USER MOD reduce.3.24.130724 H: found=0, std=0, add=630, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 629 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 55 THR OG1 : rot 124:sc= 0.109 USER MOD Set 1.2: A 57 SER OG : rot 180:sc= 0.127 USER MOD Set 2.1: A 7 THR OG1 : rot 149:sc= 2.1 USER MOD Set 2.2: A 9 THR OG1 : rot 180:sc= 0.978 USER MOD Single : A 1 MET CE :methyl -132:sc= 0 (180deg=-0.0759) USER MOD Single : A 1 MET N :NH3+ -173:sc= 1.23 (180deg=1.2) USER MOD Single : A 2 GLN : amide:sc= -0.343 X(o=-0.34,f=-0.057) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 160:sc= 1.09 (180deg=0.601) USER MOD Single : A 12 THR OG1 : rot 180:sc= -0.595 USER MOD Single : A 14 THR OG1 : rot -68:sc= 0.149 USER MOD Single : A 20 SER OG : rot 180:sc= 0.0512 USER MOD Single : A 22 THR OG1 : rot -170:sc= 0.301 USER MOD Single : A 25 ASN : amide:sc= -0.295 X(o=-0.29,f=-0.018) USER MOD Single : A 27 LYS NZ :NH3+ 175:sc= 1.32 (180deg=1.22) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= -1.09 K(o=-1.1,f=-1.7) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= -0.335 K(o=-0.33,f=-1.6!) USER MOD Single : A 41 GLN : amide:sc= -0.0479 K(o=-0.048,f=-3.7!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= -0.0655 X(o=-0.066,f=0) USER MOD Single : A 59 TYR OH : rot 30:sc= 0.515 USER MOD Single : A 60 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 62 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot 95:sc= 1.31 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HE2:sc= 0.0014 X(o=0.0014,f=-0.12) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 12.939 -4.903 -3.960 1.00 0.78 N ATOM 2 CA MET A 1 12.658 -5.013 -2.512 1.00 0.70 C ATOM 3 C MET A 1 11.343 -5.656 -2.231 1.00 0.62 C ATOM 4 O MET A 1 10.347 -5.241 -2.820 1.00 0.68 O ATOM 5 CB MET A 1 12.799 -3.628 -1.858 1.00 0.75 C ATOM 6 CG MET A 1 12.797 -3.694 -0.329 1.00 0.79 C ATOM 7 SD MET A 1 13.018 -2.124 0.560 1.00 1.10 S ATOM 8 CE MET A 1 11.388 -1.369 0.302 1.00 0.84 C ATOM 0 H1 MET A 1 13.911 -4.560 -4.100 1.00 0.78 H new ATOM 0 H2 MET A 1 12.834 -5.837 -4.406 1.00 0.78 H new ATOM 0 H3 MET A 1 12.270 -4.235 -4.394 1.00 0.78 H new ATOM 0 HA MET A 1 13.395 -5.680 -2.064 1.00 0.70 H new ATOM 0 HB2 MET A 1 13.725 -3.164 -2.196 1.00 0.75 H new ATOM 0 HB3 MET A 1 11.982 -2.989 -2.191 1.00 0.75 H new ATOM 0 HG2 MET A 1 11.853 -4.135 -0.009 1.00 0.79 H new ATOM 0 HG3 MET A 1 13.589 -4.375 -0.017 1.00 0.79 H new ATOM 0 HE1 MET A 1 11.513 -0.339 -0.032 1.00 0.84 H new ATOM 0 HE2 MET A 1 10.842 -1.932 -0.455 1.00 0.84 H new ATOM 0 HE3 MET A 1 10.829 -1.382 1.237 1.00 0.84 H new ATOM 20 N GLN A 2 11.188 -6.622 -1.306 1.00 0.59 N ATOM 21 CA GLN A 2 9.864 -7.129 -1.118 1.00 0.56 C ATOM 22 C GLN A 2 9.158 -6.429 -0.008 1.00 0.50 C ATOM 23 O GLN A 2 9.734 -6.279 1.068 1.00 0.60 O ATOM 24 CB GLN A 2 9.867 -8.651 -0.899 1.00 0.71 C ATOM 25 CG GLN A 2 10.327 -9.488 -2.094 1.00 1.15 C ATOM 26 CD GLN A 2 11.798 -9.824 -1.890 1.00 1.30 C ATOM 27 OE1 GLN A 2 12.657 -9.512 -2.713 1.00 1.87 O ATOM 28 NE2 GLN A 2 12.092 -10.543 -0.774 1.00 1.72 N ATOM 0 H GLN A 2 11.922 -7.029 -0.725 1.00 0.59 H new ATOM 0 HA GLN A 2 9.312 -6.928 -2.036 1.00 0.56 H new ATOM 0 HB2 GLN A 2 10.512 -8.877 -0.050 1.00 0.71 H new ATOM 0 HB3 GLN A 2 8.859 -8.963 -0.626 1.00 0.71 H new ATOM 0 HG2 GLN A 2 9.735 -10.400 -2.172 1.00 1.15 H new ATOM 0 HG3 GLN A 2 10.187 -8.936 -3.023 1.00 1.15 H new ATOM 0 HE21 GLN A 2 11.353 -10.784 -0.113 1.00 1.72 H new ATOM 0 HE22 GLN A 2 13.051 -10.842 -0.598 1.00 1.72 H new ATOM 37 N ILE A 3 7.896 -6.006 -0.196 1.00 0.44 N ATOM 38 CA ILE A 3 7.013 -5.403 0.754 1.00 0.42 C ATOM 39 C ILE A 3 5.784 -6.244 0.796 1.00 0.40 C ATOM 40 O ILE A 3 5.549 -7.020 -0.130 1.00 0.50 O ATOM 41 CB ILE A 3 6.765 -3.934 0.581 1.00 0.48 C ATOM 42 CG1 ILE A 3 6.020 -3.606 -0.724 1.00 0.55 C ATOM 43 CG2 ILE A 3 8.086 -3.161 0.732 1.00 0.61 C ATOM 44 CD1 ILE A 3 5.209 -2.311 -0.693 1.00 0.72 C ATOM 0 H ILE A 3 7.450 -6.097 -1.109 1.00 0.44 H new ATOM 0 HA ILE A 3 7.498 -5.394 1.730 1.00 0.42 H new ATOM 0 HB ILE A 3 6.092 -3.605 1.373 1.00 0.48 H new ATOM 0 HG12 ILE A 3 6.746 -3.544 -1.534 1.00 0.55 H new ATOM 0 HG13 ILE A 3 5.349 -4.432 -0.960 1.00 0.55 H new ATOM 0 HG21 ILE A 3 7.900 -2.094 0.605 1.00 0.61 H new ATOM 0 HG22 ILE A 3 8.502 -3.342 1.723 1.00 0.61 H new ATOM 0 HG23 ILE A 3 8.794 -3.498 -0.025 1.00 0.61 H new ATOM 0 HD11 ILE A 3 4.720 -2.165 -1.656 1.00 0.72 H new ATOM 0 HD12 ILE A 3 4.455 -2.373 0.091 1.00 0.72 H new ATOM 0 HD13 ILE A 3 5.873 -1.470 -0.492 1.00 0.72 H new ATOM 56 N PHE A 4 4.983 -6.165 1.873 1.00 0.37 N ATOM 57 CA PHE A 4 3.805 -6.957 2.050 1.00 0.38 C ATOM 58 C PHE A 4 2.639 -6.096 2.394 1.00 0.39 C ATOM 59 O PHE A 4 2.534 -5.473 3.450 1.00 0.60 O ATOM 60 CB PHE A 4 3.925 -7.806 3.326 1.00 0.45 C ATOM 61 CG PHE A 4 5.032 -8.799 3.265 1.00 0.51 C ATOM 62 CD1 PHE A 4 5.054 -9.732 2.254 1.00 1.16 C ATOM 63 CD2 PHE A 4 6.006 -8.786 4.235 1.00 1.30 C ATOM 64 CE1 PHE A 4 6.080 -10.645 2.169 1.00 1.23 C ATOM 65 CE2 PHE A 4 7.085 -9.625 4.079 1.00 1.40 C ATOM 66 CZ PHE A 4 7.132 -10.532 3.048 1.00 0.85 C ATOM 0 H PHE A 4 5.161 -5.527 2.649 1.00 0.37 H new ATOM 0 HA PHE A 4 3.688 -7.527 1.128 1.00 0.38 H new ATOM 0 HB2 PHE A 4 4.083 -7.147 4.180 1.00 0.45 H new ATOM 0 HB3 PHE A 4 2.984 -8.330 3.497 1.00 0.45 H new ATOM 0 HD1 PHE A 4 4.260 -9.748 1.522 1.00 1.16 H new ATOM 0 HD2 PHE A 4 5.926 -8.136 5.094 1.00 1.30 H new ATOM 0 HE1 PHE A 4 6.060 -11.432 1.429 1.00 1.23 H new ATOM 0 HE2 PHE A 4 7.907 -9.570 4.777 1.00 1.40 H new ATOM 0 HZ PHE A 4 8.002 -11.161 2.927 1.00 0.85 H new ATOM 76 N VAL A 5 1.609 -6.196 1.536 1.00 0.35 N ATOM 77 CA VAL A 5 0.385 -5.504 1.795 1.00 0.35 C ATOM 78 C VAL A 5 -0.634 -6.429 2.365 1.00 0.35 C ATOM 79 O VAL A 5 -1.238 -7.305 1.747 1.00 0.46 O ATOM 80 CB VAL A 5 -0.166 -4.747 0.622 1.00 0.44 C ATOM 81 CG1 VAL A 5 -0.939 -3.481 1.027 1.00 0.58 C ATOM 82 CG2 VAL A 5 1.025 -4.436 -0.301 1.00 0.56 C ATOM 0 H VAL A 5 1.621 -6.746 0.677 1.00 0.35 H new ATOM 0 HA VAL A 5 0.633 -4.741 2.532 1.00 0.35 H new ATOM 0 HB VAL A 5 -0.909 -5.353 0.104 1.00 0.44 H new ATOM 0 HG11 VAL A 5 -1.311 -2.980 0.133 1.00 0.58 H new ATOM 0 HG12 VAL A 5 -1.779 -3.756 1.665 1.00 0.58 H new ATOM 0 HG13 VAL A 5 -0.276 -2.808 1.571 1.00 0.58 H new ATOM 0 HG21 VAL A 5 0.675 -3.884 -1.173 1.00 0.56 H new ATOM 0 HG22 VAL A 5 1.757 -3.835 0.239 1.00 0.56 H new ATOM 0 HG23 VAL A 5 1.488 -5.368 -0.624 1.00 0.56 H new ATOM 92 N LYS A 6 -0.880 -6.315 3.682 1.00 0.36 N ATOM 93 CA LYS A 6 -1.888 -7.084 4.344 1.00 0.39 C ATOM 94 C LYS A 6 -3.197 -6.375 4.279 1.00 0.46 C ATOM 95 O LYS A 6 -3.252 -5.150 4.365 1.00 0.53 O ATOM 96 CB LYS A 6 -1.440 -7.373 5.788 1.00 0.54 C ATOM 97 CG LYS A 6 -0.084 -8.074 5.882 1.00 1.22 C ATOM 98 CD LYS A 6 0.303 -8.304 7.344 1.00 1.37 C ATOM 99 CE LYS A 6 1.631 -9.052 7.485 1.00 1.93 C ATOM 100 NZ LYS A 6 1.973 -9.415 8.879 1.00 2.09 N ATOM 0 H LYS A 6 -0.372 -5.680 4.297 1.00 0.36 H new ATOM 0 HA LYS A 6 -2.024 -8.042 3.843 1.00 0.39 H new ATOM 0 HB2 LYS A 6 -1.393 -6.434 6.339 1.00 0.54 H new ATOM 0 HB3 LYS A 6 -2.193 -7.991 6.276 1.00 0.54 H new ATOM 0 HG2 LYS A 6 -0.125 -9.028 5.357 1.00 1.22 H new ATOM 0 HG3 LYS A 6 0.678 -7.471 5.389 1.00 1.22 H new ATOM 0 HD2 LYS A 6 0.374 -7.343 7.854 1.00 1.37 H new ATOM 0 HD3 LYS A 6 -0.485 -8.871 7.841 1.00 1.37 H new ATOM 0 HE2 LYS A 6 1.590 -9.960 6.884 1.00 1.93 H new ATOM 0 HE3 LYS A 6 2.430 -8.434 7.075 1.00 1.93 H new ATOM 0 HZ1 LYS A 6 2.883 -9.917 8.893 1.00 2.09 H new ATOM 0 HZ2 LYS A 6 2.045 -8.552 9.455 1.00 2.09 H new ATOM 0 HZ3 LYS A 6 1.231 -10.031 9.269 1.00 2.09 H new ATOM 114 N THR A 7 -4.201 -7.233 4.023 1.00 0.58 N ATOM 115 CA THR A 7 -5.566 -6.885 3.783 1.00 0.78 C ATOM 116 C THR A 7 -6.451 -6.830 4.981 1.00 0.94 C ATOM 117 O THR A 7 -6.033 -7.113 6.103 1.00 0.99 O ATOM 118 CB THR A 7 -6.164 -7.779 2.737 1.00 0.90 C ATOM 119 OG1 THR A 7 -6.400 -9.104 3.189 1.00 0.90 O ATOM 120 CG2 THR A 7 -5.320 -7.608 1.463 1.00 0.92 C ATOM 0 H THR A 7 -4.046 -8.240 3.981 1.00 0.58 H new ATOM 0 HA THR A 7 -5.518 -5.855 3.431 1.00 0.78 H new ATOM 0 HB THR A 7 -7.184 -7.484 2.493 1.00 0.90 H new ATOM 0 HG1 THR A 7 -7.176 -9.476 2.721 1.00 0.90 H new ATOM 0 HG21 THR A 7 -5.721 -8.243 0.673 1.00 0.92 H new ATOM 0 HG22 THR A 7 -5.351 -6.567 1.143 1.00 0.92 H new ATOM 0 HG23 THR A 7 -4.288 -7.893 1.669 1.00 0.92 H new ATOM 128 N LEU A 8 -7.757 -6.554 4.809 1.00 1.17 N ATOM 129 CA LEU A 8 -8.659 -6.845 5.879 1.00 1.39 C ATOM 130 C LEU A 8 -9.094 -8.270 5.908 1.00 1.44 C ATOM 131 O LEU A 8 -9.654 -8.741 6.898 1.00 1.60 O ATOM 132 CB LEU A 8 -9.916 -5.971 