USER MOD reduce.3.24.130724 H: found=0, std=0, add=630, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 629 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 MET CE :methyl 176:sc= 0 (180deg=-0.00191) USER MOD Single : A 1 MET N :NH3+ -168:sc= 2.45 (180deg=2.32) USER MOD Single : A 2 GLN : amide:sc= -0.0252 X(o=-0.025,f=-0.015) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.531 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 130:sc= 0.66 (180deg=-0.969!) 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 -36:sc= 0.0432 USER MOD Single : A 22 THR OG1 : rot -160:sc= 0.0685 USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=-0.032) USER MOD Single : A 27 LYS NZ :NH3+ -171:sc= 2.1 (180deg=1.94) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= 0.412 K(o=0.41,f=-1.1) USER MOD Single : A 41 GLN : amide:sc= 1.5 K(o=1.5,f=-1.3) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= 0.511 K(o=0.51,f=-6.6!) USER MOD Single : A 55 THR OG1 : rot -35:sc= 1.14 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 50:sc= 0.464 USER MOD Single : A 60 ASN : amide:sc=-0.00487 X(o=-0.0049,f=-0.045) 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 61:sc= 1.49 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HE2:sc= 0.00279 X(o=0.0028,f=-0.092) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 12.906 -4.477 -4.023 1.00 0.78 N ATOM 2 CA MET A 1 12.802 -4.486 -2.547 1.00 0.70 C ATOM 3 C MET A 1 11.484 -5.029 -2.113 1.00 0.62 C ATOM 4 O MET A 1 10.407 -4.732 -2.629 1.00 0.68 O ATOM 5 CB MET A 1 13.000 -3.071 -1.979 1.00 0.75 C ATOM 6 CG MET A 1 12.762 -2.944 -0.472 1.00 0.79 C ATOM 7 SD MET A 1 12.887 -1.201 0.026 1.00 1.10 S ATOM 8 CE MET A 1 11.108 -0.846 0.098 1.00 0.84 C ATOM 0 H1 MET A 1 13.891 -4.291 -4.300 1.00 0.78 H new ATOM 0 H2 MET A 1 12.609 -5.401 -4.398 1.00 0.78 H new ATOM 0 H3 MET A 1 12.291 -3.733 -4.410 1.00 0.78 H new ATOM 0 HA MET A 1 13.590 -5.132 -2.160 1.00 0.70 H new ATOM 0 HB2 MET A 1 14.016 -2.745 -2.201 1.00 0.75 H new ATOM 0 HB3 MET A 1 12.326 -2.389 -2.498 1.00 0.75 H new ATOM 0 HG2 MET A 1 11.777 -3.335 -0.216 1.00 0.79 H new ATOM 0 HG3 MET A 1 13.494 -3.541 0.073 1.00 0.79 H new ATOM 0 HE1 MET A 1 10.954 0.171 0.459 1.00 0.84 H new ATOM 0 HE2 MET A 1 10.676 -0.946 -0.898 1.00 0.84 H new ATOM 0 HE3 MET A 1 10.624 -1.549 0.776 1.00 0.84 H new ATOM 20 N GLN A 2 11.482 -6.008 -1.191 1.00 0.59 N ATOM 21 CA GLN A 2 10.322 -6.702 -0.725 1.00 0.56 C ATOM 22 C GLN A 2 9.442 -5.985 0.241 1.00 0.50 C ATOM 23 O GLN A 2 9.858 -5.696 1.362 1.00 0.60 O ATOM 24 CB GLN A 2 10.597 -8.113 -0.178 1.00 0.71 C ATOM 25 CG GLN A 2 9.268 -8.840 0.030 1.00 1.15 C ATOM 26 CD GLN A 2 9.494 -10.342 0.125 1.00 1.30 C ATOM 27 OE1 GLN A 2 9.211 -10.921 1.174 1.00 1.87 O ATOM 28 NE2 GLN A 2 9.940 -10.957 -1.003 1.00 1.72 N ATOM 0 H GLN A 2 12.340 -6.333 -0.745 1.00 0.59 H new ATOM 0 HA GLN A 2 9.769 -6.770 -1.662 1.00 0.56 H new ATOM 0 HB2 GLN A 2 11.225 -8.670 -0.874 1.00 0.71 H new ATOM 0 HB3 GLN A 2 11.142 -8.051 0.764 1.00 0.71 H new ATOM 0 HG2 GLN A 2 8.788 -8.480 0.940 1.00 1.15 H new ATOM 0 HG3 GLN A 2 8.592 -8.619 -0.796 1.00 1.15 H new ATOM 0 HE21 GLN A 2 10.154 -10.406 -1.834 1.00 1.72 H new ATOM 0 HE22 GLN A 2 10.061 -11.970 -1.018 1.00 1.72 H new ATOM 37 N ILE A 3 8.141 -5.829 -0.061 1.00 0.44 N ATOM 38 CA ILE A 3 7.219 -5.256 0.868 1.00 0.42 C ATOM 39 C ILE A 3 5.967 -6.061 0.796 1.00 0.40 C ATOM 40 O ILE A 3 5.678 -6.680 -0.226 1.00 0.50 O ATOM 41 CB ILE A 3 6.843 -3.818 0.664 1.00 0.48 C ATOM 42 CG1 ILE A 3 6.280 -3.457 -0.720 1.00 0.55 C ATOM 43 CG2 ILE A 3 8.074 -2.934 0.927 1.00 0.61 C ATOM 44 CD1 ILE A 3 5.918 -1.989 -0.947 1.00 0.72 C ATOM 0 H ILE A 3 7.727 -6.101 -0.952 1.00 0.44 H new ATOM 0 HA ILE A 3 7.732 -5.276 1.829 1.00 0.42 H new ATOM 0 HB ILE A 3 6.030 -3.641 1.368 1.00 0.48 H new ATOM 0 HG12 ILE A 3 7.012 -3.748 -1.473 1.00 0.55 H new ATOM 0 HG13 ILE A 3 5.388 -4.059 -0.893 1.00 0.55 H new ATOM 0 HG21 ILE A 3 7.808 -1.887 0.781 1.00 0.61 H new ATOM 0 HG22 ILE A 3 8.416 -3.082 1.951 1.00 0.61 H new ATOM 0 HG23 ILE A 3 8.872 -3.206 0.236 1.00 0.61 H new ATOM 0 HD11 ILE A 3 5.533 -1.862 -1.959 1.00 0.72 H new ATOM 0 HD12 ILE A 3 5.157 -1.687 -0.228 1.00 0.72 H new ATOM 0 HD13 ILE A 3 6.806 -1.371 -0.817 1.00 0.72 H new ATOM 56 N PHE A 4 5.227 -6.090 1.920 1.00 0.37 N ATOM 57 CA PHE A 4 3.998 -6.781 2.151 1.00 0.38 C ATOM 58 C PHE A 4 2.847 -5.839 2.240 1.00 0.39 C ATOM 59 O PHE A 4 2.953 -4.718 2.735 1.00 0.60 O ATOM 60 CB PHE A 4 4.027 -7.663 3.411 1.00 0.45 C ATOM 61 CG PHE A 4 4.993 -8.778 3.210 1.00 0.51 C ATOM 62 CD1 PHE A 4 4.744 -9.821 2.348 1.00 1.16 C ATOM 63 CD2 PHE A 4 6.063 -8.930 4.060 1.00 1.30 C ATOM 64 CE1 PHE A 4 5.560 -10.924 2.279 1.00 1.23 C ATOM 65 CE2 PHE A 4 6.933 -9.991 3.974 1.00 1.40 C ATOM 66 CZ PHE A 4 6.694 -10.985 3.055 1.00 0.85 C ATOM 0 H PHE A 4 5.524 -5.575 2.749 1.00 0.37 H new ATOM 0 HA PHE A 4 3.870 -7.434 1.288 1.00 0.38 H new ATOM 0 HB2 PHE A 4 4.315 -7.069 4.278 1.00 0.45 H new ATOM 0 HB3 PHE A 4 3.032 -8.060 3.613 1.00 0.45 H new ATOM 0 HD1 PHE A 4 3.878 -9.771 1.704 1.00 1.16 H new ATOM 0 HD2 PHE A 4 6.227 -8.186 4.826 1.00 1.30 H new ATOM 0 HE1 PHE A 4 5.312 -11.741 1.617 1.00 1.23 H new ATOM 0 HE2 PHE A 4 7.796 -10.043 4.622 1.00 1.40 H new ATOM 0 HZ PHE A 4 7.389 -11.804 2.944 1.00 0.85 H new ATOM 76 N VAL A 5 1.670 -6.188 1.690 1.00 0.35 N ATOM 77 CA VAL A 5 0.481 -5.417 1.882 1.00 0.35 C ATOM 78 C VAL A 5 -0.546 -6.305 2.496 1.00 0.35 C ATOM 79 O VAL A 5 -0.723 -7.363 1.895 1.00 0.46 O ATOM 80 CB VAL A 5 -0.113 -4.768 0.667 1.00 0.44 C ATOM 81 CG1 VAL A 5 -1.217 -3.815 1.155 1.00 0.58 C ATOM 82 CG2 VAL A 5 0.963 -3.937 -0.053 1.00 0.56 C ATOM 0 H VAL A 5 1.542 -7.014 1.106 1.00 0.35 H new ATOM 0 HA VAL A 5 0.783 -4.582 2.514 1.00 0.35 H new ATOM 0 HB VAL A 5 -0.504 -5.522 -0.016 1.00 0.44 H new ATOM 0 HG11 VAL A 5 -1.676 -3.321 0.299 1.00 0.58 H new ATOM 0 HG12 VAL A 5 -1.975 -4.382 1.696 1.00 0.58 H new ATOM 0 HG13 VAL A 5 -0.784 -3.065 1.817 1.00 0.58 H new ATOM 0 HG21 VAL A 5 0.529 -3.466 -0.935 1.00 0.56 H new ATOM 0 HG22 VAL A 5 1.340 -3.167 0.621 1.00 0.56 H new ATOM 0 HG23 VAL A 5 1.784 -4.588 -0.355 1.00 0.56 H new ATOM 92 N LYS A 6 -1.249 -6.006 3.603 1.00 0.36 N ATOM 93 CA LYS A 6 -2.264 -6.932 4.000 1.00 0.39 C ATOM 94 C LYS A 6 -3.607 -6.287 4.036 1.00 0.46 C ATOM 95 O LYS A 6 -3.782 -5.183 4.549 1.00 0.53 O ATOM 96 CB LYS A 6 -1.921 -7.380 5.430 1.00 0.54 C ATOM 97 CG LYS A 6 -2.594 -8.670 5.905 1.00 1.22 C ATOM 98 CD LYS A 6 -2.074 -9.048 7.293 1.00 1.37 C ATOM 99 CE LYS A 6 -2.691 -10.281 7.957 1.00 1.93 C ATOM 100 NZ LYS A 6 -1.930 -10.526 9.202 1.00 2.09 N ATOM 0 H LYS A 6 -1.129 -5.180 4.190 1.00 0.36 H new ATOM 0 HA LYS A 6 -2.297 -7.759 3.291 1.00 0.39 H new ATOM 0 HB2 LYS A 6 -0.841 -7.509 5.501 1.00 0.54 H new ATOM 0 HB3 LYS A 6 -2.192 -6.578 6.116 1.00 0.54 H new ATOM 0 HG2 LYS A 6 -3.675 -8.536 5.936 1.00 1.22 H new ATOM 0 HG3 LYS A 6 -2.393 -9.476 5.200 1.00 1.22 H new ATOM 0 HD2 LYS A 6 -0.998 -9.206 7.220 1.00 1.37 H new ATOM 0 HD3 LYS A 6 -2.226 -8.196 7.955 1.00 1.37 H new ATOM 0 HE2 LYS A 6 -3.746 -10.114 8.176 1.00 1.93 H new ATOM 0 HE3 LYS A 6 -2.635 -11.145 7.294 1.00 1.93 H new ATOM 0 HZ1 LYS A 6 -2.318 -11.360 9.688 1.00 2.09 H new ATOM 0 HZ2 LYS A 6 -0.930 -10.694 8.970 1.00 2.09 H new ATOM 0 HZ3 LYS A 6 -2.006 -9.696 9.824 1.00 2.09 H new ATOM 114 N THR A 7 -4.630 -6.941 3.457 1.00 0.58 N ATOM 115 CA THR A 7 -5.952 -6.397 3.480 1.00 0.78 C ATOM 116 C THR A 7 -6.560 -6.446 4.840 1.00 0.94 C ATOM 117 O THR A 7 -5.994 -7.047 5.752 1.00 0.99 O ATOM 118 CB THR A 7 -6.877 -6.998 2.466 1.00 0.90 C ATOM 119 OG1 THR A 7 -7.295 -8.333 2.710 1.00 0.90 O ATOM 120 CG2 THR A 7 -6.264 -7.009 1.055 1.00 0.92 C ATOM 0 H THR A 7 -4.544 -7.837 2.978 1.00 0.58 H new ATOM 0 HA THR A 7 -5.823 -5.352 3.198 1.00 0.78 H new ATOM 0 HB THR A 7 -7.744 -6.342 2.548 1.00 0.90 H new ATOM 0 HG1 THR A 7 -7.894 -8.625 1.992 1.00 0.90 H new ATOM 0 HG21 THR A 7 -6.971 -7.454 0.355 1.00 0.92 H new ATOM 0 HG22 THR A 7 -6.042 -5.987 0.747 1.00 0.92 H new ATOM 0 HG23 THR A 7 -5.344 -7.594 1.062 1.00 0.92 H new ATOM 128 N LEU A 8 -7.766 -5.881 5.028 1.00 1.17 N ATOM 129 CA LEU A 8 -8.591 -6.017 6.189 1.00 1.39 C ATOM 130 C LEU A 8 -9.111 -7.390 6.440 1.00 1.44 C ATOM 131 O LEU A 8 -9.244 -7.813 7.588 1.00 1.60 O ATOM 132 CB LEU A 8 -9.748 -5.005 6.149 1.00 1.66 C ATOM 133 CG LEU A 8 -10.527 -4.781 7.457 1.00 2.11 C ATOM 134 CD1 LEU A 8 -9.660 -4.130 8.548 1.00 2.53 C ATOM 135 CD2 LEU A 8 -11.792 -3.933 7.241 1.00 2.43 C ATOM 0 H LEU A 8 -8.194 -5.287 4.318 