USER MOD reduce.3.24.130724 H: found=0, std=0, add=630, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 629 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 MET CE :methyl 149:sc= -0.272 (180deg=-1.73!) USER MOD Single : A 1 MET N :NH3+ 162:sc= 1.23 (180deg=1.13) USER MOD Single : A 2 GLN :FLIP amide:sc= 0.585 F(o=0,f=0.59) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.549 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -127:sc= 0.84 (180deg=-0.572!) USER MOD Single : A 12 THR OG1 : rot 180:sc= -0.147 USER MOD Single : A 14 THR OG1 : rot -84:sc= 0.525 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc=0.000809 USER MOD Single : A 25 ASN : amide:sc= -0.308 K(o=-0.31,f=-1.5) USER MOD Single : A 27 LYS NZ :NH3+ 152:sc= 1.24 (180deg=1.16) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= 0 K(o=0,f=-0.81) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= -0.0967 K(o=-0.097,f=-2.6!) USER MOD Single : A 41 GLN : amide:sc= 0.118 K(o=0.12,f=-2.6!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= -0.0835 X(o=-0.083,f=-0.15) USER MOD Single : A 55 THR OG1 : rot 180:sc= 0 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 150:sc= 0.184 USER MOD Single : A 60 ASN : amide:sc= -0.114 X(o=-0.11,f=0) USER MOD Single : A 62 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 63 LYS NZ :NH3+ 146:sc= 1.23 (180deg=0.74) USER MOD Single : A 65 SER OG : rot 180:sc= 0 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HE2:sc= 0.597 K(o=0.6,f=-4!) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -13.138 3.111 -4.858 1.00 9.67 N ATOM 2 CA MET A 1 -12.689 3.138 -3.448 1.00 10.38 C ATOM 3 C MET A 1 -11.421 3.892 -3.240 1.00 9.62 C ATOM 4 O MET A 1 -10.327 3.567 -3.699 1.00 9.62 O ATOM 5 CB MET A 1 -12.582 1.703 -2.906 1.00 13.77 C ATOM 6 CG MET A 1 -12.459 1.665 -1.381 1.00 16.29 C ATOM 7 SD MET A 1 -12.334 -0.053 -0.800 1.00 17.17 S ATOM 8 CE MET A 1 -10.654 -0.256 -1.458 1.00 16.11 C ATOM 0 H1 MET A 1 -13.827 2.343 -4.988 1.00 9.67 H new ATOM 0 H2 MET A 1 -13.583 4.020 -5.098 1.00 9.67 H new ATOM 0 H3 MET A 1 -12.320 2.951 -5.480 1.00 9.67 H new ATOM 0 HA MET A 1 -13.445 3.684 -2.884 1.00 10.38 H new ATOM 0 HB2 MET A 1 -13.461 1.135 -3.212 1.00 13.77 H new ATOM 0 HB3 MET A 1 -11.716 1.213 -3.350 1.00 13.77 H new ATOM 0 HG2 MET A 1 -11.580 2.227 -1.066 1.00 16.29 H new ATOM 0 HG3 MET A 1 -13.325 2.147 -0.927 1.00 16.29 H new ATOM 0 HE1 MET A 1 -10.100 -0.955 -0.832 1.00 16.11 H new ATOM 0 HE2 MET A 1 -10.706 -0.643 -2.476 1.00 16.11 H new ATOM 0 HE3 MET A 1 -10.146 0.708 -1.462 1.00 16.11 H new ATOM 20 N GLN A 2 -11.602 4.956 -2.437 1.00 9.27 N ATOM 21 CA GLN A 2 -10.512 5.811 -2.080 1.00 9.07 C ATOM 22 C GLN A 2 -9.823 5.346 -0.844 1.00 8.72 C ATOM 23 O GLN A 2 -10.365 4.978 0.197 1.00 8.22 O ATOM 24 CB GLN A 2 -11.131 7.180 -1.749 1.00 14.46 C ATOM 25 CG GLN A 2 -10.052 8.264 -1.767 1.00 17.01 C ATOM 26 CD GLN A 2 -10.558 9.699 -1.744 1.00 20.10 C ATOM 27 OE1 GLN A 2 -11.331 10.121 -2.780 1.00 21.89 O flip ATOM 28 NE2 GLN A 2 -10.461 10.347 -0.703 1.00 19.49 N flip ATOM 0 H GLN A 2 -12.501 5.224 -2.036 1.00 9.27 H new ATOM 0 HA GLN A 2 -9.791 5.832 -2.897 1.00 9.07 H new ATOM 0 HB2 GLN A 2 -11.910 7.420 -2.473 1.00 14.46 H new ATOM 0 HB3 GLN A 2 -11.606 7.145 -0.769 1.00 14.46 H new ATOM 0 HG2 GLN A 2 -9.399 8.115 -0.907 1.00 17.01 H new ATOM 0 HG3 GLN A 2 -9.441 8.128 -2.659 1.00 17.01 H new ATOM 0 HE21 GLN A 2 -9.873 10.005 0.058 1.00 19.49 H new ATOM 0 HE22 GLN A 2 -10.968 11.226 -0.600 1.00 19.49 H new ATOM 37 N ILE A 3 -8.493 5.167 -0.932 1.00 5.87 N ATOM 38 CA ILE A 3 -7.559 4.801 0.088 1.00 5.07 C ATOM 39 C ILE A 3 -6.431 5.775 0.092 1.00 4.01 C ATOM 40 O ILE A 3 -6.058 6.292 -0.959 1.00 4.61 O ATOM 41 CB ILE A 3 -7.062 3.395 -0.074 1.00 6.55 C ATOM 42 CG1 ILE A 3 -6.021 3.176 -1.186 1.00 4.72 C ATOM 43 CG2 ILE A 3 -8.324 2.522 -0.177 1.00 5.58 C ATOM 44 CD1 ILE A 3 -5.643 1.697 -1.251 1.00 10.83 C ATOM 0 H ILE A 3 -8.020 5.295 -1.826 1.00 5.87 H new ATOM 0 HA ILE A 3 -8.071 4.834 1.050 1.00 5.07 H new ATOM 0 HB ILE A 3 -6.461 3.107 0.788 1.00 6.55 H new ATOM 0 HG12 ILE A 3 -6.425 3.501 -2.145 1.00 4.72 H new ATOM 0 HG13 ILE A 3 -5.135 3.780 -0.992 1.00 4.72 H new ATOM 0 HG21 ILE A 3 -8.035 1.478 -0.297 1.00 5.58 H new ATOM 0 HG22 ILE A 3 -8.918 2.632 0.731 1.00 5.58 H new ATOM 0 HG23 ILE A 3 -8.915 2.837 -1.037 1.00 5.58 H new ATOM 0 HD11 ILE A 3 -4.906 1.544 -2.039 1.00 10.83 H new ATOM 0 HD12 ILE A 3 -5.222 1.387 -0.295 1.00 10.83 H new ATOM 0 HD13 ILE A 3 -6.532 1.103 -1.465 1.00 10.83 H new ATOM 56 N PHE A 4 -5.858 6.042 1.279 1.00 4.55 N ATOM 57 CA PHE A 4 -4.726 6.846 1.622 1.00 4.68 C ATOM 58 C PHE A 4 -3.597 5.895 1.824 1.00 5.30 C ATOM 59 O PHE A 4 -3.742 4.859 2.471 1.00 5.58 O ATOM 60 CB PHE A 4 -5.010 7.739 2.842 1.00 4.83 C ATOM 61 CG PHE A 4 -6.226 8.564 2.597 1.00 7.97 C ATOM 62 CD1 PHE A 4 -6.216 9.513 1.602 1.00 6.69 C ATOM 63 CD2 PHE A 4 -7.392 8.368 3.299 1.00 8.34 C ATOM 64 CE1 PHE A 4 -7.337 10.230 1.256 1.00 9.10 C ATOM 65 CE2 PHE A 4 -8.502 9.111 2.972 1.00 10.61 C ATOM 66 CZ PHE A 4 -8.505 10.037 1.955 1.00 8.90 C ATOM 0 H PHE A 4 -6.255 5.627 2.122 1.00 4.55 H new ATOM 0 HA PHE A 4 -4.476 7.556 0.833 1.00 4.68 H new ATOM 0 HB2 PHE A 4 -5.152 7.122 3.729 1.00 4.83 H new ATOM 0 HB3 PHE A 4 -4.155 8.386 3.037 1.00 4.83 H new ATOM 0 HD1 PHE A 4 -5.294 9.702 1.073 1.00 6.69 H new ATOM 0 HD2 PHE A 4 -7.435 7.641 4.096 1.00 8.34 H new ATOM 0 HE1 PHE A 4 -7.300 10.939 0.442 1.00 9.10 H new ATOM 0 HE2 PHE A 4 -9.410 8.961 3.538 1.00 10.61 H new ATOM 0 HZ PHE A 4 -9.397 10.595 1.713 1.00 8.90 H new ATOM 76 N VAL A 5 -2.421 6.285 1.301 1.00 4.44 N ATOM 77 CA VAL A 5 -1.221 5.563 1.593 1.00 3.87 C ATOM 78 C VAL A 5 -0.163 6.471 2.119 1.00 4.93 C ATOM 79 O VAL A 5 0.319 7.284 1.332 1.00 6.84 O ATOM 80 CB VAL A 5 -0.719 4.740 0.444 1.00 2.99 C ATOM 81 CG1 VAL A 5 0.434 3.925 1.054 1.00 5.28 C ATOM 82 CG2 VAL A 5 -1.803 3.826 -0.151 1.00 9.13 C ATOM 0 H VAL A 5 -2.300 7.089 0.684 1.00 4.44 H new ATOM 0 HA VAL A 5 -1.481 4.848 2.374 1.00 3.87 H new ATOM 0 HB VAL A 5 -0.406 5.362 -0.394 1.00 2.99 H new ATOM 0 HG11 VAL A 5 0.872 3.285 0.288 1.00 5.28 H new ATOM 0 HG12 VAL A 5 1.195 4.603 1.439 1.00 5.28 H new ATOM 0 HG13 VAL A 5 0.053 3.308 1.868 1.00 5.28 H new ATOM 0 HG21 VAL A 5 -1.383 3.254 -0.979 1.00 9.13 H new ATOM 0 HG22 VAL A 5 -2.163 3.141 0.617 1.00 9.13 H new ATOM 0 HG23 VAL A 5 -2.632 4.433 -0.514 1.00 9.13 H new ATOM 92 N LYS A 6 0.192 6.362 3.412 1.00 6.04 N ATOM 93 CA LYS A 6 1.138 7.240 4.028 1.00 6.12 C ATOM 94 C LYS A 6 2.513 6.667 3.980 1.00 6.57 C ATOM 95 O LYS A 6 2.616 5.456 4.166 1.00 5.76 O ATOM 96 CB LYS A 6 0.602 7.436 5.456 1.00 7.45 C ATOM 97 CG LYS A 6 1.305 8.588 6.177 1.00 11.12 C ATOM 98 CD LYS A 6 1.104 8.570 7.694 1.00 14.54 C ATOM 99 CE LYS A 6 1.487 9.890 8.365 1.00 18.84 C ATOM 100 NZ LYS A 6 1.353 9.722 9.829 1.00 20.55 N ATOM 0 H LYS A 6 -0.184 5.652 4.040 1.00 6.04 H new ATOM 0 HA LYS A 6 1.234 8.197 3.516 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -0.470 7.632 5.418 1.00 7.45 H new ATOM 0 HB3 LYS A 6 0.738 6.516 6.024 1.00 7.45 H new ATOM 0 HG2 LYS A 6 2.372 8.546 5.959 1.00 11.12 H new ATOM 0 HG3 LYS A 6 0.936 9.534 5.780 1.00 11.12 H new ATOM 0 HD2 LYS A 6 0.060 8.347 7.914 1.00 14.54 H new ATOM 0 HD3 LYS A 6 1.699 7.764 8.124 1.00 14.54 H new ATOM 0 HE2 LYS A 6 2.510 10.165 8.106 1.00 18.84 H new ATOM 0 HE3 LYS A 6 0.842 10.696 8.014 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 1.609 10.610 10.305 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 0.370 9.476 10.062 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 1.986 8.962 10.151 1.00 20.55 H new ATOM 114 N THR A 7 3.583 7.459 3.788 1.00 7.41 N ATOM 115 CA THR A 7 4.910 6.946 3.641 1.00 7.48 C ATOM 116 C THR A 7 5.561 7.025 4.979 1.00 8.75 C ATOM 117 O THR A 7 4.956 7.494 5.942 1.00 8.58 O ATOM 118 CB THR A 7 5.810 7.626 2.653 1.00 9.61 C ATOM 119 OG1 THR A 7 6.009 9.027 2.776 1.00 11.78 O ATOM 120 CG2 THR A 7 5.074 7.413 1.320 1.00 9.17 C ATOM 0 H THR A 7 3.525 8.476 3.734 1.00 7.41 H new ATOM 0 HA THR A 7 4.783 5.939 3.243 1.00 7.48 H new ATOM 0 HB THR A 7 6.808 7.207 2.782 1.00 9.61 H new ATOM 0 HG1 THR A 7 6.616 9.334 2.071 1.00 11.78 H new ATOM 0 HG21 THR A 7 5.644 7.873 0.512 1.00 9.17 H new ATOM 0 HG22 THR A 7 4.970 6.345 1.128 1.00 9.17 H new ATOM 0 HG23 THR A 7 4.086 7.870 1.373 1.00 9.17 H new ATOM 128 N LEU A 8 6.784 6.502 5.176 1.00 9.84 N ATOM 129 CA LEU A 8 7.544 6.548 6.387 1.00 14.15 C ATOM 130 C LEU A 8 7.858 7.922 6.871 1.00 17.37 C ATOM 131 O LEU A 8 7.675 8.174 8.060 1.00 17.01 O ATOM 132 CB LEU A 8 8.810 5.699 6.187 1.00 16.63 C ATOM 133 CG LEU A 8 9.835 5.698 7.335 1.00 18.88 C ATOM 134 CD1 LEU A 8 9.190 5.040 8.566 1.00 18.59 C