5.731 1.00 1.66 C ATOM 133 CG LEU A 8 -9.660 -4.509 6.136 1.00 2.11 C ATOM 134 CD1 LEU A 8 -10.727 -3.618 5.479 1.00 2.53 C ATOM 135 CD2 LEU A 8 -9.627 -4.390 7.669 1.00 2.43 C ATOM 0 H LEU A 8 -8.174 -6.149 3.971 1.00 1.17 H new ATOM 0 HA LEU A 8 -8.123 -6.638 6.805 1.00 1.39 H new ATOM 0 HB2 LEU A 8 -10.260 -6.005 4.697 1.00 1.66 H new ATOM 0 HB3 LEU A 8 -10.716 -6.382 6.347 1.00 1.66 H new ATOM 0 HG LEU A 8 -8.687 -4.169 5.781 1.00 2.11 H new ATOM 0 HD11 LEU A 8 -10.556 -2.579 5.759 1.00 2.53 H new ATOM 0 HD12 LEU A 8 -10.666 -3.717 4.395 1.00 2.53 H new ATOM 0 HD13 LEU A 8 -11.717 -3.926 5.816 1.00 2.53 H new ATOM 0 HD21 LEU A 8 -9.445 -3.353 7.950 1.00 2.43 H new ATOM 0 HD22 LEU A 8 -10.583 -4.715 8.080 1.00 2.43 H new ATOM 0 HD23 LEU A 8 -8.829 -5.018 8.066 1.00 2.43 H new ATOM 147 N THR A 9 -9.068 -8.913 4.727 1.00 1.41 N ATOM 148 CA THR A 9 -9.541 -10.237 4.469 1.00 1.51 C ATOM 149 C THR A 9 -8.802 -11.314 5.185 1.00 1.37 C ATOM 150 O THR A 9 -9.377 -11.983 6.043 1.00 1.62 O ATOM 151 CB THR A 9 -9.660 -10.648 3.030 1.00 1.65 C ATOM 152 OG1 THR A 9 -8.478 -10.630 2.246 1.00 1.89 O ATOM 153 CG2 THR A 9 -10.618 -9.647 2.361 1.00 2.08 C ATOM 0 H THR A 9 -8.687 -8.472 3.890 1.00 1.41 H new ATOM 0 HA THR A 9 -10.550 -10.142 4.870 1.00 1.51 H new ATOM 0 HB THR A 9 -9.982 -11.689 3.062 1.00 1.65 H new ATOM 0 HG1 THR A 9 -8.687 -10.918 1.333 1.00 1.89 H new ATOM 0 HG21 THR A 9 -10.737 -9.905 1.309 1.00 2.08 H new ATOM 0 HG22 THR A 9 -11.588 -9.685 2.856 1.00 2.08 H new ATOM 0 HG23 THR A 9 -10.208 -8.640 2.444 1.00 2.08 H new ATOM 161 N GLY A 10 -7.499 -11.445 4.881 1.00 1.18 N ATOM 162 CA GLY A 10 -6.623 -12.354 5.552 1.00 1.22 C ATOM 163 C GLY A 10 -5.568 -12.690 4.554 1.00 0.99 C ATOM 164 O GLY A 10 -5.070 -13.808 4.434 1.00 1.31 O ATOM 0 H GLY A 10 -7.042 -10.903 4.148 1.00 1.18 H new ATOM 0 HA2 GLY A 10 -6.191 -11.899 6.443 1.00 1.22 H new ATOM 0 HA3 GLY A 10 -7.156 -13.247 5.877 1.00 1.22 H new ATOM 168 N LYS A 11 -5.283 -11.697 3.692 1.00 0.73 N ATOM 169 CA LYS A 11 -4.412 -11.909 2.577 1.00 0.60 C ATOM 170 C LYS A 11 -3.217 -11.030 2.720 1.00 0.51 C ATOM 171 O LYS A 11 -3.274 -9.858 3.088 1.00 0.63 O ATOM 172 CB LYS A 11 -5.157 -11.540 1.283 1.00 0.75 C ATOM 173 CG LYS A 11 -4.459 -11.965 -0.010 1.00 0.87 C ATOM 174 CD LYS A 11 -5.242 -11.653 -1.288 1.00 1.04 C ATOM 175 CE LYS A 11 -4.956 -12.561 -2.486 1.00 1.30 C ATOM 176 NZ LYS A 11 -5.877 -12.257 -3.605 1.00 1.40 N ATOM 0 H LYS A 11 -5.654 -10.750 3.767 1.00 0.73 H new ATOM 0 HA LYS A 11 -4.101 -12.953 2.541 1.00 0.60 H new ATOM 0 HB2 LYS A 11 -6.147 -11.995 1.310 1.00 0.75 H new ATOM 0 HB3 LYS A 11 -5.303 -10.460 1.261 1.00 0.75 H new ATOM 0 HG2 LYS A 11 -3.489 -11.470 -0.064 1.00 0.87 H new ATOM 0 HG3 LYS A 11 -4.268 -13.037 0.031 1.00 0.87 H new ATOM 0 HD2 LYS A 11 -6.307 -11.708 -1.061 1.00 1.04 H new ATOM 0 HD3 LYS A 11 -5.031 -10.624 -1.578 1.00 1.04 H new ATOM 0 HE2 LYS A 11 -3.924 -12.428 -2.811 1.00 1.30 H new ATOM 0 HE3 LYS A 11 -5.065 -13.605 -2.192 1.00 1.30 H new ATOM 0 HZ1 LYS A 11 -5.474 -12.616 -4.494 1.00 1.40 H new ATOM 0 HZ2 LYS A 11 -6.796 -12.713 -3.432 1.00 1.40 H new ATOM 0 HZ3 LYS A 11 -6.009 -11.228 -3.676 1.00 1.40 H new ATOM 190 N THR A 12 -2.026 -11.645 2.610 1.00 0.49 N ATOM 191 CA THR A 12 -0.799 -10.910 2.651 1.00 0.48 C ATOM 192 C THR A 12 -0.308 -10.924 1.245 1.00 0.52 C ATOM 193 O THR A 12 0.128 -11.978 0.784 1.00 0.72 O ATOM 194 CB THR A 12 0.216 -11.455 3.612 1.00 0.64 C ATOM 195 OG1 THR A 12 -0.208 -11.302 4.959 1.00 0.77 O ATOM 196 CG2 THR A 12 1.621 -10.839 3.500 1.00 0.78 C ATOM 0 H THR A 12 -1.912 -12.652 2.493 1.00 0.49 H new ATOM 0 HA THR A 12 -0.968 -9.902 3.029 1.00 0.48 H new ATOM 0 HB THR A 12 0.290 -12.505 3.329 1.00 0.64 H new ATOM 0 HG1 THR A 12 0.474 -11.668 5.560 1.00 0.77 H new ATOM 0 HG21 THR A 12 2.280 -11.299 4.236 1.00 0.78 H new ATOM 0 HG22 THR A 12 2.016 -11.014 2.499 1.00 0.78 H new ATOM 0 HG23 THR A 12 1.564 -9.766 3.685 1.00 0.78 H new ATOM 204 N ILE A 13 -0.449 -9.844 0.456 1.00 0.48 N ATOM 205 CA ILE A 13 0.080 -9.833 -0.873 1.00 0.55 C ATOM 206 C ILE A 13 1.466 -9.288 -0.865 1.00 0.51 C ATOM 207 O ILE A 13 1.761 -8.236 -0.299 1.00 0.56 O ATOM 208 CB ILE A 13 -0.769 -9.041 -1.823 1.00 0.69 C ATOM 209 CG1 ILE A 13 -1.041 -7.555 -1.530 1.00 1.15 C ATOM 210 CG2 ILE A 13 -2.078 -9.834 -1.966 1.00 1.13 C ATOM 211 CD1 ILE A 13 -1.582 -6.703 -2.677 1.00 1.55 C ATOM 0 H ILE A 13 -0.925 -8.986 0.734 1.00 0.48 H new ATOM 0 HA ILE A 13 0.086 -10.865 -1.224 1.00 0.55 H new ATOM 0 HB ILE A 13 -0.188 -8.943 -2.740 1.00 0.69 H new ATOM 0 HG12 ILE A 13 -1.750 -7.498 -0.704 1.00 1.15 H new ATOM 0 HG13 ILE A 13 -0.111 -7.104 -1.184 1.00 1.15 H new ATOM 0 HG21 ILE A 13 -2.748 -9.311 -2.649 1.00 1.13 H new ATOM 0 HG22 ILE A 13 -1.861 -10.827 -2.360 1.00 1.13 H new ATOM 0 HG23 ILE A 13 -2.555 -9.928 -0.990 1.00 1.13 H new ATOM 0 HD11 ILE A 13 -1.728 -5.679 -2.332 1.00 1.55 H new ATOM 0 HD12 ILE A 13 -0.870 -6.710 -3.503 1.00 1.55 H new ATOM 0 HD13 ILE A 13 -2.534 -7.111 -3.015 1.00 1.55 H new ATOM 223 N THR A 14 2.383 -9.987 -1.558 1.00 0.55 N ATOM 224 CA THR A 14 3.719 -9.494 -1.689 1.00 0.54 C ATOM 225 C THR A 14 3.803 -8.676 -2.931 1.00 0.55 C ATOM 226 O THR A 14 3.133 -8.947 -3.925 1.00 0.72 O ATOM 227 CB THR A 14 4.708 -10.614 -1.820 1.00 0.67 C ATOM 228 OG1 THR A 14 4.494 -11.578 -0.798 1.00 1.08 O ATOM 229 CG2 THR A 14 6.223 -10.354 -1.798 1.00 1.03 C ATOM 0 H THR A 14 2.204 -10.878 -2.020 1.00 0.55 H new ATOM 0 HA THR A 14 3.954 -8.912 -0.798 1.00 0.54 H new ATOM 0 HB THR A 14 4.489 -10.911 -2.846 1.00 0.67 H new ATOM 0 HG1 THR A 14 4.735 -11.193 0.070 1.00 1.08 H new ATOM 0 HG21 THR A 14 6.756 -11.299 -1.907 1.00 1.03 H new ATOM 0 HG22 THR A 14 6.490 -9.690 -2.620 1.00 1.03 H new ATOM 0 HG23 THR A 14 6.499 -9.889 -0.851 1.00 1.03 H new ATOM 237 N LEU A 15 4.708 -7.679 -2.950 1.00 0.50 N ATOM 238 CA LEU A 15 4.898 -6.900 -4.134 1.00 0.55 C ATOM 239 C LEU A 15 6.354 -6.584 -4.192 1.00 0.52 C ATOM 240 O LEU A 15 7.032 -6.366 -3.189 1.00 0.58 O ATOM 241 CB LEU A 15 4.012 -5.642 -4.106 1.00 0.69 C ATOM 242 CG LEU A 15 2.498 -5.768 -4.343 1.00 0.76 C ATOM 243 CD1 LEU A 15 1.734 -4.474 -4.015 1.00 1.38 C ATOM 244 CD2 LEU A 15 2.167 -6.446 -5.684 1.00 1.55 C ATOM 0 H LEU A 15 5.298 -7.416 -2.161 1.00 0.50 H new ATOM 0 HA LEU A 15 4.600 -7.440 -5.033 1.00 0.55 H new ATOM 0 HB2 LEU A 15 4.151 -5.168 -3.134 1.00 0.69 H new ATOM 0 HB3 LEU A 15 4.402 -4.953 -4.855 1.00 0.69 H new ATOM 0 HG LEU A 15 2.101 -6.470 -3.610 1.00 0.76 H new ATOM 0 HD11 LEU A 15 0.670 -4.622 -4.201 1.00 1.38 H new ATOM 0 HD12 LEU A 15 1.886 -4.217 -2.967 1.00 1.38 H new ATOM 0 HD13 LEU A 15 2.103 -3.664 -4.644 1.00 1.38 H new ATOM 0 HD21 LEU A 15 1.085 -6.510 -5.802 1.00 1.55 H new ATOM 0 HD22 LEU A 15 2.587 -5.860 -6.501 1.00 1.55 H new ATOM 0 HD23 LEU A 15 2.594 -7.449 -5.700 1.00 1.55 H new ATOM 256 N GLU A 16 6.892 -6.662 -5.421 1.00 0.59 N ATOM 257 CA GLU A 16 8.173 -6.097 -5.712 1.00 0.63 C ATOM 258 C GLU A 16 8.184 -4.618 -5.900 1.00 0.65 C ATOM 259 O GLU A 16 7.493 -4.089 -6.769 1.00 0.81 O ATOM 260 CB GLU A 16 8.842 -6.762 -6.928 1.00 0.76 C ATOM 261 CG GLU A 16 9.347 -8.142 -6.499 1.00 1.41 C ATOM 262 CD GLU A 16 10.483 -8.617 -7.393 1.00 1.52 C ATOM 263 OE1 GLU A 16 10.276 -8.993 -8.577 1.00 1.95 O ATOM 264 OE2 GLU A 16 11.637 -8.512 -6.900 1.00 1.92 O ATOM 0 H GLU A 16 6.440 -7.117 -6.214 1.00 0.59 H new ATOM 0 HA GLU A 16 8.748 -6.306 -4.810 1.00 0.63 H new ATOM 0 HB2 GLU A 16 8.131 -6.855 -7.749 1.00 0.76 H new ATOM 0 HB3 GLU A 16 9.668 -6.150 -7.289 1.00 0.76 H new ATOM 0 HG2 GLU A 16 9.688 -8.101 -5.465 1.00 1.41 H new ATOM 0 HG3 GLU A 16 8.527 -8.860 -6.537 1.00 1.41 H new ATOM 271 N VAL A 17 8.871 -3.836 -5.048 1.00 0.61 N ATOM 272 CA VAL A 17 9.017 -2.414 -5.091 1.00 0.63 C ATOM 273 C VAL A 17 10.477 -2.128 -5.024 1.00 0.65 C ATOM 274 O VAL A 17 11.275 -2.880 -4.466 1.00 0.76 O ATOM 275 CB VAL A 17 8.254 -1.531 -4.149 1.00 0.70 C ATOM 276 CG1 VAL A 17 6.762 -1.895 -4.235 1.00 0.96 C ATOM 277 CG2 VAL A 17 8.698 -1.829 -2.708 1.00 0.92 C ATOM 0 H VAL A 17 9.370 -4.240 -4.255 1.00 0.61 H new ATOM 0 HA VAL A 17 8.527 -2.131 -6.023 1.00 0.63 H new ATOM 0 HB VAL A 17 8.431 -0.487 -4.409 1.00 0.70 H new ATOM 0 HG11 VAL A 17 6.193 -1.261 -3.555 1.00 0.96 H new ATOM 0 HG12 VAL A 17 6.408 -1.742 -5.255 1.00 0.96 H new ATOM 0 HG13 VAL A 17 6.626 -2.940 -3.956 1.00 0.96 H new ATOM 0 HG21 VAL A 17 8.147 -1.190 -2.018 1.00 0.92 H new ATOM 0 HG22 VAL A 17 8.497 -2.874 -2.474 1.00 0.92 H new ATOM 0 HG23 VAL A 17 9.766 -1.634 -2.609 1.00 0.92 H new ATOM 287 N GLU A 18 10.956 -1.014 -5.604 1.00 0.68 N