1.00 1.17 H new ATOM 0 HA LEU A 8 -7.931 -5.805 7.030 1.00 1.39 H new ATOM 0 HB2 LEU A 8 -9.347 -4.045 5.825 1.00 1.66 H new ATOM 0 HB3 LEU A 8 -10.455 -5.329 5.385 1.00 1.66 H new ATOM 0 HG LEU A 8 -10.824 -5.774 7.794 1.00 2.11 H new ATOM 0 HD11 LEU A 8 -10.254 -3.993 9.451 1.00 2.53 H new ATOM 0 HD12 LEU A 8 -8.808 -4.774 8.768 1.00 2.53 H new ATOM 0 HD13 LEU A 8 -9.302 -3.162 8.199 1.00 2.53 H new ATOM 0 HD21 LEU A 8 -12.309 -3.802 8.192 1.00 2.43 H new ATOM 0 HD22 LEU A 8 -11.513 -2.958 6.842 1.00 2.43 H new ATOM 0 HD23 LEU A 8 -12.452 -4.438 6.536 1.00 2.43 H new ATOM 147 N THR A 9 -9.547 -8.076 5.369 1.00 1.41 N ATOM 148 CA THR A 9 -10.095 -9.393 5.465 1.00 1.51 C ATOM 149 C THR A 9 -9.010 -10.318 5.896 1.00 1.37 C ATOM 150 O THR A 9 -9.098 -11.033 6.894 1.00 1.62 O ATOM 151 CB THR A 9 -10.834 -9.910 4.265 1.00 1.65 C ATOM 152 OG1 THR A 9 -11.965 -9.084 4.034 1.00 1.89 O ATOM 153 CG2 THR A 9 -11.239 -11.382 4.448 1.00 2.08 C ATOM 0 H THR A 9 -9.518 -7.709 4.418 1.00 1.41 H new ATOM 0 HA THR A 9 -10.891 -9.336 6.207 1.00 1.51 H new ATOM 0 HB THR A 9 -10.180 -9.874 3.394 1.00 1.65 H new ATOM 0 HG1 THR A 9 -12.455 -9.411 3.251 1.00 1.89 H new ATOM 0 HG21 THR A 9 -11.772 -11.726 3.562 1.00 2.08 H new ATOM 0 HG22 THR A 9 -10.346 -11.990 4.593 1.00 2.08 H new ATOM 0 HG23 THR A 9 -11.887 -11.476 5.320 1.00 2.08 H new ATOM 161 N GLY A 10 -7.822 -10.253 5.270 1.00 1.18 N ATOM 162 CA GLY A 10 -6.608 -10.897 5.666 1.00 1.22 C ATOM 163 C GLY A 10 -5.862 -11.529 4.542 1.00 0.99 C ATOM 164 O GLY A 10 -5.369 -12.650 4.646 1.00 1.31 O ATOM 0 H GLY A 10 -7.702 -9.705 4.418 1.00 1.18 H new ATOM 0 HA2 GLY A 10 -5.962 -10.165 6.151 1.00 1.22 H new ATOM 0 HA3 GLY A 10 -6.839 -11.660 6.409 1.00 1.22 H new ATOM 168 N LYS A 11 -5.760 -10.840 3.391 1.00 0.73 N ATOM 169 CA LYS A 11 -5.100 -11.309 2.213 1.00 0.60 C ATOM 170 C LYS A 11 -3.723 -10.739 2.198 1.00 0.51 C ATOM 171 O LYS A 11 -3.657 -9.512 2.196 1.00 0.63 O ATOM 172 CB LYS A 11 -5.833 -10.934 0.914 1.00 0.75 C ATOM 173 CG LYS A 11 -5.489 -11.871 -0.245 1.00 0.87 C ATOM 174 CD LYS A 11 -6.435 -11.704 -1.436 1.00 1.04 C ATOM 175 CE LYS A 11 -5.818 -12.328 -2.690 1.00 1.30 C ATOM 176 NZ LYS A 11 -6.717 -12.296 -3.866 1.00 1.40 N ATOM 0 H LYS A 11 -6.159 -9.908 3.277 1.00 0.73 H new ATOM 0 HA LYS A 11 -5.084 -12.398 2.248 1.00 0.60 H new ATOM 0 HB2 LYS A 11 -6.909 -10.957 1.088 1.00 0.75 H new ATOM 0 HB3 LYS A 11 -5.576 -9.911 0.638 1.00 0.75 H new ATOM 0 HG2 LYS A 11 -4.466 -11.682 -0.569 1.00 0.87 H new ATOM 0 HG3 LYS A 11 -5.527 -12.903 0.103 1.00 0.87 H new ATOM 0 HD2 LYS A 11 -7.393 -12.177 -1.219 1.00 1.04 H new ATOM 0 HD3 LYS A 11 -6.634 -10.646 -1.607 1.00 1.04 H new ATOM 0 HE2 LYS A 11 -4.895 -11.801 -2.933 1.00 1.30 H new ATOM 0 HE3 LYS A 11 -5.548 -13.362 -2.477 1.00 1.30 H new ATOM 0 HZ1 LYS A 11 -6.206 -11.905 -4.683 1.00 1.40 H new ATOM 0 HZ2 LYS A 11 -7.035 -13.261 -4.086 1.00 1.40 H new ATOM 0 HZ3 LYS A 11 -7.542 -11.699 -3.656 1.00 1.40 H new ATOM 190 N THR A 12 -2.622 -11.512 2.243 1.00 0.49 N ATOM 191 CA THR A 12 -1.330 -10.921 2.077 1.00 0.48 C ATOM 192 C THR A 12 -0.860 -10.921 0.663 1.00 0.52 C ATOM 193 O THR A 12 -0.801 -11.954 -0.003 1.00 0.72 O ATOM 194 CB THR A 12 -0.239 -11.549 2.892 1.00 0.64 C ATOM 195 OG1 THR A 12 -0.478 -11.502 4.291 1.00 0.77 O ATOM 196 CG2 THR A 12 1.117 -10.834 2.773 1.00 0.78 C ATOM 0 H THR A 12 -2.623 -12.521 2.391 1.00 0.49 H new ATOM 0 HA THR A 12 -1.501 -9.904 2.431 1.00 0.48 H new ATOM 0 HB THR A 12 -0.224 -12.562 2.490 1.00 0.64 H new ATOM 0 HG1 THR A 12 0.267 -11.928 4.765 1.00 0.77 H new ATOM 0 HG21 THR A 12 1.854 -11.347 3.391 1.00 0.78 H new ATOM 0 HG22 THR A 12 1.444 -10.845 1.733 1.00 0.78 H new ATOM 0 HG23 THR A 12 1.015 -9.803 3.111 1.00 0.78 H new ATOM 204 N ILE A 13 -0.497 -9.722 0.174 1.00 0.48 N ATOM 205 CA ILE A 13 -0.092 -9.508 -1.180 1.00 0.55 C ATOM 206 C ILE A 13 1.343 -9.160 -0.983 1.00 0.51 C ATOM 207 O ILE A 13 1.777 -8.217 -0.323 1.00 0.56 O ATOM 208 CB ILE A 13 -0.831 -8.351 -1.787 1.00 0.69 C ATOM 209 CG1 ILE A 13 -2.299 -8.226 -1.348 1.00 1.15 C ATOM 210 CG2 ILE A 13 -0.684 -8.542 -3.306 1.00 1.13 C ATOM 211 CD1 ILE A 13 -3.006 -7.125 -2.138 1.00 1.55 C ATOM 0 H ILE A 13 -0.485 -8.873 0.740 1.00 0.48 H new ATOM 0 HA ILE A 13 -0.277 -10.351 -1.846 1.00 0.55 H new ATOM 0 HB ILE A 13 -0.406 -7.408 -1.442 1.00 0.69 H new ATOM 0 HG12 ILE A 13 -2.811 -9.176 -1.500 1.00 1.15 H new ATOM 0 HG13 ILE A 13 -2.348 -8.004 -0.282 1.00 1.15 H new ATOM 0 HG21 ILE A 13 -1.199 -7.734 -3.826 1.00 1.13 H new ATOM 0 HG22 ILE A 13 0.373 -8.531 -3.574 1.00 1.13 H new ATOM 0 HG23 ILE A 13 -1.122 -9.497 -3.597 1.00 1.13 H new ATOM 0 HD11 ILE A 13 -4.044 -7.053 -1.812 1.00 1.55 H new ATOM 0 HD12 ILE A 13 -2.504 -6.173 -1.965 1.00 1.55 H new ATOM 0 HD13 ILE A 13 -2.975 -7.363 -3.201 1.00 1.55 H new ATOM 223 N THR A 14 2.185 -9.912 -1.715 1.00 0.55 N ATOM 224 CA THR A 14 3.592 -9.662 -1.727 1.00 0.54 C ATOM 225 C THR A 14 4.001 -8.930 -2.958 1.00 0.55 C ATOM 226 O THR A 14 3.717 -9.413 -4.053 1.00 0.72 O ATOM 227 CB THR A 14 4.361 -10.949 -1.702 1.00 0.67 C ATOM 228 OG1 THR A 14 3.932 -11.874 -0.714 1.00 1.08 O ATOM 229 CG2 THR A 14 5.872 -10.714 -1.538 1.00 1.03 C ATOM 0 H THR A 14 1.890 -10.694 -2.299 1.00 0.55 H new ATOM 0 HA THR A 14 3.810 -9.064 -0.842 1.00 0.54 H new ATOM 0 HB THR A 14 4.154 -11.394 -2.675 1.00 0.67 H new ATOM 0 HG1 THR A 14 4.481 -12.684 -0.764 1.00 1.08 H new ATOM 0 HG21 THR A 14 6.390 -11.673 -1.525 1.00 1.03 H new ATOM 0 HG22 THR A 14 6.239 -10.114 -2.371 1.00 1.03 H new ATOM 0 HG23 THR A 14 6.059 -10.188 -0.602 1.00 1.03 H new ATOM 237 N LEU A 15 4.684 -7.780 -2.809 1.00 0.50 N ATOM 238 CA LEU A 15 5.077 -6.997 -3.939 1.00 0.55 C ATOM 239 C LEU A 15 6.546 -6.777 -3.829 1.00 0.52 C ATOM 240 O LEU A 15 7.206 -6.981 -2.811 1.00 0.58 O ATOM 241 CB LEU A 15 4.397 -5.618 -3.937 1.00 0.69 C ATOM 242 CG LEU A 15 2.860 -5.552 -3.908 1.00 0.76 C ATOM 243 CD1 LEU A 15 2.334 -4.108 -3.927 1.00 1.38 C ATOM 244 CD2 LEU A 15 2.267 -6.276 -5.129 1.00 1.55 C ATOM 0 H LEU A 15 4.963 -7.393 -1.907 1.00 0.50 H new ATOM 0 HA LEU A 15 4.793 -7.521 -4.852 1.00 0.55 H new ATOM 0 HB2 LEU A 15 4.768 -5.068 -3.072 1.00 0.69 H new ATOM 0 HB3 LEU A 15 4.734 -5.082 -4.824 1.00 0.69 H new ATOM 0 HG LEU A 15 2.554 -6.032 -2.978 1.00 0.76 H new ATOM 0 HD11 LEU A 15 1.244 -4.117 -3.905 1.00 1.38 H new ATOM 0 HD12 LEU A 15 2.710 -3.572 -3.055 1.00 1.38 H new ATOM 0 HD13 LEU A 15 2.675 -3.609 -4.834 1.00 1.38 H new ATOM 0 HD21 LEU A 15 1.179 -6.220 -5.092 1.00 1.55 H new ATOM 0 HD22 LEU A 15 2.625 -5.801 -6.043 1.00 1.55 H new ATOM 0 HD23 LEU A 15 2.577 -7.321 -5.118 1.00 1.55 H new ATOM 256 N GLU A 16 7.091 -6.454 -5.015 1.00 0.59 N ATOM 257 CA GLU A 16 8.440 -6.004 -5.167 1.00 0.63 C ATOM 258 C GLU A 16 8.309 -4.640 -5.753 1.00 0.65 C ATOM 259 O GLU A 16 7.507 -4.392 -6.652 1.00 0.81 O ATOM 260 CB GLU A 16 9.172 -6.933 -6.150 1.00 0.76 C ATOM 261 CG GLU A 16 10.700 -6.865 -6.197 1.00 1.41 C ATOM 262 CD GLU A 16 11.556 -7.692 -5.250 1.00 1.52 C ATOM 263 OE1 GLU A 16 11.473 -8.949 -5.288 1.00 1.92 O ATOM 264 OE2 GLU A 16 12.448 -7.111 -4.574 1.00 1.95 O ATOM 0 H GLU A 16 6.578 -6.507 -5.895 1.00 0.59 H new ATOM 0 HA GLU A 16 9.000 -6.000 -4.232 1.00 0.63 H new ATOM 0 HB2 GLU A 16 8.890 -7.959 -5.913 1.00 0.76 H new ATOM 0 HB3 GLU A 16 8.797 -6.722 -7.152 1.00 0.76 H new ATOM 0 HG2 GLU A 16 10.999 -7.131 -7.211 1.00 1.41 H new ATOM 0 HG3 GLU A 16 10.977 -5.821 -6.047 1.00 1.41 H new ATOM 271 N VAL A 17 9.119 -3.670 -5.289 1.00 0.61 N ATOM 272 CA VAL A 17 9.090 -2.292 -5.667 1.00 0.63 C ATOM 273 C VAL A 17 10.516 -1.861 -5.636 1.00 0.65 C ATOM 274 O VAL A 17 11.364 -2.555 -5.079 1.00 0.76 O ATOM 275 CB VAL A 17 8.490 -1.378 -4.641 1.00 0.70 C ATOM 276 CG1 VAL A 17 6.980 -1.644 -4.513 1.00 0.96 C ATOM 277 CG2 VAL A 17 9.201 -1.517 -3.284 1.00 0.92 C ATOM 0 H VAL A 17 9.846 -3.865 -4.600 1.00 0.61 H new ATOM 0 HA VAL A 17 8.533 -2.229 -6.602 1.00 0.63 H new ATOM 0 HB VAL A 17 8.630 -0.349 -4.972 1.00 0.70 H new ATOM 0 HG11 VAL A 17 6.555 -0.975 -3.765 1.00 0.96 H new ATOM 0 HG12 VAL A 17 6.497 -1.468 -5.474 1.00 0.96 H new ATOM 0 HG13 VAL A 17 6.817 -2.678 -4.209 1.00 0.96 H new ATOM 0 HG21 VAL A 17 8.742 -0.841 -2.562 1.00 0.92 H new ATOM 0 HG22 VAL A 17 9.110 -2.544 -2.929 1.00 0.92 H new ATOM 0 HG23 VAL A 17 10.255 -1.265 -3.398 1.00 0.92 H new ATOM 287 N GLU A 18 10.745 -0.700 -6.276 1.00 0.68 N ATOM 288 CA GLU A 18 11.945 0.013 -5.967 1.00 0.74 C ATOM 289 C GLU A 18 11.588 1.084 -4.995 1.00 0.71 C ATOM 290 O GLU A 18 10.497 1.631 -5.147 1.00 0.74 O ATOM 291 