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 55 THR OG1 : rot -71:sc= 1.17 USER MOD Set 1.2: A 57 SER OG : rot 180:sc= 0 USER MOD Set 2.1: A 22 THR OG1 : rot 180:sc= 0.84 USER MOD Set 2.2: A 25 ASN : amide:sc= 0.909 K(o=1.7,f=0.027) USER MOD Single : A 1 MET CE :methyl 177:sc=-0.00195 (180deg=-0.0259) USER MOD Single : A 1 MET N :NH3+ 141:sc= 1.22 (180deg=0.815) USER MOD Single : A 2 GLN : amide:sc= 0 K(o=0,f=-1.6!) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 THR OG1 : rot 170:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 151:sc= 1.22 (180deg=0.968) USER MOD Single : A 12 THR OG1 : rot -14:sc= 0.0437 USER MOD Single : A 14 THR OG1 : rot -68:sc= 0.00169 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 157:sc= 1.21 (180deg=1.14) USER MOD Single : A 29 LYS NZ :NH3+ -119:sc= 1.13 (180deg=0.418) USER MOD Single : A 31 GLN : amide:sc= 0 X(o=0,f=-0.19) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= 0.337 X(o=0.34,f=-0.0078) USER MOD Single : A 41 GLN : amide:sc= 0.361 K(o=0.36,f=-2.4) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= -0.0135 X(o=-0.013,f=-0.12) USER MOD Single : A 59 TYR OH : rot 60:sc= 0.263 USER MOD Single : A 60 ASN : amide:sc= -0.0094 K(o=-0.0094,f=-0.95) USER MOD Single : A 62 GLN : amide:sc= 0 X(o=0,f=-0.023) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot 88:sc= 1.2 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HE2:sc= 0.0905 K(o=0.091,f=-0.99) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 12.300 -6.905 -4.901 1.00 9.67 N ATOM 2 CA MET A 1 11.993 -7.467 -3.500 1.00 10.38 C ATOM 3 C MET A 1 10.571 -7.806 -3.300 1.00 9.62 C ATOM 4 O MET A 1 9.830 -8.157 -4.200 1.00 9.62 O ATOM 5 CB MET A 1 12.535 -6.434 -2.416 1.00 13.77 C ATOM 6 CG MET A 1 11.840 -5.071 -2.446 1.00 16.29 C ATOM 7 SD MET A 1 10.788 -4.727 -0.957 1.00 17.17 S ATOM 8 CE MET A 1 11.128 -2.945 -1.018 1.00 16.11 C ATOM 0 H1 MET A 1 12.997 -6.137 -4.822 1.00 9.67 H new ATOM 0 H2 MET A 1 12.685 -7.661 -5.502 1.00 9.67 H new ATOM 0 H3 MET A 1 11.425 -6.537 -5.327 1.00 9.67 H new ATOM 0 HA MET A 1 12.509 -8.420 -3.387 1.00 10.38 H new ATOM 0 HB2 MET A 1 12.414 -6.869 -1.424 1.00 13.77 H new ATOM 0 HB3 MET A 1 13.604 -6.288 -2.572 1.00 13.77 H new ATOM 0 HG2 MET A 1 12.596 -4.291 -2.532 1.00 16.29 H new ATOM 0 HG3 MET A 1 11.218 -5.011 -3.339 1.00 16.29 H new ATOM 0 HE1 MET A 1 10.561 -2.440 -0.236 1.00 16.11 H new ATOM 0 HE2 MET A 1 12.193 -2.772 -0.864 1.00 16.11 H new ATOM 0 HE3 MET A 1 10.834 -2.552 -1.991 1.00 16.11 H new ATOM 20 N GLN A 2 10.066 -7.791 -2.034 1.00 9.27 N ATOM 21 CA GLN A 2 8.748 -8.264 -1.683 1.00 9.07 C ATOM 22 C GLN A 2 8.222 -7.608 -0.455 1.00 8.72 C ATOM 23 O GLN A 2 9.014 -7.145 0.421 1.00 8.22 O ATOM 24 CB GLN A 2 8.852 -9.785 -1.390 1.00 14.46 C ATOM 25 CG GLN A 2 7.456 -10.493 -1.397 1.00 17.01 C ATOM 26 CD GLN A 2 7.627 -12.021 -1.139 1.00 20.10 C ATOM 27 OE1 GLN A 2 7.289 -12.606 -0.106 1.00 21.89 O ATOM 28 NE2 GLN A 2 8.296 -12.734 -2.076 1.00 19.49 N ATOM 0 H GLN A 2 10.593 -7.439 -1.235 1.00 9.27 H new ATOM 0 HA GLN A 2 8.075 -8.037 -2.510 1.00 9.07 H new ATOM 0 HB2 GLN A 2 9.497 -10.252 -2.135 1.00 14.46 H new ATOM 0 HB3 GLN A 2 9.326 -9.933 -0.420 1.00 14.46 H new ATOM 0 HG2 GLN A 2 6.815 -10.057 -0.631 1.00 17.01 H new ATOM 0 HG3 GLN A 2 6.963 -10.331 -2.355 1.00 17.01 H new ATOM 0 HE21 GLN A 2 8.592 -12.286 -2.943 1.00 19.49 H new ATOM 0 HE22 GLN A 2 8.504 -13.720 -1.915 1.00 19.49 H new ATOM 37 N ILE A 3 6.862 -7.505 -0.276 1.00 5.87 N ATOM 38 CA ILE A 3 6.292 -6.707 0.783 1.00 5.07 C ATOM 39 C ILE A 3 5.097 -7.570 1.114 1.00 4.01 C ATOM 40 O ILE A 3 4.600 -8.413 0.327 1.00 4.61 O ATOM 41 CB ILE A 3 5.905 -5.268 0.568 1.00 6.55 C ATOM 42 CG1 ILE A 3 4.904 -5.144 -0.639 1.00 4.72 C ATOM 43 CG2 ILE A 3 7.125 -4.387 0.465 1.00 5.58 C ATOM 44 CD1 ILE A 3 4.337 -3.733 -1.017 1.00 10.83 C ATOM 0 H ILE A 3 6.174 -7.974 -0.865 1.00 5.87 H new ATOM 0 HA ILE A 3 7.048 -6.512 1.544 1.00 5.07 H new ATOM 0 HB ILE A 3 5.365 -4.899 1.440 1.00 6.55 H new ATOM 0 HG12 ILE A 3 5.402 -5.545 -1.522 1.00 4.72 H new ATOM 0 HG13 ILE A 3 4.055 -5.794 -0.429 1.00 4.72 H new ATOM 0 HG21 ILE A 3 6.815 -3.353 0.310 1.00 5.58 H new ATOM 0 HG22 ILE A 3 7.704 -4.458 1.386 1.00 5.58 H new ATOM 0 HG23 ILE A 3 7.739 -4.712 -0.375 1.00 5.58 H new ATOM 0 HD11 ILE A 3 3.664 -3.828 -1.869 1.00 10.83 H new ATOM 0 HD12 ILE A 3 3.792 -3.321 -0.168 1.00 10.83 H new ATOM 0 HD13 ILE A 3 5.160 -3.068 -1.277 1.00 10.83 H new ATOM 56 N PHE A 4 4.381 -7.288 2.297 1.00 4.55 N ATOM 57 CA PHE A 4 3.141 -7.834 2.751 1.00 4.68 C ATOM 58 C PHE A 4 2.256 -6.676 2.997 1.00 5.30 C ATOM 59 O PHE A 4 2.663 -5.650 3.560 1.00 5.58 O ATOM 60 CB PHE A 4 3.326 -8.660 4.011 1.00 4.83 C ATOM 61 CG PHE A 4 4.495 -9.586 3.895 1.00 7.97 C ATOM 62 CD1 PHE A 4 4.709 -10.564 2.885 1.00 6.69 C ATOM 63 CD2 PHE A 4 5.409 -9.685 4.960 1.00 8.34 C ATOM 64 CE1 PHE A 4 5.853 -11.350 2.780 1.00 9.10 C ATOM 65 CE2 PHE A 4 6.485 -10.544 5.003 1.00 10.61 C ATOM 66 CZ PHE A 4 6.714 -11.327 3.846 1.00 8.90 C ATOM 0 H PHE A 4 4.745 -6.608 2.965 1.00 4.55 H new ATOM 0 HA PHE A 4 2.715 -8.511 2.011 1.00 4.68 H new ATOM 0 HB2 PHE A 4 3.470 -7.997 4.864 1.00 4.83 H new ATOM 0 HB3 PHE A 4 2.422 -9.237 4.205 1.00 4.83 H new ATOM 0 HD1 PHE A 4 3.931 -10.707 2.150 1.00 6.69 H new ATOM 0 HD2 PHE A 4 5.255 -9.037 5.810 1.00 8.34 H new ATOM 0 HE1 PHE A 4 6.052 -11.948 1.903 1.00 9.10 H new ATOM 0 HE2 PHE A 4 7.120 -10.616 5.873 1.00 10.61 H new ATOM 0 HZ PHE A 4 7.607 -11.933 3.801 1.00 8.90 H new ATOM 76 N VAL A 5 0.939 -6.805 2.758 1.00 4.44 N ATOM 77 CA VAL A 5 -0.064 -5.753 2.975 1.00 3.87 C ATOM 78 C VAL A 5 -1.184 -6.387 3.812 1.00 4.93 C ATOM 79 O VAL A 5 -1.622 -7.537 3.604 1.00 6.84 O ATOM 80 CB VAL A 5 -0.572 -5.155 1.654 1.00 2.99 C ATOM 81 CG1 VAL A 5 -1.934 -4.492 1.751 1.00 5.28 C ATOM 82 CG2 VAL A 5 0.528 -4.165 1.294 1.00 9.13 C ATOM 0 H VAL A 5 0.534 -7.669 2.398 1.00 4.44 H new ATOM 0 HA VAL A 5 0.369 -4.905 3.505 1.00 3.87 H new ATOM 0 HB VAL A 5 -0.743 -5.922 0.898 1.00 2.99 H new ATOM 0 HG11 VAL A 5 -2.217 -4.097 0.775 1.00 5.28 H new ATOM 0 HG12 VAL A 5 -2.673 -5.225 2.074 1.00 5.28 H new ATOM 0 HG13 VAL A 5 -1.891 -3.677 2.474 1.00 5.28 H new ATOM 0 HG21 VAL A 5 0.277 -3.668 0.357 1.00 9.13 H new ATOM 0 HG22 VAL A 5 0.622 -3.422 2.086 1.00 9.13 H new ATOM 0 HG23 VAL A 5 1.473 -4.696 1.181 1.00 9.13 H new ATOM 92 N LYS A 6 -1.604 -5.679 4.874 1.00 6.04 N ATOM 93 CA LYS A 6 -2.318 -6.267 6.012 1.00 6.12 C ATOM 94 C LYS A 6 -3.383 -5.390 6.598 1.00 6.57 C ATOM 95 O LYS A 6 -3.287 -4.164 6.450 1.00 5.76 O ATOM 96 CB LYS A 6 -1.280 -6.683 7.029 1.00 7.45 C ATOM 97 CG LYS A 6 -1.827 -7.228 8.419 1.00 11.12 C ATOM 98 CD LYS A 6 -0.604 -7.332 9.321 1.00 14.54 C ATOM 99 CE LYS A 6 -0.952 -7.760 10.756 1.00 18.84 C ATOM 100 NZ LYS A 6 -1.166 -9.237 10.810 1.00 20.55 N ATOM 0 H LYS A 6 -1.454 -4.674 4.964 1.00 6.04 H new ATOM 0 HA LYS A 6 -2.881 -7.132 5.662 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -0.655 -7.456 6.582 1.00 7.45 H new ATOM 0 HB3 LYS A 6 -0.635 -5.827 7.228 1.00 7.45 H new ATOM 0 HG2 LYS A 6 -2.570 -6.552 8.841 1.00 11.12 H new ATOM 0 HG3 LYS A 6 -2.310 -8.198 8.298 1.00 11.12 H new ATOM 0 HD2 LYS A 6 0.096 -8.049 8.893 1.00 14.54 H new ATOM 0 HD3 LYS A 6 -0.096 -6.368 9.348 1.00 14.54 H new ATOM 0 HE2 LYS A 6 -0.148 -7.476 11.434 1.00 18.84 H new ATOM 0 HE3 LYS A 6 -1.850 -7.241 11.091 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 -1.401 -9.518 11.783 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 -1.948 -9.498 10.176 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 -0.298 -9.725 10.508 1.00 20.55 H new ATOM 114 N THR A 7 -4.458 -5.975 7.209 1.00 7.41 N ATOM 115 CA THR A 7 -5.517 -5.120 7.803 1.00 7.48 C ATOM 116 C THR A 7 -5.930 -5.644 9.158 1.00 8.75 C ATOM 117 O THR A 7 -5.617 -6.769 9.550 1.00 8.58 O ATOM 118 CB THR A 7 -6.804 -5.084 6.963 1.00 9.61 C ATOM 119 OG1 THR A 7 -7.747 -6.121 7.107 1.00 11.78 O ATOM 120 CG2 THR A 7 -6.585 -4.997 5.425 1.00 9.17 C ATOM 0 H THR A 7 -4.606 -6.980 7.298 1.00 7.41 H new ATOM 0 HA THR A 7 -5.077 -4.124 7.858 1.00 7.48 H new ATOM 0 HB THR A 7 -7.205 -4.171 7.404 1.00 9.61 H new ATOM 0 HG1 THR A 7 -8.572 -5.880 6.637 1.00 11.78 H new ATOM 0 HG21 THR A 7 -7.551 -4.977 4.920 1.00 9.17 H new ATOM 0 HG22 THR A 7 -6.032 -4.088 5.187 1.00 9.17 H new ATOM 0 HG23 THR A 7 -6.018 -5.865 5.089 1.00 9.17 H new ATOM 128 N LEU A 8 -6.670 -4.819 9.957 1.00 9.84 N