USER MOD reduce.3.24.130724 H: found=0, std=0, add=587, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 586 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 55 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 57 SER OG : rot 180:sc= 0 USER MOD Set 2.1: A 7 THR OG1 : rot 180:sc= 0.138 USER MOD Set 2.2: A 9 THR OG1 : rot 180:sc= 0.057 USER MOD Set 3.1: A 6 LYS NZ :NH3+ -174:sc= 0.658 (180deg=-0.0161) USER MOD Set 3.2: A 12 THR OG1 : rot -169:sc= 0.62 USER MOD Single : A 1 MET CE :methyl -176:sc= -0.579 (180deg=-0.618) USER MOD Single : A 1 MET N :NH3+ 151:sc= 1.24 (180deg=1.19) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 LYS NZ :NH3+ -176:sc= 1.16 (180deg=1.07) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= 1.11 K(o=1.1,f=-1.1) USER MOD Single : A 27 LYS NZ :NH3+ -165:sc= 1.35 (180deg=0.309) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= -0.185 K(o=-0.19,f=-0.93) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN :FLIP amide:sc= -0.0158 F(o=-0.95,f=-0.016) USER MOD Single : A 41 GLN : amide:sc= 0.55 K(o=0.55,f=-4!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= 0 X(o=0,f=-0.018) USER MOD Single : A 59 TYR OH : rot 166:sc= 0.0468 USER MOD Single : A 60 ASN :FLIP amide:sc=-0.00431 F(o=-0.79,f=-0.0043) USER MOD Single : A 62 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 63 LYS NZ :NH3+ -112:sc= 1.19 (180deg=-0.233) USER MOD Single : A 65 SER OG : rot 100:sc= 1.05 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 12.820 -4.014 -4.283 1.00 0.78 N ATOM 2 CA MET A 1 12.645 -4.614 -2.942 1.00 0.70 C ATOM 3 C MET A 1 11.254 -5.063 -2.653 1.00 0.62 C ATOM 4 O MET A 1 10.280 -4.687 -3.302 1.00 0.68 O ATOM 5 CB MET A 1 13.118 -3.602 -1.885 1.00 0.75 C ATOM 6 CG MET A 1 12.105 -2.486 -1.619 1.00 0.79 C ATOM 7 SD MET A 1 12.690 -1.031 -0.699 1.00 1.10 S ATOM 8 CE MET A 1 11.116 -0.228 -0.280 1.00 0.84 C ATOM 0 H1 MET A 1 13.591 -3.317 -4.254 1.00 0.78 H new ATOM 0 H2 MET A 1 13.053 -4.760 -4.969 1.00 0.78 H new ATOM 0 H3 MET A 1 11.939 -3.543 -4.570 1.00 0.78 H new ATOM 0 HA MET A 1 13.249 -5.521 -2.912 1.00 0.70 H new ATOM 0 HB2 MET A 1 13.321 -4.129 -0.953 1.00 0.75 H new ATOM 0 HB3 MET A 1 14.059 -3.159 -2.212 1.00 0.75 H new ATOM 0 HG2 MET A 1 11.719 -2.145 -2.580 1.00 0.79 H new ATOM 0 HG3 MET A 1 11.266 -2.916 -1.072 1.00 0.79 H new ATOM 0 HE1 MET A 1 11.313 0.718 0.225 1.00 0.84 H new ATOM 0 HE2 MET A 1 10.549 -0.041 -1.192 1.00 0.84 H new ATOM 0 HE3 MET A 1 10.540 -0.878 0.379 1.00 0.84 H new ATOM 20 N GLN A 2 11.160 -6.023 -1.716 1.00 0.59 N ATOM 21 CA GLN A 2 9.884 -6.611 -1.452 1.00 0.56 C ATOM 22 C GLN A 2 9.108 -6.006 -0.332 1.00 0.50 C ATOM 23 O GLN A 2 9.633 -5.713 0.740 1.00 0.60 O ATOM 24 CB GLN A 2 9.980 -8.139 -1.303 1.00 0.71 C ATOM 25 CG GLN A 2 10.557 -8.941 -2.471 1.00 1.15 C ATOM 26 CD GLN A 2 10.511 -10.462 -2.425 1.00 1.30 C ATOM 27 OE1 GLN A 2 9.700 -11.149 -3.043 1.00 1.87 O ATOM 28 NE2 GLN A 2 11.279 -11.077 -1.486 1.00 1.72 N ATOM 0 H GLN A 2 11.936 -6.382 -1.159 1.00 0.59 H new ATOM 0 HA GLN A 2 9.301 -6.375 -2.342 1.00 0.56 H new ATOM 0 HB2 GLN A 2 10.585 -8.351 -0.422 1.00 0.71 H new ATOM 0 HB3 GLN A 2 8.978 -8.518 -1.101 1.00 0.71 H new ATOM 0 HG2 GLN A 2 10.036 -8.625 -3.375 1.00 1.15 H new ATOM 0 HG3 GLN A 2 11.601 -8.648 -2.586 1.00 1.15 H new ATOM 0 HE21 GLN A 2 11.963 -10.539 -0.954 1.00 1.72 H new ATOM 0 HE22 GLN A 2 11.171 -12.077 -1.314 1.00 1.72 H new ATOM 37 N ILE A 3 7.808 -5.741 -0.556 1.00 0.44 N ATOM 38 CA ILE A 3 6.947 -5.280 0.488 1.00 0.42 C ATOM 39 C ILE A 3 5.735 -6.145 0.556 1.00 0.40 C ATOM 40 O ILE A 3 5.324 -6.729 -0.444 1.00 0.50 O ATOM 41 CB ILE A 3 6.552 -3.837 0.387 1.00 0.48 C ATOM 42 CG1 ILE A 3 5.848 -3.506 -0.940 1.00 0.55 C ATOM 43 CG2 ILE A 3 7.709 -2.861 0.662 1.00 0.61 C ATOM 44 CD1 ILE A 3 4.980 -2.249 -0.935 1.00 0.72 C ATOM 0 H ILE A 3 7.353 -5.846 -1.463 1.00 0.44 H new ATOM 0 HA ILE A 3 7.527 -5.353 1.408 1.00 0.42 H new ATOM 0 HB ILE A 3 5.827 -3.691 1.188 1.00 0.48 H new ATOM 0 HG12 ILE A 3 6.607 -3.398 -1.715 1.00 0.55 H new ATOM 0 HG13 ILE A 3 5.224 -4.355 -1.220 1.00 0.55 H new ATOM 0 HG21 ILE A 3 7.350 -1.836 0.571 1.00 0.61 H new ATOM 0 HG22 ILE A 3 8.091 -3.024 1.670 1.00 0.61 H new ATOM 0 HG23 ILE A 3 8.508 -3.031 -0.060 1.00 0.61 H new ATOM 0 HD11 ILE A 3 4.533 -2.112 -1.919 1.00 0.72 H new ATOM 0 HD12 ILE A 3 4.192 -2.354 -0.190 1.00 0.72 H new ATOM 0 HD13 ILE A 3 5.595 -1.383 -0.692 1.00 0.72 H new ATOM 56 N PHE A 4 5.157 -6.184 1.770 1.00 0.37 N ATOM 57 CA PHE A 4 3.987 -6.984 1.959 1.00 0.38 C ATOM 58 C PHE A 4 2.765 -6.177 2.231 1.00 0.39 C ATOM 59 O PHE A 4 2.617 -5.545 3.277 1.00 0.60 O ATOM 60 CB PHE A 4 4.178 -7.737 3.287 1.00 0.45 C ATOM 61 CG PHE A 4 5.228 -8.742 2.961 1.00 0.51 C ATOM 62 CD1 PHE A 4 4.976 -9.771 2.084 1.00 1.16 C ATOM 63 CD2 PHE A 4 6.468 -8.608 3.539 1.00 1.30 C ATOM 64 CE1 PHE A 4 5.987 -10.649 1.775 1.00 1.23 C ATOM 65 CE2 PHE A 4 7.479 -9.464 3.170 1.00 1.40 C ATOM 66 CZ PHE A 4 7.263 -10.470 2.257 1.00 0.85 C ATOM 0 H PHE A 4 5.485 -5.681 2.594 1.00 0.37 H new ATOM 0 HA PHE A 4 3.867 -7.587 1.059 1.00 0.38 H new ATOM 0 HB2 PHE A 4 4.495 -7.068 4.087 1.00 0.45 H new ATOM 0 HB3 PHE A 4 3.254 -8.212 3.617 1.00 0.45 H new ATOM 0 HD1 PHE A 4 3.997 -9.887 1.644 1.00 1.16 H new ATOM 0 HD2 PHE A 4 6.646 -7.838 4.275 1.00 1.30 H new ATOM 0 HE1 PHE A 4 5.775 -11.497 1.141 1.00 1.23 H new ATOM 0 HE2 PHE A 4 8.460 -9.344 3.605 1.00 1.40 H new ATOM 0 HZ PHE A 4 8.074 -11.103 1.927 1.00 0.85 H new ATOM 76 N VAL A 5 1.758 -6.296 1.348 1.00 0.35 N ATOM 77 CA VAL A 5 0.566 -5.567 1.653 1.00 0.35 C ATOM 78 C VAL A 5 -0.549 -6.427 2.142 1.00 0.35 C ATOM 79 O VAL A 5 -0.931 -7.411 1.512 1.00 0.46 O ATOM 80 CB VAL A 5 0.071 -4.847 0.434 1.00 0.44 C ATOM 81 CG1 VAL A 5 -1.035 -3.904 0.936 1.00 0.58 C ATOM 82 CG2 VAL A 5 1.127 -3.867 -0.105 1.00 0.56 C ATOM 0 H VAL A 5 1.758 -6.848 0.491 1.00 0.35 H new ATOM 0 HA VAL A 5 0.845 -4.876 2.448 1.00 0.35 H new ATOM 0 HB VAL A 5 -0.213 -5.582 -0.319 1.00 0.44 H new ATOM 0 HG11 VAL A 5 -1.444 -3.343 0.096 1.00 0.58 H new ATOM 0 HG12 VAL A 5 -1.828 -4.489 1.402 1.00 0.58 H new ATOM 0 HG13 VAL A 5 -0.618 -3.210 1.666 1.00 0.58 H new ATOM 0 HG21 VAL A 5 0.737 -3.361 -0.988 1.00 0.56 H new ATOM 0 HG22 VAL A 5 1.363 -3.128 0.661 1.00 0.56 H new ATOM 0 HG23 VAL A 5 2.031 -4.416 -0.370 1.00 0.56 H new ATOM 92 N LYS A 6 -1.058 -6.202 3.366 1.00 0.36 N ATOM 93 CA LYS A 6 -2.145 -6.908 3.971 1.00 0.39 C ATOM 94 C LYS A 6 -3.491 -6.342 3.673 1.00 0.46 C ATOM 95 O LYS A 6 -3.791 -5.193 3.991 1.00 0.53 O ATOM 96 CB LYS A 6 -2.026 -6.980 5.502 1.00 0.54 C ATOM 97 CG LYS A 6 -0.911 -7.959 5.880 1.00 1.22 C ATOM 98 CD LYS A 6 -0.911 -8.396 7.346 1.00 1.37 C ATOM 99 CE LYS A 6 0.001 -9.566 7.722 1.00 1.93 C ATOM 100 NZ LYS A 6 -0.666 -10.794 7.235 1.00 2.09 N ATOM 0 H LYS A 6 -0.683 -5.475 3.975 1.00 0.36 H new ATOM 0 HA LYS A 6 -2.066 -7.899 3.524 1.00 0.39 H new ATOM 0 HB2 LYS A 6 -1.810 -5.992 5.908 1.00 0.54 H new ATOM 0 HB3 LYS A 6 -2.972 -7.304 5.936 1.00 0.54 H new ATOM 0 HG2 LYS A 6 -0.996 -8.845 5.251 1.00 1.22 H new ATOM 0 HG3 LYS A 6 0.050 -7.498 5.653 1.00 1.22 H new ATOM 0 HD2 LYS A 6 -0.629 -7.537 7.955 1.00 1.37 H new ATOM 0 HD3 LYS A 6 -1.932 -8.661 7.621 1.00 1.37 H new ATOM 0 HE2 LYS A 6 0.985 -9.453 7.267 1.00 1.93 H new ATOM 0 HE3 LYS A 6 0.152 -9.609 8.801 1.00 1.93 H new ATOM 0 HZ1 LYS A 6 -0.134 -11.628 7.556 1.00 2.09 H new ATOM 0 HZ2 LYS A 6 -1.635 -10.835 7.611 1.00 2.09 H new ATOM 0 HZ3 LYS A 6 -0.698 -10.783 6.196 1.00 2.09 H new ATOM 114 N THR A 7 -4.323 -7.148 2.991 1.00 0.58 N ATOM 115 CA THR A 7 -5.667 -6.841 2.611 1.00 0.78 C ATOM 116 C THR A 7 -6.615 -6.859 3.760 1.00 0.94 C ATOM 117 O THR A 7 -6.248 -7.347 4.827 1.00 0.99 O ATOM 118 CB THR A 7 -6.220 -7.558 1.415 1.00 0.90 C ATOM 119 OG1 THR A 7 -6.493 -8.910 1.753 1.00 0.90 O ATOM 120 CG2 THR A 7 -5.217 -7.489 0.251 1.00 0.92 C ATOM 0 H THR A 7 -4.037 -8.078 2.684 1.00 0.58 H new ATOM 0 HA THR A 7 -5.572 -5.813 2.261 1.00 0.78 H new ATOM 0 HB THR A 7 -7.147 -7.078 1.103 1.00 0.90 H new ATOM 0 HG1 THR A 7 -6.856 -9.376 0.971 1.00 0.90 H new ATOM 0 HG21 THR A 7 -5.626 -8.012 -0.613 1.00 0.92 H new ATOM 0 HG22 THR A 7 -5.033 -6.447 -0.009 1.00 0.92 H new ATOM 0 HG23 THR A 7 -4.280 -7.959 0.550 1.00 0.92 H new ATOM 128 N LEU A 8 -7.860 -6.366 3.624 1.00 1.17 N ATOM 129 CA LEU A 8 -8.853 -6.468 4.648 1.00 1.39 C ATOM 130 C LEU A 8 -9.291 -7.865 4.926 1.00 1.44 C ATOM 131 O LEU A 8 -9.348 -8.252 6.091 1.00 1.60 O ATOM 132 CB LEU A 8 -10.090 -5.557 4.559 1.00 1.66 C ATOM 133 CG LEU A 8 -9.725 -4.067 4.458 1.00 2.11 C ATOM 134 CD1 LEU A 8 -10.911 -3.241 3.932 1.00 2.53 C ATOM 135 CD2 LEU A 8 -9.392 -3.528 5.860 1.00 2.43 C ATOM 0 H LEU A 8 -8.183 -5.886 2.784 1.00 1.17 H new ATOM 0 HA LEU A 8 -8.277 -6.077 5.487 1.00 1.39 H new ATOM 0 HB2 LEU A 8 -10.683 -5.841 3.690 1.00 1.66 H new ATOM 0 HB3 LEU A 8 -10.716 -5.715 5.437 1.00 1.66 H new ATOM 0 HG LEU A 8 -8.877 -3.979 3.778 1.00 2.11 H new ATOM 0 HD11 LEU A 8 -10.624 -2.191 3.871 1.00 2.53 H new ATOM 0 HD12 LEU A 8 -11.193 -3.599 2.942 1.00 2.53 H new ATOM 0 HD13 LEU A 8 -11.758 -3.347 4.610 1.00 2.53 H new ATOM 0 HD21 LEU A 8 -9.133 -2.472 5.792 1.00 2.43 H new ATOM 0 HD22 LEU A 8 -10.258 -3.648 6.511 1.00 2.43 H new ATOM 0 HD23 LEU A 8 -8.549 -4.082 6.272 1.00 2.43 H new ATOM 147 N THR A 9 -9.569 -8.675 3.890 1.00 1.41 N ATOM 148 CA THR A 9 -9.923 -10.046 4.096 1.00 1.51 C ATOM 149 C THR A 9 -8.884 -10.942 4.675 1.00 1.37 C ATOM 150 O THR A 9 -9.165 -11.434 5.768 1.00 1.62 O ATOM 151 CB THR A 9 -10.512 -10.651 2.856 1.00 1.65 C ATOM 152 OG1 THR A 9 -9.829 -10.146 1.718 1.00 1.89 O ATOM 153 CG2 THR A 9 -11.987 -10.234 2.731 1.00 2.08 C ATOM 0 H THR A 9 -9.549 -8.383 2.913 1.00 1.41 H new ATOM 0 HA THR A 9 -10.672 -9.983 4.885 1.00 1.51 H new ATOM 0 HB THR A 9 -10.422 -11.736 2.915 1.00 1.65 H new ATOM 0 HG1 THR A 9 -10.210 -10.541 0.906 1.00 1.89 H new ATOM 0 HG21 THR A 9 -12.414 -10.674 1.830 1.00 2.08 H new ATOM 0 HG22 THR A 9 -12.539 -10.584 3.603 1.00 2.08 H new ATOM 0 HG23 THR A 9 -12.054 -9.148 2.671 1.00 2.08 H new ATOM 161 N GLY A 10 -7.769 -11.259 3.993 1.00 1.18 N ATOM 162 CA GLY A 10 -6.800 -12.089 4.640 1.00 1.22 C ATOM 163 C GLY A 10 -5.646 -12.506 3.795 1.00 0.99 C ATOM 164 O GLY A 10 -5.034 -13.531 4.092 1.00 1.31 O ATOM 0 H GLY A 10 -7.544 -10.960 3.044 1.00 1.18 H new ATOM 0 HA2 GLY A 10 -6.417 -11.558 5.512 1.00 1.22 H new ATOM 0 HA3 GLY A 10 -7.301 -12.984 5.007 1.00 1.22 H new ATOM 168 N LYS A 11 -5.374 -11.730 2.731 1.00 0.73 N ATOM 169 CA LYS A 11 -4.347 -12.016 1.778 1.00 0.60 C ATOM 170 C LYS A 11 -3.230 -11.061 2.025 1.00 0.51 C ATOM 171 O LYS A 11 -3.476 -9.857 2.090 1.00 0.63 O ATOM 172 CB LYS A 11 -4.873 -11.926 0.335 1.00 0.75 C ATOM 173 CG LYS A 11 -3.837 -12.244 -0.746 1.00 0.87 C ATOM 174 CD LYS A 11 -4.478 -12.400 -2.127 1.00 1.04 C ATOM 175 CE LYS A 11 -5.074 -11.178 -2.827 1.00 1.30 C ATOM 176 NZ LYS A 11 -6.087 -11.397 -3.884 1.00 1.40 N ATOM 0 H LYS A 11 -5.887 -10.873 2.527 1.00 0.73 H new ATOM 0 HA LYS A 11 -3.993 -13.040 1.898 1.00 0.60 H new ATOM 0 HB2 LYS A 11 -5.713 -12.611 0.226 1.00 0.75 H new ATOM 0 HB3 LYS A 11 -5.258 -10.920 0.165 1.00 0.75 H new ATOM 0 HG2 LYS A 11 -3.093 -11.449 -0.780 1.00 0.87 H new ATOM 0 HG3 LYS A 11 -3.311 -13.162 -0.485 1.00 0.87 H new ATOM 0 HD2 LYS A 11 -3.723 -12.820 -2.791 1.00 1.04 H new ATOM 0 HD3 LYS A 11 -5.271 -13.142 -2.036 1.00 1.04 H new ATOM 0 HE2 LYS A 11 -5.523 -10.544 -2.063 1.00 1.30 H new ATOM 0 HE3 LYS A 11 -4.252 -10.613 -3.267 1.00 1.30 H new ATOM 0 HZ1 LYS A 11 -6.347 -10.485 -4.310 1.00 1.40 H new ATOM 0 HZ2 LYS A 11 -5.695 -12.023 -4.616 1.00 1.40 H new ATOM 0 HZ3 LYS A 11 -6.932 -11.838 -3.469 1.00 1.40 H new ATOM 190 N THR A 12 -1.982 -11.550 2.130 1.00 0.49 N ATOM 191 CA THR A 12 -0.845 -10.686 2.201 1.00 0.48 C ATOM 192 C THR A 12 -0.275 -10.654 0.823 1.00 0.52 C ATOM 193 O THR A 12 0.381 -11.612 0.418 1.00 0.72 O ATOM 194 CB THR A 12 0.254 -11.204 3.079 1.00 0.64 C ATOM 195 OG1 THR A 12 -0.239 -11.309 4.406 1.00 0.77 O ATOM 196 CG2 THR A 12 1.391 -10.186 3.269 1.00 0.78 C ATOM 0 H THR A 12 -1.760 -12.545 2.166 1.00 0.49 H new ATOM 0 HA THR A 12 -1.175 -9.728 2.601 1.00 0.48 H new ATOM 0 HB THR A 12 0.592 -12.129 2.611 1.00 0.64 H new ATOM 0 HG1 THR A 12 0.506 -11.478 5.019 1.00 0.77 H new ATOM 0 HG21 THR A 12 2.159 -10.614 3.913 1.00 0.78 H new ATOM 0 HG22 THR A 12 1.826 -9.941 2.300 1.00 0.78 H new ATOM 0 HG23 THR A 12 0.995 -9.280 3.729 1.00 0.78 H new ATOM 204 N ILE A 13 -0.391 -9.567 0.040 1.00 0.48 N ATOM 205 CA ILE A 13 0.111 -9.420 -1.291 1.00 0.55 C ATOM 206 C ILE A 13 1.573 -9.139 -1.273 1.00 0.51 C ATOM 207 O ILE A 13 2.016 -8.182 -0.640 1.00 0.56 O ATOM 208 CB ILE A 13 -0.547 -8.283 -2.015 1.00 0.69 C ATOM 209 CG1 ILE A 13 -2.052 -8.401 -1.725 1.00 1.15 C ATOM 210 CG2 ILE A 13 -0.356 -8.310 -3.541 1.00 1.13 C ATOM 211 CD1 ILE A 13 -2.890 -7.350 -2.452 1.00 1.55 C ATOM 0 H ILE A 13 -0.872 -8.728 0.363 1.00 0.48 H new ATOM 0 HA ILE A 13 -0.103 -10.358 -1.803 1.00 0.55 H new ATOM 0 HB ILE A 13 -0.094 -7.355 -1.666 1.00 0.69 H new ATOM 0 HG12 ILE A 13 -2.395 -9.394 -2.016 1.00 1.15 H new ATOM 0 HG13 ILE A 13 -2.217 -8.309 -0.651 1.00 1.15 H new ATOM 0 HG21 ILE A 13 -0.863 -7.454 -3.986 1.00 1.13 H new ATOM 0 HG22 ILE A 13 0.708 -8.264 -3.775 1.00 1.13 H new ATOM 0 HG23 ILE A 13 -0.777 -9.231 -3.944 1.00 1.13 H new ATOM 0 HD11 ILE A 13 -3.942 -7.489 -2.204 1.00 1.55 H new ATOM 0 HD12 ILE A 13 -2.573 -6.354 -2.143 1.00 1.55 H new ATOM 0 HD13 ILE A 13 -2.753 -7.456 -3.528 1.00 1.55 H new ATOM 223 N THR A 14 2.410 -10.001 -1.878 1.00 0.55 N ATOM 224 CA THR A 14 3.804 -9.704 -1.990 1.00 0.54 C ATOM 225 C THR A 14 4.012 -8.824 -3.173 1.00 0.55 C ATOM 226 O THR A 14 3.614 -9.214 -4.270 1.00 0.72 O ATOM 227 CB THR A 14 4.722 -10.855 -2.280 1.00 0.67 C ATOM 228 OG1 THR A 14 4.537 -11.854 -1.288 1.00 1.08 O ATOM 229 CG2 THR A 14 6.218 -10.499 -2.284 1.00 1.03 C ATOM 0 H THR A 14 2.126 -10.892 -2.285 1.00 0.55 H new ATOM 0 HA THR A 14 4.045 -9.291 -1.011 1.00 0.54 H new ATOM 0 HB THR A 14 4.461 -11.188 -3.285 1.00 0.67 H new ATOM 0 HG1 THR A 14 5.132 -12.611 -1.471 1.00 1.08 H new ATOM 0 HG21 THR A 14 6.804 -11.392 -2.502 1.00 1.03 H new ATOM 0 HG22 THR A 14 6.410 -9.744 -3.046 1.00 1.03 H new ATOM 0 HG23 THR A 14 6.502 -10.109 -1.307 1.00 1.03 H new ATOM 237 N LEU A 15 4.515 -7.591 -2.984 1.00 0.50 N ATOM 238 CA LEU A 15 4.757 -6.701 -4.077 1.00 0.55 C ATOM 239 C LEU A 15 6.215 -6.472 -4.285 1.00 0.52 C ATOM 240 O LEU A 15 7.024 -6.685 -3.383 1.00 0.58 O ATOM 241 CB LEU A 15 4.014 -5.368 -3.883 1.00 0.69 C ATOM 242 CG LEU A 15 2.486 -5.505 -3.784 1.00 0.76 C ATOM 243 CD1 LEU A 15 2.051 -4.078 -3.408 1.00 1.38 C ATOM 244 CD2 LEU A 15 1.711 -5.909 -5.049 1.00 1.55 C ATOM 0 H LEU A 15 4.755 -7.209 -2.069 1.00 0.50 H new ATOM 0 HA LEU A 15 4.367 -7.177 -4.976 1.00 0.55 H new ATOM 0 HB2 LEU A 15 4.384 -4.888 -2.977 1.00 0.69 H new ATOM 0 HB3 LEU A 15 4.255 -4.707 -4.715 1.00 0.69 H new ATOM 0 HG LEU A 15 2.263 -6.317 -3.092 1.00 0.76 H new ATOM 0 HD11 LEU A 15 0.966 -4.043 -3.306 1.00 1.38 H new ATOM 0 HD12 LEU A 15 2.513 -3.794 -2.463 1.00 1.38 H new ATOM 0 HD13 LEU A 15 2.365 -3.385 -4.188 1.00 1.38 H new ATOM 0 HD21 LEU A 15 0.646 -5.964 -4.821 1.00 1.55 H new ATOM 0 HD22 LEU A 15 1.877 -5.167 -5.830 1.00 1.55 H new ATOM 0 HD23 LEU A 15 2.059 -6.883 -5.394 1.00 1.55 H new ATOM 256 N GLU A 16 6.597 -5.932 -5.456 1.00 0.59 N ATOM 257 CA GLU A 16 7.904 -5.416 -5.718 1.00 0.63 C ATOM 258 C GLU A 16 7.817 -3.939 -5.897 1.00 0.65 C ATOM 259 O GLU A 16 6.954 -3.488 -6.648 1.00 0.81 O ATOM 260 CB GLU A 16 8.447 -6.030 -7.019 1.00 0.76 C ATOM 261 CG GLU A 16 9.972 -5.921 -7.091 1.00 1.41 C ATOM 262 CD GLU A 16 10.580 -6.446 -8.383 1.00 1.52 C ATOM 263 OE1 GLU A 16 10.232 -5.953 -9.489 1.00 1.92 O ATOM 264 OE2 GLU A 16 11.544 -7.253 -8.293 1.00 1.95 O ATOM 0 H GLU A 16 5.967 -5.852 -6.254 1.00 0.59 H new ATOM 0 HA GLU A 16 8.563 -5.661 -4.885 1.00 0.63 H new ATOM 0 HB2 GLU A 16 8.152 -7.077 -7.080 1.00 0.76 H new ATOM 0 HB3 GLU A 