ATOM 135 CD2 LEU A 8 11.135 4.940 7.018 1.00 19.31 C ATOM 0 H LEU A 8 7.278 6.010 4.432 1.00 9.84 H new ATOM 0 HA LEU A 8 6.928 6.134 7.186 1.00 14.15 H new ATOM 0 HB2 LEU A 8 8.503 4.669 6.005 1.00 16.63 H new ATOM 0 HB3 LEU A 8 9.312 6.046 5.284 1.00 16.63 H new ATOM 0 HG LEU A 8 10.107 6.740 7.506 1.00 18.88 H new ATOM 0 HD11 LEU A 8 9.904 5.031 9.390 1.00 18.59 H new ATOM 0 HD12 LEU A 8 8.305 5.605 8.859 1.00 18.59 H new ATOM 0 HD13 LEU A 8 8.903 4.017 8.323 1.00 18.59 H new ATOM 0 HD21 LEU A 8 11.803 4.987 7.878 1.00 19.31 H new ATOM 0 HD22 LEU A 8 10.904 3.898 6.795 1.00 19.31 H new ATOM 0 HD23 LEU A 8 11.621 5.396 6.156 1.00 19.31 H new ATOM 147 N THR A 9 8.414 8.791 6.008 1.00 18.33 N ATOM 148 CA THR A 9 8.646 10.184 6.232 1.00 19.24 C ATOM 149 C THR A 9 7.428 11.035 6.348 1.00 19.48 C ATOM 150 O THR A 9 7.351 11.860 7.258 1.00 23.14 O ATOM 151 CB THR A 9 9.605 10.874 5.308 1.00 18.97 C ATOM 152 OG1 THR A 9 9.380 10.649 3.924 1.00 20.24 O ATOM 153 CG2 THR A 9 10.981 10.245 5.587 1.00 19.70 C ATOM 0 H THR A 9 8.725 8.495 5.083 1.00 18.33 H new ATOM 0 HA THR A 9 9.124 10.104 7.208 1.00 19.24 H new ATOM 0 HB THR A 9 9.504 11.944 5.492 1.00 18.97 H new ATOM 0 HG1 THR A 9 10.049 11.137 3.400 1.00 20.24 H new ATOM 0 HG21 THR A 9 11.729 10.706 4.942 1.00 19.70 H new ATOM 0 HG22 THR A 9 11.251 10.408 6.630 1.00 19.70 H new ATOM 0 HG23 THR A 9 10.939 9.175 5.386 1.00 19.70 H new ATOM 161 N GLY A 10 6.467 10.698 5.470 1.00 19.43 N ATOM 162 CA GLY A 10 5.078 10.907 5.737 1.00 18.74 C ATOM 163 C GLY A 10 4.409 11.854 4.801 1.00 17.62 C ATOM 164 O GLY A 10 3.907 12.901 5.207 1.00 19.74 O ATOM 0 H GLY A 10 6.657 10.274 4.562 1.00 19.43 H new ATOM 0 HA2 GLY A 10 4.563 9.947 5.694 1.00 18.74 H new ATOM 0 HA3 GLY A 10 4.968 11.282 6.755 1.00 18.74 H new ATOM 168 N LYS A 11 4.450 11.470 3.512 1.00 13.56 N ATOM 169 CA LYS A 11 3.596 12.037 2.516 1.00 11.91 C ATOM 170 C LYS A 11 2.400 11.162 2.360 1.00 10.18 C ATOM 171 O LYS A 11 2.632 9.959 2.246 1.00 9.10 O ATOM 172 CB LYS A 11 4.344 12.033 1.172 1.00 13.43 C ATOM 173 CG LYS A 11 3.558 12.689 0.035 1.00 16.69 C ATOM 174 CD LYS A 11 4.223 12.561 -1.337 1.00 17.92 C ATOM 175 CE LYS A 11 5.519 13.361 -1.483 1.00 20.81 C ATOM 176 NZ LYS A 11 5.821 13.386 -2.931 1.00 21.93 N ATOM 0 H LYS A 11 5.085 10.756 3.157 1.00 13.56 H new ATOM 0 HA LYS A 11 3.308 13.048 2.805 1.00 11.91 H new ATOM 0 HB2 LYS A 11 5.295 12.552 1.293 1.00 13.43 H new ATOM 0 HB3 LYS A 11 4.575 11.004 0.897 1.00 13.43 H new ATOM 0 HG2 LYS A 11 2.565 12.242 -0.011 1.00 16.69 H new ATOM 0 HG3 LYS A 11 3.422 13.746 0.264 1.00 16.69 H new ATOM 0 HD2 LYS A 11 4.435 11.509 -1.529 1.00 17.92 H new ATOM 0 HD3 LYS A 11 3.519 12.889 -2.102 1.00 17.92 H new ATOM 0 HE2 LYS A 11 5.400 14.371 -1.092 1.00 20.81 H new ATOM 0 HE3 LYS A 11 6.330 12.896 -0.923 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 6.793 13.050 -3.089 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 5.155 12.767 -3.435 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 5.728 14.358 -3.288 1.00 21.93 H new ATOM 190 N THR A 12 1.174 11.703 2.474 1.00 9.63 N ATOM 191 CA THR A 12 0.060 10.824 2.300 1.00 9.85 C ATOM 192 C THR A 12 -0.375 10.947 0.881 1.00 11.66 C ATOM 193 O THR A 12 -0.903 11.983 0.480 1.00 12.33 O ATOM 194 CB THR A 12 -1.004 11.248 3.269 1.00 10.85 C ATOM 195 OG1 THR A 12 -0.612 11.021 4.615 1.00 10.91 O ATOM 196 CG2 THR A 12 -2.262 10.384 3.083 1.00 9.63 C ATOM 0 H THR A 12 0.960 12.680 2.673 1.00 9.63 H new ATOM 0 HA THR A 12 0.297 9.779 2.498 1.00 9.85 H new ATOM 0 HB THR A 12 -1.180 12.307 3.078 1.00 10.85 H new ATOM 0 HG1 THR A 12 -1.329 11.311 5.218 1.00 10.91 H new ATOM 0 HG21 THR A 12 -3.028 10.700 3.791 1.00 9.63 H new ATOM 0 HG22 THR A 12 -2.637 10.501 2.066 1.00 9.63 H new ATOM 0 HG23 THR A 12 -2.014 9.337 3.260 1.00 9.63 H new ATOM 204 N ILE A 13 -0.221 9.882 0.074 1.00 10.42 N ATOM 205 CA ILE A 13 -0.611 9.805 -1.300 1.00 11.84 C ATOM 206 C ILE A 13 -1.999 9.263 -1.339 1.00 10.55 C ATOM 207 O ILE A 13 -2.328 8.381 -0.547 1.00 11.92 O ATOM 208 CB ILE A 13 0.345 9.108 -2.222 1.00 14.86 C ATOM 209 CG1 ILE A 13 0.456 7.587 -2.022 1.00 14.87 C ATOM 210 CG2 ILE A 13 1.692 9.843 -2.111 1.00 17.08 C ATOM 211 CD1 ILE A 13 1.244 6.882 -3.126 1.00 16.46 C ATOM 0 H ILE A 13 0.205 9.016 0.405 1.00 10.42 H new ATOM 0 HA ILE A 13 -0.583 10.812 -1.716 1.00 11.84 H new ATOM 0 HB ILE A 13 -0.042 9.166 -3.240 1.00 14.86 H new ATOM 0 HG12 ILE A 13 0.934 7.389 -1.063 1.00 14.87 H new ATOM 0 HG13 ILE A 13 -0.546 7.161 -1.973 1.00 14.87 H new ATOM 0 HG21 ILE A 13 2.421 9.368 -2.768 1.00 17.08 H new ATOM 0 HG22 ILE A 13 1.563 10.885 -2.405 1.00 17.08 H new ATOM 0 HG23 ILE A 13 2.047 9.798 -1.082 1.00 17.08 H new ATOM 0 HD11 ILE A 13 1.282 5.812 -2.920 1.00 16.46 H new ATOM 0 HD12 ILE A 13 0.755 7.050 -4.086 1.00 16.46 H new ATOM 0 HD13 ILE A 13 2.258 7.281 -3.161 1.00 16.46 H new ATOM 223 N THR A 14 -2.881 9.752 -2.229 1.00 9.39 N ATOM 224 CA THR A 14 -4.222 9.270 -2.347 1.00 9.63 C ATOM 225 C THR A 14 -4.405 8.460 -3.584 1.00 11.20 C ATOM 226 O THR A 14 -4.194 8.931 -4.701 1.00 11.63 O ATOM 227 CB THR A 14 -5.217 10.389 -2.425 1.00 10.38 C ATOM 228 OG1 THR A 14 -5.162 11.075 -1.183 1.00 16.30 O ATOM 229 CG2 THR A 14 -6.658 9.872 -2.578 1.00 11.66 C ATOM 0 H THR A 14 -2.656 10.502 -2.883 1.00 9.39 H new ATOM 0 HA THR A 14 -4.391 8.668 -1.454 1.00 9.63 H new ATOM 0 HB THR A 14 -4.973 11.012 -3.285 1.00 10.38 H new ATOM 0 HG1 THR A 14 -5.736 10.620 -0.532 1.00 16.30 H new ATOM 0 HG21 THR A 14 -7.344 10.717 -2.630 1.00 11.66 H new ATOM 0 HG22 THR A 14 -6.738 9.283 -3.491 1.00 11.66 H new ATOM 0 HG23 THR A 14 -6.914 9.249 -1.721 1.00 11.66 H new ATOM 237 N LEU A 15 -4.888 7.208 -3.491 1.00 8.29 N ATOM 238 CA LEU A 15 -5.116 6.425 -4.665 1.00 9.03 C ATOM 239 C LEU A 15 -6.545 6.005 -4.621 1.00 8.59 C ATOM 240 O LEU A 15 -7.029 5.512 -3.602 1.00 7.79 O ATOM 241 CB LEU A 15 -4.296 5.132 -4.811 1.00 11.08 C ATOM 242 CG LEU A 15 -2.761 5.197 -4.746 1.00 15.79 C ATOM 243 CD1 LEU A 15 -2.148 6.507 -5.268 1.00 15.27 C ATOM 244 CD2 LEU A 15 -2.271 4.928 -3.313 1.00 15.88 C ATOM 0 H LEU A 15 -5.118 6.742 -2.613 1.00 8.29 H new ATOM 0 HA LEU A 15 -4.822 7.060 -5.500 1.00 9.03 H new ATOM 0 HB2 LEU A 15 -4.627 4.446 -4.032 1.00 11.08 H new ATOM 0 HB3 LEU A 15 -4.564 4.682 -5.767 1.00 11.08 H new ATOM 0 HG LEU A 15 -2.415 4.416 -5.423 1.00 15.79 H new ATOM 0 HD11 LEU A 15 -1.062 6.460 -5.182 1.00 15.27 H new ATOM 0 HD12 LEU A 15 -2.424 6.647 -6.313 1.00 15.27 H new ATOM 0 HD13 LEU A 15 -2.523 7.344 -4.679 1.00 15.27 H new ATOM 0 HD21 LEU A 15 -1.182 4.978 -3.285 1.00 15.88 H new ATOM 0 HD22 LEU A 15 -2.686 5.678 -2.640 1.00 15.88 H new ATOM 0 HD23 LEU A 15 -2.597 3.937 -2.997 1.00 15.88 H new ATOM 256 N GLU A 16 -7.212 5.984 -5.788 1.00 11.04 N ATOM 257 CA GLU A 16 -8.573 5.608 -6.015 1.00 11.50 C ATOM 258 C GLU A 16 -8.555 4.297 -6.723 1.00 10.13 C ATOM 259 O GLU A 16 -8.198 4.187 -7.895 1.00 9.83 O ATOM 260 CB GLU A 16 -9.362 6.702 -6.755 1.00 17.22 C ATOM 261 CG GLU A 16 -9.475 7.934 -5.855 1.00 23.33 C ATOM 262 CD GLU A 16 -10.163 9.064 -6.606 1.00 26.99 C ATOM 263 OE1 GLU A 16 -9.547 9.459 -7.632 1.00 28.90 O ATOM 264 OE2 GLU A 16 -11.193 9.653 -6.181 1.00 28.86 O ATOM 0 H GLU A 16 -6.751 6.257 -6.656 1.00 11.04 H new ATOM 0 HA GLU A 16 -9.107 5.497 -5.071 1.00 11.50 H new ATOM 0 HB2 GLU A 16 -8.860 6.962 -7.687 1.00 17.22 H new ATOM 0 HB3 GLU A 16 -10.355 6.337 -7.019 1.00 17.22 H new ATOM 0 HG2 GLU A 16 -10.039 7.687 -4.956 1.00 23.33 H new ATOM 0 HG3 GLU A 16 -8.483 8.251 -5.532 1.00 23.33 H new ATOM 271 N VAL A 17 -8.931 3.218 -6.014 1.00 8.99 N ATOM 272 CA VAL A 17 -8.804 1.903 -6.562 1.00 8.85 C ATOM 273 C VAL A 17 -10.165 1.310 -6.443 1.00 8.04 C ATOM 274 O VAL A 17 -11.098 2.016 -6.063 1.00 8.99 O ATOM 275 CB VAL A 17 -7.770 1.097 -5.833 1.00 9.78 C ATOM 276 CG1 VAL A 17 -6.405 1.795 -5.954 1.00 12.05 C ATOM 277 CG2 VAL A 17 -8.009 0.977 -4.318 1.00 10.54 C ATOM 0 H VAL A 17 -9.319 3.254 -5.071 1.00 8.99 H new ATOM 0 HA VAL A 17 -8.462 1.921 -7.597 1.00 8.85 H new ATOM 0 HB VAL A 17 -7.817 0.108 -6.288 1.00 9.78 H new ATOM 0 HG11 VAL A 17 -5.650 1.213 -5.425 1.00 12.05 H new ATOM 0 HG12 VAL A 17 -6.130 1.876 -7.006 1.00 12.05 H new ATOM 0 HG13 VAL A 17 -6.466 2.792 -5.517 1.00 12.05 H new ATOM 0 HG21 VAL A 17 -7.215 0.379 -3.871 1.00 10.54 H new ATOM 0 HG22 VAL A 17 -8.011 1.971 -3.870 1.00 10.54 H new ATOM 0 HG23 VAL A 17 -8.971 0.496 -4.138 1.00 10.54 H new ATOM 287 N GLU A 18 -10.375 0.039 -6.831 1.00 7.29 N ATOM 288 CA GLU A 18 -11.522 -0.795 -6.649 1.00 7.08 C ATOM 289 C GLU A 18 -11.219 -1.788 -5.580 1.00 6.45 C ATOM 290 O GLU A 18 -10.055 -2.076 -5.308 1.00 5.28 O ATOM 291 CB GLU A 18 -11.856 -1.534 -7.956 1.00 10.28 C ATOM 292 CG GLU