CB GLU A 18 12.583 0.716 -7.177 1.00 0.88 C ATOM 292 CG GLU A 18 13.302 -0.296 -8.071 1.00 1.16 C ATOM 293 CD GLU A 18 14.094 0.457 -9.132 1.00 1.71 C ATOM 294 OE1 GLU A 18 13.480 1.353 -9.770 1.00 2.35 O ATOM 295 OE2 GLU A 18 15.320 0.200 -9.262 1.00 2.33 O ATOM 0 H GLU A 18 10.135 -0.272 -6.972 1.00 0.68 H new ATOM 0 HA GLU A 18 12.661 -0.717 -5.589 1.00 0.74 H new ATOM 0 HB2 GLU A 18 11.814 1.234 -7.750 1.00 0.88 H new ATOM 0 HB3 GLU A 18 13.289 1.472 -6.834 1.00 0.88 H new ATOM 0 HG2 GLU A 18 13.969 -0.919 -7.475 1.00 1.16 H new ATOM 0 HG3 GLU A 18 12.580 -0.963 -8.542 1.00 1.16 H new ATOM 302 N PRO A 19 12.384 1.465 -4.040 1.00 0.74 N ATOM 303 CA PRO A 19 11.903 2.342 -3.013 1.00 0.74 C ATOM 304 C PRO A 19 11.680 3.725 -3.519 1.00 0.70 C ATOM 305 O PRO A 19 11.163 4.504 -2.718 1.00 0.74 O ATOM 306 CB PRO A 19 13.035 2.304 -1.988 1.00 0.86 C ATOM 307 CG PRO A 19 14.298 2.106 -2.840 1.00 0.95 C ATOM 308 CD PRO A 19 13.739 1.014 -3.765 1.00 0.82 C ATOM 0 HA PRO A 19 10.936 2.038 -2.611 1.00 0.74 H new ATOM 0 HB2 PRO A 19 13.083 3.228 -1.411 1.00 0.86 H new ATOM 0 HB3 PRO A 19 12.902 1.490 -1.276 1.00 0.86 H new ATOM 0 HG2 PRO A 19 14.600 3.007 -3.374 1.00 0.95 H new ATOM 0 HG3 PRO A 19 15.159 1.776 -2.259 1.00 0.95 H new ATOM 0 HD2 PRO A 19 14.325 0.923 -4.679 1.00 0.82 H new ATOM 0 HD3 PRO A 19 13.747 0.036 -3.283 1.00 0.82 H new ATOM 316 N SER A 20 12.140 4.206 -4.687 1.00 0.70 N ATOM 317 CA SER A 20 11.942 5.507 -5.248 1.00 0.74 C ATOM 318 C SER A 20 10.682 5.552 -6.041 1.00 0.71 C ATOM 319 O SER A 20 10.183 6.592 -6.471 1.00 0.80 O ATOM 320 CB SER A 20 13.206 6.121 -5.873 1.00 0.89 C ATOM 321 OG SER A 20 13.034 7.523 -6.024 1.00 1.45 O ATOM 0 H SER A 20 12.709 3.622 -5.300 1.00 0.70 H new ATOM 0 HA SER A 20 11.773 6.217 -4.439 1.00 0.74 H new ATOM 0 HB2 SER A 20 14.071 5.917 -5.242 1.00 0.89 H new ATOM 0 HB3 SER A 20 13.403 5.663 -6.842 1.00 0.89 H new ATOM 0 HG SER A 20 12.103 7.715 -6.263 1.00 1.45 H new ATOM 327 N ASP A 21 10.039 4.387 -6.240 1.00 0.70 N ATOM 328 CA ASP A 21 8.766 4.340 -6.889 1.00 0.73 C ATOM 329 C ASP A 21 7.669 4.820 -6.001 1.00 0.64 C ATOM 330 O ASP A 21 7.742 4.779 -4.774 1.00 0.66 O ATOM 331 CB ASP A 21 8.434 2.928 -7.401 1.00 0.87 C ATOM 332 CG ASP A 21 9.362 2.536 -8.542 1.00 1.05 C ATOM 333 OD1 ASP A 21 10.094 3.365 -9.145 1.00 1.69 O ATOM 334 OD2 ASP A 21 9.380 1.344 -8.951 1.00 1.50 O ATOM 0 H ASP A 21 10.401 3.478 -5.951 1.00 0.70 H new ATOM 0 HA ASP A 21 8.839 5.012 -7.744 1.00 0.73 H new ATOM 0 HB2 ASP A 21 8.528 2.209 -6.587 1.00 0.87 H new ATOM 0 HB3 ASP A 21 7.399 2.893 -7.740 1.00 0.87 H new ATOM 339 N THR A 22 6.573 5.386 -6.536 1.00 0.63 N ATOM 340 CA THR A 22 5.541 6.004 -5.761 1.00 0.58 C ATOM 341 C THR A 22 4.620 5.102 -5.016 1.00 0.53 C ATOM 342 O THR A 22 4.652 3.889 -5.222 1.00 0.58 O ATOM 343 CB THR A 22 4.859 7.059 -6.580 1.00 0.63 C ATOM 344 OG1 THR A 22 4.299 6.519 -7.767 1.00 0.70 O ATOM 345 CG2 THR A 22 5.733 8.241 -7.035 1.00 0.75 C ATOM 0 H THR A 22 6.399 5.415 -7.541 1.00 0.63 H new ATOM 0 HA THR A 22 6.045 6.482 -4.921 1.00 0.58 H new ATOM 0 HB THR A 22 4.111 7.435 -5.882 1.00 0.63 H new ATOM 0 HG1 THR A 22 4.150 7.239 -8.415 1.00 0.70 H new ATOM 0 HG21 THR A 22 5.129 8.936 -7.618 1.00 0.75 H new ATOM 0 HG22 THR A 22 6.135 8.754 -6.161 1.00 0.75 H new ATOM 0 HG23 THR A 22 6.555 7.871 -7.648 1.00 0.75 H new ATOM 353 N ILE A 23 3.779 5.658 -4.126 1.00 0.51 N ATOM 354 CA ILE A 23 2.753 4.936 -3.439 1.00 0.48 C ATOM 355 C ILE A 23 1.681 4.783 -4.463 1.00 0.48 C ATOM 356 O ILE A 23 1.164 3.669 -4.525 1.00 0.51 O ATOM 357 CB ILE A 23 2.277 5.693 -2.236 1.00 0.52 C ATOM 358 CG1 ILE A 23 3.507 5.885 -1.332 1.00 0.60 C ATOM 359 CG2 ILE A 23 1.033 5.057 -1.593 1.00 0.61 C ATOM 360 CD1 ILE A 23 4.026 4.647 -0.604 1.00 0.73 C ATOM 0 H ILE A 23 3.814 6.646 -3.875 1.00 0.51 H new ATOM 0 HA ILE A 23 3.092 3.975 -3.052 1.00 0.48 H new ATOM 0 HB ILE A 23 1.893 6.681 -2.489 1.00 0.52 H new ATOM 0 HG12 ILE A 23 4.317 6.286 -1.941 1.00 0.60 H new ATOM 0 HG13 ILE A 23 3.265 6.642 -0.586 1.00 0.60 H new ATOM 0 HG21 ILE A 23 0.731 5.645 -0.726 1.00 0.61 H new ATOM 0 HG22 ILE A 23 0.220 5.035 -2.318 1.00 0.61 H new ATOM 0 HG23 ILE A 23 1.266 4.040 -1.278 1.00 0.61 H new ATOM 0 HD11 ILE A 23 4.894 4.916 -0.002 1.00 0.73 H new ATOM 0 HD12 ILE A 23 3.244 4.251 0.043 1.00 0.73 H new ATOM 0 HD13 ILE A 23 4.312 3.889 -1.333 1.00 0.73 H new ATOM 372 N GLU A 24 1.428 5.794 -5.312 1.00 0.50 N ATOM 373 CA GLU A 24 0.739 5.745 -6.565 1.00 0.53 C ATOM 374 C GLU A 24 1.106 4.565 -7.397 1.00 0.50 C ATOM 375 O GLU A 24 0.256 3.786 -7.825 1.00 0.55 O ATOM 376 CB GLU A 24 0.997 7.056 -7.326 1.00 0.64 C ATOM 377 CG GLU A 24 0.101 7.211 -8.556 1.00 0.95 C ATOM 378 CD GLU A 24 0.507 8.437 -9.362 1.00 1.05 C ATOM 379 OE1 GLU A 24 0.685 9.571 -8.843 1.00 1.62 O ATOM 380 OE2 GLU A 24 0.709 8.356 -10.603 1.00 1.56 O ATOM 0 H GLU A 24 1.738 6.742 -5.097 1.00 0.50 H new ATOM 0 HA GLU A 24 -0.324 5.632 -6.354 1.00 0.53 H new ATOM 0 HB2 GLU A 24 0.834 7.899 -6.655 1.00 0.64 H new ATOM 0 HB3 GLU A 24 2.041 7.092 -7.636 1.00 0.64 H new ATOM 0 HG2 GLU A 24 0.172 6.319 -9.179 1.00 0.95 H new ATOM 0 HG3 GLU A 24 -0.940 7.301 -8.246 1.00 0.95 H new ATOM 387 N ASN A 25 2.411 4.355 -7.642 1.00 0.51 N ATOM 388 CA ASN A 25 2.949 3.225 -8.335 1.00 0.52 C ATOM 389 C ASN A 25 2.629 1.933 -7.667 1.00 0.47 C ATOM 390 O ASN A 25 2.191 0.977 -8.306 1.00 0.53 O ATOM 391 CB ASN A 25 4.456 3.322 -8.632 1.00 0.64 C ATOM 392 CG ASN A 25 4.963 2.330 -9.668 1.00 1.23 C ATOM 393 OD1 ASN A 25 5.180 1.149 -9.403 1.00 2.13 O ATOM 394 ND2 ASN A 25 5.122 2.849 -10.915 1.00 1.57 N ATOM 0 H ASN A 25 3.131 5.011 -7.339 1.00 0.51 H new ATOM 0 HA ASN A 25 2.443 3.244 -9.300 1.00 0.52 H new ATOM 0 HB2 ASN A 25 4.681 4.332 -8.975 1.00 0.64 H new ATOM 0 HB3 ASN A 25 5.006 3.171 -7.703 1.00 0.64 H new ATOM 0 HD21 ASN A 25 5.434 2.251 -11.680 1.00 1.57 H new ATOM 0 HD22 ASN A 25 4.929 3.836 -11.085 1.00 1.57 H new ATOM 401 N VAL A 26 2.769 1.855 -6.331 1.00 0.45 N ATOM 402 CA VAL A 26 2.430 0.692 -5.571 1.00 0.44 C ATOM 403 C VAL A 26 0.966 0.422 -5.647 1.00 0.40 C ATOM 404 O VAL A 26 0.591 -0.741 -5.783 1.00 0.44 O ATOM 405 CB VAL A 26 2.897 0.772 -4.148 1.00 0.50 C ATOM 406 CG1 VAL A 26 2.429 -0.503 -3.425 1.00 0.60 C ATOM 407 CG2 VAL A 26 4.433 0.735 -4.213 1.00 0.62 C ATOM 0 H VAL A 26 3.128 2.623 -5.764 1.00 0.45 H new ATOM 0 HA VAL A 26 2.961 -0.147 -6.020 1.00 0.44 H new ATOM 0 HB VAL A 26 2.522 1.659 -3.638 1.00 0.50 H new ATOM 0 HG11 VAL A 26 2.755 -0.472 -2.385 1.00 0.60 H new ATOM 0 HG12 VAL A 26 1.341 -0.564 -3.462 1.00 0.60 H new ATOM 0 HG13 VAL A 26 2.858 -1.377 -3.914 1.00 0.60 H new ATOM 0 HG21 VAL A 26 4.841 0.790 -3.204 1.00 0.62 H new ATOM 0 HG22 VAL A 26 4.755 -0.193 -4.685 1.00 0.62 H new ATOM 0 HG23 VAL A 26 4.793 1.582 -4.797 1.00 0.62 H new ATOM 417 N LYS A 27 0.079 1.427 -5.543 1.00 0.40 N ATOM 418 CA LYS A 27 -1.335 1.340 -5.742 1.00 0.41 C ATOM 419 C LYS A 27 -1.708 0.852 -7.098 1.00 0.38 C ATOM 420 O LYS A 27 -2.650 0.083 -7.285 1.00 0.42 O ATOM 421 CB LYS A 27 -2.062 2.658 -5.423 1.00 0.51 C ATOM 422 CG LYS A 27 -2.067 3.000 -3.932 1.00 0.76 C ATOM 423 CD LYS A 27 -2.606 4.418 -3.742 1.00 0.82 C ATOM 424 CE LYS A 27 -2.970 4.867 -2.326 1.00 1.22 C ATOM 425 NZ LYS A 27 -4.004 5.904 -2.538 1.00 1.11 N ATOM 0 H LYS A 27 0.374 2.373 -5.301 1.00 0.40 H new ATOM 0 HA LYS A 27 -1.672 0.591 -5.025 1.00 0.41 H new ATOM 0 HB2 LYS A 27 -1.586 3.470 -5.973 1.00 0.51 H new ATOM 0 HB3 LYS A 27 -3.091 2.593 -5.777 1.00 0.51 H new ATOM 0 HG2 LYS A 27 -2.685 2.287 -3.386 1.00 0.76 H new ATOM 0 HG3 LYS A 27 -1.058 2.924 -3.526 1.00 0.76 H new ATOM 0 HD2 LYS A 27 -1.861 5.113 -4.131 1.00 0.82 H new ATOM 0 HD3 LYS A 27 -3.495 4.523 -4.364 1.00 0.82 H new ATOM 0 HE2 LYS A 27 -3.351 4.038 -1.729 1.00 1.22 H new ATOM 0 HE3 LYS A 27 -2.104 5.268 -1.799 1.00 1.22 H new ATOM 0 HZ1 LYS A 27 -4.208 6.380 -1.636 1.00 1.11 H new ATOM 0 HZ2 LYS A 27 -3.660 6.602 -3.228 1.00 1.11 H new ATOM 0 HZ3 LYS A 27 -4.872 5.460 -2.899 1.00 1.11 H new ATOM 439 N ALA A 28 -1.038 1.279 -8.184 1.00 0.39 N ATOM 440 CA ALA A 28 -1.218 0.864 -9.541 1.00 0.39 C ATOM 441 C ALA A 28 -0.918 -0.589 -9.680 1.00 0.36 C ATOM 442 O ALA A 28 -1.561 -1.306 -10.447 1.00 0.42 O ATOM 443 CB ALA A 28 -0.262 1.685 -10.424 1.00 0.51 C ATOM 0 H ALA A 28 -0.302 1.980 -8.102 1.00 0.39 H new ATOM 0 HA ALA A 28 -2.251 1.029 -9.848 1.00 0.39 H new ATOM 0 HB1 ALA A 28 -0.381 1.386 -11.465 1.00 0.51 H new ATOM 0 HB2 ALA A 28 -0.493 2.745 -10.322 1.00 0.51 H new ATOM 0 HB3 ALA A 28 0.767 1.506 -10.111 1.00 0.51 H new