USER MOD reduce.3.24.130724 H: found=0, std=0, add=630, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 629 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 60 ASN : amide:sc= 0.00262 K(o=0.04,f=-0.49) USER MOD Set 1.2: A 62 GLN : amide:sc= 0.0378 K(o=0.04,f=-0.48) USER MOD Set 2.1: A 22 THR OG1 : rot -26:sc= 0.0984 USER MOD Set 2.2: A 25 ASN : amide:sc= 0.408 K(o=0.51,f=-2!) USER MOD Single : A 1 MET CE :methyl 167:sc= -0.188 (180deg=-0.465) USER MOD Single : A 1 MET N :NH3+ 141:sc= 1.23 (180deg=1.15) USER MOD Single : A 2 GLN : amide:sc= 0.0369 X(o=0.037,f=-0.14) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.463 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0.0348 USER MOD Single : A 11 LYS NZ :NH3+ 145:sc= 0.611 (180deg=-1.06!) USER MOD Single : A 12 THR OG1 : rot 180:sc= -0.136 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ -137:sc= 1.2 (180deg=0.0445) USER MOD Single : A 29 LYS NZ :NH3+ -161:sc= 1.22 (180deg=0.531) USER MOD Single : A 31 GLN : amide:sc= -0.573 K(o=-0.57,f=-1.9!) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= 0 X(o=0,f=-0.085) USER MOD Single : A 41 GLN : amide:sc= 0.944 K(o=0.94,f=-3!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= 1.03 K(o=1,f=-5.6!) USER MOD Single : A 55 THR OG1 : rot -56:sc= 1.19 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 70:sc= 0.459 USER MOD Single : A 63 LYS NZ :NH3+ 151:sc= 0.11 (180deg=-0.658) USER MOD Single : A 65 SER OG : rot 95:sc= 0.836 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 -11.920 4.381 -4.653 1.00 9.67 N ATOM 2 CA MET A 1 -11.857 5.148 -3.389 1.00 10.38 C ATOM 3 C MET A 1 -10.435 5.418 -3.036 1.00 9.62 C ATOM 4 O MET A 1 -9.487 4.732 -3.413 1.00 9.62 O ATOM 5 CB MET A 1 -12.608 4.454 -2.240 1.00 13.77 C ATOM 6 CG MET A 1 -12.024 3.119 -1.773 1.00 16.29 C ATOM 7 SD MET A 1 -10.770 3.126 -0.457 1.00 17.17 S ATOM 8 CE MET A 1 -10.823 1.315 -0.578 1.00 16.11 C ATOM 0 H1 MET A 1 -12.675 3.668 -4.589 1.00 9.67 H new ATOM 0 H2 MET A 1 -12.121 5.028 -5.442 1.00 9.67 H new ATOM 0 H3 MET A 1 -11.009 3.907 -4.817 1.00 9.67 H new ATOM 0 HA MET A 1 -12.368 6.098 -3.545 1.00 10.38 H new ATOM 0 HB2 MET A 1 -12.638 5.134 -1.388 1.00 13.77 H new ATOM 0 HB3 MET A 1 -13.639 4.288 -2.553 1.00 13.77 H new ATOM 0 HG2 MET A 1 -12.852 2.496 -1.436 1.00 16.29 H new ATOM 0 HG3 MET A 1 -11.588 2.627 -2.642 1.00 16.29 H new ATOM 0 HE1 MET A 1 -9.976 0.889 -0.040 1.00 16.11 H new ATOM 0 HE2 MET A 1 -11.752 0.948 -0.141 1.00 16.11 H new ATOM 0 HE3 MET A 1 -10.773 1.019 -1.626 1.00 16.11 H new ATOM 20 N GLN A 2 -10.076 6.499 -2.320 1.00 9.27 N ATOM 21 CA GLN A 2 -8.754 6.915 -1.967 1.00 9.07 C ATOM 22 C GLN A 2 -8.312 6.539 -0.595 1.00 8.72 C ATOM 23 O GLN A 2 -9.142 6.468 0.310 1.00 8.22 O ATOM 24 CB GLN A 2 -8.419 8.407 -2.127 1.00 14.46 C ATOM 25 CG GLN A 2 -8.122 8.958 -3.524 1.00 17.01 C ATOM 26 CD GLN A 2 -8.287 10.470 -3.566 1.00 20.10 C ATOM 27 OE1 GLN A 2 -8.196 11.235 -2.607 1.00 21.89 O ATOM 28 NE2 GLN A 2 -8.506 11.041 -4.781 1.00 19.49 N ATOM 0 H GLN A 2 -10.780 7.141 -1.955 1.00 9.27 H new ATOM 0 HA GLN A 2 -8.211 6.348 -2.723 1.00 9.07 H new ATOM 0 HB2 GLN A 2 -9.254 8.977 -1.720 1.00 14.46 H new ATOM 0 HB3 GLN A 2 -7.553 8.618 -1.500 1.00 14.46 H new ATOM 0 HG2 GLN A 2 -7.105 8.692 -3.814 1.00 17.01 H new ATOM 0 HG3 GLN A 2 -8.791 8.496 -4.250 1.00 17.01 H new ATOM 0 HE21 GLN A 2 -8.590 10.455 -5.612 1.00 19.49 H new ATOM 0 HE22 GLN A 2 -8.586 12.055 -4.861 1.00 19.49 H new ATOM 37 N ILE A 3 -7.027 6.231 -0.346 1.00 5.87 N ATOM 38 CA ILE A 3 -6.443 5.997 0.938 1.00 5.07 C ATOM 39 C ILE A 3 -5.275 6.922 0.932 1.00 4.01 C ATOM 40 O ILE A 3 -5.017 7.764 0.074 1.00 4.61 O ATOM 41 CB ILE A 3 -6.122 4.545 1.134 1.00 6.55 C ATOM 42 CG1 ILE A 3 -5.453 3.923 -0.104 1.00 4.72 C ATOM 43 CG2 ILE A 3 -7.465 3.869 1.459 1.00 5.58 C ATOM 44 CD1 ILE A 3 -4.584 2.735 0.305 1.00 10.83 C ATOM 0 H ILE A 3 -6.346 6.139 -1.100 1.00 5.87 H new ATOM 0 HA ILE A 3 -7.093 6.200 1.789 1.00 5.07 H new ATOM 0 HB ILE A 3 -5.398 4.407 1.937 1.00 6.55 H new ATOM 0 HG12 ILE A 3 -6.215 3.598 -0.813 1.00 4.72 H new ATOM 0 HG13 ILE A 3 -4.843 4.671 -0.611 1.00 4.72 H new ATOM 0 HG21 ILE A 3 -7.307 2.802 1.615 1.00 5.58 H new ATOM 0 HG22 ILE A 3 -7.885 4.310 2.363 1.00 5.58 H new ATOM 0 HG23 ILE A 3 -8.156 4.016 0.629 1.00 5.58 H new ATOM 0 HD11 ILE A 3 -4.117 2.304 -0.580 1.00 10.83 H new ATOM 0 HD12 ILE A 3 -3.811 3.071 0.996 1.00 10.83 H new ATOM 0 HD13 ILE A 3 -5.203 1.981 0.791 1.00 10.83 H new ATOM 56 N PHE A 4 -4.518 6.816 2.038 1.00 4.55 N ATOM 57 CA PHE A 4 -3.279 7.508 2.216 1.00 4.68 C ATOM 58 C PHE A 4 -2.083 6.656 2.466 1.00 5.30 C ATOM 59 O PHE A 4 -2.115 5.881 3.421 1.00 5.58 O ATOM 60 CB PHE A 4 -3.313 8.473 3.413 1.00 4.83 C ATOM 61 CG PHE A 4 -4.450 9.433 3.327 1.00 7.97 C ATOM 62 CD1 PHE A 4 -4.488 10.404 2.355 1.00 6.69 C ATOM 63 CD2 PHE A 4 -5.463 9.427 4.257 1.00 8.34 C ATOM 64 CE1 PHE A 4 -5.463 11.373 2.327 1.00 9.10 C ATOM 65 CE2 PHE A 4 -6.498 10.331 4.200 1.00 10.61 C ATOM 66 CZ PHE A 4 -6.475 11.331 3.257 1.00 8.90 C ATOM 0 H PHE A 4 -4.775 6.231 2.833 1.00 4.55 H new ATOM 0 HA PHE A 4 -3.179 8.010 1.254 1.00 4.68 H new ATOM 0 HB2 PHE A 4 -3.391 7.901 4.337 1.00 4.83 H new ATOM 0 HB3 PHE A 4 -2.375 9.026 3.459 1.00 4.83 H new ATOM 0 HD1 PHE A 4 -3.727 10.406 1.588 1.00 6.69 H new ATOM 0 HD2 PHE A 4 -5.445 8.695 5.051 1.00 8.34 H new ATOM 0 HE1 PHE A 4 -5.434 12.157 1.584 1.00 9.10 H new ATOM 0 HE2 PHE A 4 -7.324 10.256 4.892 1.00 10.61 H new ATOM 0 HZ PHE A 4 -7.251 12.082 3.247 1.00 8.90 H new ATOM 76 N VAL A 5 -0.937 6.804 1.778 1.00 4.44 N ATOM 77 CA VAL A 5 0.244 6.031 2.008 1.00 3.87 C ATOM 78 C VAL A 5 1.301 6.968 2.484 1.00 4.93 C ATOM 79 O VAL A 5 1.572 7.963 1.813 1.00 6.84 O ATOM 80 CB VAL A 5 0.583 5.260 0.767 1.00 2.99 C ATOM 81 CG1 VAL A 5 1.823 4.392 1.038 1.00 5.28 C ATOM 82 CG2 VAL A 5 -0.562 4.346 0.297 1.00 9.13 C ATOM 0 H VAL A 5 -0.829 7.490 1.031 1.00 4.44 H new ATOM 0 HA VAL A 5 0.118 5.274 2.782 1.00 3.87 H new ATOM 0 HB VAL A 5 0.768 5.989 -0.022 1.00 2.99 H new ATOM 0 HG11 VAL A 5 2.076 3.828 0.140 1.00 5.28 H new ATOM 0 HG12 VAL A 5 2.662 5.032 1.313 1.00 5.28 H new ATOM 0 HG13 VAL A 5 1.612 3.700 1.853 1.00 5.28 H new ATOM 0 HG21 VAL A 5 -0.257 3.815 -0.605 1.00 9.13 H new ATOM 0 HG22 VAL A 5 -0.798 3.626 1.080 1.00 9.13 H new ATOM 0 HG23 VAL A 5 -1.444 4.949 0.082 1.00 9.13 H new ATOM 92 N LYS A 6 2.015 6.612 3.567 1.00 6.04 N ATOM 93 CA LYS A 6 3.006 7.422 4.206 1.00 6.12 C ATOM 94 C LYS A 6 4.295 6.684 4.096 1.00 6.57 C ATOM 95 O LYS A 6 4.390 5.513 4.460 1.00 5.76 O ATOM 96 CB LYS A 6 2.670 7.680 5.684 1.00 7.45 C ATOM 97 CG LYS A 6 1.518 8.666 5.884 1.00 11.12 C ATOM 98 CD LYS A 6 1.309 8.971 7.369 1.00 14.54 C ATOM 99 CE LYS A 6 0.218 10.019 7.594 1.00 18.84 C ATOM 100 NZ LYS A 6 -0.203 10.375 8.967 1.00 20.55 N ATOM 0 H LYS A 6 1.893 5.707 4.022 1.00 6.04 H new ATOM 0 HA LYS A 6 3.056 8.399 3.724 1.00 6.12 H new ATOM 0 HB2 LYS A 6 2.415 6.734 6.161 1.00 7.45 H new ATOM 0 HB3 LYS A 6 3.557 8.063 6.189 1.00 7.45 H new ATOM 0 HG2 LYS A 6 1.728 9.590 5.345 1.00 11.12 H new ATOM 0 HG3 LYS A 6 0.602 8.252 5.462 1.00 11.12 H new ATOM 0 HD2 LYS A 6 1.043 8.053 7.893 1.00 14.54 H new ATOM 0 HD3 LYS A 6 2.245 9.325 7.801 1.00 14.54 H new ATOM 0 HE2 LYS A 6 0.548 10.938 7.109 1.00 18.84 H new ATOM 0 HE3 LYS A 6 -0.671 9.679 7.062 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 -0.949 11.099 8.925 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 -0.569 9.529 9.448 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 0.612 10.748 9.494 1.00 20.55 H new ATOM 114 N THR A 7 5.339 7.368 3.595 1.00 7.41 N ATOM 115 CA THR A 7 6.688 6.893 3.588 1.00 7.48 C ATOM 116 C THR A 7 7.400 6.912 4.896 1.00 8.75 C ATOM 117 O THR A 7 6.836 7.391 5.879 1.00 8.58 O ATOM 118 CB THR A 7 7.539 7.621 2.590 1.00 9.61 C ATOM 119 OG1 THR A 7 7.691 8.993 2.922 1.00 11.78 O ATOM 120 CG2 THR A 7 6.880 7.597 1.200 1.00 9.17 C ATOM 0 H THR A 7 5.238 8.293 3.176 1.00 7.41 H new ATOM 0 HA THR A 7 6.559 5.846 3.313 1.00 7.48 H new ATOM 0 HB THR A 7 8.505 7.115 2.595 1.00 9.61 H new ATOM 0 HG1 THR A 7 8.253 9.432 2.249 1.00 11.78 H new ATOM 0 HG21 THR A 7 7.511 8.130 0.489 1.00 9.17 H new ATOM 0 HG22 THR A 7 6.757 6.564 0.873 1.00 9.17 H new ATOM 0 HG23 THR A 7 5.904 8.080 1.252 1.00 9.17 H new ATOM 128 N LEU A 8 8.667 6.460 4.901 1.00 9.84 N ATOM 129 CA LEU A 8 9.424 6.415 6.114 1.00 14.15 C ATOM 130 C LEU A 8 9.595 7.689 6.868 1.00 17.37 C ATOM 131 O LEU A 8 9.205 7.895 8.016 1.00 17.01 O ATOM 132 CB LEU A 8 10.813 5.810 5.850 1.00 16.63 C ATOM 133 CG LEU A 8 11.855 5.525 6.944 1.00 18.88 C ATOM 134 CD1 LEU A 8 11.475 4.353 7.865 1.00 18.59 C ATOM 135 CD2 LEU A 8 13.271 5.287 6.391 1.00 19.31 C ATOM 