USER MOD reduce.3.24.130724 H: found=0, std=0, add=630, rem=0, adj=15 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= 0.103 K(o=0.25,f=-1.6) USER MOD Set 1.2: A 62 GLN : amide:sc= 0.146 K(o=0.25,f=-1.6!) USER MOD Set 2.1: A 55 THR OG1 : rot 129:sc= 0.133 USER MOD Set 2.2: A 57 SER OG : rot -92:sc= 0.137 USER MOD Single : A 1 MET CE :methyl -171:sc= -0.187 (180deg=-0.282) USER MOD Single : A 1 MET N :NH3+ 174:sc= 1.24 (180deg=1.15) USER MOD Single : A 2 GLN : amide:sc= -1.01 K(o=-1,f=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.43 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0.01 USER MOD Single : A 11 LYS NZ :NH3+ 142:sc= 0.878 (180deg=-0.658!) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot -61:sc= 0.681 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= 0.577 K(o=0.58,f=-0.26) USER MOD Single : A 27 LYS NZ :NH3+ -152:sc= 1.13 (180deg=0.615) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= 0 K(o=0,f=-1.5) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= 0 K(o=0,f=-2.2!) USER MOD Single : A 41 GLN : amide:sc= 0.705 K(o=0.7,f=-3.6!) 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) USER MOD Single : A 59 TYR OH : rot 130:sc= 0.464 USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot 106:sc= 0.925 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc= -0.292 X(o=-0.29,f=-0.0021) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -13.837 2.082 -4.901 1.00 9.67 N ATOM 2 CA MET A 1 -13.530 2.275 -3.466 1.00 10.38 C ATOM 3 C MET A 1 -12.289 3.014 -3.099 1.00 9.62 C ATOM 4 O MET A 1 -11.175 2.652 -3.473 1.00 9.62 O ATOM 5 CB MET A 1 -13.554 0.986 -2.628 1.00 13.77 C ATOM 6 CG MET A 1 -12.712 -0.102 -3.297 1.00 16.29 C ATOM 7 SD MET A 1 -12.746 -1.555 -2.205 1.00 17.17 S ATOM 8 CE MET A 1 -11.008 -1.312 -1.734 1.00 16.11 C ATOM 0 H1 MET A 1 -14.671 1.468 -4.998 1.00 9.67 H new ATOM 0 H2 MET A 1 -14.033 3.004 -5.341 1.00 9.67 H new ATOM 0 H3 MET A 1 -13.023 1.639 -5.374 1.00 9.67 H new ATOM 0 HA MET A 1 -14.369 2.926 -3.221 1.00 10.38 H new ATOM 0 HB2 MET A 1 -13.170 1.188 -1.628 1.00 13.77 H new ATOM 0 HB3 MET A 1 -14.581 0.640 -2.512 1.00 13.77 H new ATOM 0 HG2 MET A 1 -13.114 -0.350 -4.280 1.00 16.29 H new ATOM 0 HG3 MET A 1 -11.689 0.242 -3.448 1.00 16.29 H new ATOM 0 HE1 MET A 1 -10.663 -2.172 -1.161 1.00 16.11 H new ATOM 0 HE2 MET A 1 -10.399 -1.206 -2.632 1.00 16.11 H new ATOM 0 HE3 MET A 1 -10.918 -0.411 -1.127 1.00 16.11 H new ATOM 20 N GLN A 2 -12.416 4.138 -2.372 1.00 9.27 N ATOM 21 CA GLN A 2 -11.333 5.008 -2.033 1.00 9.07 C ATOM 22 C GLN A 2 -10.736 4.492 -0.769 1.00 8.72 C ATOM 23 O GLN A 2 -11.416 4.205 0.215 1.00 8.22 O ATOM 24 CB GLN A 2 -11.846 6.451 -1.892 1.00 14.46 C ATOM 25 CG GLN A 2 -12.797 6.847 -3.024 1.00 17.01 C ATOM 26 CD GLN A 2 -13.358 8.262 -3.027 1.00 20.10 C ATOM 27 OE1 GLN A 2 -13.990 8.862 -3.895 1.00 21.89 O ATOM 28 NE2 GLN A 2 -13.302 8.851 -1.802 1.00 19.49 N ATOM 0 H GLN A 2 -13.313 4.454 -2.004 1.00 9.27 H new ATOM 0 HA GLN A 2 -10.569 5.026 -2.811 1.00 9.07 H new ATOM 0 HB2 GLN A 2 -12.359 6.559 -0.936 1.00 14.46 H new ATOM 0 HB3 GLN A 2 -10.998 7.135 -1.878 1.00 14.46 H new ATOM 0 HG2 GLN A 2 -12.274 6.694 -3.968 1.00 17.01 H new ATOM 0 HG3 GLN A 2 -13.639 6.155 -3.010 1.00 17.01 H new ATOM 0 HE21 GLN A 2 -12.792 8.400 -1.042 1.00 19.49 H new ATOM 0 HE22 GLN A 2 -13.770 9.743 -1.643 1.00 19.49 H new ATOM 37 N ILE A 3 -9.414 4.276 -0.886 1.00 5.87 N ATOM 38 CA ILE A 3 -8.561 3.899 0.199 1.00 5.07 C ATOM 39 C ILE A 3 -7.587 5.009 0.399 1.00 4.01 C ATOM 40 O ILE A 3 -7.559 5.957 -0.384 1.00 4.61 O ATOM 41 CB ILE A 3 -7.819 2.607 0.021 1.00 6.55 C ATOM 42 CG1 ILE A 3 -7.164 2.595 -1.370 1.00 4.72 C ATOM 43 CG2 ILE A 3 -8.854 1.476 0.140 1.00 5.58 C ATOM 44 CD1 ILE A 3 -6.372 1.376 -1.842 1.00 10.83 C ATOM 0 H ILE A 3 -8.919 4.368 -1.773 1.00 5.87 H new ATOM 0 HA ILE A 3 -9.203 3.728 1.063 1.00 5.07 H new ATOM 0 HB ILE A 3 -7.036 2.483 0.769 1.00 6.55 H new ATOM 0 HG12 ILE A 3 -7.955 2.768 -2.100 1.00 4.72 H new ATOM 0 HG13 ILE A 3 -6.493 3.453 -1.418 1.00 4.72 H new ATOM 0 HG21 ILE A 3 -8.357 0.514 0.017 1.00 5.58 H new ATOM 0 HG22 ILE A 3 -9.327 1.517 1.121 1.00 5.58 H new ATOM 0 HG23 ILE A 3 -9.613 1.594 -0.633 1.00 5.58 H new ATOM 0 HD11 ILE A 3 -5.989 1.558 -2.846 1.00 10.83 H new ATOM 0 HD12 ILE A 3 -5.539 1.198 -1.162 1.00 10.83 H new ATOM 0 HD13 ILE A 3 -7.023 0.502 -1.855 1.00 10.83 H new ATOM 56 N PHE A 4 -6.939 4.986 1.577 1.00 4.55 N ATOM 57 CA PHE A 4 -5.992 5.931 2.083 1.00 4.68 C ATOM 58 C PHE A 4 -4.763 5.160 2.421 1.00 5.30 C ATOM 59 O PHE A 4 -4.819 4.121 3.078 1.00 5.58 O ATOM 60 CB PHE A 4 -6.445 6.612 3.385 1.00 4.83 C ATOM 61 CG PHE A 4 -7.766 7.277 3.204 1.00 7.97 C ATOM 62 CD1 PHE A 4 -7.911 8.356 2.365 1.00 6.69 C ATOM 63 CD2 PHE A 4 -8.797 6.834 3.998 1.00 8.34 C ATOM 64 CE1 PHE A 4 -9.103 9.040 2.316 1.00 9.10 C ATOM 65 CE2 PHE A 4 -9.952 7.579 4.036 1.00 10.61 C ATOM 66 CZ PHE A 4 -10.073 8.679 3.221 1.00 8.90 C ATOM 0 H PHE A 4 -7.096 4.227 2.241 1.00 4.55 H new ATOM 0 HA PHE A 4 -5.854 6.704 1.327 1.00 4.68 H new ATOM 0 HB2 PHE A 4 -6.512 5.873 4.183 1.00 4.83 H new ATOM 0 HB3 PHE A 4 -5.702 7.348 3.693 1.00 4.83 H new ATOM 0 HD1 PHE A 4 -7.086 8.668 1.742 1.00 6.69 H new ATOM 0 HD2 PHE A 4 -8.702 5.926 4.576 1.00 8.34 H new ATOM 0 HE1 PHE A 4 -9.270 9.828 1.597 1.00 9.10 H new ATOM 0 HE2 PHE A 4 -10.757 7.302 4.700 1.00 10.61 H new ATOM 0 HZ PHE A 4 -10.965 9.283 3.294 1.00 8.90 H new ATOM 76 N VAL A 5 -3.585 5.653 1.998 1.00 4.44 N ATOM 77 CA VAL A 5 -2.320 5.061 2.305 1.00 3.87 C ATOM 78 C VAL A 5 -1.495 6.024 3.087 1.00 4.93 C ATOM 79 O VAL A 5 -1.184 7.121 2.625 1.00 6.84 O ATOM 80 CB VAL A 5 -1.630 4.588 1.060 1.00 2.99 C ATOM 81 CG1 VAL A 5 -0.354 3.777 1.344 1.00 5.28 C ATOM 82 CG2 VAL A 5 -2.569 3.613 0.329 1.00 9.13 C ATOM 0 H VAL A 5 -3.511 6.492 1.423 1.00 4.44 H new ATOM 0 HA VAL A 5 -2.473 4.176 2.922 1.00 3.87 H new ATOM 0 HB VAL A 5 -1.375 5.482 0.490 1.00 2.99 H new ATOM 0 HG11 VAL A 5 0.096 3.465 0.402 1.00 5.28 H new ATOM 0 HG12 VAL A 5 0.354 4.394 1.898 1.00 5.28 H new ATOM 0 HG13 VAL A 5 -0.607 2.896 1.934 1.00 5.28 H new ATOM 0 HG21 VAL A 5 -2.086 3.256 -0.581 1.00 9.13 H new ATOM 0 HG22 VAL A 5 -2.791 2.766 0.978 1.00 9.13 H new ATOM 0 HG23 VAL A 5 -3.496 4.125 0.071 1.00 9.13 H new ATOM 92 N LYS A 6 -1.108 5.726 4.340 1.00 6.04 N ATOM 93 CA LYS A 6 -0.325 6.561 5.197 1.00 6.12 C ATOM 94 C LYS A 6 1.065 6.094 5.462 1.00 6.57 C ATOM 95 O LYS A 6 1.307 4.899 5.622 1.00 5.76 O ATOM 96 CB LYS A 6 -1.014 6.616 6.571 1.00 7.45 C ATOM 97 CG LYS A 6 -0.580 7.775 7.471 1.00 11.12 C ATOM 98 CD LYS A 6 -1.452 7.789 8.729 1.00 14.54 C ATOM 99 CE LYS A 6 -1.205 8.845 9.808 1.00 18.84 C ATOM 100 NZ LYS A 6 -2.480 9.021 10.540 1.00 20.55 N ATOM 0 H LYS A 6 -1.359 4.842 4.783 1.00 6.04 H new ATOM 0 HA LYS A 6 -0.256 7.515 4.674 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -2.091 6.680 6.417 1.00 7.45 H new ATOM 0 HB3 LYS A 6 -0.822 5.679 7.094 1.00 7.45 H new ATOM 0 HG2 LYS A 6 0.470 7.667 7.743 1.00 11.12 H new ATOM 0 HG3 LYS A 6 -0.675 8.721 6.938 1.00 11.12 H new ATOM 0 HD2 LYS A 6 -2.488 7.889 8.406 1.00 14.54 H new ATOM 0 HD3 LYS A 6 -1.358 6.811 9.202 1.00 14.54 H new ATOM 0 HE2 LYS A 6 -0.412 8.527 10.485 1.00 18.84 H new ATOM 0 HE3 LYS A 6 -0.884 9.786 9.361 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 -2.356 9.734 11.287 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 -3.219 9.336 9.879 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 -2.762 8.116 10.969 1.00 20.55 H new ATOM 114 N THR A 7 2.017 7.043 5.513 1.00 7.41 N ATOM 115 CA THR A 7 3.373 6.667 5.769 1.00 7.48 C ATOM 116 C THR A 7 3.701 6.501 7.213 1.00 8.75 C ATOM 117 O THR A 7 2.830 6.510 8.081 1.00 8.58 O ATOM 118 CB THR A 7 4.346 7.561 5.059 1.00 9.61 C ATOM 119 OG1 THR A 7 4.130 8.943 5.304 1.00 11.78 O ATOM 120 CG2 THR A 7 4.331 7.437 3.526 1.00 9.17 C ATOM 0 H THR A 7 1.857 8.042 5.381 1.00 7.41 H new ATOM 0 HA THR A 7 3.479 5.668 5.346 1.00 7.48 H new ATOM 0 HB THR A 7 5.294 7.214 5.469 1.00 9.61 H new ATOM 0 HG1 THR A 7 4.796 9.470 4.815 1.00 11.78 H new ATOM 0 HG21 THR A 7 5.065 8.120 3.099 1.00 9.17 H new ATOM 0 HG22 THR A 7 4.577 6.414 3.241 1.00 9.17 H new ATOM 0 HG23 THR A 7 3.339 7.689 3.150 1.00 9.17 H new ATOM 128 N LEU A 8 4.973 6.310 7.605 1.00 9.84 N ATOM 129 CA LEU A 8 5.437 6.103 8.942 1.00 14.15 C ATOM 130 C LEU A 8 5.359 7.380 9.707 1.00 17.37 C ATOM 131 O LEU A 8 5.011 7.346 10.886 1.00 17.01 O ATOM 132 CB LEU A 8 6.889 5.606 8.845 1.00 16.63 C ATOM 133 CG LEU A 8 7.513 5.212 10.195 1.00 18.88 C ATOM 134 CD1 LEU A 8 6.787 4.086 10.950 1.00 18.59 C ATOM 135 CD2 LEU A 8 8.976 4.812 9.942 1.00 19.31 C ATOM 0 H LEU A 8 5.738 6.300 6.931 1.00 9.84 H new ATOM 0 HA LEU A 8 