ATOM 449 N LYS A 29 0.089 -1.110 -8.957 1.00 0.39 N ATOM 450 CA LYS A 29 0.406 -2.504 -8.927 1.00 0.43 C ATOM 451 C LYS A 29 -0.584 -3.416 -8.287 1.00 0.44 C ATOM 452 O LYS A 29 -0.832 -4.491 -8.831 1.00 0.54 O ATOM 453 CB LYS A 29 1.818 -2.637 -8.332 1.00 0.54 C ATOM 454 CG LYS A 29 2.440 -4.034 -8.331 1.00 0.65 C ATOM 455 CD LYS A 29 3.925 -4.004 -7.961 1.00 1.08 C ATOM 456 CE LYS A 29 4.848 -2.899 -8.481 1.00 1.24 C ATOM 457 NZ LYS A 29 5.163 -3.013 -9.923 1.00 1.44 N ATOM 0 H LYS A 29 0.703 -0.542 -8.374 1.00 0.39 H new ATOM 0 HA LYS A 29 0.364 -2.862 -9.956 1.00 0.43 H new ATOM 0 HB2 LYS A 29 2.482 -1.970 -8.882 1.00 0.54 H new ATOM 0 HB3 LYS A 29 1.788 -2.279 -7.303 1.00 0.54 H new ATOM 0 HG2 LYS A 29 1.904 -4.668 -7.625 1.00 0.65 H new ATOM 0 HG3 LYS A 29 2.322 -4.484 -9.317 1.00 0.65 H new ATOM 0 HD2 LYS A 29 3.982 -3.981 -6.873 1.00 1.08 H new ATOM 0 HD3 LYS A 29 4.353 -4.954 -8.282 1.00 1.08 H new ATOM 0 HE2 LYS A 29 4.381 -1.932 -8.296 1.00 1.24 H new ATOM 0 HE3 LYS A 29 5.778 -2.918 -7.913 1.00 1.24 H new ATOM 0 HZ1 LYS A 29 5.791 -2.233 -10.204 1.00 1.44 H new ATOM 0 HZ2 LYS A 29 5.637 -3.921 -10.104 1.00 1.44 H new ATOM 0 HZ3 LYS A 29 4.283 -2.965 -10.475 1.00 1.44 H new ATOM 471 N ILE A 30 -1.186 -2.981 -7.167 1.00 0.41 N ATOM 472 CA ILE A 30 -2.307 -3.658 -6.591 1.00 0.44 C ATOM 473 C ILE A 30 -3.499 -3.690 -7.483 1.00 0.45 C ATOM 474 O ILE A 30 -4.174 -4.674 -7.784 1.00 0.56 O ATOM 475 CB ILE A 30 -2.556 -3.083 -5.227 1.00 0.45 C ATOM 476 CG1 ILE A 30 -1.295 -3.295 -4.372 1.00 0.52 C ATOM 477 CG2 ILE A 30 -3.762 -3.768 -4.563 1.00 0.56 C ATOM 478 CD1 ILE A 30 -1.381 -3.105 -2.859 1.00 1.32 C ATOM 0 H ILE A 30 -0.892 -2.150 -6.654 1.00 0.41 H new ATOM 0 HA ILE A 30 -2.075 -4.717 -6.473 1.00 0.44 H new ATOM 0 HB ILE A 30 -2.778 -2.019 -5.314 1.00 0.45 H new ATOM 0 HG12 ILE A 30 -0.940 -4.309 -4.556 1.00 0.52 H new ATOM 0 HG13 ILE A 30 -0.528 -2.617 -4.745 1.00 0.52 H new ATOM 0 HG21 ILE A 30 -3.927 -3.338 -3.575 1.00 0.56 H new ATOM 0 HG22 ILE A 30 -4.650 -3.617 -5.177 1.00 0.56 H new ATOM 0 HG23 ILE A 30 -3.566 -4.836 -4.465 1.00 0.56 H new ATOM 0 HD11 ILE A 30 -0.405 -3.293 -2.413 1.00 1.32 H new ATOM 0 HD12 ILE A 30 -1.690 -2.084 -2.638 1.00 1.32 H new ATOM 0 HD13 ILE A 30 -2.110 -3.802 -2.446 1.00 1.32 H new ATOM 490 N GLN A 31 -3.899 -2.552 -8.077 1.00 0.41 N ATOM 491 CA GLN A 31 -4.852 -2.457 -9.139 1.00 0.48 C ATOM 492 C GLN A 31 -4.640 -3.389 -10.282 1.00 0.52 C ATOM 493 O GLN A 31 -5.548 -3.937 -10.906 1.00 0.66 O ATOM 494 CB GLN A 31 -4.915 -1.013 -9.667 1.00 0.52 C ATOM 495 CG GLN A 31 -5.910 -0.814 -10.813 1.00 0.70 C ATOM 496 CD GLN A 31 -6.010 0.631 -11.282 1.00 0.97 C ATOM 497 OE1 GLN A 31 -6.945 1.424 -11.185 1.00 1.70 O ATOM 498 NE2 GLN A 31 -4.888 1.114 -11.880 1.00 1.43 N ATOM 0 H GLN A 31 -3.534 -1.641 -7.798 1.00 0.41 H new ATOM 0 HA GLN A 31 -5.796 -2.760 -8.687 1.00 0.48 H new ATOM 0 HB2 GLN A 31 -5.184 -0.348 -8.846 1.00 0.52 H new ATOM 0 HB3 GLN A 31 -3.922 -0.717 -10.005 1.00 0.52 H new ATOM 0 HG2 GLN A 31 -5.615 -1.442 -11.654 1.00 0.70 H new ATOM 0 HG3 GLN A 31 -6.895 -1.153 -10.492 1.00 0.70 H new ATOM 0 HE21 GLN A 31 -4.072 0.513 -11.995 1.00 1.43 H new ATOM 0 HE22 GLN A 31 -4.862 2.078 -12.213 1.00 1.43 H new ATOM 507 N ASP A 32 -3.377 -3.605 -10.690 1.00 0.50 N ATOM 508 CA ASP A 32 -3.061 -4.586 -11.681 1.00 0.60 C ATOM 509 C ASP A 32 -3.468 -5.966 -11.294 1.00 0.65 C ATOM 510 O ASP A 32 -3.933 -6.716 -12.150 1.00 0.81 O ATOM 511 CB ASP A 32 -1.611 -4.480 -12.183 1.00 0.67 C ATOM 512 CG ASP A 32 -1.524 -4.999 -13.613 1.00 0.91 C ATOM 513 OD1 ASP A 32 -2.230 -4.523 -14.541 1.00 1.51 O ATOM 514 OD2 ASP A 32 -0.682 -5.909 -13.837 1.00 1.55 O ATOM 0 H ASP A 32 -2.569 -3.096 -10.331 1.00 0.50 H new ATOM 0 HA ASP A 32 -3.680 -4.350 -12.546 1.00 0.60 H new ATOM 0 HB2 ASP A 32 -1.276 -3.444 -12.141 1.00 0.67 H new ATOM 0 HB3 ASP A 32 -0.949 -5.055 -11.536 1.00 0.67 H new ATOM 519 N LYS A 33 -3.202 -6.406 -10.051 1.00 0.62 N ATOM 520 CA LYS A 33 -3.477 -7.735 -9.597 1.00 0.73 C ATOM 521 C LYS A 33 -4.912 -7.783 -9.200 1.00 0.69 C ATOM 522 O LYS A 33 -5.742 -8.379 -9.887 1.00 0.83 O ATOM 523 CB LYS A 33 -2.605 -8.072 -8.375 1.00 0.85 C ATOM 524 CG LYS A 33 -1.105 -8.303 -8.561 1.00 1.31 C ATOM 525 CD LYS A 33 -0.315 -8.559 -7.276 1.00 1.71 C ATOM 526 CE LYS A 33 1.189 -8.732 -7.492 1.00 2.26 C ATOM 527 NZ LYS A 33 1.524 -9.980 -8.215 1.00 2.62 N ATOM 0 H LYS A 33 -2.780 -5.815 -9.335 1.00 0.62 H new ATOM 0 HA LYS A 33 -3.260 -8.454 -10.387 1.00 0.73 H new ATOM 0 HB2 LYS A 33 -2.724 -7.262 -7.656 1.00 0.85 H new ATOM 0 HB3 LYS A 33 -3.019 -8.970 -7.916 1.00 0.85 H new ATOM 0 HG2 LYS A 33 -0.966 -9.154 -9.228 1.00 1.31 H new ATOM 0 HG3 LYS A 33 -0.680 -7.433 -9.061 1.00 1.31 H new ATOM 0 HD2 LYS A 33 -0.479 -7.728 -6.590 1.00 1.71 H new ATOM 0 HD3 LYS A 33 -0.707 -9.454 -6.793 1.00 1.71 H new ATOM 0 HE2 LYS A 33 1.572 -7.879 -8.052 1.00 2.26 H new ATOM 0 HE3 LYS A 33 1.693 -8.731 -6.526 1.00 2.26 H new ATOM 0 HZ1 LYS A 33 2.555 -10.046 -8.334 1.00 2.62 H new ATOM 0 HZ2 LYS A 33 1.185 -10.798 -7.670 1.00 2.62 H new ATOM 0 HZ3 LYS A 33 1.068 -9.973 -9.149 1.00 2.62 H new ATOM 541 N GLU A 34 -5.319 -7.371 -7.987 1.00 0.63 N ATOM 542 CA GLU A 34 -6.586 -7.605 -7.366 1.00 0.67 C ATOM 543 C GLU A 34 -7.699 -6.763 -7.888 1.00 0.69 C ATOM 544 O GLU A 34 -8.865 -7.144 -7.978 1.00 0.95 O ATOM 545 CB GLU A 34 -6.299 -7.156 -5.923 1.00 0.73 C ATOM 546 CG GLU A 34 -5.491 -8.072 -5.003 1.00 0.83 C ATOM 547 CD GLU A 34 -6.115 -9.456 -4.891 1.00 0.95 C ATOM 548 OE1 GLU A 34 -7.254 -9.597 -4.369 1.00 1.48 O ATOM 549 OE2 GLU A 34 -5.503 -10.404 -5.452 1.00 1.37 O ATOM 0 H GLU A 34 -4.703 -6.823 -7.386 1.00 0.63 H new ATOM 0 HA GLU A 34 -6.914 -8.633 -7.521 1.00 0.67 H new ATOM 0 HB2 GLU A 34 -5.778 -6.200 -5.974 1.00 0.73 H new ATOM 0 HB3 GLU A 34 -7.258 -6.970 -5.440 1.00 0.73 H new ATOM 0 HG2 GLU A 34 -4.473 -8.162 -5.383 1.00 0.83 H new ATOM 0 HG3 GLU A 34 -5.423 -7.623 -4.012 1.00 0.83 H new ATOM 556 N GLY A 35 -7.327 -5.567 -8.379 1.00 0.63 N ATOM 557 CA GLY A 35 -8.254 -4.787 -9.141 1.00 0.68 C ATOM 558 C GLY A 35 -8.631 -3.516 -8.461 1.00 0.76 C ATOM 559 O GLY A 35 -9.298 -2.677 -9.063 1.00 1.12 O ATOM 0 H GLY A 35 -6.406 -5.147 -8.253 1.00 0.63 H new ATOM 0 HA2 GLY A 35 -7.817 -4.558 -10.113 1.00 0.68 H new ATOM 0 HA3 GLY A 35 -9.152 -5.376 -9.326 1.00 0.68 H new ATOM 563 N ILE A 36 -8.199 -3.371 -7.195 1.00 0.70 N ATOM 564 CA ILE A 36 -8.520 -2.278 -6.331 1.00 0.76 C ATOM 565 C ILE A 36 -8.072 -0.922 -6.760 1.00 0.71 C ATOM 566 O ILE A 36 -6.882 -0.613 -6.782 1.00 0.73 O ATOM 567 CB ILE A 36 -8.178 -2.532 -4.893 1.00 0.88 C ATOM 568 CG1 ILE A 36 -8.694 -3.906 -4.432 1.00 0.91 C ATOM 569 CG2 ILE A 36 -8.786 -1.555 -3.873 1.00 1.55 C ATOM 570 CD1 ILE A 36 -8.159 -4.452 -3.109 1.00 1.16 C ATOM 0 H ILE A 36 -7.590 -4.057 -6.750 1.00 0.70 H new ATOM 0 HA ILE A 36 -9.605 -2.243 -6.427 1.00 0.76 H new ATOM 0 HB ILE A 36 -7.093 -2.432 -4.898 1.00 0.88 H new ATOM 0 HG12 ILE A 36 -9.780 -3.850 -4.358 1.00 0.91 H new ATOM 0 HG13 ILE A 36 -8.464 -4.631 -5.213 1.00 0.91 H new ATOM 0 HG21 ILE A 36 -8.471 -1.836 -2.868 1.00 1.55 H new ATOM 0 HG22 ILE A 36 -8.445 -0.543 -4.091 1.00 1.55 H new ATOM 0 HG23 ILE A 36 -9.873 -1.593 -3.936 1.00 1.55 H new ATOM 0 HD11 ILE A 36 -8.607 -5.425 -2.909 1.00 1.16 H new ATOM 0 HD12 ILE A 36 -7.076 -4.557 -3.170 1.00 1.16 H new ATOM 0 HD13 ILE A 36 -8.412 -3.764 -2.302 1.00 1.16 H new ATOM 582 N PRO A 37 -8.961 -0.017 -7.043 1.00 0.75 N ATOM 583 CA PRO A 37 -8.459 1.256 -7.471 1.00 0.79 C ATOM 584 C PRO A 37 -7.720 2.117 -6.506 1.00 0.75 C ATOM 585 O PRO A 37 -8.074 2.128 -5.327 1.00 0.75 O ATOM 586 CB PRO A 37 -9.710 2.057 -7.826 1.00 0.95 C ATOM 587 CG PRO A 37 -10.774 0.992 -8.143 1.00 1.02 C ATOM 588 CD PRO A 37 -10.401 -0.162 -7.200 1.00 0.85 C ATOM 0 HA PRO A 37 -7.729 1.023 -8.246 1.00 0.79 H new ATOM 0 HB2 PRO A 37 -10.021 2.694 -6.998 1.00 0.95 H new ATOM 0 HB3 PRO A 37 -9.534 2.709 -8.682 1.00 0.95 H new ATOM 0 HG2 PRO A 37 -11.782 1.360 -7.952 1.00 1.02 H new ATOM 0 HG3 PRO A 37 -10.739 0.686 -9.189 1.00 1.02 H new ATOM 0 HD2 PRO A 37 -10.919 -0.084 -6.244 1.00 0.85 H new ATOM 0 HD3 PRO A 37 -10.663 -1.130 -7.626 1.00 0.85 H new ATOM 596 N PRO A 38 -6.766 2.923 -6.866 1.00 0.81 N ATOM 597 CA PRO A 38 -5.922 3.673 -5.983 1.00 0.85 C ATOM 598 C PRO A 38 -6.675 4.645 -5.141 1.00 0.89 C ATOM 599 O PRO A 38 -6.226 4.773 -4.004 1.00 0.99 O ATOM 600 CB PRO A 38 -4.975 4.473 -6.875 1.00 1.01 C ATOM 601 CG PRO A 38 -4.920 3.678 -8.189 1.00 1.25 C ATOM 602 CD PRO A 38 -6.152 2.759 -8.176 1.00 