0 H LEU A 8 9.164 6.129 4.074 1.00 9.84 H new ATOM 0 HA LEU A 8 8.807 5.793 6.762 1.00 14.15 H new ATOM 0 HB2 LEU A 8 10.639 4.861 5.343 1.00 16.63 H new ATOM 0 HB3 LEU A 8 11.300 6.470 5.132 1.00 16.63 H new ATOM 0 HG LEU A 8 11.861 6.441 7.535 1.00 18.88 H new ATOM 0 HD11 LEU A 8 12.256 4.209 8.612 1.00 18.59 H new ATOM 0 HD12 LEU A 8 10.531 4.573 8.364 1.00 18.59 H new ATOM 0 HD13 LEU A 8 11.368 3.444 7.272 1.00 18.59 H new ATOM 0 HD21 LEU A 8 13.956 5.092 7.216 1.00 19.31 H new ATOM 0 HD22 LEU A 8 13.260 4.429 5.718 1.00 19.31 H new ATOM 0 HD23 LEU A 8 13.602 6.171 5.846 1.00 19.31 H new ATOM 147 N THR A 9 10.184 8.696 6.199 1.00 18.33 N ATOM 148 CA THR A 9 10.446 10.024 6.663 1.00 19.24 C ATOM 149 C THR A 9 9.228 10.815 6.996 1.00 19.48 C ATOM 150 O THR A 9 9.095 11.592 7.940 1.00 23.14 O ATOM 151 CB THR A 9 11.261 10.864 5.725 1.00 18.97 C ATOM 152 OG1 THR A 9 11.000 10.571 4.361 1.00 20.24 O ATOM 153 CG2 THR A 9 12.730 10.623 6.109 1.00 19.70 C ATOM 0 H THR A 9 10.507 8.566 5.240 1.00 18.33 H new ATOM 0 HA THR A 9 11.017 9.821 7.569 1.00 19.24 H new ATOM 0 HB THR A 9 11.000 11.918 5.823 1.00 18.97 H new ATOM 0 HG1 THR A 9 11.554 11.145 3.791 1.00 20.24 H new ATOM 0 HG21 THR A 9 13.377 11.211 5.458 1.00 19.70 H new ATOM 0 HG22 THR A 9 12.889 10.922 7.145 1.00 19.70 H new ATOM 0 HG23 THR A 9 12.967 9.565 5.997 1.00 19.70 H new ATOM 161 N GLY A 10 8.234 10.586 6.119 1.00 19.43 N ATOM 162 CA GLY A 10 6.927 11.143 6.286 1.00 18.74 C ATOM 163 C GLY A 10 6.447 12.008 5.172 1.00 17.62 C ATOM 164 O GLY A 10 5.835 13.064 5.323 1.00 19.74 O ATOM 0 H GLY A 10 8.338 10.008 5.285 1.00 19.43 H new ATOM 0 HA2 GLY A 10 6.218 10.326 6.419 1.00 18.74 H new ATOM 0 HA3 GLY A 10 6.916 11.727 7.206 1.00 18.74 H new ATOM 168 N LYS A 11 6.532 11.561 3.906 1.00 13.56 N ATOM 169 CA LYS A 11 5.776 12.095 2.816 1.00 11.91 C ATOM 170 C LYS A 11 4.487 11.356 2.704 1.00 10.18 C ATOM 171 O LYS A 11 4.508 10.127 2.663 1.00 9.10 O ATOM 172 CB LYS A 11 6.541 11.812 1.512 1.00 13.43 C ATOM 173 CG LYS A 11 5.910 12.429 0.262 1.00 16.69 C ATOM 174 CD LYS A 11 6.749 12.484 -1.016 1.00 17.92 C ATOM 175 CE LYS A 11 6.822 11.193 -1.833 1.00 20.81 C ATOM 176 NZ LYS A 11 8.085 11.242 -2.604 1.00 21.93 N ATOM 0 H LYS A 11 7.151 10.798 3.631 1.00 13.56 H new ATOM 0 HA LYS A 11 5.613 13.160 2.979 1.00 11.91 H new ATOM 0 HB2 LYS A 11 7.559 12.188 1.613 1.00 13.43 H new ATOM 0 HB3 LYS A 11 6.612 10.733 1.374 1.00 13.43 H new ATOM 0 HG2 LYS A 11 4.999 11.873 0.039 1.00 16.69 H new ATOM 0 HG3 LYS A 11 5.610 13.448 0.508 1.00 16.69 H new ATOM 0 HD2 LYS A 11 6.349 13.271 -1.655 1.00 17.92 H new ATOM 0 HD3 LYS A 11 7.764 12.777 -0.747 1.00 17.92 H new ATOM 0 HE2 LYS A 11 6.802 10.321 -1.179 1.00 20.81 H new ATOM 0 HE3 LYS A 11 5.965 11.110 -2.501 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 8.482 10.284 -2.682 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 7.897 11.617 -3.556 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 8.765 11.860 -2.117 1.00 21.93 H new ATOM 190 N THR A 12 3.347 12.067 2.633 1.00 9.63 N ATOM 191 CA THR A 12 2.153 11.360 2.286 1.00 9.85 C ATOM 192 C THR A 12 1.853 11.345 0.826 1.00 11.66 C ATOM 193 O THR A 12 1.880 12.380 0.162 1.00 12.33 O ATOM 194 CB THR A 12 0.915 11.865 2.965 1.00 10.85 C ATOM 195 OG1 THR A 12 1.080 11.744 4.370 1.00 10.91 O ATOM 196 CG2 THR A 12 -0.321 11.054 2.542 1.00 9.63 C ATOM 0 H THR A 12 3.250 13.068 2.804 1.00 9.63 H new ATOM 0 HA THR A 12 2.388 10.354 2.634 1.00 9.85 H new ATOM 0 HB THR A 12 0.764 12.906 2.678 1.00 10.85 H new ATOM 0 HG1 THR A 12 0.276 12.073 4.823 1.00 10.91 H new ATOM 0 HG21 THR A 12 -1.203 11.443 3.050 1.00 9.63 H new ATOM 0 HG22 THR A 12 -0.458 11.136 1.464 1.00 9.63 H new ATOM 0 HG23 THR A 12 -0.179 10.007 2.812 1.00 9.63 H new ATOM 204 N ILE A 13 1.643 10.156 0.234 1.00 10.42 N ATOM 205 CA ILE A 13 1.309 9.793 -1.108 1.00 11.84 C ATOM 206 C ILE A 13 -0.145 9.465 -1.082 1.00 10.55 C ATOM 207 O ILE A 13 -0.580 8.563 -0.368 1.00 11.92 O ATOM 208 CB ILE A 13 2.232 8.690 -1.532 1.00 14.86 C ATOM 209 CG1 ILE A 13 3.650 9.274 -1.642 1.00 14.87 C ATOM 210 CG2 ILE A 13 1.795 8.165 -2.910 1.00 17.08 C ATOM 211 CD1 ILE A 13 4.673 8.145 -1.761 1.00 16.46 C ATOM 0 H ILE A 13 1.723 9.312 0.801 1.00 10.42 H new ATOM 0 HA ILE A 13 1.449 10.573 -1.856 1.00 11.84 H new ATOM 0 HB ILE A 13 2.208 7.874 -0.810 1.00 14.86 H new ATOM 0 HG12 ILE A 13 3.716 9.929 -2.511 1.00 14.87 H new ATOM 0 HG13 ILE A 13 3.870 9.884 -0.766 1.00 14.87 H new ATOM 0 HG21 ILE A 13 2.463 7.363 -3.222 1.00 17.08 H new ATOM 0 HG22 ILE A 13 0.776 7.784 -2.848 1.00 17.08 H new ATOM 0 HG23 ILE A 13 1.836 8.975 -3.638 1.00 17.08 H new ATOM 0 HD11 ILE A 13 5.675 8.568 -1.838 1.00 16.46 H new ATOM 0 HD12 ILE A 13 4.616 7.508 -0.879 1.00 16.46 H new ATOM 0 HD13 ILE A 13 4.460 7.553 -2.651 1.00 16.46 H new ATOM 223 N THR A 14 -1.016 10.363 -1.575 1.00 9.39 N ATOM 224 CA THR A 14 -2.428 10.145 -1.652 1.00 9.63 C ATOM 225 C THR A 14 -2.656 9.196 -2.777 1.00 11.20 C ATOM 226 O THR A 14 -2.107 9.415 -3.855 1.00 11.63 O ATOM 227 CB THR A 14 -3.241 11.391 -1.844 1.00 10.38 C ATOM 228 OG1 THR A 14 -2.955 12.314 -0.804 1.00 16.30 O ATOM 229 CG2 THR A 14 -4.751 11.117 -1.740 1.00 11.66 C ATOM 0 H THR A 14 -0.728 11.274 -1.933 1.00 9.39 H new ATOM 0 HA THR A 14 -2.765 9.746 -0.695 1.00 9.63 H new ATOM 0 HB THR A 14 -2.987 11.773 -2.833 1.00 10.38 H new ATOM 0 HG1 THR A 14 -3.486 13.127 -0.933 1.00 16.30 H new ATOM 0 HG21 THR A 14 -5.300 12.047 -1.885 1.00 11.66 H new ATOM 0 HG22 THR A 14 -5.044 10.399 -2.506 1.00 11.66 H new ATOM 0 HG23 THR A 14 -4.980 10.711 -0.755 1.00 11.66 H new ATOM 237 N LEU A 15 -3.444 8.119 -2.610 1.00 8.29 N ATOM 238 CA LEU A 15 -3.468 7.045 -3.555 1.00 9.03 C ATOM 239 C LEU A 15 -4.799 6.415 -3.785 1.00 8.59 C ATOM 240 O LEU A 15 -5.427 6.099 -2.776 1.00 7.79 O ATOM 241 CB LEU A 15 -2.481 5.982 -3.043 1.00 11.08 C ATOM 242 CG LEU A 15 -1.984 5.012 -4.128 1.00 15.79 C ATOM 243 CD1 LEU A 15 -0.929 5.726 -4.989 1.00 15.27 C ATOM 244 CD2 LEU A 15 -1.435 3.732 -3.476 1.00 15.88 C ATOM 0 H LEU A 15 -4.069 7.991 -1.814 1.00 8.29 H new ATOM 0 HA LEU A 15 -3.197 7.464 -4.524 1.00 9.03 H new ATOM 0 HB2 LEU A 15 -1.622 6.484 -2.598 1.00 11.08 H new ATOM 0 HB3 LEU A 15 -2.961 5.408 -2.250 1.00 11.08 H new ATOM 0 HG LEU A 15 -2.806 4.712 -4.778 1.00 15.79 H new ATOM 0 HD11 LEU A 15 -0.570 5.047 -5.762 1.00 15.27 H new ATOM 0 HD12 LEU A 15 -1.374 6.604 -5.456 1.00 15.27 H new ATOM 0 HD13 LEU A 15 -0.094 6.034 -4.360 1.00 15.27 H new ATOM 0 HD21 LEU A 15 -1.085 3.050 -4.251 1.00 15.88 H new ATOM 0 HD22 LEU A 15 -0.606 3.987 -2.816 1.00 15.88 H new ATOM 0 HD23 LEU A 15 -2.224 3.251 -2.899 1.00 15.88 H new ATOM 256 N GLU A 16 -5.291 6.253 -5.026 1.00 11.04 N ATOM 257 CA GLU A 16 -6.604 5.761 -5.308 1.00 11.50 C ATOM 258 C GLU A 16 -6.645 4.342 -5.762 1.00 10.13 C ATOM 259 O GLU A 16 -5.776 3.811 -6.452 1.00 9.83 O ATOM 260 CB GLU A 16 -7.197 6.794 -6.282 1.00 17.22 C ATOM 261 CG GLU A 16 -8.683 6.647 -6.617 1.00 23.33 C ATOM 262 CD GLU A 16 -9.075 7.803 -7.526 1.00 26.99 C ATOM 263 OE1 GLU A 16 -9.461 8.916 -7.079 1.00 28.90 O ATOM 264 OE2 GLU A 16 -8.972 7.555 -8.757 1.00 28.86 O ATOM 0 H GLU A 16 -4.754 6.473 -5.865 1.00 11.04 H new ATOM 0 HA GLU A 16 -7.217 5.684 -4.410 1.00 11.50 H new ATOM 0 HB2 GLU A 16 -7.039 7.787 -5.862 1.00 17.22 H new ATOM 0 HB3 GLU A 16 -6.632 6.748 -7.213 1.00 17.22 H new ATOM 0 HG2 GLU A 16 -8.870 5.693 -7.111 1.00 23.33 H new ATOM 0 HG3 GLU A 16 -9.282 6.658 -5.706 1.00 23.33 H new ATOM 271 N VAL A 17 -7.700 3.643 -5.308 1.00 8.99 N ATOM 272 CA VAL A 17 -7.753 2.216 -5.227 1.00 8.85 C ATOM 273 C VAL A 17 -9.162 1.731 -5.208 1.00 8.04 C ATOM 274 O VAL A 17 -10.141 2.459 -5.053 1.00 8.99 O ATOM 275 CB VAL A 17 -7.071 1.613 -4.035 1.00 9.78 C ATOM 276 CG1 VAL A 17 -5.536 1.648 -4.130 1.00 12.05 C ATOM 277 CG2 VAL A 17 -7.498 2.158 -2.661 1.00 10.54 C ATOM 0 H VAL A 17 -8.555 4.093 -4.982 1.00 8.99 H new ATOM 0 HA VAL A 17 -7.214 1.895 -6.119 1.00 8.85 H new ATOM 0 HB VAL A 17 -7.422 0.582 -4.083 1.00 9.78 H new ATOM 0 HG11 VAL A 17 -5.106 1.196 -3.236 1.00 12.05 H new ATOM 0 HG12 VAL A 17 -5.213 1.091 -5.009 1.00 12.05 H new ATOM 0 HG13 VAL A 17 -5.200 2.682 -4.212 1.00 12.05 H new ATOM 0 HG21 VAL A 17 -6.938 1.648 -1.877 1.00 10.54 H new ATOM 0 HG22 VAL A 17 -7.294 3.228 -2.615 1.00 10.54 H new ATOM 0 HG23 VAL A 17 -8.564 1.985 -2.516 1.00 10.54 H new ATOM 287 N GLU A 18 -9.337 0.418 -5.440 1.00 7.29 N ATOM 288 CA GLU A 18 -10.603 -0.225 -5.610 1.00 7.08 C ATOM 289 C GLU A 18 -10.775 -1.368 -4.668 1.00 6.45 C ATOM 290 O GLU A 18 -9.796 -2.107 -4.573 1.00 5.28 O ATOM 291 CB GLU A 18 -10.872 -0.595 -7.078 1.00 10.28 C ATOM 292 CG GLU A 18 -10.979 0.628 -7.992 1.00 12.65 C ATOM 