ATOM 288 CA GLU A 18 12.200 -0.426 -5.215 1.00 0.74 C ATOM 289 C GLU A 18 12.031 0.659 -4.208 1.00 0.71 C ATOM 290 O GLU A 18 10.873 1.058 -4.086 1.00 0.74 O ATOM 291 CB GLU A 18 12.934 0.257 -6.382 1.00 0.88 C ATOM 292 CG GLU A 18 13.483 -0.667 -7.470 1.00 1.16 C ATOM 293 CD GLU A 18 14.432 0.082 -8.395 1.00 1.71 C ATOM 294 OE1 GLU A 18 13.992 0.646 -9.433 1.00 2.33 O ATOM 295 OE2 GLU A 18 15.668 0.022 -8.159 1.00 2.35 O ATOM 0 H GLU A 18 10.475 -0.515 -6.352 1.00 0.68 H new ATOM 0 HA GLU A 18 12.763 -1.272 -4.821 1.00 0.74 H new ATOM 0 HB2 GLU A 18 12.250 0.966 -6.848 1.00 0.88 H new ATOM 0 HB3 GLU A 18 13.763 0.835 -5.974 1.00 0.88 H new ATOM 0 HG2 GLU A 18 14.005 -1.506 -7.010 1.00 1.16 H new ATOM 0 HG3 GLU A 18 12.658 -1.083 -8.049 1.00 1.16 H new ATOM 302 N PRO A 19 12.952 1.149 -3.432 1.00 0.74 N ATOM 303 CA PRO A 19 12.673 2.121 -2.417 1.00 0.74 C ATOM 304 C PRO A 19 12.388 3.501 -2.903 1.00 0.70 C ATOM 305 O PRO A 19 11.859 4.302 -2.134 1.00 0.74 O ATOM 306 CB PRO A 19 13.861 2.124 -1.456 1.00 0.86 C ATOM 307 CG PRO A 19 14.584 0.792 -1.710 1.00 0.95 C ATOM 308 CD PRO A 19 14.139 0.368 -3.120 1.00 0.82 C ATOM 0 HA PRO A 19 11.742 1.824 -1.934 1.00 0.74 H new ATOM 0 HB2 PRO A 19 14.519 2.972 -1.645 1.00 0.86 H new ATOM 0 HB3 PRO A 19 13.530 2.202 -0.420 1.00 0.86 H new ATOM 0 HG2 PRO A 19 15.666 0.912 -1.656 1.00 0.95 H new ATOM 0 HG3 PRO A 19 14.309 0.044 -0.966 1.00 0.95 H new ATOM 0 HD2 PRO A 19 14.928 0.555 -3.848 1.00 0.82 H new ATOM 0 HD3 PRO A 19 13.921 -0.699 -3.153 1.00 0.82 H new ATOM 316 N SER A 20 12.840 3.786 -4.137 1.00 0.70 N ATOM 317 CA SER A 20 12.590 4.895 -5.005 1.00 0.74 C ATOM 318 C SER A 20 11.228 4.898 -5.609 1.00 0.71 C ATOM 319 O SER A 20 10.903 5.735 -6.450 1.00 0.80 O ATOM 320 CB SER A 20 13.579 4.962 -6.180 1.00 0.89 C ATOM 321 OG SER A 20 13.681 3.657 -6.730 1.00 1.45 O ATOM 0 H SER A 20 13.479 3.133 -4.590 1.00 0.70 H new ATOM 0 HA SER A 20 12.703 5.753 -4.343 1.00 0.74 H new ATOM 0 HB2 SER A 20 13.231 5.669 -6.933 1.00 0.89 H new ATOM 0 HB3 SER A 20 14.554 5.312 -5.840 1.00 0.89 H new ATOM 0 HG SER A 20 14.306 3.668 -7.485 1.00 1.45 H new ATOM 327 N ASP A 21 10.311 3.981 -5.250 1.00 0.70 N ATOM 328 CA ASP A 21 8.976 3.864 -5.753 1.00 0.73 C ATOM 329 C ASP A 21 7.969 4.538 -4.887 1.00 0.64 C ATOM 330 O ASP A 21 8.071 4.614 -3.664 1.00 0.66 O ATOM 331 CB ASP A 21 8.575 2.388 -5.904 1.00 0.87 C ATOM 332 CG ASP A 21 9.150 1.647 -7.103 1.00 1.05 C ATOM 333 OD1 ASP A 21 9.857 2.286 -7.928 1.00 1.50 O ATOM 334 OD2 ASP A 21 8.841 0.434 -7.239 1.00 1.69 O ATOM 0 H ASP A 21 10.521 3.266 -4.553 1.00 0.70 H new ATOM 0 HA ASP A 21 8.981 4.360 -6.724 1.00 0.73 H new ATOM 0 HB2 ASP A 21 8.875 1.859 -5.000 1.00 0.87 H new ATOM 0 HB3 ASP A 21 7.488 2.334 -5.959 1.00 0.87 H new ATOM 339 N THR A 22 7.090 5.264 -5.600 1.00 0.63 N ATOM 340 CA THR A 22 6.001 5.954 -4.981 1.00 0.58 C ATOM 341 C THR A 22 4.962 5.059 -4.399 1.00 0.53 C ATOM 342 O THR A 22 4.976 3.845 -4.597 1.00 0.58 O ATOM 343 CB THR A 22 5.424 7.019 -5.866 1.00 0.63 C ATOM 344 OG1 THR A 22 4.702 6.460 -6.953 1.00 0.70 O ATOM 345 CG2 THR A 22 6.616 7.841 -6.387 1.00 0.75 C ATOM 0 H THR A 22 7.134 5.374 -6.613 1.00 0.63 H new ATOM 0 HA THR A 22 6.437 6.462 -4.121 1.00 0.58 H new ATOM 0 HB THR A 22 4.719 7.636 -5.309 1.00 0.63 H new ATOM 0 HG1 THR A 22 4.475 7.167 -7.593 1.00 0.70 H new ATOM 0 HG21 THR A 22 6.253 8.635 -7.040 1.00 0.75 H new ATOM 0 HG22 THR A 22 7.151 8.280 -5.545 1.00 0.75 H new ATOM 0 HG23 THR A 22 7.290 7.191 -6.946 1.00 0.75 H new ATOM 353 N ILE A 23 3.947 5.573 -3.683 1.00 0.51 N ATOM 354 CA ILE A 23 2.876 4.792 -3.146 1.00 0.48 C ATOM 355 C ILE A 23 1.887 4.672 -4.255 1.00 0.48 C ATOM 356 O ILE A 23 1.210 3.662 -4.440 1.00 0.51 O ATOM 357 CB ILE A 23 2.323 5.521 -1.957 1.00 0.52 C ATOM 358 CG1 ILE A 23 3.346 5.771 -0.837 1.00 0.60 C ATOM 359 CG2 ILE A 23 1.093 4.825 -1.349 1.00 0.61 C ATOM 360 CD1 ILE A 23 4.172 4.565 -0.392 1.00 0.73 C ATOM 0 H ILE A 23 3.869 6.567 -3.470 1.00 0.51 H new ATOM 0 HA ILE A 23 3.171 3.800 -2.805 1.00 0.48 H new ATOM 0 HB ILE A 23 2.031 6.487 -2.369 1.00 0.52 H new ATOM 0 HG12 ILE A 23 4.031 6.552 -1.168 1.00 0.60 H new ATOM 0 HG13 ILE A 23 2.814 6.160 0.031 1.00 0.60 H new ATOM 0 HG21 ILE A 23 0.737 5.398 -0.493 1.00 0.61 H new ATOM 0 HG22 ILE A 23 0.303 4.763 -2.098 1.00 0.61 H new ATOM 0 HG23 ILE A 23 1.366 3.821 -1.025 1.00 0.61 H new ATOM 0 HD11 ILE A 23 4.857 4.866 0.401 1.00 0.73 H new ATOM 0 HD12 ILE A 23 3.507 3.785 -0.021 1.00 0.73 H new ATOM 0 HD13 ILE A 23 4.743 4.183 -1.238 1.00 0.73 H new ATOM 372 N GLU A 24 1.806 5.666 -5.157 1.00 0.50 N ATOM 373 CA GLU A 24 1.180 5.599 -6.441 1.00 0.53 C ATOM 374 C GLU A 24 1.540 4.433 -7.298 1.00 0.50 C ATOM 375 O GLU A 24 0.671 3.683 -7.739 1.00 0.55 O ATOM 376 CB GLU A 24 1.271 6.947 -7.175 1.00 0.64 C ATOM 377 CG GLU A 24 0.601 6.849 -8.548 1.00 0.95 C ATOM 378 CD GLU A 24 0.521 8.269 -9.090 1.00 1.05 C ATOM 379 OE1 GLU A 24 -0.349 9.099 -8.715 1.00 1.56 O ATOM 380 OE2 GLU A 24 1.335 8.603 -9.992 1.00 1.62 O ATOM 0 H GLU A 24 2.209 6.585 -4.974 1.00 0.50 H new ATOM 0 HA GLU A 24 0.131 5.398 -6.222 1.00 0.53 H new ATOM 0 HB2 GLU A 24 0.790 7.725 -6.582 1.00 0.64 H new ATOM 0 HB3 GLU A 24 2.316 7.236 -7.292 1.00 0.64 H new ATOM 0 HG2 GLU A 24 1.178 6.210 -9.217 1.00 0.95 H new ATOM 0 HG3 GLU A 24 -0.393 6.409 -8.465 1.00 0.95 H new ATOM 387 N ASN A 25 2.831 4.103 -7.472 1.00 0.51 N ATOM 388 CA ASN A 25 3.222 2.857 -8.055 1.00 0.52 C ATOM 389 C ASN A 25 2.610 1.648 -7.435 1.00 0.47 C ATOM 390 O ASN A 25 2.078 0.783 -8.129 1.00 0.53 O ATOM 391 CB ASN A 25 4.743 2.633 -8.118 1.00 0.64 C ATOM 392 CG ASN A 25 5.455 3.655 -8.993 1.00 1.23 C ATOM 393 OD1 ASN A 25 6.600 3.991 -8.693 1.00 2.13 O ATOM 394 ND2 ASN A 25 4.980 3.903 -10.242 1.00 1.57 N ATOM 0 H ASN A 25 3.611 4.704 -7.207 1.00 0.51 H new ATOM 0 HA ASN A 25 2.829 2.968 -9.066 1.00 0.52 H new ATOM 0 HB2 ASN A 25 5.154 2.676 -7.109 1.00 0.64 H new ATOM 0 HB3 ASN A 25 4.943 1.632 -8.501 1.00 0.64 H new ATOM 0 HD21 ASN A 25 5.573 4.367 -10.930 1.00 1.57 H new ATOM 0 HD22 ASN A 25 4.031 3.625 -10.491 1.00 1.57 H new ATOM 401 N VAL A 26 2.692 1.554 -6.096 1.00 0.45 N ATOM 402 CA VAL A 26 2.137 0.519 -5.280 1.00 0.44 C ATOM 403 C VAL A 26 0.671 0.306 -5.434 1.00 0.40 C ATOM 404 O VAL A 26 0.335 -0.866 -5.585 1.00 0.44 O ATOM 405 CB VAL A 26 2.517 0.601 -3.831 1.00 0.50 C ATOM 406 CG1 VAL A 26 1.883 -0.467 -2.921 1.00 0.60 C ATOM 407 CG2 VAL A 26 4.047 0.646 -3.681 1.00 0.62 C ATOM 0 H VAL A 26 3.184 2.256 -5.543 1.00 0.45 H new ATOM 0 HA VAL A 26 2.617 -0.370 -5.688 1.00 0.44 H new ATOM 0 HB VAL A 26 2.088 1.536 -3.470 1.00 0.50 H new ATOM 0 HG11 VAL A 26 2.222 -0.319 -1.896 1.00 0.60 H new ATOM 0 HG12 VAL A 26 0.797 -0.380 -2.960 1.00 0.60 H new ATOM 0 HG13 VAL A 26 2.180 -1.459 -3.262 1.00 0.60 H new ATOM 0 HG21 VAL A 26 4.307 0.705 -2.624 1.00 0.62 H new ATOM 0 HG22 VAL A 26 4.481 -0.256 -4.112 1.00 0.62 H new ATOM 0 HG23 VAL A 26 4.438 1.521 -4.201 1.00 0.62 H new ATOM 417 N LYS A 27 -0.144 1.374 -5.509 1.00 0.40 N ATOM 418 CA LYS A 27 -1.552 1.355 -5.758 1.00 0.41 C ATOM 419 C LYS A 27 -1.981 0.841 -7.089 1.00 0.38 C ATOM 420 O LYS A 27 -2.905 0.051 -7.278 1.00 0.42 O ATOM 421 CB LYS A 27 -2.260 2.692 -5.480 1.00 0.51 C ATOM 422 CG LYS A 27 -2.088 3.275 -4.076 1.00 0.76 C ATOM 423 CD LYS A 27 -2.931 4.524 -3.813 1.00 0.82 C ATOM 424 CE LYS A 27 -2.790 5.015 -2.371 1.00 1.22 C ATOM 425 NZ LYS A 27 -3.458 6.333 -2.451 1.00 1.11 N ATOM 0 H LYS A 27 0.210 2.323 -5.386 1.00 0.40 H new ATOM 0 HA LYS A 27 -1.875 0.620 -5.021 1.00 0.41 H new ATOM 0 HB2 LYS A 27 -1.899 3.426 -6.201 1.00 0.51 H new ATOM 0 HB3 LYS A 27 -3.326 2.559 -5.666 1.00 0.51 H new ATOM 0 HG2 LYS A 27 -2.349 2.512 -3.343 1.00 0.76 H new ATOM 0 HG3 LYS A 27 -1.037 3.519 -3.922 1.00 0.76 H new ATOM 0 HD2 LYS A 27 -2.629 5.317 -4.497 1.00 0.82 H new ATOM 0 HD3 LYS A 27 -3.978 4.305 -4.021 1.00 0.82 H new ATOM 0 HE2 LYS A 27 -3.278 4.349 -1.660 1.00 1.22 H new ATOM 0 HE3 LYS A 27 -1.747 5.100 -2.065 1.00 1.22 H new ATOM 0 HZ1 LYS A 27 -3.511 6.754 -1.501 1.00 1.11 H new ATOM 0 HZ2 LYS A 27 -2.915 6.960 -3.078 1.00 1.11 H new ATOM 0 HZ3 LYS A 27 -4.419 6.213 -2.830 1.00 1.11 H new ATOM 439 N ALA A 28 -1.232 1.236 -8.133 1.00 0.39 N ATOM 440 CA ALA A 28 -1.209 0.742 -9.475 1.00 0.39 C ATOM 441 C ALA A 28 -0.927 -0.713 -9.628 1.00 0.36 C ATOM 442 O ALA A 28 -1.577 -1.473 -10.342 1.00 0.42 O ATOM 443 CB ALA A 28 -0.206 1.593 -10.273 1.00 0.51 C ATOM 0 H ALA A 28 -0.561 1.996 -8.018 1.00 0.39 H new ATOM 0 HA ALA A 28 -2.223 0.838 -9.864 1.00 0.39 H new ATOM 0 HB1 ALA A 28 -0.167 1.239 -11.303 1.00 0.51 H new ATOM 0 HB2 ALA A 28 -0.522 2.636 -10.260 1.00 0.51 H new ATOM 0 HB3 ALA A 28 0.783 1.508 -9.822 1.00 0.51 H new ATOM 449 N LYS A 29 0.054 -1.275 -8.899 1.00 0.39 N ATOM 450 CA LYS A 29 0.365 -2.664 -8.755 1.00 0.43 C ATOM 451 C LYS A 29 -0.757 -3.479 -8.208 1.00 0.44 C ATOM 452 O LYS A 29 -1.058 -4.573 -8.685 1.00 0.54 O ATOM 453 CB LYS A 29 1.676 -2.816 -7.967 1.00 0.54 C ATOM 454 CG LYS A 29 2.690 -3.791 -8.568 1.00 0.65 C ATOM 455 CD LYS A 29 4.055 -3.693 -7.885 1.00 1.08 C ATOM 456 CE LYS A 29 4.662 -2.293 -8.003 1.00 1.24 C ATOM 457 NZ LYS A 29 5.125 -1.953 -9.367 1.00 1.44 N ATOM 0 H LYS A 29 0.693 -0.695 -8.356 1.00 0.39 H new ATOM 0 HA LYS A 29 0.515 -3.080 -9.751 1.00 0.43 H new ATOM 0 HB2 LYS A 29 2.145 -1.836 -7.882 1.00 0.54 H new ATOM 0 HB3 LYS A 29 1.437 -3.144 -6.955 1.00 0.54 H new ATOM 0 HG2 LYS A 29 2.312 -4.809 -8.477 1.00 0.65 H new ATOM 0 HG3 LYS A 29 2.802 -3.587 -9.633 1.00 0.65 H new ATOM 0 HD2 LYS A 29 3.952 -3.955 -6.832 1.00 1.08 H new ATOM 0 HD3 LYS A 29 4.735 -4.420 -8.329 1.00 1.08 H new ATOM 0 HE2 LYS A 29 3.921 -1.559 -7.688 1.00 1.24 H new ATOM 0 HE3 LYS A 29 5.503 -2.213 -7.314 1.00 1.24 H new ATOM 0 HZ1 LYS A 29 5.523 -0.992 -9.369 1.00 1.44 H new ATOM 0 HZ2 LYS A 29 5.855 -2.631 -9.665 1.00 1.44 H new ATOM 0 HZ3 LYS A 29 4.322 -1.997 -10.027 1.00 1.44 H new ATOM 471 N ILE A 30 -1.517 -2.801 -7.331 1.00 0.41 N ATOM 472 CA ILE A 30 -2.680 -3.416 -6.770 1.00 0.44 C ATOM 473 C ILE A 30 -3.786 -3.359 -7.766 1.00 0.45 C ATOM 474 O ILE A 30 -4.627 -4.257 -7.804 1.00 0.56 O ATOM 475 CB ILE A 30 -3.046 -2.915 -5.404 1.00 0.45 C ATOM 476 CG1 ILE A 30 -1.834 -3.040 -4.466 1.00 0.52 C ATOM 477 CG2 ILE A 30 -4.325 -3.498 -4.777 1.00 0.56 C ATOM 478 CD1 ILE A 30 -1.852 -2.318 -3.120 1.00 1.32 C ATOM 0 H ILE A 30 -1.334 -1.849 -7.015 1.00 0.41 H new ATOM 0 HA ILE A 30 -2.454 -4.464 -6.573 1.00 0.44 H new ATOM 0 HB ILE A 30 -3.311 -1.867 -5.545 1.00 0.45 H new ATOM 0 HG12 ILE A 30 -1.682 -4.101 -4.267 1.00 0.52 H new ATOM 0 HG13 ILE A 30 -0.959 -2.690 -5.014 1.00 0.52 H new ATOM 0 HG21 ILE A 30 -4.481 -3.058 -3.792 1.00 0.56 H new ATOM 0 HG22 ILE A 30 -5.179 -3.271 -5.415 1.00 0.56 H new ATOM 0 HG23 ILE A 30 -4.222 -4.579 -4.679 1.00 0.56 H new ATOM 0 HD11 ILE A 30 -0.921 -2.515 -2.589 1.00 1.32 H new ATOM 0 HD12 ILE A 30 -1.957 -1.245 -3.284 1.00 1.32 H new ATOM 0 HD13 ILE A 30 -2.692 -2.678 -2.525 1.00 1.32 H new ATOM 490 N GLN A 31 -3.782 -2.302 -8.599 1.00 0.41 N ATOM 491 CA GLN A 31 -4.759 -2.147 -9.631 1.00 0.48 C ATOM 492 C GLN A 31 -4.635 -3.088 -10.779 1.00 0.52 C ATOM 493 O GLN A 31 -5.619 -3.588 -11.323 1.00 0.66 O ATOM 494 CB GLN A 31 -4.759 -0.678 -10.085 1.00 0.52 C ATOM 495 CG GLN A 31 -6.069 -0.276 -10.765 1.00 0.70 C ATOM 496 CD GLN A 31 -5.943 0.913 -11.707 1.00 0.97 C ATOM 497 OE1 GLN A 31 -4.904 1.544 -11.896 1.00 1.70 O ATOM 498 NE2 GLN A 31 -7.022 1.298 -12.438 1.00 1.43 N ATOM 0 H GLN A 31 -3.095 -1.549 -8.556 1.00 0.41 H new ATOM 0 HA GLN A 31 -5.722 -2.417 -9.199 1.00 0.48 H new ATOM 0 HB2 GLN A 31 -4.589 -0.034 -9.222 1.00 0.52 H new ATOM 0 HB3 GLN A 31 -3.930 -0.514 -10.774 1.00 0.52 H new ATOM 0 HG2 GLN A 31 -6.452 -1.130 -11.324 1.00 0.70 H new ATOM 0 HG3 GLN A 31 -6.807 -0.041 -9.998 1.00 0.70 H new ATOM 0 HE21 GLN A 31 -7.913 0.814 -12.326 1.00 1.43 H new ATOM 0 HE22 GLN A 31 -6.941 2.071 -13.098 1.00 1.43 H new ATOM 507 N ASP A 32 -3.387 -3.346 -11.209 1.00 0.50 N ATOM 508 CA ASP A 32 -3.102 -4.408 -12.123 1.00 0.60 C ATOM 509 C ASP A 32 -3.516 -5.762 -11.661 1.00 0.65 C ATOM 510 O ASP A 32 -4.219 -6.470 -12.380 1.00 0.81 O ATOM 511 CB ASP A 32 -1.631 -4.317 -12.563 1.00 0.67 C ATOM 512 CG ASP A 32 -1.181 -5.285 -13.648 1.00 0.91 C ATOM 513 OD1 ASP A 32 -1.968 -5.416 -14.623 1.00 1.55 O ATOM 514 OD2 ASP A 32 -0.140 -5.976 -13.481 1.00 1.51 O ATOM 0 H ASP A 32 -2.567 -2.812 -10.920 1.00 0.50 H new ATOM 0 HA ASP A 32 -3.735 -4.266 -12.999 1.00 0.60 H new ATOM 0 HB2 ASP A 32 -1.443 -3.302 -12.913 1.00 0.67 H new ATOM 0 HB3 ASP A 32 -1.003 -4.473 -11.686 1.00 0.67 H new ATOM 519 N LYS A 33 -3.096 -6.146 -10.442 1.00 0.62 N ATOM 520 CA LYS A 33 -3.217 -7.428 -9.820 1.00 0.73 C ATOM 521 C LYS A 33 -4.617 -7.770 -9.438 1.00 0.69 C ATOM 522 O LYS A 33 -5.207 -8.727 -9.935 1.00 0.83 O ATOM 523 CB LYS A 33 -2.334 -7.503 -8.563 1.00 0.85 C ATOM 524 CG LYS A 33 -2.047 -8.878 -7.958 1.00 1.31 C ATOM 525 CD LYS A 33 -1.023 -8.739 -6.829 1.00 1.71 C ATOM 526 CE LYS A 33 -0.387 -10.041 -6.338 1.00 2.26 C ATOM 527 NZ LYS A 33 0.569 -10.688 -7.263 1.00 2.62 N ATOM 0 H LYS A 33 -2.621 -5.484 -9.829 1.00 0.62 H new ATOM 0 HA LYS A 33 -2.889 -8.151 -10.567 1.00 0.73 H new ATOM 0 HB2 LYS A 33 -1.377 -7.039 -8.801 1.00 0.85 H new ATOM 0 HB3 LYS A 33 -2.802 -6.892 -7.791 1.00 0.85 H new ATOM 0 HG2 LYS A 33 -2.968 -9.317 -7.575 1.00 1.31 H new ATOM 0 HG3 LYS A 33 -1.667 -9.552 -8.726 1.00 1.31 H new ATOM 0 HD2 LYS A 33 -0.228 -8.074 -7.166 1.00 1.71 H new ATOM 0 HD3 LYS A 33 -1.508 -8.253 -5.983 1.00 1.71 H new ATOM 0 HE2 LYS A 33 0.128 -9.838 -5.399 1.00 2.26 H new ATOM 0 HE3 LYS A 33 -1.185 -10.750 -6.117 1.00 2.26 H new ATOM 0 HZ1 LYS A 33 0.937 -11.559 -6.829 1.00 2.62 H new ATOM 0 HZ2 LYS A 33 0.086 -10.922 -8.154 1.00 2.62 H new ATOM 0 HZ3 LYS A 33 1.358 -10.038 -7.457 1.00 2.62 H new ATOM 541 N GLU A 34 -5.161 -7.108 -8.401 1.00 0.63 N ATOM 542 CA GLU A 34 -6.323 -7.531 -7.685 1.00 0.67 C ATOM 543 C GLU A 34 -7.569 -6.967 -8.278 1.00 0.69 C ATOM 544 O GLU A 34 -8.611 -7.619 -8.267 1.00 0.95 O ATOM 545 CB GLU A 34 -6.247 -7.034 -6.231 1.00 0.73 C ATOM 546 CG GLU A 34 -5.201 -7.670 -5.314 1.00 0.83 C ATOM 547 CD GLU A 34 -5.499 -9.130 -5.008 1.00 0.95 C ATOM 548 OE1 GLU A 34 -5.169 -9.983 -5.874 1.00 1.37 O ATOM 549 OE2 GLU A 34 -6.040 -9.418 -3.906 1.00 1.48 O ATOM 0 H GLU A 34 -4.771 -6.235 -8.045 1.00 0.63 H new ATOM 0 HA GLU A 34 -6.352 -8.619 -7.735 1.00 0.67 H new ATOM 0 HB2 GLU A 34 -6.064 -5.960 -6.253 1.00 0.73 H new ATOM 0 HB3 GLU A 34 -7.226 -7.181 -5.775 1.00 0.73 H new ATOM 0 HG2 GLU A 34 -4.219 -7.594 -5.782 1.00 0.83 H new ATOM 0 HG3 GLU A 34 -5.153 -7.110 -4.380 1.00 0.83 H new ATOM 556 N GLY A 35 -7.605 -5.743 -8.836 1.00 0.63 N ATOM 557 CA GLY A 35 -8.764 -5.220 -9.491 1.00 0.68 C ATOM 558 C GLY A 35 -9.212 -4.084 -8.638 1.00 0.76 C ATOM 559 O GLY A 35 -10.198 -3.434 -8.983 1.00 1.12 O ATOM 0 H GLY A 35 -6.811 -5.103 -8.832 1.00 0.63 H new ATOM 0 HA2 GLY A 35 -8.529 -4.885 -10.501 1.00 0.68 H new ATOM 0 HA3 GLY A 35 -9.543 -5.978 -9.579 1.00 0.68 H new ATOM 563 N ILE A 36 -8.456 -3.717 -7.588 1.00 0.70 N ATOM 564 CA ILE A 36 -8.865 -2.695 -6.674 1.00 0.76 C ATOM 565 C ILE A 36 -8.573 -1.369 -7.287 1.00 0.71 C ATOM 566 O ILE A 36 -7.444 -1.173 -7.735 1.00 0.73 O ATOM 567 CB ILE A 36 -8.174 -2.906 -5.360 1.00 0.88 C ATOM 568 CG1 ILE A 36 -8.479 -4.338 -4.889 1.00 0.91 C ATOM 569 CG2 ILE A 36 -8.735 -1.831 -4.414 1.00 1.55 C ATOM 570 CD1 ILE A 36 -7.909 -4.587 -3.494 1.00 1.16 C ATOM 0 H ILE A 36 -7.551 -4.134 -7.370 1.00 0.70 H new ATOM 0 HA ILE A 36 -9.936 -2.735 -6.476 1.00 0.76 H new ATOM 0 HB ILE A 36 -7.089 -2.809 -5.408 1.00 0.88 H new ATOM 0 HG12 ILE A 36 -9.557 -4.500 -4.880 1.00 0.91 H new ATOM 0 HG13 ILE A 36 -8.055 -5.054 -5.593 1.00 0.91 H new ATOM 0 HG21 ILE A 36 -8.269 -1.930 -3.433 1.00 1.55 H new ATOM 0 HG22 ILE A 36 -8.520 -0.842 -4.819 1.00 1.55 H new ATOM 0 HG23 ILE A 36 -9.813 -1.958 -4.318 1.00 1.55 H new ATOM 0 HD11 ILE A 36 -8.138 -5.607 -3.184 1.00 1.16 H new ATOM 0 HD12 ILE A 36 -6.828 -4.448 -3.512 1.00 1.16 H new ATOM 0 HD13 ILE A 36 -8.353 -3.885 -2.789 1.00 1.16 H new ATOM 582 N PRO A 37 -9.507 -0.484 -7.476 1.00 0.75 N ATOM 583 CA PRO A 37 -9.314 0.775 -8.135 1.00 0.79 C ATOM 584 C PRO A 37 -8.454 1.673 -7.312 1.00 0.75 C ATOM 585 O PRO A 37 -8.463 1.443 -6.104 1.00 0.75 O ATOM 586 CB PRO A 37 -10.690 1.382 -8.394 1.00 0.95 C ATOM 587 CG PRO A 37 -11.619 0.169 -8.229 1.00 1.02 C ATOM 588 CD PRO A 37 -10.913 -0.660 -7.145 1.00 0.85 C ATOM 0 HA PRO A 37 -8.796 0.637 -9.084 1.00 0.79 H new ATOM 0 HB2 PRO A 37 -10.925 2.174 -7.683 1.00 0.95 H new ATOM 0 HB3 PRO A 37 -10.762 1.817 -9.391 1.00 0.95 H new ATOM 0 HG2 PRO A 37 -12.621 0.467 -7.921 1.00 1.02 H new ATOM 0 HG3 PRO A 37 -11.724 -0.389 -9.160 1.00 1.02 H new ATOM 0 HD2 PRO A 37 -11.142 -0.297 -6.143 1.00 0.85 H new ATOM 0 HD3 PRO A 37 -11.209 -1.708 -7.179 1.00 0.85 H new ATOM 596 N PRO A 38 -7.662 2.600 -7.762 1.00 0.81 N ATOM 597 CA PRO A 38 -6.670 3.321 -7.020 1.00 0.85 C ATOM 598 C PRO A 38 -7.165 4.168 -5.898 1.00 0.89 C ATOM 599 O PRO A 38 -6.655 4.097 -4.781 1.00 0.99 O ATOM 600 CB PRO A 38 -5.804 4.038 -8.052 1.00 1.01 