11 VAL A 17 -5.157 2.549 -3.812 1.00 12.05 H new ATOM 0 HG12 VAL A 17 -5.378 3.037 -5.509 1.00 12.05 H new ATOM 0 HG13 VAL A 17 -5.674 4.207 -4.201 1.00 12.05 H new ATOM 0 HG21 VAL A 17 -7.031 2.186 -2.341 1.00 10.54 H new ATOM 0 HG22 VAL A 17 -7.594 3.850 -2.626 1.00 10.54 H new ATOM 0 HG23 VAL A 17 -8.704 2.480 -2.871 1.00 10.54 H new ATOM 287 N GLU A 18 -9.980 2.051 -5.851 1.00 7.29 N ATOM 288 CA GLU A 18 -11.314 1.606 -5.591 1.00 7.08 C ATOM 289 C GLU A 18 -11.206 0.304 -4.875 1.00 6.45 C ATOM 290 O GLU A 18 -10.165 -0.338 -5.005 1.00 5.28 O ATOM 291 CB GLU A 18 -11.958 1.464 -6.981 1.00 10.28 C ATOM 292 CG GLU A 18 -12.316 2.842 -7.540 1.00 12.65 C ATOM 293 CD GLU A 18 -13.201 3.758 -6.707 1.00 14.15 C ATOM 294 OE1 GLU A 18 -14.307 3.267 -6.356 1.00 14.33 O ATOM 295 OE2 GLU A 18 -12.889 4.966 -6.537 1.00 18.17 O ATOM 0 H GLU A 18 -9.459 1.465 -6.504 1.00 7.29 H new ATOM 0 HA GLU A 18 -11.913 2.275 -4.973 1.00 7.08 H new ATOM 0 HB2 GLU A 18 -11.271 0.956 -7.658 1.00 10.28 H new ATOM 0 HB3 GLU A 18 -12.854 0.847 -6.914 1.00 10.28 H new ATOM 0 HG2 GLU A 18 -11.384 3.372 -7.737 1.00 12.65 H new ATOM 0 HG3 GLU A 18 -12.807 2.692 -8.502 1.00 12.65 H new ATOM 302 N PRO A 19 -12.095 -0.224 -4.087 1.00 7.24 N ATOM 303 CA PRO A 19 -11.851 -1.299 -3.170 1.00 7.07 C ATOM 304 C PRO A 19 -11.491 -2.663 -3.651 1.00 6.65 C ATOM 305 O PRO A 19 -11.003 -3.501 -2.895 1.00 6.37 O ATOM 306 CB PRO A 19 -13.017 -1.270 -2.183 1.00 7.61 C ATOM 307 CG PRO A 19 -14.179 -0.668 -2.990 1.00 8.16 C ATOM 308 CD PRO A 19 -13.382 0.381 -3.783 1.00 7.49 C ATOM 0 HA PRO A 19 -10.878 -1.093 -2.725 1.00 7.07 H new ATOM 0 HB2 PRO A 19 -13.258 -2.270 -1.822 1.00 7.61 H new ATOM 0 HB3 PRO A 19 -12.783 -0.663 -1.308 1.00 7.61 H new ATOM 0 HG2 PRO A 19 -14.673 -1.398 -3.631 1.00 8.16 H new ATOM 0 HG3 PRO A 19 -14.949 -0.226 -2.358 1.00 8.16 H new ATOM 0 HD2 PRO A 19 -13.907 0.657 -4.697 1.00 7.49 H new ATOM 0 HD3 PRO A 19 -13.254 1.293 -3.201 1.00 7.49 H new ATOM 316 N SER A 20 -11.592 -2.913 -4.968 1.00 6.80 N ATOM 317 CA SER A 20 -11.293 -4.168 -5.586 1.00 6.28 C ATOM 318 C SER A 20 -9.903 -4.258 -6.116 1.00 8.45 C ATOM 319 O SER A 20 -9.412 -5.351 -6.394 1.00 7.26 O ATOM 320 CB SER A 20 -12.257 -4.504 -6.737 1.00 8.57 C ATOM 321 OG SER A 20 -13.589 -4.647 -6.267 1.00 11.13 O ATOM 0 H SER A 20 -11.897 -2.205 -5.635 1.00 6.80 H new ATOM 0 HA SER A 20 -11.410 -4.889 -4.777 1.00 6.28 H new ATOM 0 HB2 SER A 20 -12.217 -3.717 -7.490 1.00 8.57 H new ATOM 0 HB3 SER A 20 -11.939 -5.426 -7.223 1.00 8.57 H new ATOM 0 HG SER A 20 -14.180 -4.859 -7.019 1.00 11.13 H new ATOM 327 N ASP A 21 -9.197 -3.115 -6.169 1.00 7.50 N ATOM 328 CA ASP A 21 -7.808 -2.971 -6.479 1.00 7.70 C ATOM 329 C ASP A 21 -6.899 -3.613 -5.489 1.00 7.08 C ATOM 330 O ASP A 21 -7.145 -3.671 -4.286 1.00 8.11 O ATOM 331 CB ASP A 21 -7.405 -1.504 -6.705 1.00 11.00 C ATOM 332 CG ASP A 21 -8.206 -0.841 -7.816 1.00 15.32 C ATOM 333 OD1 ASP A 21 -8.730 -1.480 -8.768 1.00 18.03 O ATOM 334 OD2 ASP A 21 -8.421 0.392 -7.671 1.00 14.36 O ATOM 0 H ASP A 21 -9.637 -2.215 -5.978 1.00 7.50 H new ATOM 0 HA ASP A 21 -7.682 -3.511 -7.418 1.00 7.70 H new ATOM 0 HB2 ASP A 21 -7.545 -0.946 -5.779 1.00 11.00 H new ATOM 0 HB3 ASP A 21 -6.344 -1.456 -6.949 1.00 11.00 H new ATOM 339 N THR A 22 -5.789 -4.187 -5.988 1.00 5.37 N ATOM 340 CA THR A 22 -4.941 -5.081 -5.262 1.00 6.01 C ATOM 341 C THR A 22 -3.825 -4.329 -4.623 1.00 8.01 C ATOM 342 O THR A 22 -3.497 -3.241 -5.095 1.00 8.11 O ATOM 343 CB THR A 22 -4.434 -6.222 -6.092 1.00 8.92 C ATOM 344 OG1 THR A 22 -3.973 -5.756 -7.352 1.00 10.22 O ATOM 345 CG2 THR A 22 -5.570 -7.254 -6.190 1.00 9.65 C ATOM 0 H THR A 22 -5.468 -4.020 -6.942 1.00 5.37 H new ATOM 0 HA THR A 22 -5.551 -5.536 -4.482 1.00 6.01 H new ATOM 0 HB THR A 22 -3.569 -6.703 -5.635 1.00 8.92 H new ATOM 0 HG1 THR A 22 -4.593 -6.044 -8.054 1.00 10.22 H new ATOM 0 HG21 THR A 22 -5.240 -8.103 -6.788 1.00 9.65 H new ATOM 0 HG22 THR A 22 -5.837 -7.597 -5.190 1.00 9.65 H new ATOM 0 HG23 THR A 22 -6.439 -6.795 -6.661 1.00 9.65 H new ATOM 353 N ILE A 23 -3.096 -4.921 -3.660 1.00 8.32 N ATOM 354 CA ILE A 23 -1.904 -4.330 -3.137 1.00 9.92 C ATOM 355 C ILE A 23 -0.758 -4.232 -4.083 1.00 10.01 C ATOM 356 O ILE A 23 -0.004 -3.261 -4.047 1.00 8.71 O ATOM 357 CB ILE A 23 -1.435 -4.943 -1.851 1.00 10.78 C ATOM 358 CG1 ILE A 23 -2.561 -5.202 -0.836 1.00 11.38 C ATOM 359 CG2 ILE A 23 -0.408 -4.064 -1.116 1.00 10.90 C ATOM 360 CD1 ILE A 23 -3.494 -4.041 -0.491 1.00 12.30 C ATOM 0 H ILE A 23 -3.336 -5.819 -3.240 1.00 8.32 H new ATOM 0 HA ILE A 23 -2.239 -3.311 -2.943 1.00 9.92 H new ATOM 0 HB ILE A 23 -0.996 -5.886 -2.177 1.00 10.78 H new ATOM 0 HG12 ILE A 23 -3.172 -6.021 -1.216 1.00 11.38 H new ATOM 0 HG13 ILE A 23 -2.103 -5.550 0.090 1.00 11.38 H new ATOM 0 HG21 ILE A 23 -0.103 -4.556 -0.192 1.00 10.90 H new ATOM 0 HG22 ILE A 23 0.464 -3.914 -1.752 1.00 10.90 H new ATOM 0 HG23 ILE A 23 -0.857 -3.099 -0.882 1.00 10.90 H new ATOM 0 HD11 ILE A 23 -4.235 -4.374 0.236 1.00 12.30 H new ATOM 0 HD12 ILE A 23 -2.914 -3.221 -0.068 1.00 12.30 H new ATOM 0 HD13 ILE A 23 -3.999 -3.699 -1.394 1.00 12.30 H new ATOM 372 N GLU A 24 -0.704 -5.220 -4.994 1.00 9.54 N ATOM 373 CA GLU A 24 0.122 -5.213 -6.162 1.00 11.81 C ATOM 374 C GLU A 24 0.013 -3.957 -6.956 1.00 11.14 C ATOM 375 O GLU A 24 0.991 -3.319 -7.343 1.00 10.62 O ATOM 376 CB GLU A 24 -0.228 -6.375 -7.107 1.00 19.24 C ATOM 377 CG GLU A 24 0.962 -6.735 -7.999 1.00 27.76 C ATOM 378 CD GLU A 24 0.660 -8.016 -8.762 1.00 32.92 C ATOM 379 OE1 GLU A 24 -0.425 -8.076 -9.399 1.00 34.80 O ATOM 380 OE2 GLU A 24 1.435 -9.000 -8.622 1.00 36.51 O ATOM 0 H GLU A 24 -1.266 -6.067 -4.911 1.00 9.54 H new ATOM 0 HA GLU A 24 1.138 -5.309 -5.779 1.00 11.81 H new ATOM 0 HB2 GLU A 24 -0.526 -7.246 -6.523 1.00 19.24 H new ATOM 0 HB3 GLU A 24 -1.081 -6.100 -7.727 1.00 19.24 H new ATOM 0 HG2 GLU A 24 1.164 -5.923 -8.698 1.00 27.76 H new ATOM 0 HG3 GLU A 24 1.858 -6.864 -7.392 1.00 27.76 H new ATOM 387 N ASN A 25 -1.250 -3.561 -7.194 1.00 9.43 N ATOM 388 CA ASN A 25 -1.497 -2.389 -7.975 1.00 10.96 C ATOM 389 C ASN A 25 -1.342 -1.184 -7.112 1.00 9.68 C ATOM 390 O ASN A 25 -1.034 -0.126 -7.658 1.00 9.33 O ATOM 391 CB ASN A 25 -2.785 -2.418 -8.816 1.00 16.78 C ATOM 392 CG ASN A 25 -2.559 -3.259 -10.063 1.00 22.31 C ATOM 393 OD1 ASN A 25 -1.821 -2.976 -11.006 1.00 25.66 O ATOM 394 ND2 ASN A 25 -2.995 -4.543 -9.955 1.00 24.70 N ATOM 0 H ASN A 25 -2.084 -4.040 -6.854 1.00 9.43 H new ATOM 0 HA ASN A 25 -0.739 -2.349 -8.757 1.00 10.96 H new ATOM 0 HB2 ASN A 25 -3.605 -2.832 -8.230 1.00 16.78 H new ATOM 0 HB3 ASN A 25 -3.072 -1.404 -9.095 1.00 16.78 H new