0.98 C ATOM 0 HA PRO A 38 -5.419 2.980 -5.309 1.00 0.85 H new ATOM 0 HB2 PRO A 38 -5.344 5.485 -7.039 1.00 1.01 H new ATOM 0 HB3 PRO A 38 -3.987 4.563 -6.424 1.00 1.01 H new ATOM 0 HG2 PRO A 38 -4.939 4.345 -9.051 1.00 1.25 H new ATOM 0 HG3 PRO A 38 -4.000 3.097 -8.256 1.00 1.25 H new ATOM 0 HD2 PRO A 38 -6.849 3.030 -8.969 1.00 0.98 H new ATOM 0 HD3 PRO A 38 -5.865 1.721 -8.345 1.00 0.98 H new ATOM 610 N ASP A 39 -7.780 5.249 -5.615 1.00 0.96 N ATOM 611 CA ASP A 39 -8.655 6.062 -4.828 1.00 1.11 C ATOM 612 C ASP A 39 -9.330 5.375 -3.692 1.00 1.00 C ATOM 613 O ASP A 39 -9.548 5.931 -2.617 1.00 1.14 O ATOM 614 CB ASP A 39 -9.674 6.740 -5.759 1.00 1.39 C ATOM 615 CG ASP A 39 -10.535 7.799 -5.085 1.00 1.73 C ATOM 616 OD1 ASP A 39 -9.959 8.810 -4.602 1.00 2.23 O ATOM 617 OD2 ASP A 39 -11.791 7.699 -5.074 1.00 2.25 O ATOM 0 H ASP A 39 -8.076 5.167 -6.588 1.00 0.96 H new ATOM 0 HA ASP A 39 -8.023 6.801 -4.335 1.00 1.11 H new ATOM 0 HB2 ASP A 39 -9.139 7.199 -6.590 1.00 1.39 H new ATOM 0 HB3 ASP A 39 -10.325 5.976 -6.183 1.00 1.39 H new ATOM 622 N GLN A 40 -9.592 4.067 -3.869 1.00 0.87 N ATOM 623 CA GLN A 40 -10.231 3.206 -2.922 1.00 0.84 C ATOM 624 C GLN A 40 -9.260 2.618 -1.956 1.00 0.67 C ATOM 625 O GLN A 40 -9.599 2.341 -0.808 1.00 0.80 O ATOM 626 CB GLN A 40 -11.049 2.043 -3.509 1.00 0.95 C ATOM 627 CG GLN A 40 -12.252 2.623 -4.254 1.00 1.32 C ATOM 628 CD GLN A 40 -13.157 1.488 -4.709 1.00 1.48 C ATOM 629 OE1 GLN A 40 -13.379 1.138 -5.868 1.00 1.70 O ATOM 630 NE2 GLN A 40 -13.724 0.812 -3.674 1.00 2.02 N ATOM 0 H GLN A 40 -9.341 3.580 -4.730 1.00 0.87 H new ATOM 0 HA GLN A 40 -10.931 3.884 -2.433 1.00 0.84 H new ATOM 0 HB2 GLN A 40 -10.433 1.451 -4.186 1.00 0.95 H new ATOM 0 HB3 GLN A 40 -11.382 1.375 -2.715 1.00 0.95 H new ATOM 0 HG2 GLN A 40 -12.802 3.304 -3.605 1.00 1.32 H new ATOM 0 HG3 GLN A 40 -11.917 3.203 -5.114 1.00 1.32 H new ATOM 0 HE21 GLN A 40 -13.540 1.102 -2.714 1.00 2.02 H new ATOM 0 HE22 GLN A 40 -14.333 0.015 -3.858 1.00 2.02 H new ATOM 639 N GLN A 41 -7.975 2.512 -2.339 1.00 0.56 N ATOM 640 CA GLN A 41 -6.933 1.904 -1.570 1.00 0.51 C ATOM 641 C GLN A 41 -6.514 2.965 -0.612 1.00 0.49 C ATOM 642 O GLN A 41 -5.989 4.018 -0.974 1.00 0.65 O ATOM 643 CB GLN A 41 -5.649 1.436 -2.274 1.00 0.67 C ATOM 644 CG GLN A 41 -5.920 0.234 -3.182 1.00 0.69 C ATOM 645 CD GLN A 41 -4.569 -0.039 -3.829 1.00 0.56 C ATOM 646 OE1 GLN A 41 -3.506 -0.164 -3.224 1.00 0.66 O ATOM 647 NE2 GLN A 41 -4.584 0.024 -5.187 1.00 0.61 N ATOM 0 H GLN A 41 -7.645 2.871 -3.235 1.00 0.56 H new ATOM 0 HA GLN A 41 -7.363 0.982 -1.180 1.00 0.51 H new ATOM 0 HB2 GLN A 41 -5.236 2.254 -2.864 1.00 0.67 H new ATOM 0 HB3 GLN A 41 -4.899 1.170 -1.529 1.00 0.67 H new ATOM 0 HG2 GLN A 41 -6.273 -0.626 -2.613 1.00 0.69 H new ATOM 0 HG3 GLN A 41 -6.683 0.459 -3.927 1.00 0.69 H new ATOM 0 HE21 GLN A 41 -5.469 0.128 -5.683 1.00 0.61 H new ATOM 0 HE22 GLN A 41 -3.710 -0.032 -5.710 1.00 0.61 H new ATOM 656 N ARG A 42 -6.673 2.731 0.703 1.00 0.47 N ATOM 657 CA ARG A 42 -6.142 3.531 1.762 1.00 0.55 C ATOM 658 C ARG A 42 -5.069 2.680 2.348 1.00 0.46 C ATOM 659 O ARG A 42 -5.270 1.578 2.856 1.00 0.52 O ATOM 660 CB ARG A 42 -7.299 3.844 2.727 1.00 0.73 C ATOM 661 CG ARG A 42 -6.978 4.629 4.000 1.00 1.04 C ATOM 662 CD ARG A 42 -8.155 4.576 4.977 1.00 1.28 C ATOM 663 NE ARG A 42 -7.804 5.274 6.245 1.00 1.69 N ATOM 664 CZ ARG A 42 -8.529 5.017 7.373 1.00 2.19 C ATOM 665 NH1 ARG A 42 -9.765 4.438 7.405 1.00 2.34 N ATOM 666 NH2 ARG A 42 -8.098 5.621 8.518 1.00 2.78 N ATOM 0 H ARG A 42 -7.206 1.932 1.047 1.00 0.47 H new ATOM 0 HA ARG A 42 -5.723 4.495 1.471 1.00 0.55 H new ATOM 0 HB2 ARG A 42 -8.055 4.400 2.173 1.00 0.73 H new ATOM 0 HB3 ARG A 42 -7.752 2.898 3.023 1.00 0.73 H new ATOM 0 HG2 ARG A 42 -6.087 4.216 4.473 1.00 1.04 H new ATOM 0 HG3 ARG A 42 -6.754 5.666 3.748 1.00 1.04 H new ATOM 0 HD2 ARG A 42 -9.031 5.043 4.527 1.00 1.28 H new ATOM 0 HD3 ARG A 42 -8.418 3.539 5.185 1.00 1.28 H new ATOM 0 HE ARG A 42 -7.030 5.937 6.270 1.00 1.69 H new ATOM 0 HH11 ARG A 42 -10.220 4.159 6.536 1.00 2.34 H new ATOM 0 HH12 ARG A 42 -10.233 4.284 8.298 1.00 2.34 H new ATOM 0 HH21 ARG A 42 -7.276 6.225 8.498 1.00 2.78 H new ATOM 0 HH22 ARG A 42 -8.598 5.469 9.394 1.00 2.78 H new ATOM 680 N LEU A 43 -3.855 3.257 2.403 1.00 0.46 N ATOM 681 CA LEU A 43 -2.699 2.512 2.796 1.00 0.42 C ATOM 682 C LEU A 43 -2.166 3.182 4.016 1.00 0.43 C ATOM 683 O LEU A 43 -1.846 4.370 4.023 1.00 0.55 O ATOM 684 CB LEU A 43 -1.670 2.416 1.657 1.00 0.55 C ATOM 685 CG LEU A 43 -1.922 1.480 0.463 1.00 0.65 C ATOM 686 CD1 LEU A 43 -0.707 1.494 -0.479 1.00 1.17 C ATOM 687 CD2 LEU A 43 -2.173 -0.001 0.797 1.00 1.12 C ATOM 0 H LEU A 43 -3.674 4.235 2.176 1.00 0.46 H new ATOM 0 HA LEU A 43 -2.949 1.475 3.021 1.00 0.42 H new ATOM 0 HB2 LEU A 43 -1.536 3.421 1.257 1.00 0.55 H new ATOM 0 HB3 LEU A 43 -0.720 2.122 2.104 1.00 0.55 H new ATOM 0 HG LEU A 43 -2.836 1.878 0.023 1.00 0.65 H new ATOM 0 HD11 LEU A 43 -0.893 0.829 -1.322 1.00 1.17 H new ATOM 0 HD12 LEU A 43 -0.542 2.507 -0.845 1.00 1.17 H new ATOM 0 HD13 LEU A 43 0.177 1.156 0.062 1.00 1.17 H new ATOM 0 HD21 LEU A 43 -2.337 -0.559 -0.125 1.00 1.12 H new ATOM 0 HD22 LEU A 43 -1.307 -0.408 1.318 1.00 1.12 H new ATOM 0 HD23 LEU A 43 -3.053 -0.086 1.434 1.00 1.12 H new ATOM 699 N ILE A 44 -2.019 2.378 5.083 1.00 0.42 N ATOM 700 CA ILE A 44 -1.502 2.716 6.374 1.00 0.46 C ATOM 701 C ILE A 44 -0.223 2.042 6.733 1.00 0.42 C ATOM 702 O ILE A 44 -0.168 0.814 6.786 1.00 0.53 O ATOM 703 CB ILE A 44 -2.484 2.422 7.469 1.00 0.58 C ATOM 704 CG1 ILE A 44 -3.974 2.676 7.189 1.00 1.05 C ATOM 705 CG2 ILE A 44 -2.114 3.013 8.840 1.00 1.38 C ATOM 706 CD1 ILE A 44 -4.254 4.150 6.898 1.00 1.27 C ATOM 0 H ILE A 44 -2.289 1.396 5.036 1.00 0.42 H new ATOM 0 HA ILE A 44 -1.312 3.786 6.291 1.00 0.46 H new ATOM 0 HB ILE A 44 -2.376 1.338 7.499 1.00 0.58 H new ATOM 0 HG12 ILE A 44 -4.292 2.071 6.340 1.00 1.05 H new ATOM 0 HG13 ILE A 44 -4.565 2.356 8.048 1.00 1.05 H new ATOM 0 HG21 ILE A 44 -2.881 2.750 9.569 1.00 1.38 H new ATOM 0 HG22 ILE A 44 -1.154 2.611 9.162 1.00 1.38 H new ATOM 0 HG23 ILE A 44 -2.045 4.098 8.762 1.00 1.38 H new ATOM 0 HD11 ILE A 44 -5.318 4.287 6.705 1.00 1.27 H new ATOM 0 HD12 ILE A 44 -3.960 4.753 7.757 1.00 1.27 H new ATOM 0 HD13 ILE A 44 -3.684 4.463 6.023 1.00 1.27 H new ATOM 718 N PHE A 45 0.858 2.814 6.941 1.00 0.42 N ATOM 719 CA PHE A 45 2.101 2.304 7.430 1.00 0.46 C ATOM 720 C PHE A 45 2.196 2.671 8.871 1.00 0.68 C ATOM 721 O PHE A 45 2.249 3.859 9.190 1.00 1.50 O ATOM 722 CB PHE A 45 3.237 2.894 6.576 1.00 0.56 C ATOM 723 CG PHE A 45 4.553 2.263 6.875 1.00 0.64 C ATOM 724 CD1 PHE A 45 4.780 0.910 6.965 1.00 1.08 C ATOM 725 CD2 PHE A 45 5.595 3.108 7.178 1.00 1.19 C ATOM 726 CE1 PHE A 45 5.969 0.346 7.367 1.00 1.20 C ATOM 727 CE2 PHE A 45 6.760 2.589 7.692 1.00 1.33 C ATOM 728 CZ PHE A 45 6.928 1.229 7.803 1.00 1.02 C ATOM 0 H PHE A 45 0.868 3.819 6.765 1.00 0.42 H new ATOM 0 HA PHE A 45 2.175 1.219 7.353 1.00 0.46 H new ATOM 0 HB2 PHE A 45 3.003 2.759 5.520 1.00 0.56 H new ATOM 0 HB3 PHE A 45 3.302 3.968 6.753 1.00 0.56 H new ATOM 0 HD1 PHE A 45 3.971 0.245 6.702 1.00 1.08 H new ATOM 0 HD2 PHE A 45 5.499 4.171 7.013 1.00 1.19 H new ATOM 0 HE1 PHE A 45 6.138 -0.720 7.342 1.00 1.20 H new ATOM 0 HE2 PHE A 45 7.549 3.254 8.011 1.00 1.33 H new ATOM 0 HZ PHE A 45 7.836 0.845 8.244 1.00 1.02 H new ATOM 738 N ALA A 46 2.067 1.734 9.826 1.00 0.81 N ATOM 739 CA ALA A 46 2.156 2.007 11.227 1.00 0.96 C ATOM 740 C ALA A 46 0.989 2.820 11.673 1.00 0.97 C ATOM 741 O ALA A 46 -0.131 2.356 11.880 1.00 1.21 O ATOM 742 CB ALA A 46 3.516 2.586 11.650 1.00 1.20 C ATOM 0 H ALA A 46 1.895 0.751 9.616 1.00 0.81 H new ATOM 0 HA ALA A 46 2.105 1.055 11.755 1.00 0.96 H new ATOM 0 HB1 ALA A 46 3.515 2.770 12.724 1.00 1.20 H new ATOM 0 HB2 ALA A 46 4.306 1.876 11.404 1.00 1.20 H new ATOM 0 HB3 ALA A 46 3.693 3.523 11.122 1.00 1.20 H new ATOM 748 N GLY A 47 1.218 4.141 11.783 1.00 0.99 N ATOM 749 CA GLY A 47 0.194 5.095 12.075 1.00 1.10 C ATOM 750 C GLY A 47 0.197 6.264 11.150 1.00 1.03 C ATOM 751 O GLY A 47 -0.137 7.410 11.449 1.00 1.30 O ATOM 0 H GLY A 47 2.142 4.557 11.665 1.00 0.99 H new ATOM 0 HA2 GLY A 47 -0.777 4.603 12.024 1.00 1.10 H new ATOM 0 HA3 GLY A 47 0.318 5.450 13.098 1.00 1.10 H new ATOM 755 N LYS A 48 0.629 5.999 9.905 1.00 0.98 N ATOM 756 CA LYS A 48 0.655 6.962 8.847 1.00 1.05 C ATOM 757 C LYS A 48 -0.211 6.559 7.704 1.00 0.84 C ATOM 758 O LYS A 48 -0.053 5.424 7.255 1.00 0.81 O ATOM 759 CB LYS A 48 2.085 7.247 8.358 1.00 1.42 C ATOM 760 CG LYS A 48 2.956 7.735 9.516 1.00 1.61 C ATOM 761 