293 CD GLU A 18 -11.370 0.210 -9.402 1.00 14.15 C ATOM 294 OE1 GLU A 18 -12.587 -0.070 -9.573 1.00 18.17 O ATOM 295 OE2 GLU A 18 -10.536 0.232 -10.346 1.00 14.33 O ATOM 0 H GLU A 18 -8.552 -0.230 -5.513 1.00 7.29 H new ATOM 0 HA GLU A 18 -11.375 0.498 -5.345 1.00 7.08 H new ATOM 0 HB2 GLU A 18 -10.071 -1.241 -7.437 1.00 10.28 H new ATOM 0 HB3 GLU A 18 -11.796 -1.169 -7.139 1.00 10.28 H new ATOM 0 HG2 GLU A 18 -11.719 1.322 -7.594 1.00 12.65 H new ATOM 0 HG3 GLU A 18 -10.026 1.156 -8.015 1.00 12.65 H new ATOM 302 N PRO A 19 -11.756 -1.514 -3.829 1.00 7.24 N ATOM 303 CA PRO A 19 -11.672 -2.268 -2.611 1.00 7.07 C ATOM 304 C PRO A 19 -11.783 -3.749 -2.732 1.00 6.65 C ATOM 305 O PRO A 19 -11.278 -4.481 -1.882 1.00 6.37 O ATOM 306 CB PRO A 19 -12.806 -1.758 -1.724 1.00 7.61 C ATOM 307 CG PRO A 19 -13.864 -1.243 -2.712 1.00 8.16 C ATOM 308 CD PRO A 19 -12.999 -0.761 -3.887 1.00 7.49 C ATOM 0 HA PRO A 19 -10.670 -2.114 -2.211 1.00 7.07 H new ATOM 0 HB2 PRO A 19 -13.205 -2.553 -1.093 1.00 7.61 H new ATOM 0 HB3 PRO A 19 -12.464 -0.965 -1.059 1.00 7.61 H new ATOM 0 HG2 PRO A 19 -14.558 -2.028 -3.012 1.00 8.16 H new ATOM 0 HG3 PRO A 19 -14.460 -0.436 -2.287 1.00 8.16 H new ATOM 0 HD2 PRO A 19 -13.508 -0.928 -4.836 1.00 7.49 H new ATOM 0 HD3 PRO A 19 -12.807 0.309 -3.812 1.00 7.49 H new ATOM 316 N SER A 20 -12.364 -4.245 -3.838 1.00 6.80 N ATOM 317 CA SER A 20 -12.410 -5.620 -4.229 1.00 6.28 C ATOM 318 C SER A 20 -11.334 -6.007 -5.184 1.00 8.45 C ATOM 319 O SER A 20 -11.379 -7.096 -5.754 1.00 7.26 O ATOM 320 CB SER A 20 -13.796 -6.100 -4.689 1.00 8.57 C ATOM 321 OG SER A 20 -14.324 -5.582 -5.902 1.00 11.13 O ATOM 0 H SER A 20 -12.837 -3.639 -4.509 1.00 6.80 H new ATOM 0 HA SER A 20 -12.206 -6.160 -3.304 1.00 6.28 H new ATOM 0 HB2 SER A 20 -13.757 -7.185 -4.781 1.00 8.57 H new ATOM 0 HB3 SER A 20 -14.506 -5.873 -3.894 1.00 8.57 H new ATOM 0 HG SER A 20 -15.206 -5.975 -6.069 1.00 11.13 H new ATOM 327 N ASP A 21 -10.355 -5.133 -5.481 1.00 7.50 N ATOM 328 CA ASP A 21 -9.154 -5.451 -6.188 1.00 7.70 C ATOM 329 C ASP A 21 -8.117 -5.628 -5.133 1.00 7.08 C ATOM 330 O ASP A 21 -8.409 -5.495 -3.945 1.00 8.11 O ATOM 331 CB ASP A 21 -8.872 -4.417 -7.291 1.00 11.00 C ATOM 332 CG ASP A 21 -9.802 -4.629 -8.476 1.00 15.32 C ATOM 333 OD1 ASP A 21 -10.985 -4.196 -8.507 1.00 14.36 O ATOM 334 OD2 ASP A 21 -9.289 -5.186 -9.484 1.00 18.03 O ATOM 0 H ASP A 21 -10.406 -4.150 -5.212 1.00 7.50 H new ATOM 0 HA ASP A 21 -9.201 -6.374 -6.766 1.00 7.70 H new ATOM 0 HB2 ASP A 21 -9.003 -3.410 -6.895 1.00 11.00 H new ATOM 0 HB3 ASP A 21 -7.835 -4.499 -7.617 1.00 11.00 H new ATOM 339 N THR A 22 -6.880 -5.993 -5.516 1.00 5.37 N ATOM 340 CA THR A 22 -5.945 -6.625 -4.638 1.00 6.01 C ATOM 341 C THR A 22 -4.892 -5.669 -4.193 1.00 8.01 C ATOM 342 O THR A 22 -4.725 -4.545 -4.664 1.00 8.11 O ATOM 343 CB THR A 22 -5.349 -7.917 -5.116 1.00 8.92 C ATOM 344 OG1 THR A 22 -4.680 -7.705 -6.350 1.00 10.22 O ATOM 345 CG2 THR A 22 -6.422 -8.998 -5.331 1.00 9.65 C ATOM 0 H THR A 22 -6.521 -5.845 -6.459 1.00 5.37 H new ATOM 0 HA THR A 22 -6.551 -6.925 -3.783 1.00 6.01 H new ATOM 0 HB THR A 22 -4.655 -8.259 -4.348 1.00 8.92 H new ATOM 0 HG1 THR A 22 -5.075 -6.934 -6.808 1.00 10.22 H new ATOM 0 HG21 THR A 22 -5.949 -9.917 -5.677 1.00 9.65 H new ATOM 0 HG22 THR A 22 -6.940 -9.188 -4.391 1.00 9.65 H new ATOM 0 HG23 THR A 22 -7.139 -8.656 -6.078 1.00 9.65 H new ATOM 353 N ILE A 23 -4.029 -6.096 -3.254 1.00 8.32 N ATOM 354 CA ILE A 23 -2.914 -5.336 -2.780 1.00 9.92 C ATOM 355 C ILE A 23 -1.872 -5.090 -3.816 1.00 10.01 C ATOM 356 O ILE A 23 -1.105 -4.132 -3.902 1.00 8.71 O ATOM 357 CB ILE A 23 -2.460 -5.760 -1.415 1.00 10.78 C ATOM 358 CG1 ILE A 23 -3.609 -5.903 -0.403 1.00 11.38 C ATOM 359 CG2 ILE A 23 -1.228 -4.958 -0.962 1.00 10.90 C ATOM 360 CD1 ILE A 23 -4.437 -4.638 -0.176 1.00 12.30 C ATOM 0 H ILE A 23 -4.112 -7.009 -2.806 1.00 8.32 H new ATOM 0 HA ILE A 23 -3.263 -4.320 -2.597 1.00 9.92 H new ATOM 0 HB ILE A 23 -2.100 -6.787 -1.476 1.00 10.78 H new ATOM 0 HG12 ILE A 23 -4.274 -6.697 -0.742 1.00 11.38 H new ATOM 0 HG13 ILE A 23 -3.193 -6.222 0.553 1.00 11.38 H new ATOM 0 HG21 ILE A 23 -0.923 -5.289 0.031 1.00 10.90 H new ATOM 0 HG22 ILE A 23 -0.410 -5.119 -1.665 1.00 10.90 H new ATOM 0 HG23 ILE A 23 -1.476 -3.897 -0.931 1.00 10.90 H new ATOM 0 HD11 ILE A 23 -5.221 -4.842 0.553 1.00 12.30 H new ATOM 0 HD12 ILE A 23 -3.792 -3.843 0.198 1.00 12.30 H new ATOM 0 HD13 ILE A 23 -4.890 -4.326 -1.117 1.00 12.30 H new ATOM 372 N GLU A 24 -1.741 -6.019 -4.780 1.00 9.54 N ATOM 373 CA GLU A 24 -1.043 -5.852 -6.016 1.00 11.81 C ATOM 374 C GLU A 24 -1.506 -4.697 -6.837 1.00 11.14 C ATOM 375 O GLU A 24 -0.659 -4.022 -7.421 1.00 10.62 O ATOM 376 CB GLU A 24 -1.093 -7.174 -6.800 1.00 19.24 C ATOM 377 CG GLU A 24 -0.759 -8.451 -6.025 1.00 27.76 C ATOM 378 CD GLU A 24 -0.312 -9.681 -6.801 1.00 32.92 C ATOM 379 OE1 GLU A 24 -1.166 -10.187 -7.577 1.00 34.80 O ATOM 380 OE2 GLU A 24 0.876 -10.091 -6.708 1.00 36.51 O ATOM 0 H GLU A 24 -2.151 -6.949 -4.688 1.00 9.54 H new ATOM 0 HA GLU A 24 -0.010 -5.601 -5.773 1.00 11.81 H new ATOM 0 HB2 GLU A 24 -2.094 -7.283 -7.218 1.00 19.24 H new ATOM 0 HB3 GLU A 24 -0.403 -7.097 -7.640 1.00 19.24 H new ATOM 0 HG2 GLU A 24 0.027 -8.208 -5.310 1.00 27.76 H new ATOM 0 HG3 GLU A 24 -1.641 -8.727 -5.447 1.00 27.76 H new ATOM 387 N ASN A 25 -2.830 -4.472 -6.900 1.00 9.43 N ATOM 388 CA ASN A 25 -3.297 -3.261 -7.500 1.00 10.96 C ATOM 389 C ASN A 25 -2.942 -2.039 -6.724 1.00 9.68 C ATOM 390 O ASN A 25 -2.862 -0.943 -7.276 1.00 9.33 O ATOM 391 CB ASN A 25 -4.812 -3.169 -7.746 1.00 16.78 C ATOM 392 CG ASN A 25 -5.106 -4.353 -8.657 1.00 22.31 C ATOM 393 OD1 ASN A 25 -5.426 -5.489 -8.311 1.00 25.66 O ATOM 394 ND2 ASN A 25 -5.169 -3.961 -9.958 1.00 24.70 N ATOM 0 H ASN A 25 -3.553 -5.101 -6.551 1.00 9.43 H new ATOM 0 HA ASN A 25 -2.780 -3.301 -8.459 1.00 10.96 H new ATOM 0 HB2 ASN A 25 -5.373 -3.233 -6.814 1.00 16.78 H new ATOM 0 HB3 ASN A 25 -5.084 -2.225 -8.217 1.00 16.78 H new ATOM 0 HD21 ASN A 25 -5.487 -4.615 -10.673 1.00 24.70 H new ATOM 0 HD22 ASN A 25 -4.898 -3.013 -10.219 1.00 24.70 H new ATOM 401 N VAL A 26 -2.762 -2.159 -5.397 1.00 6.52 N ATOM 402 CA VAL A 26 -2.325 -0.970 -4.733 1.00 5.53 C ATOM 403 C VAL A 26 -0.905 -0.672 -5.073 1.00 4.42 C ATOM 404 O VAL A 26 -0.471 0.437 -5.381 1.00 3.40 O ATOM 405 CB VAL A 26 -2.409 -0.969 -3.235 1.00 3.86 C ATOM 406 CG1 VAL A 26 -2.290 0.419 -2.583 1.00 7.25 C ATOM 407 CG2 VAL A 26 -3.868 -1.364 -2.950 1.00 8.12 C ATOM 0 H VAL A 26 -2.902 -2.993 -4.827 1.00 6.52 H new ATOM 0 HA VAL A 26 -3.028 -0.220 -5.097 1.00 5.53 H new ATOM 0 HB VAL A 26 -1.608 -1.602 -2.853 1.00 3.86 H new ATOM 0 HG11 VAL A 26 -2.362 0.320 -1.500 1.00 7.25 H new ATOM 0 HG12 VAL A 26 -1.329 0.862 -2.844 1.00 7.25 H new ATOM 0 HG13 VAL A 26 -3.095 1.060 -2.943 1.00 7.25 H new ATOM 0 HG21 VAL A 26 -4.034 -1.392 -1.873 1.00 8.12 H new ATOM 0 HG22 VAL A 26 -4.538 -0.632 -3.401 1.00 8.12 H new ATOM 0 HG23 VAL A 26 -4.068 -2.348 -3.374 1.00 8.12 H new ATOM 417 N LYS A 27 -0.058 -1.717 -5.076 1.00 2.64 N ATOM 418 CA LYS A 27 1.332 -1.577 -5.381 1.00 4.14 C ATOM 419 C LYS A 27 1.685 -1.113 -6.752 1.00 5.58 C ATOM 420 O LYS A 27 2.680 -0.407 -6.910 1.00 4.11 O ATOM 421 CB LYS A 27 2.083 -2.883 -5.074 1.00 3.97 C ATOM 422 CG LYS A 27 2.188 -3.199 -3.581 1.00 7.45 C ATOM 423 CD LYS A 27 3.097 -4.396 -3.296 1.00 9.02 C ATOM 424 CE LYS A 27 3.243 -4.543 -1.780 1.00 12.90 C ATOM 425 NZ LYS A 27 4.146 -5.651 -1.395 1.00 15.47 N ATOM 0 H LYS A 27 -0.342 -2.673 -4.864 1.00 2.64 H new ATOM 0 HA LYS A 27 1.648 -0.762 -4.731 1.00 4.14 H new ATOM 0 HB2 LYS A 27 1.578 -3.708 -5.576 1.00 3.97 H new ATOM 0 HB3 LYS A 27 3.087 -2.821 -5.494 1.00 3.97 H new ATOM 0 HG2 LYS A 27 2.569 -2.324 -3.054 1.00 7.45 H new ATOM 0 HG3 LYS A 27 1.193 -3.401 -3.185 1.00 7.45 H new ATOM 0 HD2 LYS A 27 2.674 -5.304 -3.726 1.00 9.02 H new ATOM 0 HD3 LYS A 27 4.073 -4.249 -3.758 1.00 9.02 H new ATOM 0 HE2 LYS A 27 3.623 -3.610 -1.364 1.00 12.90 H new ATOM 0 HE3 LYS A 27 2.260 -4.712 -1.340 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 3.728 -6.180 -0.603 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 4.279 -6.289 -2.206 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 5.067 -5.264 -1.105 1.00 15.47 H new ATOM 439 N ALA A 28 0.916 -1.470 -7.796 1.00 6.61 N ATOM 440 CA ALA A 28 1.157 -0.922 -9.095 1.00 7.74 C ATOM 441 C ALA A 28 0.983 0.540 -9.326 1.00 9.17 C ATOM 442 O ALA A 28 1.486 1.120 -10.287 1.00 11.45 O ATOM 443 CB ALA A 28 0.245 -1.629 -10.111 1.00 7.68 C ATOM 0 H ALA A 28 0.138 -2.128 -7.744 1.00 6.61 H new ATOM 0 HA ALA A 28 2.228 -1.090 -9.208 1.00 7.74 H new ATOM 0 HB1 ALA A 28 0.421 -1.218 -11.105 1.00 7.68 H new ATOM 0 HB2 ALA A 28 0.464 -2.697 -10.115 