C ATOM 601 CG PRO A 38 -6.725 4.151 -9.278 1.00 1.25 C ATOM 602 CD PRO A 38 -7.430 2.789 -9.185 1.00 0.98 C ATOM 0 HA PRO A 38 -6.070 2.619 -6.441 1.00 0.85 H new ATOM 0 HB2 PRO A 38 -5.486 5.018 -7.697 1.00 1.01 H new ATOM 0 HB3 PRO A 38 -4.900 3.473 -8.280 1.00 1.01 H new ATOM 0 HG2 PRO A 38 -7.419 4.989 -9.206 1.00 1.25 H new ATOM 0 HG3 PRO A 38 -6.172 4.275 -10.209 1.00 1.25 H new ATOM 0 HD2 PRO A 38 -8.366 2.787 -9.744 1.00 0.98 H new ATOM 0 HD3 PRO A 38 -6.811 1.992 -9.596 1.00 0.98 H new ATOM 610 N ASP A 39 -8.255 4.929 -6.096 1.00 0.96 N ATOM 611 CA ASP A 39 -8.938 5.661 -5.075 1.00 1.11 C ATOM 612 C ASP A 39 -9.460 4.996 -3.848 1.00 1.00 C ATOM 613 O ASP A 39 -9.623 5.640 -2.813 1.00 1.14 O ATOM 614 CB ASP A 39 -10.133 6.378 -5.727 1.00 1.39 C ATOM 615 CG ASP A 39 -11.060 5.400 -6.436 1.00 1.73 C ATOM 616 OD1 ASP A 39 -10.750 4.898 -7.549 1.00 2.23 O ATOM 617 OD2 ASP A 39 -12.192 5.320 -5.888 1.00 2.25 O ATOM 0 H ASP A 39 -8.682 5.040 -7.016 1.00 0.96 H new ATOM 0 HA ASP A 39 -8.128 6.275 -4.683 1.00 1.11 H new ATOM 0 HB2 ASP A 39 -10.692 6.921 -4.964 1.00 1.39 H new ATOM 0 HB3 ASP A 39 -9.769 7.116 -6.441 1.00 1.39 H new ATOM 622 N GLN A 40 -9.769 3.691 -3.953 1.00 0.87 N ATOM 623 CA GLN A 40 -10.295 2.854 -2.920 1.00 0.84 C ATOM 624 C GLN A 40 -9.256 2.574 -1.889 1.00 0.67 C ATOM 625 O GLN A 40 -9.504 2.682 -0.690 1.00 0.80 O ATOM 626 CB GLN A 40 -10.853 1.524 -3.454 1.00 0.95 C ATOM 627 CG GLN A 40 -12.195 1.665 -4.176 1.00 1.32 C ATOM 628 CD GLN A 40 -12.940 0.340 -4.235 1.00 1.48 C ATOM 629 OE1 GLN A 40 -12.601 -0.674 -3.627 1.00 1.70 O ATOM 630 NE2 GLN A 40 -13.935 0.353 -5.162 1.00 2.02 N ATOM 0 H GLN A 40 -9.641 3.184 -4.828 1.00 0.87 H new ATOM 0 HA GLN A 40 -11.123 3.405 -2.474 1.00 0.84 H new ATOM 0 HB2 GLN A 40 -10.127 1.084 -4.138 1.00 0.95 H new ATOM 0 HB3 GLN A 40 -10.969 0.829 -2.622 1.00 0.95 H new ATOM 0 HG2 GLN A 40 -12.809 2.406 -3.663 1.00 1.32 H new ATOM 0 HG3 GLN A 40 -12.028 2.035 -5.188 1.00 1.32 H new ATOM 0 HE21 GLN A 40 -14.177 1.222 -5.638 1.00 2.02 H new ATOM 0 HE22 GLN A 40 -14.439 -0.506 -5.381 1.00 2.02 H new ATOM 639 N GLN A 41 -7.997 2.454 -2.346 1.00 0.56 N ATOM 640 CA GLN A 41 -6.868 2.093 -1.546 1.00 0.51 C ATOM 641 C GLN A 41 -6.384 3.099 -0.559 1.00 0.49 C ATOM 642 O GLN A 41 -5.663 4.030 -0.914 1.00 0.65 O ATOM 643 CB GLN A 41 -5.792 1.695 -2.570 1.00 0.67 C ATOM 644 CG GLN A 41 -6.288 0.661 -3.583 1.00 0.69 C ATOM 645 CD GLN A 41 -5.217 0.010 -4.445 1.00 0.56 C ATOM 646 OE1 GLN A 41 -4.076 -0.126 -4.007 1.00 0.66 O ATOM 647 NE2 GLN A 41 -5.591 -0.224 -5.733 1.00 0.61 N ATOM 0 H GLN A 41 -7.754 2.617 -3.323 1.00 0.56 H new ATOM 0 HA GLN A 41 -7.151 1.288 -0.868 1.00 0.51 H new ATOM 0 HB2 GLN A 41 -5.457 2.585 -3.102 1.00 0.67 H new ATOM 0 HB3 GLN A 41 -4.927 1.294 -2.043 1.00 0.67 H new ATOM 0 HG2 GLN A 41 -6.819 -0.123 -3.043 1.00 0.69 H new ATOM 0 HG3 GLN A 41 -7.013 1.142 -4.240 1.00 0.69 H new ATOM 0 HE21 GLN A 41 -6.561 -0.086 -6.015 1.00 0.61 H new ATOM 0 HE22 GLN A 41 -4.901 -0.537 -6.416 1.00 0.61 H new ATOM 656 N ARG A 42 -6.796 2.956 0.713 1.00 0.47 N ATOM 657 CA ARG A 42 -6.120 3.602 1.795 1.00 0.55 C ATOM 658 C ARG A 42 -5.012 2.725 2.266 1.00 0.46 C ATOM 659 O ARG A 42 -5.297 1.619 2.725 1.00 0.52 O ATOM 660 CB ARG A 42 -7.074 4.029 2.923 1.00 0.73 C ATOM 661 CG ARG A 42 -8.366 4.619 2.354 1.00 1.04 C ATOM 662 CD ARG A 42 -8.957 5.588 3.381 1.00 1.28 C ATOM 663 NE ARG A 42 -10.150 6.250 2.782 1.00 1.69 N ATOM 664 CZ ARG A 42 -11.012 7.069 3.452 1.00 2.19 C ATOM 665 NH1 ARG A 42 -10.800 7.565 4.706 1.00 2.34 N ATOM 666 NH2 ARG A 42 -12.113 7.425 2.728 1.00 2.78 N ATOM 0 H ARG A 42 -7.599 2.392 0.993 1.00 0.47 H new ATOM 0 HA ARG A 42 -5.692 4.538 1.436 1.00 0.55 H new ATOM 0 HB2 ARG A 42 -7.308 3.169 3.551 1.00 0.73 H new ATOM 0 HB3 ARG A 42 -6.583 4.765 3.560 1.00 0.73 H new ATOM 0 HG2 ARG A 42 -8.164 5.138 1.417 1.00 1.04 H new ATOM 0 HG3 ARG A 42 -9.078 3.824 2.131 1.00 1.04 H new ATOM 0 HD2 ARG A 42 -9.238 5.052 4.288 1.00 1.28 H new ATOM 0 HD3 ARG A 42 -8.215 6.334 3.668 1.00 1.28 H new ATOM 0 HE ARG A 42 -10.337 6.078 1.794 1.00 1.69 H new ATOM 0 HH11 ARG A 42 -9.946 7.328 5.211 1.00 2.34 H new ATOM 0 HH12 ARG A 42 -11.496 8.173 5.138 1.00 2.34 H new ATOM 0 HH21 ARG A 42 -12.230 7.080 1.775 1.00 2.78 H new ATOM 0 HH22 ARG A 42 -12.819 8.036 3.140 1.00 2.78 H new ATOM 680 N LEU A 43 -3.749 3.176 2.354 1.00 0.46 N ATOM 681 CA LEU A 43 -2.656 2.354 2.775 1.00 0.42 C ATOM 682 C LEU A 43 -2.088 2.930 4.025 1.00 0.43 C ATOM 683 O LEU A 43 -1.616 4.064 3.959 1.00 0.55 O ATOM 684 CB LEU A 43 -1.569 2.335 1.688 1.00 0.55 C ATOM 685 CG LEU A 43 -1.679 1.346 0.514 1.00 0.65 C ATOM 686 CD1 LEU A 43 -0.438 1.559 -0.368 1.00 1.17 C ATOM 687 CD2 LEU A 43 -1.782 -0.129 0.939 1.00 1.12 C ATOM 0 H LEU A 43 -3.480 4.134 2.128 1.00 0.46 H new ATOM 0 HA LEU A 43 -3.004 1.336 2.949 1.00 0.42 H new ATOM 0 HB2 LEU A 43 -1.515 3.338 1.264 1.00 0.55 H new ATOM 0 HB3 LEU A 43 -0.617 2.147 2.184 1.00 0.55 H new ATOM 0 HG LEU A 43 -2.608 1.549 -0.019 1.00 0.65 H new ATOM 0 HD11 LEU A 43 -0.473 0.876 -1.217 1.00 1.17 H new ATOM 0 HD12 LEU A 43 -0.421 2.587 -0.730 1.00 1.17 H new ATOM 0 HD13 LEU A 43 0.461 1.365 0.217 1.00 1.17 H new ATOM 0 HD21 LEU A 43 -1.856 -0.759 0.052 1.00 1.12 H new ATOM 0 HD22 LEU A 43 -0.895 -0.406 1.508 1.00 1.12 H new ATOM 0 HD23 LEU A 43 -2.668 -0.268 1.558 1.00 1.12 H new ATOM 699 N ILE A 44 -2.075 2.210 5.161 1.00 0.42 N ATOM 700 CA ILE A 44 -1.715 2.632 6.479 1.00 0.46 C ATOM 701 C ILE A 44 -0.415 2.079 6.954 1.00 0.42 C ATOM 702 O ILE A 44 -0.172 0.892 6.746 1.00 0.53 O ATOM 703 CB ILE A 44 -2.877 2.380 7.394 1.00 0.58 C ATOM 704 CG1 ILE A 44 -4.047 3.238 6.882 1.00 1.05 C ATOM 705 CG2 ILE A 44 -2.500 2.716 8.847 1.00 1.38 C ATOM 706 CD1 ILE A 44 -5.300 3.275 7.754 1.00 1.27 C ATOM 0 H ILE A 44 -2.346 1.227 5.151 1.00 0.42 H new ATOM 0 HA ILE A 44 -1.517 3.704 6.470 1.00 0.46 H new ATOM 0 HB ILE A 44 -3.166 1.329 7.392 1.00 0.58 H new ATOM 0 HG12 ILE A 44 -3.690 4.260 6.755 1.00 1.05 H new ATOM 0 HG13 ILE A 44 -4.330 2.874 5.894 1.00 1.05 H new ATOM 0 HG21 ILE A 44 -3.354 2.528 9.497 1.00 1.38 H new ATOM 0 HG22 ILE A 44 -1.662 2.093 9.159 1.00 1.38 H new ATOM 0 HG23 ILE A 44 -2.216 3.766 8.916 1.00 1.38 H new ATOM 0 HD11 ILE A 44 -6.050 3.912 7.286 1.00 1.27 H new ATOM 0 HD12 ILE A 44 -5.697 2.266 7.863 1.00 1.27 H new ATOM 0 HD13 ILE A 44 -5.048 3.673 8.737 1.00 1.27 H new ATOM 718 N PHE A 45 0.521 2.905 7.455 1.00 0.42 N ATOM 719 CA PHE A 45 1.755 2.365 7.936 1.00 0.46 C ATOM 720 C PHE A 45 2.136 3.213 9.101 1.00 0.68 C ATOM 721 O PHE A 45 2.607 4.339 8.952 1.00 1.50 O ATOM 722 CB PHE A 45 2.652 2.514 6.696 1.00 0.56 C ATOM 723 CG PHE A 45 4.103 2.241 6.892 1.00 0.64 C ATOM 724 CD1 PHE A 45 4.646 0.983 7.004 1.00 1.08 C ATOM 725 CD2 PHE A 45 4.927 3.341 6.918 1.00 1.19 C ATOM 726 CE1 PHE A 45 5.946 0.911 7.447 1.00 1.20 C ATOM 727 CE2 PHE A 45 6.257 3.241 7.248 1.00 1.33 C ATOM 728 CZ PHE A 45 6.750 2.012 7.619 1.00 1.02 C ATOM 0 H PHE A 45 0.430 3.918 7.527 1.00 0.42 H new ATOM 0 HA PHE A 45 1.778 1.335 8.292 1.00 0.46 H new ATOM 0 HB2 PHE A 45 2.280 1.843 5.922 1.00 0.56 H new ATOM 0 HB3 PHE A 45 2.544 3.530 6.316 1.00 0.56 H new ATOM 0 HD1 PHE A 45 4.081 0.097 6.757 1.00 1.08 H new ATOM 0 HD2 PHE A 45 4.518 4.310 6.672 1.00 1.19 H new ATOM 0 HE1 PHE A 45 6.357 -0.062 7.672 1.00 1.20 H new ATOM 0 HE2 PHE A 45 6.901 4.108 7.217 1.00 1.33 H new ATOM 0 HZ PHE A 45 7.742 1.915 8.034 1.00 1.02 H new ATOM 738 N ALA A 46 2.062 2.593 10.292 1.00 0.81 N ATOM 739 CA ALA A 46 2.393 3.179 11.554 1.00 0.96 C ATOM 740 C ALA A 46 1.574 4.356 11.959 1.00 0.97 C ATOM 741 O ALA A 46 2.069 5.388 12.409 1.00 1.21 O ATOM 742 CB ALA A 46 3.889 3.481 11.742 1.00 1.20 C ATOM 0 H ALA A 46 1.753 1.625 10.379 1.00 0.81 H new ATOM 0 HA ALA A 46 2.125 2.373 12.237 1.00 0.96 H new ATOM 0 HB1 ALA A 46 4.050 3.923 12.725 1.00 1.20 H new ATOM 0 HB2 ALA A 46 4.460 2.556 11.662 1.00 1.20 H new ATOM 0 HB3 ALA A 46 4.219 4.178 10.972 1.00 1.20 H new ATOM 748 N GLY A 47 0.242 4.262 11.796 1.00 0.99 N ATOM 749 CA GLY A 47 -0.720 5.309 11.952 1.00 1.10 C ATOM 750 C GLY A 47 -0.863 6.371 10.916 1.00 1.03 C ATOM 751 O GLY A 47 -1.834 7.122 10.999 1.00 1.30 O ATOM 0 H GLY A 47 -0.197 3.379 11.533 1.00 0.99 H new ATOM 0 HA2 GLY A 47 -1.695 4.835 12.062 1.00 1.10 H new ATOM 0 HA3 GLY A 47 -0.500 5.809 12.895 1.00 1.10 H new ATOM 755 N LYS A 48 0.063 6.254 9.947 1.00 0.98 N ATOM 756 CA LYS A 48 0.088 7.130 8.818 1.00 1.05 C ATOM 757 C LYS A 48 -0.585 6.619 7.590 1.00 0.84 C ATOM 758 O LYS A 48 -0.293 5.626 6.925 1.00 0.81 O ATOM 759 CB LYS A 48 