4.824 5.370 9.466 1.00 14.15 H new ATOM 0 HB2 LEU A 8 6.923 4.745 8.177 1.00 16.63 H new ATOM 0 HB3 LEU A 8 7.499 6.387 8.390 1.00 16.63 H new ATOM 0 HG LEU A 8 7.426 6.082 10.846 1.00 18.88 H new ATOM 0 HD11 LEU A 8 7.305 3.884 11.887 1.00 18.59 H new ATOM 0 HD12 LEU A 8 5.762 4.391 11.160 1.00 18.59 H new ATOM 0 HD13 LEU A 8 6.779 3.184 10.338 1.00 18.59 H new ATOM 0 HD21 LEU A 8 9.444 4.527 10.885 1.00 19.31 H new ATOM 0 HD22 LEU A 8 9.009 3.969 9.252 1.00 19.31 H new ATOM 0 HD23 LEU A 8 9.514 5.656 9.510 1.00 19.31 H new ATOM 147 N THR A 9 5.610 8.518 9.034 1.00 18.33 N ATOM 148 CA THR A 9 5.590 9.769 9.726 1.00 19.24 C ATOM 149 C THR A 9 4.163 10.194 9.674 1.00 19.48 C ATOM 150 O THR A 9 3.556 10.354 10.733 1.00 23.14 O ATOM 151 CB THR A 9 6.543 10.789 9.177 1.00 18.97 C ATOM 152 OG1 THR A 9 6.496 10.786 7.758 1.00 20.24 O ATOM 153 CG2 THR A 9 7.996 10.453 9.553 1.00 19.70 C ATOM 0 H THR A 9 5.821 8.573 8.038 1.00 18.33 H new ATOM 0 HA THR A 9 5.947 9.664 10.751 1.00 19.24 H new ATOM 0 HB THR A 9 6.248 11.752 9.593 1.00 18.97 H new ATOM 0 HG1 THR A 9 7.120 11.456 7.409 1.00 20.24 H new ATOM 0 HG21 THR A 9 8.663 11.210 9.141 1.00 19.70 H new ATOM 0 HG22 THR A 9 8.096 10.433 10.638 1.00 19.70 H new ATOM 0 HG23 THR A 9 8.261 9.477 9.147 1.00 19.70 H new ATOM 161 N GLY A 10 3.518 10.167 8.494 1.00 19.43 N ATOM 162 CA GLY A 10 2.103 10.269 8.316 1.00 18.74 C ATOM 163 C GLY A 10 1.629 11.217 7.269 1.00 17.62 C ATOM 164 O GLY A 10 0.807 12.068 7.606 1.00 19.74 O ATOM 0 H GLY A 10 4.017 10.068 7.610 1.00 19.43 H new ATOM 0 HA2 GLY A 10 1.717 9.278 8.078 1.00 18.74 H new ATOM 0 HA3 GLY A 10 1.660 10.563 9.268 1.00 18.74 H new ATOM 168 N LYS A 11 2.026 11.023 5.998 1.00 13.56 N ATOM 169 CA LYS A 11 1.430 11.684 4.880 1.00 11.91 C ATOM 170 C LYS A 11 0.454 10.661 4.409 1.00 10.18 C ATOM 171 O LYS A 11 0.827 9.544 4.054 1.00 9.10 O ATOM 172 CB LYS A 11 2.424 11.966 3.741 1.00 13.43 C ATOM 173 CG LYS A 11 1.829 12.734 2.559 1.00 16.69 C ATOM 174 CD LYS A 11 2.863 12.934 1.449 1.00 17.92 C ATOM 175 CE LYS A 11 2.324 13.650 0.208 1.00 20.81 C ATOM 176 NZ LYS A 11 3.253 13.397 -0.916 1.00 21.93 N ATOM 0 H LYS A 11 2.783 10.389 5.742 1.00 13.56 H new ATOM 0 HA LYS A 11 1.019 12.655 5.156 1.00 11.91 H new ATOM 0 HB2 LYS A 11 3.265 12.533 4.141 1.00 13.43 H new ATOM 0 HB3 LYS A 11 2.822 11.018 3.379 1.00 13.43 H new ATOM 0 HG2 LYS A 11 0.970 12.191 2.165 1.00 16.69 H new ATOM 0 HG3 LYS A 11 1.465 13.704 2.899 1.00 16.69 H new ATOM 0 HD2 LYS A 11 3.701 13.505 1.848 1.00 17.92 H new ATOM 0 HD3 LYS A 11 3.253 11.960 1.152 1.00 17.92 H new ATOM 0 HE2 LYS A 11 1.326 13.287 -0.036 1.00 20.81 H new ATOM 0 HE3 LYS A 11 2.237 14.720 0.395 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 2.710 13.269 -1.793 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 3.897 14.207 -1.023 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 3.806 12.538 -0.723 1.00 21.93 H new ATOM 190 N THR A 12 -0.819 11.082 4.306 1.00 9.63 N ATOM 191 CA THR A 12 -1.923 10.243 3.956 1.00 9.85 C ATOM 192 C THR A 12 -2.230 10.621 2.548 1.00 11.66 C ATOM 193 O THR A 12 -2.659 11.732 2.239 1.00 12.33 O ATOM 194 CB THR A 12 -3.112 10.487 4.838 1.00 10.85 C ATOM 195 OG1 THR A 12 -2.728 10.455 6.205 1.00 10.91 O ATOM 196 CG2 THR A 12 -4.343 9.617 4.529 1.00 9.63 C ATOM 0 H THR A 12 -1.091 12.051 4.474 1.00 9.63 H new ATOM 0 HA THR A 12 -1.684 9.186 4.075 1.00 9.85 H new ATOM 0 HB THR A 12 -3.464 11.492 4.605 1.00 10.85 H new ATOM 0 HG1 THR A 12 -3.513 10.617 6.769 1.00 10.91 H new ATOM 0 HG21 THR A 12 -5.148 9.868 5.219 1.00 9.63 H new ATOM 0 HG22 THR A 12 -4.671 9.801 3.506 1.00 9.63 H new ATOM 0 HG23 THR A 12 -4.082 8.565 4.642 1.00 9.63 H new ATOM 204 N ILE A 13 -2.180 9.613 1.660 1.00 10.42 N ATOM 205 CA ILE A 13 -2.684 9.796 0.334 1.00 11.84 C ATOM 206 C ILE A 13 -3.955 9.087 0.013 1.00 10.55 C ATOM 207 O ILE A 13 -4.209 7.912 0.273 1.00 11.92 O ATOM 208 CB ILE A 13 -1.605 9.519 -0.671 1.00 14.86 C ATOM 209 CG1 ILE A 13 -1.069 8.077 -0.652 1.00 14.87 C ATOM 210 CG2 ILE A 13 -0.565 10.648 -0.588 1.00 17.08 C ATOM 211 CD1 ILE A 13 0.199 7.866 -1.478 1.00 16.46 C ATOM 0 H ILE A 13 -1.798 8.687 1.854 1.00 10.42 H new ATOM 0 HA ILE A 13 -2.975 10.845 0.278 1.00 11.84 H new ATOM 0 HB ILE A 13 -2.023 9.544 -1.677 1.00 14.86 H new ATOM 0 HG12 ILE A 13 -0.868 7.790 0.380 1.00 14.87 H new ATOM 0 HG13 ILE A 13 -1.846 7.408 -1.023 1.00 14.87 H new ATOM 0 HG21 ILE A 13 0.229 10.465 -1.312 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -1.045 11.602 -0.809 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -0.141 10.679 0.416 1.00 17.08 H new ATOM 0 HD11 ILE A 13 0.508 6.823 -1.410 1.00 16.46 H new ATOM 0 HD12 ILE A 13 0.001 8.118 -2.520 1.00 16.46 H new ATOM 0 HD13 ILE A 13 0.994 8.506 -1.095 1.00 16.46 H new ATOM 223 N THR A 14 -4.936 9.803 -0.564 1.00 9.39 N ATOM 224 CA THR A 14 -6.233 9.363 -0.976 1.00 9.63 C ATOM 225 C THR A 14 -6.114 8.815 -2.357 1.00 11.20 C ATOM 226 O THR A 14 -5.743 9.426 -3.358 1.00 11.63 O ATOM 227 CB THR A 14 -7.258 10.454 -0.889 1.00 10.38 C ATOM 228 OG1 THR A 14 -7.338 11.057 0.394 1.00 16.30 O ATOM 229 CG2 THR A 14 -8.625 9.819 -1.195 1.00 11.66 C ATOM 0 H THR A 14 -4.804 10.795 -0.762 1.00 9.39 H new ATOM 0 HA THR A 14 -6.586 8.585 -0.299 1.00 9.63 H new ATOM 0 HB THR A 14 -6.973 11.235 -1.594 1.00 10.38 H new ATOM 0 HG1 THR A 14 -7.585 10.380 1.059 1.00 16.30 H new ATOM 0 HG21 THR A 14 -9.401 10.583 -1.142 1.00 11.66 H new ATOM 0 HG22 THR A 14 -8.610 9.387 -2.195 1.00 11.66 H new ATOM 0 HG23 THR A 14 -8.835 9.037 -0.465 1.00 11.66 H new ATOM 237 N LEU A 15 -6.397 7.504 -2.463 1.00 8.29 N ATOM 238 CA LEU A 15 -6.358 6.702 -3.646 1.00 9.03 C ATOM 239 C LEU A 15 -7.704 6.107 -3.883 1.00 8.59 C ATOM 240 O LEU A 15 -8.505 5.946 -2.963 1.00 7.79 O ATOM 241 CB LEU A 15 -5.405 5.494 -3.616 1.00 11.08 C ATOM 242 CG LEU A 15 -3.972 5.788 -3.143 1.00 15.79 C ATOM 243 CD1 LEU A 15 -3.065 4.553 -3.275 1.00 15.27 C ATOM 244 CD2 LEU A 15 -3.291 7.013 -3.777 1.00 15.88 C ATOM 0 H LEU A 15 -6.678 6.959 -1.647 1.00 8.29 H new ATOM 0 HA LEU A 15 -6.012 7.396 -4.412 1.00 9.03 H new ATOM 0 HB2 LEU A 15 -5.834 4.732 -2.965 1.00 11.08 H new ATOM 0 HB3 LEU A 15 -5.357 5.067 -4.618 1.00 11.08 H new ATOM 0 HG LEU A 15 -4.103 6.046 -2.092 1.00 15.79 H new ATOM 0 HD11 LEU A 15 -2.061 4.801 -2.931 1.00 15.27 H new ATOM 0 HD12 LEU A 15 -3.466 3.741 -2.669 1.00 15.27 H new ATOM 0 HD13 LEU A 15 -3.024 4.241 -4.319 1.00 15.27 H new ATOM 0 HD21 LEU A 15 -2.286 7.123 -3.369 1.00 15.88 H new ATOM 0 HD22 LEU A 15 -3.231 6.878 -4.857 1.00 15.88 H new ATOM 0 HD23 LEU A 15 -3.872 7.908 -3.555 1.00 15.88 H new ATOM 256 N GLU A 16 -7.975 5.755 -5.152 1.00 11.04 N ATOM 257 CA GLU A 16 -9.222 5.172 -5.538 1.00 11.50 C ATOM 258 C GLU A 16 -8.832 3.982 -6.344 1.00 10.13 C ATOM 259 O GLU A 16 -8.044 4.123 -7.279 1.00 9.83 O ATOM 260 CB GLU A 16 -10.119 6.097 -6.379 1.00 17.22 C ATOM 261 CG GLU A 16 -11.305 5.350 -6.993 1.00 23.33 C ATOM 262 CD GLU A 16 -12.411 6.230 -7.557 1.00 26.99 C ATOM 263 OE1 GLU A 16 -12.049 6.967 -8.513 1.00 28.90 O ATOM 264 OE2 GLU A 16 -13.574 6.266 -7.073 1.00 28.86 O ATOM 0 H GLU A 16 -7.318 5.877 -5.923 1.00 11.04 H new ATOM 0 HA GLU A 16 -9.818 4.945 -4.654 1.00 11.50 H new ATOM 0 HB2 GLU A 16 -10.488 6.910 -5.753 1.00 17.22 H new ATOM 0 HB3 GLU A 16 -9.527 6.551 -7.174 1.00 17.22 H new ATOM 0 HG2 GLU A 16 -10.934 4.707 -7.791 1.00 23.33 H new ATOM 0 HG3 GLU A 16 -11.735 4.698 -6.232 1.00 23.33 H new ATOM 271 N VAL A 17 -9.413 2.813 -6.020 1.00 8.99 N ATOM 272 CA VAL A 17 -9.228 1.569 -6.699 1.00 8.85 C ATOM 273 C VAL A 17 -10.488 0.778 -6.597 1.00 8.04 C ATOM 274 O VAL A 17 -11.459 1.217 -5.984 1.00 8.99 O ATOM 275 CB VAL A 17 -8.088 0.864 -6.026 1.00 9.78 C ATOM 276 CG1 VAL A 17 -6.737 1.596 -6.078 1.00 12.05 C ATOM 277 CG2 VAL A 17 -8.495 0.581 -4.570 1.00 10.54 C ATOM 0 H VAL A 17 -10.054 2.733 -5.231 1.00 8.99 H new ATOM 0 HA VAL A 17 -9.000 1.708 -7.756 1.00 8.85 H new ATOM 0 HB VAL A 17 -7.912 -0.055 -6.585 1.00 9.78 H new ATOM 0 HG11 VAL A 17 -5.981 1.002 -5.563 1.00 12.05 H new ATOM 0 HG12 VAL A 17 -6.440 1.739 -7.117 1.00 12.05 H new ATOM 0 HG13 VAL A 17 -6.830 2.566 -5.590 1.00 12.05 H new ATOM 0 HG21 VAL A 17 -7.681 0.068 -4.058 1.00 10.54 H new ATOM 0 HG22 VAL A 17 -8.707 1.522 -4.062 1.00 10.54 H new ATOM 0 HG23 VAL A 17 -9.386 -0.047 -4.557 1.00 10.54 H new ATOM 287 N GLU A 18 -10.558 -0.434 -7.175 1.00 7.29 N ATOM 288 CA GLU A 18 -11.674 -1.320 -7.054 1.00 7.08 C ATOM 289 C GLU A 18 -11.262 -2.442 -6.164 1.00 6.45 C ATOM 290 O GLU A 18 -10.080 -2.694 -5.931 1.00 5.28 O ATOM 291 CB GLU A 18 -12.137 -1.837 -8.427 1.00 10.28 C ATOM 292 CG GLU A 18 -12.957 -0.890 -9.306 1.00 12.65 C ATOM 293 CD GLU A 18 -14.309 -0.614 -8.664 