ATOM 129 CA LEU A 8 -7.132 -4.847 11.328 1.00 14.15 C ATOM 130 C LEU A 8 -8.026 -6.134 11.595 1.00 17.37 C ATOM 131 O LEU A 8 -7.923 -6.830 12.622 1.00 17.01 O ATOM 132 CB LEU A 8 -8.022 -3.625 11.685 1.00 16.63 C ATOM 133 CG LEU A 8 -8.182 -3.215 13.191 1.00 18.88 C ATOM 134 CD1 LEU A 8 -7.700 -1.734 13.412 1.00 19.31 C ATOM 135 CD2 LEU A 8 -9.678 -3.423 13.471 1.00 18.59 C ATOM 0 H LEU A 8 -7.007 -3.954 9.534 1.00 9.84 H new ATOM 0 HA LEU A 8 -6.228 -4.843 11.937 1.00 14.15 H new ATOM 0 HB2 LEU A 8 -7.626 -2.762 11.149 1.00 16.63 H new ATOM 0 HB3 LEU A 8 -9.019 -3.817 11.288 1.00 16.63 H new ATOM 0 HG LEU A 8 -7.572 -3.802 13.878 1.00 18.88 H new ATOM 0 HD11 LEU A 8 -7.818 -1.466 14.462 1.00 19.31 H new ATOM 0 HD12 LEU A 8 -6.650 -1.647 13.131 1.00 19.31 H new ATOM 0 HD13 LEU A 8 -8.297 -1.061 12.796 1.00 19.31 H new ATOM 0 HD21 LEU A 8 -9.894 -3.162 14.507 1.00 18.59 H new ATOM 0 HD22 LEU A 8 -10.264 -2.788 12.807 1.00 18.59 H new ATOM 0 HD23 LEU A 8 -9.939 -4.467 13.298 1.00 18.59 H new ATOM 147 N THR A 9 -8.817 -6.525 10.648 1.00 18.33 N ATOM 148 CA THR A 9 -9.740 -7.668 10.830 1.00 19.24 C ATOM 149 C THR A 9 -9.092 -8.958 10.286 1.00 19.48 C ATOM 150 O THR A 9 -9.682 -10.020 10.192 1.00 23.14 O ATOM 151 CB THR A 9 -11.167 -7.505 10.292 1.00 18.97 C ATOM 152 OG1 THR A 9 -11.162 -7.129 8.954 1.00 20.24 O ATOM 153 CG2 THR A 9 -11.822 -6.353 11.092 1.00 19.70 C ATOM 0 H THR A 9 -8.864 -6.087 9.728 1.00 18.33 H new ATOM 0 HA THR A 9 -9.888 -7.723 11.909 1.00 19.24 H new ATOM 0 HB THR A 9 -11.699 -8.451 10.391 1.00 18.97 H new ATOM 0 HG1 THR A 9 -12.085 -7.034 8.637 1.00 20.24 H new ATOM 0 HG21 THR A 9 -12.843 -6.201 10.741 1.00 19.70 H new ATOM 0 HG22 THR A 9 -11.836 -6.608 12.152 1.00 19.70 H new ATOM 0 HG23 THR A 9 -11.249 -5.437 10.947 1.00 19.70 H new ATOM 161 N GLY A 10 -7.823 -8.897 10.032 1.00 19.43 N ATOM 162 CA GLY A 10 -6.956 -10.045 9.755 1.00 18.74 C ATOM 163 C GLY A 10 -6.698 -10.478 8.387 1.00 17.62 C ATOM 164 O GLY A 10 -6.211 -11.592 8.183 1.00 19.74 O ATOM 0 H GLY A 10 -7.319 -8.010 10.006 1.00 19.43 H new ATOM 0 HA2 GLY A 10 -5.989 -9.832 10.210 1.00 18.74 H new ATOM 0 HA3 GLY A 10 -7.377 -10.899 10.286 1.00 18.74 H new ATOM 168 N LYS A 11 -6.931 -9.638 7.417 1.00 13.56 N ATOM 169 CA LYS A 11 -6.535 -9.916 6.047 1.00 11.91 C ATOM 170 C LYS A 11 -5.022 -9.754 5.912 1.00 10.18 C ATOM 171 O LYS A 11 -4.439 -8.872 6.518 1.00 9.10 O ATOM 172 CB LYS A 11 -7.414 -9.079 5.116 1.00 13.43 C ATOM 173 CG LYS A 11 -7.187 -9.530 3.623 1.00 16.69 C ATOM 174 CD LYS A 11 -8.024 -8.734 2.610 1.00 17.92 C ATOM 175 CE LYS A 11 -7.758 -9.127 1.115 1.00 20.81 C ATOM 176 NZ LYS A 11 -7.882 -10.566 0.822 1.00 21.93 N ATOM 0 H LYS A 11 -7.399 -8.741 7.544 1.00 13.56 H new ATOM 0 HA LYS A 11 -6.710 -10.949 5.746 1.00 11.91 H new ATOM 0 HB2 LYS A 11 -8.463 -9.198 5.386 1.00 13.43 H new ATOM 0 HB3 LYS A 11 -7.174 -8.022 5.227 1.00 13.43 H new ATOM 0 HG2 LYS A 11 -6.131 -9.422 3.375 1.00 16.69 H new ATOM 0 HG3 LYS A 11 -7.429 -10.589 3.531 1.00 16.69 H new ATOM 0 HD2 LYS A 11 -9.081 -8.882 2.831 1.00 17.92 H new ATOM 0 HD3 LYS A 11 -7.817 -7.672 2.738 1.00 17.92 H new ATOM 0 HE2 LYS A 11 -8.456 -8.580 0.481 1.00 20.81 H new ATOM 0 HE3 LYS A 11 -6.755 -8.800 0.841 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 -8.179 -10.695 -0.166 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 -6.964 -11.031 0.971 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 -8.591 -10.989 1.454 1.00 21.93 H new ATOM 190 N THR A 12 -4.347 -10.663 5.129 1.00 9.63 N ATOM 191 CA THR A 12 -2.929 -10.498 4.818 1.00 9.85 C ATOM 192 C THR A 12 -2.702 -11.041 3.455 1.00 11.66 C ATOM 193 O THR A 12 -3.213 -12.106 3.124 1.00 12.33 O ATOM 194 CB THR A 12 -1.938 -11.184 5.742 1.00 10.85 C ATOM 195 OG1 THR A 12 -2.117 -10.949 7.106 1.00 10.91 O ATOM 196 CG2 THR A 12 -0.452 -10.791 5.552 1.00 9.63 C ATOM 0 H THR A 12 -4.775 -11.494 4.721 1.00 9.63 H new ATOM 0 HA THR A 12 -2.740 -9.430 4.929 1.00 9.85 H new ATOM 0 HB THR A 12 -2.148 -12.213 5.452 1.00 10.85 H new ATOM 0 HG1 THR A 12 -2.726 -10.192 7.230 1.00 10.91 H new ATOM 0 HG21 THR A 12 0.164 -11.341 6.264 1.00 9.63 H new ATOM 0 HG22 THR A 12 -0.138 -11.034 4.537 1.00 9.63 H new ATOM 0 HG23 THR A 12 -0.334 -9.721 5.722 1.00 9.63 H new ATOM 204 N ILE A 13 -1.960 -10.286 2.641 1.00 10.42 N ATOM 205 CA ILE A 13 -1.552 -10.639 1.275 1.00 11.84 C ATOM 206 C ILE A 13 -0.058 -10.408 1.072 1.00 10.55 C ATOM 207 O ILE A 13 0.580 -9.612 1.785 1.00 11.92 O ATOM 208 CB ILE A 13 -2.364 -10.098 0.038 1.00 14.86 C ATOM 209 CG1 ILE A 13 -2.310 -8.566 -0.028 1.00 14.87 C ATOM 210 CG2 ILE A 13 -3.775 -10.640 0.104 1.00 17.08 C ATOM 211 CD1 ILE A 13 -2.706 -7.982 -1.361 1.00 16.46 C ATOM 0 H ILE A 13 -1.611 -9.371 2.927 1.00 10.42 H new ATOM 0 HA ILE A 13 -1.820 -11.695 1.258 1.00 11.84 H new ATOM 0 HB ILE A 13 -1.913 -10.449 -0.890 1.00 14.86 H new ATOM 0 HG12 ILE A 13 -2.965 -8.159 0.742 1.00 14.87 H new ATOM 0 HG13 ILE A 13 -1.297 -8.240 0.210 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -4.346 -10.272 -0.748 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -3.748 -11.729 0.079 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -4.249 -10.310 1.029 1.00 17.08 H new ATOM 0 HD11 ILE A 13 -2.639 -6.895 -1.316 1.00 16.46 H new ATOM 0 HD12 ILE A 13 -2.036 -8.356 -2.135 1.00 16.46 H new ATOM 0 HD13 ILE A 13 -3.730 -8.273 -1.596 1.00 16.46 H new ATOM 223 N THR A 14 0.523 -11.064 0.065 1.00 9.39 N ATOM 224 CA THR A 14 1.964 -10.963 -0.193 1.00 9.63 C ATOM 225 C THR A 14 2.130 -10.310 -1.603 1.00 11.20 C ATOM 226 O THR A 14 1.515 -10.741 -2.579 1.00 11.63 O ATOM 227 CB THR A 14 2.705 -12.265 -0.186 1.00 10.38 C ATOM 228 OG1 THR A 14 2.641 -12.976 1.066 1.00 16.30 O ATOM 229 CG2 THR A 14 4.133 -12.123 -0.580 1.00 11.66 C ATOM 0 H THR A 14 0.021 -11.670 -0.584 1.00 9.39 H new ATOM 0 HA THR A 14 2.393 -10.377 0.620 1.00 9.63 H new ATOM 0 HB THR A 14 2.178 -12.855 -0.936 1.00 10.38 H new ATOM 0 HG1 THR A 14 3.141 -12.482 1.749 1.00 16.30 H new ATOM 0 HG21 THR A 14 4.616 -13.100 -0.556 1.00 11.66 H new ATOM 0 HG22 THR A 14 4.193 -11.713 -1.588 1.00 11.66 H new ATOM 0 HG23 THR A 14 4.637 -11.452 0.115 1.00 11.66 H new ATOM 237 N LEU A 15 2.987 -9.330 -1.766 1.00 8.29 N ATOM 238 CA LEU A 15 3.201 -8.628 -3.013 1.00 9.03 C ATOM 239 C LEU A 15 4.625 -8.638 -3.427 1.00 8.59 C ATOM 240 O LEU A 15 5.528 -8.395 -2.541 1.00 7.79 O ATOM 241 CB LEU A 15 2.869 -7.163 -2.860 1.00 11.08 C ATOM 242 CG LEU A 15 1.442 -6.951 -2.362 1.00 15.79 C ATOM 243 CD1 LEU A 15 1.198 -5.409 -2.218 1.00 15.88 C ATOM 244 CD2 LEU A 15 0.378 -7.511 -3.239 1.00 15.27 C ATOM 0 H LEU A 15 3.576 -8.986 -1.008 1.00 8.29 H new ATOM 0 HA LEU A 15 2.570 -9.137 -3.741 1.00 9.03 H new ATOM 0 HB2 LEU A 15 3.569 -6.703 -2.162 1.00 11.08 H new ATOM 0 HB3 LEU A 15 2.997 -6.660 -3.818 1.00 11.08 H new ATOM 0 HG LEU A 15 1.368 -7.488 -1.417 1.00 15.79 H new ATOM 0 HD11 LEU A 15 0.183 -5.233 -1.863 1.00 15.88 H new ATOM 0 HD12 LEU A 15 1.909 -4.993 -1.504 1.00 15.88 H new ATOM 0 HD13 LEU A 15 1.332 -4.927 -3.187 1.00 15.88 H new ATOM 0 HD21 LEU A 15 -0.599 -7.309 -2.800 1.00 15.27 H new ATOM 0 HD22 LEU A 15 0.436 -7.047 -4.223 1.00 15.27 H new ATOM 0 HD23 LEU A 15 0.517 -8.588 -3.337 1.00 15.27 H new ATOM 256 N GLU A 16 4.863 -8.790 -4.748 1.00 11.04 N ATOM 257 CA GLU A 16 6.121 -8.641 -5.365 1.00 11.50 C ATOM 258 C GLU A 16 6.348 -7.184 -5.856 1.00 10.13 C ATOM 259 O GLU A 16 5.512 -6.623 -6.551 1.00 9.83 O ATOM 260 CB GLU A 16 6.252 -9.634 -6.587 1.00 17.22 C ATOM 261 CG GLU A 16 7.547 -9.549 -7.384 1.00 23.33 C ATOM 262 CD GLU A 16 7.658 -10.764 -8.393 1.00 26.99 C ATOM 263 OE1 GLU A 16 7.827 -11.826 -7.812 1.00 28.86 O ATOM 264 OE2 GLU A 16 7.624 -10.634 -9.635 1.00 28.90 O ATOM 0 H GLU A 16 4.125 -9.031 -5.409 1.00 11.04 H new ATOM 0 HA GLU A 16 6.881 -8.874 -4.619 1.00 11.50 H new ATOM 0 HB2 GLU A 16 6.145 -10.653 -6.214 1.00 17.22 H new ATOM 0 HB3 GLU A 16 5.419 -9.454 -7.266 1.00 17.22 H new ATOM 0 HG2 GLU A 16 7.582 -8.608 -7.933 1.00 23.33 H new ATOM 0 HG3 GLU A 16 8.400 -9.553 -6.705 1.00 23.33 H new ATOM 271 N VAL A 17 7.458 -6.451 -5.484 1.00 8.99 N ATOM 272 CA VAL A 17 7.632 -5.012 -5.646 1.00 8.85 C ATOM 273 C VAL A 17 9.143 -4.721 -5.827 1.00 8.04 C ATOM 274 O VAL A 17 9.999 -5.554 -5.481 1.00 8.99 O ATOM 275 CB VAL A 17 7.145 -4.202 -4.475 1.00 9.78 C ATOM 276 CG1 VAL A 17 5.611 -4.167 -4.386 1.00 12.05 C ATOM 277 CG2 VAL A 17 7.692 -4.822 -3.214 1.00 