CD LYS A 48 4.379 8.143 9.129 1.00 1.87 C ATOM 762 CE LYS A 48 5.209 8.550 10.348 1.00 2.22 C ATOM 763 NZ LYS A 48 6.574 8.830 9.846 1.00 2.55 N ATOM 0 H LYS A 48 0.973 5.081 9.624 1.00 0.98 H new ATOM 0 HA LYS A 48 0.253 7.884 9.268 1.00 1.05 H new ATOM 0 HB2 LYS A 48 2.516 6.343 7.926 1.00 1.42 H new ATOM 0 HB3 LYS A 48 2.063 7.998 7.569 1.00 1.42 H new ATOM 0 HG2 LYS A 48 2.465 8.587 9.986 1.00 1.61 H new ATOM 0 HG3 LYS A 48 3.012 6.946 10.266 1.00 1.61 H new ATOM 0 HD2 LYS A 48 4.868 7.314 8.618 1.00 1.87 H new ATOM 0 HD3 LYS A 48 4.339 8.973 8.424 1.00 1.87 H new ATOM 0 HE2 LYS A 48 4.784 9.430 10.831 1.00 2.22 H new ATOM 0 HE3 LYS A 48 5.224 7.753 11.092 1.00 2.22 H new ATOM 0 HZ1 LYS A 48 7.184 9.113 10.639 1.00 2.55 H new ATOM 0 HZ2 LYS A 48 6.962 7.975 9.399 1.00 2.55 H new ATOM 0 HZ3 LYS A 48 6.536 9.599 9.147 1.00 2.55 H new ATOM 777 N GLN A 49 -1.089 7.429 7.176 1.00 0.84 N ATOM 778 CA GLN A 49 -1.855 7.226 5.985 1.00 0.80 C ATOM 779 C GLN A 49 -1.150 7.867 4.840 1.00 0.72 C ATOM 780 O GLN A 49 -0.955 9.078 4.763 1.00 0.83 O ATOM 781 CB GLN A 49 -3.255 7.825 6.204 1.00 1.03 C ATOM 782 CG GLN A 49 -4.257 7.442 5.111 1.00 1.67 C ATOM 783 CD GLN A 49 -5.574 8.204 5.163 1.00 1.92 C ATOM 784 OE1 GLN A 49 -6.599 7.556 5.370 1.00 2.24 O ATOM 785 NE2 GLN A 49 -5.587 9.540 4.913 1.00 2.48 N ATOM 0 H GLN A 49 -1.276 8.333 7.609 1.00 0.84 H new ATOM 0 HA GLN A 49 -1.964 6.166 5.758 1.00 0.80 H new ATOM 0 HB2 GLN A 49 -3.637 7.494 7.169 1.00 1.03 H new ATOM 0 HB3 GLN A 49 -3.175 8.911 6.249 1.00 1.03 H new ATOM 0 HG2 GLN A 49 -3.794 7.608 4.138 1.00 1.67 H new ATOM 0 HG3 GLN A 49 -4.467 6.375 5.186 1.00 1.67 H new ATOM 0 HE21 GLN A 49 -4.712 10.036 4.747 1.00 2.48 H new ATOM 0 HE22 GLN A 49 -6.472 10.046 4.891 1.00 2.48 H new ATOM 794 N LEU A 50 -0.673 7.091 3.850 1.00 0.69 N ATOM 795 CA LEU A 50 0.252 7.463 2.825 1.00 0.66 C ATOM 796 C LEU A 50 -0.436 8.142 1.692 1.00 0.72 C ATOM 797 O LEU A 50 -1.518 7.813 1.207 1.00 0.90 O ATOM 798 CB LEU A 50 1.012 6.262 2.237 1.00 0.65 C ATOM 799 CG LEU A 50 1.252 5.052 3.156 1.00 0.64 C ATOM 800 CD1 LEU A 50 1.997 4.040 2.270 1.00 0.77 C ATOM 801 CD2 LEU A 50 2.082 5.449 4.388 1.00 0.74 C ATOM 0 H LEU A 50 -0.962 6.117 3.761 1.00 0.69 H new ATOM 0 HA LEU A 50 0.958 8.135 3.314 1.00 0.66 H new ATOM 0 HB2 LEU A 50 0.465 5.915 1.360 1.00 0.65 H new ATOM 0 HB3 LEU A 50 1.982 6.616 1.888 1.00 0.65 H new ATOM 0 HG LEU A 50 0.325 4.639 3.554 1.00 0.64 H new ATOM 0 HD11 LEU A 50 2.211 3.140 2.846 1.00 0.77 H new ATOM 0 HD12 LEU A 50 1.377 3.782 1.411 1.00 0.77 H new ATOM 0 HD13 LEU A 50 2.932 4.479 1.923 1.00 0.77 H new ATOM 0 HD21 LEU A 50 2.236 4.574 5.020 1.00 0.74 H new ATOM 0 HD22 LEU A 50 3.048 5.839 4.066 1.00 0.74 H new ATOM 0 HD23 LEU A 50 1.551 6.216 4.953 1.00 0.74 H new ATOM 813 N GLU A 51 0.234 9.200 1.202 1.00 0.70 N ATOM 814 CA GLU A 51 -0.157 9.956 0.053 1.00 0.76 C ATOM 815 C GLU A 51 0.510 9.378 -1.149 1.00 0.77 C ATOM 816 O GLU A 51 1.656 8.933 -1.125 1.00 1.23 O ATOM 817 CB GLU A 51 0.279 11.417 0.248 1.00 0.88 C ATOM 818 CG GLU A 51 -0.207 12.163 1.493 1.00 1.35 C ATOM 819 CD GLU A 51 0.233 13.605 1.695 1.00 1.46 C ATOM 820 OE1 GLU A 51 1.402 13.846 2.097 1.00 1.94 O ATOM 821 OE2 GLU A 51 -0.591 14.537 1.491 1.00 1.89 O ATOM 0 H GLU A 51 1.093 9.546 1.630 1.00 0.70 H new ATOM 0 HA GLU A 51 -1.238 9.919 -0.081 1.00 0.76 H new ATOM 0 HB2 GLU A 51 1.369 11.440 0.252 1.00 0.88 H new ATOM 0 HB3 GLU A 51 -0.049 11.980 -0.626 1.00 0.88 H new ATOM 0 HG2 GLU A 51 -1.297 12.148 1.484 1.00 1.35 H new ATOM 0 HG3 GLU A 51 0.113 11.594 2.366 1.00 1.35 H new ATOM 828 N ASP A 52 -0.259 9.295 -2.249 1.00 0.66 N ATOM 829 CA ASP A 52 0.051 8.672 -3.499 1.00 0.65 C ATOM 830 C ASP A 52 1.276 9.176 -4.182 1.00 0.60 C ATOM 831 O ASP A 52 2.115 8.418 -4.665 1.00 0.62 O ATOM 832 CB ASP A 52 -1.125 8.847 -4.473 1.00 0.81 C ATOM 833 CG ASP A 52 -2.500 8.681 -3.842 1.00 0.95 C ATOM 834 OD1 ASP A 52 -2.818 9.497 -2.936 1.00 1.56 O ATOM 835 OD2 ASP A 52 -3.251 7.802 -4.341 1.00 1.44 O ATOM 0 H ASP A 52 -1.192 9.707 -2.262 1.00 0.66 H new ATOM 0 HA ASP A 52 0.239 7.629 -3.243 1.00 0.65 H new ATOM 0 HB2 ASP A 52 -1.063 9.838 -4.922 1.00 0.81 H new ATOM 0 HB3 ASP A 52 -1.021 8.123 -5.281 1.00 0.81 H new ATOM 840 N GLY A 53 1.371 10.516 -4.236 1.00 0.68 N ATOM 841 CA GLY A 53 2.458 11.289 -4.753 1.00 0.73 C ATOM 842 C GLY A 53 3.754 11.356 -4.021 1.00 0.72 C ATOM 843 O GLY A 53 4.737 11.928 -4.489 1.00 0.97 O ATOM 0 H GLY A 53 0.619 11.110 -3.886 1.00 0.68 H new ATOM 0 HA2 GLY A 53 2.673 10.913 -5.753 1.00 0.73 H new ATOM 0 HA3 GLY A 53 2.100 12.312 -4.867 1.00 0.73 H new ATOM 847 N ARG A 54 3.896 10.781 -2.814 1.00 0.64 N ATOM 848 CA ARG A 54 5.162 10.490 -2.216 1.00 0.63 C ATOM 849 C ARG A 54 5.646 9.135 -2.606 1.00 0.59 C ATOM 850 O ARG A 54 5.000 8.350 -3.298 1.00 0.62 O ATOM 851 CB ARG A 54 5.151 10.580 -0.681 1.00 0.69 C ATOM 852 CG ARG A 54 4.793 11.979 -0.175 1.00 0.82 C ATOM 853 CD ARG A 54 4.962 12.126 1.338 1.00 1.18 C ATOM 854 NE ARG A 54 4.056 13.233 1.752 1.00 1.50 N ATOM 855 CZ ARG A 54 4.423 14.489 2.139 1.00 2.00 C ATOM 856 NH1 ARG A 54 5.724 14.845 2.353 1.00 2.48 N ATOM 857 NH2 ARG A 54 3.484 15.418 2.485 1.00 2.49 N ATOM 0 H ARG A 54 3.102 10.509 -2.234 1.00 0.64 H new ATOM 0 HA ARG A 54 5.836 11.258 -2.594 1.00 0.63 H new ATOM 0 HB2 ARG A 54 4.435 9.860 -0.284 1.00 0.69 H new ATOM 0 HB3 ARG A 54 6.132 10.299 -0.297 1.00 0.69 H new ATOM 0 HG2 ARG A 54 5.421 12.714 -0.679 1.00 0.82 H new ATOM 0 HG3 ARG A 54 3.761 12.204 -0.444 1.00 0.82 H new ATOM 0 HD2 ARG A 54 4.704 11.199 1.850 1.00 1.18 H new ATOM 0 HD3 ARG A 54 5.997 12.354 1.594 1.00 1.18 H new ATOM 0 HE ARG A 54 3.056 13.031 1.746 1.00 1.50 H new ATOM 0 HH11 ARG A 54 6.468 14.159 2.224 1.00 2.48 H new ATOM 0 HH12 ARG A 54 5.952 15.796 2.642 1.00 2.48 H new ATOM 0 HH21 ARG A 54 2.493 15.177 2.456 1.00 2.49 H new ATOM 0 HH22 ARG A 54 3.773 16.353 2.772 1.00 2.49 H new ATOM 871 N THR A 55 6.918 8.853 -2.271 1.00 0.63 N ATOM 872 CA THR A 55 7.510 7.554 -2.354 1.00 0.61 C ATOM 873 C THR A 55 7.457 6.717 -1.122 1.00 0.59 C ATOM 874 O THR A 55 7.086 7.130 -0.024 1.00 0.64 O ATOM 875 CB THR A 55 8.905 7.554 -2.906 1.00 0.68 C ATOM 876 OG1 THR A 55 9.854 8.030 -1.963 1.00 0.75 O ATOM 877 CG2 THR A 55 8.973 8.452 -4.154 1.00 0.76 C ATOM 0 H THR A 55 7.563 9.564 -1.926 1.00 0.63 H new ATOM 0 HA THR A 55 6.844 7.073 -3.070 1.00 0.61 H new ATOM 0 HB THR A 55 9.149 6.521 -3.155 1.00 0.68 H new ATOM 0 HG1 THR A 55 9.450 8.741 -1.423 1.00 0.75 H new ATOM 0 HG21 THR A 55 9.988 8.448 -4.550 1.00 0.76 H new ATOM 0 HG22 THR A 55 8.286 8.075 -4.912 1.00 0.76 H new ATOM 0 HG23 THR A 55 8.693 9.470 -3.885 1.00 0.76 H new ATOM 885 N LEU A 56 7.850 5.440 -1.271 1.00 0.58 N ATOM 886 CA LEU A 56 8.161 4.556 -0.191 1.00 0.59 C ATOM 887 C LEU A 56 9.265 5.044 0.680 1.00 0.64 C ATOM 888 O LEU A 56 9.113 4.871 1.889 1.00 0.70 O ATOM 889 CB LEU A 56 8.578 3.182 -0.744 1.00 0.60 C ATOM 890 CG LEU A 56 7.462 2.555 -1.597 1.00 0.63 C ATOM 891 CD1 LEU A 56 7.978 1.947 -2.912 1.00 1.05 C ATOM 892 CD2 LEU A 56 6.666 1.560 -0.735 1.00 1.03 C ATOM 0 H LEU A 56 7.956 5.003 -2.187 1.00 0.58 H new ATOM 0 HA LEU A 56 7.255 4.495 0.412 1.00 0.59 H new ATOM 0 HB2 LEU A 56 9.480 3.290 -1.346 1.00 0.60 H new ATOM 0 HB3 LEU A 56 8.824 2.515 0.083 1.00 0.60 H new ATOM 0 HG LEU A 56 6.785 3.345 -1.921 1.00 0.63 H new ATOM 0 HD11 LEU A 56 7.143 1.521 -3.468 1.00 1.05 H new ATOM 0 HD12 LEU A 56 8.454 2.724 -3.510 1.00 1.05 H new ATOM 0 HD13 LEU A 56 8.704 1.164 -2.691 1.00 1.05 H new ATOM 0 HD21 LEU A 56 5.873 1.112 -1.334 1.00 1.03 H new ATOM 0 HD22 LEU A 56 7.333 0.778 -0.373 1.00 1.03 H new ATOM 0 HD23 LEU A 56 6.227 2.084 0.114 1.00 1.03 H new ATOM 904 N SER A 57 10.349 5.590 0.099 1.00 0.68 N ATOM 905 CA SER A 57 11.511 6.057 0.789 1.00 0.75 C ATOM 906 C SER A 57 11.220 7.193 1.710 1.00 0.76 C ATOM 907 O SER A 57 11.820 7.232 2.783 1.00 0.84 O ATOM 908 CB SER A 57 12.556 6.432 -0.276 1.00 0.84 C ATOM 909 OG SER A 57 13.766 6.418 0.466 1.00 1.19 O ATOM 0 H SER A 57 10.417 5.712 -0.911 1.00 0.68 H new ATOM 0 HA SER A 57 11.893 5.268 1.437 1.00 0.75 H new ATOM 0 HB2 SER A 57 12.575 5.715 -1.097 1.00 0.84 H new ATOM 0 HB3 SER A 57 12.358 7.411 -0.712 1.00 0.84 H new ATOM 0 HG SER A 57 14.514 6.646 -0.124 1.00 1.19 H new ATOM 915 N ASP A 58 10.313 8.128 1.378 1.00 0.75 N ATOM 916 CA ASP A 58 9.892 9.159 2.274 1.00 0.78 C ATOM 917 C ASP A 58 9.316 8.749 3.586 1.00 0.77 C ATOM 918 O ASP A 58 9.568 9.463 4.556 1.00 0.86 O ATOM 919 CB ASP A 58 8.855 9.985 1.493 1.00 0.83 C ATOM 920 CG ASP A 58 9.474 