ATOM 0 HD21 ASN A 25 -2.709 -5.238 -10.644 1.00 24.70 H new ATOM 0 HD22 ASN A 25 -3.608 -4.810 -9.185 1.00 24.70 H new ATOM 401 N VAL A 26 -1.334 -1.233 -5.768 1.00 6.52 N ATOM 402 CA VAL A 26 -1.050 -0.069 -4.988 1.00 5.53 C ATOM 403 C VAL A 26 0.415 0.204 -4.998 1.00 4.42 C ATOM 404 O VAL A 26 0.902 1.300 -5.271 1.00 3.40 O ATOM 405 CB VAL A 26 -1.593 -0.294 -3.608 1.00 3.86 C ATOM 406 CG1 VAL A 26 -1.109 0.790 -2.630 1.00 7.25 C ATOM 407 CG2 VAL A 26 -3.127 -0.203 -3.669 1.00 8.12 C ATOM 0 H VAL A 26 -1.523 -2.074 -5.223 1.00 6.52 H new ATOM 0 HA VAL A 26 -1.529 0.817 -5.405 1.00 5.53 H new ATOM 0 HB VAL A 26 -1.251 -1.269 -3.262 1.00 3.86 H new ATOM 0 HG11 VAL A 26 -1.521 0.597 -1.640 1.00 7.25 H new ATOM 0 HG12 VAL A 26 -0.020 0.775 -2.579 1.00 7.25 H new ATOM 0 HG13 VAL A 26 -1.442 1.768 -2.977 1.00 7.25 H new ATOM 0 HG21 VAL A 26 -3.541 -0.364 -2.674 1.00 8.12 H new ATOM 0 HG22 VAL A 26 -3.419 0.784 -4.028 1.00 8.12 H new ATOM 0 HG23 VAL A 26 -3.510 -0.964 -4.349 1.00 8.12 H new ATOM 417 N LYS A 27 1.224 -0.845 -4.765 1.00 2.64 N ATOM 418 CA LYS A 27 2.652 -0.869 -4.831 1.00 4.14 C ATOM 419 C LYS A 27 3.219 -0.312 -6.092 1.00 5.58 C ATOM 420 O LYS A 27 4.247 0.361 -6.044 1.00 4.11 O ATOM 421 CB LYS A 27 3.181 -2.300 -4.640 1.00 3.97 C ATOM 422 CG LYS A 27 3.135 -2.788 -3.190 1.00 7.45 C ATOM 423 CD LYS A 27 3.257 -4.312 -3.130 1.00 9.02 C ATOM 424 CE LYS A 27 4.712 -4.777 -3.046 1.00 12.90 C ATOM 425 NZ LYS A 27 4.877 -6.221 -3.328 1.00 15.47 N ATOM 0 H LYS A 27 0.843 -1.756 -4.508 1.00 2.64 H new ATOM 0 HA LYS A 27 2.982 -0.220 -4.020 1.00 4.14 H new ATOM 0 HB2 LYS A 27 2.597 -2.979 -5.261 1.00 3.97 H new ATOM 0 HB3 LYS A 27 4.210 -2.348 -4.997 1.00 3.97 H new ATOM 0 HG2 LYS A 27 3.944 -2.330 -2.621 1.00 7.45 H new ATOM 0 HG3 LYS A 27 2.201 -2.474 -2.725 1.00 7.45 H new ATOM 0 HD2 LYS A 27 2.709 -4.684 -2.264 1.00 9.02 H new ATOM 0 HD3 LYS A 27 2.790 -4.746 -4.014 1.00 9.02 H new ATOM 0 HE2 LYS A 27 5.312 -4.204 -3.753 1.00 12.90 H new ATOM 0 HE3 LYS A 27 5.100 -4.561 -2.050 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 5.889 -6.462 -3.323 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 4.385 -6.776 -2.599 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 4.473 -6.441 -4.261 1.00 15.47 H new ATOM 439 N ALA A 28 2.556 -0.588 -7.229 1.00 6.61 N ATOM 440 CA ALA A 28 2.851 -0.044 -8.518 1.00 7.74 C ATOM 441 C ALA A 28 2.688 1.437 -8.570 1.00 9.17 C ATOM 442 O ALA A 28 3.526 2.034 -9.245 1.00 11.45 O ATOM 443 CB ALA A 28 1.787 -0.447 -9.553 1.00 7.68 C ATOM 0 H ALA A 28 1.765 -1.231 -7.249 1.00 6.61 H new ATOM 0 HA ALA A 28 3.864 -0.397 -8.713 1.00 7.74 H new ATOM 0 HB1 ALA A 28 2.041 -0.017 -10.522 1.00 7.68 H new ATOM 0 HB2 ALA A 28 1.753 -1.533 -9.636 1.00 7.68 H new ATOM 0 HB3 ALA A 28 0.812 -0.076 -9.236 1.00 7.68 H new ATOM 449 N LYS A 29 1.694 2.036 -7.891 1.00 8.96 N ATOM 450 CA LYS A 29 1.509 3.451 -7.801 1.00 7.90 C ATOM 451 C LYS A 29 2.584 4.122 -7.016 1.00 6.92 C ATOM 452 O LYS A 29 3.309 4.989 -7.502 1.00 6.87 O ATOM 453 CB LYS A 29 0.233 3.926 -7.085 1.00 10.28 C ATOM 454 CG LYS A 29 -1.040 3.305 -7.664 1.00 14.94 C ATOM 455 CD LYS A 29 -1.300 3.272 -9.172 1.00 19.69 C ATOM 456 CE LYS A 29 -2.390 2.374 -9.760 1.00 22.63 C ATOM 457 NZ LYS A 29 -2.498 2.519 -11.228 1.00 24.98 N ATOM 0 H LYS A 29 0.986 1.509 -7.381 1.00 8.96 H new ATOM 0 HA LYS A 29 1.485 3.714 -8.859 1.00 7.90 H new ATOM 0 HB2 LYS A 29 0.303 3.678 -6.026 1.00 10.28 H new ATOM 0 HB3 LYS A 29 0.166 5.012 -7.155 1.00 10.28 H new ATOM 0 HG2 LYS A 29 -1.077 2.273 -7.314 1.00 14.94 H new ATOM 0 HG3 LYS A 29 -1.882 3.826 -7.209 1.00 14.94 H new ATOM 0 HD2 LYS A 29 -1.525 4.293 -9.480 1.00 19.69 H new ATOM 0 HD3 LYS A 29 -0.362 2.994 -9.653 1.00 19.69 H new ATOM 0 HE2 LYS A 29 -2.175 1.334 -9.514 1.00 22.63 H new ATOM 0 HE3 LYS A 29 -3.348 2.619 -9.300 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 -3.248 1.893 -11.584 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 -2.729 3.505 -11.463 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 -1.593 2.261 -11.670 1.00 24.98 H new ATOM 471 N ILE A 30 2.950 3.657 -5.809 1.00 4.57 N ATOM 472 CA ILE A 30 3.947 4.209 -4.944 1.00 5.58 C ATOM 473 C ILE A 30 5.264 4.101 -5.632 1.00 7.26 C ATOM 474 O ILE A 30 6.173 4.929 -5.586 1.00 9.46 O ATOM 475 CB ILE A 30 3.934 3.634 -3.559 1.00 5.36 C ATOM 476 CG1 ILE A 30 2.541 3.833 -2.937 1.00 2.94 C ATOM 477 CG2 ILE A 30 4.969 4.333 -2.663 1.00 2.78 C ATOM 478 CD1 ILE A 30 2.319 3.259 -1.539 1.00 2.00 C ATOM 0 H ILE A 30 2.513 2.828 -5.406 1.00 4.57 H new ATOM 0 HA ILE A 30 3.724 5.261 -4.765 1.00 5.58 H new ATOM 0 HB ILE A 30 4.179 2.574 -3.629 1.00 5.36 H new ATOM 0 HG12 ILE A 30 2.336 4.903 -2.901 1.00 2.94 H new ATOM 0 HG13 ILE A 30 1.804 3.389 -3.607 1.00 2.94 H new ATOM 0 HG21 ILE A 30 4.939 3.897 -1.664 1.00 2.78 H new ATOM 0 HG22 ILE A 30 5.965 4.202 -3.087 1.00 2.78 H new ATOM 0 HG23 ILE A 30 4.738 5.397 -2.602 1.00 2.78 H new ATOM 0 HD11 ILE A 30 1.298 3.468 -1.218 1.00 2.00 H new ATOM 0 HD12 ILE A 30 2.480 2.181 -1.558 1.00 2.00 H new ATOM 0 HD13 ILE A 30 3.020 3.718 -0.842 1.00 2.00 H new ATOM 490 N GLN A 31 5.476 2.997 -6.371 1.00 7.06 N ATOM 491 CA GLN A 31 6.615 2.749 -7.199 1.00 8.67 C ATOM 492 C GLN A 31 6.819 3.712 -8.317 1.00 10.90 C ATOM 493 O GLN A 31 7.919 4.171 -8.621 1.00 9.63 O ATOM 494 CB GLN A 31 6.660 1.324 -7.777 1.00 9.12 C ATOM 495 CG GLN A 31 7.846 1.007 -8.690 1.00 10.76 C ATOM 496 CD GLN A 31 7.779 -0.420 -9.214 1.00 13.78 C ATOM 497 OE1 GLN A 31 6.841 -1.191 -9.015 1.00 14.48 O ATOM 498 NE2 GLN A 31 8.814 -0.708 -10.048 1.00 14.76 N ATOM 0 H GLN A 31 4.807 2.228 -6.391 1.00 7.06 H new ATOM 0 HA GLN A 31 7.432 2.887 -6.490 1.00 8.67 H new ATOM 0 HB2 GLN A 31 6.667 0.617 -6.947 1.00 9.12 H new ATOM 0 HB3 GLN A 31 5.740 1.151 -8.336 1.00 9.12 H new ATOM 0 HG2 GLN A 31 7.858 1.704 -9.528 1.00 10.76 H new ATOM 0 HG3 GLN A 31 8.777 1.152 -8.142 1.00 10.76 H new ATOM 0 HE21 GLN A 31 9.567 -0.033 -10.178 1.00 14.76 H new ATOM 0 HE22 GLN A 31 8.837 -1.599 -10.544 1.00 14.76 H new ATOM 507 N ASP A 32 5.686 4.118 -8.918 1.00 10.93 N ATOM 508 CA ASP A 32 5.714 5.064 -9.990 1.00 14.01 C ATOM 509 C ASP A 32 6.014 6.475 -9.616 1.00 14.04 C ATOM 510 O ASP A 32 6.871 7.120 -10.217 1.00 13.39 O ATOM 511 CB ASP A 32 4.302 5.114 -10.598 1.00 18.01 C ATOM 512 CG ASP A 32 4.143 5.795 -11.950 1.00 24.33 C ATOM 513 OD1 ASP A 32 5.165 5.848 -12.685 1.00 25.17 O ATOM 514 OD2 ASP A 32 3.081 6.421 -12.212 1.00 26.29 O ATOM 0 H ASP A 32 4.754 3.793 -8.663 1.00 10.93 H new ATOM 0 HA ASP A 32 6.513 4.719 -10.647 1.00 14.01 H new ATOM 0 HB2 ASP A 32 3.940 