A 18 -12.420 -0.687 -9.098 1.00 12.65 C ATOM 293 CD GLU A 18 -13.793 -0.113 -8.776 1.00 14.15 C ATOM 294 OE1 GLU A 18 -14.748 -0.925 -8.652 1.00 18.17 O ATOM 295 OE2 GLU A 18 -13.913 1.131 -8.615 1.00 14.33 O ATOM 0 H GLU A 18 -9.645 -0.463 -7.336 1.00 7.29 H new ATOM 0 HA GLU A 18 -12.379 -0.183 -6.367 1.00 7.08 H new ATOM 0 HB2 GLU A 18 -10.950 -2.024 -8.311 1.00 10.28 H new ATOM 0 HB3 GLU A 18 -12.575 -2.321 -7.728 1.00 10.28 H new ATOM 0 HG2 GLU A 18 -11.731 0.129 -9.315 1.00 12.65 H new ATOM 0 HG3 GLU A 18 -12.487 -1.296 -9.999 1.00 12.65 H new ATOM 302 N PRO A 19 -12.175 -2.391 -4.938 1.00 7.24 N ATOM 303 CA PRO A 19 -11.953 -3.228 -3.794 1.00 7.07 C ATOM 304 C PRO A 19 -11.523 -4.593 -4.207 1.00 6.65 C ATOM 305 O PRO A 19 -11.133 -5.331 -3.303 1.00 6.37 O ATOM 306 CB PRO A 19 -13.292 -3.150 -3.064 1.00 7.61 C ATOM 307 CG PRO A 19 -14.344 -3.037 -4.179 1.00 8.16 C ATOM 308 CD PRO A 19 -13.581 -2.034 -5.059 1.00 7.49 C ATOM 0 HA PRO A 19 -11.138 -2.919 -3.140 1.00 7.07 H new ATOM 0 HB2 PRO A 19 -13.460 -4.035 -2.451 1.00 7.61 H new ATOM 0 HB3 PRO A 19 -13.329 -2.289 -2.397 1.00 7.61 H new ATOM 0 HG2 PRO A 19 -14.541 -3.984 -4.680 1.00 8.16 H new ATOM 0 HG3 PRO A 19 -15.303 -2.657 -3.827 1.00 8.16 H new ATOM 0 HD2 PRO A 19 -13.912 -2.093 -6.096 1.00 7.49 H new ATOM 0 HD3 PRO A 19 -13.755 -1.011 -4.727 1.00 7.49 H new ATOM 316 N SER A 20 -11.614 -4.888 -5.516 1.00 6.80 N ATOM 317 CA SER A 20 -11.140 -6.139 -6.022 1.00 6.28 C ATOM 318 C SER A 20 -9.744 -6.040 -6.535 1.00 8.45 C ATOM 319 O SER A 20 -9.251 -7.056 -7.020 1.00 7.26 O ATOM 320 CB SER A 20 -12.057 -6.606 -7.165 1.00 8.57 C ATOM 321 OG SER A 20 -13.411 -6.642 -6.739 1.00 11.13 O ATOM 0 H SER A 20 -12.012 -4.266 -6.219 1.00 6.80 H new ATOM 0 HA SER A 20 -11.150 -6.854 -5.199 1.00 6.28 H new ATOM 0 HB2 SER A 20 -11.956 -5.933 -8.017 1.00 8.57 H new ATOM 0 HB3 SER A 20 -11.750 -7.596 -7.503 1.00 8.57 H new ATOM 0 HG SER A 20 -13.979 -6.940 -7.480 1.00 11.13 H new ATOM 327 N ASP A 21 -9.006 -4.916 -6.482 1.00 7.50 N ATOM 328 CA ASP A 21 -7.658 -4.877 -6.957 1.00 7.70 C ATOM 329 C ASP A 21 -6.715 -5.534 -6.010 1.00 7.08 C ATOM 330 O ASP A 21 -7.028 -5.717 -4.835 1.00 8.11 O ATOM 331 CB ASP A 21 -7.257 -3.463 -7.410 1.00 11.00 C ATOM 332 CG ASP A 21 -8.079 -2.963 -8.590 1.00 15.32 C ATOM 333 OD1 ASP A 21 -8.214 -3.643 -9.641 1.00 14.36 O ATOM 334 OD2 ASP A 21 -8.591 -1.813 -8.521 1.00 18.03 O ATOM 0 H ASP A 21 -9.346 -4.030 -6.108 1.00 7.50 H new ATOM 0 HA ASP A 21 -7.592 -5.482 -7.861 1.00 7.70 H new ATOM 0 HB2 ASP A 21 -7.373 -2.773 -6.574 1.00 11.00 H new ATOM 0 HB3 ASP A 21 -6.201 -3.460 -7.682 1.00 11.00 H new ATOM 339 N THR A 22 -5.495 -5.929 -6.416 1.00 5.37 N ATOM 340 CA THR A 22 -4.541 -6.555 -5.553 1.00 6.01 C ATOM 341 C THR A 22 -3.643 -5.650 -4.782 1.00 8.01 C ATOM 342 O THR A 22 -3.579 -4.474 -5.136 1.00 8.11 O ATOM 343 CB THR A 22 -3.655 -7.564 -6.221 1.00 8.92 C ATOM 344 OG1 THR A 22 -3.178 -7.104 -7.476 1.00 10.22 O ATOM 345 CG2 THR A 22 -4.521 -8.781 -6.588 1.00 9.65 C ATOM 0 H THR A 22 -5.162 -5.810 -7.373 1.00 5.37 H new ATOM 0 HA THR A 22 -5.228 -7.041 -4.860 1.00 6.01 H new ATOM 0 HB THR A 22 -2.831 -7.771 -5.538 1.00 8.92 H new ATOM 0 HG1 THR A 22 -2.603 -7.788 -7.878 1.00 10.22 H new ATOM 0 HG21 THR A 22 -3.902 -9.534 -7.077 1.00 9.65 H new ATOM 0 HG22 THR A 22 -4.958 -9.203 -5.683 1.00 9.65 H new ATOM 0 HG23 THR A 22 -5.317 -8.470 -7.265 1.00 9.65 H new ATOM 353 N ILE A 23 -2.942 -6.123 -3.736 1.00 8.32 N ATOM 354 CA ILE A 23 -1.971 -5.372 -3.002 1.00 9.92 C ATOM 355 C ILE A 23 -0.792 -5.117 -3.877 1.00 10.01 C ATOM 356 O ILE A 23 -0.330 -3.979 -3.941 1.00 8.71 O ATOM 357 CB ILE A 23 -1.560 -6.021 -1.714 1.00 10.78 C ATOM 358 CG1 ILE A 23 -2.679 -6.341 -0.709 1.00 11.38 C ATOM 359 CG2 ILE A 23 -0.364 -5.319 -1.049 1.00 10.90 C ATOM 360 CD1 ILE A 23 -3.478 -5.134 -0.220 1.00 12.30 C ATOM 0 H ILE A 23 -3.058 -7.074 -3.386 1.00 8.32 H new ATOM 0 HA ILE A 23 -2.434 -4.429 -2.712 1.00 9.92 H new ATOM 0 HB ILE A 23 -1.235 -7.008 -2.043 1.00 10.78 H new ATOM 0 HG12 ILE A 23 -3.367 -7.050 -1.169 1.00 11.38 H new ATOM 0 HG13 ILE A 23 -2.238 -6.839 0.155 1.00 11.38 H new ATOM 0 HG21 ILE A 23 -0.111 -5.832 -0.121 1.00 10.90 H new ATOM 0 HG22 ILE A 23 0.493 -5.344 -1.722 1.00 10.90 H new ATOM 0 HG23 ILE A 23 -0.625 -4.283 -0.832 1.00 10.90 H new ATOM 0 HD11 ILE A 23 -4.242 -5.464 0.484 1.00 12.30 H new ATOM 0 HD12 ILE A 23 -2.808 -4.431 0.275 1.00 12.30 H new ATOM 0 HD13 ILE A 23 -3.955 -4.645 -1.069 1.00 12.30 H new ATOM 372 N GLU A 24 -0.332 -6.065 -4.713 1.00 9.54 N ATOM 373 CA GLU A 24 0.712 -5.899 -5.676 1.00 11.81 C ATOM 374 C GLU A 24 0.451 -4.741 -6.577 1.00 11.14 C ATOM 375 O GLU A 24 1.291 -3.851 -6.709 1.00 10.62 O ATOM 376 CB GLU A 24 0.800 -7.261 -6.385 1.00 19.24 C ATOM 377 CG GLU A 24 1.977 -7.487 -7.335 1.00 27.76 C ATOM 378 CD GLU A 24 2.040 -8.921 -7.840 1.00 32.92 C ATOM 379 OE1 GLU A 24 1.134 -9.406 -8.570 1.00 34.80 O ATOM 380 OE2 GLU A 24 3.151 -9.483 -7.649 1.00 36.51 O ATOM 0 H GLU A 24 -0.716 -7.010 -4.716 1.00 9.54 H new ATOM 0 HA GLU A 24 1.674 -5.644 -5.231 1.00 11.81 H new ATOM 0 HB2 GLU A 24 0.831 -8.037 -5.620 1.00 19.24 H new ATOM 0 HB3 GLU A 24 -0.121 -7.407 -6.950 1.00 19.24 H new ATOM 0 HG2 GLU A 24 1.893 -6.808 -8.184 1.00 27.76 H new ATOM 0 HG3 GLU A 24 2.908 -7.243 -6.823 1.00 27.76 H new ATOM 387 N ASN A 25 -0.787 -4.603 -7.084 1.00 9.43 N ATOM 388 CA ASN A 25 -1.178 -3.422 -7.789 1.00 10.96 C ATOM 389 C ASN A 25 -1.080 -2.119 -7.073 1.00 9.68 C ATOM 390 O ASN A 25 -0.568 -1.147 -7.625 1.00 9.33 O ATOM 391 CB ASN A 25 -2.578 -3.653 -8.383 1.00 16.78 C ATOM 392 CG ASN A 25 -2.919 -2.631 -9.458 1.00 22.31 C ATOM 393 OD1 ASN A 25 -3.779 -1.787 -9.210 1.00 25.66 O ATOM 394 ND2 ASN A 25 -2.365 -2.747 -10.695 1.00 24.70 N ATOM 0 H ASN A 25 -1.518 -5.310 -7.006 1.00 9.43 H new ATOM 0 HA ASN A 25 -0.424 -3.288 -8.565 1.00 10.96 H new ATOM 0 HB2 ASN A 25 -2.631 -4.656 -8.807 1.00 16.78 H new ATOM 0 HB3 ASN A 25 -3.322 -3.604 -7.588 1.00 16.78 H new ATOM 0 HD21 ASN A 25 -2.661 -2.124 -11.447 1.00 24.70 H new ATOM 0 HD22 ASN A 25 -1.654 -3.457 -10.871 1.00 24.70 H new ATOM 401 N VAL A 26 -1.472 -1.992 -5.792 1.00 6.52 N ATOM 402 CA VAL A 26 -1.235 -0.817 -5.012 1.00 5.53 C ATOM 403 C VAL A 26 0.228 -0.536 -4.990 1.00 4.42 C ATOM 404 O VAL A 26 0.680 0.576 -5.258 1.00 3.40 O ATOM 405 CB VAL A 26 -1.770 -0.765 -3.611 1.00 3.86 C ATOM 406 CG1 VAL A 26 -1.597 0.639 -3.008 1.00 7.25 C ATOM 407 CG2 VAL A 26 -3.273 -1.088 -3.550 1.00 8.12 C ATOM 0 H VAL A 26 -1.967 -2.726 -5.285 1.00 6.52 H new ATOM 0 HA VAL A 26 -1.821 -0.055 -5.525 1.00 5.53 H new ATOM 0 HB VAL A 26 -1.204 -1.510 -3.052 1.00 3.86 H new ATOM 0 HG11 VAL A 26 -1.993 0.650 -1.992 1.00 7.25 H new ATOM 0 HG12 VAL A 26 -0.539 0.898 -2.988 1.00 7.25 H new ATOM 0 HG13 VAL A 26 -2.137 1.365 -3.616 1.00 7.25 H new ATOM 0 HG21 VAL A 26 -3.614 -1.038 -2.516 1.00 8.12 H new ATOM 0 HG22 VAL A 26 -3.825 -0.365 -4.150 1.00 8.12 H new ATOM 0 HG23 VAL A 26 -3.446 -2.091 -3.941 1.00 8.12 H new ATOM 417 N LYS A 27 1.112 -1.471 -4.599 1.00 2.64 N ATOM 418 CA LYS A 27 2.521 -1.255 -4.497 1.00 4.14 C ATOM 419 C LYS A 27 3.265 -0.833 -5.718 1.00 5.58 C ATOM 420 O LYS A 27 4.175 -0.011 -5.623 1.00 4.11 O ATOM 421 CB LYS A 27 3.288 -2.476 -3.962 1.00 3.97 C ATOM 422 CG LYS A 27 2.781 -3.000 -2.617 1.00 7.45 C ATOM 423 CD LYS A 27 3.671 -4.095 -2.027 1.00 9.02 C ATOM 424 CE LYS A 27 3.562 -5.401 -2.816 1.00 12.90 C ATOM 425 NZ LYS A 27 4.778 -6.195 -2.531 1.00 15.47 N ATOM 0 H LYS A 27 0.832 -2.418 -4.343 1.00 2.64 H new ATOM 0 HA LYS A 27 2.506 -0.412 -3.806 1.00 4.14 H new ATOM 0 HB2 LYS A 27 3.228 -3.279 -4.697 1.00 3.97 H new ATOM 0 HB3 LYS A 27 4.341 -2.213 -3.862 1.00 3.97 H new ATOM 0 HG2 LYS A 27 2.718 -2.172 -1.911 1.00 7.45 H new ATOM 0 HG3 LYS A 27 1.771 -3.389 -2.743 1.00 7.45 H new ATOM 0 HD2 LYS A 27 4.708 -3.758 -2.023 1.00 9.02 H new ATOM 0 HD3 LYS A 27 3.389 -4.273 -0.989 1.00 9.02 H new ATOM 0 HE2 LYS A 27 2.667 -5.952 -2.525 1.00 12.90 H new ATOM 0 HE3 LYS A 27 3.478 -5.198 -3.884 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 4.562 -7.208 -2.628 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 5.528 -5.935 -3.203 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 5.100 -6.001 -1.561 1.00 15.47 H new ATOM 439 N ALA A 28 2.724 -1.247 -6.878 1.00 6.61 N ATOM 440 CA ALA A 28 3.046 -0.833 -8.208 1.00 7.74 C ATOM 441 C ALA A 28 2.733 0.599 -8.476 1.00 9.17 C ATOM 442 O ALA A 28 3.467 1.310 -9.161 1.00 11.45 O ATOM 443 CB ALA A 28 2.238 -1.690 -9.197 1.00 7.68 C ATOM 0 H ALA A 28 1.982 -1.947 -6.880 1.00 6.61 H new ATOM 0 HA ALA A 28 4.122 -0.961 -8.328 1.00 7.74 H new ATOM 0 HB1 ALA A 28 2.472 -1.386 -10.217 1.00 7.68 H new ATOM 0 HB2 ALA A 28 2.495 -2.741 -9.063 1.00 7.68 H new ATOM 0 HB3 ALA A 28 1.173 -1.551 -9.013 1.00 7.68 H new ATOM 449 N LYS A 29 1.599 1.131 -7.985 1.00 8.96 N ATOM 450 CA LYS A 29 1.185 2.482 -8.202 1.00 7.90 C ATOM 451 C LYS A 29 2.031 3.445 -7.443 1.00 6.92 C ATOM 452 O LYS A 29 2.503 4.451 -7.972 1.00 6.87 O ATOM 453 CB LYS A 29 -0.284 2.661 -7.783 1.00 10.28 C ATOM 454 CG LYS A 29 -1.226 2.078 -8.839 1.00 14.94 C ATOM 455 CD LYS A 29 -2.666 2.069 -8.322 1.00 19.69 C ATOM 456 CE LYS A 29 -3.598 1.242 -9.210 1.00 22.63 C ATOM 457 NZ LYS A 29 -4.273 2.016 -10.275 1.00 24.98 N ATOM 0 H LYS A 29 0.944 0.597 -7.413 1.00 8.96 H new ATOM 0 HA LYS A 29 1.296 2.690 -9.266 1.00 7.90 H new ATOM 0 HB2 LYS A 29 -0.456 2.170 -6.825 1.00 10.28 H new ATOM 0 HB3 LYS A 29 -0.500 3.720 -7.642 1.00 10.28 H new ATOM 0 HG2 LYS A 29 -1.165 2.666 -9.754 1.00 14.94 H new ATOM 0 HG3 LYS A 29 -0.917 1.064 -9.091 1.00 14.94 H new ATOM 0 HD2 LYS A 29 -2.683 1.668 -7.309 1.00 19.69 H new ATOM 0 HD3 LYS A 29 -3.036 3.093 -8.266 1.00 19.69 H new ATOM 0 HE2 LYS A 29 -3.023 0.439 -9.670 1.00 22.63 H new ATOM 0 HE3 LYS A 29 -4.356 0.773 -8.583 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 -4.884 1.383 -10.830 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 -4.851 2.767 -9.846 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 -3.559 2.443 -10.899 1.00 24.98 H new ATOM 471 N ILE A 30 2.401 3.084 -6.202 1.00 4.57 N ATOM 472 CA ILE A 30 3.300 3.756 -5.316 1.00 5.58 C ATOM 473 C ILE A 30 4.643 3.839 -5.955 1.00 7.26 C ATOM 474 O ILE A 30 5.307 4.872 -5.877 1.00 9.46 O ATOM 475 CB ILE A 30 3.371 3.134 -3.953 1.00 5.36 C ATOM 476 CG1 ILE A 30 1.962 2.901 -3.383 1.00 2.94 C ATOM 477 CG2 ILE A 30 4.300 3.990 -3.075 1.00 2.78 C ATOM 478 CD1 ILE A 30 2.012 1.899 -2.231 1.00 2.00 C ATOM 0 H ILE A 30 2.031 2.233 -5.778 1.00 4.57 H new ATOM 0 HA ILE A 30 2.912 4.760 -5.147 1.00 5.58 H new ATOM 0 HB ILE A 30 3.809 2.137 -3.993 1.00 5.36 H new ATOM 0 HG12 ILE A 30 1.543 3.845 -3.034 1.00 2.94 H new ATOM 0 HG13 ILE A 30 1.302 2.530 -4.167 1.00 2.94 H new ATOM 0 HG21 ILE A 30 4.364 3.553 -2.079 1.00 2.78 H new ATOM 0 HG22 ILE A 30 5.294 4.023 -3.521 1.00 2.78 H new ATOM 0 HG23 ILE A 30 3.901 5.002 -3.002 1.00 2.78 H new ATOM 0 HD11 ILE A 30 1.007 1.745 -1.839 1.00 2.00 H new ATOM 0 HD12 ILE A 30 2.410 0.950 -2.591 1.00 2.00 H new ATOM 0 HD13 ILE A 30 2.655 2.286 -1.440 1.00 2.00 H new ATOM 490 N GLN A 31 4.997 2.765 -6.683 1.00 7.06 N ATOM 491 CA GLN A 31 6.206 2.684 -7.443 1.00 8.67 C ATOM 492 C GLN A 31 6.245 3.626 -8.596 1.00 10.90 C ATOM 493 O GLN A 31 7.126 4.473 -8.738 1.00 9.63 O ATOM 494 CB GLN A 31 6.569 1.266 -7.916 1.00 9.12 C ATOM 495 CG GLN A 31 7.959 0.986 -8.491 1.00 10.76 C ATOM 496 CD GLN A 31 8.055 -0.483 -8.879 1.00 13.78 C ATOM 497 OE1 GLN A 31 7.417 -1.381 -8.332 1.00 14.48 O ATOM 498 NE2 GLN A 31 9.081 -0.813 -9.708 1.00 14.76 N ATOM 0 H GLN A 31 4.422 1.924 -6.745 1.00 7.06 H new ATOM 0 HA GLN A 31 6.967 2.988 -6.725 1.00 8.67 H new ATOM 0 HB2 GLN A 31 6.427 0.595 -7.069 1.00 9.12 H new ATOM 0 HB3 GLN A 31 5.840 0.980 -8.675 1.00 9.12 H new ATOM 0 HG2 GLN A 31 8.139 1.617 -9.362 1.00 10.76 H new ATOM 0 HG3 GLN A 31 8.726 1.231 -7.756 1.00 10.76 H new ATOM 0 HE21 GLN A 31 9.620 -0.080 -10.169 1.00 14.76 H new ATOM 0 HE22 GLN A 31 9.312 -1.793 -9.869 1.00 14.76 H new ATOM 507 N ASP A 32 5.219 3.632 -9.466 1.00 10.93 N ATOM 508 CA ASP A 32 5.034 4.613 -10.491 1.00 14.01 C ATOM 509 C ASP A 32 5.110 6.035 -10.052 1.00 14.04 C ATOM 510 O ASP A 32 5.830 6.908 -10.532 1.00 13.39 O ATOM 511 CB ASP A 32 3.694 4.424 -11.221 1.00 18.01 C ATOM 512 CG ASP A 32 3.691 4.960 -12.646 1.00 24.33 C ATOM 513 OD1 ASP A 32 3.515 6.199 -12.792 1.00 25.17 O ATOM 514 OD2 ASP A 32 3.733 4.141 -13.603 1.00 26.29 O ATOM 0 H ASP A 32 4.486 2.922 -9.455 1.00 10.93 H new ATOM 0 HA ASP A 32 5.884 4.434 -11.150 1.00 14.01 H new ATOM 0 HB2 ASP A 32 3.448 3.362 -11.241 1.00 18.01 H new ATOM 0 HB3 ASP A 32 2.908 4.922 -10.653 1.00 18.01 H new ATOM 519 N LYS A 33 4.433 6.329 -8.927 1.00 14.22 N ATOM 520 CA LYS A 33 4.135 7.659 -8.496 1.00 14.00 C ATOM 521 C LYS A 33 5.251 8.376 -7.816 1.00 12.37 C ATOM 522 O LYS A 33 5.523 9.552 -8.055 1.00 12.17 O ATOM 523 CB LYS A 33 2.888 7.563 -7.601 1.00 18.62 C ATOM 524 CG LYS A 33 2.112 8.800 -7.147 1.00 24.00 C ATOM 525 CD LYS A 33 1.342 9.506 -8.265 1.00 27.61 C ATOM 526 CE LYS A 33 0.362 10.628 -7.915 1.00 27.64 C ATOM 527 NZ LYS A 33 1.042 11.735 -7.206 1.00 30.06 N ATOM 0 H LYS A 33 4.080 5.612 -8.293 1.00 14.22 H new ATOM 0 HA LYS A 33 3.960 8.273 -9.379 1.00 14.00 H new ATOM 0 HB2 LYS A 33 2.177 6.921 -8.122 1.00 18.62 H new ATOM 0 HB3 LYS A 33 3.191 7.035 -6.697 1.00 18.62 H new ATOM 0 HG2 LYS A 33 1.409 8.508 -6.367 1.00 24.00 H new ATOM 0 HG3 LYS A 33 2.809 9.508 -6.699 1.00 24.00 H new ATOM 0 HD2 LYS A 33 2.076 9.918 -8.957 1.00 27.61 H new ATOM 0 HD3 LYS A 33 0.784 8.744 -8.809 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -0.101 11.007 -8.826 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -0.440 10.232 -7.291 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 0.352 12.480 -6.982 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 1.462 11.377 -6.325 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 1.791 12.127 -7.812 1.00 30.06 H new ATOM 541 N GLU A 34 5.840 7.722 -6.799 1.00 10.11 N ATOM 542 CA GLU A 34 6.856 8.278 -5.961 1.00 10.07 C ATOM 543 C GLU A 34 8.200 7.770 -6.356 1.00 9.32 C ATOM 544 O GLU A 34 9.179 8.501 -6.214 1.00 11.61 O ATOM 545 CB GLU A 34 6.516 8.031 -4.481 1.00 14.77 C ATOM 546 CG GLU A 34 5.293 8.818 -4.007 1.00 18.75 C ATOM 547 CD GLU A 34 5.514 10.300 -3.743 1.00 22.28 C ATOM 548 OE1 GLU A 34 6.410 10.598 -2.908 1.00 21.95 O ATOM 549 OE2 GLU A 34 4.826 11.183 -4.322 1.00 25.19 O ATOM 0 H GLU A 34 5.597 6.763 -6.550 1.00 10.11 H new ATOM 0 HA GLU A 34 6.892 9.359 -6.095 1.00 10.07 H new ATOM 0 HB2 GLU A 34 6.337 6.967 -4.328 1.00 14.77 H new ATOM 0 HB3 GLU A 34 7.375 8.301 -3.867 1.00 14.77 H new ATOM 0 HG2 GLU A 34 4.508 8.716 -4.756 1.00 18.75 H new ATOM 0 HG3 GLU A 34 4.922 8.358 -3.091 1.00 18.75 H new ATOM 556 N GLY A 35 8.362 6.544 -6.884 1.00 7.22 N ATOM 557 CA GLY A 35 9.501 6.028 -7.576 1.00 6.29 C ATOM 558 C GLY A 35 10.364 5.254 -6.640 1.00 6.93 C ATOM 559 O GLY A 35 11.592 5.316 -6.638 1.00 7.41 O ATOM 0 H GLY A 35 7.620 5.847 -6.818 1.00 7.22 H new ATOM 0 HA2 GLY A 35 9.178 5.388 -8.397 1.00 6.29 H new ATOM 0 HA3 GLY A 35 10.071 6.847 -8.015 1.00 6.29 H new ATOM 563 N ILE A 36 9.709 4.583 -5.675 1.00 5.86 N ATOM 564 CA ILE A 36 10.283 3.850 -4.590 1.00 6.07 C ATOM 565 C ILE A 36 10.430 2.448 -5.073 1.00 6.36 C ATOM 566 O ILE A 36 9.434 1.910 -5.555 1.00 6.18 O ATOM 567 CB ILE A 36 9.478 3.908 -3.326 1.00 7.47 C ATOM 568 CG1 ILE A 36 9.368 5.382 -2.902 1.00 8.52 C ATOM 569 CG2 ILE A 36 10.122 3.107 -2.182 1.00 7.36 C ATOM 570 CD1 ILE A 36 8.144 5.684 -2.038 1.00 9.49 C ATOM 0 H ILE A 36 8.690 4.552 -5.654 1.00 5.86 H new ATOM 0 HA ILE A 36 11.240 4.294 -4.316 1.00 6.07 H new ATOM 0 HB ILE A 36 8.501 3.467 -3.521 1.00 7.47 H new ATOM 0 HG12 ILE A 36 10.267 5.661 -2.352 1.00 8.52 H new ATOM 0 HG13 ILE A 36 9.334 6.006 -3.795 1.00 8.52 H new ATOM 0 HG21 ILE A 36 9.500 3.182 -1.290 1.00 7.36 H new ATOM 0 HG22 ILE A 36 10.211 2.061 -2.476 1.00 7.36 H new ATOM 0 HG23 ILE A 36 11.112 3.510 -1.968 1.00 7.36 H new ATOM 0 HD11 ILE A 36 8.134 6.743 -1.778 1.00 9.49 H new ATOM 0 HD12 ILE A 36 7.238 5.438 -2.592 1.00 9.49 H new ATOM 0 HD13 ILE A 36 8.186 5.087 -1.127 1.00 9.49 H new ATOM 582 N PRO A 37 11.526 1.749 -5.081 1.00 8.65 N ATOM 583 CA PRO A 37 11.603 0.405 -5.576 1.00 9.18 C ATOM 584 C PRO A 37 10.760 -0.592 -4.859 1.00 9.85 C ATOM 585 O PRO A 37 10.229 -0.221 -3.813 1.00 8.51 O ATOM 586 CB PRO A 37 13.066 0.069 -5.298 1.00 11.42 C ATOM 587 CG PRO A 37 13.798 1.378 -5.632 1.00 9.27 C ATOM 588 CD PRO A 37 12.799 2.449 -5.164 1.00 8.33 C ATOM 0 HA PRO A 37 11.256 0.356 -6.608 1.00 9.18 H new ATOM 0 HB2 PRO A 37 13.221 -0.225 -4.260 1.00 11.42 H new ATOM 0 HB3 PRO A 37 13.414 -0.757 -5.919 1.00 11.42 H new ATOM 0 HG2 PRO A 37 14.750 1.455 -5.108 1.00 9.27 H new ATOM 0 HG3 PRO A 37 14.013 1.462 -6.697 1.00 9.27 H new ATOM 0 HD2 PRO A 37 13.087 2.865 -4.199 1.00 8.33 H new ATOM 0 HD3 PRO A 37 12.750 3.280 -5.867 1.00 8.33 H new ATOM 596 N PRO A 38 10.624 -1.801 -5.318 1.00 8.71 N ATOM 597 CA PRO A 38 9.733 -2.778 -4.764 1.00 9.08 C ATOM 598 C PRO A 38 10.220 -3.396 -3.499 1.00 9.28 C ATOM 599 O PRO A 38 9.497 -3.925 -2.657 1.00 6.50 O ATOM 600 CB PRO A 38 9.581 -3.867 -5.824 1.00 10.31 C ATOM 601 CG PRO A 38 10.839 -3.753 -6.700 1.00 10.81 C ATOM 602 CD PRO A 38 11.055 -2.232 -6.639 1.00 12.00 C ATOM 0 HA PRO A 38 8.795 -2.285 -4.508 1.00 9.08 H new ATOM 0 HB2 PRO A 38 9.507 -4.854 -5.367 1.00 10.31 H new ATOM 0 HB3 PRO A 38 8.676 -3.720 -6.413 1.00 10.31 H new ATOM 0 HG2 PRO A 38 11.683 -4.312 -6.296 1.00 10.81 H new ATOM 0 HG3 PRO A 38 10.676 -4.112 -7.716 1.00 10.81 H new ATOM 0 HD2 PRO A 38 12.103 -1.983 -6.804 1.00 12.00 H new ATOM 0 HD3 PRO A 38 10.481 -1.728 -7.417 1.00 12.00 H new ATOM 610 N ASP A 39 11.547 -3.457 -3.288 1.00 11.20 N ATOM 611 CA ASP A 39 12.172 -4.133 -2.194 1.00 14.96 C ATOM 612 C ASP A 39 12.201 -3.359 -0.921 1.00 13.99 C ATOM 613 O ASP A 39 12.298 -3.845 0.205 1.00 13.75 O ATOM 614 CB ASP A 39 13.592 -4.637 -2.500 1.00 24.16 C ATOM 615 CG ASP A 39 14.523 -3.486 -2.854 1.00 31.06 C ATOM 616 OD1 ASP A 39 14.365 -2.841 -3.925 1.00 34.22 O ATOM 617 OD2 ASP A 39 15.367 -3.193 -1.966 1.00 35.55 O ATOM 0 H ASP A 39 12.218 -3.011 -3.913 1.00 11.20 H new ATOM 0 HA ASP A 39 11.517 -4.993 -2.052 1.00 14.96 H new ATOM 0 HB2 ASP A 39 13.984 -5.172 -1.635 1.00 24.16 H new ATOM 0 HB3 ASP A 39 13.558 -5.347 -3.326 1.00 24.16 H new ATOM 622 N GLN A 40 12.045 -2.032 -1.071 1.00 11.60 N ATOM 623 CA GLN A 40 12.030 -1.054 -0.028 1.00 10.76 C ATOM 624 C GLN A 40 10.660 -0.914 0.540 1.00 8.01 C ATOM 625 O GLN A 40 10.577 -0.944 1.767 1.00 8.96 O ATOM 626 CB GLN A 40 12.494 0.288 -0.620 1.00 11.14 C ATOM 627 CG GLN A 40 14.005 0.472 -0.774 1.00 14.85 C ATOM 628 CD GLN A 40 14.287 1.773 -1.513 1.00 16.11 C ATOM 629 OE1 GLN A 40 13.375 2.594 -1.602 1.00 20.52 O ATOM 630 NE2 GLN A 40 15.453 2.015 -2.170 1.00 18.16 N ATOM 0 H GLN A 40 11.920 -1.612 -1.992 1.00 11.60 H new ATOM 0 HA GLN A 40 12.697 -1.364 0.777 1.00 10.76 H new ATOM 0 HB2 GLN A 40 12.033 0.408 -1.600 1.00 11.14 H new ATOM 0 HB3 GLN A 40 12.114 1.091 0.012 1.00 11.14 H new ATOM 0 HG2 GLN A 40 14.482 0.488 0.206 1.00 14.85 H new ATOM 0 HG3 GLN A 40 14.430 -0.369 -1.322 1.00 14.85 H new ATOM 0 HE21 GLN A 40 16.221 1.347 -2.109 1.00 18.16 H new ATOM 0 HE22 GLN A 40 15.559 2.865 -2.724 1.00 18.16 H new ATOM 639 N GLN A 41 9.599 -0.818 -0.280 1.00 6.52 N ATOM 640 CA GLN A 41 8.260 -1.034 0.173 1.00 3.87 C ATOM 641 C GLN A 41 7.831 -2.238 0.938 1.00 4.79 C ATOM 642 O GLN A 41 7.682 -3.369 0.478 1.00 6.34 O ATOM 643 CB GLN A 41 7.356 -0.956 -1.069 1.00 4.20 C ATOM 644 CG GLN A 41 7.555 0.322 -1.886 1.00 3.20 C ATOM 645 CD GLN A 41 6.500 0.350 -2.982 1.00 4.89 C ATOM 646 OE1 GLN A 41 5.405 -0.151 -2.731 1.00 5.21 O ATOM 647 NE2 GLN A 41 6.759 0.989 -4.154 1.00 7.13 N ATOM 0 H GLN A 41 9.671 -0.587 -1.271 1.00 6.52 H new ATOM 0 HA GLN A 41 8.183 -0.268 0.944 1.00 3.87 H new ATOM 0 HB2 GLN A 41 7.550 -1.819 -1.705 1.00 4.20 H new ATOM 0 HB3 GLN A 41 6.314 -1.019 -0.755 1.00 4.20 H new ATOM 0 HG2 GLN A 41 7.464 1.200 -1.247 1.00 3.20 H new ATOM 0 HG3 GLN A 41 8.555 0.345 -2.319 1.00 3.20 H new ATOM 0 HE21 GLN A 41 7.681 1.391 -4.323 1.00 7.13 H new ATOM 0 HE22 GLN A 41 6.031 1.066 -4.864 1.00 7.13 H new ATOM 656 N ARG A 42 7.456 -2.006 2.209 1.00 5.73 N ATOM 657 CA ARG A 42 6.599 -2.886 2.942 1.00 6.97 C ATOM 658 C ARG A 42 5.341 -2.168 3.289 1.00 7.15 C ATOM 659 O ARG A 42 5.323 -1.063 3.830 1.00 7.33 O ATOM 660 CB ARG A 42 7.292 -3.345 4.236 1.00 13.23 C ATOM 661 CG ARG A 42 6.366 -4.114 5.181 1.00 21.27 C ATOM 662 CD ARG A 42 6.924 -4.442 6.568 1.00 26.14 C ATOM 663 NE ARG A 42 6.521 -5.833 6.918 1.00 32.26 N ATOM 664 CZ ARG A 42 6.284 -6.313 8.174 1.00 34.32 C ATOM 665 NH1 ARG A 42 6.456 -5.554 9.295 1.00 35.30 N ATOM 666 NH2 ARG A 42 5.946 -7.624 8.349 1.00 36.39 N ATOM 0 H ARG A 42 7.755 -1.188 2.740 1.00 5.73 H new ATOM 0 HA ARG A 42 6.375 -3.758 2.328 1.00 6.97 H new ATOM 0 HB2 ARG A 42 8.143 -3.976 3.980 1.00 13.23 H new ATOM 0 HB3 ARG A 42 7.688 -2.473 4.757 1.00 13.23 H new ATOM 0 HG2 ARG A 42 5.452 -3.534 5.310 1.00 21.27 H new ATOM 0 HG3 ARG A 42 6.085 -5.049 4.697 1.00 21.27 H new ATOM 0 HD2 ARG A 42 8.010 -4.349 6.572 1.00 26.14 H new ATOM 0 HD3 ARG A 42 6.541 -3.738 7.307 1.00 26.14 H new ATOM 0 HE ARG A 42 6.412 -6.490 6.145 1.00 32.26 H new ATOM 0 HH11 ARG A 42 6.773 -4.588 9.213 1.00 35.30 H new ATOM 0 HH12 ARG A 42 6.267 -5.953 10.215 1.00 35.30 H new ATOM 0 HH21 ARG A 42 5.871 -8.243 7.542 1.00 36.39 H new ATOM 0 HH22 ARG A 42 5.769 -7.984 9.287 1.00 36.39 H new ATOM 680 N LEU A 43 4.255 -2.763 2.764 1.00 4.65 N ATOM 681 CA LEU A 43 2.994 -2.127 2.986 1.00 3.51 C ATOM 682 C LEU A 43 2.351 -2.704 4.200 1.00 5.56 C ATOM 683 O LEU A 43 2.245 -3.921 4.344 1.00 4.19 O ATOM 684 CB LEU A 43 2.143 -2.085 1.705 1.00 3.74 C ATOM 685 CG LEU A 43 0.969 -1.091 1.725 1.00 6.32 C ATOM 686 CD1 LEU A 43 1.508 0.342 1.579 1.00 6.41 C ATOM 687 CD2 LEU A 43 -0.061 -1.541 0.676 1.00 9.55 C ATOM 0 H LEU A 43 4.242 -3.626 2.221 1.00 4.65 H new ATOM 0 HA LEU A 43 3.129 -1.070 3.214 1.00 3.51 H new ATOM 0 HB2 LEU A 43 2.793 -1.837 0.866 1.00 3.74 H new ATOM 0 HB3 LEU A 43 1.748 -3.084 1.518 1.00 3.74 H new ATOM 0 HG LEU A 43 0.435 -1.083 2.675 1.00 6.32 H new ATOM 0 HD11 LEU A 43 0.677 1.047 1.593 1.00 6.41 H new ATOM 0 HD12 LEU A 43 2.184 0.562 2.405 1.00 6.41 H new ATOM 0 HD13 LEU A 43 2.046 0.434 0.635 1.00 6.41 H new ATOM 0 HD21 LEU A 43 -0.903 -0.849 0.673 1.00 9.55 H new ATOM 0 HD22 LEU A 43 0.404 -1.551 -0.310 1.00 9.55 H new ATOM 0 HD23 LEU A 43 -0.415 -2.543 0.920 1.00 9.55 H new ATOM 699 N ILE A 44 1.904 -1.894 5.177 1.00 4.58 N ATOM 700 CA ILE A 44 1.305 -2.241 6.429 1.00 5.55 C ATOM 701 C ILE A 44 -0.063 -1.651 6.397 1.00 5.46 C ATOM 702 O ILE A 44 -0.206 -0.553 5.862 1.00 6.04 O ATOM 703 CB ILE A 44 2.010 -1.469 7.505 1.00 6.80 C ATOM 704 CG1 ILE A 44 3.436 -2.037 7.605 1.00 10.31 C ATOM 705 CG2 ILE A 44 1.375 -1.544 8.904 1.00 7.39 C ATOM 706 CD1 ILE A 44 3.486 -3.544 7.850 1.00 13.90 C ATOM 0 H ILE A 44 1.972 -0.881 5.074 1.00 4.58 H new ATOM 0 HA ILE A 44 1.332 -3.318 6.597 1.00 5.55 H new ATOM 0 HB ILE A 44 1.960 -0.419 7.215 1.00 6.80 H new ATOM 0 HG12 ILE A 44 3.972 -1.811 6.683 1.00 10.31 H new ATOM 0 HG13 ILE A 44 3.963 -1.530 8.413 1.00 10.31 H new ATOM 0 HG21 ILE A 44 1.964 -0.951 9.603 1.00 7.39 H new ATOM 0 HG22 ILE A 44 0.358 -1.153 8.864 1.00 7.39 H new ATOM 0 HG23 ILE A 44 1.352 -2.581 9.238 1.00 7.39 H new ATOM 0 HD11 ILE A 44 4.525 -3.869 7.908 1.00 13.90 H new ATOM 0 HD12 ILE A 44 2.980 -3.777 8.787 1.00 13.90 H new ATOM 0 HD13 ILE A 44 2.989 -4.063 7.030 1.00 13.90 H new ATOM 718 N PHE A 45 -1.057 -2.268 7.060 1.00 6.75 N ATOM 719 CA PHE A 45 -2.364 -1.689 7.092 1.00 4.70 C ATOM 720 C PHE A 45 -2.514 -0.682 8.180 1.00 6.34 C ATOM 721 O PHE A 45 -2.209 0.489 7.960 1.00 5.45 O ATOM 722 CB PHE A 45 -3.399 -2.816 7.245 1.00 5.51 C ATOM 723 CG PHE A 45 -4.827 -2.517 6.941 1.00 5.98 C ATOM 724 CD1 PHE A 45 -5.351 -1.286 6.623 1.00 6.86 C ATOM 725 CD2 PHE A 45 -5.678 -3.593 7.035 1.00 5.87 C ATOM 726 CE1 PHE A 45 -6.688 -1.121 6.351 1.00 6.68 C ATOM 727 CE2 PHE A 45 -7.035 -3.377 7.000 1.00 6.64 C ATOM 728 CZ PHE A 45 -7.541 -2.183 6.543 1.00 6.84 C ATOM 0 H PHE A 45 -0.961 -3.149 7.564 1.00 6.75 H new ATOM 0 HA PHE A 45 -2.527 -1.154 6.157 1.00 4.70 H new ATOM 0 HB2 PHE A 45 -3.089 -3.640 6.602 1.00 5.51 H new ATOM 0 HB3 PHE A 45 -3.347 -3.176 8.272 1.00 5.51 H new ATOM 0 HD1 PHE A 45 -4.696 -0.428 6.586 1.00 6.86 H new ATOM 0 HD2 PHE A 45 -5.286 -4.594 7.135 1.00 5.87 H new ATOM 0 HE1 PHE A 45 -7.063 -0.174 5.993 1.00 6.68 H new ATOM 0 HE2 PHE A 45 -7.709 -4.152 7.334 1.00 6.64 H new ATOM 0 HZ PHE A 45 -8.596 -2.080 6.337 1.00 6.84 H new ATOM 738 N ALA A 46 -2.810 -1.173 9.397 1.00 6.53 N ATOM 739 CA ALA A 46 -2.725 -0.415 10.606 1.00 7.15 C ATOM 740 C ALA A 46 -1.427 -0.773 11.244 1.00 9.00 C ATOM 741 O ALA A 46 -0.502 0.038 11.236 1.00 11.15 O ATOM 742 CB ALA A 46 -3.899 -0.650 11.571 1.00 8.99 C ATOM 0 H ALA A 46 -3.120 -2.134 9.544 1.00 6.53 H new ATOM 0 HA ALA A 46 -2.780 0.646 10.365 1.00 7.15 H new ATOM 0 HB1 ALA A 46 -3.763 -0.041 12.464 1.00 8.99 H new ATOM 0 HB2 ALA A 46 -4.833 -0.374 11.082 1.00 8.99 H new ATOM 0 HB3 ALA A 46 -3.934 -1.703 11.852 1.00 8.99 H new ATOM 748 N GLY A 47 -1.347 -2.007 11.771 1.00 9.35 N ATOM 749 CA GLY A 47 -0.135 -2.567 12.283 1.00 11.68 C ATOM 750 C GLY A 47 0.320 -3.908 11.819 1.00 11.14 C ATOM 751 O GLY A 47 1.353 -4.450 12.211 1.00 13.93 O ATOM 0 H GLY A 47 -2.148 -2.634 11.843 1.00 9.35 H new ATOM 0 HA2 GLY A 47 0.666 -1.860 12.066 1.00 11.68 H new ATOM 0 HA3 GLY A 47 -0.233 -2.615 13.368 1.00 11.68 H new ATOM 755 N LYS A 48 -0.567 -4.496 10.997 1.00 10.47 N ATOM 756 CA LYS A 48 -0.347 -5.704 10.263 1.00 8.82 C ATOM 757 C LYS A 48 -0.027 -5.526 8.819 1.00 7.68 C ATOM 758 O LYS A 48 -0.166 -4.466 8.210 1.00 6.47 O ATOM 759 CB LYS A 48 -1.584 -6.591 10.481 1.00 9.74 C ATOM 760 CG LYS A 48 -1.909 -6.940 11.935 1.00 14.14 C ATOM 761 CD LYS A 48 -3.129 -7.853 12.075 1.00 16.32 C ATOM 762 CE LYS A 48 -4.503 -7.216 11.859 1.00 20.04 C ATOM 763 NZ LYS A 48 -5.548 -8.191 12.241 