1.00 14.15 C ATOM 294 OE1 GLU A 18 -15.335 -1.331 -8.810 1.00 14.33 O ATOM 295 OE2 GLU A 18 -14.306 0.295 -7.792 1.00 18.17 O ATOM 0 H GLU A 18 -9.806 -0.813 -7.751 1.00 7.29 H new ATOM 0 HA GLU A 18 -12.526 -0.791 -6.626 1.00 7.08 H new ATOM 0 HB2 GLU A 18 -11.252 -2.134 -8.989 1.00 10.28 H new ATOM 0 HB3 GLU A 18 -12.728 -2.738 -8.264 1.00 10.28 H new ATOM 0 HG2 GLU A 18 -12.416 0.046 -9.448 1.00 12.65 H new ATOM 0 HG3 GLU A 18 -13.098 -1.330 -10.293 1.00 12.65 H new ATOM 302 N PRO A 19 -12.100 -3.311 -5.684 1.00 7.24 N ATOM 303 CA PRO A 19 -11.769 -4.317 -4.716 1.00 7.07 C ATOM 304 C PRO A 19 -11.173 -5.539 -5.326 1.00 6.65 C ATOM 305 O PRO A 19 -10.777 -6.447 -4.598 1.00 6.37 O ATOM 306 CB PRO A 19 -13.034 -4.678 -3.940 1.00 7.61 C ATOM 307 CG PRO A 19 -14.044 -4.550 -5.091 1.00 8.16 C ATOM 308 CD PRO A 19 -13.545 -3.311 -5.852 1.00 7.49 C ATOM 0 HA PRO A 19 -11.009 -3.907 -4.051 1.00 7.07 H new ATOM 0 HB2 PRO A 19 -12.999 -5.681 -3.516 1.00 7.61 H new ATOM 0 HB3 PRO A 19 -13.238 -3.991 -3.118 1.00 7.61 H new ATOM 0 HG2 PRO A 19 -14.049 -5.437 -5.724 1.00 8.16 H new ATOM 0 HG3 PRO A 19 -15.061 -4.415 -4.723 1.00 8.16 H new ATOM 0 HD2 PRO A 19 -13.818 -3.361 -6.906 1.00 7.49 H new ATOM 0 HD3 PRO A 19 -13.987 -2.399 -5.451 1.00 7.49 H new ATOM 316 N SER A 20 -11.095 -5.504 -6.668 1.00 6.80 N ATOM 317 CA SER A 20 -10.431 -6.554 -7.378 1.00 6.28 C ATOM 318 C SER A 20 -9.068 -6.121 -7.795 1.00 8.45 C ATOM 319 O SER A 20 -8.329 -6.815 -8.491 1.00 7.26 O ATOM 320 CB SER A 20 -11.197 -6.734 -8.699 1.00 8.57 C ATOM 321 OG SER A 20 -12.502 -7.184 -8.363 1.00 11.13 O ATOM 0 H SER A 20 -11.483 -4.764 -7.253 1.00 6.80 H new ATOM 0 HA SER A 20 -10.385 -7.443 -6.748 1.00 6.28 H new ATOM 0 HB2 SER A 20 -11.243 -5.794 -9.250 1.00 8.57 H new ATOM 0 HB3 SER A 20 -10.693 -7.456 -9.342 1.00 8.57 H new ATOM 0 HG SER A 20 -13.026 -7.310 -9.182 1.00 11.13 H new ATOM 327 N ASP A 21 -8.646 -4.881 -7.490 1.00 7.50 N ATOM 328 CA ASP A 21 -7.297 -4.476 -7.740 1.00 7.70 C ATOM 329 C ASP A 21 -6.374 -5.152 -6.785 1.00 7.08 C ATOM 330 O ASP A 21 -6.683 -5.579 -5.673 1.00 8.11 O ATOM 331 CB ASP A 21 -7.204 -2.955 -7.535 1.00 11.00 C ATOM 332 CG ASP A 21 -7.664 -2.321 -8.840 1.00 15.32 C ATOM 333 OD1 ASP A 21 -7.282 -2.837 -9.925 1.00 14.36 O ATOM 334 OD2 ASP A 21 -8.318 -1.244 -8.820 1.00 18.03 O ATOM 0 H ASP A 21 -9.236 -4.161 -7.072 1.00 7.50 H new ATOM 0 HA ASP A 21 -7.015 -4.747 -8.757 1.00 7.70 H new ATOM 0 HB2 ASP A 21 -7.833 -2.635 -6.704 1.00 11.00 H new ATOM 0 HB3 ASP A 21 -6.183 -2.656 -7.296 1.00 11.00 H new ATOM 339 N THR A 22 -5.170 -5.468 -7.295 1.00 5.37 N ATOM 340 CA THR A 22 -4.078 -5.989 -6.532 1.00 6.01 C ATOM 341 C THR A 22 -3.327 -4.952 -5.769 1.00 8.01 C ATOM 342 O THR A 22 -3.473 -3.743 -5.944 1.00 8.11 O ATOM 343 CB THR A 22 -3.048 -6.782 -7.280 1.00 8.92 C ATOM 344 OG1 THR A 22 -2.607 -6.053 -8.416 1.00 10.22 O ATOM 345 CG2 THR A 22 -3.582 -8.115 -7.830 1.00 9.65 C ATOM 0 H THR A 22 -4.948 -5.355 -8.284 1.00 5.37 H new ATOM 0 HA THR A 22 -4.621 -6.664 -5.871 1.00 6.01 H new ATOM 0 HB THR A 22 -2.255 -6.974 -6.558 1.00 8.92 H new ATOM 0 HG1 THR A 22 -1.933 -6.576 -8.899 1.00 10.22 H new ATOM 0 HG21 THR A 22 -2.784 -8.636 -8.359 1.00 9.65 H new ATOM 0 HG22 THR A 22 -3.935 -8.734 -7.005 1.00 9.65 H new ATOM 0 HG23 THR A 22 -4.406 -7.921 -8.516 1.00 9.65 H new ATOM 353 N ILE A 23 -2.510 -5.393 -4.796 1.00 8.32 N ATOM 354 CA ILE A 23 -1.565 -4.616 -4.058 1.00 9.92 C ATOM 355 C ILE A 23 -0.608 -3.968 -4.998 1.00 10.01 C ATOM 356 O ILE A 23 -0.176 -2.834 -4.799 1.00 8.71 O ATOM 357 CB ILE A 23 -0.916 -5.325 -2.906 1.00 10.78 C ATOM 358 CG1 ILE A 23 -1.921 -6.076 -2.017 1.00 11.38 C ATOM 359 CG2 ILE A 23 -0.144 -4.312 -2.044 1.00 10.90 C ATOM 360 CD1 ILE A 23 -3.024 -5.258 -1.345 1.00 12.30 C ATOM 0 H ILE A 23 -2.512 -6.370 -4.504 1.00 8.32 H new ATOM 0 HA ILE A 23 -2.123 -3.832 -3.546 1.00 9.92 H new ATOM 0 HB ILE A 23 -0.242 -6.067 -3.334 1.00 10.78 H new ATOM 0 HG12 ILE A 23 -2.397 -6.846 -2.625 1.00 11.38 H new ATOM 0 HG13 ILE A 23 -1.360 -6.589 -1.236 1.00 11.38 H new ATOM 0 HG21 ILE A 23 0.326 -4.830 -1.208 1.00 10.90 H new ATOM 0 HG22 ILE A 23 0.623 -3.829 -2.649 1.00 10.90 H new ATOM 0 HG23 ILE A 23 -0.833 -3.559 -1.663 1.00 10.90 H new ATOM 0 HD11 ILE A 23 -3.656 -5.918 -0.751 1.00 12.30 H new ATOM 0 HD12 ILE A 23 -2.575 -4.505 -0.697 1.00 12.30 H new ATOM 0 HD13 ILE A 23 -3.628 -4.766 -2.107 1.00 12.30 H new ATOM 372 N GLU A 24 -0.219 -4.704 -6.054 1.00 9.54 N ATOM 373 CA GLU A 24 0.488 -4.222 -7.200 1.00 11.81 C ATOM 374 C GLU A 24 -0.084 -2.979 -7.788 1.00 11.14 C ATOM 375 O GLU A 24 0.649 -2.023 -8.039 1.00 10.62 O ATOM 376 CB GLU A 24 0.636 -5.377 -8.205 1.00 19.24 C ATOM 377 CG GLU A 24 2.111 -5.399 -8.611 1.00 27.76 C ATOM 378 CD GLU A 24 2.314 -6.299 -9.821 1.00 32.92 C ATOM 379 OE1 GLU A 24 1.358 -6.545 -10.605 1.00 34.80 O ATOM 380 OE2 GLU A 24 3.489 -6.664 -10.093 1.00 36.51 O ATOM 0 H GLU A 24 -0.412 -5.704 -6.110 1.00 9.54 H new ATOM 0 HA GLU A 24 1.481 -3.900 -6.886 1.00 11.81 H new ATOM 0 HB2 GLU A 24 0.341 -6.325 -7.755 1.00 19.24 H new ATOM 0 HB3 GLU A 24 -0.005 -5.223 -9.073 1.00 19.24 H new ATOM 0 HG2 GLU A 24 2.447 -4.388 -8.841 1.00 27.76 H new ATOM 0 HG3 GLU A 24 2.719 -5.755 -7.779 1.00 27.76 H new ATOM 387 N ASN A 25 -1.397 -2.961 -8.081 1.00 9.43 N ATOM 388 CA ASN A 25 -2.120 -1.833 -8.583 1.00 10.96 C ATOM 389 C ASN A 25 -2.356 -0.759 -7.577 1.00 9.68 C ATOM 390 O ASN A 25 -2.641 0.367 -7.982 1.00 9.33 O ATOM 391 CB ASN A 25 -3.449 -2.154 -9.288 1.00 16.78 C ATOM 392 CG ASN A 25 -3.389 -3.394 -10.168 1.00 22.31 C ATOM 393 OD1 ASN A 25 -2.383 -3.869 -10.692 1.00 25.66 O ATOM 394 ND2 ASN A 25 -4.594 -3.942 -10.480 1.00 24.70 N ATOM 0 H ASN A 25 -1.989 -3.783 -7.960 1.00 9.43 H new ATOM 0 HA ASN A 25 -1.429 -1.464 -9.341 1.00 10.96 H new ATOM 0 HB2 ASN A 25 -4.226 -2.290 -8.536 1.00 16.78 H new ATOM 0 HB3 ASN A 25 -3.742 -1.300 -9.898 1.00 16.78 H new ATOM 0 HD21 ASN A 25 -4.645 -4.725 -11.132 1.00 24.70 H new ATOM 0 HD22 ASN A 25 -5.447 -3.570 -10.062 1.00 24.70 H new ATOM 401 N VAL A 26 -2.133 -0.981 -6.270 1.00 6.52 N ATOM 402 CA VAL A 26 -2.185 0.020 -5.250 1.00 5.53 C ATOM 403 C VAL A 26 -0.871 0.714 -5.353 1.00 4.42 C ATOM 404 O VAL A 26 -0.792 1.938 -5.433 1.00 3.40 O ATOM 405 CB VAL A 26 -2.549 -0.497 -3.890 1.00 3.86 C ATOM 406 CG1 VAL A 26 -2.258 0.484 -2.742 1.00 7.25 C ATOM 407 CG2 VAL A 26 -4.065 -0.753 -3.891 1.00 8.12 C ATOM 0 H VAL A 26 -1.905 -1.906 -5.906 1.00 6.52 H new ATOM 0 HA VAL A 26 -3.005 0.722 -5.401 1.00 5.53 H new ATOM 0 HB VAL A 26 -1.945 -1.387 -3.714 1.00 3.86 H new ATOM 0 HG11 VAL A 26 -2.550 0.032 -1.794 1.00 7.25 H new ATOM 0 HG12 VAL A 26 -1.193 0.714 -2.721 1.00 7.25 H new ATOM 0 HG13 VAL A 26 -2.824 1.402 -2.896 1.00 7.25 H new ATOM 0 HG21 VAL A 26 -4.371 -1.131 -2.916 1.00 8.12 H new ATOM 0 HG22 VAL A 26 -4.591 0.178 -4.100 1.00 8.12 H new ATOM 0 HG23 VAL A 26 -4.309 -1.488 -4.658 1.00 8.12 H new ATOM 417 N LYS A 27 0.249 -0.032 -5.376 1.00 2.64 N ATOM 418 CA LYS A 27 1.587 0.383 -5.661 1.00 4.14 C ATOM 419 C LYS A 27 1.710 1.224 -6.886 1.00 5.58 C ATOM 420 O LYS A 27 2.473 2.187 -6.832 1.00 4.11 O ATOM 421 CB LYS A 27 2.633 -0.739 -5.554 1.00 3.97 C ATOM 422 CG LYS A 27 2.620 -1.305 -4.132 1.00 7.45 C ATOM 423 CD LYS A 27 3.431 -2.589 -3.945 1.00 9.02 C ATOM 424 CE LYS A 27 3.940 -2.851 -2.526 1.00 12.90 C ATOM 425 NZ LYS A 27 4.873 -3.999 -2.522 1.00 15.47 N ATOM 0 H LYS A 27 0.209 -1.031 -5.173 1.00 2.64 H new ATOM 0 HA LYS A 27 1.843 1.057 -4.844 1.00 4.14 H new ATOM 0 HB2 LYS A 27 2.413 -1.527 -6.274 1.00 3.97 H new ATOM 0 HB3 LYS A 27 3.623 -0.353 -5.796 1.00 3.97 H new ATOM 0 HG2 LYS A 27 3.005 -0.546 -3.451 1.00 7.45 H new ATOM 0 HG3 LYS A 27 1.587 -1.499 -3.843 1.00 7.45 H new ATOM 0 HD2 LYS A 27 2.815 -3.434 -4.252 1.00 9.02 H new ATOM 0 HD3 LYS A 27 4.287 -2.557 -4.619 1.00 9.02 H new ATOM 0 HE2 LYS A 27 4.443 -1.963 -2.142 1.00 12.90 H new ATOM 0 HE3 LYS A 27 3.100 -3.054 -1.862 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 4.845 -4.466 -1.593 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 4.592 -4.677 -3.259 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 5.839 -3.662 -2.711 1.00 15.47 H new ATOM 439 N ALA A 28 0.969 0.945 -7.973 1.00 6.61 N ATOM 440 CA ALA A 28 0.964 1.601 -9.243 1.00 7.74 C ATOM 441 C ALA A 28 0.615 3.049 -9.206 1.00 9.17 C ATOM 442 O ALA A 28 1.371 3.901 -9.671 1.00 11.45 O ATOM 443 CB ALA A 28 -0.071 0.931 -10.163 1.00 7.68 C ATOM 0 H ALA A 28 0.301 0.174 -7.956 1.00 6.61 H new ATOM 0 HA ALA A 28 1.990 1.513 -9.601 1.00 7.74 H new ATOM 0 HB1 ALA A 28 -0.075 1.431 -11.131 1.00 7.68 H new ATOM 0 HB2 ALA A 28 0.188 -0.119 -10.298 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -1.061 1.005 -9.712 