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -0.798 -1.474 -9.834 1.00 7.68 H new ATOM 449 N LYS A 29 0.318 1.259 -8.404 1.00 8.96 N ATOM 450 CA LYS A 29 0.171 2.680 -8.462 1.00 7.90 C ATOM 451 C LYS A 29 1.315 3.436 -7.878 1.00 6.92 C ATOM 452 O LYS A 29 1.793 4.455 -8.374 1.00 6.87 O ATOM 453 CB LYS A 29 -1.161 3.118 -7.832 1.00 10.28 C ATOM 454 CG LYS A 29 -2.453 2.625 -8.487 1.00 14.94 C ATOM 455 CD LYS A 29 -2.971 3.439 -9.674 1.00 19.69 C ATOM 456 CE LYS A 29 -4.066 4.495 -9.514 1.00 22.63 C ATOM 457 NZ LYS A 29 -5.372 3.874 -9.198 1.00 24.98 N ATOM 0 H LYS A 29 -0.132 0.837 -7.592 1.00 8.96 H new ATOM 0 HA LYS A 29 0.166 2.934 -9.522 1.00 7.90 H new ATOM 0 HB2 LYS A 29 -1.165 2.789 -6.793 1.00 10.28 H new ATOM 0 HB3 LYS A 29 -1.185 4.208 -7.821 1.00 10.28 H new ATOM 0 HG2 LYS A 29 -2.297 1.599 -8.819 1.00 14.94 H new ATOM 0 HG3 LYS A 29 -3.233 2.598 -7.726 1.00 14.94 H new ATOM 0 HD2 LYS A 29 -2.109 3.943 -10.110 1.00 19.69 H new ATOM 0 HD3 LYS A 29 -3.330 2.723 -10.414 1.00 19.69 H new ATOM 0 HE2 LYS A 29 -3.790 5.190 -8.721 1.00 22.63 H new ATOM 0 HE3 LYS A 29 -4.150 5.076 -10.432 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 -6.136 4.547 -9.409 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 -5.497 3.017 -9.773 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 -5.401 3.622 -8.190 1.00 24.98 H new ATOM 471 N ILE A 30 1.838 2.902 -6.760 1.00 4.57 N ATOM 472 CA ILE A 30 3.028 3.245 -6.046 1.00 5.58 C ATOM 473 C ILE A 30 4.263 3.029 -6.851 1.00 7.26 C ATOM 474 O ILE A 30 5.177 3.851 -6.906 1.00 9.46 O ATOM 475 CB ILE A 30 3.139 2.630 -4.682 1.00 5.36 C ATOM 476 CG1 ILE A 30 1.888 3.023 -3.879 1.00 2.94 C ATOM 477 CG2 ILE A 30 4.387 3.044 -3.884 1.00 2.78 C ATOM 478 CD1 ILE A 30 1.492 1.879 -2.946 1.00 2.00 C ATOM 0 H ILE A 30 1.359 2.128 -6.300 1.00 4.57 H new ATOM 0 HA ILE A 30 2.933 4.316 -5.870 1.00 5.58 H new ATOM 0 HB ILE A 30 3.227 1.554 -4.834 1.00 5.36 H new ATOM 0 HG12 ILE A 30 2.085 3.925 -3.300 1.00 2.94 H new ATOM 0 HG13 ILE A 30 1.066 3.252 -4.557 1.00 2.94 H new ATOM 0 HG21 ILE A 30 4.379 2.549 -2.913 1.00 2.78 H new ATOM 0 HG22 ILE A 30 5.283 2.752 -4.432 1.00 2.78 H new ATOM 0 HG23 ILE A 30 4.385 4.125 -3.741 1.00 2.78 H new ATOM 0 HD11 ILE A 30 0.605 2.162 -2.379 1.00 2.00 H new ATOM 0 HD12 ILE A 30 1.277 0.987 -3.535 1.00 2.00 H new ATOM 0 HD13 ILE A 30 2.311 1.671 -2.258 1.00 2.00 H new ATOM 490 N GLN A 31 4.271 1.904 -7.587 1.00 7.06 N ATOM 491 CA GLN A 31 5.250 1.568 -8.574 1.00 8.67 C ATOM 492 C GLN A 31 5.215 2.436 -9.785 1.00 10.90 C ATOM 493 O GLN A 31 6.264 2.683 -10.376 1.00 9.63 O ATOM 494 CB GLN A 31 5.121 0.105 -9.031 1.00 9.12 C ATOM 495 CG GLN A 31 6.291 -0.438 -9.854 1.00 10.76 C ATOM 496 CD GLN A 31 6.027 -1.911 -10.130 1.00 13.78 C ATOM 497 OE1 GLN A 31 4.984 -2.473 -9.799 1.00 14.48 O ATOM 498 NE2 GLN A 31 7.051 -2.520 -10.786 1.00 14.76 N ATOM 0 H GLN A 31 3.552 1.187 -7.487 1.00 7.06 H new ATOM 0 HA GLN A 31 6.203 1.729 -8.069 1.00 8.67 H new ATOM 0 HB2 GLN A 31 4.999 -0.523 -8.148 1.00 9.12 H new ATOM 0 HB3 GLN A 31 4.209 0.007 -9.620 1.00 9.12 H new ATOM 0 HG2 GLN A 31 6.388 0.114 -10.789 1.00 10.76 H new ATOM 0 HG3 GLN A 31 7.229 -0.314 -9.312 1.00 10.76 H new ATOM 0 HE21 GLN A 31 7.888 -1.990 -11.029 1.00 14.76 H new ATOM 0 HE22 GLN A 31 6.982 -3.507 -11.035 1.00 14.76 H new ATOM 507 N ASP A 32 4.086 2.994 -10.260 1.00 10.93 N ATOM 508 CA ASP A 32 4.029 3.955 -11.317 1.00 14.01 C ATOM 509 C ASP A 32 4.580 5.243 -10.808 1.00 14.04 C ATOM 510 O ASP A 32 5.602 5.750 -11.268 1.00 13.39 O ATOM 511 CB ASP A 32 2.560 3.890 -11.766 1.00 18.01 C ATOM 512 CG ASP A 32 2.345 4.871 -12.910 1.00 24.33 C ATOM 513 OD1 ASP A 32 3.316 5.312 -13.581 1.00 26.29 O ATOM 514 OD2 ASP A 32 1.133 5.071 -13.193 1.00 25.17 O ATOM 0 H ASP A 32 3.166 2.762 -9.886 1.00 10.93 H new ATOM 0 HA ASP A 32 4.642 3.787 -12.203 1.00 14.01 H new ATOM 0 HB2 ASP A 32 2.309 2.879 -12.086 1.00 18.01 H new ATOM 0 HB3 ASP A 32 1.901 4.134 -10.933 1.00 18.01 H new ATOM 519 N LYS A 33 3.916 5.748 -9.753 1.00 14.22 N ATOM 520 CA LYS A 33 4.210 7.001 -9.128 1.00 14.00 C ATOM 521 C LYS A 33 5.595 7.344 -8.697 1.00 12.37 C ATOM 522 O LYS A 33 6.264 8.251 -9.189 1.00 12.17 O ATOM 523 CB LYS A 33 3.158 7.340 -8.058 1.00 18.62 C ATOM 524 CG LYS A 33 3.268 8.716 -7.399 1.00 24.00 C ATOM 525 CD LYS A 33 3.108 9.926 -8.322 1.00 27.61 C ATOM 526 CE LYS A 33 1.785 10.110 -9.068 1.00 27.64 C ATOM 527 NZ LYS A 33 0.715 10.519 -8.131 1.00 30.06 N ATOM 0 H LYS A 33 3.136 5.259 -9.314 1.00 14.22 H new ATOM 0 HA LYS A 33 4.147 7.668 -9.988 1.00 14.00 H new ATOM 0 HB2 LYS A 33 2.171 7.259 -8.513 1.00 18.62 H new ATOM 0 HB3 LYS A 33 3.212 6.583 -7.276 1.00 18.62 H new ATOM 0 HG2 LYS A 33 2.513 8.781 -6.616 1.00 24.00 H new ATOM 0 HG3 LYS A 33 4.240 8.785 -6.911 1.00 24.00 H new ATOM 0 HD2 LYS A 33 3.279 10.822 -7.725 1.00 27.61 H new ATOM 0 HD3 LYS A 33 3.904 9.882 -9.066 1.00 27.61 H new ATOM 0 HE2 LYS A 33 1.902 10.863 -9.847 1.00 27.64 H new ATOM 0 HE3 LYS A 33 1.507 9.179 -9.563 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 -0.176 10.640 -8.653 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 0.593 9.787 -7.402 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 0.975 11.418 -7.678 1.00 30.06 H new ATOM 541 N GLU A 34 6.073 6.603 -7.682 1.00 10.11 N ATOM 542 CA GLU A 34 7.365 6.767 -7.090 1.00 10.07 C ATOM 543 C GLU A 34 8.448 5.966 -7.727 1.00 9.32 C ATOM 544 O GLU A 34 9.508 6.501 -8.050 1.00 11.61 O ATOM 545 CB GLU A 34 7.411 6.467 -5.583 1.00 14.77 C ATOM 546 CG GLU A 34 6.701 7.538 -4.752 1.00 18.75 C ATOM 547 CD GLU A 34 7.521 8.764 -4.375 1.00 22.28 C ATOM 548 OE1 GLU A 34 8.321 8.609 -3.415 1.00 21.95 O ATOM 549 OE2 GLU A 34 7.523 9.853 -5.010 1.00 25.19 O ATOM 0 H GLU A 34 5.532 5.852 -7.253 1.00 10.11 H new ATOM 0 HA GLU A 34 7.548 7.827 -7.264 1.00 10.07 H new ATOM 0 HB2 GLU A 34 6.948 5.498 -5.394 1.00 14.77 H new ATOM 0 HB3 GLU A 34 8.450 6.392 -5.262 1.00 14.77 H new ATOM 0 HG2 GLU A 34 5.823 7.872 -5.305 1.00 18.75 H new ATOM 0 HG3 GLU A 34 6.341 7.074 -3.834 1.00 18.75 H new ATOM 556 N GLY A 35 8.093 4.682 -7.909 1.00 7.22 N ATOM 557 CA GLY A 35 8.986 3.743 -8.513 1.00 6.29 C ATOM 558 C GLY A 35 9.766 2.913 -7.553 1.00 6.93 C ATOM 559 O GLY A 35 10.974 3.090 -7.404 1.00 7.41 O ATOM 0 H GLY A 35 7.189 4.294 -7.638 1.00 7.22 H new ATOM 0 HA2 GLY A 35 8.411 3.081 -9.160 1.00 6.29 H new ATOM 0 HA3 GLY A 35 9.683 4.285 -9.152 1.00 6.29 H new ATOM 563 N ILE A 36 9.064 1.974 -6.894 1.00 5.86 N ATOM 564 CA ILE A 36 9.687 1.032 -6.016 1.00 6.07 C ATOM 565 C ILE A 36 9.174 -0.284 -6.490 1.00 6.36 C ATOM 566 O ILE A 36 7.965 -0.393 -6.690 1.00 6.18 O ATOM 567 CB ILE A 36 9.345 1.304 -4.581 1.00 7.47 C ATOM 568 CG1 ILE A 36 9.736 2.687 -4.035 1.00 8.52 C ATOM 569 CG2 ILE A 36 10.098 0.291 -3.704 1.00 7.36 C ATOM 570 CD1 ILE A 36 8.823 3.207 -2.925 1.00 9.49 C ATOM 0 H ILE A 36 8.053 1.867 -6.971 1.00 5.86 H new ATOM 0 HA ILE A 36 10.776 1.079 -6.043 1.00 6.07 H new ATOM 0 HB ILE A 36 8.258 1.238 -4.546 1.00 7.47 H new ATOM 0 HG12 ILE A 36 10.757 2.640 -3.657 1.00 8.52 H new ATOM 0 HG13 ILE A 36 9.733 3.403 -4.857 1.00 8.52 H new ATOM 0 HG21 ILE A 36 9.863 0.472 -2.655 1.00 7.36 H new ATOM 0 HG22 ILE A 36 9.795 -0.720 -3.975 1.00 7.36 H new ATOM 0 HG23 ILE A 36 11.171 0.402 -3.859 1.00 7.36 H new ATOM 0 HD11 ILE A 36 9.170 4.187 -2.598 1.00 9.49 H new ATOM 0 HD12 ILE A 36 7.803 3.290 -3.302 1.00 9.49 H new ATOM 0 HD13 ILE A 36 8.843 2.515 -2.083 1.00 9.49 H new ATOM 582 N PRO A 37 9.909 -1.333 -6.713 1.00 8.65 N ATOM 583 CA PRO A 37 9.284 -2.494 -7.277 1.00 9.18 C ATOM 584 C PRO A 37 8.608 -3.342 -6.256 1.00 9.85 C ATOM 585 O PRO A 37 8.926 -3.148 -5.084 1.00 8.51 O ATOM 586 CB PRO A 37 10.435 -3.252 -7.935 1.00 11.42 C ATOM 587 CG PRO A 37 11.729 -2.714 -7.302 1.00 9.27 C ATOM 588 CD PRO A 37 11.349 -1.277 -6.910 1.00 8.33 C ATOM 0 HA PRO A 37 8.493 -2.218 -7.974 1.00 9.18 H new ATOM 0 HB2 PRO A 37 10.338 -4.325 -7.769 1.00 11.42 H new ATOM 0 HB3 PRO A 37 10.436 -3.096 -9.014 1.00 11.42 H new ATOM 0 HG2 PRO A 37 12.030 -3.303 -6.435 1.00 9.27 H new ATOM 0 HG3 PRO A 37 12.561 -2.734 -8.005 1.00 9.27 H new ATOM 0 HD2 PRO A 37 11.864 -0.962 -6.002 1.00 8.33 H new ATOM 0 HD3 PRO A 37 11.617 -0.566 -7.692 1.00 8.33 H new ATOM 596 N PRO A 38 7.661 -4.183 -6.549 1.00 8.71 N ATOM 597 CA PRO A 38 6.643 -4.581 -5.619 1.00 9.08 C ATOM 598 C PRO A 38 7.195 -5.511 -4.594 1.00 9.28 C ATOM 599 O PRO A 38 6.525 -5.640 -3.571 1.00 6.50 O ATOM 600 CB PRO A 38 5.655 -5.414 -6.432 1.00 10.31 C ATOM 601 CG PRO A 38 6.394 -5.783 -7.727 1.00 10.81 C ATOM 602 CD PRO A 38 7.335 -4.581 -7.910 1.00 12.00 C ATOM 0 HA PRO A 38 6.217 -3.703 -5.134 1.00 9.08 H new ATOM 0 HB2 PRO A 38 5.352 -6.307 -5.885 