10.54 C ATOM 0 H VAL A 17 8.269 -6.892 -5.050 1.00 8.99 H new ATOM 0 HA VAL A 17 7.036 -4.720 -6.511 1.00 8.85 H new ATOM 0 HB VAL A 17 7.490 -3.176 -4.603 1.00 9.78 H new ATOM 0 HG11 VAL A 17 5.310 -3.570 -3.525 1.00 12.05 H new ATOM 0 HG12 VAL A 17 5.204 -3.724 -5.295 1.00 12.05 H new ATOM 0 HG13 VAL A 17 5.230 -5.182 -4.275 1.00 12.05 H new ATOM 0 HG21 VAL A 17 7.352 -4.251 -2.350 1.00 10.54 H new ATOM 0 HG22 VAL A 17 7.339 -5.850 -3.131 1.00 10.54 H new ATOM 0 HG23 VAL A 17 8.781 -4.814 -3.248 1.00 10.54 H new ATOM 287 N GLU A 18 9.444 -3.526 -6.326 1.00 7.29 N ATOM 288 CA GLU A 18 10.810 -2.966 -6.458 1.00 7.08 C ATOM 289 C GLU A 18 10.905 -1.671 -5.628 1.00 6.45 C ATOM 290 O GLU A 18 9.932 -0.960 -5.470 1.00 5.28 O ATOM 291 CB GLU A 18 11.211 -2.512 -7.895 1.00 10.28 C ATOM 292 CG GLU A 18 11.493 -3.623 -8.929 1.00 12.65 C ATOM 293 CD GLU A 18 11.490 -3.023 -10.314 1.00 14.15 C ATOM 294 OE1 GLU A 18 10.385 -2.597 -10.838 1.00 14.33 O ATOM 295 OE2 GLU A 18 12.584 -2.838 -10.940 1.00 18.17 O ATOM 0 H GLU A 18 8.725 -2.887 -6.666 1.00 7.29 H new ATOM 0 HA GLU A 18 11.461 -3.780 -6.141 1.00 7.08 H new ATOM 0 HB2 GLU A 18 10.413 -1.881 -8.286 1.00 10.28 H new ATOM 0 HB3 GLU A 18 12.102 -1.888 -7.817 1.00 10.28 H new ATOM 0 HG2 GLU A 18 12.456 -4.091 -8.724 1.00 12.65 H new ATOM 0 HG3 GLU A 18 10.737 -4.405 -8.856 1.00 12.65 H new ATOM 302 N PRO A 19 11.993 -1.290 -5.031 1.00 7.24 N ATOM 303 CA PRO A 19 12.073 -0.025 -4.221 1.00 7.07 C ATOM 304 C PRO A 19 11.667 1.202 -4.908 1.00 6.65 C ATOM 305 O PRO A 19 11.454 2.203 -4.216 1.00 6.37 O ATOM 306 CB PRO A 19 13.533 0.051 -3.905 1.00 7.61 C ATOM 307 CG PRO A 19 13.949 -1.447 -3.723 1.00 8.16 C ATOM 308 CD PRO A 19 13.163 -2.156 -4.792 1.00 7.49 C ATOM 0 HA PRO A 19 11.387 -0.076 -3.375 1.00 7.07 H new ATOM 0 HB2 PRO A 19 14.093 0.528 -4.710 1.00 7.61 H new ATOM 0 HB3 PRO A 19 13.718 0.631 -3.001 1.00 7.61 H new ATOM 0 HG2 PRO A 19 15.022 -1.585 -3.854 1.00 8.16 H new ATOM 0 HG3 PRO A 19 13.699 -1.816 -2.728 1.00 8.16 H new ATOM 0 HD2 PRO A 19 13.754 -2.284 -5.699 1.00 7.49 H new ATOM 0 HD3 PRO A 19 12.860 -3.151 -4.467 1.00 7.49 H new ATOM 316 N SER A 20 11.545 1.282 -6.195 1.00 6.80 N ATOM 317 CA SER A 20 11.226 2.474 -6.993 1.00 6.28 C ATOM 318 C SER A 20 9.783 2.519 -7.426 1.00 8.45 C ATOM 319 O SER A 20 9.342 3.450 -8.091 1.00 7.26 O ATOM 320 CB SER A 20 11.913 2.522 -8.339 1.00 8.57 C ATOM 321 OG SER A 20 13.277 2.406 -8.060 1.00 11.13 O ATOM 0 H SER A 20 11.672 0.459 -6.785 1.00 6.80 H new ATOM 0 HA SER A 20 11.531 3.273 -6.317 1.00 6.28 H new ATOM 0 HB2 SER A 20 11.573 1.711 -8.984 1.00 8.57 H new ATOM 0 HB3 SER A 20 11.696 3.455 -8.859 1.00 8.57 H new ATOM 0 HG SER A 20 13.785 2.428 -8.898 1.00 11.13 H new ATOM 327 N ASP A 21 8.919 1.480 -7.083 1.00 7.50 N ATOM 328 CA ASP A 21 7.512 1.500 -7.385 1.00 7.70 C ATOM 329 C ASP A 21 6.853 2.685 -6.582 1.00 7.08 C ATOM 330 O ASP A 21 7.211 2.954 -5.429 1.00 8.11 O ATOM 331 CB ASP A 21 6.816 0.206 -7.027 1.00 11.00 C ATOM 332 CG ASP A 21 7.275 -0.903 -8.085 1.00 15.32 C ATOM 333 OD1 ASP A 21 7.501 -0.563 -9.280 1.00 18.03 O ATOM 334 OD2 ASP A 21 7.351 -2.098 -7.673 1.00 14.36 O ATOM 0 H ASP A 21 9.223 0.637 -6.596 1.00 7.50 H new ATOM 0 HA ASP A 21 7.400 1.632 -8.461 1.00 7.70 H new ATOM 0 HB2 ASP A 21 7.077 -0.101 -6.014 1.00 11.00 H new ATOM 0 HB3 ASP A 21 5.734 0.334 -7.053 1.00 11.00 H new ATOM 339 N THR A 22 5.840 3.381 -7.133 1.00 5.37 N ATOM 340 CA THR A 22 5.060 4.297 -6.359 1.00 6.01 C ATOM 341 C THR A 22 3.983 3.609 -5.525 1.00 8.01 C ATOM 342 O THR A 22 3.514 2.523 -5.792 1.00 8.11 O ATOM 343 CB THR A 22 4.415 5.408 -7.150 1.00 8.92 C ATOM 344 OG1 THR A 22 3.591 4.912 -8.185 1.00 10.22 O ATOM 345 CG2 THR A 22 5.434 6.253 -7.912 1.00 9.65 C ATOM 0 H THR A 22 5.562 3.309 -8.112 1.00 5.37 H new ATOM 0 HA THR A 22 5.805 4.746 -5.702 1.00 6.01 H new ATOM 0 HB THR A 22 3.870 5.977 -6.397 1.00 8.92 H new ATOM 0 HG1 THR A 22 3.191 5.662 -8.672 1.00 10.22 H new ATOM 0 HG21 THR A 22 4.916 7.037 -8.464 1.00 9.65 H new ATOM 0 HG22 THR A 22 6.132 6.705 -7.207 1.00 9.65 H new ATOM 0 HG23 THR A 22 5.982 5.620 -8.610 1.00 9.65 H new ATOM 353 N ILE A 23 3.506 4.304 -4.495 1.00 8.32 N ATOM 354 CA ILE A 23 2.315 3.831 -3.748 1.00 9.92 C ATOM 355 C ILE A 23 1.053 3.662 -4.610 1.00 10.01 C ATOM 356 O ILE A 23 0.377 2.661 -4.431 1.00 8.71 O ATOM 357 CB ILE A 23 2.054 4.846 -2.618 1.00 10.78 C ATOM 358 CG1 ILE A 23 3.337 5.020 -1.769 1.00 11.38 C ATOM 359 CG2 ILE A 23 0.870 4.418 -1.648 1.00 10.90 C ATOM 360 CD1 ILE A 23 3.742 3.809 -0.998 1.00 12.30 C ATOM 0 H ILE A 23 3.906 5.178 -4.155 1.00 8.32 H new ATOM 0 HA ILE A 23 2.530 2.833 -3.367 1.00 9.92 H new ATOM 0 HB ILE A 23 1.765 5.778 -3.104 1.00 10.78 H new ATOM 0 HG12 ILE A 23 4.157 5.306 -2.428 1.00 11.38 H new ATOM 0 HG13 ILE A 23 3.186 5.844 -1.072 1.00 11.38 H new ATOM 0 HG21 ILE A 23 0.740 5.176 -0.876 1.00 10.90 H new ATOM 0 HG22 ILE A 23 -0.052 4.321 -2.221 1.00 10.90 H new ATOM 0 HG23 ILE A 23 1.109 3.463 -1.181 1.00 10.90 H new ATOM 0 HD11 ILE A 23 4.650 4.024 -0.434 1.00 12.30 H new ATOM 0 HD12 ILE A 23 2.944 3.532 -0.309 1.00 12.30 H new ATOM 0 HD13 ILE A 23 3.929 2.985 -1.687 1.00 12.30 H new ATOM 372 N GLU A 24 0.848 4.519 -5.621 1.00 9.54 N ATOM 373 CA GLU A 24 -0.147 4.394 -6.687 1.00 11.81 C ATOM 374 C GLU A 24 0.040 3.040 -7.386 1.00 11.14 C ATOM 375 O GLU A 24 -0.902 2.268 -7.468 1.00 10.62 O ATOM 376 CB GLU A 24 0.015 5.473 -7.767 1.00 19.24 C ATOM 377 CG GLU A 24 -0.910 5.418 -9.010 1.00 27.76 C ATOM 378 CD GLU A 24 -0.640 6.560 -9.946 1.00 32.92 C ATOM 379 OE1 GLU A 24 0.236 6.441 -10.842 1.00 34.80 O ATOM 380 OE2 GLU A 24 -1.244 7.686 -9.767 1.00 36.51 O ATOM 0 H GLU A 24 1.407 5.366 -5.719 1.00 9.54 H new ATOM 0 HA GLU A 24 -1.128 4.495 -6.222 1.00 11.81 H new ATOM 0 HB2 GLU A 24 -0.127 6.443 -7.291 1.00 19.24 H new ATOM 0 HB3 GLU A 24 1.046 5.438 -8.119 1.00 19.24 H new ATOM 0 HG2 GLU A 24 -0.762 4.474 -9.534 1.00 27.76 H new ATOM 0 HG3 GLU A 24 -1.952 5.446 -8.691 1.00 27.76 H new ATOM 387 N ASN A 25 1.336 2.597 -7.711 1.00 9.43 N ATOM 388 CA ASN A 25 1.566 1.253 -8.188 1.00 10.96 C ATOM 389 C ASN A 25 1.341 0.103 -7.282 1.00 9.68 C ATOM 390 O ASN A 25 0.770 -0.900 -7.677 1.00 9.33 O ATOM 391 CB ASN A 25 2.949 1.194 -8.876 1.00 16.78 C ATOM 392 CG ASN A 25 2.815 1.757 -10.276 1.00 22.31 C ATOM 393 OD1 ASN A 25 2.526 1.136 -11.310 1.00 25.66 O ATOM 394 ND2 ASN A 25 3.095 3.121 -10.378 1.00 24.70 N ATOM 0 H ASN A 25 2.175 3.172 -7.636 1.00 9.43 H new ATOM 0 HA ASN A 25 0.745 1.090 -8.887 1.00 10.96 H new ATOM 0 HB2 ASN A 25 3.680 1.767 -8.306 1.00 16.78 H new ATOM 0 HB3 ASN A 25 3.309 0.166 -8.914 1.00 16.78 H new ATOM 0 HD21 ASN A 25 3.059 3.582 -11.287 1.00 24.70 H new ATOM 0 HD22 ASN A 25 3.336 3.656 -9.544 1.00 24.70 H new ATOM 401 N VAL A 26 1.665 0.195 -5.981 1.00 6.52 N ATOM 402 CA VAL A 26 1.205 -0.703 -4.972 1.00 5.53 C ATOM 403 C VAL A 26 -0.347 -0.708 -4.793 1.00 4.42 C ATOM 404 O VAL A 26 -0.956 -1.757 -4.722 1.00 3.40 O ATOM 405 CB VAL A 26 1.812 -0.326 -3.537 1.00 3.86 C ATOM 406 CG1 VAL A 26 1.396 -1.507 -2.580 1.00 7.25 C ATOM 407 CG2 VAL A 26 3.317 -0.270 -3.773 1.00 8.12 C ATOM 0 H VAL A 26 2.274 0.928 -5.618 1.00 6.52 H new ATOM 0 HA VAL A 26 1.537 -1.682 -5.316 1.00 5.53 H new ATOM 0 HB VAL A 26 1.471 0.612 -3.099 1.00 3.86 H new ATOM 0 HG11 VAL A 26 1.779 -1.315 -1.578 1.00 7.25 H new ATOM 0 HG12 VAL A 26 0.309 -1.581 -2.545 1.00 7.25 H new ATOM 0 HG13 VAL A 26 1.812 -2.442 -2.954 1.00 7.25 H new ATOM 0 HG21 VAL A 26 3.822 -0.017 -2.841 1.00 8.12 H new ATOM 0 HG22 VAL A 26 3.667 -1.241 -4.123 1.00 8.12 H new ATOM 0 HG23 VAL A 26 3.540 0.488 -4.524 1.00 8.12 H new ATOM 417 N LYS A 27 -1.084 0.409 -4.824 1.00 2.64 N ATOM 418 CA LYS A 27 -2.560 0.357 -4.849 1.00 4.14 C ATOM 419 C LYS A 27 -3.158 -0.356 -6.043 1.00 5.58 C ATOM 420 O LYS A 27 -4.136 -1.122 -5.832 1.00 4.11 O ATOM 421 CB LYS A 27 -3.296 1.777 -4.703 1.00 3.97 C ATOM 422 CG LYS A 27 -2.842 2.492 -3.477 1.00 7.45 C ATOM 423 CD LYS A 27 -3.525 3.926 -3.355 1.00 9.02 C ATOM 424 CE LYS A 27 -3.313 4.762 -2.121 1.00 12.90 C ATOM 425 NZ LYS A 27 -3.977 6.086 -2.252 1.00 15.47 N ATOM 0 H LYS A 27 -0.693 1.351 -4.832 1.00 2.64 H new ATOM 0 HA LYS A 27 -2.752 -0.233 -3.953 1.00 4.14 H new ATOM 0 HB2 LYS A 27 -3.091 2.389 -5.582 1.00 3.97 H new ATOM 0 HB3 LYS A 27 -4.375 1.629 -4.663 1.00 3.97 H new ATOM 0 HG2 LYS A 27 -3.083 1.896 -2.596 1.00 7.45 H new ATOM 0 HG3 LYS A 27 -1.758 2.604 -3.500 1.00 7.45 H new ATOM 0 HD2 LYS A 27 -3.191 4.517 -4.208 1.00 9.02 H new ATOM 0 HD3 LYS A 27 -4.600 3.783 -3.468 1.00 9.02 H new ATOM 0 HE2 LYS A 27 -3.708 4.238 -1.251 1.00 12.90 H new ATOM 0 HE3 LYS A 27 -2.245 4.902 -1.952 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 -4.160 6.478 -1.306 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 -3.359 6.734 -2.781 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 -4.877 5.974 -2.761 1.00 15.47 H new ATOM 439 N ALA A 28 -2.566 -0.213 -7.215 1.00 6.61 N ATOM 440 CA ALA A 28 -2.982 -0.936 -8.382 1.00 7.74 C ATOM 441 C ALA A 28 -2.670 -2.381 -8.400 1.00 9.17 C ATOM 442 O ALA A 28 -3.392 -3.176 -9.011 1.00 11.45 O ATOM 443 CB ALA A 28 -2.378 -0.172 -9.590 1.00 7.68 C ATOM 0 H ALA A 28 -1.778 0.415 -7.375 1.00 6.61 H new ATOM 0 HA ALA A 28 -4.071 -0.959 -8.410 1.00 7.74 H new ATOM 0 HB1 ALA A 28 -2.659 -0.674 -10.516 1.00 7.68 H new ATOM 0 HB2 ALA A 28 -2.758 0.849 -9.601 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -1.292 -0.154 -9.503 1.00 7.68 H new ATOM 449 N LYS A 29 -1.489 -2.781 -7.879 1.00 8.96 N ATOM 450 CA LYS A 29 -1.109 -4.153 -7.679 1.00 7.90 C ATOM 451 C LYS A 29 -2.061 -4.790 -6.737 1.00 6.92 C ATOM 452 O LYS A 29 -2.576 -5.926 -6.955 1.00 6.87 O ATOM 453 CB LYS A 29 0.408 -4.095 -7.291 1.00 10.28 C ATOM 454 CG LYS A 29 0.956 -5.446 -6.884 1.00 14.94 C ATOM 455 CD LYS A 29 2.485 -5.542 -6.972 1.00 19.69 C ATOM 456 CE LYS A 29 2.820 -5.902 -8.472 1.00 22.63 C ATOM 457 NZ LYS A 29 4.311 -6.080 -8.752 1.00 24.98 N ATOM 0 H LYS A 29 -0.769 -2.121 -7.585 1.00 8.96 H new ATOM 0 HA LYS A 29 -1.181 -4.809 -8.547 1.00 7.90 H new ATOM 0 HB2 LYS A 29 0.981 -3.714 -8.136 1.00 10.28 H new ATOM 0 HB3 LYS A 29 0.543 -3.390 -6.471 1.00 10.28 H new ATOM 0 HG2 LYS A 29 0.645 -5.662 -5.862 1.00 14.94 H new ATOM 0 HG3 LYS A 29 0.515 -6.214 -7.520 1.00 14.94 H new ATOM 0 HD2 LYS A 29 2.951 -4.599 -6.685 1.00 19.69 H new ATOM 0 HD3 LYS A 29 2.866 -6.306 -6.294 1.00 19.69 H new ATOM 0 HE2 LYS A 29 2.299 -6.821 -8.739 1.00 22.63 H new ATOM 0 HE3 LYS A 29 2.431 -5.116 -9.119 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 4.618 -5.380 -9.457 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 4.848 -5.943 -7.872 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 4.484 -7.038 -9.118 1.00 24.98 H new ATOM 471 N ILE A 30 -2.413 -4.107 -5.635 1.00 4.57 N ATOM 472 CA ILE A 30 -3.452 -4.550 -4.762 1.00 5.58 C ATOM 473 C ILE A 30 -4.768 -4.745 -5.423 1.00 7.26 C ATOM 474 O ILE A 30 -5.456 -5.728 -5.102 1.00 9.46 O ATOM 475 CB ILE A 30 -3.637 -3.630 -3.510 1.00 5.36 C ATOM 476 CG1 ILE A 30 -2.319 -3.598 -2.632 1.00 2.94 C ATOM 477 CG2 ILE A 30 -4.835 -4.097 -2.698 1.00 2.78 C ATOM 478 CD1 ILE A 30 -2.351 -2.458 -1.598 1.00 2.00 C ATOM 0 H ILE A 30 -1.970 -3.235 -5.346 1.00 4.57 H new ATOM 0 HA ILE A 30 -3.100 -5.528 -4.435 1.00 5.58 H new ATOM 0 HB ILE A 30 -3.826 -2.610 -3.846 1.00 5.36 H new ATOM 0 HG12 ILE A 30 -2.201 -4.552 -2.118 1.00 2.94 H new ATOM 0 HG13 ILE A 30 -1.452 -3.476 -3.281 1.00 2.94 H new ATOM 0 HG21 ILE A 30 -4.958 -3.452 -1.828 1.00 2.78 H new ATOM 0 HG22 ILE A 30 -5.733 -4.050 -3.314 1.00 2.78 H new ATOM 0 HG23 ILE A 30 -4.674 -5.124 -2.369 1.00 2.78 H new ATOM 0 HD11 ILE A 30 -1.430 -2.469 -1.015 1.00 2.00 H new ATOM 0 HD12 ILE A 30 -2.443 -1.502 -2.113 1.00 2.00 H new ATOM 0 HD13 ILE A 30 -3.203 -2.595 -0.932 1.00 2.00 H new ATOM 490 N GLN A 31 -5.201 -3.756 -6.151 1.00 7.06 N ATOM 491 CA GLN A 31 -6.395 -3.873 -6.949 1.00 8.67 C ATOM 492 C GLN A 31 -6.441 -5.057 -7.885 1.00 10.90 C ATOM 493 O GLN A 31 -7.425 -5.768 -7.971 1.00 9.63 O ATOM 494 CB GLN A 31 -6.732 -2.585 -7.825 1.00 9.12 C ATOM 495 CG GLN A 31 -8.173 -2.686 -8.440 1.00 10.76 C ATOM 496 CD GLN A 31 -8.664 -1.453 -9.241 1.00 13.78 C ATOM 497 OE1 GLN A 31 -7.890 -0.528 -9.596 1.00 14.48 O ATOM 498 NE2 GLN A 31 -9.967 -1.460 -9.616 1.00 14.76 N ATOM 0 H GLN A 31 -4.741 -2.848 -6.211 1.00 7.06 H new ATOM 0 HA GLN A 31 -7.141 -4.007 -6.166 1.00 8.67 H new ATOM 0 HB2 GLN A 31 -6.658 -1.690 -7.207 1.00 9.12 H new ATOM 0 HB3 GLN A 31 -5.998 -2.482 -8.624 1.00 9.12 H new ATOM 0 HG2 GLN A 31 -8.205 -3.556 -9.096 1.00 10.76 H new ATOM 0 HG3 GLN A 31 -8.879 -2.872 -7.630 1.00 10.76 H new ATOM 0 HE21 GLN A 31 -10.579 -2.219 -9.318 1.00 14.76 H new ATOM 0 HE22 GLN A 31 -10.335 -0.706 -10.196 1.00 14.76 H new ATOM 507 N ASP A 32 -5.323 -5.341 -8.657 1.00 10.93 N ATOM 508 CA ASP A 32 -5.256 -6.363 -9.608 1.00 14.01 C ATOM 509 C ASP A 32 -5.338 -7.798 -8.914 1.00 14.04 C ATOM 510 O ASP A 32 -5.917 -8.763 -9.420 1.00 13.39 O ATOM 511 CB ASP A 32 -3.806 -6.183 -10.250 1.00 18.01 C ATOM 512 CG ASP A 32 -3.593 -7.165 -11.403 1.00 24.33 C ATOM 513 OD1 ASP A 32 -4.400 -6.999 -12.364 1.00 25.17 O ATOM 514 OD2 ASP A 32 -2.656 -7.985 -11.410 1.00 26.29 O ATOM 0 H ASP A 32 -4.455 -4.810 -8.580 1.00 10.93 H new ATOM 0 HA ASP A 32 -6.073 -6.307 -10.328 1.00 14.01 H new ATOM 0 HB2 ASP A 32 -3.688 -5.161 -10.611 1.00 18.01 H new ATOM 0 HB3 ASP A 32 -3.044 -6.341 -9.487 1.00 18.01 H new ATOM 519 N LYS A 33 -4.780 -7.970 -7.698 1.00 14.22 N ATOM 520 CA LYS A 33 -4.861 -9.232 -7.005 1.00 14.00 C ATOM 521 C LYS A 33 -6.207 -9.363 -6.304 1.00 12.37 C ATOM 522 O LYS A 33 -6.832 -10.431 -6.425 1.00 12.17 O ATOM 523 CB LYS A 33 -3.821 -9.340 -5.839 1.00 18.62 C ATOM 524 CG LYS A 33 -2.480 -9.861 -6.417 1.00 24.00 C ATOM 525 CD LYS A 33 -1.480 -10.337 -5.386 1.00 27.61 C ATOM 526 CE LYS A 33 -0.308 -11.109 -5.959 1.00 27.64 C ATOM 527 NZ LYS A 33 -0.632 -12.512 -6.419 1.00 30.06 N ATOM 0 H LYS A 33 -4.274 -7.242 -7.193 1.00 14.22 H new ATOM 0 HA LYS A 33 -4.689 -9.991 -7.768 1.00 14.00 H new ATOM 0 HB2 LYS A 33 -3.678 -8.367 -5.369 1.00 18.62 H new ATOM 0 HB3 LYS A 33 -4.188 -10.016 -5.067 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -2.692 -10.682 -7.102 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -2.022 -9.066 -7.005 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -1.099 -9.473 -4.842 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -1.996 -10.968 -4.662 1.00 27.61 H new ATOM 0 HE2 LYS A 33 0.098 -10.551 -6.803 1.00 27.64 H new ATOM 0 HE3 LYS A 33 0.477 -11.162 -5.204 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 0.227 -12.961 -6.795 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -0.990 -13.067 -5.615 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -1.357 -12.474 -7.164 1.00 30.06 H new ATOM 541 N GLU A 34 -6.685 -8.356 -5.557 1.00 10.11 N ATOM 542 CA GLU A 34 -7.804 -8.617 -4.668 1.00 10.07 C ATOM 543 C GLU A 34 -9.059 -7.887 -5.054 1.00 9.32 C ATOM 544 O GLU A 34 -10.123 -8.081 -4.480 1.00 11.61 O ATOM 545 CB GLU A 34 -7.378 -8.233 -3.243 1.00 14.77 C ATOM 546 CG GLU A 34 -6.293 -9.151 -2.587 1.00 18.75 C ATOM 547 CD GLU A 34 -6.724 -10.580 -2.390 1.00 22.28 C ATOM 548 OE1 GLU A 34 -7.799 -10.823 -1.803 1.00 21.95 O ATOM 549 OE2 GLU A 34 -5.921 -11.474 -2.762 1.00 25.19 O ATOM 0 H GLU A 34 -6.328 -7.400 -5.554 1.00 10.11 H new ATOM 0 HA GLU A 34 -8.050 -9.677 -4.736 1.00 10.07 H new ATOM 0 HB2 GLU A 34 -7.000 -7.211 -3.260 1.00 14.77 H new ATOM 0 HB3 GLU A 34 -8.263 -8.236 -2.606 1.00 14.77 H new ATOM 0 HG2 GLU A 34 -5.398 -9.137 -3.209 1.00 18.75 H new ATOM 0 HG3 GLU A 34 -6.016 -8.731 -1.620 1.00 18.75 H new ATOM 556 N GLY A 35 -9.075 -7.036 -6.078 1.00 7.22 N ATOM 557 CA GLY A 35 -10.260 -6.352 -6.629 1.00 6.29 C ATOM 558 C GLY A 35 -10.696 -5.075 -5.897 1.00 6.93 C ATOM 559 O GLY A 35 -11.817 -4.588 -6.003 1.00 7.41 O ATOM 0 H GLY A 35 -8.221 -6.787 -6.577 1.00 7.22 H new ATOM 0 HA2 GLY A 35 -10.059 -6.100 -7.670 1.00 6.29 H new ATOM 0 HA3 GLY A 35 -11.095 -7.053 -6.626 1.00 6.29 H new ATOM 563 N ILE A 36 -9.813 -4.463 -5.099 1.00 5.86 N ATOM 564 CA ILE A 36 -10.128 -3.297 -4.254 1.00 6.07 C ATOM 565 C ILE A 36 -9.847 -2.015 -5.045 1.00 6.36 C ATOM 566 O ILE A 36 -8.693 -1.865 -5.327 1.00 6.18 O ATOM 567 CB ILE A 36 -9.286 -3.332 -2.999 1.00 7.47 C ATOM 568 CG1 ILE A 36 -9.496 -4.594 -2.164 1.00 8.52 C ATOM 569 CG2 ILE A 36 -9.597 -2.095 -2.120 1.00 7.36 C ATOM 570 CD1 ILE A 36 -8.492 -4.695 -1.002 1.00 9.49 C ATOM 0 H ILE A 36 -8.843 -4.766 -5.018 1.00 5.86 H new ATOM 0 HA ILE A 36 -11.180 -3.322 -3.968 1.00 6.07 H new ATOM 0 HB ILE A 36 -8.247 -3.327 -3.328 1.00 7.47 H new ATOM 0 HG12 ILE A 36 -10.511 -4.600 -1.767 1.00 8.52 H new ATOM 0 HG13 ILE A 36 -9.399 -5.471 -2.804 1.00 8.52 H new ATOM 0 HG21 ILE A 36 -8.987 -2.127 -1.218 1.00 7.36 H new ATOM 0 HG22 ILE A 