1.00 7.68 H new ATOM 449 N LYS A 29 -0.426 3.425 -8.441 1.00 8.96 N ATOM 450 CA LYS A 29 -0.939 4.739 -8.209 1.00 7.90 C ATOM 451 C LYS A 29 0.058 5.476 -7.383 1.00 6.92 C ATOM 452 O LYS A 29 0.193 6.683 -7.577 1.00 6.87 O ATOM 453 CB LYS A 29 -2.364 4.817 -7.636 1.00 10.28 C ATOM 454 CG LYS A 29 -3.407 3.903 -8.282 1.00 14.94 C ATOM 455 CD LYS A 29 -3.717 4.238 -9.742 1.00 19.69 C ATOM 456 CE LYS A 29 -4.573 3.201 -10.472 1.00 22.63 C ATOM 457 NZ LYS A 29 -4.745 3.560 -11.897 1.00 24.98 N ATOM 0 H LYS A 29 -0.966 2.727 -7.930 1.00 8.96 H new ATOM 0 HA LYS A 29 -1.068 5.214 -9.181 1.00 7.90 H new ATOM 0 HB2 LYS A 29 -2.318 4.584 -6.572 1.00 10.28 H new ATOM 0 HB3 LYS A 29 -2.711 5.847 -7.722 1.00 10.28 H new ATOM 0 HG2 LYS A 29 -3.056 2.873 -8.224 1.00 14.94 H new ATOM 0 HG3 LYS A 29 -4.330 3.959 -7.704 1.00 14.94 H new ATOM 0 HD2 LYS A 29 -4.228 5.200 -9.778 1.00 19.69 H new ATOM 0 HD3 LYS A 29 -2.777 4.356 -10.280 1.00 19.69 H new ATOM 0 HE2 LYS A 29 -4.105 2.220 -10.395 1.00 22.63 H new ATOM 0 HE3 LYS A 29 -5.549 3.127 -9.992 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 -5.329 2.840 -12.368 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 -5.213 4.486 -11.968 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 -3.814 3.606 -12.358 1.00 24.98 H new ATOM 471 N ILE A 30 0.657 4.793 -6.391 1.00 4.57 N ATOM 472 CA ILE A 30 1.641 5.364 -5.524 1.00 5.58 C ATOM 473 C ILE A 30 2.889 5.615 -6.299 1.00 7.26 C ATOM 474 O ILE A 30 3.606 6.574 -6.020 1.00 9.46 O ATOM 475 CB ILE A 30 1.881 4.631 -4.238 1.00 5.36 C ATOM 476 CG1 ILE A 30 0.569 4.281 -3.516 1.00 2.94 C ATOM 477 CG2 ILE A 30 2.926 5.363 -3.379 1.00 2.78 C ATOM 478 CD1 ILE A 30 0.653 3.053 -2.610 1.00 2.00 C ATOM 0 H ILE A 30 0.451 3.815 -6.186 1.00 4.57 H new ATOM 0 HA ILE A 30 1.234 6.311 -5.170 1.00 5.58 H new ATOM 0 HB ILE A 30 2.321 3.659 -4.463 1.00 5.36 H new ATOM 0 HG12 ILE A 30 0.258 5.138 -2.918 1.00 2.94 H new ATOM 0 HG13 ILE A 30 -0.208 4.114 -4.262 1.00 2.94 H new ATOM 0 HG21 ILE A 30 3.084 4.813 -2.451 1.00 2.78 H new ATOM 0 HG22 ILE A 30 3.866 5.428 -3.927 1.00 2.78 H new ATOM 0 HG23 ILE A 30 2.569 6.367 -3.149 1.00 2.78 H new ATOM 0 HD11 ILE A 30 -0.316 2.880 -2.142 1.00 2.00 H new ATOM 0 HD12 ILE A 30 0.931 2.182 -3.203 1.00 2.00 H new ATOM 0 HD13 ILE A 30 1.404 3.221 -1.838 1.00 2.00 H new ATOM 490 N GLN A 31 3.253 4.794 -7.301 1.00 7.06 N ATOM 491 CA GLN A 31 4.347 5.043 -8.187 1.00 8.67 C ATOM 492 C GLN A 31 4.228 6.311 -8.961 1.00 10.90 C ATOM 493 O GLN A 31 5.191 7.074 -9.004 1.00 9.63 O ATOM 494 CB GLN A 31 4.594 3.935 -9.224 1.00 9.12 C ATOM 495 CG GLN A 31 6.024 3.819 -9.754 1.00 10.76 C ATOM 496 CD GLN A 31 6.217 2.720 -10.789 1.00 13.78 C ATOM 497 OE1 GLN A 31 6.981 1.759 -10.714 1.00 14.48 O ATOM 498 NE2 GLN A 31 5.520 2.879 -11.946 1.00 14.76 N ATOM 0 H GLN A 31 2.765 3.921 -7.501 1.00 7.06 H new ATOM 0 HA GLN A 31 5.181 5.097 -7.487 1.00 8.67 H new ATOM 0 HB2 GLN A 31 4.314 2.980 -8.780 1.00 9.12 H new ATOM 0 HB3 GLN A 31 3.927 4.101 -10.070 1.00 9.12 H new ATOM 0 HG2 GLN A 31 6.315 4.773 -10.194 1.00 10.76 H new ATOM 0 HG3 GLN A 31 6.697 3.636 -8.916 1.00 10.76 H new ATOM 0 HE21 GLN A 31 4.876 3.663 -12.050 1.00 14.76 H new ATOM 0 HE22 GLN A 31 5.642 2.214 -12.710 1.00 14.76 H new ATOM 507 N ASP A 32 3.024 6.579 -9.497 1.00 10.93 N ATOM 508 CA ASP A 32 2.626 7.797 -10.132 1.00 14.01 C ATOM 509 C ASP A 32 2.715 8.994 -9.249 1.00 14.04 C ATOM 510 O ASP A 32 3.402 9.956 -9.588 1.00 13.39 O ATOM 511 CB ASP A 32 1.151 7.697 -10.555 1.00 18.01 C ATOM 512 CG ASP A 32 1.011 6.712 -11.707 1.00 24.33 C ATOM 513 OD1 ASP A 32 1.852 6.751 -12.645 1.00 26.29 O ATOM 514 OD2 ASP A 32 -0.045 6.025 -11.690 1.00 25.17 O ATOM 0 H ASP A 32 2.272 5.890 -9.485 1.00 10.93 H new ATOM 0 HA ASP A 32 3.310 7.922 -10.971 1.00 14.01 H new ATOM 0 HB2 ASP A 32 0.542 7.373 -9.711 1.00 18.01 H new ATOM 0 HB3 ASP A 32 0.782 8.678 -10.856 1.00 18.01 H new ATOM 519 N LYS A 33 1.944 8.970 -8.147 1.00 14.22 N ATOM 520 CA LYS A 33 1.966 10.077 -7.243 1.00 14.00 C ATOM 521 C LYS A 33 3.231 10.504 -6.581 1.00 12.37 C ATOM 522 O LYS A 33 3.538 11.695 -6.579 1.00 12.17 O ATOM 523 CB LYS A 33 0.945 9.851 -6.115 1.00 18.62 C ATOM 524 CG LYS A 33 -0.518 10.046 -6.519 1.00 24.00 C ATOM 525 CD LYS A 33 -1.435 9.826 -5.315 1.00 27.61 C ATOM 526 CE LYS A 33 -2.941 10.048 -5.474 1.00 27.64 C ATOM 527 NZ LYS A 33 -3.172 11.493 -5.698 1.00 30.06 N ATOM 0 H LYS A 33 1.321 8.206 -7.886 1.00 14.22 H new ATOM 0 HA LYS A 33 1.749 10.887 -7.939 1.00 14.00 H new ATOM 0 HB2 LYS A 33 1.068 8.838 -5.731 1.00 18.62 H new ATOM 0 HB3 LYS A 33 1.174 10.533 -5.296 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -0.662 11.051 -6.916 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -0.778 9.349 -7.315 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -1.289 8.801 -4.974 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -1.089 10.481 -4.515 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -3.325 9.467 -6.312 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -3.471 9.711 -4.583 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 -4.191 11.669 -5.809 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -2.815 12.032 -4.884 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -2.673 11.795 -6.559 1.00 30.06 H new ATOM 541 N GLU A 34 3.933 9.554 -5.937 1.00 10.11 N ATOM 542 CA GLU A 34 4.877 9.809 -4.894 1.00 10.07 C ATOM 543 C GLU A 34 6.300 9.588 -5.278 1.00 9.32 C ATOM 544 O GLU A 34 7.171 10.341 -4.848 1.00 11.61 O ATOM 545 CB GLU A 34 4.522 8.925 -3.687 1.00 14.77 C ATOM 546 CG GLU A 34 3.224 9.186 -2.920 1.00 18.75 C ATOM 547 CD GLU A 34 3.193 10.549 -2.243 1.00 22.28 C ATOM 548 OE1 GLU A 34 2.754 11.521 -2.914 1.00 21.95 O ATOM 549 OE2 GLU A 34 3.709 10.678 -1.101 1.00 25.19 O ATOM 0 H GLU A 34 3.837 8.562 -6.154 1.00 10.11 H new ATOM 0 HA GLU A 34 4.802 10.870 -4.656 1.00 10.07 H new ATOM 0 HB2 GLU A 34 4.494 7.892 -4.035 1.00 14.77 H new ATOM 0 HB3 GLU A 34 5.343 8.999 -2.974 1.00 14.77 H new ATOM 0 HG2 GLU A 34 2.381 9.109 -3.607 1.00 18.75 H new ATOM 0 HG3 GLU A 34 3.092 8.410 -2.166 1.00 18.75 H new ATOM 556 N GLY A 35 6.502 8.647 -6.218 1.00 7.22 N ATOM 557 CA GLY A 35 7.786 8.329 -6.760 1.00 6.29 C ATOM 558 C GLY A 35 8.491 7.358 -5.877 1.00 6.93 C ATOM 559 O GLY A 35 9.712 7.429 -5.743 1.00 7.41 O ATOM 0 H GLY A 35 5.746 8.089 -6.614 1.00 7.22 H new ATOM 0 HA2 GLY A 35 7.673 7.908 -7.759 1.00 6.29 H new ATOM 0 HA3 GLY A 35 8.381 9.237 -6.862 1.00 6.29 H new ATOM 563 N ILE A 36 7.787 6.345 -5.340 1.00 5.86 N ATOM 564 CA ILE A 36 8.335 5.212 -4.660 1.00 6.07 C ATOM 565 C ILE A 36 8.334 3.998 -5.524 1.00 6.36 C ATOM 566 O ILE A 36 7.223 3.574 -5.839 1.00 6.18 O ATOM 567 CB ILE A 36 7.681 4.988 -3.329 1.00 7.47 C ATOM 568 CG1 ILE A 36 7.533 6.272 -2.495 1.00 8.52 C ATOM 569 CG2 ILE A 36 8.551 4.044 -2.483 1.00 7.36 C ATOM 570 CD1 ILE A 36 6.520 6.130 -1.360 1.00 9.49 C ATOM 0 H ILE A 36 6.768 6.316 -5.384 1.00 5.86 H new ATOM 0 HA ILE A 36 9.381 5.432 -4.446 1.00 6.07 H new ATOM 0 HB ILE A 36 6.693 4.584 -3.553 1.00 7.47 H new ATOM 0 HG12 ILE A 36 8.503 6.542 -2.078 1.00 8.52 H new ATOM 0 HG13 ILE A 36 7.228 7.090 -3.148 1.00 8.52 H new ATOM 0 HG21 ILE A 36 8.076 3.881 -1.516 1.00 7.36 H new ATOM 0 HG22 ILE A 36 8.661 3.090 -2.999 1.00 7.36 H new ATOM 0 HG23 ILE A 36 9.534 4.491 -2.334 1.00 7.36 H new ATOM 0 HD11 ILE A 36 6.459 7.067 -0.807 1.00 9.49 H new ATOM 0 HD12 ILE A 36 5.541 5.889 -1.774 1.00 9.49 H new ATOM 0 HD13 ILE A 36 6.836 5.332 -0.688 1.00 9.49 H new ATOM 582 N PRO A 37 9.376 3.310 -5.886 1.00 8.65 N ATOM 583 CA PRO A 37 9.286 2.063 -6.589 1.00 9.18 C ATOM 584 C PRO A 37 8.528 1.005 -5.863 1.00 9.85 C ATOM 585 O PRO A 37 8.649 0.866 -4.647 1.00 8.51 O ATOM 586 CB PRO A 37 10.755 1.713 -6.818 1.00 11.42 C ATOM 587 CG PRO A 37 11.497 3.054 -6.931 1.00 9.27 C ATOM 588 CD PRO A 37 10.643 4.000 -6.073 1.00 8.33 C ATOM 0 HA PRO A 37 8.711 2.141 -7.512 1.00 9.18 H new ATOM 0 HB2 PRO A 37 11.148 1.118 -5.993 1.00 11.42 H new ATOM 0 HB3 PRO A 37 10.878 1.121 -7.725 1.00 11.42 H new ATOM 0 HG2 PRO A 37 12.518 2.982 -6.557 1.00 9.27 H new ATOM 0 HG3 PRO A 37 11.560 3.394 -7.965 1.00 9.27 H new ATOM 0 HD2 PRO A 37 11.124 4.205 -5.117 1.00 8.33 H new ATOM 0 HD3 PRO A 37 10.499 4.959 -6.570 1.00 8.33 H new ATOM 596 N PRO A 38 7.810 0.129 -6.500 1.00 8.71 N ATOM 597 CA PRO A 38 7.050 -0.923 -5.889 1.00 9.08 C ATOM 598 C PRO A 38 7.813 -1.896 -5.058 1.00 9.28 C ATOM 599 O PRO A 38 7.432 -2.410 -4.008 1.00 6.50 O ATOM 600 CB PRO A 38 6.344 -1.570 -7.078 1.00 10.31 C ATOM 601 CG PRO A 38 5.931 -0.346 -7.909 1.00 10.81 C ATOM 602 CD PRO A 38 7.182 0.533 -7.749 1.00 12.00 C ATOM 0 HA PRO A 38 6.374 -0.522 -5.134 1.00 9.08 H new ATOM 0 HB2 PRO A 38 7.006 -2.235 -7.633 1.00 10.31 H new ATOM 0 HB3 PRO A 38 5.483 -2.162 -6.768 1.00 10.31 H new ATOM 0 HG2 PRO A 38 5.732 -0.599 -8.950 1.00 10.81 H new ATOM 0 HG3 PRO A 38 5.033 0.135 -7.521 1.00 10.81 H new ATOM 0 HD2 PRO A 38 7.863 0.396 -8.589 1.00 12.00 H new ATOM 0 HD3 PRO A 38 6.914 1.589 -7.725 1.00 12.00 H new ATOM 610 N ASP A 39 9.093 -2.108 -5.412 1.00 11.20 N ATOM 611 CA ASP A 39 10.053 -2.817 -4.625 1.00 14.96 C ATOM 612 C ASP A 39 10.375 -2.139 -3.338 1.00 13.99 C ATOM 613 O ASP A 39 10.335 -2.755 -2.274 1.00 13.75 O ATOM 614 CB ASP A 39 11.390 -3.038 -5.351 1.00 24.16 C ATOM 615 CG ASP A 39 11.181 -4.101 -6.420 1.00 31.06 C ATOM 616 OD1 ASP A 39 11.331 -5.284 -6.015 1.00 35.55 O ATOM 617 OD2 ASP A 39 10.792 -3.805 -7.582 1.00 34.22 O ATOM 0 H ASP A 39 9.478 -1.767 -6.293 1.00 11.20 H new ATOM 0 HA ASP A 39 9.563 -3.772 -4.437 1.00 14.96 H new ATOM 0 HB2 ASP A 39 11.736 -2.108 -5.802 1.00 24.16 H new ATOM 0 HB3 ASP A 39 12.158 -3.355 -4.645 1.00 24.16 H new ATOM 622 N GLN A 40 10.538 -0.804 -3.381 1.00 11.60 N ATOM 623 CA GLN A 40 10.713 0.073 -2.265 1.00 10.76 C ATOM 624 C GLN A 40 9.514 0.123 -1.382 1.00 8.01 C ATOM 625 O GLN A 40 9.623 0.283 -0.167 1.00 8.96 O ATOM 626 CB GLN A 40 11.328 1.397 -2.750 1.00 11.14 C ATOM 627 CG GLN A 40 11.951 2.212 -1.614 1.00 14.85 C ATOM 628 CD GLN A 40 12.515 3.592 -1.917 1.00 16.11 C ATOM 629 OE1 GLN A 40 12.014 4.479 -1.228 1.00 20.52 O ATOM 630 NE2 GLN A 40 13.523 3.785 -2.809 1.00 18.16 N ATOM 0 H GLN A 40 10.548 -0.300 -4.268 1.00 11.60 H new ATOM 0 HA GLN A 40 11.449 -0.319 -1.563 1.00 10.76 H new ATOM 0 HB2 GLN A 40 12.090 1.185 -3.500 1.00 11.14 H new ATOM 0 HB3 GLN A 40 10.557 1.993 -3.239 1.00 11.14 H new ATOM 0 HG2 GLN A 40 11.193 2.330 -0.840 1.00 14.85 H new ATOM 0 HG3 GLN A 40 12.756 1.615 -1.184 1.00 14.85 H new ATOM 0 HE21 GLN A 40 13.887 2.998 -3.345 1.00 18.16 H new ATOM 0 HE22 GLN A 40 13.915 4.717 -2.942 1.00 18.16 H new ATOM 639 N GLN A 41 8.279 0.036 -1.908 1.00 6.52 N ATOM 640 CA GLN A 41 7.131 0.139 -1.062 1.00 3.87 C ATOM 641 C GLN A 41 6.752 -1.105 -0.335 1.00 4.79 C ATOM 642 O GLN A 41 6.646 -2.111 -1.035 1.00 6.34 O ATOM 643 CB GLN A 41 5.892 0.520 -1.890 1.00 4.20 C ATOM 644 CG GLN A 41 5.938 1.776 -2.763 1.00 3.20 C ATOM 645 CD GLN A 41 4.621 1.959 -3.503 1.00 4.89 C ATOM 646 OE1 GLN A 41 3.524 1.780 -2.976 1.00 5.21 O ATOM 647 NE2 GLN A 41 4.692 2.294 -4.819 1.00 7.13 N ATOM 0 H GLN A 41 8.077 -0.103 -2.898 1.00 6.52 H new ATOM 0 HA GLN A 41 7.424 0.891 -0.330 1.00 3.87 H new ATOM 0 HB2 GLN A 41 5.659 -0.324 -2.540 1.00 4.20 H new ATOM 0 HB3 GLN A 41 5.056 0.630 -1.199 1.00 4.20 H new ATOM 0 HG2 GLN A 41 6.138 2.650 -2.143 1.00 3.20 H new ATOM 0 HG3 GLN A 41 6.756 1.699 -3.479 1.00 3.20 H new ATOM 0 HE21 GLN A 41 5.600 2.443 -5.259 1.00 7.13 H new ATOM 0 HE22 GLN A 41 3.837 2.396 -5.366 1.00 7.13 H new ATOM 656 N ARG A 42 6.410 -0.954 0.957 1.00 5.73 N ATOM 657 CA ARG A 42 5.771 -2.003 1.690 1.00 6.97 C ATOM 658 C ARG A 42 4.548 -1.483 2.364 1.00 7.15 C ATOM 659 O ARG A 42 4.596 -0.546 3.159 1.00 7.33 O ATOM 660 CB ARG A 42 6.829 -2.694 2.566 1.00 13.23 C ATOM 661 CG ARG A 42 6.316 -3.715 3.585 1.00 21.27 C ATOM 662 CD ARG A 42 7.446 -4.493 4.261 1.00 26.14 C ATOM 663 NE ARG A 42 8.048 -5.456 3.296 1.00 32.26 N ATOM 664 CZ ARG A 42 9.218 -6.110 3.553 1.00 34.32 C ATOM 665 NH1 ARG A 42 10.010 -5.743 4.602 1.00 35.30 N ATOM 666 NH2 ARG A 42 9.529 -7.240 2.854 1.00 36.39 N ATOM 0 H ARG A 42 6.576 -0.104 1.495 1.00 5.73 H new ATOM 0 HA ARG A 42 5.378 -2.795 1.052 1.00 6.97 H new ATOM 0 HB2 ARG A 42 7.540 -3.196 1.909 1.00 13.23 H new ATOM 0 HB3 ARG A 42 7.381 -1.924 3.104 1.00 13.23 H new ATOM 0 HG2 ARG A 42 5.729 -3.200 4.346 1.00 21.27 H new ATOM 0 HG3 ARG A 42 5.646 -4.415 3.086 1.00 21.27 H new ATOM 0 HD2 ARG A 42 8.208 -3.803 4.623 1.00 26.14 H new ATOM 0 HD3 ARG A 42 7.062 -5.028 5.130 1.00 26.14 H new ATOM 0 HE ARG A 42 7.569 -5.632 2.413 1.00 32.26 H new ATOM 0 HH11 ARG A 42 9.730 -4.970 5.206 1.00 35.30 H new ATOM 0 HH12 ARG A 42 10.882 -6.241 4.782 1.00 35.30 H new ATOM 0 HH21 ARG A 42 8.888 -7.592 2.143 1.00 36.39 H new ATOM 0 HH22 ARG A 42 10.402 -7.732 3.043 1.00 36.39 H new ATOM 680 N LEU A 43 3.377 -2.025 1.986 1.00 4.65 N ATOM 681 CA LEU A 43 2.116 -1.643 2.541 1.00 3.51 C ATOM 682 C LEU A 43 1.801 -2.527 3.699 1.00 5.56 C ATOM 683 O LEU A 43 1.787 -3.736 3.478 1.00 4.19 O ATOM 684 CB LEU A 43 0.999 -1.648 1.484 1.00 3.74 C ATOM 685 CG LEU A 43 1.380 -0.713 0.324 1.00 6.32 C ATOM 686 CD1 LEU A 43 0.473 -0.900 -0.904 1.00 6.41 C ATOM 687 CD2 LEU A 43 1.424 0.803 0.581 1.00 9.55 C ATOM 0 H LEU A 43 3.305 -2.751 1.273 1.00 4.65 H new ATOM 0 HA LEU A 43 2.182 -0.615 2.897 1.00 3.51 H new ATOM 0 HB2 LEU A 43 0.842 -2.660 1.112 1.00 3.74 H new ATOM 0 HB3 LEU A 43 0.060 -1.324 1.932 1.00 3.74 H new ATOM 0 HG LEU A 43 2.408 -1.038 0.168 1.00 6.32 H new ATOM 0 HD11 LEU A 43 0.785 -0.217 -1.694 1.00 6.41 H new ATOM 0 HD12 LEU A 43 0.551 -1.927 -1.261 1.00 6.41 H new ATOM 0 HD13 LEU A 43 -0.560 -0.689 -0.629 1.00 6.41 H new ATOM 0 HD21 LEU A 43 1.709 1.319 -0.336 1.00 9.55 H new ATOM 0 HD22 LEU A 43 0.440 1.147 0.901 1.00 9.55 H new ATOM 0 HD23 LEU A 43 2.155 1.019 1.361 1.00 9.55 H new ATOM 699 N ILE A 44 1.572 -2.091 4.951 1.00 4.58 N ATOM 700 CA ILE A 44 1.228 -2.877 6.095 1.00 5.55 C ATOM 701 C ILE A 44 -0.181 -2.567 6.468 1.00 5.46 C ATOM 702 O ILE A 44 -0.559 -1.397 6.480 1.00 6.04 O ATOM 703 CB ILE A 44 2.143 -2.631 7.257 1.00 6.80 C ATOM 704 CG1 ILE A 44 3.606 -2.810 6.817 1.00 10.31 C ATOM 705 CG2 ILE A 44 1.808 -3.314 8.594 1.00 7.39 C ATOM 706 CD1 ILE A 44 4.672 -2.867 7.910 1.00 13.90 C ATOM 0 H ILE A 44 1.634 -1.099 5.181 1.00 4.58 H new ATOM 0 HA ILE A 44 1.336 -3.931 5.837 1.00 5.55 H new ATOM 0 HB ILE A 44 1.966 -1.591 7.532 1.00 6.80 H new ATOM 0 HG12 ILE A 44 3.672 -3.730 6.236 1.00 10.31 H new ATOM 0 HG13 ILE A 44 3.857 -1.989 6.145 1.00 10.31 H new ATOM 0 HG21 ILE A 44 2.557 -3.043 9.338 1.00 7.39 H new ATOM 0 HG22 ILE A 44 0.825 -2.988 8.933 1.00 7.39 H new ATOM 0 HG23 ILE A 44 1.805 -4.396 8.459 1.00 7.39 H new ATOM 0 HD11 ILE A 44 5.654 -2.995 7.454 1.00 13.90 H new ATOM 0 HD12 ILE A 44 4.656 -1.940 8.482 1.00 13.90 H new ATOM 0 HD13 ILE A 44 4.468 -3.707 8.574 1.00 13.90 H new ATOM 718 N PHE A 45 -1.041 -3.567 6.734 1.00 6.75 N ATOM 719 CA PHE A 45 -2.373 -3.499 7.250 1.00 4.70 C ATOM 720 C PHE A 45 -2.362 -4.164 8.584 1.00 6.34 C ATOM 721 O PHE A 45 -2.176 -5.362 8.787 1.00 5.45 O ATOM 722 CB PHE A 45 -3.288 -4.325 6.330 1.00 5.51 C ATOM 723 CG PHE A 45 -4.754 -4.247 6.587 1.00 5.98 C ATOM 724 CD1 PHE A 45 -5.416 -3.209 7.201 1.00 6.86 C ATOM 725 CD2 PHE A 45 -5.538 -5.315 6.221 1.00 5.87 C ATOM 726 CE1 PHE A 45 -6.764 -3.213 7.474 1.00 6.68 C ATOM 727 CE2 PHE A 45 -6.897 -5.341 6.430 1.00 6.64 C ATOM 728 CZ PHE A 45 -7.472 -4.360 7.202 1.00 6.84 C ATOM 0 H PHE A 45 -0.766 -4.535 6.566 1.00 6.75 H new ATOM 0 HA PHE A 45 -2.717 -2.467 7.314 1.00 4.70 H new ATOM 0 HB2 PHE A 45 -3.107 -4.011 5.302 1.00 5.51 H new ATOM 0 HB3 PHE A 45 -2.987 -5.370 6.402 1.00 5.51 H new ATOM 0 HD1 PHE A 45 -4.843 -2.339 7.486 1.00 6.86 H new ATOM 0 HD2 PHE A 45 -5.069 -6.167 5.751 1.00 5.87 H new ATOM 0 HE1 PHE A 45 -7.251 -2.343 7.889 1.00 6.68 H new ATOM 0 HE2 PHE A 45 -7.504 -6.121 5.994 1.00 6.64 H new ATOM 0 HZ PHE A 45 -8.471 -4.489 7.592 1.00 6.84 H new ATOM 738 N ALA A 46 -2.470 -3.337 9.640 1.00 6.53 N ATOM 739 CA ALA A 46 -2.231 -3.625 11.020 1.00 7.15 C ATOM 740 C ALA A 46 -0.809 -3.992 11.271 1.00 9.00 C ATOM 741 O ALA A 46 0.006 -3.101 11.503 1.00 11.15 O ATOM 742 CB ALA A 46 -3.226 -4.585 11.695 1.00 8.99 C ATOM 0 H ALA A 46 -2.755 -2.366 9.510 1.00 6.53 H new ATOM 0 HA ALA A 46 -2.430 -2.680 11.526 1.00 7.15 H new ATOM 0 HB1 ALA A 46 -2.943 -4.728 12.738 1.00 8.99 H new ATOM 0 HB2 ALA A 46 -4.230 -4.163 11.645 1.00 8.99 H new ATOM 0 HB3 ALA A 46 -3.211 -5.546 11.180 1.00 8.99 H new ATOM 748 N GLY A 47 -0.520 -5.306 11.302 1.00 9.35 N ATOM 749 CA GLY A 47 0.801 -5.784 11.568 1.00 11.68 C ATOM 750 C GLY A 47 1.268 -6.620 10.426 1.00 11.14 C ATOM 751 O GLY A 47 2.381 -7.140 10.372 1.00 13.93 O ATOM 0 H GLY A 47 -1.208 -6.042 11.141 1.00 9.35 H new ATOM 0 HA2 GLY A 47 1.479 -4.944 11.719 1.00 11.68 H new ATOM 0 HA3 GLY A 47 0.809 -6.369 12.488 1.00 11.68 H new ATOM 755 N LYS A 48 0.424 -6.904 9.419 1.00 10.47 N ATOM 756 CA LYS A 48 0.615 -7.887 8.398 1.00 8.82 C ATOM 757 C LYS A 48 1.120 -7.148 7.206 1.00 7.68 C ATOM 758 O LYS A 48 0.497 -6.126 6.925 1.00 6.47 O ATOM 759 CB LYS A 48 -0.705 -8.603 8.064 1.00 9.74 C ATOM 760 CG LYS A 48 -0.749 -9.715 7.014 1.00 14.14 C ATOM 761 CD LYS A 48 -2.206 -10.138 6.814 1.00 16.32 C ATOM 762 CE LYS A 48 -3.013 -10.667 8.001 1.00 20.04 C ATOM 763 NZ LYS A 48 -4.281 -11.159 7.416 