1.00 10.31 H new ATOM 0 HB3 PRO A 38 4.748 -4.848 -6.646 1.00 10.31 H new ATOM 0 HG2 PRO A 38 6.943 -6.720 -7.631 1.00 10.81 H new ATOM 0 HG3 PRO A 38 5.711 -5.898 -8.568 1.00 10.81 H new ATOM 0 HD2 PRO A 38 8.228 -4.855 -8.471 1.00 12.00 H new ATOM 0 HD3 PRO A 38 6.850 -3.773 -8.457 1.00 12.00 H new ATOM 610 N ASP A 39 8.325 -6.212 -4.799 1.00 11.20 N ATOM 611 CA ASP A 39 9.082 -6.939 -3.828 1.00 14.96 C ATOM 612 C ASP A 39 9.696 -6.056 -2.797 1.00 13.99 C ATOM 613 O ASP A 39 9.766 -6.405 -1.620 1.00 13.75 O ATOM 614 CB ASP A 39 10.238 -7.709 -4.489 1.00 24.16 C ATOM 615 CG ASP A 39 11.243 -6.893 -5.289 1.00 31.06 C ATOM 616 OD1 ASP A 39 10.823 -6.245 -6.284 1.00 34.22 O ATOM 617 OD2 ASP A 39 12.456 -6.868 -4.948 1.00 35.55 O ATOM 0 H ASP A 39 8.744 -6.274 -5.727 1.00 11.20 H new ATOM 0 HA ASP A 39 8.368 -7.615 -3.359 1.00 14.96 H new ATOM 0 HB2 ASP A 39 10.780 -8.243 -3.708 1.00 24.16 H new ATOM 0 HB3 ASP A 39 9.809 -8.462 -5.151 1.00 24.16 H new ATOM 622 N GLN A 40 10.240 -4.894 -3.202 1.00 11.60 N ATOM 623 CA GLN A 40 10.828 -3.944 -2.309 1.00 10.76 C ATOM 624 C GLN A 40 9.806 -3.136 -1.586 1.00 8.01 C ATOM 625 O GLN A 40 10.084 -2.556 -0.538 1.00 8.96 O ATOM 626 CB GLN A 40 11.753 -3.072 -3.174 1.00 11.14 C ATOM 627 CG GLN A 40 12.719 -2.191 -2.379 1.00 14.85 C ATOM 628 CD GLN A 40 13.682 -1.391 -3.245 1.00 16.11 C ATOM 629 OE1 GLN A 40 13.655 -0.161 -3.219 1.00 20.52 O ATOM 630 NE2 GLN A 40 14.554 -2.156 -3.955 1.00 18.16 N ATOM 0 H GLN A 40 10.272 -4.607 -4.180 1.00 11.60 H new ATOM 0 HA GLN A 40 11.386 -4.446 -1.518 1.00 10.76 H new ATOM 0 HB2 GLN A 40 12.331 -3.720 -3.833 1.00 11.14 H new ATOM 0 HB3 GLN A 40 11.140 -2.434 -3.811 1.00 11.14 H new ATOM 0 HG2 GLN A 40 12.142 -1.501 -1.763 1.00 14.85 H new ATOM 0 HG3 GLN A 40 13.294 -2.821 -1.700 1.00 14.85 H new ATOM 0 HE21 GLN A 40 14.494 -3.173 -3.910 1.00 18.16 H new ATOM 0 HE22 GLN A 40 15.268 -1.713 -4.533 1.00 18.16 H new ATOM 639 N GLN A 41 8.659 -2.799 -2.202 1.00 6.52 N ATOM 640 CA GLN A 41 7.551 -2.300 -1.448 1.00 3.87 C ATOM 641 C GLN A 41 6.933 -3.109 -0.360 1.00 4.79 C ATOM 642 O GLN A 41 6.435 -4.189 -0.674 1.00 6.34 O ATOM 643 CB GLN A 41 6.306 -1.961 -2.284 1.00 4.20 C ATOM 644 CG GLN A 41 6.656 -1.219 -3.575 1.00 3.20 C ATOM 645 CD GLN A 41 5.319 -0.854 -4.206 1.00 4.89 C ATOM 646 OE1 GLN A 41 4.285 -0.698 -3.558 1.00 5.21 O ATOM 647 NE2 GLN A 41 5.322 -0.703 -5.557 1.00 7.13 N ATOM 0 H GLN A 41 8.499 -2.870 -3.207 1.00 6.52 H new ATOM 0 HA GLN A 41 8.110 -1.466 -1.024 1.00 3.87 H new ATOM 0 HB2 GLN A 41 5.775 -2.881 -2.529 1.00 4.20 H new ATOM 0 HB3 GLN A 41 5.627 -1.350 -1.689 1.00 4.20 H new ATOM 0 HG2 GLN A 41 7.249 -0.328 -3.368 1.00 3.20 H new ATOM 0 HG3 GLN A 41 7.247 -1.847 -4.242 1.00 3.20 H new ATOM 0 HE21 GLN A 41 6.186 -0.835 -6.083 1.00 7.13 H new ATOM 0 HE22 GLN A 41 4.460 -0.458 -6.045 1.00 7.13 H new ATOM 656 N ARG A 42 6.857 -2.560 0.866 1.00 5.73 N ATOM 657 CA ARG A 42 6.209 -3.247 1.939 1.00 6.97 C ATOM 658 C ARG A 42 5.192 -2.347 2.553 1.00 7.15 C ATOM 659 O ARG A 42 5.508 -1.255 3.023 1.00 7.33 O ATOM 660 CB ARG A 42 7.206 -3.843 2.947 1.00 13.23 C ATOM 661 CG ARG A 42 6.612 -4.660 4.097 1.00 21.27 C ATOM 662 CD ARG A 42 7.677 -4.701 5.195 1.00 26.14 C ATOM 663 NE ARG A 42 7.308 -5.717 6.220 1.00 32.26 N ATOM 664 CZ ARG A 42 7.791 -5.706 7.497 1.00 34.32 C ATOM 665 NH1 ARG A 42 8.757 -4.841 7.923 1.00 35.30 N ATOM 666 NH2 ARG A 42 7.485 -6.712 8.368 1.00 36.39 N ATOM 0 H ARG A 42 7.241 -1.648 1.113 1.00 5.73 H new ATOM 0 HA ARG A 42 5.685 -4.117 1.543 1.00 6.97 H new ATOM 0 HB2 ARG A 42 7.903 -4.479 2.401 1.00 13.23 H new ATOM 0 HB3 ARG A 42 7.788 -3.026 3.374 1.00 13.23 H new ATOM 0 HG2 ARG A 42 5.693 -4.202 4.464 1.00 21.27 H new ATOM 0 HG3 ARG A 42 6.356 -5.667 3.766 1.00 21.27 H new ATOM 0 HD2 ARG A 42 8.648 -4.943 4.763 1.00 26.14 H new ATOM 0 HD3 ARG A 42 7.771 -3.720 5.660 1.00 26.14 H new ATOM 0 HE ARG A 42 6.661 -6.459 5.954 1.00 32.26 H new ATOM 0 HH11 ARG A 42 9.153 -4.160 7.275 1.00 35.30 H new ATOM 0 HH12 ARG A 42 9.082 -4.875 8.889 1.00 35.30 H new ATOM 0 HH21 ARG A 42 6.889 -7.483 8.067 1.00 36.39 H new ATOM 0 HH22 ARG A 42 7.852 -6.692 9.319 1.00 36.39 H new ATOM 680 N LEU A 43 3.899 -2.715 2.567 1.00 4.65 N ATOM 681 CA LEU A 43 2.836 -1.866 3.007 1.00 3.51 C ATOM 682 C LEU A 43 2.314 -2.455 4.272 1.00 5.56 C ATOM 683 O LEU A 43 1.701 -3.521 4.239 1.00 4.19 O ATOM 684 CB LEU A 43 1.765 -1.824 1.904 1.00 3.74 C ATOM 685 CG LEU A 43 2.070 -1.141 0.561 1.00 6.32 C ATOM 686 CD1 LEU A 43 0.943 -1.550 -0.402 1.00 6.41 C ATOM 687 CD2 LEU A 43 2.178 0.377 0.788 1.00 9.55 C ATOM 0 H LEU A 43 3.582 -3.635 2.262 1.00 4.65 H new ATOM 0 HA LEU A 43 3.159 -0.842 3.194 1.00 3.51 H new ATOM 0 HB2 LEU A 43 1.483 -2.854 1.687 1.00 3.74 H new ATOM 0 HB3 LEU A 43 0.886 -1.335 2.324 1.00 3.74 H new ATOM 0 HG LEU A 43 3.021 -1.446 0.125 1.00 6.32 H new ATOM 0 HD11 LEU A 43 1.112 -1.090 -1.376 1.00 6.41 H new ATOM 0 HD12 LEU A 43 0.932 -2.635 -0.510 1.00 6.41 H new ATOM 0 HD13 LEU A 43 -0.015 -1.216 -0.004 1.00 6.41 H new ATOM 0 HD21 LEU A 43 2.394 0.872 -0.159 1.00 9.55 H new ATOM 0 HD22 LEU A 43 1.236 0.753 1.187 1.00 9.55 H new ATOM 0 HD23 LEU A 43 2.980 0.583 1.497 1.00 9.55 H new ATOM 699 N ILE A 44 2.396 -1.645 5.343 1.00 4.58 N ATOM 700 CA ILE A 44 1.972 -1.865 6.691 1.00 5.55 C ATOM 701 C ILE A 44 0.735 -1.112 7.041 1.00 5.46 C ATOM 702 O ILE A 44 0.733 0.114 7.135 1.00 6.04 O ATOM 703 CB ILE A 44 3.097 -1.602 7.647 1.00 6.80 C ATOM 704 CG1 ILE A 44 4.450 -2.273 7.354 1.00 10.31 C ATOM 705 CG2 ILE A 44 2.606 -2.097 9.018 1.00 7.39 C ATOM 706 CD1 ILE A 44 4.435 -3.783 7.117 1.00 13.90 C ATOM 0 H ILE A 44 2.813 -0.719 5.246 1.00 4.58 H new ATOM 0 HA ILE A 44 1.699 -2.917 6.779 1.00 5.55 H new ATOM 0 HB ILE A 44 3.314 -0.536 7.575 1.00 6.80 H new ATOM 0 HG12 ILE A 44 4.882 -1.796 6.475 1.00 10.31 H new ATOM 0 HG13 ILE A 44 5.119 -2.067 8.190 1.00 10.31 H new ATOM 0 HG21 ILE A 44 3.384 -1.933 9.764 1.00 7.39 H new ATOM 0 HG22 ILE A 44 1.709 -1.548 9.303 1.00 7.39 H new ATOM 0 HG23 ILE A 44 2.377 -3.161 8.960 1.00 7.39 H new ATOM 0 HD11 ILE A 44 5.449 -4.131 6.922 1.00 13.90 H new ATOM 0 HD12 ILE A 44 4.043 -4.286 8.001 1.00 13.90 H new ATOM 0 HD13 ILE A 44 3.802 -4.010 6.259 1.00 13.90 H new ATOM 718 N PHE A 45 -0.401 -1.793 7.279 1.00 6.75 N ATOM 719 CA PHE A 45 -1.560 -1.226 7.895 1.00 4.70 C ATOM 720 C PHE A 45 -1.518 -1.635 9.327 1.00 6.34 C ATOM 721 O PHE A 45 -1.452 -2.796 9.726 1.00 5.45 O ATOM 722 CB PHE A 45 -2.843 -1.744 7.223 1.00 5.51 C ATOM 723 CG PHE A 45 -4.159 -1.311 7.772 1.00 5.98 C ATOM 724 CD1 PHE A 45 -4.458 -0.007 8.090 1.00 6.86 C ATOM 725 CD2 PHE A 45 -5.156 -2.239 7.956 1.00 5.87 C ATOM 726 CE1 PHE A 45 -5.705 0.365 8.533 1.00 6.68 C ATOM 727 CE2 PHE A 45 -6.444 -1.875 8.273 1.00 6.64 C ATOM 728 CZ PHE A 45 -6.727 -0.555 8.533 1.00 6.84 C ATOM 0 H PHE A 45 -0.516 -2.776 7.033 1.00 6.75 H new ATOM 0 HA PHE A 45 -1.565 -0.141 7.794 1.00 4.70 H new ATOM 0 HB2 PHE A 45 -2.809 -1.451 6.174 1.00 5.51 H new ATOM 0 HB3 PHE A 45 -2.815 -2.833 7.250 1.00 5.51 H new ATOM 0 HD1 PHE A 45 -3.691 0.747 7.989 1.00 6.86 H new ATOM 0 HD2 PHE A 45 -4.921 -3.288 7.848 1.00 5.87 H new ATOM 0 HE1 PHE A 45 -5.881 1.373 8.879 1.00 6.68 H new ATOM 0 HE2 PHE A 45 -7.226 -2.619 8.317 1.00 6.64 H new ATOM 0 HZ PHE A 45 -7.741 -0.244 8.735 1.00 6.84 H new ATOM 738 N ALA A 46 -1.491 -0.603 10.189 1.00 6.53 N ATOM 739 CA ALA A 46 -1.398 -0.813 11.601 1.00 7.15 C ATOM 740 C ALA A 46 -0.134 -1.431 12.091 1.00 9.00 C ATOM 741 O ALA A 46 0.943 -0.897 12.355 1.00 11.15 O ATOM 742 CB ALA A 46 -2.568 -1.512 12.313 1.00 8.99 C ATOM 0 H ALA A 46 -1.534 0.377 9.909 1.00 6.53 H new ATOM 0 HA ALA A 46 -1.431 0.239 11.885 1.00 7.15 H new ATOM 0 HB1 ALA A 46 -2.348 -1.597 13.377 1.00 8.99 H new ATOM 0 HB2 ALA A 46 -3.478 -0.928 12.176 1.00 8.99 H new ATOM 0 HB3 ALA A 46 -2.709 -2.507 11.891 1.00 8.99 H new ATOM 748 N GLY A 47 -0.203 -2.740 12.392 1.00 9.35 N ATOM 749 CA GLY A 47 0.982 -3.536 12.471 1.00 11.68 C ATOM 750 C GLY A 47 0.697 -4.889 11.915 1.00 11.14 C ATOM 751 O GLY A 47 0.966 -5.900 12.561 1.00 13.93 O ATOM 0 H GLY A 47 -1.070 -3.243 12.579 1.00 9.35 H new ATOM 0 HA2 GLY A 47 1.791 -3.063 11.914 1.00 11.68 H new ATOM 0 HA3 GLY A 47 1.313 -3.617 13.506 1.00 11.68 H new ATOM 755 N LYS A 48 0.203 -4.970 10.667 1.00 10.47 N ATOM 756 CA LYS A 48 0.170 -6.145 9.853 1.00 8.82 C ATOM 757 C LYS A 48 0.625 -5.737 8.494 1.00 7.68 C ATOM 758 O LYS A 48 0.170 -4.742 7.932 1.00 6.47 O ATOM 759 CB LYS A 48 -1.316 -6.530 9.755 1.00 9.74 C ATOM 760 CG LYS A 48 -1.409 -7.952 9.199 1.00 14.14 C ATOM 761 CD LYS A 48 -2.803 -8.584 9.223 1.00 16.32 C ATOM 762 CE LYS A 48 -3.167 -9.171 10.589 1.00 20.04 C ATOM 763 NZ LYS A 48 -4.544 -9.705 