1.574 7.398 8.527 1.00 1.42 C ATOM 760 CG LYS A 48 1.913 8.728 7.851 1.00 1.61 C ATOM 761 CD LYS A 48 3.402 9.066 7.949 1.00 1.87 C ATOM 762 CE LYS A 48 4.003 9.277 9.341 1.00 2.22 C ATOM 763 NZ LYS A 48 5.347 9.890 9.262 1.00 2.55 N ATOM 0 H LYS A 48 0.799 5.548 9.947 1.00 0.98 H new ATOM 0 HA LYS A 48 -0.481 8.024 9.073 1.00 1.05 H new ATOM 0 HB2 LYS A 48 2.120 7.346 9.469 1.00 1.42 H new ATOM 0 HB3 LYS A 48 1.948 6.591 7.897 1.00 1.42 H new ATOM 0 HG2 LYS A 48 1.621 8.685 6.802 1.00 1.61 H new ATOM 0 HG3 LYS A 48 1.330 9.526 8.311 1.00 1.61 H new ATOM 0 HD2 LYS A 48 3.959 8.264 7.463 1.00 1.87 H new ATOM 0 HD3 LYS A 48 3.577 9.972 7.369 1.00 1.87 H new ATOM 0 HE2 LYS A 48 3.345 9.915 9.930 1.00 2.22 H new ATOM 0 HE3 LYS A 48 4.068 8.321 9.860 1.00 2.22 H new ATOM 0 HZ1 LYS A 48 5.726 10.020 10.222 1.00 2.55 H new ATOM 0 HZ2 LYS A 48 5.981 9.268 8.720 1.00 2.55 H new ATOM 0 HZ3 LYS A 48 5.280 10.814 8.789 1.00 2.55 H new ATOM 777 N GLN A 49 -1.616 7.338 7.112 1.00 0.84 N ATOM 778 CA GLN A 49 -2.276 7.189 5.852 1.00 0.80 C ATOM 779 C GLN A 49 -1.467 7.841 4.784 1.00 0.72 C ATOM 780 O GLN A 49 -1.331 9.062 4.744 1.00 0.83 O ATOM 781 CB GLN A 49 -3.686 7.793 5.740 1.00 1.03 C ATOM 782 CG GLN A 49 -4.603 7.247 6.837 1.00 1.67 C ATOM 783 CD GLN A 49 -5.988 7.853 6.662 1.00 1.92 C ATOM 784 OE1 GLN A 49 -6.979 7.255 6.248 1.00 2.24 O ATOM 785 NE2 GLN A 49 -5.978 9.205 6.820 1.00 2.48 N ATOM 0 H GLN A 49 -2.024 8.094 7.661 1.00 0.84 H new ATOM 0 HA GLN A 49 -2.377 6.109 5.746 1.00 0.80 H new ATOM 0 HB2 GLN A 49 -3.628 8.879 5.816 1.00 1.03 H new ATOM 0 HB3 GLN A 49 -4.107 7.564 4.761 1.00 1.03 H new ATOM 0 HG2 GLN A 49 -4.656 6.160 6.779 1.00 1.67 H new ATOM 0 HG3 GLN A 49 -4.204 7.494 7.821 1.00 1.67 H new ATOM 0 HE21 GLN A 49 -5.140 9.672 7.166 1.00 2.48 H new ATOM 0 HE22 GLN A 49 -6.809 9.751 6.593 1.00 2.48 H new ATOM 794 N LEU A 50 -0.846 7.084 3.861 1.00 0.69 N ATOM 795 CA LEU A 50 0.204 7.536 3.003 1.00 0.66 C ATOM 796 C LEU A 50 -0.350 8.259 1.823 1.00 0.72 C ATOM 797 O LEU A 50 -1.450 7.946 1.370 1.00 0.90 O ATOM 798 CB LEU A 50 1.006 6.304 2.553 1.00 0.65 C ATOM 799 CG LEU A 50 1.629 5.492 3.701 1.00 0.64 C ATOM 800 CD1 LEU A 50 2.227 4.243 3.032 1.00 0.77 C ATOM 801 CD2 LEU A 50 2.660 6.186 4.607 1.00 0.74 C ATOM 0 H LEU A 50 -1.090 6.106 3.706 1.00 0.69 H new ATOM 0 HA LEU A 50 0.849 8.234 3.537 1.00 0.66 H new ATOM 0 HB2 LEU A 50 0.351 5.651 1.977 1.00 0.65 H new ATOM 0 HB3 LEU A 50 1.801 6.629 1.882 1.00 0.65 H new ATOM 0 HG LEU A 50 0.835 5.289 4.420 1.00 0.64 H new ATOM 0 HD11 LEU A 50 2.691 3.612 3.789 1.00 0.77 H new ATOM 0 HD12 LEU A 50 1.436 3.685 2.530 1.00 0.77 H new ATOM 0 HD13 LEU A 50 2.978 4.545 2.302 1.00 0.77 H new ATOM 0 HD21 LEU A 50 3.006 5.486 5.367 1.00 0.74 H new ATOM 0 HD22 LEU A 50 3.507 6.518 4.007 1.00 0.74 H new ATOM 0 HD23 LEU A 50 2.198 7.047 5.091 1.00 0.74 H new ATOM 813 N GLU A 51 0.421 9.270 1.381 1.00 0.70 N ATOM 814 CA GLU A 51 0.216 10.052 0.202 1.00 0.76 C ATOM 815 C GLU A 51 0.783 9.444 -1.035 1.00 0.77 C ATOM 816 O GLU A 51 1.808 8.763 -1.015 1.00 1.23 O ATOM 817 CB GLU A 51 0.855 11.446 0.316 1.00 0.88 C ATOM 818 CG GLU A 51 0.165 12.284 1.395 1.00 1.35 C ATOM 819 CD GLU A 51 0.543 13.756 1.336 1.00 1.46 C ATOM 820 OE1 GLU A 51 1.660 14.167 1.749 1.00 1.89 O ATOM 821 OE2 GLU A 51 -0.353 14.545 0.935 1.00 1.94 O ATOM 0 H GLU A 51 1.254 9.562 1.891 1.00 0.70 H new ATOM 0 HA GLU A 51 -0.870 10.108 0.122 1.00 0.76 H new ATOM 0 HB2 GLU A 51 1.914 11.345 0.552 1.00 0.88 H new ATOM 0 HB3 GLU A 51 0.790 11.959 -0.644 1.00 0.88 H new ATOM 0 HG2 GLU A 51 -0.915 12.187 1.287 1.00 1.35 H new ATOM 0 HG3 GLU A 51 0.424 11.887 2.377 1.00 1.35 H new ATOM 828 N ASP A 52 0.090 9.649 -2.170 1.00 0.66 N ATOM 829 CA ASP A 52 0.358 8.952 -3.389 1.00 0.65 C ATOM 830 C ASP A 52 1.687 9.196 -4.019 1.00 0.60 C ATOM 831 O ASP A 52 2.427 8.231 -4.201 1.00 0.62 O ATOM 832 CB ASP A 52 -0.709 9.321 -4.434 1.00 0.81 C ATOM 833 CG ASP A 52 -2.132 9.240 -3.902 1.00 0.95 C ATOM 834 OD1 ASP A 52 -2.459 10.063 -3.005 1.00 1.56 O ATOM 835 OD2 ASP A 52 -2.826 8.244 -4.241 1.00 1.44 O ATOM 0 H ASP A 52 -0.677 10.317 -2.241 1.00 0.66 H new ATOM 0 HA ASP A 52 0.346 7.902 -3.096 1.00 0.65 H new ATOM 0 HB2 ASP A 52 -0.521 10.333 -4.793 1.00 0.81 H new ATOM 0 HB3 ASP A 52 -0.612 8.656 -5.292 1.00 0.81 H new ATOM 840 N GLY A 53 2.001 10.457 -4.363 1.00 0.68 N ATOM 841 CA GLY A 53 3.279 10.866 -4.855 1.00 0.73 C ATOM 842 C GLY A 53 4.294 11.268 -3.842 1.00 0.72 C ATOM 843 O GLY A 53 5.097 12.187 -4.001 1.00 0.97 O ATOM 0 H GLY A 53 1.334 11.226 -4.295 1.00 0.68 H new ATOM 0 HA2 GLY A 53 3.693 10.048 -5.444 1.00 0.73 H new ATOM 0 HA3 GLY A 53 3.128 11.704 -5.535 1.00 0.73 H new ATOM 847 N ARG A 54 4.416 10.356 -2.862 1.00 0.64 N ATOM 848 CA ARG A 54 5.522 10.364 -1.955 1.00 0.63 C ATOM 849 C ARG A 54 6.151 9.043 -2.242 1.00 0.59 C ATOM 850 O ARG A 54 5.556 8.088 -2.739 1.00 0.62 O ATOM 851 CB ARG A 54 5.092 10.431 -0.481 1.00 0.69 C ATOM 852 CG ARG A 54 4.793 11.853 -0.001 1.00 0.82 C ATOM 853 CD ARG A 54 6.027 12.538 0.587 1.00 1.18 C ATOM 854 NE ARG A 54 5.501 13.798 1.184 1.00 1.50 N ATOM 855 CZ ARG A 54 6.374 14.763 1.599 1.00 2.00 C ATOM 856 NH1 ARG A 54 7.727 14.630 1.719 1.00 2.48 N ATOM 857 NH2 ARG A 54 5.812 15.969 1.909 1.00 2.49 N ATOM 0 H ARG A 54 3.743 9.607 -2.697 1.00 0.64 H new ATOM 0 HA ARG A 54 6.168 11.232 -2.091 1.00 0.63 H new ATOM 0 HB2 ARG A 54 4.205 9.814 -0.340 1.00 0.69 H new ATOM 0 HB3 ARG A 54 5.880 10.004 0.140 1.00 0.69 H new ATOM 0 HG2 ARG A 54 4.415 12.444 -0.835 1.00 0.82 H new ATOM 0 HG3 ARG A 54 4.004 11.822 0.751 1.00 0.82 H new ATOM 0 HD2 ARG A 54 6.508 11.913 1.339 1.00 1.18 H new ATOM 0 HD3 ARG A 54 6.772 12.743 -0.182 1.00 1.18 H new ATOM 0 HE ARG A 54 4.496 13.939 1.282 1.00 1.50 H new ATOM 0 HH11 ARG A 54 8.175 13.743 1.488 1.00 2.48 H new ATOM 0 HH12 ARG A 54 8.290 15.417 2.040 1.00 2.48 H new ATOM 0 HH21 ARG A 54 4.804 16.099 1.823 1.00 2.49 H new ATOM 0 HH22 ARG A 54 6.400 16.739 2.227 1.00 2.49 H new ATOM 871 N THR A 55 7.454 8.884 -1.950 1.00 0.63 N ATOM 872 CA THR A 55 8.114 7.621 -2.071 1.00 0.61 C ATOM 873 C THR A 55 8.263 6.920 -0.764 1.00 0.59 C ATOM 874 O THR A 55 8.224 7.488 0.326 1.00 0.64 O ATOM 875 CB THR A 55 9.479 7.711 -2.684 1.00 0.68 C ATOM 876 OG1 THR A 55 10.265 8.750 -2.118 1.00 0.75 O ATOM 877 CG2 THR A 55 9.416 8.215 -4.137 1.00 0.76 C ATOM 0 H THR A 55 8.057 9.640 -1.626 1.00 0.63 H new ATOM 0 HA THR A 55 7.457 7.055 -2.732 1.00 0.61 H new ATOM 0 HB THR A 55 9.879 6.707 -2.547 1.00 0.68 H new ATOM 0 HG1 THR A 55 11.102 8.375 -1.771 1.00 0.75 H new ATOM 0 HG21 THR A 55 10.424 8.267 -4.548 1.00 0.76 H new ATOM 0 HG22 THR A 55 8.816 7.529 -4.734 1.00 0.76 H new ATOM 0 HG23 THR A 55 8.963 9.206 -4.159 1.00 0.76 H new ATOM 885 N LEU A 56 8.529 5.604 -0.839 1.00 0.58 N ATOM 886 CA LEU A 56 8.823 4.688 0.219 1.00 0.59 C ATOM 887 C LEU A 56 9.974 5.207 1.011 1.00 0.64 C ATOM 888 O LEU A 56 9.902 5.275 2.237 1.00 0.70 O ATOM 889 CB LEU A 56 9.086 3.304 -0.396 1.00 0.60 C ATOM 890 CG LEU A 56 7.899 2.667 -1.137 1.00 0.63 C ATOM 891 CD1 LEU A 56 8.429 1.506 -1.994 1.00 1.05 C ATOM 892 CD2 LEU A 56 6.790 2.131 -0.214 1.00 1.03 C ATOM 0 H LEU A 56 8.538 5.133 -1.743 1.00 0.58 H new ATOM 0 HA LEU A 56 7.986 4.588 0.910 1.00 0.59 H new ATOM 0 HB2 LEU A 56 9.921 3.388 -1.091 1.00 0.60 H new ATOM 0 HB3 LEU A 56 9.400 2.627 0.399 1.00 0.60 H new ATOM 0 HG LEU A 56 7.445 3.456 -1.737 1.00 0.63 H new ATOM 0 HD11 LEU A 56 7.601 1.041 -2.528 1.00 1.05 H new ATOM 0 HD12 LEU A 56 9.156 1.886 -2.712 1.00 1.05 H new ATOM 0 HD13 LEU A 56 8.907 0.767 -1.350 1.00 1.05 H new ATOM 0 HD21 LEU A 56 5.992 1.699 -0.817 1.00 1.03 H new ATOM 0 HD22 LEU A 56 7.202 1.366 0.444 1.00 1.03 H new ATOM 0 HD23 LEU A 56 6.389 2.948 0.386 1.00 1.03 H new ATOM 904 N SER A 57 11.082 5.635 0.380 1.00 0.68 N ATOM 905 CA SER A 57 12.262 6.176 0.981 1.00 0.75 C ATOM 906 C SER A 57 12.023 7.420 1.764 1.00 0.76 C ATOM 907 O SER A 57 12.650 7.545 2.815 1.00 0.84 O ATOM 908 CB SER A 57 13.362 6.366 -0.078 1.00 0.84 C ATOM 909 OG SER A 57 12.780 7.041 -1.183 1.00 1.19 O ATOM 0 H SER A 57 11.157 5.599 -0.637 1.00 0.68 H new ATOM 0 HA SER A 57 12.603 5.445 1.714 1.00 0.75 H new ATOM 0 HB2 SER A 57 14.191 6.944 0.330 1.00 0.84 H new ATOM 0 HB3 SER A 57 13.767 5.402 -0.387 1.00 0.84 H new ATOM 0 HG SER A 57 13.459 7.179 -1.877 1.00 1.19 H new ATOM 915 N ASP A 58 11.153 8.368 1.372 1.00 0.75 N ATOM 916 CA ASP A 58 10.801 9.521 2.141 1.00 0.78 C ATOM 917 C ASP A 58 10.163 9.189 3.446 1.00 0.77 C ATOM 918 O ASP A 58 10.263 9.872 4.465 1.00 0.86 O ATOM 919 CB ASP A 58 9.942 