4.090 -10.692 1.00 18.01 H new ATOM 0 HB3 ASP A 32 3.648 5.619 -9.888 1.00 18.01 H new ATOM 519 N LYS A 33 5.340 6.841 -8.511 1.00 14.22 N ATOM 520 CA LYS A 33 5.432 8.078 -7.798 1.00 14.00 C ATOM 521 C LYS A 33 6.698 8.477 -7.120 1.00 12.37 C ATOM 522 O LYS A 33 7.399 9.416 -7.493 1.00 12.17 O ATOM 523 CB LYS A 33 4.240 8.241 -6.840 1.00 18.62 C ATOM 524 CG LYS A 33 4.087 9.634 -6.225 1.00 24.00 C ATOM 525 CD LYS A 33 3.349 9.666 -4.885 1.00 27.61 C ATOM 526 CE LYS A 33 2.866 11.055 -4.465 1.00 27.64 C ATOM 527 NZ LYS A 33 4.009 11.996 -4.450 1.00 30.06 N ATOM 0 H LYS A 33 4.667 6.209 -8.077 1.00 14.22 H new ATOM 0 HA LYS A 33 5.418 8.783 -8.630 1.00 14.00 H new ATOM 0 HB2 LYS A 33 3.325 7.996 -7.379 1.00 18.62 H new ATOM 0 HB3 LYS A 33 4.340 7.514 -6.034 1.00 18.62 H new ATOM 0 HG2 LYS A 33 5.078 10.066 -6.088 1.00 24.00 H new ATOM 0 HG3 LYS A 33 3.556 10.272 -6.932 1.00 24.00 H new ATOM 0 HD2 LYS A 33 2.490 8.997 -4.941 1.00 27.61 H new ATOM 0 HD3 LYS A 33 4.009 9.274 -4.111 1.00 27.61 H new ATOM 0 HE2 LYS A 33 2.100 11.409 -5.155 1.00 27.64 H new ATOM 0 HE3 LYS A 33 2.408 11.008 -3.477 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 3.852 12.721 -3.721 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 4.884 11.476 -4.238 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 4.094 12.453 -5.380 1.00 30.06 H new ATOM 541 N GLU A 34 7.045 7.768 -6.031 1.00 10.11 N ATOM 542 CA GLU A 34 8.188 8.104 -5.240 1.00 10.07 C ATOM 543 C GLU A 34 9.396 7.336 -5.652 1.00 9.32 C ATOM 544 O GLU A 34 10.435 7.527 -5.022 1.00 11.61 O ATOM 545 CB GLU A 34 8.049 7.893 -3.723 1.00 14.77 C ATOM 546 CG GLU A 34 6.921 8.603 -2.972 1.00 18.75 C ATOM 547 CD GLU A 34 6.971 10.120 -2.857 1.00 22.28 C ATOM 548 OE1 GLU A 34 8.070 10.643 -2.531 1.00 21.95 O ATOM 549 OE2 GLU A 34 5.992 10.805 -3.257 1.00 25.19 O ATOM 0 H GLU A 34 6.529 6.955 -5.696 1.00 10.11 H new ATOM 0 HA GLU A 34 8.283 9.173 -5.429 1.00 10.07 H new ATOM 0 HB2 GLU A 34 7.936 6.823 -3.549 1.00 14.77 H new ATOM 0 HB3 GLU A 34 8.990 8.193 -3.262 1.00 14.77 H new ATOM 0 HG2 GLU A 34 5.981 8.338 -3.456 1.00 18.75 H new ATOM 0 HG3 GLU A 34 6.886 8.194 -1.962 1.00 18.75 H new ATOM 556 N GLY A 35 9.362 6.404 -6.622 1.00 7.22 N ATOM 557 CA GLY A 35 10.503 5.633 -7.006 1.00 6.29 C ATOM 558 C GLY A 35 11.042 4.640 -6.034 1.00 6.93 C ATOM 559 O GLY A 35 12.261 4.531 -5.907 1.00 7.41 O ATOM 0 H GLY A 35 8.520 6.181 -7.152 1.00 7.22 H new ATOM 0 HA2 GLY A 35 10.251 5.099 -7.922 1.00 6.29 H new ATOM 0 HA3 GLY A 35 11.306 6.327 -7.253 1.00 6.29 H new ATOM 563 N ILE A 36 10.121 3.919 -5.370 1.00 5.86 N ATOM 564 CA ILE A 36 10.397 2.940 -4.365 1.00 6.07 C ATOM 565 C ILE A 36 10.168 1.583 -4.935 1.00 6.36 C ATOM 566 O ILE A 36 8.985 1.307 -5.132 1.00 6.18 O ATOM 567 CB ILE A 36 9.571 3.164 -3.133 1.00 7.47 C ATOM 568 CG1 ILE A 36 9.663 4.598 -2.584 1.00 8.52 C ATOM 569 CG2 ILE A 36 10.107 2.189 -2.070 1.00 7.36 C ATOM 570 CD1 ILE A 36 11.061 5.200 -2.461 1.00 9.49 C ATOM 0 H ILE A 36 9.122 4.027 -5.546 1.00 5.86 H new ATOM 0 HA ILE A 36 11.439 3.029 -4.058 1.00 6.07 H new ATOM 0 HB ILE A 36 8.522 3.001 -3.381 1.00 7.47 H new ATOM 0 HG12 ILE A 36 9.069 5.247 -3.228 1.00 8.52 H new ATOM 0 HG13 ILE A 36 9.198 4.615 -1.598 1.00 8.52 H new ATOM 0 HG21 ILE A 36 9.539 2.309 -1.147 1.00 7.36 H new ATOM 0 HG22 ILE A 36 10.003 1.165 -2.430 1.00 7.36 H new ATOM 0 HG23 ILE A 36 11.159 2.401 -1.879 1.00 7.36 H new ATOM 0 HD11 ILE A 36 10.988 6.212 -2.063 1.00 9.49 H new ATOM 0 HD12 ILE A 36 11.663 4.588 -1.789 1.00 9.49 H new ATOM 0 HD13 ILE A 36 11.532 5.230 -3.444 1.00 9.49 H new ATOM 582 N PRO A 37 11.128 0.756 -5.225 1.00 8.65 N ATOM 583 CA PRO A 37 10.871 -0.566 -5.717 1.00 9.18 C ATOM 584 C PRO A 37 10.007 -1.450 -4.884 1.00 9.85 C ATOM 585 O PRO A 37 9.946 -1.242 -3.673 1.00 8.51 O ATOM 586 CB PRO A 37 12.255 -1.173 -5.939 1.00 11.42 C ATOM 587 CG PRO A 37 13.196 0.020 -6.167 1.00 9.27 C ATOM 588 CD PRO A 37 12.508 1.174 -5.419 1.00 8.33 C ATOM 0 HA PRO A 37 10.267 -0.484 -6.621 1.00 9.18 H new ATOM 0 HB2 PRO A 37 12.569 -1.761 -5.076 1.00 11.42 H new ATOM 0 HB3 PRO A 37 12.256 -1.843 -6.799 1.00 11.42 H new ATOM 0 HG2 PRO A 37 14.193 -0.175 -5.772 1.00 9.27 H new ATOM 0 HG3 PRO A 37 13.311 0.242 -7.228 1.00 9.27 H new ATOM 0 HD2 PRO A 37 12.996 1.366 -4.463 1.00 8.33 H new ATOM 0 HD3 PRO A 37 12.559 2.098 -5.995 1.00 8.33 H new ATOM 596 N PRO A 38 9.186 -2.304 -5.418 1.00 8.71 N ATOM 597 CA PRO A 38 8.151 -2.976 -4.687 1.00 9.08 C ATOM 598 C PRO A 38 8.702 -3.982 -3.737 1.00 9.28 C ATOM 599 O PRO A 38 7.981 -4.366 -2.817 1.00 6.50 O ATOM 600 CB PRO A 38 7.343 -3.711 -5.754 1.00 10.31 C ATOM 601 CG PRO A 38 8.378 -4.044 -6.841 1.00 10.81 C ATOM 602 CD PRO A 38 9.321 -2.833 -6.767 1.00 12.00 C ATOM 0 HA PRO A 38 7.571 -2.266 -4.098 1.00 9.08 H new ATOM 0 HB2 PRO A 38 6.881 -4.613 -5.353 1.00 10.31 H new ATOM 0 HB3 PRO A 38 6.539 -3.088 -6.146 1.00 10.31 H new ATOM 0 HG2 PRO A 38 8.899 -4.979 -6.636 1.00 10.81 H new ATOM 0 HG3 PRO A 38 7.919 -4.144 -7.825 1.00 10.81 H new ATOM 0 HD2 PRO A 38 10.351 -3.127 -6.970 1.00 12.00 H new ATOM 0 HD3 PRO A 38 9.051 -2.082 -7.510 1.00 12.00 H new ATOM 610 N ASP A 39 9.992 -4.348 -3.842 1.00 11.20 N ATOM 611 CA ASP A 39 10.751 -5.266 -3.051 1.00 14.96 C ATOM 612 C ASP A 39 11.281 -4.524 -1.872 1.00 13.99 C ATOM 613 O ASP A 39 11.757 -5.110 -0.901 1.00 13.75 O ATOM 614 CB ASP A 39 11.957 -5.869 -3.791 1.00 24.16 C ATOM 615 CG ASP A 39 12.702 -4.871 -4.665 1.00 31.06 C ATOM 616 OD1 ASP A 39 12.116 -4.280 -5.611 1.00 34.22 O ATOM 617 OD2 ASP A 39 13.948 -4.775 -4.504 1.00 35.55 O ATOM 0 H ASP A 39 10.573 -3.946 -4.578 1.00 11.20 H new ATOM 0 HA ASP A 39 10.084 -6.086 -2.784 1.00 14.96 H new ATOM 0 HB2 ASP A 39 12.650 -6.285 -3.059 1.00 24.16 H new ATOM 0 HB3 ASP A 39 11.614 -6.697 -4.412 1.00 24.16 H new ATOM 622 N GLN A 40 11.142 -3.186 -1.862 1.00 11.60 N ATOM 623 CA GLN A 40 11.432 -2.365 -0.728 1.00 10.76 C ATOM 624 C GLN A 40 10.229 -1.818 -0.040 1.00 8.01 C ATOM 625 O GLN A 40 10.368 -1.340 1.085 1.00 8.96 O ATOM 626 CB GLN A 40 12.176 -1.101 -1.189 1.00 11.14 C ATOM 627 CG GLN A 40 13.518 -1.329 -1.888 1.00 14.85 C ATOM 628 CD GLN A 40 14.285 -0.069 -2.266 1.00 16.11 C ATOM 629 OE1 GLN A 40 14.231 0.944 -1.571 1.00 20.52 O ATOM 630 NE2 GLN A 40 15.253 -0.255 -3.203 1.00 18.16 N ATOM 0 H GLN A 40 10.816 -2.658 -2.672 1.00 11.60 H new ATOM 0 HA GLN A 40 11.991 -3.018 -0.058 1.00 10.76 H new ATOM 0 HB2 GLN A 40 11.526 -0.548 -1.866 1.00 11.14 H new ATOM 0 HB3 GLN A 40 12.345 -0.466 -0.320 1.00 11.14 H new ATOM 0 HG2 GLN A 40 14.148 -1.935 -1.237 1.00 14.85 H new ATOM 0 HG3 GLN A 40 13.342 -1.911 -2.793 1.00 14.85 H new ATOM 0 HE21 GLN A 40 15.265 -1.109 -3.761 1.00 18.16 H new ATOM 0 HE22 GLN A 40 15.967 0.459 -3.348 1.00 18.16 H new ATOM 639 N GLN A 41 8.996 -1.800 -0.577 1.00 6.52 N ATOM 640 CA GLN A 41 7.801 -1.282 0.011 1.00 3.87 C ATOM 641 C GLN A 41 7.146 -2.217 0.969 1.00 4.79 C ATOM 642 O GLN A 41 6.550 -3.207 0.547 1.00 6.34 O ATOM 643 CB GLN A 41 6.693 -0.975 -1.010 1.00 4.20 C ATOM 644 CG GLN A 41 7.068 0.172 -1.951 1.00 3.20 C ATOM 645 CD GLN A 41 6.008 0.415 -3.015 1.00 4.89 C ATOM 646 OE1 GLN A 41 4.801 0.308 -2.803 1.00 5.21 O ATOM 647 NE2 GLN A 41 6.496 0.762 -4.236 1.00 7.13 N ATOM 0 H GLN A 41 8.823 -2.183 -1.506 1.00 6.52 H new ATOM 0 HA GLN A 41 8.170 -0.382 0.504 1.00 3.87 H new ATOM 0 HB2 GLN A 41 6.486 -1.870 -1.597 1.00 4.20 H new ATOM 0 HB3 GLN A 41 5.775 -0.721 -0.480 1.00 4.20 H new ATOM 0 HG2 GLN A 41 7.213 1.083 -1.370 1.00 3.20 H new ATOM 0 HG3 GLN A 41 8.019 -0.053 -2.433 1.00 3.20 H new ATOM 0 HE21 GLN A 41 7.503 0.842 -4.379 1.00 7.13 H new ATOM 0 HE22 GLN A 41 5.855 0.942 -5.009 1.00 7.13 H new ATOM 656 N ARG A 42 7.304 -2.103 2.299 1.00 5.73 N ATOM 657 CA ARG A 42 6.568 -2.830 3.287 1.00 6.97 C ATOM 658 C ARG A 42 5.386 -1.998 3.650 1.00 7.15 C ATOM 659 O ARG A 42 5.536 -0.964 4.299 1.00 7.33 O ATOM 660 CB ARG A 42 7.485 -3.351 4.405 1.00 13.23 C ATOM 661 CG ARG A 42 6.820 -4.309 5.396 1.00 21.27 C ATOM 662 CD ARG A 42 7.854 -4.875 6.372 1.00 26.14 C ATOM 663 NE ARG A 42 7.140 -5.653 7.423 1.00 32.26 N ATOM 664 CZ ARG A 42 7.085 -5.270 8.732 1.00 34.32 C ATOM 665 NH1 ARG A 42 7.763 -4.176 9.186 1.00 35.30 N ATOM 666 NH2 ARG A 42 6.407 -6.022 9.648 1.00 36.39 N ATOM 0 H ARG A 42 7.986 -1.465 2.709 1.00 5.73 H new ATOM 0 HA ARG A 42 6.156 -3.772 2.924 1.00 6.97 H new ATOM 0 HB2 ARG A 42 8.336 -3.857 3.949 1.00 13.23 H new ATOM 0 HB3 ARG A 42 7.880 -2.498 4.957 1.00 13.23 H new ATOM 0 HG2 ARG A 42 6.039 -3.786 5.948 1.00 21.27 H new ATOM 0 HG3 ARG A 42 6.338 -5.123 4.855 1.00 21.27 H new ATOM 0 HD2 ARG A 42 8.562 -5.514 5.844 1.00 26.14 H new ATOM 0 HD3 ARG A 42 8.429 -4.067 6.824 1.00 26.14 H new ATOM 0 HE ARG A 42 6.668 -6.515 7.151 1.00 32.26 H new ATOM 0 HH11 ARG A 42 8.328 -3.623 8.542 1.00 35.30 H new ATOM 0 HH12 ARG A 42 7.705 -3.912 10.169 1.00 35.30 H new ATOM 0 HH21 ARG A 42 5.936 -6.878 9.356 1.00 36.39 H new ATOM 0 HH22 ARG A 42 6.372 -5.727 10.624 1.00 36.39 H new ATOM 680 N LEU A 43 4.190 -2.416 3.197 1.00 4.65 N ATOM 681 CA LEU A 43 3.028 -1.629 3.473 1.00 3.51 C ATOM 682 C LEU A 43 2.371 -2.275 4.644 1.00 5.56 C ATOM 683 O LEU A 43 2.162 -3.486 4.673 1.00 4.19 O ATOM 684 CB LEU A 43 2.091 -1.448 2.267 1.00 3.74 C ATOM 685 CG LEU A 43 2.706 -0.789 1.021 1.00 6.32 C ATOM 686 CD1 LEU A 43 1.761 -0.972 -0.179 1.00 6.41 C ATOM 687 CD2 LEU A 43 3.062 0.674 1.335 1.00 9.55 C ATOM 0 H LEU A 43 4.029 -3.267 2.659 1.00 4.65 H new ATOM 0 HA LEU A 43 3.310 -0.601 3.700 1.00 3.51 H new ATOM 0 HB2 LEU A 43 1.707 -2.427 1.982 1.00 3.74 H new ATOM 0 HB3 LEU A 43 1.236 -0.850 2.584 1.00 3.74 H new ATOM 0 HG LEU A 43 3.642 -1.272 0.741 1.00 6.32 H new ATOM 0 HD11 LEU A 43 2.198 -0.504 -1.061 1.00 6.41 H new ATOM 0 HD12 LEU A 43 1.614 -2.035 -0.367 1.00 6.41 H new ATOM 0 HD13 LEU A 43 0.800 -0.506 0.040 1.00 6.41 H new ATOM 0 HD21 LEU A 43 3.498 1.140 0.451 1.00 9.55 H new ATOM 0 HD22 LEU A 43 2.160 1.214 1.623 1.00 9.55 H new ATOM 0 HD23 LEU A 43 3.781 0.706 2.154 1.00 9.55 H new ATOM 699 N ILE A 44 1.933 -1.522 5.669 1.00 4.58 N ATOM 700 CA ILE A 44 1.290 -1.904 6.887 1.00 5.55 C ATOM 701 C ILE A 44 -0.019 -1.206 7.026 1.00 5.46 C ATOM 702 O ILE A 44 -0.144 0.008 6.872 1.00 6.04 O ATOM 703 CB ILE A 44 2.112 -1.703 8.126 1.00 6.80 C ATOM 704 CG1 ILE A 44 3.567 -2.200 8.085 1.00 10.31 C ATOM 705 CG2 ILE A 44 1.450 -2.148 9.441 1.00 7.39 C ATOM 706 CD1 ILE A 44 3.731 -3.718 8.032 1.00 13.90 C ATOM 0 H ILE A 44 2.048 -0.509 5.633 1.00 4.58 H new ATOM 0 HA ILE A 44 1.142 -2.981 6.804 1.00 5.55 H new ATOM 0 HB ILE A 44 2.159 -0.614 8.122 1.00 6.80 H new ATOM 0 HG12 ILE A 44 4.059 -1.766 7.214 1.00 10.31 H new ATOM 0 HG13 ILE A 44 4.088 -1.824 8.965 1.00 10.31 H new ATOM 0 HG21 ILE A 44 2.129 -1.959 10.272 1.00 7.39 H new ATOM 0 HG22 ILE A 44 0.527 -1.588 9.591 1.00 7.39 H new ATOM 0 HG23 ILE A 44 1.224 -3.213 9.392 1.00 7.39 H new ATOM 0 HD11 ILE A 44 4.791 -3.969 8.006 1.00 13.90 H new ATOM 0 HD12 ILE A 44 3.274 -4.164 8.915 1.00 13.90 H new ATOM 0 HD13 ILE A 44 3.244 -4.106 7.137 1.00 13.90 H new ATOM 718 N PHE A 45 -1.101 -1.924 7.378 1.00 6.75 N ATOM 719 CA PHE A 45 -2.309 -1.438 7.970 1.00 4.70 C ATOM 720 C PHE A 45 -2.302 -1.894 9.388 1.00 6.34 C ATOM 721 O PHE A 45 -2.335 -3.105 9.602 1.00 5.45 O ATOM 722 CB PHE A 45 -3.439 -2.102 7.165 1.00 5.51 C ATOM 723 CG PHE A 45 -4.758 -1.464 7.433 1.00 5.98 C ATOM 724 CD1 PHE A 45 -4.906 -0.120 7.183 1.00 6.86 C ATOM 725 CD2 PHE A 45 -5.891 -2.193 7.708 1.00 5.87 C ATOM 726 CE1 PHE A 45 -6.126 0.507 7.278 1.00 6.68 C ATOM 727 CE2 PHE A 45 -7.100 -1.568 7.903 1.00 6.64 C ATOM 728 CZ PHE A 45 -7.232 -0.225 7.642 1.00 6.84 C ATOM 0 H PHE A 45 -1.131 -2.933 7.235 1.00 6.75 H new ATOM 0 HA PHE A 45 -2.424 -0.354 7.955 1.00 4.70 H new ATOM 0 HB2 PHE A 45 -3.213 -2.037 6.101 1.00 5.51 H new ATOM 0 HB3 PHE A 45 -3.490 -3.161 7.416 1.00 5.51 H new ATOM 0 HD1 PHE A 45 -4.039 0.460 6.904 1.00 6.86 H new ATOM 0 HD2 PHE A 45 -5.830 -3.269 7.772 1.00 5.87 H new ATOM 0 HE1 PHE A 45 -6.215 1.563 7.069 1.00 6.68 H new ATOM 0 HE2 PHE A 45 -7.947 -2.133 8.262 1.00 6.64 H new ATOM 0 HZ PHE A 45 -8.198 0.252 7.722 1.00 6.84 H new ATOM 738 N ALA A 46 -2.178 -1.000 10.386 1.00 6.53 N ATOM 739 CA ALA A 46 -2.165 -1.151 11.808 1.00 7.15 C ATOM 740 C ALA A 46 -0.959 -1.928 12.209 1.00 9.00 C ATOM 741 O ALA A 46 0.092 -1.395 12.562 1.00 11.15 O ATOM 742 CB ALA A 46 -3.491 -1.706 12.354 1.00 8.99 C ATOM 0 H ALA A 46 -2.070 -0.014 10.148 1.00 6.53 H new ATOM 0 HA ALA A 46 -2.087 -0.169 12.276 1.00 7.15 H new ATOM 0 HB1 ALA A 46 -3.427 -1.801 13.438 1.00 8.99 H new ATOM 0 HB2 ALA A 46 -4.303 -1.026 12.097 1.00 8.99 H new ATOM 0 HB3 ALA A 46 -3.684 -2.685 11.915 1.00 8.99 H new ATOM 748 N GLY A 47 -0.963 -3.273 12.241 1.00 9.35 N ATOM 749 CA GLY A 47 0.224 -4.070 12.260 1.00 11.68 C ATOM 750 C GLY A 47 0.109 -5.255 11.365 1.00 11.14 C ATOM 751 O GLY A 47 0.942 -6.156 11.448 1.00 13.93 O ATOM 0 H GLY A 47 -1.821 -3.824 12.254 1.00 9.35 H new ATOM 0 HA2 GLY A 47 1.075 -3.462 11.951 1.00 11.68 H new ATOM 0 HA3 GLY A 47 0.423 -4.402 13.279 1.00 11.68 H new ATOM 755 N LYS A 48 -0.844 -5.314 10.418 1.00 10.47 N ATOM 756 CA LYS A 48 -0.972 -6.322 9.412 1.00 8.82 C ATOM 757 C LYS A 48 -0.164 -5.983 