10.496 1.00 23.92 N ATOM 0 H LYS A 48 -0.200 -4.160 10.196 1.00 10.47 H new ATOM 0 HA LYS A 48 0.783 -6.957 10.244 1.00 8.82 H new ATOM 0 HB2 LYS A 48 -1.788 -6.474 10.736 1.00 9.74 H new ATOM 0 HB3 LYS A 48 -1.847 -5.833 9.106 1.00 9.74 H new ATOM 0 HG2 LYS A 48 -1.051 -7.944 8.169 1.00 14.14 H new ATOM 0 HG3 LYS A 48 -0.731 -8.590 9.767 1.00 14.14 H new ATOM 0 HD2 LYS A 48 -3.542 -7.832 8.948 1.00 16.32 H new ATOM 0 HD3 LYS A 48 -2.853 -9.371 8.470 1.00 16.32 H new ATOM 0 HE2 LYS A 48 -2.468 -9.961 10.864 1.00 20.04 H new ATOM 0 HE3 LYS A 48 -3.105 -8.406 11.363 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 -4.821 -10.112 11.412 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 -5.198 -8.936 10.247 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 -4.582 -10.443 9.764 1.00 23.92 H new ATOM 777 N GLN A 49 1.446 -6.584 7.848 1.00 8.89 N ATOM 778 CA GLN A 49 1.698 -6.444 6.447 1.00 7.18 C ATOM 779 C GLN A 49 0.612 -7.075 5.645 1.00 8.23 C ATOM 780 O GLN A 49 0.225 -8.220 5.874 1.00 9.70 O ATOM 781 CB GLN A 49 3.042 -7.123 6.136 1.00 11.67 C ATOM 782 CG GLN A 49 3.678 -7.053 4.746 1.00 15.82 C ATOM 783 CD GLN A 49 4.815 -8.064 4.734 1.00 20.21 C ATOM 784 OE1 GLN A 49 5.956 -7.899 5.163 1.00 23.23 O ATOM 785 NE2 GLN A 49 4.583 -9.254 4.118 1.00 20.67 N ATOM 0 H GLN A 49 1.933 -7.362 8.293 1.00 8.89 H new ATOM 0 HA GLN A 49 1.732 -5.387 6.185 1.00 7.18 H new ATOM 0 HB2 GLN A 49 3.771 -6.716 6.837 1.00 11.67 H new ATOM 0 HB3 GLN A 49 2.924 -8.180 6.376 1.00 11.67 H new ATOM 0 HG2 GLN A 49 2.945 -7.285 3.973 1.00 15.82 H new ATOM 0 HG3 GLN A 49 4.050 -6.049 4.541 1.00 15.82 H new ATOM 0 HE21 GLN A 49 3.659 -9.460 3.738 1.00 20.67 H new ATOM 0 HE22 GLN A 49 5.333 -9.941 4.036 1.00 20.67 H new ATOM 794 N LEU A 50 0.132 -6.355 4.615 1.00 6.51 N ATOM 795 CA LEU A 50 -0.956 -6.820 3.812 1.00 7.41 C ATOM 796 C LEU A 50 -0.623 -7.857 2.795 1.00 8.27 C ATOM 797 O LEU A 50 0.419 -7.719 2.156 1.00 8.34 O ATOM 798 CB LEU A 50 -1.622 -5.634 3.094 1.00 7.13 C ATOM 799 CG LEU A 50 -2.212 -4.545 4.006 1.00 7.53 C ATOM 800 CD1 LEU A 50 -2.759 -5.161 5.304 1.00 9.11 C ATOM 801 CD2 LEU A 50 -1.305 -3.312 4.156 1.00 8.14 C ATOM 0 H LEU A 50 0.500 -5.445 4.337 1.00 6.51 H new ATOM 0 HA LEU A 50 -1.624 -7.305 4.524 1.00 7.41 H new ATOM 0 HB2 LEU A 50 -0.885 -5.171 2.437 1.00 7.13 H new ATOM 0 HB3 LEU A 50 -2.419 -6.020 2.458 1.00 7.13 H new ATOM 0 HG LEU A 50 -3.083 -4.112 3.514 1.00 7.53 H new ATOM 0 HD11 LEU A 50 -3.172 -4.374 5.935 1.00 9.11 H new ATOM 0 HD12 LEU A 50 -3.541 -5.881 5.064 1.00 9.11 H new ATOM 0 HD13 LEU A 50 -1.952 -5.666 5.835 1.00 9.11 H new ATOM 0 HD21 LEU A 50 -1.784 -2.586 4.812 1.00 8.14 H new ATOM 0 HD22 LEU A 50 -0.349 -3.613 4.585 1.00 8.14 H new ATOM 0 HD23 LEU A 50 -1.138 -2.862 3.177 1.00 8.14 H new ATOM 813 N GLU A 51 -1.365 -8.974 2.698 1.00 9.43 N ATOM 814 CA GLU A 51 -0.947 -9.983 1.774 1.00 11.90 C ATOM 815 C GLU A 51 -1.290 -9.532 0.396 1.00 11.49 C ATOM 816 O GLU A 51 -2.171 -8.727 0.101 1.00 9.88 O ATOM 817 CB GLU A 51 -1.541 -11.380 2.020 1.00 16.56 C ATOM 818 CG GLU A 51 -0.940 -12.172 3.183 1.00 26.06 C ATOM 819 CD GLU A 51 -1.698 -13.447 3.520 1.00 29.86 C ATOM 820 OE1 GLU A 51 -2.717 -13.279 4.242 1.00 32.13 O ATOM 821 OE2 GLU A 51 -1.302 -14.546 3.047 1.00 33.44 O ATOM 0 H GLU A 51 -2.212 -9.175 3.229 1.00 9.43 H new ATOM 0 HA GLU A 51 0.127 -10.101 1.915 1.00 11.90 H new ATOM 0 HB2 GLU A 51 -2.611 -11.272 2.196 1.00 16.56 H new ATOM 0 HB3 GLU A 51 -1.425 -11.967 1.109 1.00 16.56 H new ATOM 0 HG2 GLU A 51 0.091 -12.428 2.940 1.00 26.06 H new ATOM 0 HG3 GLU A 51 -0.911 -11.534 4.067 1.00 26.06 H new ATOM 828 N ASP A 52 -0.648 -10.099 -0.641 1.00 12.71 N ATOM 829 CA ASP A 52 -0.646 -9.642 -1.996 1.00 16.56 C ATOM 830 C ASP A 52 -1.990 -9.849 -2.607 1.00 15.83 C ATOM 831 O ASP A 52 -2.523 -8.906 -3.189 1.00 17.21 O ATOM 832 CB ASP A 52 0.368 -10.446 -2.827 1.00 21.05 C ATOM 833 CG ASP A 52 1.799 -10.262 -2.341 1.00 25.12 C ATOM 834 OD1 ASP A 52 2.092 -9.683 -1.261 1.00 25.82 O ATOM 835 OD2 ASP A 52 2.717 -10.805 -3.012 1.00 28.37 O ATOM 0 H ASP A 52 -0.087 -10.942 -0.521 1.00 12.71 H new ATOM 0 HA ASP A 52 -0.383 -8.584 -1.993 1.00 16.56 H new ATOM 0 HB2 ASP A 52 0.108 -11.504 -2.787 1.00 21.05 H new ATOM 0 HB3 ASP A 52 0.300 -10.140 -3.871 1.00 21.05 H new ATOM 840 N GLY A 53 -2.551 -11.070 -2.554 1.00 15.00 N ATOM 841 CA GLY A 53 -3.596 -11.629 -3.353 1.00 11.77 C ATOM 842 C GLY A 53 -4.917 -11.604 -2.666 1.00 11.10 C ATOM 843 O GLY A 53 -5.808 -12.377 -3.014 1.00 11.25 O ATOM 0 H GLY A 53 -2.228 -11.746 -1.862 1.00 15.00 H new ATOM 0 HA2 GLY A 53 -3.667 -11.077 -4.290 1.00 11.77 H new ATOM 0 HA3 GLY A 53 -3.343 -12.658 -3.608 1.00 11.77 H new ATOM 847 N ARG A 54 -4.997 -10.659 -1.712 1.00 8.53 N ATOM 848 CA ARG A 54 -6.164 -10.410 -0.925 1.00 9.05 C ATOM 849 C ARG A 54 -6.613 -9.026 -1.246 1.00 8.96 C ATOM 850 O ARG A 54 -5.893 -8.161 -1.743 1.00 11.60 O ATOM 851 CB ARG A 54 -6.052 -10.629 0.593 1.00 7.97 C ATOM 852 CG ARG A 54 -5.358 -11.951 0.924 1.00 9.62 C ATOM 853 CD ARG A 54 -5.758 -12.571 2.264 1.00 12.20 C ATOM 854 NE ARG A 54 -4.755 -13.580 2.708 1.00 18.23 N ATOM 855 CZ ARG A 54 -4.899 -14.881 2.321 1.00 22.08 C ATOM 856 NH1 ARG A 54 -5.854 -15.363 1.473 1.00 23.38 N ATOM 857 NH2 ARG A 54 -4.084 -15.822 2.882 1.00 25.50 N ATOM 0 H ARG A 54 -4.217 -10.044 -1.480 1.00 8.53 H new ATOM 0 HA ARG A 54 -6.895 -11.171 -1.200 1.00 9.05 H new ATOM 0 HB2 ARG A 54 -5.496 -9.804 1.040 1.00 7.97 H new ATOM 0 HB3 ARG A 54 -7.048 -10.620 1.037 1.00 7.97 H new ATOM 0 HG2 ARG A 54 -5.574 -12.666 0.130 1.00 9.62 H new ATOM 0 HG3 ARG A 54 -4.280 -11.789 0.923 1.00 9.62 H new ATOM 0 HD2 ARG A 54 -5.850 -11.789 3.017 1.00 12.20 H new ATOM 0 HD3 ARG A 54 -6.737 -13.042 2.173 1.00 12.20 H new ATOM 0 HE ARG A 54 -3.969 -13.301 3.295 1.00 18.23 H new ATOM 0 HH11 ARG A 54 -6.543 -14.729 1.068 1.00 23.38 H new ATOM 0 HH12 ARG A 54 -5.878 -16.357 1.244 1.00 23.38 H new ATOM 0 HH21 ARG A 54 -3.387 -15.546 3.574 1.00 25.50 H new ATOM 0 HH22 ARG A 54 -4.172 -16.801 2.609 1.00 25.50 H new ATOM 871 N THR A 55 -7.890 -8.748 -0.932 1.00 9.05 N ATOM 872 CA THR A 55 -8.447 -7.457 -1.195 1.00 9.03 C ATOM 873 C THR A 55 -8.387 -6.536 -0.025 1.00 8.15 C ATOM 874 O THR A 55 -7.794 -6.760 1.029 1.00 5.91 O ATOM 875 CB THR A 55 -9.815 -7.505 -1.808 1.00 11.15 C ATOM 876 OG1 THR A 55 -10.839 -7.810 -0.872 1.00 11.95 O ATOM 877 CG2 THR A 55 -9.960 -8.560 -2.917 1.00 11.71 C ATOM 0 H THR A 55 -8.533 -9.411 -0.499 1.00 9.05 H new ATOM 0 HA THR A 55 -7.793 -7.028 -1.954 1.00 9.03 H new ATOM 0 HB THR A 55 -9.927 -6.498 -2.209 1.00 11.15 H new ATOM 0 HG1 THR A 55 -10.633 -8.659 -0.427 1.00 11.95 H new ATOM 0 HG21 THR A 55 -10.976 -8.535 -3.312 1.00 11.71 H new ATOM 0 HG22 THR A 55 -9.253 -8.345 -3.719 1.00 11.71 H new ATOM 0 HG23 THR A 55 -9.754 -9.549 -2.508 1.00 11.71 H new ATOM 885 N LEU A 56 -8.855 -5.292 -0.227 1.00 6.91 N ATOM 886 CA LEU A 56 -8.864 -4.330 0.831 1.00 8.29 C ATOM 887 C LEU A 56 -9.987 -4.540 1.788 1.00 8.05 C ATOM 888 O LEU A 56 -9.882 -4.350 2.998 1.00 10.17 O ATOM 889 CB LEU A 56 -9.034 -2.924 0.232 1.00 6.60 C ATOM 890 CG LEU A 56 -7.756 -2.454 -0.483 1.00 7.73 C ATOM 891 CD1 LEU A 56 -7.516 -3.079 -1.867 1.00 8.64 C ATOM 892 CD2 LEU A 56 -7.720 -0.920 -0.588 1.00 9.85 C ATOM 0 H LEU A 56 -9.225 -4.954 -1.115 1.00 6.91 H new ATOM 0 HA LEU A 56 -7.921 -4.441 1.367 1.00 8.29 H new ATOM 0 HB2 LEU A 56 -9.866 -2.926 -0.473 1.00 6.60 H new ATOM 0 HB3 LEU A 56 -9.289 -2.219 1.023 1.00 6.60 H new ATOM 0 HG LEU A 56 -6.941 -2.811 0.147 1.00 7.73 H new ATOM 0 HD11 LEU A 56 -6.592 -2.685 -2.289 1.00 8.64 H new ATOM 0 HD12 LEU A 56 -7.437 -4.162 -1.769 1.00 8.64 H new ATOM 0 HD13 LEU A 56 -8.349 -2.834 -2.526 1.00 8.64 H new ATOM 0 HD21 LEU A 56 -6.807 -0.611 -1.097 1.00 9.85 H new ATOM 0 HD22 LEU A 56 -8.585 -0.574 -1.153 1.00 9.85 H new ATOM 0 HD23 LEU A 56 -7.742 -0.486 0.412 1.00 9.85 H new ATOM 904 N SER A 57 -11.097 -5.087 1.260 1.00 8.92 N ATOM 905 CA SER A 57 -12.185 -5.564 2.056 1.00 9.00 C ATOM 906 C SER A 57 -11.855 -6.684 2.982 1.00 9.44 C ATOM 907 O SER A 57 -12.546 -6.849 3.987 1.00 10.91 O ATOM 908 CB SER A 57 -13.408 -5.897 1.186 1.00 10.32 C ATOM 909 OG SER A 57 -13.677 -4.827 0.291 1.00 13.59 O ATOM 0 H SER A 57 -11.241 -5.200 0.257 1.00 8.92 H new ATOM 0 HA SER A 57 -12.430 -4.731 2.714 1.00 9.00 H new ATOM 0 HB2 SER A 57 -13.226 -6.814 0.625 1.00 10.32 H new ATOM 0 HB3 SER A 57 -14.276 -6.078 1.820 1.00 10.32 H new ATOM 0 HG SER A 57 -14.456 -5.049 -0.260 1.00 13.59 H new ATOM 915 N ASP A 58 -10.755 -7.422 2.754 1.00 9.11 N ATOM 916 CA ASP A 58 -10.440 -8.580 3.532 1.00 7.91 C ATOM 917 C ASP A 58 -9.882 -8.085 4.822 1.00 9.12 C ATOM 918 O ASP A 58 -10.287 -8.512 5.902 