16 8.003 -5.523 -7.876 1.00 0.76 H new ATOM 0 HG2 GLU A 16 10.255 -4.876 -6.969 1.00 1.41 H new ATOM 0 HG3 GLU A 16 10.403 -6.468 -6.252 1.00 1.41 H new ATOM 271 N VAL A 17 8.648 -3.140 -5.203 1.00 0.61 N ATOM 272 CA VAL A 17 8.685 -1.715 -5.321 1.00 0.63 C ATOM 273 C VAL A 17 10.135 -1.379 -5.270 1.00 0.65 C ATOM 274 O VAL A 17 10.947 -2.216 -4.882 1.00 0.76 O ATOM 275 CB VAL A 17 7.816 -1.081 -4.275 1.00 0.70 C ATOM 276 CG1 VAL A 17 6.350 -1.546 -4.279 1.00 0.96 C ATOM 277 CG2 VAL A 17 8.361 -1.230 -2.845 1.00 0.92 C ATOM 0 H VAL A 17 9.323 -3.503 -4.530 1.00 0.61 H new ATOM 0 HA VAL A 17 8.266 -1.319 -6.246 1.00 0.63 H new ATOM 0 HB VAL A 17 7.841 -0.032 -4.569 1.00 0.70 H new ATOM 0 HG11 VAL A 17 5.803 -1.032 -3.488 1.00 0.96 H new ATOM 0 HG12 VAL A 17 5.897 -1.314 -5.243 1.00 0.96 H new ATOM 0 HG13 VAL A 17 6.309 -2.622 -4.108 1.00 0.96 H new ATOM 0 HG21 VAL A 17 7.680 -0.747 -2.144 1.00 0.92 H new ATOM 0 HG22 VAL A 17 8.447 -2.288 -2.597 1.00 0.92 H new ATOM 0 HG23 VAL A 17 9.343 -0.761 -2.779 1.00 0.92 H new ATOM 287 N GLU A 18 10.430 -0.157 -5.748 1.00 0.68 N ATOM 288 CA GLU A 18 11.626 0.603 -5.554 1.00 0.74 C ATOM 289 C GLU A 18 11.334 1.718 -4.610 1.00 0.71 C ATOM 290 O GLU A 18 10.296 2.369 -4.732 1.00 0.74 O ATOM 291 CB GLU A 18 12.150 1.235 -6.855 1.00 0.88 C ATOM 292 CG GLU A 18 12.548 0.279 -7.981 1.00 1.16 C ATOM 293 CD GLU A 18 13.941 -0.276 -7.716 1.00 1.71 C ATOM 294 OE1 GLU A 18 14.935 0.437 -8.019 1.00 2.33 O ATOM 295 OE2 GLU A 18 14.147 -1.374 -7.135 1.00 2.35 O ATOM 0 H GLU A 18 9.761 0.348 -6.329 1.00 0.68 H new ATOM 0 HA GLU A 18 12.382 -0.084 -5.174 1.00 0.74 H new ATOM 0 HB2 GLU A 18 11.383 1.908 -7.238 1.00 0.88 H new ATOM 0 HB3 GLU A 18 13.017 1.848 -6.609 1.00 0.88 H new ATOM 0 HG2 GLU A 18 11.828 -0.537 -8.050 1.00 1.16 H new ATOM 0 HG3 GLU A 18 12.530 0.801 -8.938 1.00 1.16 H new ATOM 302 N PRO A 19 12.215 1.971 -3.689 1.00 0.74 N ATOM 303 CA PRO A 19 11.993 2.932 -2.649 1.00 0.74 C ATOM 304 C PRO A 19 11.936 4.347 -3.114 1.00 0.70 C ATOM 305 O PRO A 19 11.616 5.172 -2.261 1.00 0.74 O ATOM 306 CB PRO A 19 13.177 2.635 -1.732 1.00 0.86 C ATOM 307 CG PRO A 19 14.315 1.905 -2.465 1.00 0.95 C ATOM 308 CD PRO A 19 13.497 1.287 -3.610 1.00 0.82 C ATOM 0 HA PRO A 19 11.018 2.840 -2.171 1.00 0.74 H new ATOM 0 HB2 PRO A 19 13.556 3.569 -1.317 1.00 0.86 H new ATOM 0 HB3 PRO A 19 12.840 2.027 -0.893 1.00 0.86 H new ATOM 0 HG2 PRO A 19 15.092 2.583 -2.819 1.00 0.95 H new ATOM 0 HG3 PRO A 19 14.805 1.155 -1.844 1.00 0.95 H new ATOM 0 HD2 PRO A 19 14.035 1.382 -4.553 1.00 0.82 H new ATOM 0 HD3 PRO A 19 13.347 0.222 -3.435 1.00 0.82 H new ATOM 316 N SER A 20 12.244 4.706 -4.373 1.00 0.70 N ATOM 317 CA SER A 20 12.110 6.043 -4.863 1.00 0.74 C ATOM 318 C SER A 20 10.877 6.208 -5.684 1.00 0.71 C ATOM 319 O SER A 20 10.760 7.202 -6.398 1.00 0.80 O ATOM 320 CB SER A 20 13.370 6.457 -5.642 1.00 0.89 C ATOM 321 OG SER A 20 13.577 5.781 -6.873 1.00 1.45 O ATOM 0 H SER A 20 12.596 4.049 -5.069 1.00 0.70 H new ATOM 0 HA SER A 20 12.007 6.709 -4.006 1.00 0.74 H new ATOM 0 HB2 SER A 20 13.318 7.528 -5.840 1.00 0.89 H new ATOM 0 HB3 SER A 20 14.240 6.292 -5.006 1.00 0.89 H new ATOM 0 HG SER A 20 14.398 6.112 -7.294 1.00 1.45 H new ATOM 327 N ASP A 21 9.976 5.209 -5.678 1.00 0.70 N ATOM 328 CA ASP A 21 8.792 5.227 -6.479 1.00 0.73 C ATOM 329 C ASP A 21 7.689 5.840 -5.687 1.00 0.64 C ATOM 330 O ASP A 21 7.730 5.987 -4.466 1.00 0.66 O ATOM 331 CB ASP A 21 8.488 3.855 -7.105 1.00 0.87 C ATOM 332 CG ASP A 21 7.638 3.852 -8.368 1.00 1.05 C ATOM 333 OD1 ASP A 21 7.404 4.979 -8.882 1.00 1.69 O ATOM 334 OD2 ASP A 21 7.155 2.800 -8.864 1.00 1.50 O ATOM 0 H ASP A 21 10.073 4.371 -5.104 1.00 0.70 H new ATOM 0 HA ASP A 21 8.933 5.858 -7.356 1.00 0.73 H new ATOM 0 HB2 ASP A 21 9.436 3.367 -7.332 1.00 0.87 H new ATOM 0 HB3 ASP A 21 7.986 3.243 -6.356 1.00 0.87 H new ATOM 339 N THR A 22 6.558 6.251 -6.288 1.00 0.63 N ATOM 340 CA THR A 22 5.508 6.868 -5.538 1.00 0.58 C ATOM 341 C THR A 22 4.551 5.835 -5.052 1.00 0.53 C ATOM 342 O THR A 22 4.412 4.677 -5.445 1.00 0.58 O ATOM 343 CB THR A 22 4.686 7.951 -6.171 1.00 0.63 C ATOM 344 OG1 THR A 22 3.949 7.488 -7.293 1.00 0.70 O ATOM 345 CG2 THR A 22 5.644 8.996 -6.770 1.00 0.75 C ATOM 0 H THR A 22 6.371 6.157 -7.286 1.00 0.63 H new ATOM 0 HA THR A 22 6.080 7.373 -4.760 1.00 0.58 H new ATOM 0 HB THR A 22 4.019 8.329 -5.396 1.00 0.63 H new ATOM 0 HG1 THR A 22 3.428 8.228 -7.670 1.00 0.70 H new ATOM 0 HG21 THR A 22 5.066 9.794 -7.236 1.00 0.75 H new ATOM 0 HG22 THR A 22 6.267 9.414 -5.979 1.00 0.75 H new ATOM 0 HG23 THR A 22 6.278 8.521 -7.519 1.00 0.75 H new ATOM 353 N ILE A 23 3.786 6.261 -4.033 1.00 0.51 N ATOM 354 CA ILE A 23 2.828 5.455 -3.342 1.00 0.48 C ATOM 355 C ILE A 23 1.586 5.135 -4.100 1.00 0.48 C ATOM 356 O ILE A 23 1.070 4.020 -4.029 1.00 0.51 O ATOM 357 CB ILE A 23 2.537 6.064 -2.003 1.00 0.52 C ATOM 358 CG1 ILE A 23 3.840 5.877 -1.208 1.00 0.60 C ATOM 359 CG2 ILE A 23 1.316 5.451 -1.295 1.00 0.61 C ATOM 360 CD1 ILE A 23 4.028 6.327 0.240 1.00 0.73 C ATOM 0 H ILE A 23 3.838 7.214 -3.673 1.00 0.51 H new ATOM 0 HA ILE A 23 3.292 4.477 -3.214 1.00 0.48 H new ATOM 0 HB ILE A 23 2.256 7.113 -2.098 1.00 0.52 H new ATOM 0 HG12 ILE A 23 4.057 4.809 -1.226 1.00 0.60 H new ATOM 0 HG13 ILE A 23 4.622 6.371 -1.785 1.00 0.60 H new ATOM 0 HG21 ILE A 23 1.168 5.942 -0.333 1.00 0.61 H new ATOM 0 HG22 ILE A 23 0.429 5.590 -1.913 1.00 0.61 H new ATOM 0 HG23 ILE A 23 1.484 4.386 -1.136 1.00 0.61 H new ATOM 0 HD11 ILE A 23 5.037 6.080 0.570 1.00 0.73 H new ATOM 0 HD12 ILE A 23 3.877 7.404 0.309 1.00 0.73 H new ATOM 0 HD13 ILE A 23 3.304 5.818 0.876 1.00 0.73 H new ATOM 372 N GLU A 24 1.096 6.057 -4.949 1.00 0.50 N ATOM 373 CA GLU A 24 0.239 5.733 -6.047 1.00 0.53 C ATOM 374 C GLU A 24 0.701 4.675 -6.989 1.00 0.50 C ATOM 375 O GLU A 24 -0.020 3.798 -7.461 1.00 0.55 O ATOM 376 CB GLU A 24 -0.072 7.048 -6.782 1.00 0.64 C ATOM 377 CG GLU A 24 -1.126 6.799 -7.863 1.00 0.95 C ATOM 378 CD GLU A 24 -1.492 8.122 -8.521 1.00 1.05 C ATOM 379 OE1 GLU A 24 -2.384 8.848 -8.009 1.00 1.56 O ATOM 380 OE2 GLU A 24 -0.913 8.481 -9.582 1.00 1.62 O ATOM 0 H GLU A 24 1.301 7.053 -4.870 1.00 0.50 H new ATOM 0 HA GLU A 24 -0.648 5.267 -5.618 1.00 0.53 H new ATOM 0 HB2 GLU A 24 -0.432 7.795 -6.074 1.00 0.64 H new ATOM 0 HB3 GLU A 24 0.837 7.448 -7.232 1.00 0.64 H new ATOM 0 HG2 GLU A 24 -0.742 6.103 -8.608 1.00 0.95 H new ATOM 0 HG3 GLU A 24 -2.012 6.340 -7.425 1.00 0.95 H new ATOM 387 N ASN A 25 1.974 4.698 -7.421 1.00 0.51 N ATOM 388 CA ASN A 25 2.582 3.699 -8.242 1.00 0.52 C ATOM 389 C ASN A 25 2.520 2.362 -7.587 1.00 0.47 C ATOM 390 O ASN A 25 2.211 1.369 -8.242 1.00 0.53 O ATOM 391 CB ASN A 25 3.975 4.084 -8.769 1.00 0.64 C ATOM 392 CG ASN A 25 3.949 5.167 -9.838 1.00 1.23 C ATOM 393 OD1 ASN A 25 2.898 5.632 -10.278 1.00 2.13 O ATOM 394 ND2 ASN A 25 5.160 5.567 -10.307 1.00 1.57 N ATOM 0 H ASN A 25 2.614 5.456 -7.184 1.00 0.51 H new ATOM 0 HA ASN A 25 1.987 3.628 -9.153 1.00 0.52 H new ATOM 0 HB2 ASN A 25 4.588 4.425 -7.934 1.00 0.64 H new ATOM 0 HB3 ASN A 25 4.457 3.196 -9.177 1.00 0.64 H new ATOM 0 HD21 ASN A 25 5.215 6.271 -11.043 1.00 1.57 H new ATOM 0 HD22 ASN A 25 6.014 5.164 -9.923 1.00 1.57 H new ATOM 401 N VAL A 26 2.711 2.296 -6.257 1.00 0.45 N ATOM 402 CA VAL A 26 2.495 1.122 -5.469 1.00 0.44 C ATOM 403 C VAL A 26 1.068 0.695 -5.474 1.00 0.40 C ATOM 404 O VAL A 26 0.715 -0.448 -5.760 1.00 0.44 O ATOM 405 CB VAL A 26 2.915 1.164 -4.030 1.00 0.50 C ATOM 406 CG1 VAL A 26 2.553 -0.165 -3.347 1.00 0.60 C ATOM 407 CG2 VAL A 26 4.419 1.453 -3.887 1.00 0.62 C ATOM 0 H VAL A 26 3.029 3.094 -5.708 1.00 0.45 H new ATOM 0 HA VAL A 26 3.155 0.418 -5.976 1.00 0.44 H new ATOM 0 HB VAL A 26 2.380 1.979 -3.542 1.00 0.50 H new ATOM 0 HG11 VAL A 26 2.859 -0.132 -2.301 1.00 0.60 H new ATOM 0 HG12 VAL A 26 1.476 -0.322 -3.405 1.00 0.60 H new ATOM 0 HG13 VAL A 26 3.067 -0.984 -3.850 1.00 0.60 H new ATOM 0 HG21 VAL A 26 4.686 1.476 -2.831 1.00 0.62 H new ATOM 0 HG22 VAL A 26 4.989 0.671 -4.389 1.00 0.62 H new ATOM 