36 -9.372 -1.186 -2.678 1.00 7.36 H new ATOM 0 HG23 ILE A 36 -10.652 -2.100 -1.845 1.00 7.36 H new ATOM 0 HD11 ILE A 36 -8.680 -5.608 -0.437 1.00 9.49 H new ATOM 0 HD12 ILE A 36 -7.477 -4.717 -1.399 1.00 9.49 H new ATOM 0 HD13 ILE A 36 -8.607 -3.832 -0.346 1.00 9.49 H new ATOM 582 N PRO A 37 -10.807 -1.098 -5.301 1.00 8.65 N ATOM 583 CA PRO A 37 -10.509 0.284 -5.681 1.00 9.18 C ATOM 584 C PRO A 37 -9.376 1.133 -5.020 1.00 9.85 C ATOM 585 O PRO A 37 -9.470 1.239 -3.843 1.00 8.51 O ATOM 586 CB PRO A 37 -11.831 1.010 -5.494 1.00 11.42 C ATOM 587 CG PRO A 37 -12.844 -0.105 -5.911 1.00 9.27 C ATOM 588 CD PRO A 37 -12.192 -1.392 -5.326 1.00 8.33 C ATOM 0 HA PRO A 37 -10.078 0.189 -6.678 1.00 9.18 H new ATOM 0 HB2 PRO A 37 -11.979 1.338 -4.465 1.00 11.42 H new ATOM 0 HB3 PRO A 37 -11.909 1.895 -6.126 1.00 11.42 H new ATOM 0 HG2 PRO A 37 -13.836 0.072 -5.495 1.00 9.27 H new ATOM 0 HG3 PRO A 37 -12.958 -0.165 -6.993 1.00 9.27 H new ATOM 0 HD2 PRO A 37 -12.571 -1.612 -4.328 1.00 8.33 H new ATOM 0 HD3 PRO A 37 -12.403 -2.263 -5.946 1.00 8.33 H new ATOM 596 N PRO A 38 -8.401 1.779 -5.680 1.00 8.71 N ATOM 597 CA PRO A 38 -7.493 2.737 -5.091 1.00 9.08 C ATOM 598 C PRO A 38 -8.096 3.827 -4.242 1.00 9.28 C ATOM 599 O PRO A 38 -7.559 4.275 -3.234 1.00 6.50 O ATOM 600 CB PRO A 38 -6.572 3.203 -6.222 1.00 10.31 C ATOM 601 CG PRO A 38 -6.531 1.933 -7.144 1.00 10.81 C ATOM 602 CD PRO A 38 -7.892 1.265 -6.912 1.00 12.00 C ATOM 0 HA PRO A 38 -6.918 2.246 -4.306 1.00 9.08 H new ATOM 0 HB2 PRO A 38 -6.971 4.074 -6.742 1.00 10.31 H new ATOM 0 HB3 PRO A 38 -5.582 3.476 -5.857 1.00 10.31 H new ATOM 0 HG2 PRO A 38 -6.392 2.203 -8.191 1.00 10.81 H new ATOM 0 HG3 PRO A 38 -5.709 1.270 -6.874 1.00 10.81 H new ATOM 0 HD2 PRO A 38 -8.575 1.484 -7.733 1.00 12.00 H new ATOM 0 HD3 PRO A 38 -7.787 0.181 -6.865 1.00 12.00 H new ATOM 610 N ASP A 39 -9.233 4.357 -4.680 1.00 11.20 N ATOM 611 CA ASP A 39 -9.994 5.388 -4.003 1.00 14.96 C ATOM 612 C ASP A 39 -10.349 4.961 -2.572 1.00 13.99 C ATOM 613 O ASP A 39 -10.264 5.720 -1.608 1.00 13.75 O ATOM 614 CB ASP A 39 -11.255 5.670 -4.767 1.00 24.16 C ATOM 615 CG ASP A 39 -11.013 6.475 -6.004 1.00 31.06 C ATOM 616 OD1 ASP A 39 -10.549 7.639 -5.875 1.00 35.55 O ATOM 617 OD2 ASP A 39 -11.290 5.985 -7.115 1.00 34.22 O ATOM 0 H ASP A 39 -9.664 4.063 -5.556 1.00 11.20 H new ATOM 0 HA ASP A 39 -9.381 6.288 -3.954 1.00 14.96 H new ATOM 0 HB2 ASP A 39 -11.729 4.727 -5.039 1.00 24.16 H new ATOM 0 HB3 ASP A 39 -11.954 6.203 -4.122 1.00 24.16 H new ATOM 622 N GLN A 40 -10.665 3.667 -2.362 1.00 11.60 N ATOM 623 CA GLN A 40 -10.958 3.203 -1.002 1.00 10.76 C ATOM 624 C GLN A 40 -9.655 3.147 -0.173 1.00 8.01 C ATOM 625 O GLN A 40 -9.599 3.633 0.936 1.00 8.96 O ATOM 626 CB GLN A 40 -11.614 1.826 -1.036 1.00 11.14 C ATOM 627 CG GLN A 40 -13.018 1.753 -1.662 1.00 14.85 C ATOM 628 CD GLN A 40 -13.809 0.442 -1.366 1.00 16.11 C ATOM 629 OE1 GLN A 40 -14.105 -0.450 -2.131 1.00 20.52 O ATOM 630 NE2 GLN A 40 -14.181 0.340 -0.045 1.00 18.16 N ATOM 0 H GLN A 40 -10.721 2.953 -3.089 1.00 11.60 H new ATOM 0 HA GLN A 40 -11.649 3.905 -0.536 1.00 10.76 H new ATOM 0 HB2 GLN A 40 -10.959 1.149 -1.585 1.00 11.14 H new ATOM 0 HB3 GLN A 40 -11.675 1.451 -0.014 1.00 11.14 H new ATOM 0 HG2 GLN A 40 -13.603 2.600 -1.304 1.00 14.85 H new ATOM 0 HG3 GLN A 40 -12.923 1.865 -2.742 1.00 14.85 H new ATOM 0 HE21 GLN A 40 -13.939 1.082 0.612 1.00 18.16 H new ATOM 0 HE22 GLN A 40 -14.698 -0.478 0.277 1.00 18.16 H new ATOM 639 N GLN A 41 -8.569 2.647 -0.741 1.00 6.52 N ATOM 640 CA GLN A 41 -7.357 2.219 0.020 1.00 3.87 C ATOM 641 C GLN A 41 -6.560 3.429 0.529 1.00 4.79 C ATOM 642 O GLN A 41 -6.224 4.354 -0.261 1.00 6.34 O ATOM 643 CB GLN A 41 -6.393 1.488 -0.951 1.00 4.20 C ATOM 644 CG GLN A 41 -6.979 0.216 -1.601 1.00 3.20 C ATOM 645 CD GLN A 41 -5.982 -0.491 -2.437 1.00 4.89 C ATOM 646 OE1 GLN A 41 -4.774 -0.504 -2.092 1.00 5.21 O ATOM 647 NE2 GLN A 41 -6.343 -0.943 -3.653 1.00 7.13 N ATOM 0 H GLN A 41 -8.481 2.517 -1.749 1.00 6.52 H new ATOM 0 HA GLN A 41 -7.696 1.597 0.849 1.00 3.87 H new ATOM 0 HB2 GLN A 41 -6.098 2.180 -1.740 1.00 4.20 H new ATOM 0 HB3 GLN A 41 -5.487 1.219 -0.408 1.00 4.20 H new ATOM 0 HG2 GLN A 41 -7.340 -0.455 -0.822 1.00 3.20 H new ATOM 0 HG3 GLN A 41 -7.839 0.486 -2.213 1.00 3.20 H new ATOM 0 HE21 GLN A 41 -7.324 -0.931 -3.931 1.00 7.13 H new ATOM 0 HE22 GLN A 41 -5.635 -1.297 -4.296 1.00 7.13 H new ATOM 656 N ARG A 42 -6.306 3.461 1.833 1.00 5.73 N ATOM 657 CA ARG A 42 -5.323 4.274 2.445 1.00 6.97 C ATOM 658 C ARG A 42 -4.243 3.408 3.011 1.00 7.15 C ATOM 659 O ARG A 42 -4.502 2.549 3.869 1.00 7.33 O ATOM 660 CB ARG A 42 -5.930 5.021 3.607 1.00 13.23 C ATOM 661 CG ARG A 42 -6.628 6.319 3.086 1.00 21.27 C ATOM 662 CD ARG A 42 -7.385 7.033 4.224 1.00 26.14 C ATOM 663 NE ARG A 42 -7.856 8.359 3.799 1.00 32.26 N ATOM 664 CZ ARG A 42 -9.001 8.962 4.110 1.00 34.32 C ATOM 665 NH1 ARG A 42 -9.855 8.488 4.969 1.00 35.30 N ATOM 666 NH2 ARG A 42 -9.299 10.081 3.497 1.00 36.39 N ATOM 0 H ARG A 42 -6.817 2.885 2.502 1.00 5.73 H new ATOM 0 HA ARG A 42 -4.931 4.963 1.696 1.00 6.97 H new ATOM 0 HB2 ARG A 42 -6.653 4.388 4.122 1.00 13.23 H new ATOM 0 HB3 ARG A 42 -5.157 5.277 4.332 1.00 13.23 H new ATOM 0 HG2 ARG A 42 -5.883 6.992 2.662 1.00 21.27 H new ATOM 0 HG3 ARG A 42 -7.322 6.066 2.285 1.00 21.27 H new ATOM 0 HD2 ARG A 42 -8.234 6.425 4.537 1.00 26.14 H new ATOM 0 HD3 ARG A 42 -6.731 7.137 5.090 1.00 26.14 H new ATOM 0 HE ARG A 42 -7.227 8.882 3.190 1.00 32.26 H new ATOM 0 HH11 ARG A 42 -9.663 7.607 5.446 1.00 35.30 H new ATOM 0 HH12 ARG A 42 -10.717 8.997 5.166 1.00 35.30 H new ATOM 0 HH21 ARG A 42 -8.660 10.468 2.802 1.00 36.39 H new ATOM 0 HH22 ARG A 42 -10.170 10.566 3.715 1.00 36.39 H new ATOM 680 N LEU A 43 -2.966 3.603 2.590 1.00 4.65 N ATOM 681 CA LEU A 43 -1.837 2.760 3.008 1.00 3.51 C ATOM 682 C LEU A 43 -0.954 3.527 4.029 1.00 5.56 C ATOM 683 O LEU A 43 -0.561 4.690 3.920 1.00 4.19 O ATOM 684 CB LEU A 43 -0.960 2.292 1.834 1.00 3.74 C ATOM 685 CG LEU A 43 -1.713 1.617 0.685 1.00 6.32 C ATOM 686 CD1 LEU A 43 -0.747 1.184 -0.360 1.00 9.55 C ATOM 687 CD2 LEU A 43 -2.594 0.472 1.103 1.00 6.41 C ATOM 0 H LEU A 43 -2.700 4.352 1.951 1.00 4.65 H new ATOM 0 HA LEU A 43 -2.270 1.869 3.463 1.00 3.51 H new ATOM 0 HB2 LEU A 43 -0.422 3.153 1.438 1.00 3.74 H new ATOM 0 HB3 LEU A 43 -0.212 1.596 2.215 1.00 3.74 H new ATOM 0 HG LEU A 43 -2.395 2.367 0.285 1.00 6.32 H new ATOM 0 HD11 LEU A 43 -1.286 0.704 -1.177 1.00 9.55 H new ATOM 0 HD12 LEU A 43 -0.209 2.052 -0.741 1.00 9.55 H new ATOM 0 HD13 LEU A 43 -0.037 0.478 0.071 1.00 9.55 H new ATOM 0 HD21 LEU A 43 -3.088 0.054 0.226 1.00 6.41 H new ATOM 0 HD22 LEU A 43 -1.988 -0.298 1.580 1.00 6.41 H new ATOM 0 HD23 LEU A 43 -3.346 0.829 1.807 1.00 6.41 H new ATOM 699 N ILE A 44 -0.713 2.835 5.168 1.00 4.58 N ATOM 700 CA ILE A 44 0.002 3.434 6.347 1.00 5.55 C ATOM 701 C ILE A 44 1.179 2.535 6.832 1.00 5.46 C ATOM 702 O ILE A 44 1.154 1.303 6.936 1.00 6.04 O ATOM 703 CB ILE A 44 -0.909 3.671 7.558 1.00 6.80 C ATOM 704 CG1 ILE A 44 -2.006 4.831 7.189 1.00 10.31 C ATOM 705 CG2 ILE A 44 -0.023 4.215 8.793 1.00 7.39 C ATOM 706 CD1 ILE A 44 -3.284 4.277 6.536 1.00 13.90 C ATOM 0 H ILE A 44 -0.997 1.865 5.306 1.00 4.58 H new ATOM 0 HA ILE A 44 0.369 4.392 5.978 1.00 5.55 H new ATOM 0 HB ILE A 44 -1.406 2.737 7.820 1.00 6.80 H new ATOM 0 HG12 ILE A 44 -2.275 5.369 8.098 1.00 10.31 H new ATOM 0 HG13 ILE A 44 -1.547 5.554 6.515 1.00 10.31 H new ATOM 0 HG21 ILE A 44 -0.667 4.385 9.656 1.00 7.39 H new ATOM 0 HG22 ILE A 44 0.738 3.477 9.048 1.00 7.39 H new ATOM 0 HG23 ILE A 44 0.459 5.151 8.510 1.00 7.39 H new ATOM 0 HD11 ILE A 44 -3.967 5.098 6.318 1.00 13.90 H new ATOM 0 HD12 ILE A 44 -3.026 3.764 5.610 1.00 13.90 H new ATOM 0 HD13 ILE A 44 -3.766 3.576 7.217 1.00 13.90 H new ATOM 718 N PHE A 45 2.356 3.129 7.102 1.00 6.75 N ATOM 719 CA PHE A 45 3.573 2.485 7.549 1.00 4.70 C ATOM 720 C PHE A 45 4.342 3.560 8.324 1.00 6.34 C ATOM 721 O PHE A 45 4.385 4.740 8.000 1.00 5.45 O ATOM 722 CB PHE A 45 4.358 1.955 6.352 1.00 5.51 C ATOM 723 CG PHE A 45 5.769 1.528 6.685 1.00 5.98 C ATOM 724 CD1 PHE A 45 6.881 2.447 6.562 1.00 5.87 C ATOM 725 CD2 PHE A 45 6.101 0.207 6.976 1.00 6.86 C ATOM 726 CE1 PHE A 45 8.213 2.018 6.704 1.00 6.64 C ATOM 727 CE2 PHE A 45 7.376 -0.189 7.231 1.00 6.68 C ATOM 728 CZ PHE A 45 8.452 0.742 7.127 1.00 6.84 C ATOM 0 H PHE A 45 2.474 4.137 7.003 1.00 6.75 H new ATOM 0 HA PHE A 45 3.383 1.620 8.184 1.00 4.70 