1.00 23.92 N ATOM 0 H LYS A 48 -0.460 -6.407 9.311 1.00 10.47 H new ATOM 0 HA LYS A 48 1.315 -8.657 8.723 1.00 8.82 H new ATOM 0 HB2 LYS A 48 -1.084 -9.026 8.994 1.00 9.74 H new ATOM 0 HB3 LYS A 48 -1.414 -7.837 7.749 1.00 9.74 H new ATOM 0 HG2 LYS A 48 -0.324 -9.365 6.073 1.00 14.14 H new ATOM 0 HG3 LYS A 48 -0.149 -10.565 7.338 1.00 14.14 H new ATOM 0 HD2 LYS A 48 -2.742 -9.278 6.413 1.00 16.32 H new ATOM 0 HD3 LYS A 48 -2.218 -10.908 6.043 1.00 16.32 H new ATOM 0 HE2 LYS A 48 -2.480 -11.466 8.515 1.00 20.04 H new ATOM 0 HE3 LYS A 48 -3.196 -9.882 8.735 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 -4.888 -11.538 8.171 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 -4.770 -10.375 6.939 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 -4.077 -11.910 6.727 1.00 23.92 H new ATOM 777 N GLN A 49 2.246 -7.477 6.548 1.00 8.89 N ATOM 778 CA GLN A 49 2.726 -6.849 5.357 1.00 7.18 C ATOM 779 C GLN A 49 2.143 -7.611 4.217 1.00 8.23 C ATOM 780 O GLN A 49 2.019 -8.830 4.112 1.00 9.70 O ATOM 781 CB GLN A 49 4.257 -6.991 5.326 1.00 11.67 C ATOM 782 CG GLN A 49 4.859 -8.398 5.294 1.00 15.82 C ATOM 783 CD GLN A 49 6.381 -8.391 5.269 1.00 20.21 C ATOM 784 OE1 GLN A 49 6.992 -7.846 6.187 1.00 23.23 O ATOM 785 NE2 GLN A 49 7.004 -9.030 4.243 1.00 20.67 N ATOM 0 H GLN A 49 2.858 -8.228 6.868 1.00 8.89 H new ATOM 0 HA GLN A 49 2.455 -5.794 5.309 1.00 7.18 H new ATOM 0 HB2 GLN A 49 4.622 -6.454 4.450 1.00 11.67 H new ATOM 0 HB3 GLN A 49 4.655 -6.480 6.202 1.00 11.67 H new ATOM 0 HG2 GLN A 49 4.518 -8.954 6.167 1.00 15.82 H new ATOM 0 HG3 GLN A 49 4.489 -8.926 4.415 1.00 15.82 H new ATOM 0 HE21 GLN A 49 6.453 -9.467 3.505 1.00 20.67 H new ATOM 0 HE22 GLN A 49 8.023 -9.072 4.212 1.00 20.67 H new ATOM 794 N LEU A 50 1.754 -6.870 3.164 1.00 6.51 N ATOM 795 CA LEU A 50 0.969 -7.408 2.096 1.00 7.41 C ATOM 796 C LEU A 50 1.733 -7.668 0.844 1.00 8.27 C ATOM 797 O LEU A 50 2.484 -6.785 0.432 1.00 8.34 O ATOM 798 CB LEU A 50 0.065 -6.217 1.735 1.00 7.13 C ATOM 799 CG LEU A 50 -0.900 -5.714 2.822 1.00 7.53 C ATOM 800 CD1 LEU A 50 -1.578 -4.467 2.228 1.00 9.11 C ATOM 801 CD2 LEU A 50 -1.964 -6.709 3.314 1.00 8.14 C ATOM 0 H LEU A 50 1.987 -5.883 3.052 1.00 6.51 H new ATOM 0 HA LEU A 50 0.513 -8.346 2.412 1.00 7.41 H new ATOM 0 HB2 LEU A 50 0.704 -5.385 1.439 1.00 7.13 H new ATOM 0 HB3 LEU A 50 -0.525 -6.493 0.861 1.00 7.13 H new ATOM 0 HG LEU A 50 -0.313 -5.524 3.720 1.00 7.53 H new ATOM 0 HD11 LEU A 50 -2.281 -4.056 2.952 1.00 9.11 H new ATOM 0 HD12 LEU A 50 -0.821 -3.719 1.992 1.00 9.11 H new ATOM 0 HD13 LEU A 50 -2.113 -4.742 1.319 1.00 9.11 H new ATOM 0 HD21 LEU A 50 -2.580 -6.235 4.078 1.00 8.14 H new ATOM 0 HD22 LEU A 50 -2.593 -7.012 2.477 1.00 8.14 H new ATOM 0 HD23 LEU A 50 -1.474 -7.586 3.736 1.00 8.14 H new ATOM 813 N GLU A 51 1.529 -8.854 0.243 1.00 9.43 N ATOM 814 CA GLU A 51 2.056 -9.302 -1.009 1.00 11.90 C ATOM 815 C GLU A 51 1.376 -8.660 -2.169 1.00 11.49 C ATOM 816 O GLU A 51 0.179 -8.379 -2.191 1.00 9.88 O ATOM 817 CB GLU A 51 1.853 -10.815 -1.198 1.00 16.56 C ATOM 818 CG GLU A 51 2.696 -11.514 -0.129 1.00 26.06 C ATOM 819 CD GLU A 51 2.500 -13.022 -0.058 1.00 29.86 C ATOM 820 OE1 GLU A 51 1.667 -13.655 -0.760 1.00 32.13 O ATOM 821 OE2 GLU A 51 3.221 -13.614 0.789 1.00 33.44 O ATOM 0 H GLU A 51 0.939 -9.565 0.676 1.00 9.43 H new ATOM 0 HA GLU A 51 3.113 -9.037 -0.980 1.00 11.90 H new ATOM 0 HB2 GLU A 51 0.801 -11.079 -1.094 1.00 16.56 H new ATOM 0 HB3 GLU A 51 2.162 -11.124 -2.197 1.00 16.56 H new ATOM 0 HG2 GLU A 51 3.749 -11.306 -0.320 1.00 26.06 H new ATOM 0 HG3 GLU A 51 2.457 -11.083 0.843 1.00 26.06 H new ATOM 828 N ASP A 52 2.092 -8.588 -3.305 1.00 12.71 N ATOM 829 CA ASP A 52 1.851 -7.838 -4.499 1.00 16.56 C ATOM 830 C ASP A 52 0.735 -8.404 -5.308 1.00 15.83 C ATOM 831 O ASP A 52 -0.200 -7.688 -5.664 1.00 17.21 O ATOM 832 CB ASP A 52 3.145 -7.906 -5.327 1.00 21.05 C ATOM 833 CG ASP A 52 4.216 -7.041 -4.677 1.00 25.12 C ATOM 834 OD1 ASP A 52 4.004 -5.806 -4.542 1.00 28.37 O ATOM 835 OD2 ASP A 52 5.230 -7.663 -4.261 1.00 25.82 O ATOM 0 H ASP A 52 2.952 -9.129 -3.393 1.00 12.71 H new ATOM 0 HA ASP A 52 1.570 -6.819 -4.234 1.00 16.56 H new ATOM 0 HB2 ASP A 52 3.490 -8.938 -5.397 1.00 21.05 H new ATOM 0 HB3 ASP A 52 2.956 -7.564 -6.344 1.00 21.05 H new ATOM 840 N GLY A 53 0.827 -9.696 -5.672 1.00 15.00 N ATOM 841 CA GLY A 53 -0.078 -10.347 -6.567 1.00 11.77 C ATOM 842 C GLY A 53 -1.338 -10.931 -6.027 1.00 11.10 C ATOM 843 O GLY A 53 -1.884 -11.883 -6.582 1.00 11.25 O ATOM 0 H GLY A 53 1.563 -10.312 -5.328 1.00 15.00 H new ATOM 0 HA2 GLY A 53 -0.354 -9.626 -7.337 1.00 11.77 H new ATOM 0 HA3 GLY A 53 0.470 -11.149 -7.062 1.00 11.77 H new ATOM 847 N ARG A 54 -1.734 -10.488 -4.820 1.00 8.53 N ATOM 848 CA ARG A 54 -3.003 -10.755 -4.216 1.00 9.05 C ATOM 849 C ARG A 54 -3.781 -9.490 -4.090 1.00 8.96 C ATOM 850 O ARG A 54 -3.287 -8.364 -4.084 1.00 11.60 O ATOM 851 CB ARG A 54 -2.813 -11.379 -2.823 1.00 7.97 C ATOM 852 CG ARG A 54 -1.877 -12.589 -2.794 1.00 9.62 C ATOM 853 CD ARG A 54 -1.881 -13.322 -1.452 1.00 12.20 C ATOM 854 NE ARG A 54 -0.753 -14.290 -1.545 1.00 18.23 N ATOM 855 CZ ARG A 54 -0.852 -15.648 -1.650 1.00 22.08 C ATOM 856 NH1 ARG A 54 -2.049 -16.206 -1.993 1.00 23.38 N ATOM 857 NH2 ARG A 54 0.187 -16.502 -1.419 1.00 25.50 N ATOM 0 H ARG A 54 -1.133 -9.910 -4.232 1.00 8.53 H new ATOM 0 HA ARG A 54 -3.547 -11.456 -4.849 1.00 9.05 H new ATOM 0 HB2 ARG A 54 -2.423 -10.618 -2.147 1.00 7.97 H new ATOM 0 HB3 ARG A 54 -3.787 -11.679 -2.437 1.00 7.97 H new ATOM 0 HG2 ARG A 54 -2.168 -13.284 -3.581 1.00 9.62 H new ATOM 0 HG3 ARG A 54 -0.862 -12.261 -3.018 1.00 9.62 H new ATOM 0 HD2 ARG A 54 -1.741 -12.629 -0.622 1.00 12.20 H new ATOM 0 HD3 ARG A 54 -2.829 -13.834 -1.283 1.00 12.20 H new ATOM 0 HE ARG A 54 0.189 -13.899 -1.529 1.00 18.23 H new ATOM 0 HH11 ARG A 54 -2.858 -15.610 -2.168 1.00 23.38 H new ATOM 0 HH12 ARG A 54 -2.135 -17.219 -2.074 1.00 23.38 H new ATOM 0 HH21 ARG A 54 1.100 -16.134 -1.152 1.00 25.50 H new ATOM 0 HH22 ARG A 54 0.051 -17.508 -1.514 1.00 25.50 H new ATOM 871 N THR A 55 -5.109 -9.654 -4.227 1.00 9.05 N ATOM 872 CA THR A 55 -6.145 -8.670 -4.183 1.00 9.03 C ATOM 873 C THR A 55 -6.523 -8.150 -2.839 1.00 8.15 C ATOM 874 O THR A 55 -6.231 -8.794 -1.832 1.00 5.91 O ATOM 875 CB THR A 55 -7.406 -8.975 -4.936 1.00 11.15 C ATOM 876 OG1 THR A 55 -8.052 -10.116 -4.391 1.00 11.95 O ATOM 877 CG2 THR A 55 -7.072 -9.278 -6.407 1.00 11.71 C ATOM 0 H THR A 55 -5.497 -10.584 -4.387 1.00 9.05 H new ATOM 0 HA THR A 55 -5.610 -7.885 -4.717 1.00 9.03 H new ATOM 0 HB THR A 55 -8.062 -8.108 -4.860 1.00 11.15 H new ATOM 0 HG1 THR A 55 -8.992 -9.905 -4.212 1.00 11.95 H new ATOM 0 HG21 THR A 55 -7.991 -9.499 -6.951 1.00 11.71 H new ATOM 0 HG22 THR A 55 -6.585 -8.412 -6.855 1.00 11.71 H new ATOM 0 HG23 THR A 55 -6.404 -10.138 -6.459 1.00 11.71 H new ATOM 885 N LEU A 56 -7.213 -6.999 -2.933 1.00 6.91 N ATOM 886 CA LEU A 56 -7.798 -6.323 -1.817 1.00 8.29 C ATOM 887 C LEU A 56 -8.764 -7.224 -1.127 1.00 8.05 C ATOM 888 O LEU A 56 -8.745 -7.340 0.097 1.00 10.17 O ATOM 889 CB LEU A 56 -8.395 -4.976 -2.256 1.00 6.60 C ATOM 890 CG LEU A 56 -7.309 -3.945 -2.608 1.00 7.73 C ATOM 891 CD1 LEU A 56 -7.642 -2.789 -3.567 1.00 8.64 C ATOM 892 CD2 LEU A 56 -6.672 -3.375 -1.330 1.00 9.85 C ATOM 0 H LEU A 56 -7.369 -6.521 -3.820 1.00 6.91 H new ATOM 0 HA LEU A 56 -7.032 -6.078 -1.081 1.00 8.29 H new ATOM 0 HB2 LEU A 56 -9.040 -5.131 -3.121 1.00 6.60 H new ATOM 0 HB3 LEU A 56 -9.023 -4.581 -1.457 1.00 6.60 H new ATOM 0 HG LEU A 56 -6.624 -4.554 -3.197 1.00 7.73 H new ATOM 0 HD11 LEU A 56 -6.761 -2.162 -3.701 1.00 8.64 H new ATOM 0 HD12 LEU A 56 -7.949 -3.193 -4.531 1.00 8.64 H new ATOM 0 HD13 LEU A 56 -8.452 -2.192 -3.149 1.00 8.64 H new ATOM 0 HD21 LEU A 56 -5.906 -2.647 -1.599 1.00 9.85 H new ATOM 0 HD22 LEU A 56 -7.439 -2.889 -0.727 1.00 9.85 H new ATOM 0 HD23 LEU A 56 -6.219 -4.184 -0.757 1.00 9.85 H new ATOM 904 N SER A 57 -9.671 -7.843 -1.905 1.00 8.92 N ATOM 905 CA SER A 57 -10.698 -8.773 -1.551 1.00 9.00 C ATOM 906 C SER A 57 -10.333 -10.039 -0.856 1.00 9.44 C ATOM 907 O SER A 57 -10.901 -10.278 0.208 1.00 10.91 O ATOM 908 CB SER A 57 -11.735 -8.959 -2.672 1.00 10.32 C ATOM 909 OG SER A 57 -11.137 -9.489 -3.846 1.00 13.59 O ATOM 0 H SER A 57 -9.681 -7.665 -2.909 1.00 8.92 H new ATOM 0 HA SER A 57 -11.170 -8.250 -0.719 1.00 9.00 H new ATOM 0 HB2 SER A 57 -12.526 -9.627 -2.331 1.00 10.32 H new ATOM 0 HB3 SER A 57 -12.203 -8.001 -2.900 1.00 10.32 H new ATOM 0 HG SER A 57 -10.864 -8.754 -4.434 1.00 13.59 H new ATOM 915 N ASP A 58 -9.262 -10.701 -1.330 1.00 9.11 N ATOM 916 CA ASP A 58 -8.569 -11.712 -0.595 1.00 7.91 C ATOM 917 C ASP A 58 -8.048 -11.460 0.778 1.00 9.12 C ATOM 918 O ASP A 58 -8.458 -12.139 1.719 1.00 8.61 O