10.715 0.310 1.00 1.23 C ATOM 921 OD1 ASP A 58 10.205 11.713 0.547 1.00 1.86 O ATOM 922 OD2 ASP A 58 9.286 10.247 -0.845 1.00 1.90 O ATOM 0 H ASP A 58 9.861 8.168 0.464 1.00 0.75 H new ATOM 0 HA ASP A 58 10.791 9.698 2.572 1.00 0.78 H new ATOM 0 HB2 ASP A 58 8.062 9.327 1.137 1.00 0.83 H new ATOM 0 HB3 ASP A 58 8.391 10.709 2.163 1.00 0.83 H new ATOM 927 N TYR A 59 8.563 7.639 3.683 1.00 0.72 N ATOM 928 CA TYR A 59 7.965 7.136 4.882 1.00 0.73 C ATOM 929 C TYR A 59 8.889 6.183 5.557 1.00 0.76 C ATOM 930 O TYR A 59 8.508 5.691 6.617 1.00 0.89 O ATOM 931 CB TYR A 59 6.623 6.460 4.559 1.00 0.73 C ATOM 932 CG TYR A 59 5.537 7.397 4.153 1.00 0.67 C ATOM 933 CD1 TYR A 59 5.085 8.318 5.067 1.00 0.74 C ATOM 934 CD2 TYR A 59 5.139 7.321 2.840 1.00 0.67 C ATOM 935 CE1 TYR A 59 4.113 9.182 4.621 1.00 0.77 C ATOM 936 CE2 TYR A 59 4.126 8.171 2.460 1.00 0.70 C ATOM 937 CZ TYR A 59 3.656 9.131 3.325 1.00 0.74 C ATOM 938 OH TYR A 59 2.643 9.981 2.832 1.00 0.86 O ATOM 0 H TYR A 59 8.359 7.055 2.872 1.00 0.72 H new ATOM 0 HA TYR A 59 7.776 7.968 5.561 1.00 0.73 H new ATOM 0 HB2 TYR A 59 6.779 5.737 3.758 1.00 0.73 H new ATOM 0 HB3 TYR A 59 6.293 5.900 5.434 1.00 0.73 H new ATOM 0 HD1 TYR A 59 5.470 8.361 6.075 1.00 0.74 H new ATOM 0 HD2 TYR A 59 5.596 6.632 2.145 1.00 0.67 H new ATOM 0 HE1 TYR A 59 3.701 9.914 5.300 1.00 0.77 H new ATOM 0 HE2 TYR A 59 3.696 8.083 1.473 1.00 0.70 H new ATOM 0 HH TYR A 59 2.856 10.910 3.060 1.00 0.86 H new ATOM 948 N ASN A 60 10.095 5.878 5.044 1.00 0.74 N ATOM 949 CA ASN A 60 11.038 4.970 5.618 1.00 0.79 C ATOM 950 C ASN A 60 10.567 3.557 5.587 1.00 0.75 C ATOM 951 O ASN A 60 10.948 2.807 6.483 1.00 0.86 O ATOM 952 CB ASN A 60 11.540 5.317 7.030 1.00 0.95 C ATOM 953 CG ASN A 60 12.059 6.744 6.922 1.00 1.25 C ATOM 954 OD1 ASN A 60 12.970 7.124 6.188 1.00 1.84 O ATOM 955 ND2 ASN A 60 11.351 7.625 7.676 1.00 1.83 N ATOM 0 H ASN A 60 10.431 6.292 4.174 1.00 0.74 H new ATOM 0 HA ASN A 60 11.900 5.086 4.961 1.00 0.79 H new ATOM 0 HB2 ASN A 60 10.737 5.243 7.764 1.00 0.95 H new ATOM 0 HB3 ASN A 60 12.327 4.633 7.348 1.00 0.95 H new ATOM 0 HD21 ASN A 60 11.572 8.620 7.639 1.00 1.83 H new ATOM 0 HD22 ASN A 60 10.599 7.291 8.279 1.00 1.83 H new ATOM 962 N ILE A 61 9.687 3.158 4.651 1.00 0.67 N ATOM 963 CA ILE A 61 9.133 1.856 4.447 1.00 0.65 C ATOM 964 C ILE A 61 10.255 0.994 3.978 1.00 0.66 C ATOM 965 O ILE A 61 11.029 1.383 3.105 1.00 0.75 O ATOM 966 CB ILE A 61 7.968 1.821 3.503 1.00 0.63 C ATOM 967 CG1 ILE A 61 6.825 2.630 4.138 1.00 0.70 C ATOM 968 CG2 ILE A 61 7.528 0.374 3.224 1.00 0.72 C ATOM 969 CD1 ILE A 61 5.794 3.197 3.163 1.00 0.82 C ATOM 0 H ILE A 61 9.327 3.822 3.965 1.00 0.67 H new ATOM 0 HA ILE A 61 8.708 1.495 5.384 1.00 0.65 H new ATOM 0 HB ILE A 61 8.249 2.257 2.544 1.00 0.63 H new ATOM 0 HG12 ILE A 61 6.308 1.992 4.855 1.00 0.70 H new ATOM 0 HG13 ILE A 61 7.259 3.456 4.701 1.00 0.70 H new ATOM 0 HG21 ILE A 61 6.682 0.377 2.537 1.00 0.72 H new ATOM 0 HG22 ILE A 61 8.355 -0.178 2.778 1.00 0.72 H new ATOM 0 HG23 ILE A 61 7.235 -0.104 4.159 1.00 0.72 H new ATOM 0 HD11 ILE A 61 5.034 3.749 3.717 1.00 0.82 H new ATOM 0 HD12 ILE A 61 6.288 3.867 2.460 1.00 0.82 H new ATOM 0 HD13 ILE A 61 5.323 2.380 2.616 1.00 0.82 H new ATOM 981 N GLN A 62 10.576 -0.125 4.652 1.00 0.67 N ATOM 982 CA GLN A 62 11.754 -0.863 4.317 1.00 0.70 C ATOM 983 C GLN A 62 11.329 -2.261 4.029 1.00 0.62 C ATOM 984 O GLN A 62 10.120 -2.488 4.036 1.00 0.64 O ATOM 985 CB GLN A 62 12.713 -0.934 5.518 1.00 0.85 C ATOM 986 CG GLN A 62 12.100 -1.027 6.916 1.00 1.27 C ATOM 987 CD GLN A 62 13.104 -1.460 7.975 1.00 1.57 C ATOM 988 OE1 GLN A 62 13.178 -2.632 8.341 1.00 2.08 O ATOM 989 NE2 GLN A 62 13.918 -0.487 8.466 1.00 2.16 N ATOM 0 H GLN A 62 10.028 -0.515 5.419 1.00 0.67 H new ATOM 0 HA GLN A 62 12.252 -0.383 3.475 1.00 0.70 H new ATOM 0 HB2 GLN A 62 13.361 -1.799 5.378 1.00 0.85 H new ATOM 0 HB3 GLN A 62 13.351 -0.050 5.490 1.00 0.85 H new ATOM 0 HG2 GLN A 62 11.685 -0.057 7.191 1.00 1.27 H new ATOM 0 HG3 GLN A 62 11.271 -1.735 6.897 1.00 1.27 H new ATOM 0 HE21 GLN A 62 13.823 0.473 8.135 1.00 2.16 H new ATOM 0 HE22 GLN A 62 14.624 -0.717 9.165 1.00 2.16 H new ATOM 998 N LYS A 63 12.291 -3.194 3.914 1.00 0.64 N ATOM 999 CA LYS A 63 12.192 -4.607 3.719 1.00 0.62 C ATOM 1000 C LYS A 63 11.318 -5.263 4.731 1.00 0.59 C ATOM 1001 O LYS A 63 11.456 -5.012 5.927 1.00 0.66 O ATOM 1002 CB LYS A 63 13.575 -5.278 3.747 1.00 0.74 C ATOM 1003 CG LYS A 63 13.456 -6.767 3.418 1.00 0.89 C ATOM 1004 CD LYS A 63 14.794 -7.508 3.381 1.00 1.11 C ATOM 1005 CE LYS A 63 14.684 -8.975 2.963 1.00 1.47 C ATOM 1006 NZ LYS A 63 14.017 -9.947 3.858 1.00 2.12 N ATOM 0 H LYS A 63 13.270 -2.913 3.966 1.00 0.64 H new ATOM 0 HA LYS A 63 11.741 -4.738 2.735 1.00 0.62 H new ATOM 0 HB2 LYS A 63 14.236 -4.793 3.029 1.00 0.74 H new ATOM 0 HB3 LYS A 63 14.027 -5.152 4.731 1.00 0.74 H new ATOM 0 HG2 LYS A 63 12.811 -7.241 4.158 1.00 0.89 H new ATOM 0 HG3 LYS A 63 12.966 -6.876 2.451 1.00 0.89 H new ATOM 0 HD2 LYS A 63 15.463 -6.994 2.691 1.00 1.11 H new ATOM 0 HD3 LYS A 63 15.253 -7.456 4.368 1.00 1.11 H new ATOM 0 HE2 LYS A 63 14.162 -9.002 2.007 1.00 1.47 H new ATOM 0 HE3 LYS A 63 15.696 -9.339 2.784 1.00 1.47 H new ATOM 0 HZ1 LYS A 63 14.032 -10.890 3.420 1.00 2.12 H new ATOM 0 HZ2 LYS A 63 14.518 -9.981 4.769 1.00 2.12 H new ATOM 0 HZ3 LYS A 63 13.031 -9.654 4.015 1.00 2.12 H new ATOM 1020 N GLU A 64 10.441 -6.158 4.243 1.00 0.57 N ATOM 1021 CA GLU A 64 9.453 -6.925 4.935 1.00 0.58 C ATOM 1022 C GLU A 64 8.375 -6.106 5.557 1.00 0.56 C ATOM 1023 O GLU A 64 7.682 -6.550 6.470 1.00 0.70 O ATOM 1024 CB GLU A 64 9.935 -8.171 5.696 1.00 0.72 C ATOM 1025 CG GLU A 64 10.897 -7.719 6.796 1.00 0.96 C ATOM 1026 CD GLU A 64 11.291 -8.787 7.806 1.00 1.18 C ATOM 1027 OE1 GLU A 64 10.936 -9.980 7.605 1.00 1.71 O ATOM 1028 OE2 GLU A 64 12.058 -8.439 8.743 1.00 1.69 O ATOM 0 H GLU A 64 10.426 -6.366 3.244 1.00 0.57 H new ATOM 0 HA GLU A 64 8.926 -7.442 4.133 1.00 0.58 H new ATOM 0 HB2 GLU A 64 9.088 -8.704 6.128 1.00 0.72 H new ATOM 0 HB3 GLU A 64 10.433 -8.862 5.016 1.00 0.72 H new ATOM 0 HG2 GLU A 64 11.803 -7.337 6.326 1.00 0.96 H new ATOM 0 HG3 GLU A 64 10.441 -6.887 7.333 1.00 0.96 H new ATOM 1035 N SER A 65 8.184 -4.823 5.199 1.00 0.51 N ATOM 1036 CA SER A 65 7.271 -3.928 5.841 1.00 0.51 C ATOM 1037 C SER A 65 5.884 -4.312 5.455 1.00 0.43 C ATOM 1038 O SER A 65 5.686 -4.657 4.291 1.00 0.50 O ATOM 1039 CB SER A 65 7.336 -2.478 5.334 1.00 0.65 C ATOM 1040 OG SER A 65 8.449 -1.727 5.798 1.00 1.04 O ATOM 0 H SER A 65 8.690 -4.390 4.426 1.00 0.51 H new ATOM 0 HA SER A 65 7.526 -3.989 6.899 1.00 0.51 H new ATOM 0 HB2 SER A 65 7.355 -2.491 4.244 1.00 0.65 H new ATOM 0 HB3 SER A 65 6.422 -1.964 5.631 1.00 0.65 H new ATOM 0 HG SER A 65 9.279 -2.155 5.501 1.00 1.04 H new ATOM 1046 N THR A 66 4.998 -4.267 6.466 1.00 0.45 N ATOM 1047 CA THR A 66 3.637 -4.629 6.224 1.00 0.45 C ATOM 1048 C THR A 66 2.675 -3.490 6.264 1.00 0.43 C ATOM 1049 O THR A 66 2.294 -2.979 7.316 1.00 0.58 O ATOM 1050 CB THR A 66 3.099 -5.723 7.098 1.00 0.61 C ATOM 1051 OG1 THR A 66 3.909 -6.880 6.946 1.00 0.79 O ATOM 1052 CG2 THR A 66 1.670 -6.149 6.718 1.00 0.78 C ATOM 0 H THR A 66 5.214 -3.989 7.423 1.00 0.45 H new ATOM 0 HA THR A 66 3.704 -5.006 5.203 1.00 0.45 H new ATOM 0 HB THR A 66 3.099 -5.330 8.115 1.00 0.61 H new ATOM 0 HG1 THR A 66 3.564 -7.598 7.516 1.00 0.79 H new ATOM 0 HG21 THR A 66 1.337 -6.943 7.386 1.00 0.78 H new ATOM 0 HG22 THR A 66 1.000 -5.294 6.808 1.00 0.78 H new ATOM 0 HG23 THR A 66 1.660 -6.512 5.690 1.00 0.78 H new ATOM 1060 N LEU A 67 2.378 -3.029 5.037 1.00 0.38 N ATOM 1061 CA LEU A 67 1.469 -1.946 4.816 1.00 0.38 C ATOM 1062 C LEU A 67 0.070 -2.413 5.027 1.00 0.37 C ATOM 1063 O LEU A 67 -0.256 -3.564 4.742 1.00 0.50 O ATOM 1064 CB LEU A 67 1.668 -1.344 3.415 1.00 0.46 C ATOM 1065 CG LEU A 67 2.730 -0.235 3.323 1.00 0.65 C ATOM 1066 CD1 LEU A 67 4.082 -0.744 3.849 1.00 1.40 C ATOM 1067 CD2 LEU A 67 2.805 0.233 1.859 1.00 1.31 C ATOM 0 H LEU A 67 2.776 -3.415 4.181 1.00 0.38 H new ATOM 0 HA LEU A 67 1.673 -1.153 5.535 1.00 0.38 H new ATOM 0 HB2 LEU A 67 1.942 -2.145 2.729 1.00 0.46 H new ATOM 0 HB3 LEU A 67 0.715 -0.942 3.071 1.00 0.46 H new ATOM 0 HG LEU A 67 2.460 0.616 3.948 1.00 0.65 H new ATOM 0 HD11 LEU A 67 4.823 0.052 3.777 1.00 1.40 H new ATOM 0 HD12 LEU A 67 3.976 -1.049 4.890 1.00 1.40 H new ATOM 0 HD13 LEU A 67 4.407 -1.597 3.253 1.00 1.40 H new ATOM 0 HD21 LEU A 67 3.552 1.021 1.767 1.00 1.31 H new ATOM 0 HD22 LEU A 67 3.083 -0.607 1.222 1.00 1.31 H new ATOM 0 HD23 LEU A 67 1.833 0.617 1.550 1.00 1.31 H new