H new ATOM 0 HB2 PHE A 45 3.823 1.106 5.926 1.00 5.51 H new ATOM 0 HB3 PHE A 45 4.394 2.727 5.583 1.00 5.51 H new ATOM 0 HD1 PHE A 45 6.683 3.488 6.356 1.00 5.87 H new ATOM 0 HD2 PHE A 45 5.314 -0.532 7.000 1.00 6.86 H new ATOM 0 HE1 PHE A 45 9.032 2.686 6.482 1.00 6.64 H new ATOM 0 HE2 PHE A 45 7.575 -1.212 7.513 1.00 6.68 H new ATOM 0 HZ PHE A 45 9.456 0.437 7.383 1.00 6.84 H new ATOM 738 N ALA A 46 4.839 3.086 9.476 1.00 6.53 N ATOM 739 CA ALA A 46 5.651 3.805 10.528 1.00 7.15 C ATOM 740 C ALA A 46 4.975 5.077 10.991 1.00 9.00 C ATOM 741 O ALA A 46 5.583 6.154 11.126 1.00 11.15 O ATOM 742 CB ALA A 46 7.045 4.195 9.943 1.00 8.99 C ATOM 0 H ALA A 46 4.683 2.113 9.739 1.00 6.53 H new ATOM 0 HA ALA A 46 5.752 3.125 11.374 1.00 7.15 H new ATOM 0 HB1 ALA A 46 7.627 4.713 10.705 1.00 8.99 H new ATOM 0 HB2 ALA A 46 7.574 3.294 9.632 1.00 8.99 H new ATOM 0 HB3 ALA A 46 6.908 4.850 9.083 1.00 8.99 H new ATOM 748 N GLY A 47 3.670 5.037 11.279 1.00 9.35 N ATOM 749 CA GLY A 47 2.770 6.163 11.647 1.00 11.68 C ATOM 750 C GLY A 47 2.389 7.121 10.565 1.00 11.14 C ATOM 751 O GLY A 47 1.558 8.031 10.692 1.00 13.93 O ATOM 0 H GLY A 47 3.164 4.151 11.263 1.00 9.35 H new ATOM 0 HA2 GLY A 47 1.854 5.741 12.061 1.00 11.68 H new ATOM 0 HA3 GLY A 47 3.249 6.730 12.445 1.00 11.68 H new ATOM 755 N LYS A 48 2.860 6.918 9.392 1.00 10.47 N ATOM 756 CA LYS A 48 2.681 7.778 8.174 1.00 8.82 C ATOM 757 C LYS A 48 1.763 7.249 7.109 1.00 7.68 C ATOM 758 O LYS A 48 1.888 6.133 6.613 1.00 6.47 O ATOM 759 CB LYS A 48 4.083 8.082 7.614 1.00 9.74 C ATOM 760 CG LYS A 48 5.100 8.609 8.668 1.00 14.14 C ATOM 761 CD LYS A 48 6.411 8.784 7.848 1.00 16.32 C ATOM 762 CE LYS A 48 7.640 9.221 8.628 1.00 20.04 C ATOM 763 NZ LYS A 48 8.336 8.118 9.233 1.00 23.92 N ATOM 0 H LYS A 48 3.431 6.097 9.191 1.00 10.47 H new ATOM 0 HA LYS A 48 2.162 8.680 8.498 1.00 8.82 H new ATOM 0 HB2 LYS A 48 4.484 7.175 7.163 1.00 9.74 H new ATOM 0 HB3 LYS A 48 3.990 8.820 6.817 1.00 9.74 H new ATOM 0 HG2 LYS A 48 4.772 9.551 9.107 1.00 14.14 H new ATOM 0 HG3 LYS A 48 5.230 7.903 9.488 1.00 14.14 H new ATOM 0 HD2 LYS A 48 6.636 7.837 7.357 1.00 16.32 H new ATOM 0 HD3 LYS A 48 6.227 9.516 7.061 1.00 16.32 H new ATOM 0 HE2 LYS A 48 8.319 9.751 7.960 1.00 20.04 H new ATOM 0 HE3 LYS A 48 7.341 9.926 9.404 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 9.165 8.473 9.752 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 7.700 7.626 9.892 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 8.648 7.457 8.493 1.00 23.92 H new ATOM 777 N GLN A 49 0.833 8.097 6.726 1.00 8.89 N ATOM 778 CA GLN A 49 0.054 7.810 5.523 1.00 7.18 C ATOM 779 C GLN A 49 0.769 8.110 4.216 1.00 8.23 C ATOM 780 O GLN A 49 1.069 9.279 3.951 1.00 9.70 O ATOM 781 CB GLN A 49 -1.339 8.525 5.557 1.00 11.67 C ATOM 782 CG GLN A 49 -2.287 8.108 4.432 1.00 15.82 C ATOM 783 CD GLN A 49 -3.709 8.641 4.506 1.00 20.21 C ATOM 784 OE1 GLN A 49 -4.458 8.395 5.471 1.00 23.23 O ATOM 785 NE2 GLN A 49 -4.104 9.346 3.443 1.00 20.67 N ATOM 0 H GLN A 49 0.596 8.965 7.206 1.00 8.89 H new ATOM 0 HA GLN A 49 -0.091 6.730 5.542 1.00 7.18 H new ATOM 0 HB2 GLN A 49 -1.817 8.319 6.515 1.00 11.67 H new ATOM 0 HB3 GLN A 49 -1.183 9.602 5.504 1.00 11.67 H new ATOM 0 HG2 GLN A 49 -1.853 8.427 3.485 1.00 15.82 H new ATOM 0 HG3 GLN A 49 -2.332 7.019 4.411 1.00 15.82 H new ATOM 0 HE21 GLN A 49 -3.454 9.521 2.677 1.00 20.67 H new ATOM 0 HE22 GLN A 49 -5.056 9.709 3.397 1.00 20.67 H new ATOM 794 N LEU A 50 0.921 7.146 3.369 1.00 6.51 N ATOM 795 CA LEU A 50 1.794 7.181 2.204 1.00 7.41 C ATOM 796 C LEU A 50 1.088 7.770 0.919 1.00 8.27 C ATOM 797 O LEU A 50 0.070 7.305 0.399 1.00 8.34 O ATOM 798 CB LEU A 50 2.335 5.763 1.877 1.00 7.13 C ATOM 799 CG LEU A 50 2.810 4.931 3.101 1.00 7.53 C ATOM 800 CD1 LEU A 50 3.110 3.503 2.699 1.00 8.14 C ATOM 801 CD2 LEU A 50 4.118 5.505 3.710 1.00 9.11 C ATOM 0 H LEU A 50 0.422 6.261 3.460 1.00 6.51 H new ATOM 0 HA LEU A 50 2.616 7.846 2.468 1.00 7.41 H new ATOM 0 HB2 LEU A 50 1.554 5.205 1.361 1.00 7.13 H new ATOM 0 HB3 LEU A 50 3.168 5.862 1.181 1.00 7.13 H new ATOM 0 HG LEU A 50 2.000 4.973 3.829 1.00 7.53 H new ATOM 0 HD11 LEU A 50 3.441 2.941 3.572 1.00 8.14 H new ATOM 0 HD12 LEU A 50 2.210 3.043 2.291 1.00 8.14 H new ATOM 0 HD13 LEU A 50 3.896 3.495 1.944 1.00 8.14 H new ATOM 0 HD21 LEU A 50 4.419 4.897 4.563 1.00 9.11 H new ATOM 0 HD22 LEU A 50 4.907 5.490 2.958 1.00 9.11 H new ATOM 0 HD23 LEU A 50 3.948 6.531 4.037 1.00 9.11 H new ATOM 813 N GLU A 51 1.679 8.901 0.470 1.00 9.43 N ATOM 814 CA GLU A 51 1.261 9.597 -0.702 1.00 11.90 C ATOM 815 C GLU A 51 1.558 8.874 -2.004 1.00 11.49 C ATOM 816 O GLU A 51 2.667 8.324 -2.184 1.00 9.88 O ATOM 817 CB GLU A 51 1.807 11.026 -0.767 1.00 16.56 C ATOM 818 CG GLU A 51 1.100 11.897 -1.745 1.00 26.06 C ATOM 819 CD GLU A 51 1.627 13.332 -1.635 1.00 29.86 C ATOM 820 OE1 GLU A 51 2.681 13.620 -2.179 1.00 33.44 O ATOM 821 OE2 GLU A 51 0.999 14.154 -0.928 1.00 32.13 O ATOM 0 H GLU A 51 2.471 9.338 0.942 1.00 9.43 H new ATOM 0 HA GLU A 51 0.176 9.637 -0.602 1.00 11.90 H new ATOM 0 HB2 GLU A 51 1.737 11.477 0.223 1.00 16.56 H new ATOM 0 HB3 GLU A 51 2.865 10.989 -1.027 1.00 16.56 H new ATOM 0 HG2 GLU A 51 1.251 11.521 -2.757 1.00 26.06 H new ATOM 0 HG3 GLU A 51 0.027 11.878 -1.554 1.00 26.06 H new ATOM 828 N ASP A 52 0.574 8.846 -2.926 1.00 12.71 N ATOM 829 CA ASP A 52 0.455 8.090 -4.139 1.00 16.56 C ATOM 830 C ASP A 52 1.667 8.146 -5.082 1.00 15.83 C ATOM 831 O ASP A 52 2.100 7.089 -5.520 1.00 17.21 O ATOM 832 CB ASP A 52 -0.837 8.474 -4.902 1.00 21.05 C ATOM 833 CG ASP A 52 -2.054 8.340 -4.081 1.00 25.12 C ATOM 834 OD1 ASP A 52 -2.334 9.293 -3.294 1.00 28.37 O ATOM 835 OD2 ASP A 52 -2.818 7.327 -4.229 1.00 25.82 O ATOM 0 H ASP A 52 -0.248 9.436 -2.798 1.00 12.71 H new ATOM 0 HA ASP A 52 0.407 7.053 -3.806 1.00 16.56 H new ATOM 0 HB2 ASP A 52 -0.753 9.503 -5.252 1.00 21.05 H new ATOM 0 HB3 ASP A 52 -0.931 7.843 -5.786 1.00 21.05 H new ATOM 840 N GLY A 53 2.254 9.334 -5.360 1.00 15.00 N ATOM 841 CA GLY A 53 3.294 9.506 -6.398 1.00 11.77 C ATOM 842 C GLY A 53 4.748 9.324 -5.899 1.00 11.10 C ATOM 843 O GLY A 53 5.700 9.571 -6.628 1.00 11.25 O ATOM 0 H GLY A 53 2.019 10.198 -4.871 1.00 15.00 H new ATOM 0 HA2 GLY A 53 3.108 8.791 -7.200 1.00 11.77 H new ATOM 0 HA3 GLY A 53 3.195 10.502 -6.829 1.00 11.77 H new ATOM 847 N ARG A 54 4.913 8.963 -4.631 1.00 8.53 N ATOM 848 CA ARG A 54 6.173 8.777 -3.986 1.00 9.05 C ATOM 849 C ARG A 54 6.514 7.326 -3.881 1.00 8.96 C ATOM 850 O ARG A 54 5.629 6.479 -4.015 1.00 11.60 O ATOM 851 CB ARG A 54 6.153 9.322 -2.522 1.00 7.97 C ATOM 852 CG ARG A 54 5.569 10.694 -2.435 1.00 9.62 C ATOM 853 CD ARG A 54 5.711 11.295 -1.020 1.00 12.20 C ATOM 854 NE ARG A 54 5.009 12.569 -0.972 1.00 18.23 N ATOM 855 CZ ARG A 54 5.400 13.705 -0.378 1.00 22.08 C ATOM 856 NH1 ARG A 54 6.325 13.814 0.552 1.00 25.50 N ATOM 857 NH2 ARG A 54 4.605 14.775 -0.610 1.00 23.38 N ATOM 0 H ARG A 54 4.123 8.788 -4.010 1.00 8.53 H new ATOM 0 HA ARG A 54 6.902 9.314 -4.593 1.00 9.05 H new ATOM 0 HB2 ARG A 54 5.577 8.644 -1.892 1.00 7.97 H new ATOM 0 HB3 ARG A 54 7.169 9.337 -2.128 1.00 7.97 H new ATOM 0 HG2 ARG A 54 6.063 11.345 -3.156 1.00 9.62 H new ATOM 0 HG3 ARG A 54 4.515 10.657 -2.709 1.00 9.62 H new ATOM 0 HD2 ARG A 54 5.300 10.611 -0.278 1.00 12.20 H new ATOM 0 HD3 ARG A 54 6.764 11.436 -0.775 1.00 12.20 H new ATOM 0 HE ARG A 54 4.108 12.601 -1.449 1.00 18.23 H new ATOM 0 HH11 ARG A 54 6.816 12.983 0.882 1.00 25.50 H new ATOM 0 HH12 ARG A 54 6.550 14.729 0.942 1.00 25.50 H new ATOM 0 HH21 ARG A 54 3.779 14.678 -1.200 1.00 23.38 H new ATOM 0 HH22 ARG A 54 4.832 15.679 -0.195 1.00 23.38 H new ATOM 871 N THR A 55 7.839 6.997 -3.742 1.00 9.05 N ATOM 872 CA THR A 55 8.308 5.610 -3.839 1.00 9.03 C ATOM 873 C THR A 55 8.635 4.867 -2.501 1.00 8.15 C ATOM 874 O THR A 55 8.659 5.446 -1.369 1.00 5.91 O ATOM 875 CB THR A 55 9.446 5.391 -4.872 1.00 11.15 C ATOM 876 OG1 THR A 55 10.672 5.914 -4.323 1.00 11.95 O ATOM 877 CG2 THR A 55 9.024 6.044 -6.189 1.00 11.71 C ATOM 0 H THR A 55 8.577 7.678 -3.565 1.00 9.05 H new ATOM 0 HA THR A 55 7.402 5.131 -4.211 1.00 9.03 H new ATOM 0 HB THR A 55 9.626 4.337 -5.082 1.00 11.15 H new ATOM 0 HG1 THR A 55 10.634 6.893 -4.311 1.00 11.95 H new ATOM 0 HG21 THR A 55 9.809 5.904 -6.933 1.00 11.71 H new ATOM 0 HG22 THR A 55 8.101 5.584 -6.544 1.00 11.71 H new ATOM 0 HG23 THR A 55 8.861 7.110 -6.031 1.00 11.71 H new ATOM 885 N LEU A 56 8.820 3.522 -2.622 1.00 6.91 N ATOM 