ATOM 919 CB ASP A 58 -7.413 -12.174 -1.498 1.00 8.41 C ATOM 920 CG ASP A 58 -6.927 -13.576 -1.163 1.00 11.50 C ATOM 921 OD1 ASP A 58 -7.734 -14.523 -1.363 1.00 11.70 O ATOM 922 OD2 ASP A 58 -5.828 -13.699 -0.558 1.00 10.05 O ATOM 0 H ASP A 58 -8.866 -10.527 -2.254 1.00 9.11 H new ATOM 0 HA ASP A 58 -9.348 -12.440 -0.368 1.00 7.91 H new ATOM 0 HB2 ASP A 58 -7.737 -12.146 -2.538 1.00 8.41 H new ATOM 0 HB3 ASP A 58 -6.583 -11.474 -1.404 1.00 8.41 H new ATOM 927 N TYR A 59 -7.252 -10.391 0.954 1.00 7.97 N ATOM 928 CA TYR A 59 -6.843 -9.876 2.224 1.00 8.45 C ATOM 929 C TYR A 59 -7.904 -9.369 3.139 1.00 10.98 C ATOM 930 O TYR A 59 -7.731 -9.203 4.346 1.00 12.95 O ATOM 931 CB TYR A 59 -5.747 -8.798 2.164 1.00 7.94 C ATOM 932 CG TYR A 59 -4.364 -9.319 1.976 1.00 6.91 C ATOM 933 CD1 TYR A 59 -3.756 -9.898 3.065 1.00 6.98 C ATOM 934 CD2 TYR A 59 -3.757 -9.242 0.745 1.00 4.59 C ATOM 935 CE1 TYR A 59 -2.410 -10.165 2.984 1.00 6.52 C ATOM 936 CE2 TYR A 59 -2.417 -9.541 0.674 1.00 5.39 C ATOM 937 CZ TYR A 59 -1.819 -10.167 1.742 1.00 6.76 C ATOM 938 OH TYR A 59 -0.481 -10.604 1.643 1.00 7.63 O ATOM 0 H TYR A 59 -6.874 -9.859 0.170 1.00 7.97 H new ATOM 0 HA TYR A 59 -6.455 -10.801 2.649 1.00 8.45 H new ATOM 0 HB2 TYR A 59 -5.976 -8.113 1.347 1.00 7.94 H new ATOM 0 HB3 TYR A 59 -5.779 -8.217 3.086 1.00 7.94 H new ATOM 0 HD1 TYR A 59 -4.318 -10.136 3.956 1.00 6.98 H new ATOM 0 HD2 TYR A 59 -4.313 -8.957 -0.136 1.00 4.59 H new ATOM 0 HE1 TYR A 59 -1.831 -10.368 3.873 1.00 6.52 H new ATOM 0 HE2 TYR A 59 -1.844 -9.288 -0.206 1.00 5.39 H new ATOM 0 HH TYR A 59 -0.407 -11.271 0.929 1.00 7.63 H new ATOM 948 N ASN A 60 -9.062 -9.036 2.541 1.00 12.38 N ATOM 949 CA ASN A 60 -10.036 -8.193 3.161 1.00 13.94 C ATOM 950 C ASN A 60 -9.592 -6.817 3.521 1.00 14.16 C ATOM 951 O ASN A 60 -9.486 -6.502 4.705 1.00 14.26 O ATOM 952 CB ASN A 60 -10.848 -8.941 4.232 1.00 19.23 C ATOM 953 CG ASN A 60 -12.015 -8.149 4.805 1.00 22.65 C ATOM 954 OD1 ASN A 60 -12.860 -7.597 4.103 1.00 25.45 O ATOM 955 ND2 ASN A 60 -12.003 -8.020 6.158 1.00 24.09 N ATOM 0 H ASN A 60 -9.326 -9.358 1.610 1.00 12.38 H new ATOM 0 HA ASN A 60 -10.745 -7.953 2.369 1.00 13.94 H new ATOM 0 HB2 ASN A 60 -11.230 -9.866 3.800 1.00 19.23 H new ATOM 0 HB3 ASN A 60 -10.180 -9.221 5.047 1.00 19.23 H new ATOM 0 HD21 ASN A 60 -12.711 -7.451 6.622 1.00 24.09 H new ATOM 0 HD22 ASN A 60 -11.286 -8.493 6.709 1.00 24.09 H new ATOM 962 N ILE A 61 -9.306 -5.952 2.532 1.00 11.08 N ATOM 963 CA ILE A 61 -9.072 -4.561 2.768 1.00 11.78 C ATOM 964 C ILE A 61 -10.155 -3.890 1.995 1.00 13.74 C ATOM 965 O ILE A 61 -10.278 -4.042 0.781 1.00 14.60 O ATOM 966 CB ILE A 61 -7.786 -4.025 2.214 1.00 11.80 C ATOM 967 CG1 ILE A 61 -6.569 -4.666 2.904 1.00 11.56 C ATOM 968 CG2 ILE A 61 -7.766 -2.487 2.239 1.00 13.29 C ATOM 969 CD1 ILE A 61 -5.246 -4.586 2.145 1.00 11.42 C ATOM 0 H ILE A 61 -9.236 -6.223 1.551 1.00 11.08 H new ATOM 0 HA ILE A 61 -9.039 -4.393 3.844 1.00 11.78 H new ATOM 0 HB ILE A 61 -7.718 -4.309 1.164 1.00 11.80 H new ATOM 0 HG12 ILE A 61 -6.436 -4.191 3.876 1.00 11.56 H new ATOM 0 HG13 ILE A 61 -6.794 -5.716 3.091 1.00 11.56 H new ATOM 0 HG21 ILE A 61 -6.821 -2.129 1.831 1.00 13.29 H new ATOM 0 HG22 ILE A 61 -8.590 -2.103 1.638 1.00 13.29 H new ATOM 0 HG23 ILE A 61 -7.873 -2.138 3.266 1.00 13.29 H new ATOM 0 HD11 ILE A 61 -4.462 -5.070 2.728 1.00 11.42 H new ATOM 0 HD12 ILE A 61 -5.347 -5.090 1.184 1.00 11.42 H new ATOM 0 HD13 ILE A 61 -4.983 -3.541 1.981 1.00 11.42 H new ATOM 981 N GLN A 62 -11.020 -3.173 2.733 1.00 13.97 N ATOM 982 CA GLN A 62 -12.195 -2.506 2.264 1.00 15.52 C ATOM 983 C GLN A 62 -11.945 -1.080 1.914 1.00 13.94 C ATOM 984 O GLN A 62 -10.845 -0.588 1.665 1.00 12.15 O ATOM 985 CB GLN A 62 -13.280 -2.714 3.335 1.00 19.53 C ATOM 986 CG GLN A 62 -13.652 -4.190 3.484 1.00 26.38 C ATOM 987 CD GLN A 62 -14.567 -4.363 4.688 1.00 30.61 C ATOM 988 OE1 GLN A 62 -15.049 -3.342 5.175 1.00 33.23 O ATOM 989 NE2 GLN A 62 -14.947 -5.560 5.209 1.00 32.71 N ATOM 0 H GLN A 62 -10.886 -3.051 3.737 1.00 13.97 H new ATOM 0 HA GLN A 62 -12.535 -2.932 1.320 1.00 15.52 H new ATOM 0 HB2 GLN A 62 -12.926 -2.330 4.291 1.00 19.53 H new ATOM 0 HB3 GLN A 62 -14.168 -2.140 3.070 1.00 19.53 H new ATOM 0 HG2 GLN A 62 -14.150 -4.544 2.581 1.00 26.38 H new ATOM 0 HG3 GLN A 62 -12.752 -4.792 3.608 1.00 26.38 H new ATOM 0 HE21 GLN A 62 -14.566 -6.426 4.828 1.00 32.71 H new ATOM 0 HE22 GLN A 62 -15.613 -5.592 5.981 1.00 32.71 H new ATOM 998 N LYS A 63 -13.018 -0.277 1.800 1.00 11.73 N ATOM 999 CA LYS A 63 -12.954 1.148 1.704 1.00 11.97 C ATOM 1000 C LYS A 63 -12.671 1.863 2.980 1.00 10.41 C ATOM 1001 O LYS A 63 -12.916 1.320 4.056 1.00 9.59 O ATOM 1002 CB LYS A 63 -14.153 1.744 0.946 1.00 13.73 C ATOM 1003 CG LYS A 63 -15.484 1.301 1.559 1.00 16.98 C ATOM 1004 CD LYS A 63 -16.629 2.261 1.229 1.00 20.19 C ATOM 1005 CE LYS A 63 -17.949 1.788 1.841 1.00 23.42 C ATOM 1006 NZ LYS A 63 -19.029 2.673 1.348 1.00 25.97 N ATOM 0 H LYS A 63 -13.972 -0.637 1.774 1.00 11.73 H new ATOM 0 HA LYS A 63 -12.065 1.329 1.100 1.00 11.97 H new ATOM 0 HB2 LYS A 63 -14.089 2.832 0.961 1.00 13.73 H new ATOM 0 HB3 LYS A 63 -14.113 1.437 -0.099 1.00 13.73 H new ATOM 0 HG2 LYS A 63 -15.734 0.304 1.196 1.00 16.98 H new ATOM 0 HG3 LYS A 63 -15.376 1.228 2.641 1.00 16.98 H new ATOM 0 HD2 LYS A 63 -16.390 3.257 1.602 1.00 20.19 H new ATOM 0 HD3 LYS A 63 -16.737 2.343 0.147 1.00 20.19 H new ATOM 0 HE2 LYS A 63 -18.148 0.753 1.562 1.00 23.42 H new ATOM 0 HE3 LYS A 63 -17.897 1.821 2.929 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 -19.938 2.370 1.752 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 -18.833 3.653 1.635 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 -19.076 2.619 0.310 1.00 25.97 H new ATOM 1020 N GLU A 64 -12.135 3.096 2.945 1.00 10.04 N ATOM 1021 CA GLU A 64 -11.859 3.953 4.056 1.00 10.94 C ATOM 1022 C GLU A 64 -10.830 3.347 4.947 1.00 9.74 C ATOM 1023 O GLU A 64 -10.701 3.672 6.127 1.00 9.42 O ATOM 1024 CB GLU A 64 -13.125 4.381 4.818 1.00 18.31 C ATOM 1025 CG GLU A 64 -14.119 5.246 4.041 1.00 24.16 C ATOM 1026 CD GLU A 64 -15.357 5.534 4.878 1.00 29.00 C ATOM 1027 OE1 GLU A 64 -16.326 4.728 4.852 1.00 32.61 O ATOM 1028 OE2 GLU A 64 -15.344 6.610 5.533 1.00 31.72 O ATOM 0 H GLU A 64 -11.872 3.530 2.060 1.00 10.04 H new ATOM 0 HA GLU A 64 -11.446 4.878 3.654 1.00 10.94 H new ATOM 0 HB2 GLU A 64 -13.642 3.483 5.155 1.00 18.31 H new ATOM 0 HB3 GLU A 64 -12.820 4.927 5.711 1.00 18.31 H new ATOM 0 HG2 GLU A 64 -13.644 6.184 3.753 1.00 24.16 H new ATOM 0 HG3 GLU A 64 -14.407 4.738 3.120 1.00 24.16 H new ATOM 1035 N SER A 65 -10.003 2.437 4.401 1.00 6.85 N ATOM 1036 CA SER A 65 -8.898 1.805 5.053 1.00 6.90 C ATOM 1037 C SER A 65 -7.641 2.603 4.991 1.00 4.72 C ATOM 1038 O SER A 65 -7.247 2.999 3.896 1.00 3.91 O ATOM 1039 CB SER A 65 -8.614 0.467 4.349 1.00 7.28 C ATOM 1040 OG SER A 65 -9.701 -0.436 4.208 1.00 10.56 O ATOM 0 H SER A 65 -10.115 2.122 3.437 1.00 6.85 H new ATOM 0 HA SER A 65 -9.178 1.687 6.100 1.00 6.90 H new ATOM 0 HB2 SER A 65 -8.225 0.685 3.354 1.00 7.28 H new ATOM 0 HB3 SER A 65 -7.821 -0.042 4.898 1.00 7.28 H new ATOM 0 HG SER A 65 -10.008 -0.436 3.277 1.00 10.56 H new ATOM 1046 N THR A 66 -7.052 2.939 6.153 1.00 4.48 N ATOM 1047 CA THR A 66 -5.753 3.530 6.237 1.00 3.80 C ATOM 1048 C THR A 66 -4.667 2.512 6.311 1.00 4.60 C ATOM 1049 O THR A 66 -4.586 1.882 7.364 1.00 5.33 O ATOM 1050 CB THR A 66 -5.549 4.439 7.412 1.00 2.85 C ATOM 1051 OG1 THR A 66 -6.467 5.486 7.135 1.00 2.15 O ATOM 1052 CG2 THR A 66 -4.161 5.101 7.425 1.00 3.40 C ATOM 0 H THR A 66 -7.493 2.795 7.061 1.00 4.48 H new ATOM 0 HA THR A 66 -5.701 4.112 5.317 1.00 3.80 H new ATOM 0 HB THR A 66 -5.665 3.896 8.350 1.00 2.85 H new ATOM 0 HG1 THR A 66 -6.425 6.155 7.850 1.00 2.15 H new ATOM 0 HG21 THR A 66 -4.074 5.747 8.299 1.00 3.40 H new ATOM 0 HG22 THR A 66 -3.391 4.331 7.465 1.00 3.40 H new ATOM 0 HG23 THR A 66 -4.033 5.696 6.520 1.00 3.40 H new ATOM 1060 N LEU A 67 -4.002 2.209 5.182 1.00 4.17 N ATOM 1061 CA LEU A 67 -2.936 1.266 5.045 1.00 3.85 C ATOM 1062 C LEU A 67 -1.643 1.951 5.325 1.00 3.80 C ATOM 1063 O LEU A 67 -1.375 3.053 4.851 1.00 5.54 O ATOM 1064 CB LEU A 67 -2.820 0.651 3.640 1.00 7.18 C ATOM 1065 CG LEU A 67 -4.081 -0.060 3.120 1.00 9.67 C ATOM 1066 CD1 LEU A 67 -3.831 -0.574 1.692 1.00 11.66 C ATOM 1067 CD2 LEU A 67 -4.348 -1.299 3.992 1.00 8.12 C ATOM 0 H LEU A 67 -4.229 2.660 4.296 1.00 4.17 H new ATOM 0 HA LEU A 67 -3.157 0.463 5.748 1.00 3.85 H new ATOM 0 HB2 LEU A 67 -2.554 1.441 2.938 1.00 7.18 H new ATOM 0 HB3 LEU A 67 -1.997 -0.063 3.642 1.00 7.18 H new ATOM 0 HG LEU A 67 -4.916 0.640 3.144 1.00 9.67 H new ATOM 0 HD11 LEU A 67 -4.725 -1.078 1.325 1.00 11.66 H new ATOM 0 HD12 LEU A 67 -3.594 0.266 1.039 1.00 