0 HG23 VAL A 26 4.649 2.417 -4.340 1.00 0.62 H new ATOM 417 N LYS A 27 0.076 1.569 -5.226 1.00 0.40 N ATOM 418 CA LYS A 27 -1.314 1.237 -5.299 1.00 0.41 C ATOM 419 C LYS A 27 -1.750 0.672 -6.606 1.00 0.38 C ATOM 420 O LYS A 27 -2.541 -0.271 -6.595 1.00 0.42 O ATOM 421 CB LYS A 27 -2.236 2.412 -4.931 1.00 0.51 C ATOM 422 CG LYS A 27 -2.138 2.908 -3.486 1.00 0.76 C ATOM 423 CD LYS A 27 -3.224 3.924 -3.129 1.00 0.82 C ATOM 424 CE LYS A 27 -3.203 5.215 -3.950 1.00 1.22 C ATOM 425 NZ LYS A 27 -4.301 6.115 -3.531 1.00 1.11 N ATOM 0 H LYS A 27 0.247 2.540 -4.966 1.00 0.40 H new ATOM 0 HA LYS A 27 -1.415 0.451 -4.550 1.00 0.41 H new ATOM 0 HB2 LYS A 27 -2.014 3.246 -5.597 1.00 0.51 H new ATOM 0 HB3 LYS A 27 -3.267 2.115 -5.124 1.00 0.51 H new ATOM 0 HG2 LYS A 27 -2.208 2.056 -2.810 1.00 0.76 H new ATOM 0 HG3 LYS A 27 -1.159 3.360 -3.328 1.00 0.76 H new ATOM 0 HD2 LYS A 27 -4.198 3.450 -3.252 1.00 0.82 H new ATOM 0 HD3 LYS A 27 -3.126 4.181 -2.074 1.00 0.82 H new ATOM 0 HE2 LYS A 27 -2.244 5.718 -3.823 1.00 1.22 H new ATOM 0 HE3 LYS A 27 -3.302 4.980 -5.010 1.00 1.22 H new ATOM 0 HZ1 LYS A 27 -4.435 6.857 -4.248 1.00 1.11 H new ATOM 0 HZ2 LYS A 27 -5.180 5.568 -3.431 1.00 1.11 H new ATOM 0 HZ3 LYS A 27 -4.061 6.554 -2.619 1.00 1.11 H new ATOM 439 N ALA A 28 -1.276 1.153 -7.769 1.00 0.39 N ATOM 440 CA ALA A 28 -1.409 0.596 -9.079 1.00 0.39 C ATOM 441 C ALA A 28 -0.905 -0.803 -9.176 1.00 0.36 C ATOM 442 O ALA A 28 -1.312 -1.654 -9.966 1.00 0.42 O ATOM 443 CB ALA A 28 -0.913 1.547 -10.181 1.00 0.51 C ATOM 0 H ALA A 28 -0.744 2.023 -7.790 1.00 0.39 H new ATOM 0 HA ALA A 28 -2.478 0.498 -9.270 1.00 0.39 H new ATOM 0 HB1 ALA A 28 -1.038 1.073 -11.154 1.00 0.51 H new ATOM 0 HB2 ALA A 28 -1.490 2.471 -10.151 1.00 0.51 H new ATOM 0 HB3 ALA A 28 0.141 1.772 -10.020 1.00 0.51 H new ATOM 449 N LYS A 29 0.118 -1.163 -8.380 1.00 0.39 N ATOM 450 CA LYS A 29 0.589 -2.510 -8.303 1.00 0.43 C ATOM 451 C LYS A 29 -0.383 -3.480 -7.723 1.00 0.44 C ATOM 452 O LYS A 29 -0.608 -4.553 -8.281 1.00 0.54 O ATOM 453 CB LYS A 29 1.871 -2.739 -7.483 1.00 0.54 C ATOM 454 CG LYS A 29 3.109 -2.050 -8.058 1.00 0.65 C ATOM 455 CD LYS A 29 3.431 -2.546 -9.470 1.00 1.08 C ATOM 456 CE LYS A 29 4.198 -3.864 -9.594 1.00 1.24 C ATOM 457 NZ LYS A 29 4.598 -4.170 -10.986 1.00 1.44 N ATOM 0 H LYS A 29 0.625 -0.510 -7.782 1.00 0.39 H new ATOM 0 HA LYS A 29 0.771 -2.685 -9.363 1.00 0.43 H new ATOM 0 HB2 LYS A 29 1.708 -2.381 -6.466 1.00 0.54 H new ATOM 0 HB3 LYS A 29 2.062 -3.810 -7.418 1.00 0.54 H new ATOM 0 HG2 LYS A 29 2.948 -0.972 -8.079 1.00 0.65 H new ATOM 0 HG3 LYS A 29 3.963 -2.232 -7.405 1.00 0.65 H new ATOM 0 HD2 LYS A 29 2.492 -2.650 -10.013 1.00 1.08 H new ATOM 0 HD3 LYS A 29 4.007 -1.772 -9.976 1.00 1.08 H new ATOM 0 HE2 LYS A 29 5.088 -3.821 -8.967 1.00 1.24 H new ATOM 0 HE3 LYS A 29 3.579 -4.676 -9.213 1.00 1.24 H new ATOM 0 HZ1 LYS A 29 5.113 -5.073 -11.009 1.00 1.44 H new ATOM 0 HZ2 LYS A 29 3.750 -4.240 -11.583 1.00 1.44 H new ATOM 0 HZ3 LYS A 29 5.212 -3.412 -11.345 1.00 1.44 H new ATOM 471 N ILE A 30 -1.147 -3.003 -6.725 1.00 0.41 N ATOM 472 CA ILE A 30 -2.265 -3.714 -6.185 1.00 0.44 C ATOM 473 C ILE A 30 -3.410 -3.889 -7.122 1.00 0.45 C ATOM 474 O ILE A 30 -4.032 -4.949 -7.093 1.00 0.56 O ATOM 475 CB ILE A 30 -2.685 -3.117 -4.874 1.00 0.45 C ATOM 476 CG1 ILE A 30 -1.499 -3.219 -3.902 1.00 0.52 C ATOM 477 CG2 ILE A 30 -3.968 -3.820 -4.401 1.00 0.56 C ATOM 478 CD1 ILE A 30 -1.811 -2.868 -2.447 1.00 1.32 C ATOM 0 H ILE A 30 -0.984 -2.099 -6.281 1.00 0.41 H new ATOM 0 HA ILE A 30 -1.915 -4.732 -6.011 1.00 0.44 H new ATOM 0 HB ILE A 30 -2.934 -2.059 -4.950 1.00 0.45 H new ATOM 0 HG12 ILE A 30 -1.109 -4.236 -3.937 1.00 0.52 H new ATOM 0 HG13 ILE A 30 -0.705 -2.561 -4.254 1.00 0.52 H new ATOM 0 HG21 ILE A 30 -4.285 -3.396 -3.448 1.00 0.56 H new ATOM 0 HG22 ILE A 30 -4.755 -3.678 -5.142 1.00 0.56 H new ATOM 0 HG23 ILE A 30 -3.775 -4.886 -4.277 1.00 0.56 H new ATOM 0 HD11 ILE A 30 -0.908 -2.972 -1.846 1.00 1.32 H new ATOM 0 HD12 ILE A 30 -2.169 -1.840 -2.389 1.00 1.32 H new ATOM 0 HD13 ILE A 30 -2.579 -3.541 -2.067 1.00 1.32 H new ATOM 490 N GLN A 31 -3.722 -2.941 -8.025 1.00 0.41 N ATOM 491 CA GLN A 31 -4.742 -2.923 -9.026 1.00 0.48 C ATOM 492 C GLN A 31 -4.532 -4.063 -9.962 1.00 0.52 C ATOM 493 O GLN A 31 -5.528 -4.644 -10.391 1.00 0.66 O ATOM 494 CB GLN A 31 -4.889 -1.601 -9.799 1.00 0.52 C ATOM 495 CG GLN A 31 -6.117 -1.479 -10.703 1.00 0.70 C ATOM 496 CD GLN A 31 -6.133 -0.277 -11.635 1.00 0.97 C ATOM 497 OE1 GLN A 31 -5.251 0.574 -11.745 1.00 1.70 O ATOM 498 NE2 GLN A 31 -7.226 -0.175 -12.437 1.00 1.43 N ATOM 0 H GLN A 31 -3.184 -2.075 -8.051 1.00 0.41 H new ATOM 0 HA GLN A 31 -5.686 -3.024 -8.491 1.00 0.48 H new ATOM 0 HB2 GLN A 31 -4.912 -0.784 -9.078 1.00 0.52 H new ATOM 0 HB3 GLN A 31 -3.998 -1.461 -10.411 1.00 0.52 H new ATOM 0 HG2 GLN A 31 -6.193 -2.384 -11.306 1.00 0.70 H new ATOM 0 HG3 GLN A 31 -7.006 -1.440 -10.074 1.00 0.70 H new ATOM 0 HE21 GLN A 31 -7.974 -0.865 -12.370 1.00 1.43 H new ATOM 0 HE22 GLN A 31 -7.298 0.591 -13.106 1.00 1.43 H new ATOM 507 N ASP A 32 -3.297 -4.428 -10.349 1.00 0.50 N ATOM 508 CA ASP A 32 -3.006 -5.689 -10.960 1.00 0.60 C ATOM 509 C ASP A 32 -3.490 -6.943 -10.318 1.00 0.65 C ATOM 510 O ASP A 32 -4.068 -7.841 -10.930 1.00 0.81 O ATOM 511 CB ASP A 32 -1.498 -5.854 -11.214 1.00 0.67 C ATOM 512 CG ASP A 32 -1.044 -6.734 -12.370 1.00 0.91 C ATOM 513 OD1 ASP A 32 -1.144 -6.268 -13.536 1.00 1.55 O ATOM 514 OD2 ASP A 32 -0.506 -7.833 -12.066 1.00 1.51 O ATOM 0 H ASP A 32 -2.478 -3.831 -10.234 1.00 0.50 H new ATOM 0 HA ASP A 32 -3.600 -5.600 -11.870 1.00 0.60 H new ATOM 0 HB2 ASP A 32 -1.078 -4.860 -11.370 1.00 0.67 H new ATOM 0 HB3 ASP A 32 -1.050 -6.249 -10.302 1.00 0.67 H new ATOM 519 N LYS A 33 -3.279 -7.040 -8.994 1.00 0.62 N ATOM 520 CA LYS A 33 -3.621 -8.174 -8.192 1.00 0.73 C ATOM 521 C LYS A 33 -5.066 -8.179 -7.831 1.00 0.69 C ATOM 522 O LYS A 33 -5.734 -9.192 -8.028 1.00 0.83 O ATOM 523 CB LYS A 33 -2.786 -8.083 -6.903 1.00 0.85 C ATOM 524 CG LYS A 33 -1.267 -7.976 -7.059 1.00 1.31 C ATOM 525 CD LYS A 33 -0.631 -9.284 -7.530 1.00 1.71 C ATOM 526 CE LYS A 33 0.885 -9.228 -7.331 1.00 2.26 C ATOM 527 NZ LYS A 33 1.527 -10.285 -8.144 1.00 2.62 N ATOM 0 H LYS A 33 -2.848 -6.289 -8.455 1.00 0.62 H new ATOM 0 HA LYS A 33 -3.418 -9.087 -8.751 1.00 0.73 H new ATOM 0 HB2 LYS A 33 -3.129 -7.216 -6.339 1.00 0.85 H new ATOM 0 HB3 LYS A 33 -3.002 -8.963 -6.298 1.00 0.85 H new ATOM 0 HG2 LYS A 33 -1.033 -7.185 -7.772 1.00 1.31 H new ATOM 0 HG3 LYS A 33 -0.827 -7.685 -6.105 1.00 1.31 H new ATOM 0 HD2 LYS A 33 -1.049 -10.123 -6.973 1.00 1.71 H new ATOM 0 HD3 LYS A 33 -0.862 -9.453 -8.582 1.00 1.71 H new ATOM 0 HE2 LYS A 33 1.265 -8.249 -7.622 1.00 2.26 H new ATOM 0 HE3 LYS A 33 1.130 -9.365 -6.278 1.00 2.26 H new ATOM 0 HZ1 LYS A 33 2.558 -10.248 -8.010 1.00 2.62 H new ATOM 0 HZ2 LYS A 33 1.172 -11.216 -7.846 1.00 2.62 H new ATOM 0 HZ3 LYS A 33 1.303 -10.135 -9.148 1.00 2.62 H new ATOM 541 N GLU A 34 -5.641 -7.044 -7.393 1.00 0.63 N ATOM 542 CA GLU A 34 -6.927 -6.995 -6.772 1.00 0.67 C ATOM 543 C GLU A 34 -7.908 -6.534 -7.795 1.00 0.69 C ATOM 544 O GLU A 34 -8.999 -7.086 -7.920 1.00 0.95 O ATOM 545 CB GLU A 34 -6.949 -6.102 -5.520 1.00 0.73 C ATOM 546 CG GLU A 34 -6.184 -6.695 -4.334 1.00 0.83 C ATOM 547 CD GLU A 34 -6.909 -7.900 -3.752 1.00 0.95 C ATOM 548 OE1 GLU A 34 -6.985 -9.018 -4.328 1.00 1.37 O ATOM 549 OE2 GLU A 34 -7.407 -7.739 -2.605 1.00 1.48 O ATOM 0 H GLU A 34 -5.195 -6.130 -7.474 1.00 0.63 H new ATOM 0 HA GLU A 34 -7.192 -7.990 -6.415 1.00 0.67 H new ATOM 0 HB2 GLU A 34 -6.522 -5.131 -5.769 1.00 0.73 H new ATOM 0 HB3 GLU A 34 -7.984 -5.929 -5.225 1.00 0.73 H new ATOM 0 HG2 GLU A 34 -5.185 -6.990 -4.654 1.00 0.83 H new ATOM 0 HG3 GLU A 34 -6.060 -5.935 -3.562 1.00 0.83 H new ATOM 556 N GLY A 35 -7.618 -5.503 -8.609 1.00 0.63 N ATOM 557 CA GLY A 35 -8.534 -5.085 -9.625 1.00 0.68 C ATOM 558 C GLY A 35 -9.478 -4.009 -9.209 1.00 0.76 C ATOM 559 O GLY A 35 -10.439 -3.702 -9.912 1.00 1.12 O ATOM 0 H GLY A 35 -6.755 -4.962 -8.565 1.00 0.63 H new ATOM 0 HA2 GLY A 35 -7.965 -4.737 -10.487 1.00 0.68 H new ATOM 0 HA3 GLY A 35 -9.112 -5.950 -9.952 1.00 0.68 H new ATOM 563 N ILE A 36 -9.145 -3.325 -8.100 1.00 0.70 N ATOM 564 CA ILE A 36 -9.728 -2.186 -7.462 1.00 0.76 C ATOM 565 C ILE A 36 -8.900 -1.042 -7.934 1.00 0.71 C ATOM 566 O ILE A 36 -7.683 -0.988 -7.759 1.00 0.73 O ATOM 567 CB ILE A 36 -9.722 -2.301 -5.966 1.00 0.88 C ATOM 568 CG1 ILE A 36 -10.494 -3.556 -5.521 1.00 0.91 C ATOM 569 CG2 ILE A 36 -10.349 -1.030 -5.367 1.00 1.55 C ATOM 570 CD1 ILE A 36 -10.218 -3.969 -4.076 1.00 1.16 C ATOM 0 H ILE A 36 -8.329 -3.629 -7.569 1.00 0.70 H new ATOM 0 HA ILE A 36 -10.782 -2.072 -7.717 1.00 0.76 H new ATOM 0 HB ILE A 36 -8.697 -2.399 -5.608 1.00 0.88 H new ATOM 0 HG12 ILE A 36 -11.562 -3.375 -5.640 1.00 0.91 H new ATOM 0 HG13 ILE A 36 -10.235 -4.384 -6.181 1.00 0.91 H new ATOM 0 HG21 ILE A 36 -10.350 -1.103 -4.279 1.00 1.55 H new ATOM 0 HG22 ILE A 36 -9.768 -0.159 -5.672 1.00 1.55 H new ATOM 0 HG23 ILE A 36 -11.373 -0.926 -5.725 1.00 1.55 H new ATOM 0 HD11 ILE A 36 -10.797 -4.860 -3.835 1.00 1.16 H new ATOM 0 HD12 ILE A 36 -9.156 -4.183 -3.955 1.00 1.16 H new ATOM 0 HD13 ILE A 36 -10.504 -3.159 -3.405 1.00 1.16 H new ATOM 582 N PRO A 37 -9.370 0.041 -8.480 1.00 0.75 N ATOM 583 CA PRO A 37 -8.564 1.119 -8.970 1.00 0.79 C ATOM 584 C PRO A 37 -7.826 1.864 -7.910 1.00 0.75 C ATOM 585 O PRO A 37 -8.334 1.890 -6.791 1.00 0.75 O ATOM 586 CB PRO A 37 -9.582 1.905 -9.793 1.00 0.95 C ATOM 587 CG PRO A 37 -10.910 1.758 -9.033 1.00 1.02 C ATOM 588 CD PRO A 37 -10.785 0.253 -8.744 1.00 0.85 C ATOM 0 HA PRO A 37 -7.707 0.813 -9.570 1.00 0.79 H new ATOM 0 HB2 PRO A 37 -9.293 2.952 -9.882 1.00 0.95 H new ATOM 0 HB3 PRO A 37 -9.661 1.509 -10.805 1.00 0.95 H new ATOM 0 HG2 PRO A 37 -10.960 2.367 -8.131 1.00 1.02 H new ATOM 0 HG3 PRO A 37 -11.782 2.010 -9.636 1.00 1.02 H new ATOM 0 HD2 PRO A 37 -11.395 -0.037 -7.888 1.00 0.85 H new ATOM 0 HD3 PRO A 37 -11.122 -0.342 -9.593 1.00 0.85 H new ATOM 596 N PRO A 38 -6.696 2.477 -8.098 1.00 0.81 N ATOM 597 CA PRO A 38 -5.904 2.999 -7.023 1.00 0.85 C ATOM 598 C PRO A 38 -6.489 4.239 -6.441 1.00 0.89 C ATOM 599 O PRO A 38 -6.134 4.575 -5.312 1.00 0.99 O ATOM 600 CB PRO A 38 -4.630 3.482 -7.713 1.00 1.01 C ATOM 601 CG PRO A 38 -4.972 3.630 -9.204 1.00 1.25 C ATOM 602 CD PRO A 38 -5.963 2.465 -9.355 1.00 0.98 C ATOM 0 HA PRO A 38 -5.797 2.245 -6.243 1.00 0.85 H new ATOM 0 HB2 PRO A 38 -4.298 4.432 -7.295 1.00 1.01 H new ATOM 0 HB3 PRO A 38 -3.817 2.770 -7.570 1.00 1.01 H new ATOM 0 HG2 PRO A 38 -5.422 4.595 -9.437 1.00 1.25 H new ATOM 0 HG3 PRO A 38 -4.098 3.522 -9.847 1.00 1.25 H new ATOM 0 HD2 PRO A 38 -6.626 2.610 -10.208 1.00 0.98 H new ATOM 0 HD3 PRO A 38 -5.448 1.517 -9.510 1.00 0.98 H new ATOM 610 N ASP A 39 -7.387 4.963 -7.133 1.00 0.96 N ATOM 611 CA ASP A 39 -8.162 6.009 -6.542 1.00 1.11 C ATOM 612 C ASP A 39 -8.991 5.572 -5.384 1.00 1.00 C ATOM 613 O ASP A 39 -9.133 6.324 -4.422 1.00 1.14 O ATOM 614 CB ASP A 39 -8.949 6.610 -7.720 1.00 1.39 C ATOM 615 CG ASP A 39 -9.636 7.940 -7.448 1.00 1.73 C ATOM 616 OD1 ASP A 39 -8.893 8.956 -7.488 1.00 2.25 O ATOM 617 OD2 ASP A 39 -10.868 8.015 -7.192 1.00 2.23 O ATOM 0 H ASP A 39 -7.579 4.818 -8.124 1.00 0.96 H new ATOM 0 HA ASP A 39 -7.537 6.763 -6.065 1.00 1.11 H new ATOM 0 HB2 ASP A 39 -8.266 6.740 -8.560 1.00 1.39 H new ATOM 0 HB3 ASP A 39 -9.705 5.889 -8.033 1.00 1.39 H new ATOM 622 N GLN A 40 -9.483 4.324 -5.289 1.00 0.87 N ATOM 623 CA GLN A 40 -10.267 3.778 -4.224 1.00 0.84 C ATOM 624 C GLN A 40 -9.452 3.431 -3.026 1.00 0.67 C ATOM 625 O GLN A 40 -9.915 3.481 -1.887 1.00 0.80 O ATOM 626 CB GLN A 40 -11.211 2.710 -4.803 1.00 0.95 C ATOM 627 CG GLN A 40 -12.429 2.374 -3.942 1.00 1.32 C ATOM 628 CD GLN A 40 -13.243 1.243 -4.554 1.00 1.48 C ATOM 629 OE1 GLN A 40 -13.337 1.356 -5.906 1.00 1.70 O flip ATOM 630 NE2 GLN A 40 -13.591 0.235 -3.941 1.00 2.02 N flip ATOM 0 H GLN A 40 -9.316 3.637 -6.024 1.00 0.87 H new ATOM 0 HA GLN A 40 -10.928 4.527 -3.789 1.00 0.84 H new ATOM 0 HB2 GLN A 40 -11.559 3.048 -5.779 1.00 0.95 H new ATOM 0 HB3 GLN A 40 -10.640 1.796 -4.967 1.00 0.95 H new ATOM 0 HG2 GLN A 40 -12.103 2.090 -2.941 1.00 1.32 H new ATOM 0 HG3 GLN A 40 -13.056 3.259 -3.834 1.00 1.32 H new ATOM 0 HE21 GLN A 40 -13.500 0.199 -2.926 1.00 2.02 H new ATOM 0 HE22 GLN A 40 -13.970 -0.565 -4.448 1.00 2.02 H new ATOM 639 N GLN A 41 -8.218 3.012 -3.359 1.00 0.56 N ATOM 640 CA GLN A 41 -7.274 2.479 -2.428 1.00 0.51 C ATOM 641 C GLN A 41 -6.499 3.450 -1.606 1.00 0.49 C ATOM 642 O GLN A 41 -6.249 4.595 -1.977 1.00 0.65 O ATOM 643 CB GLN A 41 -6.241 1.593 -3.144 1.00 0.67 C ATOM 644 CG GLN A 41 -6.852 0.288 -3.658 1.00 0.69 C ATOM 645 CD GLN A 41 -5.703 -0.416 -4.367 1.00 0.56 C ATOM 646 OE1 GLN A 41 -4.745 -0.788 -3.692 1.00 0.66 O ATOM 647 NE2 GLN A 41 -5.798 -0.671 -5.700 1.00 0.61 N ATOM 0 H GLN A 41 -7.864 3.046 -4.315 1.00 0.56 H new ATOM 0 HA GLN A 41 -7.920 1.933 -1.740 1.00 0.51 H new ATOM 0 HB2 GLN A 41 -5.810 2.144 -3.980 1.00 0.67 H new ATOM 0 HB3 GLN A 41 -5.425 1.364 -2.459 1.00 0.67 H new ATOM 0 HG2 GLN A 41 -7.244 -0.316 -2.840 1.00 0.69 H new ATOM 0 HG3 GLN A 41 -7.681 0.479 -4.339 1.00 0.69 H new ATOM 0 HE21 GLN A 41 -6.610 -0.345 -6.225 1.00 0.61 H new ATOM 0 HE22 GLN A 41 -5.058 -1.188 -6.174 1.00 0.61 H new ATOM 656 N ARG A 42 -6.166 3.021 -0.375 1.00 0.47 N ATOM 657 CA ARG A 42 -5.309 3.820 0.444 1.00 0.55 C ATOM 658 C ARG A 42 -4.493 2.875 1.258 1.00 0.46 C ATOM 659 O ARG A 42 -4.962 1.840 1.729 1.00 0.52 O ATOM 660 CB ARG A 42 -6.080 4.745 1.402 1.00 0.73 C ATOM 661 CG ARG A 42 -5.124 5.682 2.141 1.00 1.04 C ATOM 662 CD ARG A 42 -5.753 6.990 2.624 1.00 1.28 C ATOM 663 NE ARG A 42 -6.358 7.775 1.512 1.00 1.69 N ATOM 664 CZ ARG A 42 -5.546 8.357 0.582 1.00 2.19 C ATOM 665 NH1 ARG A 42 -4.191 8.493 0.682 1.00 2.34 N ATOM 666 NH2 ARG A 42 -5.999 8.719 -0.654 1.00 2.78 N ATOM 0 H ARG A 42 -6.480 2.146 0.044 1.00 0.47 H new ATOM 0 HA ARG A 42 -4.709 4.462 -0.202 1.00 0.55 H new ATOM 0 HB2 ARG A 42 -6.809 5.330 0.841 1.00 0.73 H new ATOM 0 HB3 ARG A 42 -6.638 4.146 2.122 1.00 0.73 H new ATOM 0 HG2 ARG A 42 -4.713 5.154 3.001 1.00 1.04 H new ATOM 0 HG3 ARG A 42 -4.288 5.919 1.483 1.00 1.04 H new ATOM 0 HD2 ARG A 42 -6.519 6.769 3.367 1.00 1.28 H new ATOM 0 HD3 ARG A 42 -4.993 7.594 3.120 1.00 1.28 H new ATOM 0 HE ARG A 42 -7.371 7.877 1.446 1.00 1.69 H new ATOM 0 HH11 ARG A 42 -3.703 8.143 1.507 1.00 2.34 H new ATOM 0 HH12 ARG A 42 -3.667 8.944 -0.068 1.00 2.34 H new ATOM 0 HH21 ARG A 42 -6.973 8.557 -0.908 1.00 2.78 H new ATOM 0 HH22 ARG A 42 -5.363 9.152 -1.324 1.00 2.78 H new ATOM 680 N LEU A 43 -3.187 3.109 1.475 1.00 0.46 N ATOM 681 CA LEU A 43 -2.310 2.256 2.215 1.00 0.42 C ATOM 682 C LEU A 43 -2.035 2.856 3.551 1.00 0.43 C ATOM 683 O LEU A 43 -1.906 4.068 3.711 1.00 0.55 O ATOM 684 CB LEU A 43 -0.924 2.128 1.560 1.00 0.55 C ATOM 685 CG LEU A 43 -1.025 1.355 0.235 1.00 0.65 C ATOM 686 CD1 LEU A 43 0.269 1.531 -0.576 1.00 1.17 C ATOM 687 CD2 LEU A 43 -1.418 -0.114 0.465 1.00 1.12 C ATOM 0 H LEU A 43 -2.717 3.939 1.114 1.00 0.46 H new ATOM 0 HA LEU A 43 -2.809 1.288 2.264 1.00 0.42 H new ATOM 0 HB2 LEU A 43 -0.508 3.119 1.379 1.00 0.55 H new ATOM 0 HB3 LEU A 43 -0.241 1.614 2.237 1.00 0.55 H new ATOM 0 HG LEU A 43 -1.833 1.774 -0.365 1.00 0.65 H new ATOM 0 HD11 LEU A 43 0.189 0.980 -1.513 1.00 1.17 H new ATOM 0 HD12 LEU A 43 0.424 2.589 -0.789 1.00 1.17 H new ATOM 0 HD13 LEU A 43 1.113 1.149 -0.002 1.00 1.17 H new ATOM 0 HD21 LEU A 43 -1.480 -0.629 -0.494 1.00 1.12 H new ATOM 0 HD22 LEU A 43 -0.667 -0.598 1.089 1.00 1.12 H new ATOM 0 HD23 LEU A 43 -2.387 -0.158 0.963 1.00 1.12 H new ATOM 699 N ILE A 44 -1.889 1.997 4.576 1.00 0.42 N ATOM 700 CA ILE A 44 -1.655 2.349 5.943 1.00 0.46 C ATOM 701 C ILE A 44 -0.350 1.724 6.296 1.00 0.42 C ATOM 702 O ILE A 44 -0.054 0.570 5.991 1.00 0.53 O ATOM 703 CB ILE A 44 -2.746 1.773 6.795 1.00 0.58 C ATOM 704 CG1 ILE A 44 -4.126 2.161 6.237 1.00 1.05 C ATOM 705 CG2 ILE A 44 -2.720 2.204 8.271 1.00 1.38 C ATOM 