1.00 23.92 N ATOM 0 H LYS A 48 -1.495 -4.104 10.835 1.00 10.47 H new ATOM 0 HA LYS A 48 0.558 -6.175 10.646 1.00 8.82 H new ATOM 0 HB2 LYS A 48 -2.448 -6.089 10.046 1.00 9.74 H new ATOM 0 HB3 LYS A 48 -1.443 -7.519 9.928 1.00 9.74 H new ATOM 0 HG2 LYS A 48 -1.045 -7.426 12.387 1.00 14.14 H new ATOM 0 HG3 LYS A 48 -2.085 -6.020 12.493 1.00 14.14 H new ATOM 0 HD2 LYS A 48 -3.021 -8.673 11.366 1.00 16.32 H new ATOM 0 HD3 LYS A 48 -3.112 -8.290 13.073 1.00 16.32 H new ATOM 0 HE2 LYS A 48 -4.596 -6.309 12.457 1.00 20.04 H new ATOM 0 HE3 LYS A 48 -4.623 -6.924 10.816 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 -6.487 -7.767 12.098 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 -5.459 -9.044 11.652 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 -5.433 -8.448 13.242 1.00 23.92 H new ATOM 777 N GLN A 49 0.577 -6.556 8.199 1.00 8.89 N ATOM 778 CA GLN A 49 1.098 -6.442 6.872 1.00 7.18 C ATOM 779 C GLN A 49 0.141 -6.730 5.768 1.00 8.23 C ATOM 780 O GLN A 49 -0.934 -7.232 6.092 1.00 9.70 O ATOM 781 CB GLN A 49 2.351 -7.322 6.732 1.00 11.67 C ATOM 782 CG GLN A 49 2.125 -8.818 6.507 1.00 15.82 C ATOM 783 CD GLN A 49 3.330 -9.502 5.876 1.00 20.21 C ATOM 784 OE1 GLN A 49 3.998 -9.098 4.925 1.00 23.23 O ATOM 785 NE2 GLN A 49 3.577 -10.672 6.523 1.00 20.67 N ATOM 0 H GLN A 49 0.705 -7.476 8.621 1.00 8.89 H new ATOM 0 HA GLN A 49 1.338 -5.385 6.753 1.00 7.18 H new ATOM 0 HB2 GLN A 49 2.943 -6.940 5.900 1.00 11.67 H new ATOM 0 HB3 GLN A 49 2.952 -7.202 7.633 1.00 11.67 H new ATOM 0 HG2 GLN A 49 1.899 -9.295 7.460 1.00 15.82 H new ATOM 0 HG3 GLN A 49 1.255 -8.958 5.866 1.00 15.82 H new ATOM 0 HE21 GLN A 49 2.988 -10.956 7.306 1.00 20.67 H new ATOM 0 HE22 GLN A 49 4.351 -11.266 6.225 1.00 20.67 H new ATOM 794 N LEU A 50 0.503 -6.463 4.500 1.00 6.51 N ATOM 795 CA LEU A 50 -0.296 -6.770 3.354 1.00 7.41 C ATOM 796 C LEU A 50 0.557 -7.466 2.350 1.00 8.27 C ATOM 797 O LEU A 50 1.467 -6.906 1.741 1.00 8.34 O ATOM 798 CB LEU A 50 -0.866 -5.445 2.819 1.00 7.13 C ATOM 799 CG LEU A 50 -1.772 -4.650 3.775 1.00 7.53 C ATOM 800 CD1 LEU A 50 -1.976 -3.203 3.296 1.00 9.11 C ATOM 801 CD2 LEU A 50 -3.072 -5.453 3.945 1.00 8.14 C ATOM 0 H LEU A 50 1.388 -6.015 4.264 1.00 6.51 H new ATOM 0 HA LEU A 50 -1.126 -7.434 3.595 1.00 7.41 H new ATOM 0 HB2 LEU A 50 -0.031 -4.806 2.531 1.00 7.13 H new ATOM 0 HB3 LEU A 50 -1.432 -5.659 1.912 1.00 7.13 H new ATOM 0 HG LEU A 50 -1.308 -4.533 4.754 1.00 7.53 H new ATOM 0 HD11 LEU A 50 -2.621 -2.675 3.998 1.00 9.11 H new ATOM 0 HD12 LEU A 50 -1.011 -2.699 3.240 1.00 9.11 H new ATOM 0 HD13 LEU A 50 -2.440 -3.208 2.310 1.00 9.11 H new ATOM 0 HD21 LEU A 50 -3.743 -4.920 4.619 1.00 8.14 H new ATOM 0 HD22 LEU A 50 -3.553 -5.576 2.975 1.00 8.14 H new ATOM 0 HD23 LEU A 50 -2.842 -6.433 4.362 1.00 8.14 H new ATOM 813 N GLU A 51 0.313 -8.785 2.262 1.00 9.43 N ATOM 814 CA GLU A 51 0.807 -9.570 1.173 1.00 11.90 C ATOM 815 C GLU A 51 0.226 -9.465 -0.195 1.00 11.49 C ATOM 816 O GLU A 51 -0.963 -9.253 -0.427 1.00 9.88 O ATOM 817 CB GLU A 51 0.836 -11.062 1.548 1.00 16.56 C ATOM 818 CG GLU A 51 1.456 -11.346 2.918 1.00 26.06 C ATOM 819 CD GLU A 51 1.447 -12.822 3.288 1.00 29.86 C ATOM 820 OE1 GLU A 51 0.414 -13.287 3.840 1.00 33.44 O ATOM 821 OE2 GLU A 51 2.478 -13.527 3.118 1.00 32.13 O ATOM 0 H GLU A 51 -0.229 -9.311 2.948 1.00 9.43 H new ATOM 0 HA GLU A 51 1.780 -9.094 1.055 1.00 11.90 H new ATOM 0 HB2 GLU A 51 -0.183 -11.450 1.534 1.00 16.56 H new ATOM 0 HB3 GLU A 51 1.395 -11.607 0.787 1.00 16.56 H new ATOM 0 HG2 GLU A 51 2.484 -10.983 2.926 1.00 26.06 H new ATOM 0 HG3 GLU A 51 0.913 -10.785 3.678 1.00 26.06 H new ATOM 828 N ASP A 52 1.063 -9.506 -1.247 1.00 12.71 N ATOM 829 CA ASP A 52 0.938 -9.275 -2.653 1.00 16.56 C ATOM 830 C ASP A 52 -0.301 -9.691 -3.368 1.00 15.83 C ATOM 831 O ASP A 52 -1.100 -8.861 -3.799 1.00 17.21 O ATOM 832 CB ASP A 52 2.171 -9.928 -3.301 1.00 21.05 C ATOM 833 CG ASP A 52 3.482 -9.441 -2.701 1.00 25.12 C ATOM 834 OD1 ASP A 52 3.858 -9.907 -1.593 1.00 25.82 O ATOM 835 OD2 ASP A 52 4.134 -8.649 -3.432 1.00 28.37 O ATOM 0 H ASP A 52 2.033 -9.756 -1.055 1.00 12.71 H new ATOM 0 HA ASP A 52 0.866 -8.192 -2.755 1.00 16.56 H new ATOM 0 HB2 ASP A 52 2.105 -11.010 -3.187 1.00 21.05 H new ATOM 0 HB3 ASP A 52 2.167 -9.719 -4.371 1.00 21.05 H new ATOM 840 N GLY A 53 -0.554 -11.009 -3.454 1.00 15.00 N ATOM 841 CA GLY A 53 -1.478 -11.712 -4.289 1.00 11.77 C ATOM 842 C GLY A 53 -2.914 -11.666 -3.892 1.00 11.10 C ATOM 843 O GLY A 53 -3.725 -12.456 -4.373 1.00 11.25 O ATOM 0 H GLY A 53 -0.042 -11.661 -2.860 1.00 15.00 H new ATOM 0 HA2 GLY A 53 -1.392 -11.314 -5.300 1.00 11.77 H new ATOM 0 HA3 GLY A 53 -1.171 -12.757 -4.331 1.00 11.77 H new ATOM 847 N ARG A 54 -3.203 -10.742 -2.958 1.00 8.53 N ATOM 848 CA ARG A 54 -4.434 -10.653 -2.236 1.00 9.05 C ATOM 849 C ARG A 54 -5.148 -9.373 -2.506 1.00 8.96 C ATOM 850 O ARG A 54 -4.510 -8.324 -2.580 1.00 11.60 O ATOM 851 CB ARG A 54 -4.240 -10.664 -0.711 1.00 7.97 C ATOM 852 CG ARG A 54 -3.657 -11.907 -0.035 1.00 9.62 C ATOM 853 CD ARG A 54 -4.550 -13.150 -0.004 1.00 12.20 C ATOM 854 NE ARG A 54 -4.609 -13.779 -1.353 1.00 18.23 N ATOM 855 CZ ARG A 54 -5.764 -14.045 -2.029 1.00 22.08 C ATOM 856 NH1 ARG A 54 -6.982 -13.705 -1.514 1.00 23.38 N ATOM 857 NH2 ARG A 54 -5.670 -14.622 -3.262 1.00 25.50 N ATOM 0 H ARG A 54 -2.538 -10.015 -2.692 1.00 8.53 H new ATOM 0 HA ARG A 54 -4.995 -11.525 -2.574 1.00 9.05 H new ATOM 0 HB2 ARG A 54 -3.596 -9.822 -0.457 1.00 7.97 H new ATOM 0 HB3 ARG A 54 -5.212 -10.470 -0.257 1.00 7.97 H new ATOM 0 HG2 ARG A 54 -2.728 -12.167 -0.542 1.00 9.62 H new ATOM 0 HG3 ARG A 54 -3.398 -11.647 0.991 1.00 9.62 H new ATOM 0 HD2 ARG A 54 -4.163 -13.866 0.722 1.00 12.20 H new ATOM 0 HD3 ARG A 54 -5.554 -12.877 0.321 1.00 12.20 H new ATOM 0 HE ARG A 54 -3.727 -14.027 -1.801 1.00 18.23 H new ATOM 0 HH11 ARG A 54 -7.041 -13.243 -0.607 1.00 23.38 H new ATOM 0 HH12 ARG A 54 -7.833 -13.913 -2.037 1.00 23.38 H new ATOM 0 HH21 ARG A 54 -4.754 -14.842 -3.654 1.00 25.50 H new ATOM 0 HH22 ARG A 54 -6.515 -14.833 -3.792 1.00 25.50 H new ATOM 871 N THR A 55 -6.489 -9.364 -2.610 1.00 9.05 N ATOM 872 CA THR A 55 -7.193 -8.147 -2.870 1.00 9.03 C ATOM 873 C THR A 55 -7.502 -7.427 -1.603 1.00 8.15 C ATOM 874 O THR A 55 -7.374 -7.885 -0.469 1.00 5.91 O ATOM 875 CB THR A 55 -8.416 -8.342 -3.717 1.00 11.15 C ATOM 876 OG1 THR A 55 -9.288 -9.299 -3.134 1.00 11.95 O ATOM 877 CG2 THR A 55 -8.131 -8.927 -5.110 1.00 11.71 C ATOM 0 H THR A 55 -7.080 -10.190 -2.515 1.00 9.05 H new ATOM 0 HA THR A 55 -6.525 -7.520 -3.460 1.00 9.03 H new ATOM 0 HB THR A 55 -8.835 -7.339 -3.792 1.00 11.15 H new ATOM 0 HG1 THR A 55 -10.079 -9.409 -3.702 1.00 11.95 H new ATOM 0 HG21 THR A 55 -9.067 -9.036 -5.657 1.00 11.71 H new ATOM 0 HG22 THR A 55 -7.467 -8.258 -5.657 1.00 11.71 H new ATOM 0 HG23 THR A 55 -7.656 -9.903 -5.005 1.00 11.71 H new ATOM 885 N LEU A 56 -7.801 -6.124 -1.751 1.00 6.91 N ATOM 886 CA LEU A 56 -8.214 -5.161 -0.778 1.00 8.29 C ATOM 887 C LEU A 56 -9.330 -5.632 0.090 1.00 8.05 C ATOM 888 O LEU A 56 -9.168 -5.520 1.304 1.00 10.17 O ATOM 889 CB LEU A 56 -8.599 -3.783 -1.342 1.00 6.60 C ATOM 890 CG LEU A 56 -7.408 -3.143 -2.076 1.00 7.73 C ATOM 891 CD1 LEU A 56 -7.848 -2.803 -3.510 1.00 8.64 C ATOM 892 CD2 LEU A 56 -6.870 -1.920 -1.315 1.00 9.85 C ATOM 0 H LEU A 56 -7.744 -5.695 -2.675 1.00 6.91 H new ATOM 0 HA LEU A 56 -7.307 -5.042 -0.185 1.00 8.29 H new ATOM 0 HB2 LEU A 56 -9.441 -3.887 -2.026 1.00 6.60 H new ATOM 0 HB3 LEU A 56 -8.926 -3.131 -0.532 1.00 6.60 H new ATOM 0 HG LEU A 56 -6.576 -3.846 -2.122 1.00 7.73 H new ATOM 0 HD11 LEU A 56 -7.016 -2.348 -4.047 1.00 8.64 H new ATOM 0 HD12 LEU A 56 -8.155 -3.715 -4.022 1.00 8.64 H new ATOM 0 HD13 LEU A 56 -8.685 -2.105 -3.478 1.00 8.64 H new ATOM 0 HD21 LEU A 56 -6.029 -1.492 -1.861 1.00 9.85 H new ATOM 0 HD22 LEU A 56 -7.659 -1.174 -1.221 1.00 9.85 H new ATOM 0 HD23 LEU A 56 -6.540 -2.226 -0.322 1.00 9.85 H new ATOM 904 N SER A 57 -10.376 -6.133 -0.592 1.00 8.92 N ATOM 905 CA SER A 57 -11.523 -6.796 -0.056 1.00 9.00 C ATOM 906 C SER A 57 -11.238 -7.909 0.893 1.00 9.44 C ATOM 907 O SER A 57 -11.804 -7.992 1.982 1.00 10.91 O ATOM 908 CB SER A 57 -12.470 -7.390 -1.113 1.00 10.32 C ATOM 909 OG SER A 57 -13.760 -7.662 -0.588 1.00 13.59 O ATOM 0 H SER A 57 -10.420 -6.067 -1.609 1.00 8.92 H new ATOM 0 HA SER A 57 -11.992 -5.966 0.472 1.00 9.00 H new ATOM 0 HB2 SER A 57 -12.559 -6.696 -1.949 1.00 10.32 H new ATOM 0 HB3 SER A 57 -12.039 -8.310 -1.507 1.00 10.32 H new ATOM 0 HG SER A 57 -14.328 -8.036 -1.293 1.00 13.59 H new ATOM 915 N ASP A 58 -10.323 -8.795 0.459 1.00 9.11 N ATOM 916 CA ASP A 58 -9.821 -9.922 1.181 1.00 7.91 C ATOM 917 C ASP A 58 -9.133 -9.523 2.441 1.00 9.12 C ATOM 918 O ASP A 58 -9.399 -10.139 3.473 1.00 8.61 