8.207 1.00 7.68 C ATOM 758 O LYS A 48 -0.260 -4.846 7.748 1.00 6.47 O ATOM 759 CB LYS A 48 -2.379 -6.749 8.960 1.00 9.74 C ATOM 760 CG LYS A 48 -3.178 -7.395 10.094 1.00 14.14 C ATOM 761 CD LYS A 48 -4.574 -7.766 9.590 1.00 16.32 C ATOM 762 CE LYS A 48 -5.593 -8.201 10.645 1.00 20.04 C ATOM 763 NZ LYS A 48 -6.956 -8.231 10.071 1.00 23.92 N ATOM 0 H LYS A 48 -1.576 -4.607 10.352 1.00 10.47 H new ATOM 0 HA LYS A 48 -0.595 -7.195 9.944 1.00 8.82 H new ATOM 0 HB2 LYS A 48 -2.919 -5.879 8.587 1.00 9.74 H new ATOM 0 HB3 LYS A 48 -2.295 -7.451 8.131 1.00 9.74 H new ATOM 0 HG2 LYS A 48 -2.662 -8.285 10.455 1.00 14.14 H new ATOM 0 HG3 LYS A 48 -3.255 -6.707 10.936 1.00 14.14 H new ATOM 0 HD2 LYS A 48 -4.982 -6.908 9.056 1.00 16.32 H new ATOM 0 HD3 LYS A 48 -4.470 -8.573 8.864 1.00 16.32 H new ATOM 0 HE2 LYS A 48 -5.331 -9.188 11.026 1.00 20.04 H new ATOM 0 HE3 LYS A 48 -5.564 -7.515 11.491 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 -7.634 -8.528 10.802 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 -7.210 -7.282 9.729 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 -6.984 -8.904 9.278 1.00 23.92 H new ATOM 777 N GLN A 49 0.784 -6.820 7.748 1.00 8.89 N ATOM 778 CA GLN A 49 1.579 -6.586 6.582 1.00 7.18 C ATOM 779 C GLN A 49 0.813 -7.059 5.395 1.00 8.23 C ATOM 780 O GLN A 49 0.528 -8.248 5.256 1.00 9.70 O ATOM 781 CB GLN A 49 2.903 -7.360 6.701 1.00 11.67 C ATOM 782 CG GLN A 49 3.933 -7.073 5.607 1.00 15.82 C ATOM 783 CD GLN A 49 5.139 -7.983 5.790 1.00 20.21 C ATOM 784 OE1 GLN A 49 5.730 -8.106 6.861 1.00 23.23 O ATOM 785 NE2 GLN A 49 5.548 -8.648 4.676 1.00 20.67 N ATOM 0 H GLN A 49 1.006 -7.701 8.212 1.00 8.89 H new ATOM 0 HA GLN A 49 1.805 -5.525 6.479 1.00 7.18 H new ATOM 0 HB2 GLN A 49 3.352 -7.131 7.668 1.00 11.67 H new ATOM 0 HB3 GLN A 49 2.682 -8.427 6.697 1.00 11.67 H new ATOM 0 HG2 GLN A 49 3.489 -7.234 4.624 1.00 15.82 H new ATOM 0 HG3 GLN A 49 4.243 -6.029 5.650 1.00 15.82 H new ATOM 0 HE21 GLN A 49 5.043 -8.531 3.798 1.00 20.67 H new ATOM 0 HE22 GLN A 49 6.360 -9.264 4.719 1.00 20.67 H new ATOM 794 N LEU A 50 0.282 -6.122 4.590 1.00 6.51 N ATOM 795 CA LEU A 50 -0.584 -6.325 3.470 1.00 7.41 C ATOM 796 C LEU A 50 0.129 -7.102 2.417 1.00 8.27 C ATOM 797 O LEU A 50 1.317 -6.876 2.191 1.00 8.34 O ATOM 798 CB LEU A 50 -1.064 -4.939 3.007 1.00 7.13 C ATOM 799 CG LEU A 50 -1.803 -4.058 4.027 1.00 7.53 C ATOM 800 CD1 LEU A 50 -1.780 -2.574 3.623 1.00 9.11 C ATOM 801 CD2 LEU A 50 -3.207 -4.639 4.269 1.00 8.14 C ATOM 0 H LEU A 50 0.478 -5.132 4.738 1.00 6.51 H new ATOM 0 HA LEU A 50 -1.462 -6.918 3.725 1.00 7.41 H new ATOM 0 HB2 LEU A 50 -0.195 -4.385 2.653 1.00 7.13 H new ATOM 0 HB3 LEU A 50 -1.721 -5.082 2.149 1.00 7.13 H new ATOM 0 HG LEU A 50 -1.284 -4.075 4.985 1.00 7.53 H new ATOM 0 HD11 LEU A 50 -2.313 -1.985 4.370 1.00 9.11 H new ATOM 0 HD12 LEU A 50 -0.748 -2.230 3.559 1.00 9.11 H new ATOM 0 HD13 LEU A 50 -2.263 -2.453 2.653 1.00 9.11 H new ATOM 0 HD21 LEU A 50 -3.738 -4.019 4.992 1.00 8.14 H new ATOM 0 HD22 LEU A 50 -3.760 -4.656 3.330 1.00 8.14 H new ATOM 0 HD23 LEU A 50 -3.119 -5.654 4.657 1.00 8.14 H new ATOM 813 N GLU A 51 -0.534 -8.062 1.748 1.00 9.43 N ATOM 814 CA GLU A 51 -0.105 -9.005 0.763 1.00 11.90 C ATOM 815 C GLU A 51 -0.467 -8.572 -0.616 1.00 11.49 C ATOM 816 O GLU A 51 -1.484 -7.911 -0.815 1.00 9.88 O ATOM 817 CB GLU A 51 -0.610 -10.445 0.958 1.00 16.56 C ATOM 818 CG GLU A 51 -0.316 -11.155 2.281 1.00 26.06 C ATOM 819 CD GLU A 51 1.136 -11.591 2.419 1.00 29.86 C ATOM 820 OE1 GLU A 51 1.979 -11.162 1.587 1.00 32.13 O ATOM 821 OE2 GLU A 51 1.423 -12.416 3.328 1.00 33.44 O ATOM 0 H GLU A 51 -1.529 -8.190 1.933 1.00 9.43 H new ATOM 0 HA GLU A 51 0.976 -9.023 0.899 1.00 11.90 H new ATOM 0 HB2 GLU A 51 -1.691 -10.437 0.820 1.00 16.56 H new ATOM 0 HB3 GLU A 51 -0.191 -11.053 0.156 1.00 16.56 H new ATOM 0 HG2 GLU A 51 -0.569 -10.490 3.107 1.00 26.06 H new ATOM 0 HG3 GLU A 51 -0.961 -12.030 2.367 1.00 26.06 H new ATOM 828 N ASP A 52 0.391 -8.768 -1.633 1.00 12.71 N ATOM 829 CA ASP A 52 0.328 -8.232 -2.957 1.00 16.56 C ATOM 830 C ASP A 52 -0.956 -8.517 -3.657 1.00 15.83 C ATOM 831 O ASP A 52 -1.613 -7.673 -4.263 1.00 17.21 O ATOM 832 CB ASP A 52 1.461 -8.918 -3.739 1.00 21.05 C ATOM 833 CG ASP A 52 2.858 -8.453 -3.353 1.00 25.12 C ATOM 834 OD1 ASP A 52 3.060 -7.737 -2.337 1.00 28.37 O ATOM 835 OD2 ASP A 52 3.806 -8.878 -4.067 1.00 25.82 O ATOM 0 H ASP A 52 1.211 -9.363 -1.513 1.00 12.71 H new ATOM 0 HA ASP A 52 0.415 -7.147 -2.901 1.00 16.56 H new ATOM 0 HB2 ASP A 52 1.393 -9.995 -3.584 1.00 21.05 H new ATOM 0 HB3 ASP A 52 1.312 -8.739 -4.804 1.00 21.05 H new ATOM 840 N GLY A 53 -1.311 -9.813 -3.710 1.00 15.00 N ATOM 841 CA GLY A 53 -2.398 -10.438 -4.397 1.00 11.77 C ATOM 842 C GLY A 53 -3.711 -10.363 -3.697 1.00 11.10 C ATOM 843 O GLY A 53 -4.726 -10.832 -4.210 1.00 11.25 O ATOM 0 H GLY A 53 -0.762 -10.508 -3.204 1.00 15.00 H new ATOM 0 HA2 GLY A 53 -2.500 -9.977 -5.380 1.00 11.77 H new ATOM 0 HA3 GLY A 53 -2.150 -11.487 -4.561 1.00 11.77 H new ATOM 847 N ARG A 54 -3.749 -9.598 -2.591 1.00 8.53 N ATOM 848 CA ARG A 54 -4.963 -9.383 -1.866 1.00 9.05 C ATOM 849 C ARG A 54 -5.398 -7.979 -2.111 1.00 8.96 C ATOM 850 O ARG A 54 -4.703 -7.259 -2.827 1.00 11.60 O ATOM 851 CB ARG A 54 -4.800 -9.619 -0.354 1.00 7.97 C ATOM 852 CG ARG A 54 -4.803 -11.082 0.092 1.00 9.62 C ATOM 853 CD ARG A 54 -6.061 -11.865 -0.287 1.00 12.20 C ATOM 854 NE ARG A 54 -5.919 -13.331 -0.056 1.00 18.23 N ATOM 855 CZ ARG A 54 -6.353 -13.936 1.088 1.00 22.08 C ATOM 856 NH1 ARG A 54 -6.928 -13.329 2.167 1.00 23.38 N ATOM 857 NH2 ARG A 54 -6.084 -15.268 1.219 1.00 25.50 N ATOM 0 H ARG A 54 -2.935 -9.126 -2.197 1.00 8.53 H new ATOM 0 HA ARG A 54 -5.707 -10.099 -2.215 1.00 9.05 H new ATOM 0 HB2 ARG A 54 -3.864 -9.162 -0.032 1.00 7.97 H new ATOM 0 HB3 ARG A 54 -5.604 -9.098 0.165 1.00 7.97 H new ATOM 0 HG2 ARG A 54 -3.937 -11.581 -0.342 1.00 9.62 H new ATOM 0 HG3 ARG A 54 -4.682 -11.117 1.175 1.00 9.62 H new ATOM 0 HD2 ARG A 54 -6.905 -11.490 0.292 1.00 12.20 H new ATOM 0 HD3 ARG A 54 -6.291 -11.688 -1.338 1.00 12.20 H new ATOM 0 HE ARG A 54 -5.482 -13.903 -0.779 1.00 18.23 H new ATOM 0 HH11 ARG A 54 -7.071 -12.319 2.168 1.00 23.38 H new ATOM 0 HH12 ARG A 54 -7.215 -13.885 2.972 1.00 23.38 H new ATOM 0 HH21 ARG A 54 -5.581 -15.762 0.482 1.00 25.50 H new ATOM 0 HH22 ARG A 54 -6.386 -15.769 2.054 1.00 25.50 H new ATOM 871 N THR A 55 -6.623 -7.634 -1.678 1.00 9.05 N ATOM 872 CA THR A 55 -7.272 -6.380 -1.904 1.00 9.03 C ATOM 873 C THR A 55 -7.431 -5.505 -0.708 1.00 8.15 C ATOM 874 O THR A 55 -7.361 -5.870 0.464 1.00 5.91 O ATOM 875 CB THR A 55 -8.551 -6.488 -2.680 