11.66 H new ATOM 0 HD13 LEU A 67 -2.997 -1.275 1.699 1.00 11.66 H new ATOM 0 HD21 LEU A 67 -5.240 -1.811 3.633 1.00 8.12 H new ATOM 0 HD22 LEU A 67 -3.494 -1.974 3.936 1.00 8.12 H new ATOM 0 HD23 LEU A 67 -4.499 -0.990 5.026 1.00 8.12 H new ATOM 1079 N HIS A 68 -0.722 1.271 6.032 1.00 2.94 N ATOM 1080 CA HIS A 68 0.507 1.831 6.501 1.00 4.17 C ATOM 1081 C HIS A 68 1.675 1.512 5.632 1.00 5.32 C ATOM 1082 O HIS A 68 2.176 0.395 5.753 1.00 7.70 O ATOM 1083 CB HIS A 68 0.731 1.320 7.934 1.00 5.57 C ATOM 1084 CG HIS A 68 1.841 1.998 8.681 1.00 9.95 C ATOM 1085 ND1 HIS A 68 1.780 3.336 9.015 1.00 13.74 N ATOM 1086 CD2 HIS A 68 2.964 1.502 9.264 1.00 12.79 C ATOM 1087 CE1 HIS A 68 2.813 3.606 9.857 1.00 14.75 C ATOM 1088 NE2 HIS A 68 3.568 2.528 9.961 1.00 16.30 N ATOM 0 H HIS A 68 -0.839 0.290 6.287 1.00 2.94 H new ATOM 0 HA HIS A 68 0.426 2.918 6.477 1.00 4.17 H new ATOM 0 HB2 HIS A 68 -0.194 1.444 8.497 1.00 5.57 H new ATOM 0 HB3 HIS A 68 0.940 0.251 7.894 1.00 5.57 H new ATOM 0 HD2 HIS A 68 3.320 0.485 9.194 1.00 12.79 H new ATOM 0 HE1 HIS A 68 2.987 4.547 10.358 1.00 14.75 H new ATOM 0 HE2 HIS A 68 4.449 2.464 10.471 1.00 16.30 H new ATOM 1096 N LEU A 69 2.201 2.489 4.871 1.00 5.29 N ATOM 1097 CA LEU A 69 3.272 2.420 3.927 1.00 3.97 C ATOM 1098 C LEU A 69 4.609 2.518 4.578 1.00 5.07 C ATOM 1099 O LEU A 69 4.931 3.536 5.189 1.00 4.34 O ATOM 1100 CB LEU A 69 3.125 3.578 2.925 1.00 6.08 C ATOM 1101 CG LEU A 69 4.286 3.629 1.918 1.00 7.37 C ATOM 1102 CD1 LEU A 69 4.690 2.310 1.237 1.00 9.96 C ATOM 1103 CD2 LEU A 69 3.772 4.667 0.906 1.00 6.87 C ATOM 0 H LEU A 69 1.828 3.437 4.928 1.00 5.29 H new ATOM 0 HA LEU A 69 3.214 1.452 3.429 1.00 3.97 H new ATOM 0 HB2 LEU A 69 2.184 3.472 2.386 1.00 6.08 H new ATOM 0 HB3 LEU A 69 3.076 4.522 3.468 1.00 6.08 H new ATOM 0 HG LEU A 69 5.221 3.873 2.422 1.00 7.37 H new ATOM 0 HD11 LEU A 69 5.519 2.492 0.554 1.00 9.96 H new ATOM 0 HD12 LEU A 69 4.996 1.588 1.994 1.00 9.96 H new ATOM 0 HD13 LEU A 69 3.841 1.913 0.680 1.00 9.96 H new ATOM 0 HD21 LEU A 69 4.513 4.805 0.118 1.00 6.87 H new ATOM 0 HD22 LEU A 69 2.838 4.316 0.468 1.00 6.87 H new ATOM 0 HD23 LEU A 69 3.601 5.616 1.414 1.00 6.87 H new ATOM 1115 N VAL A 70 5.452 1.473 4.657 1.00 4.29 N ATOM 1116 CA VAL A 70 6.748 1.598 5.248 1.00 6.26 C ATOM 1117 C VAL A 70 7.739 1.208 4.206 1.00 9.22 C ATOM 1118 O VAL A 70 7.313 0.692 3.174 1.00 9.36 O ATOM 1119 CB VAL A 70 6.924 0.836 6.529 1.00 8.69 C ATOM 1120 CG1 VAL A 70 5.838 1.292 7.518 1.00 9.76 C ATOM 1121 CG2 VAL A 70 7.001 -0.676 6.254 1.00 8.54 C ATOM 0 H VAL A 70 5.235 0.539 4.310 1.00 4.29 H new ATOM 0 HA VAL A 70 6.898 2.631 5.561 1.00 6.26 H new ATOM 0 HB VAL A 70 7.878 1.056 7.009 1.00 8.69 H new ATOM 0 HG11 VAL A 70 5.949 0.749 8.456 1.00 9.76 H new ATOM 0 HG12 VAL A 70 5.940 2.361 7.703 1.00 9.76 H new ATOM 0 HG13 VAL A 70 4.854 1.090 7.096 1.00 9.76 H new ATOM 0 HG21 VAL A 70 7.129 -1.211 7.195 1.00 8.54 H new ATOM 0 HG22 VAL A 70 6.081 -1.005 5.771 1.00 8.54 H new ATOM 0 HG23 VAL A 70 7.848 -0.884 5.601 1.00 8.54 H new ATOM 1131 N LEU A 71 9.021 1.583 4.366 1.00 12.71 N ATOM 1132 CA LEU A 71 10.031 1.394 3.372 1.00 16.06 C ATOM 1133 C LEU A 71 10.504 -0.015 3.473 1.00 18.09 C ATOM 1134 O LEU A 71 10.730 -0.541 4.562 1.00 19.26 O ATOM 1135 CB LEU A 71 11.244 2.336 3.445 1.00 17.10 C ATOM 1136 CG LEU A 71 11.021 3.768 2.927 1.00 19.37 C ATOM 1137 CD1 LEU A 71 12.366 4.501 3.070 1.00 19.57 C ATOM 1138 CD2 LEU A 71 10.387 3.796 1.527 1.00 17.51 C ATOM 0 H LEU A 71 9.365 2.032 5.215 1.00 12.71 H new ATOM 0 HA LEU A 71 9.560 1.631 2.418 1.00 16.06 H new ATOM 0 HB2 LEU A 71 11.572 2.394 4.483 1.00 17.10 H new ATOM 0 HB3 LEU A 71 12.060 1.889 2.877 1.00 17.10 H new ATOM 0 HG LEU A 71 10.277 4.303 3.517 1.00 19.37 H new ATOM 0 HD11 LEU A 71 12.261 5.526 2.715 1.00 19.57 H new ATOM 0 HD12 LEU A 71 12.666 4.509 4.118 1.00 19.57 H new ATOM 0 HD13 LEU A 71 13.125 3.988 2.479 1.00 19.57 H new ATOM 0 HD21 LEU A 71 10.252 4.830 1.210 1.00 17.51 H new ATOM 0 HD22 LEU A 71 11.040 3.282 0.821 1.00 17.51 H new ATOM 0 HD23 LEU A 71 9.419 3.296 1.556 1.00 17.51 H new ATOM 1150 N ARG A 72 10.719 -0.665 2.315 1.00 21.47 N ATOM 1151 CA ARG A 72 11.330 -1.941 2.109 1.00 25.83 C ATOM 1152 C ARG A 72 12.636 -1.630 1.463 1.00 27.74 C ATOM 1153 O ARG A 72 12.770 -1.353 0.272 1.00 30.65 O ATOM 1154 CB ARG A 72 10.609 -2.922 1.169 1.00 28.49 C ATOM 1155 CG ARG A 72 11.146 -4.354 1.135 1.00 31.79 C ATOM 1156 CD ARG A 72 10.328 -5.261 0.213 1.00 34.05 C ATOM 1157 NE ARG A 72 11.166 -6.414 -0.220 1.00 35.08 N ATOM 1158 CZ ARG A 72 10.770 -7.177 -1.281 1.00 34.67 C ATOM 1159 NH1 ARG A 72 9.740 -6.812 -2.099 1.00 35.02 N ATOM 1160 NH2 ARG A 72 11.263 -8.439 -1.439 1.00 34.97 N ATOM 0 H ARG A 72 10.432 -0.248 1.429 1.00 21.47 H new ATOM 0 HA ARG A 72 11.351 -2.440 3.078 1.00 25.83 H new ATOM 0 HB2 ARG A 72 9.558 -2.959 1.455 1.00 28.49 H new ATOM 0 HB3 ARG A 72 10.650 -2.518 0.157 1.00 28.49 H new ATOM 0 HG2 ARG A 72 12.184 -4.342 0.802 1.00 31.79 H new ATOM 0 HG3 ARG A 72 11.140 -4.766 2.144 1.00 31.79 H new ATOM 0 HD2 ARG A 72 9.439 -5.619 0.732 1.00 34.05 H new ATOM 0 HD3 ARG A 72 9.985 -4.700 -0.656 1.00 34.05 H new ATOM 0 HE ARG A 72 12.031 -6.632 0.274 1.00 35.08 H new ATOM 0 HH11 ARG A 72 9.236 -5.942 -1.927 1.00 35.02 H new ATOM 0 HH12 ARG A 72 9.474 -7.409 -2.882 1.00 35.02 H new ATOM 0 HH21 ARG A 72 11.929 -8.815 -0.764 1.00 34.97 H new ATOM 0 HH22 ARG A 72 10.966 -9.007 -2.232 1.00 34.97 H new ATOM 1174 N LEU A 73 13.769 -1.767 2.174 1.00 28.93 N ATOM 1175 CA LEU A 73 15.084 -1.721 1.614 1.00 30.76 C ATOM 1176 C LEU A 73 15.499 -3.105 1.250 1.00 32.18 C ATOM 1177 O LEU A 73 14.670 -3.923 0.854 1.00 32.31 O ATOM 1178 CB LEU A 73 16.110 -1.052 2.544 1.00 30.53 C ATOM 1179 CG LEU A 73 15.885 0.443 2.827 1.00 30.16 C ATOM 1180 CD1 LEU A 73 16.177 1.278 1.569 1.00 29.11 C ATOM 1181 CD2 LEU A 73 14.564 0.964 3.416 1.00 29.57 C ATOM 0 H LEU A 73 13.769 -1.916 3.183 1.00 28.93 H new ATOM 0 HA LEU A 73 15.053 -1.097 0.721 1.00 30.76 H new ATOM 0 HB2 LEU A 73 16.112 -1.586 3.494 1.00 30.53 H new ATOM 0 HB3 LEU A 73 17.101 -1.174 2.107 1.00 30.53 H new ATOM 0 HG LEU A 73 16.584 0.563 3.654 1.00 30.16 H new ATOM 0 HD11 LEU A 73 16.013 2.333 1.787 1.00 29.11 H new ATOM 0 HD12 LEU A 73 17.213 1.127 1.264 1.00 29.11 H new ATOM 0 HD13 LEU A 73 15.513 0.966 0.763 1.00 29.11 H new ATOM 0 HD21 LEU A 73 14.620 2.046 3.534 1.00 29.57 H new ATOM 0 HD22 LEU A 73 13.743 0.715 2.744 1.00 29.57 H new ATOM 0 HD23 LEU A 73 14.391 0.501 4.388 1.00 29.57 H new ATOM 1193 N ARG A 74 16.793 -3.409 1.455 1.00 33.82 N ATOM 1194 CA ARG A 74 17.341 -4.718 1.281 1.00 35.33 C ATOM 1195 C ARG A 74 17.374 -5.394 2.609 1.00 36.22 C ATOM 1196 O ARG A 74 17.067 -4.851 3.669 1.00 36.70 O ATOM 1197 CB ARG A 74 18.721 -4.687 0.604 1.00 36.91 C ATOM 1198 CG ARG A 74 18.824 -3.982 -0.750 1.00 38.62 C ATOM 1199 CD ARG A 74 18.162 -4.766 -1.884 1.00 39.75 C ATOM 1200 NE ARG A 74 18.467 -3.949 -3.093 1.00 41.13 N ATOM 1201 CZ ARG A 74 18.286 -4.508 -4.325 1.00 41.91 C ATOM 1202 NH1 ARG A 74 17.841 -5.790 -4.476 1.00 42.75 N ATOM 1203 NH2 ARG A 74 18.567 -3.789 -5.450 1.00 41.93 N ATOM 0 H ARG A 74 17.482 -2.719 1.753 1.00 33.82 H new ATOM 0 HA ARG A 74 16.706 -5.289 0.604 1.00 35.33 H new ATOM 0 HB2 ARG A 74 19.421 -4.207 1.288 1.00 36.91 H new ATOM 0 HB3 ARG A 74 19.056 -5.716 0.475 1.00 36.91 H new ATOM 0 HG2 ARG A 74 18.361 -2.998 -0.677 1.00 38.62 H new ATOM 0 HG3 ARG A 74 19.875 -3.822 -0.991 1.00 38.62 H new ATOM 0 HD2 ARG A 74 18.569 -5.774 -1.967 1.00 39.75 H new ATOM 0 HD3 ARG A 74 17.088 -4.868 -1.728 1.00 39.75 H new ATOM 0 HE ARG A 74 18.804 -2.991 -3.001 1.00 41.13 H new ATOM 0 HH11 ARG A 74 17.634 -6.358 -3.655 1.00 42.75 H new ATOM 0 HH12 ARG A 74 17.716 -6.180 -5.410 1.00 42.75 H new ATOM 0 HH21 ARG A 74 18.913 -2.833 -5.371 1.00 41.93 H new ATOM 0 HH22 ARG A 74 18.431 -4.208 -6.370 1.00 41.93 H new ATOM 1217 N GLY A 75 17.715 -6.690 2.494 1.00 36.31 N ATOM 1218 CA GLY A 75 17.635 -7.606 3.589 1.00 36.07 C ATOM 1219 C GLY A 75 16.315 -8.273 3.770 1.00 36.16 C ATOM 1220 O GLY A 75 16.259 -9.499 3.686 1.00 36.26 O ATOM 0 H GLY A 75 18.052 -7.109 1.627 1.00 36.31 H new ATOM 0 HA2 GLY A 75 18.396 -8.375 3.454 1.00 36.07 H new ATOM 0 HA3 GLY A 75 17.882 -7.071 4.506 1.00 36.07 H new ATOM 1224 N GLY A 76 15.225 -7.537 4.052 1.00 36.05 N ATOM 1225 CA GLY A 76 14.031 -8.287 4.290 1.00 36.19 C ATOM 1226 C GLY A 76 12.813 -7.375 4.273 1.00 36.20 C ATOM 1227 O GLY A 76 12.922 -6.130 4.113 1.00 36.13 O ATOM 1228 OXT GLY A 76 11.729 -7.997 4.433 1.00 36.27 O ATOM 0 H GLY A 76 15.163 -6.521 4.112 1.00 36.05 H new ATOM 0 HA2 GLY A 76 13.923 -9.061 3.530 1.00 36.19 H new ATOM 0 HA3 GLY A 76 14.099 -8.794 5.253 1.00 36.19 H new TER 1232 GLY A 76