706 CD1 ILE A 44 -4.413 3.654 6.083 1.00 1.27 C ATOM 0 H ILE A 44 -1.938 0.987 4.439 1.00 0.42 H new ATOM 0 HA ILE A 44 -1.640 3.428 6.097 1.00 0.46 H new ATOM 0 HB ILE A 44 -2.567 0.698 6.761 1.00 0.58 H new ATOM 0 HG12 ILE A 44 -4.242 1.691 5.261 1.00 1.05 H new ATOM 0 HG13 ILE A 44 -4.888 1.734 6.889 1.00 1.05 H new ATOM 0 HG21 ILE A 44 -3.548 1.734 8.802 1.00 1.38 H new ATOM 0 HG22 ILE A 44 -1.778 1.896 8.724 1.00 1.38 H new ATOM 0 HG23 ILE A 44 -2.816 3.288 8.335 1.00 1.38 H new ATOM 0 HD11 ILE A 44 -5.417 3.792 5.681 1.00 1.27 H new ATOM 0 HD12 ILE A 44 -4.342 4.140 7.056 1.00 1.27 H new ATOM 0 HD13 ILE A 44 -3.686 4.096 5.402 1.00 1.27 H new ATOM 718 N PHE A 45 0.475 2.446 7.075 1.00 0.42 N ATOM 719 CA PHE A 45 1.661 1.870 7.629 1.00 0.46 C ATOM 720 C PHE A 45 1.960 2.474 8.957 1.00 0.68 C ATOM 721 O PHE A 45 1.979 3.699 9.069 1.00 1.50 O ATOM 722 CB PHE A 45 2.798 1.868 6.592 1.00 0.56 C ATOM 723 CG PHE A 45 4.150 1.495 7.096 1.00 0.64 C ATOM 724 CD1 PHE A 45 4.556 0.182 7.054 1.00 1.08 C ATOM 725 CD2 PHE A 45 5.039 2.444 7.543 1.00 1.19 C ATOM 726 CE1 PHE A 45 5.714 -0.223 7.674 1.00 1.20 C ATOM 727 CE2 PHE A 45 6.228 2.039 8.101 1.00 1.33 C ATOM 728 CZ PHE A 45 6.589 0.714 8.173 1.00 1.02 C ATOM 0 H PHE A 45 0.322 3.424 7.321 1.00 0.42 H new ATOM 0 HA PHE A 45 1.516 0.813 7.851 1.00 0.46 H new ATOM 0 HB2 PHE A 45 2.529 1.179 5.791 1.00 0.56 H new ATOM 0 HB3 PHE A 45 2.860 2.862 6.150 1.00 0.56 H new ATOM 0 HD1 PHE A 45 3.955 -0.543 6.525 1.00 1.08 H new ATOM 0 HD2 PHE A 45 4.806 3.495 7.457 1.00 1.19 H new ATOM 0 HE1 PHE A 45 5.937 -1.275 7.769 1.00 1.20 H new ATOM 0 HE2 PHE A 45 6.901 2.786 8.496 1.00 1.33 H new ATOM 0 HZ PHE A 45 7.532 0.418 8.609 1.00 1.02 H new ATOM 738 N ALA A 46 2.306 1.656 9.967 1.00 0.81 N ATOM 739 CA ALA A 46 2.589 1.950 11.338 1.00 0.96 C ATOM 740 C ALA A 46 1.548 2.711 12.084 1.00 0.97 C ATOM 741 O ALA A 46 1.757 3.081 13.239 1.00 1.21 O ATOM 742 CB ALA A 46 3.902 2.752 11.339 1.00 1.20 C ATOM 0 H ALA A 46 2.398 0.655 9.793 1.00 0.81 H new ATOM 0 HA ALA A 46 2.639 0.997 11.865 1.00 0.96 H new ATOM 0 HB1 ALA A 46 4.172 3.007 12.364 1.00 1.20 H new ATOM 0 HB2 ALA A 46 4.695 2.152 10.894 1.00 1.20 H new ATOM 0 HB3 ALA A 46 3.770 3.666 10.760 1.00 1.20 H new ATOM 748 N GLY A 47 0.344 2.943 11.533 1.00 0.99 N ATOM 749 CA GLY A 47 -0.747 3.729 12.020 1.00 1.10 C ATOM 750 C GLY A 47 -1.075 4.899 11.158 1.00 1.03 C ATOM 751 O GLY A 47 -2.207 5.369 11.270 1.00 1.30 O ATOM 0 H GLY A 47 0.110 2.525 10.633 1.00 0.99 H new ATOM 0 HA2 GLY A 47 -1.629 3.095 12.107 1.00 1.10 H new ATOM 0 HA3 GLY A 47 -0.509 4.083 13.023 1.00 1.10 H new ATOM 755 N LYS A 48 -0.146 5.464 10.368 1.00 0.98 N ATOM 756 CA LYS A 48 -0.394 6.574 9.501 1.00 1.05 C ATOM 757 C LYS A 48 -1.059 6.135 8.243 1.00 0.84 C ATOM 758 O LYS A 48 -0.858 5.024 7.753 1.00 0.81 O ATOM 759 CB LYS A 48 0.871 7.359 9.114 1.00 1.42 C ATOM 760 CG LYS A 48 1.646 7.950 10.295 1.00 1.61 C ATOM 761 CD LYS A 48 2.999 8.435 9.767 1.00 1.87 C ATOM 762 CE LYS A 48 3.950 9.012 10.815 1.00 2.22 C ATOM 763 NZ LYS A 48 3.468 10.368 11.162 1.00 2.55 N ATOM 0 H LYS A 48 0.818 5.134 10.331 1.00 0.98 H new ATOM 0 HA LYS A 48 -1.041 7.234 10.078 1.00 1.05 H new ATOM 0 HB2 LYS A 48 1.535 6.699 8.556 1.00 1.42 H new ATOM 0 HB3 LYS A 48 0.588 8.169 8.442 1.00 1.42 H new ATOM 0 HG2 LYS A 48 1.092 8.775 10.742 1.00 1.61 H new ATOM 0 HG3 LYS A 48 1.786 7.201 11.074 1.00 1.61 H new ATOM 0 HD2 LYS A 48 3.496 7.600 9.272 1.00 1.87 H new ATOM 0 HD3 LYS A 48 2.820 9.196 9.007 1.00 1.87 H new ATOM 0 HE2 LYS A 48 3.974 8.377 11.700 1.00 2.22 H new ATOM 0 HE3 LYS A 48 4.967 9.056 10.426 1.00 2.22 H new ATOM 0 HZ1 LYS A 48 4.097 10.788 11.876 1.00 2.55 H new ATOM 0 HZ2 LYS A 48 3.465 10.964 10.310 1.00 2.55 H new ATOM 0 HZ3 LYS A 48 2.503 10.306 11.545 1.00 2.55 H new ATOM 777 N GLN A 49 -1.921 7.042 7.748 1.00 0.84 N ATOM 778 CA GLN A 49 -2.542 6.877 6.471 1.00 0.80 C ATOM 779 C GLN A 49 -1.552 7.542 5.578 1.00 0.72 C ATOM 780 O GLN A 49 -1.183 8.695 5.793 1.00 0.83 O ATOM 781 CB GLN A 49 -3.855 7.676 6.453 1.00 1.03 C ATOM 782 CG GLN A 49 -4.942 7.223 7.429 1.00 1.67 C ATOM 783 CD GLN A 49 -6.077 8.196 7.715 1.00 1.92 C ATOM 784 OE1 GLN A 49 -7.216 7.804 7.463 1.00 2.24 O ATOM 785 NE2 GLN A 49 -5.760 9.436 8.173 1.00 2.48 N ATOM 0 H GLN A 49 -2.189 7.896 8.237 1.00 0.84 H new ATOM 0 HA GLN A 49 -2.775 5.847 6.202 1.00 0.80 H new ATOM 0 HB2 GLN A 49 -3.622 8.720 6.662 1.00 1.03 H new ATOM 0 HB3 GLN A 49 -4.265 7.637 5.444 1.00 1.03 H new ATOM 0 HG2 GLN A 49 -5.378 6.301 7.044 1.00 1.67 H new ATOM 0 HG3 GLN A 49 -4.463 6.977 8.376 1.00 1.67 H new ATOM 0 HE21 GLN A 49 -4.786 9.678 8.357 1.00 2.48 H new ATOM 0 HE22 GLN A 49 -6.496 10.124 8.333 1.00 2.48 H new ATOM 794 N LEU A 50 -1.054 6.801 4.572 1.00 0.69 N ATOM 795 CA LEU A 50 0.018 7.236 3.730 1.00 0.66 C ATOM 796 C LEU A 50 -0.618 8.043 2.652 1.00 0.72 C ATOM 797 O LEU A 50 -1.623 7.633 2.071 1.00 0.90 O ATOM 798 CB LEU A 50 0.738 6.059 3.049 1.00 0.65 C ATOM 799 CG LEU A 50 1.460 5.102 4.013 1.00 0.64 C ATOM 800 CD1 LEU A 50 2.481 4.221 3.276 1.00 0.77 C ATOM 801 CD2 LEU A 50 2.254 5.774 5.145 1.00 0.74 C ATOM 0 H LEU A 50 -1.407 5.873 4.337 1.00 0.69 H new ATOM 0 HA LEU A 50 0.750 7.780 4.327 1.00 0.66 H new ATOM 0 HB2 LEU A 50 0.009 5.490 2.472 1.00 0.65 H new ATOM 0 HB3 LEU A 50 1.465 6.456 2.341 1.00 0.65 H new ATOM 0 HG LEU A 50 0.633 4.537 4.443 1.00 0.64 H new ATOM 0 HD11 LEU A 50 2.971 3.558 3.989 1.00 0.77 H new ATOM 0 HD12 LEU A 50 1.969 3.626 2.520 1.00 0.77 H new ATOM 0 HD13 LEU A 50 3.228 4.853 2.796 1.00 0.77 H new ATOM 0 HD21 LEU A 50 2.722 5.009 5.765 1.00 0.74 H new ATOM 0 HD22 LEU A 50 3.024 6.417 4.718 1.00 0.74 H new ATOM 0 HD23 LEU A 50 1.579 6.373 5.757 1.00 0.74 H new ATOM 813 N GLU A 51 0.112 9.085 2.217 1.00 0.70 N ATOM 814 CA GLU A 51 -0.253 9.909 1.106 1.00 0.76 C ATOM 815 C GLU A 51 0.041 9.349 -0.244 1.00 0.77 C ATOM 816 O GLU A 51 0.988 8.587 -0.430 1.00 1.23 O ATOM 817 CB GLU A 51 0.443 11.277 1.205 1.00 0.88 C ATOM 818 CG GLU A 51 0.299 12.048 2.518 1.00 1.35 C ATOM 819 CD GLU A 51 -0.621 13.257 2.415 1.00 1.46 C ATOM 820 OE1 GLU A 51 -0.316 14.271 1.734 1.00 1.94 O ATOM 821 OE2 GLU A 51 -1.689 13.276 3.082 1.00 1.89 O ATOM 0 H GLU A 51 0.990 9.365 2.655 1.00 0.70 H new ATOM 0 HA GLU A 51 -1.338 9.984 1.183 1.00 0.76 H new ATOM 0 HB2 GLU A 51 1.506 11.128 1.017 1.00 0.88 H new ATOM 0 HB3 GLU A 51 0.062 11.907 0.401 1.00 0.88 H new ATOM 0 HG2 GLU A 51 -0.083 11.375 3.285 1.00 1.35 H new ATOM 0 HG3 GLU A 51 1.285 12.378 2.846 1.00 1.35 H new ATOM 828 N ASP A 52 -0.661 9.739 -1.322 1.00 0.66 N ATOM 829 CA ASP A 52 -0.507 9.074 -2.579 1.00 0.65 C ATOM 830 C ASP A 52 0.639 9.483 -3.441 1.00 0.60 C ATOM 831 O ASP A 52 1.451 8.713 -3.949 1.00 0.62 O ATOM 832 CB ASP A 52 -1.845 9.161 -3.330 1.00 0.81 C ATOM 833 CG ASP A 52 -3.104 8.806 -2.551 1.00 0.95 C ATOM 834 OD1 ASP A 52 -3.102 7.758 -1.853 1.00 1.56 O ATOM 835 OD2 ASP A 52 -4.116 9.556 -2.520 1.00 1.44 O ATOM 0 H ASP A 52 -1.330 10.509 -1.325 1.00 0.66 H new ATOM 0 HA ASP A 52 -0.236 8.046 -2.336 1.00 0.65 H new ATOM 0 HB2 ASP A 52 -1.956 10.178 -3.706 1.00 0.81 H new ATOM 0 HB3 ASP A 52 -1.788 8.504 -4.198 1.00 0.81 H new ATOM 840 N GLY A 53 0.857 10.794 -3.640 1.00 0.68 N ATOM 841 CA GLY A 53 1.932 11.334 -4.413 1.00 0.73 C ATOM 842 C GLY A 53 3.093 11.696 -3.553 1.00 0.72 C ATOM 843 O GLY A 53 3.471 12.862 -3.449 1.00 0.97 O ATOM 0 H GLY A 53 0.254 11.514 -3.242 1.00 0.68 H new ATOM 0 HA2 GLY A 53 2.245 10.606 -5.162 1.00 0.73 H new ATOM 0 HA3 GLY A 53 1.587 12.217 -4.951 1.00 0.73 H new ATOM 847 N ARG A 54 3.620 10.713 -2.801 1.00 0.64 N ATOM 848 CA ARG A 54 4.827 10.806 -2.040 1.00 0.63 C ATOM 849 C ARG A 54 5.541 9.516 -2.252 1.00 0.59 C ATOM 850 O ARG A 54 4.997 8.531 -2.749 1.00 0.62 O ATOM 851 CB ARG A 54 4.468 11.195 -0.596 1.00 0.69 C ATOM 852 CG ARG A 54 5.563 11.714 0.339 1.00 0.82 C ATOM 853 CD ARG A 54 5.021 12.400 1.594 1.00 1.18 C ATOM 854 NE ARG A 54 6.225 13.022 2.212 1.00 1.50 N ATOM 855 CZ ARG A 54 6.575 