1.00 11.15 C ATOM 876 OG1 THR A 55 -9.539 -7.189 -1.939 1.00 11.95 O ATOM 877 CG2 THR A 55 -8.429 -7.315 -3.971 1.00 11.71 C ATOM 0 H THR A 55 -7.199 -8.276 -1.133 1.00 9.05 H new ATOM 0 HA THR A 55 -6.550 -5.863 -2.537 1.00 9.03 H new ATOM 0 HB THR A 55 -8.807 -5.451 -2.896 1.00 11.15 H new ATOM 0 HG1 THR A 55 -10.389 -6.703 -1.986 1.00 11.95 H new ATOM 0 HG21 THR A 55 -9.395 -7.347 -4.475 1.00 11.71 H new ATOM 0 HG22 THR A 55 -7.691 -6.856 -4.629 1.00 11.71 H new ATOM 0 HG23 THR A 55 -8.115 -8.329 -3.725 1.00 11.71 H new ATOM 885 N LEU A 56 -7.895 -4.267 -0.957 1.00 6.91 N ATOM 886 CA LEU A 56 -8.455 -3.373 0.009 1.00 8.29 C ATOM 887 C LEU A 56 -9.653 -3.933 0.694 1.00 8.05 C ATOM 888 O LEU A 56 -9.733 -3.971 1.921 1.00 10.17 O ATOM 889 CB LEU A 56 -8.764 -2.053 -0.718 1.00 6.60 C ATOM 890 CG LEU A 56 -7.502 -1.576 -1.455 1.00 7.73 C ATOM 891 CD1 LEU A 56 -7.969 -0.587 -2.536 1.00 8.64 C ATOM 892 CD2 LEU A 56 -6.374 -0.964 -0.607 1.00 9.85 C ATOM 0 H LEU A 56 -7.877 -3.865 -1.894 1.00 6.91 H new ATOM 0 HA LEU A 56 -7.738 -3.206 0.813 1.00 8.29 H new ATOM 0 HB2 LEU A 56 -9.581 -2.196 -1.425 1.00 6.60 H new ATOM 0 HB3 LEU A 56 -9.090 -1.298 -0.003 1.00 6.60 H new ATOM 0 HG LEU A 56 -7.024 -2.470 -1.856 1.00 7.73 H new ATOM 0 HD11 LEU A 56 -7.105 -0.218 -3.089 1.00 8.64 H new ATOM 0 HD12 LEU A 56 -8.650 -1.092 -3.221 1.00 8.64 H new ATOM 0 HD13 LEU A 56 -8.483 0.251 -2.065 1.00 8.64 H new ATOM 0 HD21 LEU A 56 -5.548 -0.672 -1.256 1.00 9.85 H new ATOM 0 HD22 LEU A 56 -6.750 -0.086 -0.081 1.00 9.85 H new ATOM 0 HD23 LEU A 56 -6.024 -1.699 0.118 1.00 9.85 H new ATOM 904 N SER A 57 -10.576 -4.464 -0.128 1.00 8.92 N ATOM 905 CA SER A 57 -11.705 -5.165 0.400 1.00 9.00 C ATOM 906 C SER A 57 -11.584 -6.364 1.276 1.00 9.44 C ATOM 907 O SER A 57 -12.525 -6.728 1.979 1.00 10.91 O ATOM 908 CB SER A 57 -12.733 -5.455 -0.707 1.00 10.32 C ATOM 909 OG SER A 57 -12.160 -6.067 -1.853 1.00 13.59 O ATOM 0 H SER A 57 -10.542 -4.409 -1.146 1.00 8.92 H new ATOM 0 HA SER A 57 -12.004 -4.422 1.140 1.00 9.00 H new ATOM 0 HB2 SER A 57 -13.514 -6.103 -0.309 1.00 10.32 H new ATOM 0 HB3 SER A 57 -13.213 -4.522 -1.002 1.00 10.32 H new ATOM 0 HG SER A 57 -11.725 -5.384 -2.405 1.00 13.59 H new ATOM 915 N ASP A 58 -10.470 -7.117 1.246 1.00 9.11 N ATOM 916 CA ASP A 58 -10.165 -8.258 2.053 1.00 7.91 C ATOM 917 C ASP A 58 -9.822 -7.851 3.445 1.00 9.12 C ATOM 918 O ASP A 58 -10.353 -8.340 4.441 1.00 8.61 O ATOM 919 CB ASP A 58 -9.236 -9.258 1.345 1.00 8.41 C ATOM 920 CG ASP A 58 -9.179 -10.599 2.063 1.00 11.50 C ATOM 921 OD1 ASP A 58 -10.162 -11.350 1.823 1.00 10.05 O ATOM 922 OD2 ASP A 58 -8.113 -10.900 2.665 1.00 11.70 O ATOM 0 H ASP A 58 -9.713 -6.906 0.595 1.00 9.11 H new ATOM 0 HA ASP A 58 -11.061 -8.865 2.184 1.00 7.91 H new ATOM 0 HB2 ASP A 58 -9.581 -9.410 0.322 1.00 8.41 H new ATOM 0 HB3 ASP A 58 -8.232 -8.838 1.284 1.00 8.41 H new ATOM 927 N TYR A 59 -8.898 -6.884 3.584 1.00 7.97 N ATOM 928 CA TYR A 59 -8.511 -6.372 4.862 1.00 8.45 C ATOM 929 C TYR A 59 -9.495 -5.482 5.539 1.00 10.98 C ATOM 930 O TYR A 59 -9.502 -5.335 6.760 1.00 12.95 O ATOM 931 CB TYR A 59 -7.161 -5.642 4.768 1.00 7.94 C ATOM 932 CG TYR A 59 -6.085 -6.582 4.345 1.00 6.91 C ATOM 933 CD1 TYR A 59 -5.629 -7.565 5.191 1.00 6.98 C ATOM 934 CD2 TYR A 59 -5.685 -6.549 3.030 1.00 4.59 C ATOM 935 CE1 TYR A 59 -4.645 -8.432 4.778 1.00 6.52 C ATOM 936 CE2 TYR A 59 -4.812 -7.524 2.606 1.00 5.39 C ATOM 937 CZ TYR A 59 -4.214 -8.408 3.473 1.00 6.76 C ATOM 938 OH TYR A 59 -3.231 -9.330 3.054 1.00 7.63 O ATOM 0 H TYR A 59 -8.412 -6.451 2.798 1.00 7.97 H new ATOM 0 HA TYR A 59 -8.445 -7.263 5.486 1.00 8.45 H new ATOM 0 HB2 TYR A 59 -7.235 -4.820 4.055 1.00 7.94 H new ATOM 0 HB3 TYR A 59 -6.910 -5.204 5.734 1.00 7.94 H new ATOM 0 HD1 TYR A 59 -6.045 -7.657 6.183 1.00 6.98 H new ATOM 0 HD2 TYR A 59 -6.043 -5.786 2.355 1.00 4.59 H new ATOM 0 HE1 TYR A 59 -4.211 -9.131 5.478 1.00 6.52 H new ATOM 0 HE2 TYR A 59 -4.588 -7.598 1.552 1.00 5.39 H new ATOM 0 HH TYR A 59 -3.203 -9.356 2.075 1.00 7.63 H new ATOM 948 N ASN A 60 -10.395 -4.904 4.723 1.00 12.38 N ATOM 949 CA ASN A 60 -11.418 -3.957 5.043 1.00 13.94 C ATOM 950 C ASN A 60 -10.933 -2.553 5.154 1.00 14.16 C ATOM 951 O ASN A 60 -11.172 -1.738 6.044 1.00 14.26 O ATOM 952 CB ASN A 60 -12.382 -4.259 6.203 1.00 19.23 C ATOM 953 CG ASN A 60 -13.328 -5.343 5.703 1.00 22.65 C ATOM 954 OD1 ASN A 60 -13.989 -5.111 4.692 1.00 25.45 O ATOM 955 ND2 ASN A 60 -13.525 -6.464 6.447 1.00 24.09 N ATOM 0 H ASN A 60 -10.404 -5.128 3.728 1.00 12.38 H new ATOM 0 HA ASN A 60 -12.030 -4.081 4.149 1.00 13.94 H new ATOM 0 HB2 ASN A 60 -11.836 -4.596 7.084 1.00 19.23 H new ATOM 0 HB3 ASN A 60 -12.934 -3.365 6.492 1.00 19.23 H new ATOM 0 HD21 ASN A 60 -14.237 -7.140 6.171 1.00 24.09 H new ATOM 0 HD22 ASN A 60 -12.961 -6.629 7.281 1.00 24.09 H new ATOM 962 N ILE A 61 -10.152 -2.167 4.129 1.00 11.08 N ATOM 963 CA ILE A 61 -9.744 -0.820 3.876 1.00 11.78 C ATOM 964 C ILE A 61 -10.884 -0.094 3.249 1.00 13.74 C ATOM 965 O ILE A 61 -11.450 -0.636 2.301 1.00 14.60 O ATOM 966 CB ILE A 61 -8.490 -0.759 3.056 1.00 11.80 C ATOM 967 CG1 ILE A 61 -7.340 -1.454 3.806 1.00 11.56 C ATOM 968 CG2 ILE A 61 -8.061 0.704 2.855 1.00 13.29 C ATOM 969 CD1 ILE A 61 -6.100 -1.534 2.917 1.00 11.42 C ATOM 0 H ILE A 61 -9.787 -2.828 3.443 1.00 11.08 H new ATOM 0 HA ILE A 61 -9.490 -0.328 4.815 1.00 11.78 H new ATOM 0 HB ILE A 61 -8.691 -1.244 2.101 1.00 11.80 H new ATOM 0 HG12 ILE A 61 -7.107 -0.905 4.718 1.00 11.56 H new ATOM 0 HG13 ILE A 61 -7.646 -2.456 4.107 1.00 11.56 H new ATOM 0 HG21 ILE A 61 -7.149 0.737 2.258 1.00 13.29 H new ATOM 0 HG22 ILE A 61 -8.852 1.248 2.339 1.00 13.29 H new ATOM 0 HG23 ILE A 61 -7.877 1.166 3.825 1.00 13.29 H new ATOM 0 HD11 ILE A 61 -5.294 -2.028 3.460 1.00 11.42 H new ATOM 0 HD12 ILE A 61 -6.333 -2.103 2.017 1.00 11.42 H new ATOM 0 HD13 ILE A 61 -5.786 -0.528 2.639 1.00 11.42 H new ATOM 981 N GLN A 62 -11.160 1.135 3.719 1.00 13.97 N ATOM 982 CA GLN A 62 -12.163 2.015 3.205 1.00 15.52 C ATOM 983 C GLN A 62 -11.507 3.280 2.771 1.00 13.94 C ATOM 984 O GLN A 62 -10.291 3.398 2.625 1.00 12.15 O ATOM 985 CB GLN A 62 -13.337 2.085 4.196 1.00 19.53 C ATOM 986 CG GLN A 62 -14.157 0.795 4.277 1.00 26.38 C ATOM 987 CD GLN A 62 -15.344 0.800 5.229 1.00 30.61 C ATOM 988 OE1 GLN A 62 -16.516 0.770 4.856 1.00 33.23 O ATOM 989 NE2 GLN A 62 -15.002 0.770 6.545 1.00 32.71 N ATOM 0 H GLN A 62 -10.652 1.538 4.506 1.00 13.97 H new ATOM 0 HA GLN A 62 -12.646 1.658 2.295 1.00 15.52 H new ATOM 0 HB2 GLN A 62 -12.950 2.321 5.187 1.00 19.53 H new ATOM 0 HB3 GLN A 62 -13.995 2.905 3.908 1.00 19.53 H new ATOM 0 HG2 GLN A 62 -14.523 0.561 3.277 1.00 26.38 H new ATOM 0 HG3 GLN A 62 -13.489 -0.015 4.570 1.00 26.38 H new ATOM 0 HE21 GLN A 62 -14.019 0.796 6.817 1.00 32.71 H new ATOM 0 HE22 GLN A 62 -15.728 0.721 7.260 1.00 32.71 H new ATOM 998 N LYS A 63 -12.335 4.338 2.708 1.00 11.73 N ATOM 999 CA LYS A 63 -11.828 5.658 2.499 1.00 11.97 C ATOM 1000 C LYS A 63 -11.235 6.263 3.724 1.00 10.41 C ATOM 1001 O LYS A 63 -11.476 5.958 4.891 1.00 9.59 O ATOM 1002 CB LYS A 63 -12.914 6.583 1.924 1.00 13.73 C ATOM 1003 CG LYS A 63 -14.053 6.878 2.902 1.00 16.98 C ATOM 1004 CD LYS A 63 -15.372 7.375 2.307 1.00 20.19 C ATOM 1005 CE LYS A 63 -15.288 8.812 1.789 1.00 23.42 C ATOM 1006 NZ LYS A 63 -15.487 9.715 2.945 1.00 25.97 N ATOM 0 H LYS A 63 -13.349 4.280 2.801 1.00 11.73 H new ATOM 0 HA LYS A 63 -11.020 5.555 1.774 1.00 11.97 H new ATOM 0 HB2 LYS A 63 -12.454 7.524 1.621 1.00 13.73 H new ATOM 0 HB3 LYS A 63 -13.328 6.127 1.025 1.00 13.73 H new ATOM 0 HG2 LYS A 63 -14.258 5.968 3.466 1.00 16.98 H new ATOM 0 HG3 LYS A 63 -13.702 7.623 3.615 1.00 16.98 H new ATOM 0 HD2 LYS A 63 -15.667 6.716 1.490 1.00 20.19 H new ATOM 0 HD3 LYS A 63 -16.153 7.312 3.065 1.00 20.19 H new ATOM 0 HE2 LYS A 63 -14.320 8.995 1.322 1.00 23.42 H new ATOM 0 HE3 LYS A 63 -16.048 8.990 1.028 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 -15.469 10.703 2.621 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 -16.405 9.513 3.390 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 -14.726 9.565 3.638 1.00 25.97 H new ATOM 1020 N GLU A 64 -10.374 7.266 3.476 1.00 10.04 N ATOM 1021 CA GLU A 64 -9.842 8.165 4.453 1.00 10.94 C ATOM 1022 C GLU A 64 -8.991 7.405 5.411 1.00 9.74 C ATOM 1023 O GLU A 64 -8.641 7.960 6.451 1.00 9.42 O ATOM 1024 CB GLU A 64 -10.931 9.012 5.131 1.00 18.31 C ATOM 1025 CG GLU A 64 -11.666 9.908 4.132 1.00 24.16 C ATOM 1026 CD GLU A 64 -12.780 10.649 4.858 1.00 29.00 C ATOM 1027 OE1 GLU A 64 -13.857 10.087 5.191 1.00 32.61 O ATOM 1028 OE2 GLU A 64 -12.682 11.899 4.988 1.00 31.72 O ATOM 0 H GLU A 64 -10.029 7.461 2.536 1.00 10.04 H new ATOM 0 HA GLU A 64 -9.208 8.897 3.953 1.00 10.94 H new ATOM 0 HB2 GLU A 64 -11.647 8.354 5.623 1.00 18.31 H new ATOM 0 HB3 GLU A 64 -10.479 9.629 5.907 1.00 18.31 H new ATOM 0 HG2 GLU A 64 -10.972 10.618 3.682 1.00 24.16 H new ATOM 0 HG3 GLU A 64 -12.079 9.308 3.321 1.00 24.16 H new ATOM 1035 N SER A 65 -8.410 6.243 5.064 1.00 6.85 N ATOM 1036 CA SER A 65 -7.752 5.354 5.970 1.00 6.90 C ATOM 1037 C SER A 65 -6.304 5.694 6.041 1.00 4.72 C ATOM 1038 O SER A 65 -5.724 6.034 5.011 1.00 3.91 O ATOM 1039 CB SER A 65 -7.963 3.920 5.453 1.00 7.28 C ATOM 1040 OG SER A 65 -9.264 3.540 5.877 1.00 10.56 O ATOM 0 H SER A 65 -8.399 5.906 4.101 1.00 6.85 H new ATOM 0 HA SER A 65 -8.161 5.443 6.976 1.00 6.90 H new ATOM 0 HB2 SER A 65 -7.879 3.880 4.367 1.00 7.28 H new ATOM 0 HB3 SER A 65 -7.208 3.245 5.856 1.00 7.28 H new ATOM 0 HG SER A 65 -9.395 2.583 5.714 1.00 10.56 H new ATOM 1046 N THR A 66 -5.605 5.502 7.174 1.00 4.48 N ATOM 1047 CA THR A 66 -4.190 5.698 7.236 1.00 3.80 C ATOM 1048 C THR A 66 -3.511 4.371 7.216 1.00 4.60 C ATOM 1049 O THR A 66 -3.723 3.538 8.095 1.00 5.33 O ATOM 1050 CB THR A 66 -3.826 6.362 8.531 1.00 2.85 C ATOM 1051 OG1 THR A 66 -4.272 7.710 8.529 1.00 2.15 O ATOM 1052 CG2 THR A 66 -2.304 6.391 8.756 1.00 3.40 C ATOM 0 H THR A 66 -6.025 5.208 8.056 1.00 4.48 H new ATOM 0 HA THR A 66 -3.884 6.312 6.389 1.00 3.80 H new ATOM 0 HB THR A 66 -4.302 5.783 9.322 1.00 2.85 H new ATOM 0 HG1 THR A 66 -4.268 8.057 9.445 1.00 2.15 H new ATOM 0 HG21 THR A 66 -2.086 6.881 9.705 1.00 3.40 H new ATOM 0 HG22 THR A 66 -1.920 5.371 8.777 1.00 3.40 H new ATOM 0 HG23 THR A 66 -1.827 6.942 7.945 1.00 3.40 H new ATOM 1060 N LEU A 67 -2.648 4.150 6.208 1.00 4.17 N ATOM 1061 CA LEU A 67 -1.797 3.013 6.045 1.00 3.85 C ATOM 1062 C LEU A 67 -0.440 3.572 6.305 1.00 3.80 C ATOM 1063 O LEU A 67 -0.115 4.732 6.060 1.00 5.54 O ATOM 1064 CB LEU A 67 -1.859 2.419 4.627 1.00 7.18 C ATOM 1065 CG LEU A 67 -3.052 1.491 4.342 1.00 9.67 C ATOM 1066 CD1 LEU A 67 -4.441 2.146 4.277 1.00 11.66 C ATOM 1067 CD2 LEU A 67 -2.734 0.836 2.987 1.00 8.12 C ATOM 0 H LEU A 67 -2.538 4.821 5.448 1.00 4.17 H new ATOM 0 HA LEU A 67 -2.084 2.195 6.706 1.00 3.85 H new ATOM 0 HB2 LEU A 67 -1.882 3.240 3.910 1.00 7.18 H new ATOM 0 HB3 LEU A 67 -0.939 1.863 4.446 1.00 7.18 H new ATOM 0 HG LEU A 67 -3.142 0.803 5.183 1.00 9.67 H new ATOM 0 HD11 LEU A 67 -5.193 1.385 4.070 1.00 11.66 H new ATOM 0 HD12 LEU A 67 -4.662 2.625 5.231 1.00 11.66 H new ATOM 0 HD13 LEU A 67 -4.454 2.894 3.484 1.00 11.66 H new ATOM 0 HD21 LEU A 67 -3.541 0.157 2.713 1.00 8.12 H new ATOM 0 HD22 LEU A 67 -2.635 1.608 2.224 1.00 8.12 H new ATOM 0 HD23 LEU A 67 -1.801 0.278 3.063 1.00 8.12 H new ATOM 1079 N HIS A 68 0.561 2.735 6.631 1.00 2.94 N ATOM 1080 CA HIS A 68 1.907 3.141 6.892 1.00 4.17 C ATOM 1081 C HIS A 68 2.743 2.381 5.921 1.00 5.32 C ATOM 1082 O HIS A 68 2.436 1.216 5.672 1.00 7.70 O ATOM 1083 CB HIS A 68 2.432 2.725 8.277 1.00 5.57 C ATOM 1084 CG HIS A 68 1.624 3.444 9.316 1.00 9.95 C ATOM 1085 ND1 HIS A 68 0.290 3.465 9.669 1.00 13.74 N ATOM 1086 CD2 HIS A 68 2.265 4.172 10.268 1.00 12.79 C ATOM 1087 CE1 HIS A 68 0.186 4.295 10.741 1.00 14.75 C ATOM 1088 NE2 HIS A 68 1.361 4.748 11.137 1.00 16.30 N ATOM 0 H HIS A 68 0.425 1.728 6.717 1.00 2.94 H new ATOM 0 HA HIS A 68 1.947 4.228 6.825 1.00 4.17 H new ATOM 0 HB2 HIS A 68 2.347 1.646 8.408 1.00 5.57 H new ATOM 0 HB3 HIS A 68 3.488 2.976 8.375 1.00 5.57 H new ATOM 0 HD2 HIS A 68 3.337 4.284 10.335 1.00 12.79 H new ATOM 0 HE1 HIS A 68 -0.750 4.554 11.214 1.00 14.75 H new ATOM 0 HE2 HIS A 68 1.557 5.382 11.912 1.00 16.30 H new ATOM 1096 N LEU A 69 3.659 3.156 5.313 1.00 5.29 N ATOM 1097 CA LEU A 69 4.716 2.567 4.550 1.00 3.97 C ATOM 1098 C LEU A 69 5.914 2.592 5.436 1.00 5.07 C ATOM 1099 O LEU A 69 6.290 3.547 6.115 1.00 4.34 O ATOM 1100 CB LEU A 69 4.928 3.330 3.231 1.00 6.08 C ATOM 1101 CG LEU A 69 6.297 3.167 2.549 1.00 7.37 C ATOM 1102 CD1 LEU A 69 6.396 1.821 1.812 1.00 9.96 C ATOM 1103 CD2 LEU A 69 6.432 4.343 1.566 1.00 6.87 C ATOM 0 H LEU A 69 3.669 4.175 5.348 1.00 5.29 H new ATOM 0 HA LEU A 69 4.491 1.543 4.250 1.00 3.97 H new ATOM 0 HB2 LEU A 69 4.158 3.013 2.528 1.00 6.08 H new ATOM 0 HB3 LEU A 69 4.768 4.391 3.423 1.00 6.08 H new ATOM 0 HG LEU A 69 7.101 3.172 3.285 1.00 7.37 H new ATOM 0 HD11 LEU A 69 7.375 1.736 1.340 1.00 9.96 H new ATOM 0 HD12 LEU A 69 6.264 1.006 2.524 1.00 9.96 H new ATOM 0 HD13 LEU A 69 5.620 1.766 1.049 1.00 9.96 H new ATOM 0 HD21 LEU A 69 7.390 4.278 1.051 1.00 6.87 H new ATOM 0 HD22 LEU A 69 5.624 4.301 0.836 1.00 6.87 H new ATOM 0 HD23 