ATOM 1079 N HIS A 68 -0.872 -1.573 5.491 1.00 0.35 N ATOM 1080 CA HIS A 68 -2.203 -1.987 5.808 1.00 0.37 C ATOM 1081 C HIS A 68 -3.156 -1.374 4.841 1.00 0.35 C ATOM 1082 O HIS A 68 -3.303 -0.155 4.760 1.00 0.48 O ATOM 1083 CB HIS A 68 -2.673 -1.759 7.255 1.00 0.49 C ATOM 1084 CG HIS A 68 -4.107 -2.085 7.549 1.00 0.75 C ATOM 1085 ND1 HIS A 68 -4.834 -3.150 7.058 1.00 1.35 N ATOM 1086 CD2 HIS A 68 -4.912 -1.518 8.487 1.00 1.48 C ATOM 1087 CE1 HIS A 68 -6.004 -3.195 7.750 1.00 1.41 C ATOM 1088 NE2 HIS A 68 -6.121 -2.177 8.582 1.00 1.51 N ATOM 0 H HIS A 68 -0.704 -0.580 5.650 1.00 0.35 H new ATOM 0 HA HIS A 68 -2.185 -3.073 5.719 1.00 0.37 H new ATOM 0 HB2 HIS A 68 -2.044 -2.355 7.916 1.00 0.49 H new ATOM 0 HB3 HIS A 68 -2.501 -0.713 7.509 1.00 0.49 H new ATOM 0 HD1 HIS A 68 -4.547 -3.786 6.314 1.00 1.35 H new ATOM 0 HD2 HIS A 68 -4.639 -0.660 9.083 1.00 1.48 H new ATOM 0 HE1 HIS A 68 -6.747 -3.970 7.633 1.00 1.41 H new ATOM 1096 N LEU A 69 -3.821 -2.223 4.038 1.00 0.36 N ATOM 1097 CA LEU A 69 -4.749 -1.849 3.017 1.00 0.38 C ATOM 1098 C LEU A 69 -6.168 -2.024 3.436 1.00 0.41 C ATOM 1099 O LEU A 69 -6.717 -3.121 3.532 1.00 0.56 O ATOM 1100 CB LEU A 69 -4.487 -2.663 1.738 1.00 0.48 C ATOM 1101 CG LEU A 69 -5.546 -2.606 0.625 1.00 0.56 C ATOM 1102 CD1 LEU A 69 -5.726 -1.201 0.025 1.00 1.01 C ATOM 1103 CD2 LEU A 69 -5.132 -3.585 -0.486 1.00 1.14 C ATOM 0 H LEU A 69 -3.703 -3.234 4.107 1.00 0.36 H new ATOM 0 HA LEU A 69 -4.594 -0.787 2.825 1.00 0.38 H new ATOM 0 HB2 LEU A 69 -3.539 -2.329 1.316 1.00 0.48 H new ATOM 0 HB3 LEU A 69 -4.358 -3.707 2.025 1.00 0.48 H new ATOM 0 HG LEU A 69 -6.504 -2.879 1.068 1.00 0.56 H new ATOM 0 HD11 LEU A 69 -6.488 -1.233 -0.754 1.00 1.01 H new ATOM 0 HD12 LEU A 69 -6.036 -0.508 0.807 1.00 1.01 H new ATOM 0 HD13 LEU A 69 -4.782 -0.865 -0.404 1.00 1.01 H new ATOM 0 HD21 LEU A 69 -5.871 -3.560 -1.287 1.00 1.14 H new ATOM 0 HD22 LEU A 69 -4.158 -3.296 -0.882 1.00 1.14 H new ATOM 0 HD23 LEU A 69 -5.073 -4.594 -0.078 1.00 1.14 H new ATOM 1115 N VAL A 70 -6.849 -0.869 3.539 1.00 0.45 N ATOM 1116 CA VAL A 70 -8.257 -0.844 3.785 1.00 0.56 C ATOM 1117 C VAL A 70 -9.033 -0.424 2.585 1.00 0.55 C ATOM 1118 O VAL A 70 -8.655 0.503 1.870 1.00 0.58 O ATOM 1119 CB VAL A 70 -8.566 0.135 4.879 1.00 0.77 C ATOM 1120 CG1 VAL A 70 -9.761 -0.413 5.675 1.00 1.23 C ATOM 1121 CG2 VAL A 70 -7.477 0.212 5.963 1.00 0.97 C ATOM 0 H VAL A 70 -6.421 0.053 3.451 1.00 0.45 H new ATOM 0 HA VAL A 70 -8.543 -1.859 4.060 1.00 0.56 H new ATOM 0 HB VAL A 70 -8.703 1.097 4.384 1.00 0.77 H new ATOM 0 HG11 VAL A 70 -10.010 0.279 6.480 1.00 1.23 H new ATOM 0 HG12 VAL A 70 -10.620 -0.523 5.013 1.00 1.23 H new ATOM 0 HG13 VAL A 70 -9.502 -1.384 6.098 1.00 1.23 H new ATOM 0 HG21 VAL A 70 -7.768 0.940 6.721 1.00 0.97 H new ATOM 0 HG22 VAL A 70 -7.356 -0.767 6.427 1.00 0.97 H new ATOM 0 HG23 VAL A 70 -6.534 0.518 5.510 1.00 0.97 H new ATOM 1131 N LEU A 71 -10.252 -0.955 2.387 1.00 0.73 N ATOM 1132 CA LEU A 71 -10.980 -0.624 1.202 1.00 0.84 C ATOM 1133 C LEU A 71 -11.962 0.467 1.459 1.00 0.85 C ATOM 1134 O LEU A 71 -12.902 0.245 2.220 1.00 1.03 O ATOM 1135 CB LEU A 71 -11.768 -1.846 0.699 1.00 1.26 C ATOM 1136 CG LEU A 71 -12.380 -1.723 -0.707 1.00 1.86 C ATOM 1137 CD1 LEU A 71 -11.336 -1.627 -1.832 1.00 1.95 C ATOM 1138 CD2 LEU A 71 -13.334 -2.915 -0.899 1.00 2.78 C ATOM 0 H LEU A 71 -10.723 -1.595 3.026 1.00 0.73 H new ATOM 0 HA LEU A 71 -10.251 -0.301 0.459 1.00 0.84 H new ATOM 0 HB2 LEU A 71 -11.105 -2.711 0.710 1.00 1.26 H new ATOM 0 HB3 LEU A 71 -12.571 -2.051 1.406 1.00 1.26 H new ATOM 0 HG LEU A 71 -12.923 -0.781 -0.776 1.00 1.86 H new ATOM 0 HD11 LEU A 71 -11.843 -1.543 -2.793 1.00 1.95 H new ATOM 0 HD12 LEU A 71 -10.710 -0.749 -1.674 1.00 1.95 H new ATOM 0 HD13 LEU A 71 -10.713 -2.522 -1.828 1.00 1.95 H new ATOM 0 HD21 LEU A 71 -13.789 -2.862 -1.888 1.00 2.78 H new ATOM 0 HD22 LEU A 71 -12.776 -3.847 -0.806 1.00 2.78 H new ATOM 0 HD23 LEU A 71 -14.115 -2.882 -0.139 1.00 2.78 H new ATOM 1150 N ARG A 72 -11.844 1.689 0.909 1.00 0.92 N ATOM 1151 CA ARG A 72 -12.729 2.811 0.941 1.00 1.10 C ATOM 1152 C ARG A 72 -13.841 2.658 -0.038 1.00 1.35 C ATOM 1153 O ARG A 72 -13.538 2.481 -1.217 1.00 1.56 O ATOM 1154 CB ARG A 72 -11.894 4.079 0.695 1.00 1.34 C ATOM 1155 CG ARG A 72 -12.714 5.371 0.669 1.00 1.65 C ATOM 1156 CD ARG A 72 -11.714 6.528 0.610 1.00 1.99 C ATOM 1157 NE ARG A 72 -12.547 7.759 0.711 1.00 2.54 N ATOM 1158 CZ ARG A 72 -12.319 8.898 1.429 1.00 2.98 C ATOM 1159 NH1 ARG A 72 -11.140 9.287 1.997 1.00 2.89 N ATOM 1160 NH2 ARG A 72 -13.316 9.826 1.515 1.00 3.75 N ATOM 0 H ARG A 72 -11.009 1.915 0.368 1.00 0.92 H new ATOM 0 HA ARG A 72 -13.211 2.884 1.916 1.00 1.10 H new ATOM 0 HB2 ARG A 72 -11.135 4.158 1.474 1.00 1.34 H new ATOM 0 HB3 ARG A 72 -11.368 3.976 -0.254 1.00 1.34 H new ATOM 0 HG2 ARG A 72 -13.378 5.390 -0.195 1.00 1.65 H new ATOM 0 HG3 ARG A 72 -13.342 5.448 1.556 1.00 1.65 H new ATOM 0 HD2 ARG A 72 -10.994 6.470 1.426 1.00 1.99 H new ATOM 0 HD3 ARG A 72 -11.145 6.511 -0.319 1.00 1.99 H new ATOM 0 HE ARG A 72 -13.410 7.750 0.167 1.00 2.54 H new ATOM 0 HH11 ARG A 72 -10.311 8.700 1.904 1.00 2.89 H new ATOM 0 HH12 ARG A 72 -11.088 10.165 2.514 1.00 2.89 H new ATOM 0 HH21 ARG A 72 -14.208 9.661 1.049 1.00 3.75 H new ATOM 0 HH22 ARG A 72 -13.169 10.685 2.046 1.00 3.75 H new ATOM 1174 N LEU A 73 -15.083 2.591 0.473 1.00 1.54 N ATOM 1175 CA LEU A 73 -16.234 2.700 -0.370 1.00 1.93 C ATOM 1176 C LEU A 73 -16.834 4.060 -0.472 1.00 2.13 C ATOM 1177 O LEU A 73 -16.584 4.909 0.382 1.00 2.57 O ATOM 1178 CB LEU A 73 -17.276 1.661 0.076 1.00 2.23 C ATOM 1179 CG LEU A 73 -16.731 0.265 0.422 1.00 2.50 C ATOM 1180 CD1 LEU A 73 -17.854 -0.643 0.948 1.00 2.79 C ATOM 1181 CD2 LEU A 73 -16.096 -0.308 -0.857 1.00 3.14 C ATOM 0 H LEU A 73 -15.290 2.462 1.463 1.00 1.54 H new ATOM 0 HA LEU A 73 -15.889 2.499 -1.384 1.00 1.93 H new ATOM 0 HB2 LEU A 73 -17.799 2.052 0.949 1.00 2.23 H new ATOM 0 HB3 LEU A 73 -18.016 1.554 -0.717 1.00 2.23 H new ATOM 0 HG LEU A 73 -15.985 0.327 1.214 1.00 2.50 H new ATOM 0 HD11 LEU A 73 -17.446 -1.625 1.186 1.00 2.79 H new ATOM 0 HD12 LEU A 73 -18.288 -0.202 1.846 1.00 2.79 H new ATOM 0 HD13 LEU A 73 -18.626 -0.746 0.185 1.00 2.79 H new ATOM 0 HD21 LEU A 73 -15.697 -1.301 -0.651 1.00 3.14 H new ATOM 0 HD22 LEU A 73 -16.852 -0.376 -1.640 1.00 3.14 H new ATOM 0 HD23 LEU A 73 -15.289 0.346 -1.187 1.00 3.14 H new ATOM 1193 N ARG A 74 -17.716 4.384 -1.435 1.00 2.32 N ATOM 1194 CA ARG A 74 -18.427 5.622 -1.516 1.00 2.55 C ATOM 1195 C ARG A 74 -19.426 5.695 -0.412 1.00 2.58 C ATOM 1196 O ARG A 74 -19.436 6.589 0.432 1.00 3.08 O ATOM 1197 CB ARG A 74 -19.058 5.733 -2.913 1.00 3.29 C ATOM 1198 CG ARG A 74 -18.043 5.766 -4.056 1.00 4.01 C ATOM 1199 CD ARG A 74 -18.875 5.904 -5.333 1.00 4.67 C ATOM 1200 NE ARG A 74 -17.979 5.507 -6.455 1.00 5.36 N ATOM 1201 CZ ARG A 74 -17.555 4.288 -6.900 1.00 6.04 C ATOM 1202 NH1 ARG A 74 -18.315 3.180 -6.665 1.00 6.20 N ATOM 1203 NH2 ARG A 74 -16.474 4.074 -7.707 1.00 6.80 N ATOM 0 H ARG A 74 -17.945 3.747 -2.198 1.00 2.32 H new ATOM 0 HA ARG A 74 -17.759 6.474 -1.388 1.00 2.55 H new ATOM 0 HB2 ARG A 74 -19.731 4.889 -3.064 1.00 3.29 H new ATOM 0 HB3 ARG A 74 -19.665 6.637 -2.955 1.00 3.29 H new ATOM 0 HG2 ARG A 74 -17.353 6.602 -3.944 1.00 4.01 H new ATOM 0 HG3 ARG A 74 -17.442 4.857 -4.075 1.00 4.01 H new ATOM 0 HD2 ARG A 74 -19.757 5.265 -5.294 1.00 4.67 H new ATOM 0 HD3 ARG A 74 -19.228 6.928 -5.460 1.00 4.67 H new ATOM 0 HE ARG A 74 -17.614 6.294 -6.992 1.00 5.36 H new ATOM 0 HH11 ARG A 74 -19.196 3.264 -6.159 1.00 6.20 H new ATOM 0 HH12 ARG A 74 -18.002 2.267 -6.996 1.00 6.20 H new ATOM 0 HH21 ARG A 74 -15.911 4.863 -8.025 1.00 6.80 H new ATOM 0 HH22 ARG A 74 -16.230 3.125 -7.991 1.00 6.80 H new ATOM 1217 N GLY A 75 -20.298 4.680 -0.280 1.00 2.73 N ATOM 1218 CA GLY A 75 -21.439 4.680 0.583 1.00 3.22 C ATOM 1219 C GLY A 75 -21.313 3.512 1.499 1.00 3.16 C ATOM 1220 O GLY A 75 -22.099 2.568 1.567 1.00 3.57 O ATOM 0 H GLY A 75 -20.201 3.811 -0.805 1.00 2.73 H new ATOM 0 HA2 GLY A 75 -21.489 5.609 1.152 1.00 3.22 H new ATOM 0 HA3 GLY A 75 -22.359 4.613 0.002 1.00 3.22 H new ATOM 1224 N GLY A 76 -20.251 3.481 2.324 1.00 3.14 N ATOM 1225 CA GLY A 76 -20.050 2.487 3.332 1.00 3.37 C ATOM 1226 C GLY A 76 -18.786 2.849 4.098 1.00 3.48 C ATOM 1227 O GLY A 76 -18.280 1.964 4.840 1.00 3.87 O ATOM 1228 OXT GLY A 76 -18.214 3.963 3.960 1.00 3.70 O ATOM 0 H GLY A 76 -19.504 4.175 2.287 1.00 3.14 H new ATOM 0 HA2 GLY A 76 -20.906 2.447 4.005 1.00 3.37 H new ATOM 0 HA3 GLY A 76 -19.953 1.500 2.881 1.00 3.37 H new TER 1232 GLY A 76