14.340 2.138 1.00 2.00 C ATOM 856 NH1 ARG A 54 5.661 15.279 1.754 1.00 2.48 N ATOM 857 NH2 ARG A 54 7.837 14.734 2.476 1.00 2.49 N ATOM 0 H ARG A 54 3.176 9.798 -2.720 1.00 0.64 H new ATOM 0 HA ARG A 54 5.519 11.591 -2.346 1.00 0.63 H new ATOM 0 HB2 ARG A 54 3.693 11.959 -0.647 1.00 0.69 H new ATOM 0 HB3 ARG A 54 4.022 10.320 -0.123 1.00 0.69 H new ATOM 0 HG2 ARG A 54 6.200 10.881 0.637 1.00 0.82 H new ATOM 0 HG3 ARG A 54 6.192 12.417 -0.207 1.00 0.82 H new ATOM 0 HD2 ARG A 54 4.268 13.148 1.346 1.00 1.18 H new ATOM 0 HD3 ARG A 54 4.550 11.685 2.268 1.00 1.18 H new ATOM 0 HE ARG A 54 6.845 12.407 2.739 1.00 1.50 H new ATOM 0 HH11 ARG A 54 4.709 14.998 1.520 1.00 2.48 H new ATOM 0 HH12 ARG A 54 5.930 16.261 1.701 1.00 2.48 H new ATOM 0 HH21 ARG A 54 8.521 14.044 2.785 1.00 2.49 H new ATOM 0 HH22 ARG A 54 8.096 15.719 2.420 1.00 2.49 H new ATOM 871 N THR A 55 6.839 9.510 -1.899 1.00 0.63 N ATOM 872 CA THR A 55 7.608 8.307 -1.961 1.00 0.61 C ATOM 873 C THR A 55 7.848 7.604 -0.669 1.00 0.59 C ATOM 874 O THR A 55 7.790 8.172 0.420 1.00 0.64 O ATOM 875 CB THR A 55 8.974 8.450 -2.564 1.00 0.68 C ATOM 876 OG1 THR A 55 9.887 9.151 -1.732 1.00 0.75 O ATOM 877 CG2 THR A 55 9.015 9.186 -3.913 1.00 0.76 C ATOM 0 H THR A 55 7.352 10.330 -1.574 1.00 0.63 H new ATOM 0 HA THR A 55 6.941 7.725 -2.597 1.00 0.61 H new ATOM 0 HB THR A 55 9.261 7.407 -2.695 1.00 0.68 H new ATOM 0 HG1 THR A 55 10.758 9.210 -2.178 1.00 0.75 H new ATOM 0 HG21 THR A 55 10.044 9.239 -4.267 1.00 0.76 H new ATOM 0 HG22 THR A 55 8.408 8.647 -4.640 1.00 0.76 H new ATOM 0 HG23 THR A 55 8.622 10.195 -3.789 1.00 0.76 H new ATOM 885 N LEU A 56 8.054 6.283 -0.821 1.00 0.58 N ATOM 886 CA LEU A 56 8.353 5.299 0.172 1.00 0.59 C ATOM 887 C LEU A 56 9.520 5.642 1.033 1.00 0.64 C ATOM 888 O LEU A 56 9.546 5.630 2.262 1.00 0.70 O ATOM 889 CB LEU A 56 8.620 3.960 -0.536 1.00 0.60 C ATOM 890 CG LEU A 56 7.440 3.428 -1.368 1.00 0.63 C ATOM 891 CD1 LEU A 56 7.826 2.546 -2.567 1.00 1.05 C ATOM 892 CD2 LEU A 56 6.387 2.811 -0.431 1.00 1.03 C ATOM 0 H LEU A 56 8.004 5.861 -1.748 1.00 0.58 H new ATOM 0 HA LEU A 56 7.491 5.244 0.837 1.00 0.59 H new ATOM 0 HB2 LEU A 56 9.485 4.076 -1.189 1.00 0.60 H new ATOM 0 HB3 LEU A 56 8.884 3.214 0.214 1.00 0.60 H new ATOM 0 HG LEU A 56 6.987 4.282 -1.871 1.00 0.63 H new ATOM 0 HD11 LEU A 56 6.924 2.223 -3.086 1.00 1.05 H new ATOM 0 HD12 LEU A 56 8.454 3.117 -3.251 1.00 1.05 H new ATOM 0 HD13 LEU A 56 8.374 1.672 -2.214 1.00 1.05 H new ATOM 0 HD21 LEU A 56 5.551 2.434 -1.021 1.00 1.03 H new ATOM 0 HD22 LEU A 56 6.835 1.990 0.129 1.00 1.03 H new ATOM 0 HD23 LEU A 56 6.028 3.571 0.263 1.00 1.03 H new ATOM 904 N SER A 57 10.640 6.071 0.422 1.00 0.68 N ATOM 905 CA SER A 57 11.737 6.524 1.220 1.00 0.75 C ATOM 906 C SER A 57 11.573 7.688 2.135 1.00 0.76 C ATOM 907 O SER A 57 12.235 7.626 3.170 1.00 0.84 O ATOM 908 CB SER A 57 12.907 6.816 0.268 1.00 0.84 C ATOM 909 OG SER A 57 12.798 7.922 -0.616 1.00 1.19 O ATOM 0 H SER A 57 10.785 6.105 -0.587 1.00 0.68 H new ATOM 0 HA SER A 57 11.882 5.705 1.925 1.00 0.75 H new ATOM 0 HB2 SER A 57 13.800 6.963 0.875 1.00 0.84 H new ATOM 0 HB3 SER A 57 13.075 5.924 -0.335 1.00 0.84 H new ATOM 0 HG SER A 57 13.611 7.989 -1.159 1.00 1.19 H new ATOM 915 N ASP A 58 10.647 8.646 1.948 1.00 0.75 N ATOM 916 CA ASP A 58 10.351 9.703 2.865 1.00 0.78 C ATOM 917 C ASP A 58 9.751 9.261 4.156 1.00 0.77 C ATOM 918 O ASP A 58 9.997 9.844 5.211 1.00 0.86 O ATOM 919 CB ASP A 58 9.458 10.715 2.129 1.00 0.83 C ATOM 920 CG ASP A 58 9.438 12.037 2.883 1.00 1.23 C ATOM 921 OD1 ASP A 58 10.381 12.866 2.772 1.00 1.90 O ATOM 922 OD2 ASP A 58 8.408 12.215 3.587 1.00 1.86 O ATOM 0 H ASP A 58 10.071 8.684 1.107 1.00 0.75 H new ATOM 0 HA ASP A 58 11.292 10.160 3.172 1.00 0.78 H new ATOM 0 HB2 ASP A 58 9.829 10.870 1.116 1.00 0.83 H new ATOM 0 HB3 ASP A 58 8.445 10.322 2.041 1.00 0.83 H new ATOM 927 N TYR A 59 9.003 8.145 4.101 1.00 0.72 N ATOM 928 CA TYR A 59 8.344 7.456 5.167 1.00 0.73 C ATOM 929 C TYR A 59 9.189 6.456 5.876 1.00 0.76 C ATOM 930 O TYR A 59 8.897 5.920 6.944 1.00 0.89 O ATOM 931 CB TYR A 59 7.076 6.735 4.678 1.00 0.73 C ATOM 932 CG TYR A 59 5.897 7.609 4.417 1.00 0.67 C ATOM 933 CD1 TYR A 59 5.204 8.141 5.480 1.00 0.74 C ATOM 934 CD2 TYR A 59 5.448 7.932 3.158 1.00 0.67 C ATOM 935 CE1 TYR A 59 4.131 8.986 5.323 1.00 0.77 C ATOM 936 CE2 TYR A 59 4.366 8.750 2.937 1.00 0.70 C ATOM 937 CZ TYR A 59 3.755 9.303 4.038 1.00 0.74 C ATOM 938 OH TYR A 59 2.681 10.212 3.928 1.00 0.86 O ATOM 0 H TYR A 59 8.844 7.676 3.209 1.00 0.72 H new ATOM 0 HA TYR A 59 8.098 8.249 5.874 1.00 0.73 H new ATOM 0 HB2 TYR A 59 7.317 6.197 3.761 1.00 0.73 H new ATOM 0 HB3 TYR A 59 6.795 5.989 5.421 1.00 0.73 H new ATOM 0 HD1 TYR A 59 5.517 7.884 6.481 1.00 0.74 H new ATOM 0 HD2 TYR A 59 5.969 7.524 2.304 1.00 0.67 H new ATOM 0 HE1 TYR A 59 3.603 9.386 6.176 1.00 0.77 H new ATOM 0 HE2 TYR A 59 4.009 8.951 1.938 1.00 0.70 H new ATOM 0 HH TYR A 59 2.627 10.545 3.008 1.00 0.86 H new ATOM 948 N ASN A 60 10.335 6.170 5.232 1.00 0.74 N ATOM 949 CA ASN A 60 11.161 5.131 5.763 1.00 0.79 C ATOM 950 C ASN A 60 10.563 3.768 5.695 1.00 0.75 C ATOM 951 O ASN A 60 10.672 3.012 6.659 1.00 0.86 O ATOM 952 CB ASN A 60 11.711 5.428 7.169 1.00 0.95 C ATOM 953 CG ASN A 60 12.525 6.708 7.044 1.00 1.25 C ATOM 954 OD1 ASN A 60 11.774 7.836 7.167 1.00 1.84 O flip ATOM 955 ND2 ASN A 60 13.750 6.637 6.965 1.00 1.83 N flip ATOM 0 H ASN A 60 10.677 6.630 4.388 1.00 0.74 H new ATOM 0 HA ASN A 60 12.013 5.124 5.083 1.00 0.79 H new ATOM 0 HB2 ASN A 60 10.900 5.551 7.887 1.00 0.95 H new ATOM 0 HB3 ASN A 60 12.331 4.606 7.526 1.00 0.95 H new ATOM 0 HD21 ASN A 60 14.203 5.728 6.875 1.00 1.83 H new ATOM 0 HD22 ASN A 60 14.313 7.487 6.989 1.00 1.83 H new ATOM 962 N ILE A 61 9.939 3.272 4.612 1.00 0.67 N ATOM 963 CA ILE A 61 9.343 1.988 4.406 1.00 0.65 C ATOM 964 C ILE A 61 10.281 1.095 3.671 1.00 0.66 C ATOM 965 O ILE A 61 10.707 1.215 2.523 1.00 0.75 O ATOM 966 CB ILE A 61 8.053 2.055 3.644 1.00 0.63 C ATOM 967 CG1 ILE A 61 7.073 2.889 4.488 1.00 0.70 C ATOM 968 CG2 ILE A 61 7.519 0.642 3.358 1.00 0.72 C ATOM 969 CD1 ILE A 61 5.792 3.319 3.774 1.00 0.82 C ATOM 0 H ILE A 61 9.842 3.849 3.776 1.00 0.67 H new ATOM 0 HA ILE A 61 9.127 1.592 5.398 1.00 0.65 H new ATOM 0 HB ILE A 61 8.192 2.526 2.671 1.00 0.63 H new ATOM 0 HG12 ILE A 61 6.800 2.312 5.372 1.00 0.70 H new ATOM 0 HG13 ILE A 61 7.591 3.782 4.838 1.00 0.70 H new ATOM 0 HG21 ILE A 61 6.583 0.712 2.804 1.00 0.72 H new ATOM 0 HG22 ILE A 61 8.250 0.090 2.767 1.00 0.72 H new ATOM 0 HG23 ILE A 61 7.346 0.121 4.300 1.00 0.72 H new ATOM 0 HD11 ILE A 61 5.172 3.900 4.457 1.00 0.82 H new ATOM 0 HD12 ILE A 61 6.046 3.928 2.906 1.00 0.82 H new ATOM 0 HD13 ILE A 61 5.243 2.436 3.449 1.00 0.82 H new ATOM 981 N GLN A 62 10.794 0.163 4.494 1.00 0.67 N ATOM 982 CA GLN A 62 11.857 -0.737 4.175 1.00 0.70 C ATOM 983 C GLN A 62 11.461 -2.037 3.563 1.00 0.62 C ATOM 984 O GLN A 62 10.284 -2.394 3.592 1.00 0.64 O ATOM 985 CB GLN A 62 12.714 -1.015 5.422 1.00 0.85 C ATOM 986 CG GLN A 62 13.245 0.322 5.943 1.00 1.27 C ATOM 987 CD GLN A 62 14.107 0.109 7.178 1.00 1.57 C ATOM 988 OE1 GLN A 62 15.331 0.018 7.267 1.00 2.08 O ATOM 989 NE2 GLN A 62 13.315 -0.138 8.257 1.00 2.16 N ATOM 0 H GLN A 62 10.443 0.031 5.442 1.00 0.67 H new ATOM 0 HA GLN A 62 12.418 -0.212 3.402 1.00 0.70 H new ATOM 0 HB2 GLN A 62 12.120 -1.513 6.188 1.00 0.85 H new ATOM 0 HB3 GLN A 62 13.540 -1.682 5.175 1.00 0.85 H new ATOM 0 HG2 GLN A 62 13.829 0.816 5.166 1.00 1.27 H new ATOM 0 HG3 GLN A 62 12.412 0.982 6.184 1.00 1.27 H new ATOM 0 HE21 GLN A 62 12.301 -0.060 8.174 1.00 2.16 H new ATOM 0 HE22 GLN A 62 13.735 -0.401 9.149 1.00 2.16 H new ATOM 998 N LYS A 63 12.414 -2.858 3.087 1.00 0.64 N ATOM 999 CA LYS A 63 12.235 -4.209 2.653 1.00 0.62 C ATOM 1000 C LYS A 63 11.550 -5.048 3.676 1.00 0.59 C ATOM 1001 O LYS A 63 11.844 -4.966 4.868 1.00 0.66 O ATOM 1002 CB LYS A 63 13.648 -4.789 2.467 1.00 0.74 C ATOM 1003 CG LYS A 63 13.765 -6.232 1.976 1.00 0.89 C ATOM 1004 CD LYS A 63 15.155 -6.713 