1.00 8.61 O ATOM 919 CB ASP A 58 -9.361 -9.449 2.863 1.00 8.41 C ATOM 920 CG ASP A 58 -10.038 -10.376 1.865 1.00 11.50 C ATOM 921 OD1 ASP A 58 -10.195 -9.922 0.700 1.00 10.05 O ATOM 922 OD2 ASP A 58 -10.330 -11.559 2.185 1.00 11.70 O ATOM 0 H ASP A 58 -10.076 -7.214 2.022 1.00 9.11 H new ATOM 0 HA ASP A 58 -11.338 -9.186 3.651 1.00 7.91 H new ATOM 0 HB2 ASP A 58 -8.627 -8.820 2.359 1.00 8.41 H new ATOM 0 HB3 ASP A 58 -8.822 -10.028 3.613 1.00 8.41 H new ATOM 927 N TYR A 59 -8.963 -7.115 4.669 1.00 7.97 N ATOM 928 CA TYR A 59 -8.290 -6.524 5.784 1.00 8.45 C ATOM 929 C TYR A 59 -9.154 -5.603 6.574 1.00 10.98 C ATOM 930 O TYR A 59 -9.003 -5.476 7.788 1.00 12.95 O ATOM 931 CB TYR A 59 -7.120 -5.690 5.235 1.00 7.94 C ATOM 932 CG TYR A 59 -6.044 -6.678 4.939 1.00 6.91 C ATOM 933 CD1 TYR A 59 -5.448 -7.376 5.963 1.00 6.98 C ATOM 934 CD2 TYR A 59 -5.629 -6.910 3.649 1.00 4.59 C ATOM 935 CE1 TYR A 59 -4.595 -8.419 5.689 1.00 6.52 C ATOM 936 CE2 TYR A 59 -4.848 -8.002 3.352 1.00 5.39 C ATOM 937 CZ TYR A 59 -4.366 -8.776 4.381 1.00 6.76 C ATOM 938 OH TYR A 59 -3.747 -10.022 4.144 1.00 7.63 O ATOM 0 H TYR A 59 -8.684 -6.737 3.764 1.00 7.97 H new ATOM 0 HA TYR A 59 -7.976 -7.335 6.441 1.00 8.45 H new ATOM 0 HB2 TYR A 59 -7.412 -5.144 4.338 1.00 7.94 H new ATOM 0 HB3 TYR A 59 -6.787 -4.951 5.963 1.00 7.94 H new ATOM 0 HD1 TYR A 59 -5.651 -7.103 6.988 1.00 6.98 H new ATOM 0 HD2 TYR A 59 -5.919 -6.229 2.862 1.00 4.59 H new ATOM 0 HE1 TYR A 59 -4.110 -8.952 6.493 1.00 6.52 H new ATOM 0 HE2 TYR A 59 -4.617 -8.248 2.326 1.00 5.39 H new ATOM 0 HH TYR A 59 -4.370 -10.745 4.369 1.00 7.63 H new ATOM 948 N ASN A 60 -10.085 -4.969 5.840 1.00 12.38 N ATOM 949 CA ASN A 60 -11.072 -4.007 6.222 1.00 13.94 C ATOM 950 C ASN A 60 -10.438 -2.660 6.148 1.00 14.16 C ATOM 951 O ASN A 60 -10.426 -1.895 7.110 1.00 14.26 O ATOM 952 CB ASN A 60 -11.822 -4.240 7.544 1.00 19.23 C ATOM 953 CG ASN A 60 -13.015 -3.310 7.708 1.00 22.65 C ATOM 954 OD1 ASN A 60 -13.843 -3.107 6.821 1.00 25.45 O ATOM 955 ND2 ASN A 60 -13.206 -2.654 8.884 1.00 24.09 N ATOM 0 H ASN A 60 -10.150 -5.162 4.840 1.00 12.38 H new ATOM 0 HA ASN A 60 -11.893 -4.111 5.512 1.00 13.94 H new ATOM 0 HB2 ASN A 60 -12.163 -5.274 7.587 1.00 19.23 H new ATOM 0 HB3 ASN A 60 -11.135 -4.096 8.378 1.00 19.23 H new ATOM 0 HD21 ASN A 60 -14.005 -2.031 8.996 1.00 24.09 H new ATOM 0 HD22 ASN A 60 -12.550 -2.785 9.654 1.00 24.09 H new ATOM 962 N ILE A 61 -9.842 -2.344 4.984 1.00 11.08 N ATOM 963 CA ILE A 61 -9.244 -1.078 4.694 1.00 11.78 C ATOM 964 C ILE A 61 -10.285 -0.416 3.858 1.00 13.74 C ATOM 965 O ILE A 61 -10.801 -0.941 2.873 1.00 14.60 O ATOM 966 CB ILE A 61 -8.020 -1.303 3.858 1.00 11.80 C ATOM 967 CG1 ILE A 61 -6.917 -2.136 4.532 1.00 11.56 C ATOM 968 CG2 ILE A 61 -7.454 0.042 3.370 1.00 13.29 C ATOM 969 CD1 ILE A 61 -5.827 -2.549 3.544 1.00 11.42 C ATOM 0 H ILE A 61 -9.774 -3.003 4.208 1.00 11.08 H new ATOM 0 HA ILE A 61 -8.954 -0.508 5.577 1.00 11.78 H new ATOM 0 HB ILE A 61 -8.355 -1.904 3.013 1.00 11.80 H new ATOM 0 HG12 ILE A 61 -6.472 -1.560 5.343 1.00 11.56 H new ATOM 0 HG13 ILE A 61 -7.358 -3.027 4.979 1.00 11.56 H new ATOM 0 HG21 ILE A 61 -6.565 -0.136 2.764 1.00 13.29 H new ATOM 0 HG22 ILE A 61 -8.205 0.557 2.771 1.00 13.29 H new ATOM 0 HG23 ILE A 61 -7.190 0.659 4.229 1.00 13.29 H new ATOM 0 HD11 ILE A 61 -5.069 -3.135 4.063 1.00 11.42 H new ATOM 0 HD12 ILE A 61 -6.267 -3.148 2.747 1.00 11.42 H new ATOM 0 HD13 ILE A 61 -5.367 -1.658 3.116 1.00 11.42 H new ATOM 981 N GLN A 62 -10.593 0.848 4.198 1.00 13.97 N ATOM 982 CA GLN A 62 -11.632 1.674 3.667 1.00 15.52 C ATOM 983 C GLN A 62 -11.143 3.008 3.217 1.00 13.94 C ATOM 984 O GLN A 62 -9.983 3.386 3.373 1.00 12.15 O ATOM 985 CB GLN A 62 -12.743 1.825 4.719 1.00 19.53 C ATOM 986 CG GLN A 62 -13.406 0.497 5.093 1.00 26.38 C ATOM 987 CD GLN A 62 -14.593 0.642 6.035 1.00 30.61 C ATOM 988 OE1 GLN A 62 -14.902 1.717 6.548 1.00 33.23 O ATOM 989 NE2 GLN A 62 -15.292 -0.486 6.331 1.00 32.71 N ATOM 0 H GLN A 62 -10.060 1.338 4.916 1.00 13.97 H new ATOM 0 HA GLN A 62 -12.025 1.183 2.776 1.00 15.52 H new ATOM 0 HB2 GLN A 62 -12.325 2.280 5.617 1.00 19.53 H new ATOM 0 HB3 GLN A 62 -13.503 2.508 4.340 1.00 19.53 H new ATOM 0 HG2 GLN A 62 -13.737 -0.002 4.182 1.00 26.38 H new ATOM 0 HG3 GLN A 62 -12.663 -0.150 5.558 1.00 26.38 H new ATOM 0 HE21 GLN A 62 -15.032 -1.374 5.903 1.00 32.71 H new ATOM 0 HE22 GLN A 62 -16.077 -0.444 6.981 1.00 32.71 H new ATOM 998 N LYS A 63 -12.059 3.813 2.651 1.00 11.73 N ATOM 999 CA LYS A 63 -11.783 5.174 2.308 1.00 11.97 C ATOM 1000 C LYS A 63 -11.195 6.030 3.376 1.00 10.41 C ATOM 1001 O LYS A 63 -11.612 6.104 4.530 1.00 9.59 O ATOM 1002 CB LYS A 63 -13.088 5.752 1.736 1.00 13.73 C ATOM 1003 CG LYS A 63 -12.891 7.114 1.067 1.00 16.98 C ATOM 1004 CD LYS A 63 -14.259 7.621 0.604 1.00 20.19 C ATOM 1005 CE LYS A 63 -15.114 8.220 1.722 1.00 23.42 C ATOM 1006 NZ LYS A 63 -14.444 9.503 2.031 1.00 25.97 N ATOM 0 H LYS A 63 -13.008 3.514 2.427 1.00 11.73 H new ATOM 0 HA LYS A 63 -10.974 5.175 1.577 1.00 11.97 H new ATOM 0 HB2 LYS A 63 -13.502 5.052 1.010 1.00 13.73 H new ATOM 0 HB3 LYS A 63 -13.819 5.849 2.538 1.00 13.73 H new ATOM 0 HG2 LYS A 63 -12.441 7.819 1.766 1.00 16.98 H new ATOM 0 HG3 LYS A 63 -12.211 7.027 0.220 1.00 16.98 H new ATOM 0 HD2 LYS A 63 -14.112 8.374 -0.170 1.00 20.19 H new ATOM 0 HD3 LYS A 63 -14.805 6.796 0.146 1.00 20.19 H new ATOM 0 HE2 LYS A 63 -16.144 8.374 1.399 1.00 23.42 H new ATOM 0 HE3 LYS A 63 -15.148 7.566 2.594 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 -15.146 10.186 2.381 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 -13.718 9.349 2.760 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 -13.996 9.877 1.170 1.00 25.97 H new ATOM 1020 N GLU A 64 -10.078 6.679 3.002 1.00 10.04 N ATOM 1021 CA GLU A 64 -9.332 7.519 3.888 1.00 10.94 C ATOM 1022 C GLU A 64 -8.714 6.850 5.067 1.00 9.74 C ATOM 1023 O GLU A 64 -8.822 7.247 6.226 1.00 9.42 O ATOM 1024 CB GLU A 64 -10.112 8.751 4.378 1.00 18.31 C ATOM 1025 CG GLU A 64 -10.504 9.738 3.277 1.00 24.16 C ATOM 1026 CD GLU A 64 -11.389 10.851 3.821 1.00 29.00 C ATOM 1027 OE1 GLU A 64 -10.850 11.758 4.510 1.00 31.72 O ATOM 1028 OE2 GLU A 64 -12.609 10.926 3.512 1.00 32.61 O ATOM 0 H GLU A 64 -9.684 6.619 2.063 1.00 10.04 H new ATOM 0 HA GLU A 64 -8.516 7.832 3.236 1.00 10.94 H new ATOM 0 HB2 GLU A 64 -11.017 8.414 4.884 1.00 18.31 H new ATOM 0 HB3 GLU A 64 -9.509 9.275 5.119 1.00 18.31 H new ATOM 0 HG2 GLU A 64 -9.605 10.168 2.835 1.00 24.16 H new ATOM 0 HG3 GLU A 64 -11.029 9.209 2.482 1.00 24.16 H new ATOM 1035 N SER A 65 -7.954 5.769 4.816 1.00 6.85 N ATOM 1036 CA SER A 65 -7.257 4.924 5.735 1.00 6.90 C ATOM 1037 C SER A 65 -5.806 5.133 5.467 1.00 4.72 C ATOM 1038 O SER A 65 -5.390 5.262 4.317 1.00 3.91 O ATOM 1039 CB SER A 65 -7.673 3.450 5.594 1.00 7.28 C ATOM 1040 OG SER A 65 -9.013 3.219 6.001 1.00 10.56 O ATOM 0 H SER A 65 -7.814 5.454 3.856 1.00 6.85 H new ATOM 0 HA SER A 65 -7.500 5.180 6.766 1.00 6.90 H new ATOM 0 HB2 SER A 65 -7.554 3.141 4.556 1.00 7.28 H new ATOM 0 HB3 SER A 65 -7.004 2.829 6.190 1.00 7.28 H new ATOM 0 HG SER A 65 -9.602 3.246 5.218 1.00 10.56 H new ATOM 1046 N THR A 66 -4.967 5.066 6.516 1.00 4.48 N ATOM 1047 CA THR A 66 -3.553 5.265 6.429 1.00 3.80 C ATOM 1048 C THR A 66 -2.723 4.027 6.432 1.00 4.60 C ATOM 1049 O THR A 66 -2.727 3.194 7.336 1.00 5.33 O ATOM 1050 CB THR A 66 -3.041 6.294 7.393 1.00 2.85 C ATOM 1051 OG1 THR A 66 -3.694 7.546 7.246 1.00 2.15 O ATOM 1052 CG2 THR A 66 -1.554 6.587 7.131 1.00 3.40 C ATOM 0 H THR A 66 -5.287 4.865 7.464 1.00 4.48 H new ATOM 0 HA THR A 66 -3.425 5.669 5.425 1.00 3.80 H new ATOM 0 HB THR A 66 -3.220 5.876 8.384 1.00 2.85 H new ATOM 0 HG1 THR A 66 -3.329 8.183 7.895 1.00 2.15 H new ATOM 0 HG21 THR A 66 -1.200 7.336 7.840 1.00 3.40 H new ATOM 0 HG22 THR A 66 -0.976 5.671 7.252 1.00 3.40 H new ATOM 0 HG23 THR A 66 -1.431 6.962 6.115 1.00 3.40 H new ATOM 1060 N LEU A 67 -1.955 3.771 5.358 1.00 4.17 N ATOM 1061 CA LEU A 67 -1.051 2.674 5.206 1.00 3.85 C ATOM 1062 C LEU A 67 0.316 3.263 5.274 1.00 3.80 C ATOM 1063 O LEU A 67 0.549 4.386 4.831 1.00 5.54 O ATOM 1064 CB LEU A 67 -1.186 1.946 3.858 1.00 7.18 C ATOM 1065 CG LEU A 67 -2.109 0.716 3.844 1.00 9.67 C ATOM 1066 CD1 LEU A 67 -3.554 1.212 4.019 1.00 11.66 C ATOM 1067 CD2 LEU A 67 -2.070 -0.129 2.559 1.00 8.12 C ATOM 0 H LEU A 67 -1.968 4.376 4.537 1.00 4.17 H new ATOM 0 HA LEU A 67 -1.262 1.937 5.981 1.00 3.85 H new ATOM 0 HB2 LEU A 67 -1.552 2.658 3.118 1.00 7.18 H new ATOM 0 HB3 LEU A 67 -0.193 1.634 3.536 1.00 7.18 H new ATOM 0 HG LEU A 67 -1.755 0.070 4.647 1.00 9.67 H new ATOM 0 HD11 LEU A 67 -4.234 0.360 4.013 1.00 11.66 H new ATOM 0 HD12 LEU A 67 -3.644 1.742 4.967 1.00 11.66 H new ATOM 0 HD13 LEU