LEU A 69 6.378 5.284 2.114 1.00 6.87 H new ATOM 1115 N VAL A 70 6.543 1.406 5.522 1.00 4.29 N ATOM 1116 CA VAL A 70 7.765 1.229 6.243 1.00 6.26 C ATOM 1117 C VAL A 70 8.623 0.554 5.229 1.00 9.22 C ATOM 1118 O VAL A 70 8.205 0.119 4.157 1.00 9.36 O ATOM 1119 CB VAL A 70 7.679 0.484 7.543 1.00 8.69 C ATOM 1120 CG1 VAL A 70 6.893 1.361 8.532 1.00 9.76 C ATOM 1121 CG2 VAL A 70 7.001 -0.890 7.412 1.00 8.54 C ATOM 0 H VAL A 70 6.196 0.554 5.082 1.00 4.29 H new ATOM 0 HA VAL A 70 8.152 2.180 6.610 1.00 6.26 H new ATOM 0 HB VAL A 70 8.693 0.288 7.892 1.00 8.69 H new ATOM 0 HG11 VAL A 70 6.812 0.847 9.490 1.00 9.76 H new ATOM 0 HG12 VAL A 70 7.414 2.308 8.672 1.00 9.76 H new ATOM 0 HG13 VAL A 70 5.895 1.550 8.137 1.00 9.76 H new ATOM 0 HG21 VAL A 70 6.971 -1.376 8.387 1.00 8.54 H new ATOM 0 HG22 VAL A 70 5.985 -0.760 7.040 1.00 8.54 H new ATOM 0 HG23 VAL A 70 7.566 -1.510 6.715 1.00 8.54 H new ATOM 1131 N LEU A 71 9.927 0.479 5.548 1.00 12.71 N ATOM 1132 CA LEU A 71 10.934 -0.056 4.684 1.00 16.06 C ATOM 1133 C LEU A 71 11.202 -1.519 4.767 1.00 18.09 C ATOM 1134 O LEU A 71 11.416 -2.029 5.865 1.00 19.26 O ATOM 1135 CB LEU A 71 12.219 0.740 4.966 1.00 17.10 C ATOM 1136 CG LEU A 71 13.440 0.288 4.148 1.00 19.37 C ATOM 1137 CD1 LEU A 71 13.254 0.384 2.624 1.00 19.57 C ATOM 1138 CD2 LEU A 71 14.682 1.091 4.569 1.00 17.51 C ATOM 0 H LEU A 71 10.295 0.803 6.442 1.00 12.71 H new ATOM 0 HA LEU A 71 10.558 0.053 3.667 1.00 16.06 H new ATOM 0 HB2 LEU A 71 12.031 1.794 4.762 1.00 17.10 H new ATOM 0 HB3 LEU A 71 12.457 0.658 6.027 1.00 17.10 H new ATOM 0 HG LEU A 71 13.569 -0.771 4.371 1.00 19.37 H new ATOM 0 HD11 LEU A 71 14.162 0.046 2.125 1.00 19.57 H new ATOM 0 HD12 LEU A 71 12.417 -0.244 2.319 1.00 19.57 H new ATOM 0 HD13 LEU A 71 13.051 1.418 2.347 1.00 19.57 H new ATOM 0 HD21 LEU A 71 15.542 0.764 3.984 1.00 17.51 H new ATOM 0 HD22 LEU A 71 14.506 2.152 4.393 1.00 17.51 H new ATOM 0 HD23 LEU A 71 14.880 0.927 5.628 1.00 17.51 H new ATOM 1150 N ARG A 72 11.147 -2.249 3.638 1.00 21.47 N ATOM 1151 CA ARG A 72 11.205 -3.677 3.638 1.00 25.83 C ATOM 1152 C ARG A 72 12.593 -4.217 3.593 1.00 27.74 C ATOM 1153 O ARG A 72 13.425 -3.797 2.791 1.00 30.65 O ATOM 1154 CB ARG A 72 10.402 -4.272 2.468 1.00 28.49 C ATOM 1155 CG ARG A 72 10.338 -5.789 2.651 1.00 31.79 C ATOM 1156 CD ARG A 72 9.174 -6.341 1.826 1.00 34.05 C ATOM 1157 NE ARG A 72 8.959 -7.758 2.234 1.00 35.08 N ATOM 1158 CZ ARG A 72 7.982 -8.578 1.750 1.00 34.67 C ATOM 1159 NH1 ARG A 72 7.010 -8.202 0.869 1.00 35.02 N ATOM 1160 NH2 ARG A 72 7.977 -9.917 2.015 1.00 34.97 N ATOM 0 H ARG A 72 11.061 -1.839 2.708 1.00 21.47 H new ATOM 0 HA ARG A 72 10.762 -3.977 4.587 1.00 25.83 H new ATOM 0 HB2 ARG A 72 9.397 -3.850 2.444 1.00 28.49 H new ATOM 0 HB3 ARG A 72 10.875 -4.024 1.518 1.00 28.49 H new ATOM 0 HG2 ARG A 72 11.275 -6.246 2.333 1.00 31.79 H new ATOM 0 HG3 ARG A 72 10.204 -6.036 3.704 1.00 31.79 H new ATOM 0 HD2 ARG A 72 8.272 -5.753 1.997 1.00 34.05 H new ATOM 0 HD3 ARG A 72 9.398 -6.280 0.761 1.00 34.05 H new ATOM 0 HE ARG A 72 9.594 -8.146 2.932 1.00 35.08 H new ATOM 0 HH11 ARG A 72 6.979 -7.243 0.523 1.00 35.02 H new ATOM 0 HH12 ARG A 72 6.315 -8.880 0.556 1.00 35.02 H new ATOM 0 HH21 ARG A 72 8.716 -10.326 2.587 1.00 34.97 H new ATOM 0 HH22 ARG A 72 7.235 -10.508 1.641 1.00 34.97 H new ATOM 1174 N LEU A 73 12.863 -5.245 4.417 1.00 28.93 N ATOM 1175 CA LEU A 73 14.065 -6.014 4.513 1.00 30.76 C ATOM 1176 C LEU A 73 13.729 -7.372 4.000 1.00 32.18 C ATOM 1177 O LEU A 73 12.720 -8.003 4.310 1.00 32.31 O ATOM 1178 CB LEU A 73 14.680 -6.085 5.921 1.00 30.53 C ATOM 1179 CG LEU A 73 15.138 -4.693 6.387 1.00 30.16 C ATOM 1180 CD1 LEU A 73 15.409 -4.902 7.886 1.00 29.11 C ATOM 1181 CD2 LEU A 73 16.507 -4.347 5.777 1.00 29.57 C ATOM 0 H LEU A 73 12.164 -5.569 5.085 1.00 28.93 H new ATOM 0 HA LEU A 73 14.842 -5.524 3.925 1.00 30.76 H new ATOM 0 HB2 LEU A 73 13.948 -6.486 6.623 1.00 30.53 H new ATOM 0 HB3 LEU A 73 15.528 -6.770 5.918 1.00 30.53 H new ATOM 0 HG LEU A 73 14.412 -3.922 6.127 1.00 30.16 H new ATOM 0 HD11 LEU A 73 15.745 -3.965 8.329 1.00 29.11 H new ATOM 0 HD12 LEU A 73 14.493 -5.229 8.379 1.00 29.11 H new ATOM 0 HD13 LEU A 73 16.181 -5.661 8.014 1.00 29.11 H new ATOM 0 HD21 LEU A 73 16.817 -3.359 6.116 1.00 29.57 H new ATOM 0 HD22 LEU A 73 17.243 -5.087 6.092 1.00 29.57 H new ATOM 0 HD23 LEU A 73 16.432 -4.350 4.690 1.00 29.57 H new ATOM 1193 N ARG A 74 14.628 -7.888 3.144 1.00 33.82 N ATOM 1194 CA ARG A 74 14.620 -9.214 2.609 1.00 35.33 C ATOM 1195 C ARG A 74 15.212 -10.274 3.474 1.00 36.22 C ATOM 1196 O ARG A 74 15.939 -10.062 4.442 1.00 36.70 O ATOM 1197 CB ARG A 74 15.392 -9.249 1.280 1.00 36.91 C ATOM 1198 CG ARG A 74 16.913 -9.315 1.431 1.00 38.62 C ATOM 1199 CD ARG A 74 17.616 -9.819 0.169 1.00 39.75 C ATOM 1200 NE ARG A 74 17.319 -8.780 -0.856 1.00 41.13 N ATOM 1201 CZ ARG A 74 18.112 -8.559 -1.945 1.00 41.91 C ATOM 1202 NH1 ARG A 74 19.226 -9.307 -2.194 1.00 42.75 N ATOM 1203 NH2 ARG A 74 17.841 -7.464 -2.715 1.00 41.93 N ATOM 0 H ARG A 74 15.416 -7.339 2.802 1.00 33.82 H new ATOM 0 HA ARG A 74 13.559 -9.441 2.504 1.00 35.33 H new ATOM 0 HB2 ARG A 74 15.059 -10.112 0.704 1.00 36.91 H new ATOM 0 HB3 ARG A 74 15.135 -8.361 0.702 1.00 36.91 H new ATOM 0 HG2 ARG A 74 17.292 -8.324 1.680 1.00 38.62 H new ATOM 0 HG3 ARG A 74 17.162 -9.970 2.266 1.00 38.62 H new ATOM 0 HD2 ARG A 74 18.689 -9.927 0.327 1.00 39.75 H new ATOM 0 HD3 ARG A 74 17.239 -10.796 -0.134 1.00 39.75 H new ATOM 0 HE ARG A 74 16.484 -8.207 -0.739 1.00 41.13 H new ATOM 0 HH11 ARG A 74 19.489 -10.059 -1.556 1.00 42.75 H new ATOM 0 HH12 ARG A 74 19.796 -9.114 -3.018 1.00 42.75 H new ATOM 0 HH21 ARG A 74 17.069 -6.845 -2.468 1.00 41.93 H new ATOM 0 HH22 ARG A 74 18.411 -7.265 -3.537 1.00 41.93 H new ATOM 1217 N GLY A 75 14.844 -11.493 3.039 1.00 36.31 N ATOM 1218 CA GLY A 75 14.759 -12.567 3.980 1.00 36.07 C ATOM 1219 C GLY A 75 13.530 -13.346 3.661 1.00 36.16 C ATOM 1220 O GLY A 75 13.578 -14.365 2.974 1.00 36.26 O ATOM 0 H GLY A 75 14.613 -11.731 2.074 1.00 36.31 H new ATOM 0 HA2 GLY A 75 15.643 -13.202 3.917 1.00 36.07 H new ATOM 0 HA3 GLY A 75 14.715 -12.182 4.999 1.00 36.07 H new ATOM 1224 N GLY A 76 12.372 -12.934 4.207 1.00 36.05 N ATOM 1225 CA GLY A 76 11.134 -13.586 3.911 1.00 36.19 C ATOM 1226 C GLY A 76 10.038 -12.920 4.730 1.00 36.20 C ATOM 1227 O GLY A 76 10.314 -11.899 5.415 1.00 36.13 O ATOM 1228 OXT GLY A 76 8.957 -13.550 4.882 1.00 36.27 O ATOM 0 H GLY A 76 12.293 -12.149 4.854 1.00 36.05 H new ATOM 0 HA2 GLY A 76 10.911 -13.513 2.847 1.00 36.19 H new ATOM 0 HA3 GLY A 76 11.196 -14.647 4.151 1.00 36.19 H new TER 1232 GLY A 76