O ATOM 919 CB ASP A 58 -8.839 -10.608 0.215 1.00 8.41 C ATOM 920 CG ASP A 58 -8.785 -12.070 0.635 1.00 11.50 C ATOM 921 OD1 ASP A 58 -9.769 -12.827 0.419 1.00 10.05 O ATOM 922 OD2 ASP A 58 -7.685 -12.519 1.054 1.00 11.70 O ATOM 0 H ASP A 58 -9.904 -8.716 -0.467 1.00 9.11 H new ATOM 0 HA ASP A 58 -10.631 -10.582 1.492 1.00 7.91 H new ATOM 0 HB2 ASP A 58 -9.176 -10.511 -0.817 1.00 8.41 H new ATOM 0 HB3 ASP A 58 -7.852 -10.149 0.272 1.00 8.41 H new ATOM 927 N TYR A 59 -8.371 -8.415 2.451 1.00 7.97 N ATOM 928 CA TYR A 59 -7.820 -7.860 3.648 1.00 8.45 C ATOM 929 C TYR A 59 -8.667 -6.922 4.436 1.00 10.98 C ATOM 930 O TYR A 59 -8.168 -6.432 5.448 1.00 12.95 O ATOM 931 CB TYR A 59 -6.522 -7.123 3.274 1.00 7.94 C ATOM 932 CG TYR A 59 -5.324 -7.979 3.498 1.00 6.91 C ATOM 933 CD1 TYR A 59 -4.962 -8.432 4.745 1.00 6.98 C ATOM 934 CD2 TYR A 59 -4.603 -8.415 2.411 1.00 4.59 C ATOM 935 CE1 TYR A 59 -3.876 -9.258 4.916 1.00 6.52 C ATOM 936 CE2 TYR A 59 -3.442 -9.127 2.599 1.00 5.39 C ATOM 937 CZ TYR A 59 -3.049 -9.532 3.853 1.00 6.76 C ATOM 938 OH TYR A 59 -1.859 -10.279 3.985 1.00 7.63 O ATOM 0 H TYR A 59 -8.132 -7.893 1.608 1.00 7.97 H new ATOM 0 HA TYR A 59 -7.688 -8.719 4.305 1.00 8.45 H new ATOM 0 HB2 TYR A 59 -6.563 -6.820 2.228 1.00 7.94 H new ATOM 0 HB3 TYR A 59 -6.436 -6.212 3.867 1.00 7.94 H new ATOM 0 HD1 TYR A 59 -5.541 -8.133 5.606 1.00 6.98 H new ATOM 0 HD2 TYR A 59 -4.948 -8.198 1.411 1.00 4.59 H new ATOM 0 HE1 TYR A 59 -3.673 -9.691 5.884 1.00 6.52 H new ATOM 0 HE2 TYR A 59 -2.827 -9.373 1.746 1.00 5.39 H new ATOM 0 HH TYR A 59 -1.680 -10.759 3.150 1.00 7.63 H new ATOM 948 N ASN A 60 -9.875 -6.652 3.911 1.00 12.38 N ATOM 949 CA ASN A 60 -10.900 -5.848 4.501 1.00 13.94 C ATOM 950 C ASN A 60 -10.518 -4.414 4.624 1.00 14.16 C ATOM 951 O ASN A 60 -10.704 -3.748 5.642 1.00 14.26 O ATOM 952 CB ASN A 60 -11.447 -6.374 5.839 1.00 19.23 C ATOM 953 CG ASN A 60 -12.077 -7.753 5.699 1.00 22.65 C ATOM 954 OD1 ASN A 60 -11.655 -8.727 6.320 1.00 25.45 O ATOM 955 ND2 ASN A 60 -13.179 -7.722 4.902 1.00 24.09 N ATOM 0 H ASN A 60 -10.156 -7.025 3.004 1.00 12.38 H new ATOM 0 HA ASN A 60 -11.719 -5.926 3.786 1.00 13.94 H new ATOM 0 HB2 ASN A 60 -10.638 -6.418 6.568 1.00 19.23 H new ATOM 0 HB3 ASN A 60 -12.188 -5.675 6.227 1.00 19.23 H new ATOM 0 HD21 ASN A 60 -13.742 -8.564 4.777 1.00 24.09 H new ATOM 0 HD22 ASN A 60 -13.443 -6.857 4.430 1.00 24.09 H new ATOM 962 N ILE A 61 -9.994 -3.788 3.555 1.00 11.08 N ATOM 963 CA ILE A 61 -9.601 -2.423 3.392 1.00 11.78 C ATOM 964 C ILE A 61 -10.802 -1.784 2.784 1.00 13.74 C ATOM 965 O ILE A 61 -11.124 -2.130 1.649 1.00 14.60 O ATOM 966 CB ILE A 61 -8.394 -2.386 2.502 1.00 11.80 C ATOM 967 CG1 ILE A 61 -7.136 -3.140 2.965 1.00 11.56 C ATOM 968 CG2 ILE A 61 -7.981 -0.924 2.262 1.00 13.29 C ATOM 969 CD1 ILE A 61 -6.081 -3.263 1.866 1.00 11.42 C ATOM 0 H ILE A 61 -9.826 -4.312 2.696 1.00 11.08 H new ATOM 0 HA ILE A 61 -9.316 -1.906 4.308 1.00 11.78 H new ATOM 0 HB ILE A 61 -8.734 -2.912 1.610 1.00 11.80 H new ATOM 0 HG12 ILE A 61 -6.703 -2.623 3.822 1.00 11.56 H new ATOM 0 HG13 ILE A 61 -7.419 -4.137 3.304 1.00 11.56 H new ATOM 0 HG21 ILE A 61 -7.104 -0.895 1.615 1.00 13.29 H new ATOM 0 HG22 ILE A 61 -8.801 -0.388 1.785 1.00 13.29 H new ATOM 0 HG23 ILE A 61 -7.745 -0.452 3.215 1.00 13.29 H new ATOM 0 HD11 ILE A 61 -5.216 -3.804 2.251 1.00 11.42 H new ATOM 0 HD12 ILE A 61 -6.500 -3.805 1.018 1.00 11.42 H new ATOM 0 HD13 ILE A 61 -5.773 -2.268 1.544 1.00 11.42 H new ATOM 981 N GLN A 62 -11.530 -0.954 3.553 1.00 13.97 N ATOM 982 CA GLN A 62 -12.682 -0.206 3.155 1.00 15.52 C ATOM 983 C GLN A 62 -12.328 1.219 2.901 1.00 13.94 C ATOM 984 O GLN A 62 -11.183 1.665 2.854 1.00 12.15 O ATOM 985 CB GLN A 62 -13.713 -0.317 4.290 1.00 19.53 C ATOM 986 CG GLN A 62 -14.184 -1.748 4.554 1.00 26.38 C ATOM 987 CD GLN A 62 -15.061 -1.798 5.797 1.00 30.61 C ATOM 988 OE1 GLN A 62 -14.664 -1.481 6.918 1.00 33.23 O ATOM 989 NE2 GLN A 62 -16.389 -1.959 5.556 1.00 32.71 N ATOM 0 H GLN A 62 -11.292 -0.795 4.532 1.00 13.97 H new ATOM 0 HA GLN A 62 -13.091 -0.603 2.226 1.00 15.52 H new ATOM 0 HB2 GLN A 62 -13.279 0.088 5.204 1.00 19.53 H new ATOM 0 HB3 GLN A 62 -14.577 0.301 4.046 1.00 19.53 H new ATOM 0 HG2 GLN A 62 -14.741 -2.119 3.693 1.00 26.38 H new ATOM 0 HG3 GLN A 62 -13.322 -2.403 4.683 1.00 26.38 H new ATOM 0 HE21 GLN A 62 -16.710 -2.222 4.624 1.00 32.71 H new ATOM 0 HE22 GLN A 62 -17.064 -1.817 6.307 1.00 32.71 H new ATOM 998 N LYS A 63 -13.325 2.006 2.456 1.00 11.73 N ATOM 999 CA LYS A 63 -13.060 3.349 2.044 1.00 11.97 C ATOM 1000 C LYS A 63 -12.494 4.274 3.066 1.00 10.41 C ATOM 1001 O LYS A 63 -12.748 4.071 4.252 1.00 9.59 O ATOM 1002 CB LYS A 63 -14.282 4.004 1.377 1.00 13.73 C ATOM 1003 CG LYS A 63 -15.405 4.394 2.339 1.00 16.98 C ATOM 1004 CD LYS A 63 -16.449 5.261 1.633 1.00 20.19 C ATOM 1005 CE LYS A 63 -17.692 5.524 2.486 1.00 23.42 C ATOM 1006 NZ LYS A 63 -17.311 6.104 3.793 1.00 25.97 N ATOM 0 H LYS A 63 -14.301 1.718 2.382 1.00 11.73 H new ATOM 0 HA LYS A 63 -12.257 3.206 1.321 1.00 11.97 H new ATOM 0 HB2 LYS A 63 -13.953 4.896 0.844 1.00 13.73 H new ATOM 0 HB3 LYS A 63 -14.683 3.317 0.632 1.00 13.73 H new ATOM 0 HG2 LYS A 63 -15.879 3.496 2.735 1.00 16.98 H new ATOM 0 HG3 LYS A 63 -14.990 4.936 3.189 1.00 16.98 H new ATOM 0 HD2 LYS A 63 -15.996 6.214 1.360 1.00 20.19 H new ATOM 0 HD3 LYS A 63 -16.749 4.773 0.706 1.00 20.19 H new ATOM 0 HE2 LYS A 63 -18.363 6.204 1.961 1.00 23.42 H new ATOM 0 HE3 LYS A 63 -18.238 4.593 2.640 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 -18.044 6.774 4.102 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 -17.218 5.344 4.496 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 -16.403 6.603 3.700 1.00 25.97 H new ATOM 1020 N GLU A 64 -11.640 5.184 2.565 1.00 10.04 N ATOM 1021 CA GLU A 64 -11.110 6.221 3.396 1.00 10.94 C ATOM 1022 C GLU A 64 -10.100 5.827 4.418 1.00 9.74 C ATOM 1023 O GLU A 64 -9.616 6.677 5.164 1.00 9.42 O ATOM 1024 CB GLU A 64 -12.207 7.162 3.923 1.00 18.31 C ATOM 1025 CG GLU A 64 -13.019 7.847 2.822 1.00 24.16 C ATOM 1026 CD GLU A 64 -14.296 8.496 3.335 1.00 29.00 C ATOM 1027 OE1 GLU A 64 -15.114 7.746 3.932 1.00 32.61 O ATOM 1028 OE2 GLU A 64 -14.501 9.727 3.159 1.00 31.72 O ATOM 0 H GLU A 64 -11.319 5.203 1.597 1.00 10.04 H new ATOM 0 HA GLU A 64 -10.489 6.799 2.711 1.00 10.94 H new ATOM 0 HB2 GLU A 64 -12.885 6.593 4.560 1.00 18.31 H new ATOM 0 HB3 GLU A 64 -11.746 7.926 4.550 1.00 18.31 H new ATOM 0 HG2 GLU A 64 -12.401 8.606 2.342 1.00 24.16 H new ATOM 0 HG3 GLU A 64 -13.274 7.113 2.057 1.00 24.16 H new ATOM 1035 N SER A 65 -9.745 4.536 4.543 1.00 6.85 N ATOM 1036 CA SER A 65 -8.591 3.991 5.189 1.00 6.90 C ATOM 1037 C SER A 65 -7.276 4.606 4.849 1.00 4.72 C ATOM 1038 O SER A 65 -6.974 4.859 3.684 1.00 3.91 O ATOM 1039 CB SER A 65 -8.387 2.467 5.180 1.00 7.28 C ATOM 1040 OG SER A 65 -9.497 1.870 5.835 1.00 10.56 O ATOM 0 H SER A 65 -10.330 3.799 4.149 1.00 6.85 H new ATOM 0 HA SER A 65 -8.896 4.281 6.195 1.00 6.90 H new ATOM 0 HB2 SER A 65 -8.306 2.100 4.157 1.00 7.28 H new ATOM 0 HB3 SER A 65 -7.459 2.204 5.688 1.00 7.28 H new ATOM 0 HG SER A 65 -9.389 0.896 5.840 1.00 10.56 H new ATOM 1046 N THR A 66 -6.390 4.819 5.837 1.00 4.48 N ATOM 1047 CA THR A 66 -5.012 5.152 5.650 1.00 3.80 C ATOM 1048 C THR A 66 -4.139 3.969 5.892 1.00 4.60 C ATOM 1049 O THR A 66 -4.108 3.370 6.966 1.00 5.33 O ATOM 1050 CB THR A 66 -4.528 6.174 6.636 1.00 2.85 C ATOM 1051 OG1 THR A 66 -5.384 7.306 6.681 1.00 2.15 O ATOM 1052 CG2 THR A 66 -3.175 6.839 6.332 1.00 3.40 C ATOM 0 H THR A 66 -6.650 4.755 6.821 1.00 4.48 H new ATOM 0 HA THR A 66 -4.953 5.524 4.627 1.00 3.80 H new ATOM 0 HB THR A 66 -4.478 5.570 7.542 1.00 2.85 H new ATOM 0 HG1 THR A 66 -5.040 7.950 7.334 1.00 2.15 H new ATOM 0 HG21 THR A 66 -2.938 7.557 7.117 1.00 3.40 H new ATOM 0 HG22 THR A 66 -2.397 6.077 6.289 1.00 3.40 H new ATOM 0 HG23 THR A 66 -3.231 7.355 5.374 1.00 3.40 H new ATOM 1060 N LEU A 67 -3.309 3.648 4.883 1.00 4.17 N ATOM 1061 CA LEU A 67 -2.434 2.518 4.929 1.00 3.85 C ATOM 1062 C LEU A 67 -1.077 3.122 5.048 1.00 3.80 C ATOM 1063 O LEU A 67 -0.962 4.335 4.881 1.00 5.54 O ATOM 1064 CB LEU A 67 -2.534 1.767 3.590 1.00 7.18 C ATOM 1065 CG LEU A 67 -3.692 0.762 3.473 1.00 9.67 C ATOM 1066 CD1 LEU A 67 -5.126 1.280 3.678 1.00 11.66 C ATOM 1067 CD2 LEU A 67 -3.595 0.078 2.099 1.00 8.12 C ATOM 0 H LEU A 67 -3.245 4.184 4.018 1.00 4.17 H new ATOM 0 HA LEU A 67 -2.664 1.823 5.737 1.00 3.85 H new ATOM 0 HB2 LEU A 67 -2.632 2.501 2.790 1.00 7.18 H new ATOM 0 HB3 LEU A 67 -1.598 1.235 3.422 1.00 7.18 H new ATOM 0 HG LEU A 67 -3.549 0.088 4.318 1.00 9.67 H new ATOM 0 HD11 LEU A 67 -5.830 0.456 3.565 1.00 11.66 H new ATOM 0 HD12 LEU A 67 -5.221 1.703 4.678 1.00 11.66 H new ATOM 0 HD13 LEU A 67 -5.345 2.049 2.937 1.00 11.66 H new ATOM 0 HD21 LEU A 67 -4.407 -0.641 1.992 1.00 8.12 H new ATOM 0 HD22 LEU A 67 -3.669 0.829 1.313 1.00 8.12 H new ATOM 0 HD23 LEU A 67 -2.639 -0.440 2.017 1.00 8.12 H new ATOM 1079 N HIS A 68 -0.067 2.281 5.335 1.00 2.94 N ATOM 1080 CA HIS A 68 1.223 2.793 5.680 1.00 4.17 C ATOM 1081 C HIS A 68 2.345 2.023 5.073 1.00 5.32 C ATOM 1082 O HIS A 68 2.547 0.810 5.042 1.00 7.70 O ATOM 1083 CB HIS A 68 1.521 2.787 7.189 1.00 5.57 C ATOM 1084 CG HIS A 68 0.403 3.474 7.916 1.00 9.95 C ATOM 1085 ND1 HIS A 68 -0.877 3.025 8.169 1.00 13.74 N ATOM 1086 CD2 HIS A 68 0.494 4.716 8.463 1.00 12.79 C ATOM 1087 CE1 HIS A 68 -1.488 4.034 8.845 1.00 14.75 C ATOM 1088 NE2 HIS A 68 -0.713 5.089 9.017 1.00 16.30 N ATOM 0 H HIS A 68 -0.140 1.264 5.329 1.00 2.94 H new ATOM 0 HA HIS A 68 1.171 3.811 5.295 1.00 4.17 H new ATOM 0 HB2 HIS A 68 1.628 1.763 7.547 1.00 5.57 H new ATOM 0 HB3 HIS A 68 2.465 3.294 7.387 1.00 5.57 H new ATOM 0 HD1 HIS A 68 -1.280 2.126 7.905 1.00 13.74 H new ATOM 0 HD2 HIS A 68 1.386 5.325 8.464 1.00 12.79 H new ATOM 0 HE1 HIS A 68 -2.505 3.978 9.205 1.00 14.75 H new ATOM 1096 N LEU A 69 3.251 2.837 4.502 1.00 5.29 N ATOM 1097 CA LEU A 69 4.277 2.327 3.647 1.00 3.97 C ATOM 1098 C LEU A 69 5.584 2.595 4.311 1.00 5.07 C ATOM 1099 O LEU A 69 6.052 3.719 4.490 1.00 4.34 O ATOM 1100 CB LEU A 69 4.282 3.122 2.330 1.00 6.08 C ATOM 1101 CG LEU A 69 5.304 2.753 1.241 1.00 7.37 C ATOM 1102 CD1 LEU A 69 4.943 1.407 0.591 1.00 9.96 C ATOM 1103 CD2 LEU A 69 5.474 3.909 0.240 1.00 6.87 C ATOM 0 H LEU A 69 3.273 3.848 4.633 1.00 5.29 H new ATOM 0 HA LEU A 69 4.113 1.266 3.458 1.00 3.97 H new ATOM 0 HB2 LEU A 69 3.288 3.038 1.891 1.00 6.08 H new ATOM 0 HB3 LEU A 69 4.432 4.172 2.580 1.00 6.08 H new ATOM 0 HG LEU A 69 6.284 2.609 1.695 1.00 7.37 H new ATOM 0 HD11 LEU A 69 5.678 1.165 -0.176 1.00 9.96 H new ATOM 0 HD12 LEU A 69 4.940 0.625 1.351 1.00 9.96 H new ATOM 0 HD13 LEU A 69 3.954 1.476 0.137 1.00 9.96 H new ATOM 0 HD21 LEU A 69 6.201 3.627 -0.522 1.00 6.87 H new ATOM 0 HD22 LEU A 69 4.516 4.123 -0.234 1.00 6.87 H new ATOM 0 HD23 LEU A 69 5.825 4.797 0.766 1.00 6.87 H new ATOM 1115 N VAL A 70 6.275 1.574 4.849 1.00 4.29 N ATOM 1116 CA VAL A 70 7.440 1.528 5.676 1.00 6.26 C ATOM 1117 C VAL A 70 8.571 0.823 5.009 1.00 9.22 C ATOM 1118 O VAL A 70 8.421 0.310 3.902 1.00 9.36 O ATOM 1119 CB VAL A 70 7.207 1.011 7.065 1.00 8.69 C ATOM 1120 CG1 VAL A 70 6.096 1.814 7.763 1.00 9.76 C ATOM 1121 CG2 VAL A 70 6.748 -0.453 6.966 1.00 8.54 C ATOM 0 H VAL A 70 5.954 0.623 4.667 1.00 4.29 H new ATOM 0 HA VAL A 70 7.721 2.573 5.809 1.00 6.26 H new ATOM 0 HB VAL A 70 8.130 1.102 7.637 1.00 8.69 H new ATOM 0 HG11 VAL A 70 5.942 1.424 8.769 1.00 9.76 H new ATOM 0 HG12 VAL A 70 6.387 2.863 7.821 1.00 9.76 H new ATOM 0 HG13 VAL A 70 5.171 1.725 7.194 1.00 9.76 H new ATOM 0 HG21 VAL A 70 6.573 -0.848 7.967 1.00 8.54 H new ATOM 0 HG22 VAL A 70 5.825 -0.507 6.388 1.00 8.54 H new ATOM 0 HG23 VAL A 70 7.520 -1.044 6.473 1.00 8.54 H new ATOM 1131 N LEU A 71 9.777 0.846 5.604 1.00 12.71 N ATOM 1132 CA LEU A 71 10.885 0.201 4.972 1.00 16.06 C ATOM 1133 C LEU A 71 10.948 -1.255 5.281 1.00 18.09 C ATOM 1134 O LEU A 71 10.702 -1.715 6.395 1.00 19.26 O ATOM 1135 CB LEU A 71 12.213 0.925 5.253 1.00 17.10 C ATOM 1136 CG LEU A 71 13.502 0.652 4.459 1.00 19.37 C ATOM 1137 CD1 LEU A 71 13.414 1.084 2.986 1.00 19.57 C ATOM 1138 CD2 LEU A 71 14.695 1.309 5.173 1.00 17.51 C ATOM 0 H LEU A 71 9.982 1.297 6.496 1.00 12.71 H new ATOM 0 HA LEU A 71 10.717 0.273 3.897 1.00 16.06 H new ATOM 0 HB2 LEU A 71 12.010 1.992 5.156 1.00 17.10 H new ATOM 0 HB3 LEU A 71 12.450 0.740 6.301 1.00 17.10 H new ATOM 0 HG LEU A 71 13.648 -0.428 4.432 1.00 19.37 H new ATOM 0 HD11 LEU A 71 14.356 0.863 2.485 1.00 19.57 H new ATOM 0 HD12 LEU A 71 12.606 0.541 2.495 1.00 19.57 H new ATOM 0 HD13 LEU A 71 13.217 2.155 2.932 1.00 19.57 H new ATOM 0 HD21 LEU A 71 15.608 1.115 4.610 1.00 17.51 H new ATOM 0 HD22 LEU A 71 14.532 2.385 5.240 1.00 17.51 H new ATOM 0 HD23 LEU A 71 14.792 0.894 6.176 1.00 17.51 H new ATOM 1150 N ARG A 72 11.443 -2.093 4.353 1.00 21.47 N ATOM 1151 CA ARG A 72 11.639 -3.497 4.538 1.00 25.83 C ATOM 1152 C ARG A 72 13.011 -3.836 5.011 1.00 27.74 C ATOM 1153 O ARG A 72 13.956 -3.308 4.426 1.00 30.65 O ATOM 1154 CB ARG A 72 11.343 -4.344 3.289 1.00 28.49 C ATOM 1155 CG ARG A 72 11.126 -5.837 3.542 1.00 31.79 C ATOM 1156 CD ARG A 72 10.706 -6.610 2.289 1.00 34.05 C ATOM 1157 NE ARG A 72 12.049 -6.904 1.715 1.00 35.08 N ATOM 1158 CZ ARG A 72 12.153 -7.420 0.456 1.00 34.67 C ATOM 1159 NH1 ARG A 72 11.104 -7.796 -0.332 1.00 35.02 N ATOM 1160 NH2 ARG A 72 13.363 -7.696 -0.112 1.00 34.97 N ATOM 0 H ARG A 72 11.721 -1.774 3.425 1.00 21.47 H new ATOM 0 HA ARG A 72 10.910 -3.748 5.308 1.00 25.83 H new ATOM 0 HB2 ARG A 72 10.454 -3.943 2.802 1.00 28.49 H new ATOM 0 HB3 ARG A 72 12.170 -4.228 2.589 1.00 28.49 H new ATOM 0 HG2 ARG A 72 12.046 -6.269 3.935 1.00 31.79 H new ATOM 0 HG3 ARG A 72 10.362 -5.961 4.310 1.00 31.79 H new ATOM 0 HD2 ARG A 72 10.145 -7.514 2.524 1.00 34.05 H new ATOM 0 HD3 ARG A 72 10.086 -6.015 1.619 1.00 34.05 H new ATOM 0 HE ARG A 72 12.890 -6.720 2.262 1.00 35.08 H new ATOM 0 HH11 ARG A 72 10.148 -7.700 0.011 1.00 35.02 H new ATOM 0 HH12 ARG A 72 11.276 -8.173 -1.264 1.00 35.02 H new ATOM 0 HH21 ARG A 72 14.223 -7.517 0.407 1.00 34.97 H new ATOM 0 HH22 ARG A 72 13.408 -8.081 -1.055 1.00 34.97 H new ATOM 1174 N LEU A 73 13.142 -4.729 6.008 1.00 28.93 N ATOM 1175 CA LEU A 73 14.310 -5.538 6.173 1.00 30.76 C ATOM 1176 C LEU A 73 13.875 -6.963 6.172 1.00 32.18 C ATOM 1177 O LEU A 73 13.154 -7.467 7.031 1.00 32.31 O ATOM 1178 CB LEU A 73 14.952 -5.295 7.549 1.00 30.53 C ATOM 1179 CG LEU A 73 16.430 -5.714 7.618 1.00 30.16 C ATOM 1180 CD1 LEU A 73 17.118 -4.956 8.766 1.00 29.11 C ATOM 1181 CD2 LEU A 73 16.727 -7.212 7.804 1.00 29.57 C ATOM 0 H LEU A 73 12.423 -4.893 6.713 1.00 28.93 H new ATOM 0 HA LEU A 73 15.016 -5.300 5.377 1.00 30.76 H new ATOM 0 HB2 LEU A 73 14.870 -4.237 7.798 1.00 30.53 H new ATOM 0 HB3 LEU A 73 14.391 -5.844 8.305 1.00 30.53 H new ATOM 0 HG LEU A 73 16.815 -5.464 6.630 1.00 30.16 H new ATOM 0 HD11 LEU A 73 18.166 -5.250 8.819 1.00 29.11 H new ATOM 0 HD12 LEU A 73 17.050 -3.883 8.586 1.00 29.11 H new ATOM 0 HD13 LEU A 73 16.625 -5.197 9.708 1.00 29.11 H new ATOM 0 HD21 LEU A 73 17.805 -7.368 7.836 1.00 29.57 H new ATOM 0 HD22 LEU A 73 16.282 -7.558 8.737 1.00 29.57 H new ATOM 0 HD23 LEU A 73 16.304 -7.773 6.971 1.00 29.57 H new ATOM 1193 N ARG A 74 14.274 -7.728 5.141 1.00 33.82 N ATOM 1194 CA ARG A 74 13.605 -8.978 4.956 1.00 35.33 C ATOM 1195 C ARG A 74 13.996 -10.073 5.888 1.00 36.22 C ATOM 1196 O ARG A 74 13.127 -10.564 6.606 1.00 36.70 O ATOM 1197 CB ARG A 74 13.840 -9.491 3.525 1.00 36.91 C ATOM 1198 CG ARG A 74 12.877 -10.591 3.074 1.00 38.62 C ATOM 1199 CD ARG A 74 12.976 -10.780 1.558 1.00 39.75 C ATOM 1200 NE ARG A 74 11.963 -11.716 0.996 1.00 41.13 N ATOM 1201 CZ ARG A 74 11.916 -11.948 -0.349 1.00 41.91 C ATOM 1202 NH1 ARG A 74 12.900 -11.487 -1.175 1.00 42.75 N ATOM 1203 NH2 ARG A 74 10.907 -12.699 -0.879 1.00 41.93 N ATOM 0 H ARG A 74 15.012 -7.503 4.473 1.00 33.82 H new ATOM 0 HA ARG A 74 12.560 -8.748 5.164 1.00 35.33 H new ATOM 0 HB2 ARG A 74 13.760 -8.651 2.835 1.00 36.91 H new ATOM 0 HB3 ARG A 74 14.860 -9.868 3.452 1.00 36.91 H new ATOM 0 HG2 ARG A 74 13.115 -11.526 3.582 1.00 38.62 H new ATOM 0 HG3 ARG A 74 11.856 -10.329 3.351 1.00 38.62 H new ATOM 0 HD2 ARG A 74 12.867 -9.810 1.074 1.00 39.75 H new ATOM 0 HD3 ARG A 74 13.972 -11.149 1.313 1.00 39.75 H new ATOM 0 HE ARG A 74 11.303 -12.185 1.617 1.00 41.13 H new ATOM 0 HH11 ARG A 74 13.685 -10.961 -0.790 1.00 42.75 H new ATOM 0 HH12 ARG A 74 12.851 -11.668 -2.178 1.00 42.75 H new ATOM 0 HH21 ARG A 74 10.187 -13.088 -0.270 1.00 41.93 H new ATOM 0 HH22 ARG A 74 10.873 -12.871 -1.884 1.00 41.93 H new ATOM 1217 N GLY A 75 15.290 -10.416 6.021 1.00 36.31 N ATOM 1218 CA GLY A 75 15.692 -11.357 7.019 1.00 36.07 C ATOM 1219 C GLY A 75 15.736 -12.774 6.559 1.00 36.16 C ATOM 1220 O GLY A 75 16.735 -13.277 6.048 1.00 36.26 O ATOM 0 H GLY A 75 16.048 -10.048 5.446 1.00 36.31 H new ATOM 0 HA2 GLY A 75 16.680 -11.078 7.385 1.00 36.07 H new ATOM 0 HA3 GLY A 75 15.007 -11.285 7.864 1.00 36.07 H new ATOM 1224 N GLY A 76 14.537 -13.382 6.606 1.00 36.05 N ATOM 1225 CA GLY A 76 14.252 -14.760 6.352 1.00 36.19 C ATOM 1226 C GLY A 76 12.796 -15.001 5.981 1.00 36.20 C ATOM 1227 O GLY A 76 11.933 -14.792 6.875 1.00 36.13 O ATOM 1228 OXT GLY A 76 12.563 -15.559 4.875 1.00 36.27 O ATOM 0 H GLY A 76 13.693 -12.861 6.843 1.00 36.05 H new ATOM 0 HA2 GLY A 76 14.892 -15.116 5.545 1.00 36.19 H new ATOM 0 HA3 GLY A 76 14.499 -15.347 7.237 1.00 36.19 H new TER 1232 GLY A 76