10.376 1.196 1.00 0.83 C ATOM 920 CG ASP A 58 10.156 11.811 1.657 1.00 1.23 C ATOM 921 OD1 ASP A 58 11.327 12.229 1.456 1.00 1.90 O ATOM 922 OD2 ASP A 58 9.204 12.478 2.141 1.00 1.86 O ATOM 0 H ASP A 58 10.671 8.328 0.474 1.00 0.75 H new ATOM 0 HA ASP A 58 11.677 10.080 2.469 1.00 0.78 H new ATOM 0 HB2 ASP A 58 10.248 10.245 0.158 1.00 0.83 H new ATOM 0 HB3 ASP A 58 8.891 10.095 1.256 1.00 0.83 H new ATOM 927 N TYR A 59 9.386 8.090 3.461 1.00 0.72 N ATOM 928 CA TYR A 59 8.686 7.547 4.582 1.00 0.73 C ATOM 929 C TYR A 59 9.504 6.626 5.421 1.00 0.76 C ATOM 930 O TYR A 59 9.175 6.297 6.559 1.00 0.89 O ATOM 931 CB TYR A 59 7.316 6.949 4.219 1.00 0.73 C ATOM 932 CG TYR A 59 6.253 7.932 3.868 1.00 0.67 C ATOM 933 CD1 TYR A 59 5.894 9.045 4.592 1.00 0.74 C ATOM 934 CD2 TYR A 59 5.551 7.656 2.719 1.00 0.67 C ATOM 935 CE1 TYR A 59 4.741 9.732 4.291 1.00 0.77 C ATOM 936 CE2 TYR A 59 4.458 8.424 2.393 1.00 0.70 C ATOM 937 CZ TYR A 59 4.020 9.489 3.144 1.00 0.74 C ATOM 938 OH TYR A 59 2.893 10.254 2.781 1.00 0.86 O ATOM 0 H TYR A 59 9.237 7.537 2.617 1.00 0.72 H new ATOM 0 HA TYR A 59 8.482 8.412 5.213 1.00 0.73 H new ATOM 0 HB2 TYR A 59 7.449 6.269 3.377 1.00 0.73 H new ATOM 0 HB3 TYR A 59 6.967 6.350 5.060 1.00 0.73 H new ATOM 0 HD1 TYR A 59 6.522 9.382 5.403 1.00 0.74 H new ATOM 0 HD2 TYR A 59 5.855 6.842 2.077 1.00 0.67 H new ATOM 0 HE1 TYR A 59 4.390 10.488 4.978 1.00 0.77 H new ATOM 0 HE2 TYR A 59 3.912 8.176 1.495 1.00 0.70 H new ATOM 0 HH TYR A 59 2.993 11.167 3.124 1.00 0.86 H new ATOM 948 N ASN A 60 10.651 6.205 4.856 1.00 0.74 N ATOM 949 CA ASN A 60 11.565 5.284 5.455 1.00 0.79 C ATOM 950 C ASN A 60 10.973 3.923 5.582 1.00 0.75 C ATOM 951 O ASN A 60 11.024 3.239 6.602 1.00 0.86 O ATOM 952 CB ASN A 60 12.082 5.746 6.828 1.00 0.95 C ATOM 953 CG ASN A 60 12.702 7.134 6.902 1.00 1.25 C ATOM 954 OD1 ASN A 60 12.107 8.147 7.267 1.00 1.84 O ATOM 955 ND2 ASN A 60 13.993 7.191 6.480 1.00 1.83 N ATOM 0 H ASN A 60 10.955 6.524 3.936 1.00 0.74 H new ATOM 0 HA ASN A 60 12.417 5.246 4.776 1.00 0.79 H new ATOM 0 HB2 ASN A 60 11.251 5.708 7.533 1.00 0.95 H new ATOM 0 HB3 ASN A 60 12.824 5.025 7.171 1.00 0.95 H new ATOM 0 HD21 ASN A 60 14.485 8.084 6.462 1.00 1.83 H new ATOM 0 HD22 ASN A 60 14.470 6.340 6.181 1.00 1.83 H new ATOM 962 N ILE A 61 10.415 3.422 4.464 1.00 0.67 N ATOM 963 CA ILE A 61 9.932 2.077 4.481 1.00 0.65 C ATOM 964 C ILE A 61 10.992 1.188 3.927 1.00 0.66 C ATOM 965 O ILE A 61 11.652 1.483 2.932 1.00 0.75 O ATOM 966 CB ILE A 61 8.712 2.097 3.608 1.00 0.63 C ATOM 967 CG1 ILE A 61 7.571 2.849 4.313 1.00 0.70 C ATOM 968 CG2 ILE A 61 8.156 0.672 3.452 1.00 0.72 C ATOM 969 CD1 ILE A 61 6.290 3.121 3.525 1.00 0.82 C ATOM 0 H ILE A 61 10.301 3.924 3.583 1.00 0.67 H new ATOM 0 HA ILE A 61 9.688 1.708 5.477 1.00 0.65 H new ATOM 0 HB ILE A 61 9.005 2.552 2.662 1.00 0.63 H new ATOM 0 HG12 ILE A 61 7.300 2.283 5.204 1.00 0.70 H new ATOM 0 HG13 ILE A 61 7.963 3.808 4.652 1.00 0.70 H new ATOM 0 HG21 ILE A 61 7.270 0.694 2.817 1.00 0.72 H new ATOM 0 HG22 ILE A 61 8.913 0.034 2.996 1.00 0.72 H new ATOM 0 HG23 ILE A 61 7.890 0.276 4.432 1.00 0.72 H new ATOM 0 HD11 ILE A 61 5.582 3.658 4.156 1.00 0.82 H new ATOM 0 HD12 ILE A 61 6.524 3.724 2.648 1.00 0.82 H new ATOM 0 HD13 ILE A 61 5.850 2.175 3.209 1.00 0.82 H new ATOM 981 N GLN A 62 11.256 0.148 4.737 1.00 0.67 N ATOM 982 CA GLN A 62 12.294 -0.819 4.557 1.00 0.70 C ATOM 983 C GLN A 62 11.757 -2.078 3.967 1.00 0.62 C ATOM 984 O GLN A 62 10.576 -2.274 3.685 1.00 0.64 O ATOM 985 CB GLN A 62 13.009 -1.142 5.880 1.00 0.85 C ATOM 986 CG GLN A 62 12.103 -1.723 6.967 1.00 1.27 C ATOM 987 CD GLN A 62 12.804 -1.914 8.305 1.00 1.57 C ATOM 988 OE1 GLN A 62 13.068 -3.035 8.738 1.00 2.08 O ATOM 989 NE2 GLN A 62 13.079 -0.762 8.973 1.00 2.16 N ATOM 0 H GLN A 62 10.705 -0.029 5.577 1.00 0.67 H new ATOM 0 HA GLN A 62 13.017 -0.379 3.870 1.00 0.70 H new ATOM 0 HB2 GLN A 62 13.814 -1.849 5.680 1.00 0.85 H new ATOM 0 HB3 GLN A 62 13.472 -0.231 6.260 1.00 0.85 H new ATOM 0 HG2 GLN A 62 11.246 -1.063 7.106 1.00 1.27 H new ATOM 0 HG3 GLN A 62 11.714 -2.684 6.629 1.00 1.27 H new ATOM 0 HE21 GLN A 62 12.835 0.138 8.560 1.00 2.16 H new ATOM 0 HE22 GLN A 62 13.530 -0.798 9.887 1.00 2.16 H new ATOM 998 N LYS A 63 12.643 -3.045 3.667 1.00 0.64 N ATOM 999 CA LYS A 63 12.350 -4.408 3.347 1.00 0.62 C ATOM 1000 C LYS A 63 11.380 -5.130 4.219 1.00 0.59 C ATOM 1001 O LYS A 63 11.406 -4.952 5.436 1.00 0.66 O ATOM 1002 CB LYS A 63 13.700 -5.135 3.225 1.00 0.74 C ATOM 1003 CG LYS A 63 14.370 -5.408 4.574 1.00 0.89 C ATOM 1004 CD LYS A 63 15.506 -6.425 4.437 1.00 1.11 C ATOM 1005 CE LYS A 63 16.255 -7.000 5.640 1.00 1.47 C ATOM 1006 NZ LYS A 63 17.019 -5.908 6.285 1.00 2.12 N ATOM 0 H LYS A 63 13.645 -2.856 3.647 1.00 0.64 H new ATOM 0 HA LYS A 63 11.795 -4.403 2.409 1.00 0.62 H new ATOM 0 HB2 LYS A 63 13.549 -6.081 2.705 1.00 0.74 H new ATOM 0 HB3 LYS A 63 14.372 -4.537 2.609 1.00 0.74 H new ATOM 0 HG2 LYS A 63 14.761 -4.476 4.983 1.00 0.89 H new ATOM 0 HG3 LYS A 63 13.629 -5.781 5.281 1.00 0.89 H new ATOM 0 HD2 LYS A 63 15.097 -7.275 3.891 1.00 1.11 H new ATOM 0 HD3 LYS A 63 16.257 -5.966 3.795 1.00 1.11 H new ATOM 0 HE2 LYS A 63 15.553 -7.440 6.348 1.00 1.47 H new ATOM 0 HE3 LYS A 63 16.928 -7.796 5.322 1.00 1.47 H new ATOM 0 HZ1 LYS A 63 17.535 -6.283 7.106 1.00 2.12 H new ATOM 0 HZ2 LYS A 63 17.696 -5.509 5.604 1.00 2.12 H new ATOM 0 HZ3 LYS A 63 16.364 -5.164 6.598 1.00 2.12 H new ATOM 1020 N GLU A 64 10.429 -5.934 3.713 1.00 0.57 N ATOM 1021 CA GLU A 64 9.541 -6.716 4.517 1.00 0.58 C ATOM 1022 C GLU A 64 8.507 -5.993 5.310 1.00 0.56 C ATOM 1023 O GLU A 64 7.855 -6.503 6.221 1.00 0.70 O ATOM 1024 CB GLU A 64 10.254 -7.771 5.377 1.00 0.72 C ATOM 1025 CG GLU A 64 10.978 -8.750 4.449 1.00 0.96 C ATOM 1026 CD GLU A 64 11.312 -9.962 5.306 1.00 1.18 C ATOM 1027 OE1 GLU A 64 11.066 -10.055 6.538 1.00 1.69 O ATOM 1028 OE2 GLU A 64 11.874 -10.909 4.693 1.00 1.71 O ATOM 0 H GLU A 64 10.272 -6.044 2.711 1.00 0.57 H new ATOM 0 HA GLU A 64 8.968 -7.222 3.740 1.00 0.58 H new ATOM 0 HB2 GLU A 64 10.965 -7.292 6.051 1.00 0.72 H new ATOM 0 HB3 GLU A 64 9.533 -8.302 5.999 1.00 0.72 H new ATOM 0 HG2 GLU A 64 10.347 -9.029 3.606 1.00 0.96 H new ATOM 0 HG3 GLU A 64 11.882 -8.302 4.036 1.00 0.96 H new ATOM 1035 N SER A 65 8.315 -4.706 4.973 1.00 0.51 N ATOM 1036 CA SER A 65 7.415 -3.903 5.743 1.00 0.51 C ATOM 1037 C SER A 65 5.984 -4.196 5.450 1.00 0.43 C ATOM 1038 O SER A 65 5.642 -4.488 4.306 1.00 0.50 O ATOM 1039 CB SER A 65 7.579 -2.416 5.383 1.00 0.65 C ATOM 1040 OG SER A 65 8.848 -1.883 5.730 1.00 1.04 O ATOM 0 H SER A 65 8.767 -4.231 4.192 1.00 0.51 H new ATOM 0 HA SER A 65 7.656 -4.127 6.782 1.00 0.51 H new ATOM 0 HB2 SER A 65 7.423 -2.291 4.312 1.00 0.65 H new ATOM 0 HB3 SER A 65 6.803 -1.841 5.888 1.00 0.65 H new ATOM 0 HG SER A 65 9.444 -1.924 4.953 1.00 1.04 H new ATOM 1046 N THR A 66 5.165 -4.015 6.502 1.00 0.45 N ATOM 1047 CA THR A 66 3.760 -4.265 6.396 1.00 0.45 C ATOM 1048 C THR A 66 3.005 -3.006 6.141 1.00 0.43 C ATOM 1049 O THR A 66 2.879 -2.128 6.993 1.00 0.58 O ATOM 1050 CB THR A 66 3.215 -4.909 7.637 1.00 0.61 C ATOM 1051 OG1 THR A 66 3.689 -6.237 7.806 1.00 0.79 O ATOM 1052 CG2 THR A 66 1.685 -5.061 7.632 1.00 0.78 C ATOM 0 H THR A 66 5.473 -3.697 7.421 1.00 0.45 H new ATOM 0 HA THR A 66 3.631 -4.946 5.555 1.00 0.45 H new ATOM 0 HB THR A 66 3.547 -4.236 8.428 1.00 0.61 H new ATOM 0 HG1 THR A 66 3.311 -6.617 8.626 1.00 0.79 H new ATOM 0 HG21 THR A 66 1.363 -5.534 8.560 1.00 0.78 H new ATOM 0 HG22 THR A 66 1.222 -4.078 7.546 1.00 0.78 H new ATOM 0 HG23 THR A 66 1.384 -5.679 6.786 1.00 0.78 H new ATOM 1060 N LEU A 67 2.303 -2.939 4.996 1.00 0.38 N ATOM 1061 CA LEU A 67 1.392 -1.860 4.776 1.00 0.38 C ATOM 1062 C LEU A 67 0.010 -2.380 4.980 1.00 0.37 C ATOM 1063 O LEU A 67 -0.310 -3.434 4.432 1.00 0.50 O ATOM 1064 CB LEU A 67 1.482 -1.425 3.302 1.00 0.46 C ATOM 1065 CG LEU A 67 2.882 -1.015 2.815 1.00 0.65 C ATOM 1066 CD1 LEU A 67 2.637 -0.407 1.424 1.00 1.40 C ATOM 1067 CD2 LEU A 67 3.471 0.118 3.674 1.00 1.31 C ATOM 0 H LEU A 67 2.363 -3.617 4.236 1.00 0.38 H new ATOM 0 HA LEU A 67 1.625 -1.033 5.447 1.00 0.38 H new ATOM 0 HB2 LEU A 67 1.125 -2.244 2.678 1.00 0.46 H new ATOM 0 HB3 LEU A 67 0.803 -0.587 3.147 1.00 0.46 H new ATOM 0 HG LEU A 67 3.560 -1.868 2.844 1.00 0.65 H new ATOM 0 HD11 LEU A 67 3.586 -0.084 0.996 1.00 1.40 H new ATOM 0 HD12 LEU A 67 2.182 -1.155 0.775 1.00 1.40 H new ATOM 0 HD13 LEU A 67 1.969 0.450 1.514 1.00 1.40 H new ATOM 0 HD21 LEU A 67 4.461 0.381 3.300 1.00 1.31 H new ATOM 0 HD22 LEU A 67 2.820 0.990 3.622 1.00 1.31 H new ATOM 0 HD23 LEU A 67 3.551 -0.214 