1.555 1.00 1.11 C ATOM 1005 CE LYS A 63 16.150 -6.956 2.691 1.00 1.47 C ATOM 1006 NZ LYS A 63 15.710 -8.002 3.642 1.00 2.12 N ATOM 0 H LYS A 63 13.383 -2.553 2.999 1.00 0.64 H new ATOM 0 HA LYS A 63 11.627 -4.214 1.748 1.00 0.62 H new ATOM 0 HB2 LYS A 63 14.182 -4.151 1.763 1.00 0.74 H new ATOM 0 HB3 LYS A 63 14.169 -4.716 3.422 1.00 0.74 H new ATOM 0 HG2 LYS A 63 13.405 -6.889 2.767 1.00 0.89 H new ATOM 0 HG3 LYS A 63 13.092 -6.356 1.127 1.00 0.89 H new ATOM 0 HD2 LYS A 63 15.043 -7.640 0.992 1.00 1.11 H new ATOM 0 HD3 LYS A 63 15.583 -5.976 0.875 1.00 1.11 H new ATOM 0 HE2 LYS A 63 17.112 -7.242 2.267 1.00 1.47 H new ATOM 0 HE3 LYS A 63 16.306 -6.024 3.234 1.00 1.47 H new ATOM 0 HZ1 LYS A 63 15.496 -7.567 4.562 1.00 2.12 H new ATOM 0 HZ2 LYS A 63 14.858 -8.470 3.273 1.00 2.12 H new ATOM 0 HZ3 LYS A 63 16.467 -8.705 3.760 1.00 2.12 H new ATOM 1020 N GLU A 64 10.603 -5.894 3.234 1.00 0.57 N ATOM 1021 CA GLU A 64 9.867 -6.790 4.070 1.00 0.58 C ATOM 1022 C GLU A 64 9.094 -6.260 5.229 1.00 0.56 C ATOM 1023 O GLU A 64 9.106 -6.828 6.319 1.00 0.70 O ATOM 1024 CB GLU A 64 10.749 -8.007 4.398 1.00 0.72 C ATOM 1025 CG GLU A 64 11.293 -8.767 3.187 1.00 0.96 C ATOM 1026 CD GLU A 64 12.312 -9.767 3.713 1.00 1.18 C ATOM 1027 OE1 GLU A 64 12.055 -10.729 4.486 1.00 1.71 O ATOM 1028 OE2 GLU A 64 13.482 -9.626 3.268 1.00 1.69 O ATOM 0 H GLU A 64 10.339 -5.956 2.251 1.00 0.57 H new ATOM 0 HA GLU A 64 9.011 -7.078 3.460 1.00 0.58 H new ATOM 0 HB2 GLU A 64 11.591 -7.672 5.004 1.00 0.72 H new ATOM 0 HB3 GLU A 64 10.171 -8.699 5.011 1.00 0.72 H new ATOM 0 HG2 GLU A 64 10.488 -9.278 2.658 1.00 0.96 H new ATOM 0 HG3 GLU A 64 11.756 -8.081 2.477 1.00 0.96 H new ATOM 1035 N SER A 65 8.414 -5.121 5.006 1.00 0.51 N ATOM 1036 CA SER A 65 7.605 -4.400 5.940 1.00 0.51 C ATOM 1037 C SER A 65 6.167 -4.734 5.739 1.00 0.43 C ATOM 1038 O SER A 65 5.806 -5.011 4.595 1.00 0.50 O ATOM 1039 CB SER A 65 7.711 -2.887 5.691 1.00 0.65 C ATOM 1040 OG SER A 65 9.024 -2.514 6.083 1.00 1.04 O ATOM 0 H SER A 65 8.433 -4.667 4.093 1.00 0.51 H new ATOM 0 HA SER A 65 7.952 -4.669 6.938 1.00 0.51 H new ATOM 0 HB2 SER A 65 7.536 -2.652 4.641 1.00 0.65 H new ATOM 0 HB3 SER A 65 6.963 -2.344 6.268 1.00 0.65 H new ATOM 0 HG SER A 65 9.592 -2.434 5.289 1.00 1.04 H new ATOM 1046 N THR A 66 5.334 -4.556 6.779 1.00 0.45 N ATOM 1047 CA THR A 66 3.961 -4.948 6.692 1.00 0.45 C ATOM 1048 C THR A 66 3.057 -3.770 6.579 1.00 0.43 C ATOM 1049 O THR A 66 2.795 -2.973 7.478 1.00 0.58 O ATOM 1050 CB THR A 66 3.463 -5.832 7.797 1.00 0.61 C ATOM 1051 OG1 THR A 66 4.215 -7.033 7.884 1.00 0.79 O ATOM 1052 CG2 THR A 66 1.972 -6.183 7.657 1.00 0.78 C ATOM 0 H THR A 66 5.606 -4.145 7.672 1.00 0.45 H new ATOM 0 HA THR A 66 3.935 -5.548 5.782 1.00 0.45 H new ATOM 0 HB THR A 66 3.592 -5.253 8.712 1.00 0.61 H new ATOM 0 HG1 THR A 66 3.866 -7.585 8.615 1.00 0.79 H new ATOM 0 HG21 THR A 66 1.670 -6.824 8.485 1.00 0.78 H new ATOM 0 HG22 THR A 66 1.380 -5.268 7.672 1.00 0.78 H new ATOM 0 HG23 THR A 66 1.808 -6.706 6.715 1.00 0.78 H new ATOM 1060 N LEU A 67 2.539 -3.600 5.349 1.00 0.38 N ATOM 1061 CA LEU A 67 1.591 -2.560 5.095 1.00 0.38 C ATOM 1062 C LEU A 67 0.212 -3.111 5.214 1.00 0.37 C ATOM 1063 O LEU A 67 -0.051 -4.309 5.310 1.00 0.50 O ATOM 1064 CB LEU A 67 1.857 -1.975 3.698 1.00 0.46 C ATOM 1065 CG LEU A 67 3.249 -1.341 3.539 1.00 0.65 C ATOM 1066 CD1 LEU A 67 4.428 -2.312 3.357 1.00 1.40 C ATOM 1067 CD2 LEU A 67 3.244 -0.323 2.385 1.00 1.31 C ATOM 0 H LEU A 67 2.773 -4.175 4.540 1.00 0.38 H new ATOM 0 HA LEU A 67 1.692 -1.757 5.825 1.00 0.38 H new ATOM 0 HB2 LEU A 67 1.743 -2.766 2.957 1.00 0.46 H new ATOM 0 HB3 LEU A 67 1.099 -1.222 3.481 1.00 0.46 H new ATOM 0 HG LEU A 67 3.428 -0.861 4.501 1.00 0.65 H new ATOM 0 HD11 LEU A 67 5.354 -1.745 3.256 1.00 1.40 H new ATOM 0 HD12 LEU A 67 4.497 -2.968 4.225 1.00 1.40 H new ATOM 0 HD13 LEU A 67 4.270 -2.912 2.461 1.00 1.40 H new ATOM 0 HD21 LEU A 67 4.236 0.118 2.284 1.00 1.31 H new ATOM 0 HD22 LEU A 67 2.975 -0.827 1.457 1.00 1.31 H new ATOM 0 HD23 LEU A 67 2.518 0.462 2.596 1.00 1.31 H new ATOM 1079 N HIS A 68 -0.797 -2.229 5.328 1.00 0.35 N ATOM 1080 CA HIS A 68 -2.177 -2.575 5.464 1.00 0.37 C ATOM 1081 C HIS A 68 -2.960 -1.656 4.591 1.00 0.35 C ATOM 1082 O HIS A 68 -2.911 -0.427 4.600 1.00 0.48 O ATOM 1083 CB HIS A 68 -2.614 -2.301 6.913 1.00 0.49 C ATOM 1084 CG HIS A 68 -2.310 -3.331 7.962 1.00 0.75 C ATOM 1085 ND1 HIS A 68 -1.057 -3.795 8.303 1.00 1.35 N ATOM 1086 CD2 HIS A 68 -3.150 -3.923 8.852 1.00 1.48 C ATOM 1087 CE1 HIS A 68 -1.203 -4.706 9.303 1.00 1.41 C ATOM 1088 NE2 HIS A 68 -2.471 -4.822 9.648 1.00 1.51 N ATOM 0 H HIS A 68 -0.641 -1.221 5.325 1.00 0.35 H new ATOM 0 HA HIS A 68 -2.334 -3.621 5.201 1.00 0.37 H new ATOM 0 HB2 HIS A 68 -2.154 -1.364 7.226 1.00 0.49 H new ATOM 0 HB3 HIS A 68 -3.692 -2.141 6.909 1.00 0.49 H new ATOM 0 HD2 HIS A 68 -4.208 -3.717 8.926 1.00 1.48 H new ATOM 0 HE1 HIS A 68 -0.392 -5.259 9.753 1.00 1.41 H new ATOM 0 HE2 HIS A 68 -2.865 -5.444 10.353 1.00 1.51 H new ATOM 1096 N LEU A 69 -3.689 -2.337 3.688 1.00 0.36 N ATOM 1097 CA LEU A 69 -4.567 -1.721 2.743 1.00 0.38 C ATOM 1098 C LEU A 69 -5.968 -1.472 3.182 1.00 0.41 C ATOM 1099 O LEU A 69 -6.621 -2.322 3.785 1.00 0.56 O ATOM 1100 CB LEU A 69 -4.568 -2.696 1.552 1.00 0.48 C ATOM 1101 CG LEU A 69 -5.523 -2.457 0.370 1.00 0.56 C ATOM 1102 CD1 LEU A 69 -5.280 -1.127 -0.363 1.00 1.01 C ATOM 1103 CD2 LEU A 69 -5.298 -3.486 -0.750 1.00 1.14 C ATOM 0 H LEU A 69 -3.666 -3.354 3.614 1.00 0.36 H new ATOM 0 HA LEU A 69 -4.200 -0.715 2.539 1.00 0.38 H new ATOM 0 HB2 LEU A 69 -3.555 -2.721 1.151 1.00 0.48 H new ATOM 0 HB3 LEU A 69 -4.780 -3.690 1.946 1.00 0.48 H new ATOM 0 HG LEU A 69 -6.508 -2.500 0.835 1.00 0.56 H new ATOM 0 HD11 LEU A 69 -5.991 -1.029 -1.184 1.00 1.01 H new ATOM 0 HD12 LEU A 69 -5.412 -0.299 0.333 1.00 1.01 H new ATOM 0 HD13 LEU A 69 -4.264 -1.110 -0.759 1.00 1.01 H new ATOM 0 HD21 LEU A 69 -5.989 -3.289 -1.570 1.00 1.14 H new ATOM 0 HD22 LEU A 69 -4.273 -3.410 -1.113 1.00 1.14 H new ATOM 0 HD23 LEU A 69 -5.472 -4.490 -0.362 1.00 1.14 H new ATOM 1115 N VAL A 70 -6.543 -0.279 2.945 1.00 0.45 N ATOM 1116 CA VAL A 70 -7.924 -0.038 3.223 1.00 0.56 C ATOM 1117 C VAL A 70 -8.492 0.569 1.987 1.00 0.55 C ATOM 1118 O VAL A 70 -7.833 0.896 1.002 1.00 0.58 O ATOM 1119 CB VAL A 70 -8.192 0.837 4.413 1.00 0.77 C ATOM 1120 CG1 VAL A 70 -7.674 0.152 5.688 1.00 1.23 C ATOM 1121 CG2 VAL A 70 -7.504 2.203 4.250 1.00 0.97 C ATOM 0 H VAL A 70 -6.047 0.524 2.558 1.00 0.45 H new ATOM 0 HA VAL A 70 -8.393 -0.985 3.490 1.00 0.56 H new ATOM 0 HB VAL A 70 -9.268 0.994 4.490 1.00 0.77 H new ATOM 0 HG11 VAL A 70 -7.870 0.790 6.549 1.00 1.23 H new ATOM 0 HG12 VAL A 70 -8.183 -0.803 5.820 1.00 1.23 H new ATOM 0 HG13 VAL A 70 -6.601 -0.018 5.599 1.00 1.23 H new ATOM 0 HG21 VAL A 70 -7.711 2.821 5.123 1.00 0.97 H new ATOM 0 HG22 VAL A 70 -6.428 2.059 4.154 1.00 0.97 H new ATOM 0 HG23 VAL A 70 -7.885 2.698 3.357 1.00 0.97 H new ATOM 1131 N LEU A 71 -9.824 0.758 1.958 1.00 0.73 N ATOM 1132 CA LEU A 71 -10.495 1.213 0.781 1.00 0.84 C ATOM 1133 C LEU A 71 -11.448 2.295 1.158 1.00 0.85 C ATOM 1134 O LEU A 71 -11.888 2.373 2.304 1.00 1.03 O ATOM 1135 CB LEU A 71 -11.317 0.150 0.031 1.00 1.26 C ATOM 1136 CG LEU A 71 -10.559 -1.130 -0.359 1.00 1.86 C ATOM 1137 CD1 LEU A 71 -11.520 -2.261 -0.762 1.00 1.95 C ATOM 1138 CD2 LEU A 71 -9.585 -0.898 -1.526 1.00 2.78 C ATOM 0 H LEU A 71 -10.439 0.594 2.755 1.00 0.73 H new ATOM 0 HA LEU A 71 -9.696 1.534 0.113 1.00 0.84 H new ATOM 0 HB2 LEU A 71 -12.168 -0.129 0.652 1.00 1.26 H new ATOM 0 HB3 LEU A 71 -11.719 0.602 -0.876 1.00 1.26 H new ATOM 0 HG LEU A 71 -9.998 -1.417 0.530 1.00 1.86 H new ATOM 0 HD11 LEU A 71 -10.946 -3.148 -1.030 1.00 1.95 H new ATOM 0 HD12 LEU A 71 -12.178 -2.494 0.075 1.00 1.95 H new ATOM 0 HD13 LEU A 71 -12.118 -1.943 -1.616 1.00 1.95 H new ATOM 0 HD21 LEU A 71 -9.074 -1.831 -1.764 1.00 2.78 H new ATOM 0 HD22 LEU A 71 -10.139 -0.554 -2.400 1.00 2.78 H new ATOM 0 HD23 LEU A 71 -8.851 -0.144 -1.243 1.00 2.78 H new