A 67 -3.809 1.886 3.201 1.00 11.66 H new ATOM 0 HD21 LEU A 67 -2.757 -0.970 2.655 1.00 8.12 H new ATOM 0 HD22 LEU A 67 -2.367 0.486 1.710 1.00 8.12 H new ATOM 0 HD23 LEU A 67 -1.059 -0.503 2.400 1.00 8.12 H new ATOM 1079 N HIS A 68 1.273 2.512 5.848 1.00 2.94 N ATOM 1080 CA HIS A 68 2.637 2.936 5.921 1.00 4.17 C ATOM 1081 C HIS A 68 3.551 2.166 5.031 1.00 5.32 C ATOM 1082 O HIS A 68 3.685 0.944 5.034 1.00 7.70 O ATOM 1083 CB HIS A 68 3.138 2.782 7.367 1.00 5.57 C ATOM 1084 CG HIS A 68 2.146 3.246 8.392 1.00 9.95 C ATOM 1085 ND1 HIS A 68 1.698 4.536 8.593 1.00 13.74 N ATOM 1086 CD2 HIS A 68 1.463 2.543 9.334 1.00 12.79 C ATOM 1087 CE1 HIS A 68 0.887 4.522 9.685 1.00 14.75 C ATOM 1088 NE2 HIS A 68 0.735 3.321 10.210 1.00 16.30 N ATOM 0 H HIS A 68 1.098 1.599 6.267 1.00 2.94 H new ATOM 0 HA HIS A 68 2.654 3.974 5.589 1.00 4.17 H new ATOM 0 HB2 HIS A 68 3.377 1.735 7.551 1.00 5.57 H new ATOM 0 HB3 HIS A 68 4.063 3.346 7.486 1.00 5.57 H new ATOM 0 HD2 HIS A 68 1.488 1.465 9.392 1.00 12.79 H new ATOM 0 HE1 HIS A 68 0.414 5.407 10.083 1.00 14.75 H new ATOM 0 HE2 HIS A 68 0.217 3.042 11.043 1.00 16.30 H new ATOM 1096 N LEU A 69 4.333 2.907 4.225 1.00 5.29 N ATOM 1097 CA LEU A 69 5.217 2.444 3.201 1.00 3.97 C ATOM 1098 C LEU A 69 6.597 2.518 3.758 1.00 5.07 C ATOM 1099 O LEU A 69 7.134 3.559 4.131 1.00 4.34 O ATOM 1100 CB LEU A 69 5.063 3.212 1.878 1.00 6.08 C ATOM 1101 CG LEU A 69 6.028 2.955 0.709 1.00 7.37 C ATOM 1102 CD1 LEU A 69 6.183 1.460 0.379 1.00 9.96 C ATOM 1103 CD2 LEU A 69 5.512 3.779 -0.482 1.00 6.87 C ATOM 0 H LEU A 69 4.346 3.924 4.299 1.00 5.29 H new ATOM 0 HA LEU A 69 4.973 1.417 2.931 1.00 3.97 H new ATOM 0 HB2 LEU A 69 4.055 3.021 1.511 1.00 6.08 H new ATOM 0 HB3 LEU A 69 5.120 4.275 2.114 1.00 6.08 H new ATOM 0 HG LEU A 69 7.037 3.269 0.977 1.00 7.37 H new ATOM 0 HD11 LEU A 69 6.876 1.341 -0.454 1.00 9.96 H new ATOM 0 HD12 LEU A 69 6.570 0.933 1.251 1.00 9.96 H new ATOM 0 HD13 LEU A 69 5.213 1.045 0.106 1.00 9.96 H new ATOM 0 HD21 LEU A 69 6.168 3.629 -1.340 1.00 6.87 H new ATOM 0 HD22 LEU A 69 4.502 3.458 -0.736 1.00 6.87 H new ATOM 0 HD23 LEU A 69 5.500 4.836 -0.215 1.00 6.87 H new ATOM 1115 N VAL A 70 7.144 1.306 3.961 1.00 4.29 N ATOM 1116 CA VAL A 70 8.509 1.134 4.351 1.00 6.26 C ATOM 1117 C VAL A 70 8.993 0.083 3.411 1.00 9.22 C ATOM 1118 O VAL A 70 8.218 -0.518 2.670 1.00 9.36 O ATOM 1119 CB VAL A 70 8.777 0.781 5.784 1.00 8.69 C ATOM 1120 CG1 VAL A 70 8.449 1.880 6.809 1.00 9.76 C ATOM 1121 CG2 VAL A 70 7.974 -0.448 6.245 1.00 8.54 C ATOM 0 H VAL A 70 6.630 0.431 3.853 1.00 4.29 H new ATOM 0 HA VAL A 70 9.034 2.088 4.290 1.00 6.26 H new ATOM 0 HB VAL A 70 9.852 0.603 5.772 1.00 8.69 H new ATOM 0 HG11 VAL A 70 8.679 1.522 7.812 1.00 9.76 H new ATOM 0 HG12 VAL A 70 9.045 2.767 6.595 1.00 9.76 H new ATOM 0 HG13 VAL A 70 7.390 2.131 6.747 1.00 9.76 H new ATOM 0 HG21 VAL A 70 8.204 -0.662 7.289 1.00 8.54 H new ATOM 0 HG22 VAL A 70 6.908 -0.246 6.142 1.00 8.54 H new ATOM 0 HG23 VAL A 70 8.241 -1.308 5.631 1.00 8.54 H new ATOM 1131 N LEU A 71 10.301 -0.230 3.443 1.00 12.71 N ATOM 1132 CA LEU A 71 10.893 -1.051 2.433 1.00 16.06 C ATOM 1133 C LEU A 71 11.189 -2.438 2.887 1.00 18.09 C ATOM 1134 O LEU A 71 11.332 -2.744 4.070 1.00 19.26 O ATOM 1135 CB LEU A 71 12.205 -0.438 1.915 1.00 17.10 C ATOM 1136 CG LEU A 71 12.190 1.043 1.500 1.00 19.37 C ATOM 1137 CD1 LEU A 71 13.597 1.644 1.342 1.00 19.57 C ATOM 1138 CD2 LEU A 71 11.261 1.368 0.318 1.00 17.51 C ATOM 0 H LEU A 71 10.947 0.085 4.167 1.00 12.71 H new ATOM 0 HA LEU A 71 10.145 -1.099 1.642 1.00 16.06 H new ATOM 0 HB2 LEU A 71 12.961 -0.561 2.690 1.00 17.10 H new ATOM 0 HB3 LEU A 71 12.532 -1.023 1.056 1.00 17.10 H new ATOM 0 HG LEU A 71 11.737 1.553 2.350 1.00 19.37 H new ATOM 0 HD11 LEU A 71 13.515 2.690 1.048 1.00 19.57 H new ATOM 0 HD12 LEU A 71 14.131 1.574 2.290 1.00 19.57 H new ATOM 0 HD13 LEU A 71 14.144 1.094 0.576 1.00 19.57 H new ATOM 0 HD21 LEU A 71 11.315 2.434 0.095 1.00 17.51 H new ATOM 0 HD22 LEU A 71 11.573 0.798 -0.557 1.00 17.51 H new ATOM 0 HD23 LEU A 71 10.236 1.103 0.577 1.00 17.51 H new ATOM 1150 N ARG A 72 11.587 -3.294 1.929 1.00 21.47 N ATOM 1151 CA ARG A 72 12.154 -4.591 2.135 1.00 25.83 C ATOM 1152 C ARG A 72 13.516 -4.583 1.531 1.00 27.74 C ATOM 1153 O ARG A 72 13.815 -4.304 0.371 1.00 30.65 O ATOM 1154 CB ARG A 72 11.149 -5.618 1.586 1.00 28.49 C ATOM 1155 CG ARG A 72 11.582 -7.085 1.606 1.00 31.79 C ATOM 1156 CD ARG A 72 10.577 -8.062 0.993 1.00 34.05 C ATOM 1157 NE ARG A 72 11.221 -9.392 1.188 1.00 35.08 N ATOM 1158 CZ ARG A 72 10.597 -10.573 0.911 1.00 34.67 C ATOM 1159 NH1 ARG A 72 9.670 -10.752 -0.075 1.00 35.02 N ATOM 1160 NH2 ARG A 72 11.084 -11.719 1.470 1.00 34.97 N ATOM 0 H ARG A 72 11.506 -3.062 0.939 1.00 21.47 H new ATOM 0 HA ARG A 72 12.310 -4.872 3.177 1.00 25.83 H new ATOM 0 HB2 ARG A 72 10.225 -5.529 2.158 1.00 28.49 H new ATOM 0 HB3 ARG A 72 10.914 -5.347 0.557 1.00 28.49 H new ATOM 0 HG2 ARG A 72 12.528 -7.177 1.072 1.00 31.79 H new ATOM 0 HG3 ARG A 72 11.769 -7.379 2.639 1.00 31.79 H new ATOM 0 HD2 ARG A 72 9.609 -8.008 1.492 1.00 34.05 H new ATOM 0 HD3 ARG A 72 10.404 -7.851 -0.062 1.00 34.05 H new ATOM 0 HE ARG A 72 12.176 -9.420 1.546 1.00 35.08 H new ATOM 0 HH11 ARG A 72 9.399 -9.968 -0.668 1.00 35.02 H new ATOM 0 HH12 ARG A 72 9.249 -11.670 -0.218 1.00 35.02 H new ATOM 0 HH21 ARG A 72 11.899 -11.682 2.082 1.00 34.97 H new ATOM 0 HH22 ARG A 72 10.633 -12.613 1.276 1.00 34.97 H new ATOM 1174 N LEU A 73 14.586 -4.646 2.344 1.00 28.93 N ATOM 1175 CA LEU A 73 15.913 -4.949 1.907 1.00 30.76 C ATOM 1176 C LEU A 73 16.154 -6.390 2.198 1.00 32.18 C ATOM 1177 O LEU A 73 15.345 -7.277 1.931 1.00 32.31 O ATOM 1178 CB LEU A 73 16.905 -3.977 2.569 1.00 30.53 C ATOM 1179 CG LEU A 73 16.889 -2.552 1.992 1.00 30.16 C ATOM 1180 CD1 LEU A 73 17.956 -1.614 2.582 1.00 29.11 C ATOM 1181 CD2 LEU A 73 16.942 -2.425 0.460 1.00 29.57 C ATOM 0 H LEU A 73 14.523 -4.479 3.348 1.00 28.93 H new ATOM 0 HA LEU A 73 16.053 -4.807 0.835 1.00 30.76 H new ATOM 0 HB2 LEU A 73 16.685 -3.925 3.635 1.00 30.53 H new ATOM 0 HB3 LEU A 73 17.912 -4.383 2.470 1.00 30.53 H new ATOM 0 HG LEU A 73 15.896 -2.237 2.311 1.00 30.16 H new ATOM 0 HD11 LEU A 73 17.873 -0.631 2.119 1.00 29.11 H new ATOM 0 HD12 LEU A 73 17.805 -1.522 3.658 1.00 29.11 H new ATOM 0 HD13 LEU A 73 18.947 -2.023 2.388 1.00 29.11 H new ATOM 0 HD21 LEU A 73 16.925 -1.371 0.181 1.00 29.57 H new ATOM 0 HD22 LEU A 73 17.858 -2.884 0.088 1.00 29.57 H new ATOM 0 HD23 LEU A 73 16.081 -2.930 0.023 1.00 29.57 H new ATOM 1193 N ARG A 74 17.360 -6.745 2.675 1.00 33.82 N ATOM 1194 CA ARG A 74 17.625 -8.136 2.872 1.00 35.33 C ATOM 1195 C ARG A 74 17.197 -8.558 4.235 1.00 36.22 C ATOM 1196 O ARG A 74 16.225 -9.297 4.382 1.00 36.70 O ATOM 1197 CB ARG A 74 19.138 -8.411 2.833 1.00 36.91 C ATOM 1198 CG ARG A 74 19.613 -8.801 1.432 1.00 38.62 C ATOM 1199 CD ARG A 74 19.636 -7.779 0.294 1.00 39.75 C ATOM 1200 NE ARG A 74 20.605 -6.721 0.697 1.00 41.13 N ATOM 1201 CZ ARG A 74 20.498 -5.424 0.285 1.00 41.91 C ATOM 1202 NH1 ARG A 74 19.779 -5.097 -0.828 1.00 42.75 N ATOM 1203 NH2 ARG A 74 21.139 -4.410 0.937 1.00 41.93 N ATOM 0 H ARG A 74 18.118 -6.106 2.914 1.00 33.82 H new ATOM 0 HA ARG A 74 17.091 -8.670 2.086 1.00 35.33 H new ATOM 0 HB2 ARG A 74 19.677 -7.523 3.165 1.00 36.91 H new ATOM 0 HB3 ARG A 74 19.379 -9.210 3.533 1.00 36.91 H new ATOM 0 HG2 ARG A 74 20.627 -9.187 1.535 1.00 38.62 H new ATOM 0 HG3 ARG A 74 18.988 -9.631 1.103 1.00 38.62 H new ATOM 0 HD2 ARG A 74 19.940 -8.247 -0.642 1.00 39.75 H new ATOM 0 HD3 ARG A 74 18.645 -7.356 0.132 1.00 39.75 H new ATOM 0 HE ARG A 74 21.382 -6.977 1.307 1.00 41.13 H new ATOM 0 HH11 ARG A 74 19.311 -5.827 -1.366 1.00 42.75 H new ATOM 0 HH12 ARG A 74 19.709 -4.123 -1.122 1.00 42.75 H new ATOM 0 HH21 ARG A 74 21.715 -4.613 1.754 1.00 41.93 H new ATOM 0 HH22 ARG A 74 21.041 -3.450 0.607 1.00 41.93 H new ATOM 1217 N GLY A 75 17.881 -8.124 5.309 1.00 36.31 N ATOM 1218 CA GLY A 75 17.488 -8.577 6.607 1.00 36.07 C ATOM 1219 C GLY A 75 16.278 -7.872 7.119 1.00 36.16 C ATOM 1220 O GLY A 75 15.880 -6.855 6.553 1.00 36.26 O ATOM 0 H GLY A 75 18.675 -7.485 5.285 1.00 36.31 H new ATOM 0 HA2 GLY A 75 17.291 -9.648 6.569 1.00 36.07 H new ATOM 0 HA3 GLY A 75 18.312 -8.429 7.304 1.00 36.07 H new ATOM 1224 N GLY A 76 15.780 -8.328 8.282 1.00 36.05 N ATOM 1225 CA GLY A 76 14.642 -7.695 8.872 1.00 36.19 C ATOM 1226 C GLY A 76 14.706 -7.898 10.379 1.00 36.20 C ATOM 1227 O GLY A 76 14.514 -9.034 10.890 1.00 36.13 O ATOM 1228 OXT GLY A 76 14.949 -6.844 11.024 1.00 36.27 O ATOM 0 H GLY A 76 16.156 -9.119 8.805 1.00 36.05 H new ATOM 0 HA2 GLY A 76 14.633 -6.632 8.633 1.00 36.19 H new ATOM 0 HA3 GLY A 76 13.722 -8.120 8.471 1.00 36.19 H new TER 1232 GLY A 76