4.709 1.00 1.31 H new ATOM 1079 N HIS A 68 -0.867 -1.634 5.676 1.00 0.35 N ATOM 1080 CA HIS A 68 -2.249 -1.961 5.840 1.00 0.37 C ATOM 1081 C HIS A 68 -3.206 -1.405 4.842 1.00 0.35 C ATOM 1082 O HIS A 68 -3.473 -0.205 4.856 1.00 0.48 O ATOM 1083 CB HIS A 68 -2.499 -1.497 7.285 1.00 0.49 C ATOM 1084 CG HIS A 68 -1.606 -2.094 8.332 1.00 0.75 C ATOM 1085 ND1 HIS A 68 -0.373 -1.631 8.744 1.00 1.35 N ATOM 1086 CD2 HIS A 68 -1.925 -3.107 9.182 1.00 1.48 C ATOM 1087 CE1 HIS A 68 0.008 -2.380 9.813 1.00 1.41 C ATOM 1088 NE2 HIS A 68 -0.878 -3.329 10.052 1.00 1.51 N ATOM 0 H HIS A 68 -0.602 -0.767 6.144 1.00 0.35 H new ATOM 0 HA HIS A 68 -2.439 -3.019 5.658 1.00 0.37 H new ATOM 0 HB2 HIS A 68 -2.393 -0.413 7.321 1.00 0.49 H new ATOM 0 HB3 HIS A 68 -3.533 -1.725 7.545 1.00 0.49 H new ATOM 0 HD1 HIS A 68 0.156 -0.867 8.324 1.00 1.35 H new ATOM 0 HD2 HIS A 68 -2.856 -3.654 9.176 1.00 1.48 H new ATOM 0 HE1 HIS A 68 0.909 -2.221 10.386 1.00 1.41 H new ATOM 1096 N LEU A 69 -3.729 -2.267 3.951 1.00 0.36 N ATOM 1097 CA LEU A 69 -4.650 -1.913 2.915 1.00 0.38 C ATOM 1098 C LEU A 69 -6.049 -1.988 3.423 1.00 0.41 C ATOM 1099 O LEU A 69 -6.559 -3.059 3.746 1.00 0.56 O ATOM 1100 CB LEU A 69 -4.534 -2.974 1.807 1.00 0.48 C ATOM 1101 CG LEU A 69 -5.385 -2.835 0.533 1.00 0.56 C ATOM 1102 CD1 LEU A 69 -5.319 -1.403 -0.024 1.00 1.01 C ATOM 1103 CD2 LEU A 69 -5.013 -3.946 -0.463 1.00 1.14 C ATOM 0 H LEU A 69 -3.498 -3.260 3.954 1.00 0.36 H new ATOM 0 HA LEU A 69 -4.426 -0.906 2.563 1.00 0.38 H new ATOM 0 HB2 LEU A 69 -3.489 -3.012 1.499 1.00 0.48 H new ATOM 0 HB3 LEU A 69 -4.770 -3.940 2.254 1.00 0.48 H new ATOM 0 HG LEU A 69 -6.440 -2.984 0.762 1.00 0.56 H new ATOM 0 HD11 LEU A 69 -5.930 -1.334 -0.924 1.00 1.01 H new ATOM 0 HD12 LEU A 69 -5.695 -0.704 0.723 1.00 1.01 H new ATOM 0 HD13 LEU A 69 -4.286 -1.154 -0.267 1.00 1.01 H new ATOM 0 HD21 LEU A 69 -5.618 -3.844 -1.364 1.00 1.14 H new ATOM 0 HD22 LEU A 69 -3.958 -3.863 -0.723 1.00 1.14 H new ATOM 0 HD23 LEU A 69 -5.199 -4.919 -0.009 1.00 1.14 H new ATOM 1115 N VAL A 70 -6.748 -0.839 3.441 1.00 0.45 N ATOM 1116 CA VAL A 70 -8.105 -0.643 3.847 1.00 0.56 C ATOM 1117 C VAL A 70 -8.760 -0.083 2.632 1.00 0.55 C ATOM 1118 O VAL A 70 -8.285 0.753 1.864 1.00 0.58 O ATOM 1119 CB VAL A 70 -8.280 0.363 4.946 1.00 0.77 C ATOM 1120 CG1 VAL A 70 -9.720 0.478 5.475 1.00 1.23 C ATOM 1121 CG2 VAL A 70 -7.379 -0.121 6.094 1.00 0.97 C ATOM 0 H VAL A 70 -6.319 0.036 3.142 1.00 0.45 H new ATOM 0 HA VAL A 70 -8.510 -1.581 4.226 1.00 0.56 H new ATOM 0 HB VAL A 70 -8.027 1.350 4.558 1.00 0.77 H new ATOM 0 HG11 VAL A 70 -9.758 1.226 6.267 1.00 1.23 H new ATOM 0 HG12 VAL A 70 -10.383 0.775 4.663 1.00 1.23 H new ATOM 0 HG13 VAL A 70 -10.040 -0.486 5.871 1.00 1.23 H new ATOM 0 HG21 VAL A 70 -7.457 0.569 6.934 1.00 0.97 H new ATOM 0 HG22 VAL A 70 -7.695 -1.115 6.411 1.00 0.97 H new ATOM 0 HG23 VAL A 70 -6.345 -0.161 5.753 1.00 0.97 H new ATOM 1131 N LEU A 71 -10.024 -0.493 2.421 1.00 0.73 N ATOM 1132 CA LEU A 71 -10.759 -0.125 1.251 1.00 0.84 C ATOM 1133 C LEU A 71 -11.957 0.664 1.655 1.00 0.85 C ATOM 1134 O LEU A 71 -12.838 0.091 2.292 1.00 1.03 O ATOM 1135 CB LEU A 71 -11.287 -1.373 0.524 1.00 1.26 C ATOM 1136 CG LEU A 71 -10.301 -2.428 -0.004 1.00 1.86 C ATOM 1137 CD1 LEU A 71 -11.084 -3.583 -0.650 1.00 1.95 C ATOM 1138 CD2 LEU A 71 -9.198 -1.813 -0.882 1.00 2.78 C ATOM 0 H LEU A 71 -10.542 -1.086 3.069 1.00 0.73 H new ATOM 0 HA LEU A 71 -10.092 0.443 0.602 1.00 0.84 H new ATOM 0 HB2 LEU A 71 -11.971 -1.880 1.205 1.00 1.26 H new ATOM 0 HB3 LEU A 71 -11.879 -1.028 -0.324 1.00 1.26 H new ATOM 0 HG LEU A 71 -9.744 -2.858 0.828 1.00 1.86 H new ATOM 0 HD11 LEU A 71 -10.386 -4.331 -1.025 1.00 1.95 H new ATOM 0 HD12 LEU A 71 -11.740 -4.038 0.092 1.00 1.95 H new ATOM 0 HD13 LEU A 71 -11.682 -3.199 -1.476 1.00 1.95 H new ATOM 0 HD21 LEU A 71 -8.528 -2.600 -1.229 1.00 2.78 H new ATOM 0 HD22 LEU A 71 -9.651 -1.317 -1.740 1.00 2.78 H new ATOM 0 HD23 LEU A 71 -8.632 -1.086 -0.299 1.00 2.78 H new ATOM 1150 N ARG A 72 -12.021 1.977 1.368 1.00 0.92 N ATOM 1151 CA ARG A 72 -13.122 2.834 1.678 1.00 1.10 C ATOM 1152 C ARG A 72 -13.338 3.672 0.463 1.00 1.35 C ATOM 1153 O ARG A 72 -12.395 3.940 -0.280 1.00 1.56 O ATOM 1154 CB ARG A 72 -12.686 3.633 2.917 1.00 1.34 C ATOM 1155 CG ARG A 72 -13.823 4.270 3.719 1.00 1.65 C ATOM 1156 CD ARG A 72 -13.327 4.680 5.107 1.00 1.99 C ATOM 1157 NE ARG A 72 -14.158 5.818 5.592 1.00 2.54 N ATOM 1158 CZ ARG A 72 -13.848 6.623 6.650 1.00 2.98 C ATOM 1159 NH1 ARG A 72 -12.793 6.328 7.464 1.00 2.89 N ATOM 1160 NH2 ARG A 72 -14.654 7.688 6.935 1.00 3.75 N ATOM 0 H ARG A 72 -11.262 2.466 0.894 1.00 0.92 H new ATOM 0 HA ARG A 72 -14.063 2.335 1.911 1.00 1.10 H new ATOM 0 HB2 ARG A 72 -12.125 2.971 3.577 1.00 1.34 H new ATOM 0 HB3 ARG A 72 -12.003 4.420 2.599 1.00 1.34 H new ATOM 0 HG2 ARG A 72 -14.206 5.142 3.190 1.00 1.65 H new ATOM 0 HG3 ARG A 72 -14.650 3.566 3.814 1.00 1.65 H new ATOM 0 HD2 ARG A 72 -13.397 3.839 5.797 1.00 1.99 H new ATOM 0 HD3 ARG A 72 -12.277 4.970 5.063 1.00 1.99 H new ATOM 0 HE ARG A 72 -15.027 6.011 5.094 1.00 2.54 H new ATOM 0 HH11 ARG A 72 -12.227 5.499 7.285 1.00 2.89 H new ATOM 0 HH12 ARG A 72 -12.571 6.937 8.252 1.00 2.89 H new ATOM 0 HH21 ARG A 72 -15.476 7.874 6.360 1.00 3.75 H new ATOM 0 HH22 ARG A 72 -14.434 8.298 7.723 1.00 3.75 H new ATOM 1174 N LEU A 73 -14.570 4.205 0.382 1.00 1.54 N ATOM 1175 CA LEU A 73 -14.918 5.230 -0.552 1.00 1.93 C ATOM 1176 C LEU A 73 -14.219 6.532 -0.361 1.00 2.13 C ATOM 1177 O LEU A 73 -14.105 7.065 0.742 1.00 2.57 O ATOM 1178 CB LEU A 73 -16.430 5.472 -0.409 1.00 2.23 C ATOM 1179 CG LEU A 73 -17.370 4.363 -0.912 1.00 2.50 C ATOM 1180 CD1 LEU A 73 -18.297 3.997 0.260 1.00 2.79 C ATOM 1181 CD2 LEU A 73 -18.180 4.784 -2.150 1.00 3.14 C ATOM 0 H LEU A 73 -15.344 3.916 0.981 1.00 1.54 H new ATOM 0 HA LEU A 73 -14.613 4.876 -1.537 1.00 1.93 H new ATOM 0 HB2 LEU A 73 -16.646 5.646 0.645 1.00 2.23 H new ATOM 0 HB3 LEU A 73 -16.677 6.391 -0.941 1.00 2.23 H new ATOM 0 HG LEU A 73 -16.782 3.504 -1.234 1.00 2.50 H new ATOM 0 HD11 LEU A 73 -18.984 3.211 -0.052 1.00 2.79 H new ATOM 0 HD12 LEU A 73 -17.699 3.644 1.100 1.00 2.79 H new ATOM 0 HD13 LEU A 73 -18.865 4.876 0.563 1.00 2.79 H new ATOM 0 HD21 LEU A 73 -18.825 3.962 -2.460 1.00 3.14 H new ATOM 0 HD22 LEU A 73 -18.791 5.653 -1.907 1.00 3.14 H new ATOM 0 HD23 LEU A 73 -17.498 5.036 -2.962 1.00 3.14 H new ATOM 1193 N ARG A 74 -13.777 7.127 -1.483 1.00 2.32 N ATOM 1194 CA ARG A 74 -13.242 8.453 -1.456 1.00 2.55 C ATOM 1195 C ARG A 74 -14.302 9.461 -1.174 1.00 2.58 C ATOM 1196 O ARG A 74 -15.302 9.533 -1.886 1.00 3.08 O ATOM 1197 CB ARG A 74 -12.609 8.814 -2.810 1.00 3.29 C ATOM 1198 CG ARG A 74 -11.797 10.111 -2.841 1.00 4.01 C ATOM 1199 CD ARG A 74 -10.632 10.179 -3.831 1.00 4.67 C ATOM 1200 NE ARG A 74 -11.229 10.156 -5.195 1.00 5.36 N ATOM 1201 CZ ARG A 74 -10.584 10.543 -6.335 1.00 6.04 C ATOM 1202 NH1 ARG A 74 -9.259 10.867 -6.383 1.00 6.20 N ATOM 1203 NH2 ARG A 74 -11.305 10.599 -7.492 1.00 6.80 N ATOM 0 H ARG A 74 -13.790 6.692 -2.406 1.00 2.32 H new ATOM 0 HA ARG A 74 -12.492 8.471 -0.665 1.00 2.55 H new ATOM 0 HB2 ARG A 74 -11.960 7.994 -3.116 1.00 3.29 H new ATOM 0 HB3 ARG A 74 -13.403 8.887 -3.553 1.00 3.29 H new ATOM 0 HG2 ARG A 74 -12.479 10.932 -3.063 1.00 4.01 H new ATOM 0 HG3 ARG A 74 -11.402 10.287 -1.841 1.00 4.01 H new ATOM 0 HD2 ARG A 74 -10.048 11.087 -3.679 1.00 4.67 H new ATOM 0 HD3 ARG A 74 -9.955 9.337 -3.690 1.00 4.67 H new ATOM 0 HE ARG A 74 -12.190 9.827 -5.285 1.00 5.36 H new ATOM 0 HH11 ARG A 74 -8.693 10.827 -5.535 1.00 6.20 H new ATOM 0 HH12 ARG A 74 -8.835 11.149 -7.267 1.00 6.20 H new ATOM 0 HH21 ARG A 74 -12.296 10.356 -7.488 1.00 6.80 H new ATOM 0 HH22 ARG A 74 -10.853 10.884 -8.361 1.00 6.80 H new ATOM 1217 N GLY A 75 -14.120 10.280 -0.122 1.00 2.73 N ATOM 1218 CA GLY A 75 -15.053 11.261 0.338 1.00 3.22 C ATOM 1219 C GLY A 75 -14.736 11.818 1.684 1.00 3.16 C ATOM 1220 O GLY A 75 -15.142 11.200 2.667 1.00 3.57 O ATOM 0 H GLY A 75 -13.270 10.255 0.441 1.00 2.73 H new ATOM 0 HA2 GLY A 75 -15.089 12.078 -0.382 1.00 3.22 H new ATOM 0 HA3 GLY A 75 -16.048 10.816 0.366 1.00 3.22 H new ATOM 1224 N GLY A 76 -14.024 12.960 1.687 1.00 3.14 N ATOM 1225 CA GLY A 76 -13.855 13.738 2.874 1.00 3.37 C ATOM 1226 C GLY A 76 -12.508 14.444 2.912 1.00 3.48 C ATOM 1227 O GLY A 76 -11.495 13.707 2.771 1.00 3.87 O ATOM 1228 OXT GLY A 76 -12.466 15.687 3.117 1.00 3.70 O ATOM 0 H GLY A 76 -13.564 13.345 0.862 1.00 3.14 H new ATOM 0 HA2 GLY A 76 -14.653 14.478 2.938 1.00 3.37 H new ATOM 0 HA3 GLY A 76 -13.949 13.091 3.746 1.00 3.37 H new TER 1232 GLY A 76