886 CA LEU A 56 9.187 2.708 -1.463 1.00 8.29 C ATOM 887 C LEU A 56 10.479 3.017 -0.765 1.00 8.05 C ATOM 888 O LEU A 56 10.566 3.062 0.469 1.00 10.17 O ATOM 889 CB LEU A 56 9.181 1.162 -1.864 1.00 6.60 C ATOM 890 CG LEU A 56 7.851 0.417 -1.947 1.00 7.73 C ATOM 891 CD1 LEU A 56 7.050 0.755 -3.173 1.00 9.85 C ATOM 892 CD2 LEU A 56 8.092 -1.107 -1.958 1.00 8.64 C ATOM 0 H LEU A 56 8.720 3.003 -3.495 1.00 6.91 H new ATOM 0 HA LEU A 56 8.421 2.968 -0.733 1.00 8.29 H new ATOM 0 HB2 LEU A 56 9.667 1.074 -2.836 1.00 6.60 H new ATOM 0 HB3 LEU A 56 9.808 0.635 -1.145 1.00 6.60 H new ATOM 0 HG LEU A 56 7.286 0.731 -1.069 1.00 7.73 H new ATOM 0 HD11 LEU A 56 6.118 0.190 -3.166 1.00 9.85 H new ATOM 0 HD12 LEU A 56 6.827 1.822 -3.179 1.00 9.85 H new ATOM 0 HD13 LEU A 56 7.623 0.499 -4.064 1.00 9.85 H new ATOM 0 HD21 LEU A 56 7.135 -1.626 -2.017 1.00 8.64 H new ATOM 0 HD22 LEU A 56 8.703 -1.372 -2.821 1.00 8.64 H new ATOM 0 HD23 LEU A 56 8.608 -1.400 -1.044 1.00 8.64 H new ATOM 904 N SER A 57 11.504 3.280 -1.612 1.00 8.92 N ATOM 905 CA SER A 57 12.747 3.861 -1.093 1.00 9.00 C ATOM 906 C SER A 57 12.700 5.162 -0.311 1.00 9.44 C ATOM 907 O SER A 57 13.309 5.321 0.721 1.00 10.91 O ATOM 908 CB SER A 57 13.896 3.996 -2.079 1.00 10.32 C ATOM 909 OG SER A 57 13.592 4.965 -3.064 1.00 13.59 O ATOM 0 H SER A 57 11.491 3.105 -2.617 1.00 8.92 H new ATOM 0 HA SER A 57 12.926 3.057 -0.379 1.00 9.00 H new ATOM 0 HB2 SER A 57 14.806 4.280 -1.550 1.00 10.32 H new ATOM 0 HB3 SER A 57 14.090 3.034 -2.554 1.00 10.32 H new ATOM 0 HG SER A 57 14.342 5.041 -3.690 1.00 13.59 H new ATOM 915 N ASP A 58 11.877 6.143 -0.772 1.00 9.11 N ATOM 916 CA ASP A 58 11.645 7.425 -0.171 1.00 7.91 C ATOM 917 C ASP A 58 11.049 7.358 1.232 1.00 9.12 C ATOM 918 O ASP A 58 11.184 8.226 2.091 1.00 8.61 O ATOM 919 CB ASP A 58 10.618 8.229 -0.955 1.00 8.41 C ATOM 920 CG ASP A 58 10.970 8.606 -2.379 1.00 11.50 C ATOM 921 OD1 ASP A 58 12.083 9.215 -2.479 1.00 10.05 O ATOM 922 OD2 ASP A 58 10.311 8.261 -3.345 1.00 11.70 O ATOM 0 H ASP A 58 11.338 6.022 -1.629 1.00 9.11 H new ATOM 0 HA ASP A 58 12.638 7.874 -0.155 1.00 7.91 H new ATOM 0 HB2 ASP A 58 9.689 7.659 -0.977 1.00 8.41 H new ATOM 0 HB3 ASP A 58 10.416 9.147 -0.403 1.00 8.41 H new ATOM 927 N TYR A 59 10.270 6.282 1.410 1.00 7.97 N ATOM 928 CA TYR A 59 9.501 6.084 2.606 1.00 8.45 C ATOM 929 C TYR A 59 10.272 5.146 3.594 1.00 10.98 C ATOM 930 O TYR A 59 9.749 4.887 4.654 1.00 12.95 O ATOM 931 CB TYR A 59 8.052 5.551 2.333 1.00 7.94 C ATOM 932 CG TYR A 59 7.100 6.670 2.130 1.00 6.91 C ATOM 933 CD1 TYR A 59 6.860 7.603 3.160 1.00 4.59 C ATOM 934 CD2 TYR A 59 6.437 6.820 0.923 1.00 6.98 C ATOM 935 CE1 TYR A 59 5.998 8.680 3.002 1.00 5.39 C ATOM 936 CE2 TYR A 59 5.433 7.759 0.786 1.00 6.52 C ATOM 937 CZ TYR A 59 5.243 8.724 1.879 1.00 6.76 C ATOM 938 OH TYR A 59 4.286 9.751 1.781 1.00 7.63 O ATOM 0 H TYR A 59 10.168 5.537 0.720 1.00 7.97 H new ATOM 0 HA TYR A 59 9.374 7.064 3.066 1.00 8.45 H new ATOM 0 HB2 TYR A 59 8.057 4.910 1.452 1.00 7.94 H new ATOM 0 HB3 TYR A 59 7.723 4.937 3.172 1.00 7.94 H new ATOM 0 HD1 TYR A 59 7.365 7.475 4.106 1.00 4.59 H new ATOM 0 HD2 TYR A 59 6.707 6.198 0.082 1.00 6.98 H new ATOM 0 HE1 TYR A 59 5.932 9.456 3.750 1.00 5.39 H new ATOM 0 HE2 TYR A 59 4.808 7.783 -0.095 1.00 6.52 H new ATOM 0 HH TYR A 59 4.734 10.621 1.827 1.00 7.63 H new ATOM 948 N ASN A 60 11.497 4.573 3.182 1.00 12.38 N ATOM 949 CA ASN A 60 12.315 3.616 3.944 1.00 13.94 C ATOM 950 C ASN A 60 11.611 2.283 4.083 1.00 14.16 C ATOM 951 O ASN A 60 11.645 1.632 5.109 1.00 14.26 O ATOM 952 CB ASN A 60 12.738 4.177 5.317 1.00 19.23 C ATOM 953 CG ASN A 60 13.535 5.472 5.138 1.00 22.65 C ATOM 954 OD1 ASN A 60 14.298 5.582 4.198 1.00 25.45 O ATOM 955 ND2 ASN A 60 13.386 6.474 5.965 1.00 24.09 N ATOM 0 H ASN A 60 11.914 4.800 2.279 1.00 12.38 H new ATOM 0 HA ASN A 60 13.230 3.452 3.375 1.00 13.94 H new ATOM 0 HB2 ASN A 60 11.855 4.366 5.928 1.00 19.23 H new ATOM 0 HB3 ASN A 60 13.341 3.441 5.848 1.00 19.23 H new ATOM 0 HD21 ASN A 60 13.908 7.338 5.818 1.00 24.09 H new ATOM 0 HD22 ASN A 60 12.748 6.391 6.757 1.00 24.09 H new ATOM 962 N ILE A 61 10.966 1.823 2.977 1.00 11.08 N ATOM 963 CA ILE A 61 10.344 0.522 2.974 1.00 11.78 C ATOM 964 C ILE A 61 11.441 -0.477 2.556 1.00 13.74 C ATOM 965 O ILE A 61 12.270 -0.172 1.730 1.00 14.60 O ATOM 966 CB ILE A 61 8.991 0.397 2.140 1.00 11.80 C ATOM 967 CG1 ILE A 61 7.975 1.418 2.663 1.00 11.56 C ATOM 968 CG2 ILE A 61 8.494 -1.054 2.016 1.00 13.29 C ATOM 969 CD1 ILE A 61 6.759 1.541 1.699 1.00 11.42 C ATOM 0 H ILE A 61 10.878 2.342 2.103 1.00 11.08 H new ATOM 0 HA ILE A 61 9.972 0.300 3.974 1.00 11.78 H new ATOM 0 HB ILE A 61 9.174 0.661 1.098 1.00 11.80 H new ATOM 0 HG12 ILE A 61 7.630 1.118 3.653 1.00 11.56 H new ATOM 0 HG13 ILE A 61 8.455 2.390 2.774 1.00 11.56 H new ATOM 0 HG21 ILE A 61 7.570 -1.074 1.438 1.00 13.29 H new ATOM 0 HG22 ILE A 61 9.250 -1.656 1.512 1.00 13.29 H new ATOM 0 HG23 ILE A 61 8.309 -1.461 3.010 1.00 13.29 H new ATOM 0 HD11 ILE A 61 6.054 2.272 2.094 1.00 11.42 H new ATOM 0 HD12 ILE A 61 7.104 1.864 0.717 1.00 11.42 H new ATOM 0 HD13 ILE A 61 6.266 0.573 1.610 1.00 11.42 H new ATOM 981 N GLN A 62 11.449 -1.615 3.244 1.00 13.97 N ATOM 982 CA GLN A 62 12.400 -2.623 3.182 1.00 15.52 C ATOM 983 C GLN A 62 11.805 -4.028 2.962 1.00 13.94 C ATOM 984 O GLN A 62 10.626 -4.282 3.259 1.00 12.15 O ATOM 985 CB GLN A 62 13.318 -2.634 4.399 1.00 19.53 C ATOM 986 CG GLN A 62 12.662 -2.534 5.792 1.00 26.38 C ATOM 987 CD GLN A 62 13.677 -2.463 6.958 1.00 30.61 C ATOM 988 OE1 GLN A 62 14.553 -1.580 6.912 1.00 33.23 O ATOM 989 NE2 GLN A 62 13.607 -3.349 7.950 1.00 32.71 N ATOM 0 H GLN A 62 10.706 -1.836 3.907 1.00 13.97 H new ATOM 0 HA GLN A 62 12.992 -2.381 2.299 1.00 15.52 H new ATOM 0 HB2 GLN A 62 13.904 -3.553 4.369 1.00 19.53 H new ATOM 0 HB3 GLN A 62 14.019 -1.806 4.298 1.00 19.53 H new ATOM 0 HG2 GLN A 62 12.027 -1.649 5.821 1.00 26.38 H new ATOM 0 HG3 GLN A 62 12.013 -3.397 5.940 1.00 26.38 H new ATOM 0 HE21 GLN A 62 12.873 -4.057 7.950 1.00 32.71 H new ATOM 0 HE22 GLN A 62 14.287 -3.319 8.709 1.00 32.71 H new ATOM 998 N LYS A 63 12.633 -4.999 2.446 1.00 11.73 N ATOM 999 CA LYS A 63 12.183 -6.358 2.132 1.00 11.97 C ATOM 1000 C LYS A 63 11.376 -7.039 3.193 1.00 10.41 C ATOM 1001 O LYS A 63 11.738 -7.078 4.315 1.00 9.59 O ATOM 1002 CB LYS A 63 13.482 -7.199 1.879 1.00 13.73 C ATOM 1003 CG LYS A 63 13.207 -8.603 1.347 1.00 16.98 C ATOM 1004 CD LYS A 63 14.523 -9.273 1.010 1.00 20.19 C ATOM 1005 CE LYS A 63 14.336 -10.686 0.418 1.00 23.42 C ATOM 1006 NZ LYS A 63 15.602 -11.222 -0.100 1.00 25.97 N ATOM 0 H LYS A 63 13.620 -4.839 2.246 1.00 11.73 H new ATOM 0 HA LYS A 63 11.513 -6.286 1.276 1.00 11.97 H new ATOM 0 HB2 LYS A 63 14.116 -6.668 1.169 1.00 13.73 H new ATOM 0 HB3 LYS A 63 14.042 -7.276 2.811 1.00 13.73 H new ATOM 0 HG2 LYS A 63 12.667 -9.188 2.092 1.00 16.98 H new ATOM 0 HG3 LYS A 63 12.574 -8.552 0.461 1.00 16.98 H new ATOM 0 HD2 LYS A 63 15.069 -8.654 0.298 1.00 20.19 H new ATOM 0 HD3 LYS A 63 15.134 -9.338 1.910 1.00 20.19 H new ATOM 0 HE2 LYS A 63 13.943 -11.354 1.184 1.00 23.42 H new ATOM 0 HE3 LYS A 63 13.599 -10.652 -0.384 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 15.443 -12.172 -0.491 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 15.964 -10.596 -0.848 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 16.297 -11.277 0.672 1.00 25.97 H new ATOM 1020 N GLU A 64 10.254 -7.567 2.755 1.00 10.04 N ATOM 1021 CA GLU A 64 9.288 -8.266 3.600 1.00 10.94 C ATOM 1022 C GLU A 64 8.616 -7.492 4.735 1.00 9.74 C ATOM 1023 O GLU A 64 8.171 -8.058 5.768 1.00 9.42 O ATOM 1024 CB GLU A 64 9.861 -9.677 3.998 1.00 18.31 C ATOM 1025 CG GLU A 64 10.297 -10.494 2.808 1.00 24.16 C ATOM 1026 CD GLU A 64 10.736 -11.868 3.249 1.00 29.00 C ATOM 1027 OE1 GLU A 64 10.911 -12.163 4.460 1.00 32.61 O ATOM 1028 OE2 GLU A 64 10.920 -12.686 2.320 1.00 31.72 O ATOM 0 H GLU A 64 9.973 -7.525 1.775 1.00 10.04 H new ATOM 0 HA GLU A 64 8.407 -8.398 2.973 1.00 10.94 H new ATOM 0 HB2 GLU A 64 10.709 -9.542 4.669 1.00 18.31 H new ATOM 0 HB3 GLU A 64 9.101 -10.229 4.551 1.00 18.31 H new ATOM 0 HG2 GLU A 64 9.476 -10.578 2.096 1.00 24.16 H new ATOM 0 HG3 GLU A 64 11.116 -9.991 2.293 1.00 24.16 H new ATOM 1035 N SER A 65 8.525 -6.155 4.572 1.00 6.85 N ATOM 1036 CA SER A 65 7.658 -5.269 5.400 1.00 6.90 C ATOM 1037 C SER A 65 6.212 -5.553 5.374 1.00 4.72 C ATOM 1038 O SER A 65 5.600 -5.887 4.344 1.00 3.91 O ATOM 1039 CB SER A 65 7.940 -3.843 4.935 1.00 7.28 C ATOM 1040 OG SER A 65 9.229 -3.479 5.326 1.00 10.56 O ATOM 0 H SER A 65 9.052 -5.650 3.859 1.00 6.85 H new ATOM 0 HA SER A 65 7.914 -5.444 6.445 1.00 6.90 H new ATOM 0 HB2 SER A 65 7.843 -3.775 3.851 1.00 7.28 H new ATOM 0 HB3 SER A 65 7.210 -3.157 5.364 1.00 7.28 H new ATOM 0 HG SER A 65 9.869 -3.745 4.633 1.00 10.56 H new ATOM 1046 N THR A 66 5.583 -5.255 6.487 1.00 4.48 N ATOM 1047 CA THR A 66 4.121 -5.246 6.599 1.00 3.80 C ATOM 1048 C THR A 66 3.706 -3.822 6.460 1.00 4.60 C ATOM 1049 O THR A 66 4.269 -2.935 7.103 1.00 5.33 O ATOM 1050 CB THR A 66 3.665 -5.712 7.931 1.00 2.85 C ATOM 1051 OG1 THR A 66 4.057 -7.084 8.089 1.00 2.15 O ATOM 1052 CG2 THR A 66 2.178 -5.655 8.164 1.00 3.40 C ATOM 0 H THR A 66 6.063 -5.009 7.352 1.00 4.48 H new ATOM 0 HA THR A 66 3.695 -5.905 5.843 1.00 3.80 H new ATOM 0 HB THR A 66 4.124 -5.030 8.647 1.00 2.85 H new ATOM 0 HG1 THR A 66 3.765 -7.409 8.966 1.00 2.15 H new ATOM 0 HG21 THR A 66 1.953 -6.018 9.167 1.00 3.40 H new ATOM 0 HG22 THR A 66 1.833 -4.626 8.064 1.00 3.40 H new ATOM 0 HG23 THR A 66 1.670 -6.280 7.430 1.00 3.40 H new ATOM 1060 N LEU A 67 2.663 -3.515 5.623 1.00 4.17 N ATOM 1061 CA LEU A 67 2.167 -2.134 5.498 1.00 3.85 C ATOM 1062 C LEU A 67 0.752 -2.306 5.877 1.00 3.80 C ATOM 1063 O LEU A 67 0.092 -3.242 5.467 1.00 5.54 O ATOM 1064 CB LEU A 67 2.274 -1.662 4.051 1.00 7.18 C ATOM 1065 CG LEU A 67 3.593 -1.907 3.342 1.00 9.67 C ATOM 1066 CD1 LEU A 67 3.626 -1.318 1.875 1.00 8.12 C ATOM 1067 CD2 LEU A 67 4.623 -1.176 4.143 1.00 11.66 C ATOM 0 H LEU A 67 2.171 -4.197 5.046 1.00 4.17 H new ATOM 0 HA LEU A 67 2.710 -1.401 6.095 1.00 3.85 H new ATOM 0 HB2 LEU A 67 1.485 -2.148 3.477 1.00 7.18 H new ATOM 0 HB3 LEU A 67 2.071 -0.591 4.028 1.00 7.18 H new ATOM 0 HG LEU A 67 3.761 -2.981 3.263 1.00 9.67 H new ATOM 0 HD11 LEU A 67 4.595 -1.526 1.421 1.00 8.12 H new ATOM 0 HD12 LEU A 67 2.840 -1.781 1.279 1.00 8.12 H new ATOM 0 HD13 LEU A 67 3.466 -0.240 1.912 1.00 8.12 H new ATOM 0 HD21 LEU A 67 5.603 -1.311 3.685 1.00 11.66 H new ATOM 0 HD22 LEU A 67 4.378 -0.114 4.169 1.00 11.66 H new ATOM 0 HD23 LEU A 67 4.640 -1.569 5.159 1.00 11.66 H new ATOM 1079 N HIS A 68 0.140 -1.355 6.627 1.00 2.94 N ATOM 1080 CA HIS A 68 -1.293 -1.473 6.881 1.00 4.17 C ATOM 1081 C HIS A 68 -2.152 -0.783 5.852 1.00 5.32 C ATOM 1082 O HIS A 68 -1.817 0.258 5.344 1.00 7.70 O ATOM 1083 CB HIS A 68 -1.662 -0.750 8.170 1.00 5.57 C ATOM 1084 CG HIS A 68 -0.658 -1.009 9.302 1.00 9.95 C ATOM 1085 ND1 HIS A 68 0.569 -0.375 9.482 1.00 13.74 N ATOM 1086 CD2 HIS A 68 -0.616 -2.085 10.152 1.00 12.79 C ATOM 1087 CE1 HIS A 68 1.272 -1.122 10.381 1.00 14.75 C ATOM 1088 NE2 HIS A 68 0.599 -2.167 10.812 1.00 16.30 N ATOM 0 H HIS A 68 0.598 -0.543 7.041 1.00 2.94 H new ATOM 0 HA HIS A 68 -1.473 -2.548 6.892 1.00 4.17 H new ATOM 0 HB2 HIS A 68 -1.718 0.321 7.978 1.00 5.57 H new ATOM 0 HB3 HIS A 68 -2.654 -1.069 8.490 1.00 5.57 H new ATOM 0 HD1 HIS A 68 0.882 0.483 9.028 1.00 13.74 H new ATOM 0 HD2 HIS A 68 -1.430 -2.782 10.290 1.00 12.79 H new ATOM 0 HE1 HIS A 68 2.274 -0.881 10.704 1.00 14.75 H new ATOM 1096 N LEU A 69 -3.307 -1.452 5.505 1.00 5.29 N ATOM 1097 CA LEU A 69 -4.179 -1.076 4.430 1.00 3.97 C ATOM 1098 C LEU A 69 -5.451 -0.818 5.157 1.00 5.07 C ATOM 1099 O LEU A 69 -6.046 -1.620 5.947 1.00 4.34 O ATOM 1100 CB LEU A 69 -4.330 -2.361 3.478 1.00 6.08 C ATOM 1101 CG LEU A 69 -5.571 -2.438 2.543 1.00 7.37 C ATOM 1102 CD1 LEU A 69 -5.430 -1.405 1.466 1.00 6.87 C ATOM 1103 CD2 LEU A 69 -5.712 -3.728 1.766 1.00 9.96 C ATOM 0 H LEU A 69 -3.627 -2.282 6.004 1.00 5.29 H new ATOM 0 HA LEU A 69 -3.856 -0.234 3.818 1.00 3.97 H new ATOM 0 HB2 LEU A 69 -3.438 -2.420 2.854 1.00 6.08 H new ATOM 0 HB3 LEU A 69 -4.335 -3.247 4.112 1.00 6.08 H new ATOM 0 HG LEU A 69 -6.421 -2.316 3.215 1.00 7.37 H new ATOM 0 HD11 LEU A 69 -6.295 -1.449 0.804 1.00 6.87 H new ATOM 0 HD12 LEU A 69 -5.369 -0.415 1.917 1.00 6.87 H new ATOM 0 HD13 LEU A 69 -4.524 -1.599 0.893 1.00 6.87 H new ATOM 0 HD21 LEU A 69 -6.607 -3.683 1.145 1.00 9.96 H new ATOM 0 HD22 LEU A 69 -4.837 -3.868 1.132 1.00 9.96 H new ATOM 0 HD23 LEU A 69 -5.795 -4.564 2.461 1.00 9.96 H new ATOM 1115 N VAL A 70 -5.908 0.476 5.104 1.00 4.29 N ATOM 1116 CA VAL A 70 -7.219 0.932 5.615 1.00 6.26 C ATOM 1117 C VAL A 70 -8.089 1.104 4.400 1.00 9.22 C ATOM 1118 O VAL A 70 -7.638 1.598 3.375 1.00 9.36 O ATOM 1119 CB VAL A 70 -7.114 2.217 6.467 1.00 8.69 C ATOM 1120 CG1 VAL A 70 -8.534 2.799 6.698 1.00 9.76 C ATOM 1121 CG2 VAL A 70 -6.366 1.914 7.750 1.00 8.54 C ATOM 0 H VAL A 70 -5.357 1.232 4.696 1.00 4.29 H new ATOM 0 HA VAL A 70 -7.649 0.204 6.303 1.00 6.26 H new ATOM 0 HB VAL A 70 -6.541 2.985 5.947 1.00 8.69 H new ATOM 0 HG11 VAL A 70 -8.462 3.706 7.299 1.00 9.76 H new ATOM 0 HG12 VAL A 70 -8.991 3.036 5.737 1.00 9.76 H new ATOM 0 HG13 VAL A 70 -9.147 2.065 7.220 1.00 9.76 H new ATOM 0 HG21 VAL A 70 -6.292 2.820 8.351 1.00 8.54 H new ATOM 0 HG22 VAL A 70 -6.902 1.149 8.312 1.00 8.54 H new ATOM 0 HG23 VAL A 70 -5.365 1.554 7.511 1.00 8.54 H new ATOM 1131 N LEU A 71 -9.385 0.647 4.468 1.00 12.71 N ATOM 1132 CA LEU A 71 -10.233 0.934 3.356 1.00 16.06 C ATOM 1133 C LEU A 71 -11.290 1.974 3.659 1.00 18.09 C ATOM 1134 O LEU A 71 -12.085 1.825 4.613 1.00 19.26 O ATOM 1135 CB LEU A 71 -10.950 -0.341 3.022 1.00 17.10 C ATOM 1136 CG LEU A 71 -10.011 -1.468 2.537 1.00 19.37 C ATOM 1137 CD1 LEU A 71 -10.799 -2.703 2.248 1.00 17.51 C ATOM 1138 CD2 LEU A 71 -9.059 -1.128 1.336 1.00 19.57 C ATOM 0 H LEU A 71 -9.801 0.122 5.237 1.00 12.71 H new ATOM 0 HA LEU A 71 -9.612 1.322 2.549 1.00 16.06 H new ATOM 0 HB2 LEU A 71 -11.492 -0.685 3.903 1.00 17.10 H new ATOM 0 HB3 LEU A 71 -11.692 -0.140 2.249 1.00 17.10 H new ATOM 0 HG LEU A 71 -9.326 -1.622 3.371 1.00 19.37 H new ATOM 0 HD11 LEU A 71 -10.128 -3.491 1.907 1.00 17.51 H new ATOM 0 HD12 LEU A 71 -11.310 -3.029 3.154 1.00 17.51 H new ATOM 0 HD13 LEU A 71 -11.535 -2.492 1.472 1.00 17.51 H new ATOM 0 HD21 LEU A 71 -8.453 -2.001 1.093 1.00 19.57 H new ATOM 0 HD22 LEU A 71 -9.655 -0.847 0.468 1.00 19.57 H new ATOM 0 HD23 LEU A 71 -8.407 -0.299 1.612 1.00 19.57 H new ATOM 1150 N ARG A 72 -11.353 3.044 2.833 1.00 21.47 N ATOM 1151 CA ARG A 72 -12.288 4.119 3.099 1.00 25.83 C ATOM 1152 C ARG A 72 -13.689 3.625 2.707 1.00 27.74 C ATOM 1153 O ARG A 72 -13.865 2.866 1.685 1.00 30.65 O ATOM 1154 CB ARG A 72 -11.892 5.311 2.179 1.00 28.49 C ATOM 1155 CG ARG A 72 -12.808 6.498 2.452 1.00 31.79 C ATOM 1156 CD ARG A 72 -12.189 7.820 1.934 1.00 34.05 C ATOM 1157 NE ARG A 72 -12.963 8.943 2.512 1.00 35.08 N ATOM 1158 CZ ARG A 72 -13.013 10.217 2.110 1.00 34.67 C ATOM 1159 NH1 ARG A 72 -12.344 10.657 1.040 1.00 34.97 N ATOM 1160 NH2 ARG A 72 -13.893 11.059 2.685 1.00 35.02 N ATOM 0 H ARG A 72 -10.776 3.169 2.001 1.00 21.47 H new ATOM 0 HA ARG A 72 -12.275 4.422 4.146 1.00 25.83 H new ATOM 0 HB2 ARG A 72 -10.854 5.592 2.358 1.00 28.49 H new ATOM 0 HB3 ARG A 72 -11.966 5.015 1.132 1.00 28.49 H new ATOM 0 HG2 ARG A 72 -13.773 6.333 1.972 1.00 31.79 H new ATOM 0 HG3 ARG A 72 -12.995 6.577 3.523 1.00 31.79 H new ATOM 0 HD2 ARG A 72 -11.141 7.890 2.224 1.00 34.05 H new ATOM 0 HD3 ARG A 72 -12.221 7.855 0.845 1.00 34.05 H new ATOM 0 HE ARG A 72 -13.534 8.714 3.325 1.00 35.08 H new ATOM 0 HH11 ARG A 72 -11.769 10.012 0.497 1.00 34.97 H new ATOM 0 HH12 ARG A 72 -12.408 11.637 0.766 1.00 34.97 H new ATOM 0 HH21 ARG A 72 -14.514 10.723 3.421 1.00 35.02 H new ATOM 0 HH22 ARG A 72 -13.938 12.033 2.385 1.00 35.02 H new ATOM 1174 N LEU A 73 -14.710 4.057 3.458 1.00 28.93 N ATOM 1175 CA LEU A 73 -16.035 3.634 3.155 1.00 30.76 C ATOM 1176 C LEU A 73 -16.911 4.915 2.968 1.00 32.18 C ATOM 1177 O LEU A 73 -16.623 5.954 3.549 1.00 32.31 O ATOM 1178 CB LEU A 73 -16.659 2.758 4.328 1.00 30.53 C ATOM 1179 CG LEU A 73 -15.814 1.477 4.653 1.00 30.16 C ATOM 1180 CD1 LEU A 73 -16.366 0.829 5.958 1.00 29.57 C ATOM 1181 CD2 LEU A 73 -15.811 0.417 3.503 1.00 29.11 C ATOM 0 H LEU A 73 -14.624 4.685 4.257 1.00 28.93 H new ATOM 0 HA LEU A 73 -16.011 3.020 2.255 1.00 30.76 H new ATOM 0 HB2 LEU A 73 -16.741 3.370 5.226 1.00 30.53 H new ATOM 0 HB3 LEU A 73 -17.670 2.459 4.052 1.00 30.53 H new ATOM 0 HG LEU A 73 -14.780 1.799 4.775 1.00 30.16 H new ATOM 0 HD11 LEU A 73 -15.786 -0.063 6.195 1.00 29.57 H new ATOM 0 HD12 LEU A 73 -16.287 1.541 6.779 1.00 29.57 H new ATOM 0 HD13 LEU A 73 -17.411 0.555 5.814 1.00 29.57 H new ATOM 0 HD21 LEU A 73 -15.207 -0.440 3.800 1.00 29.11 H new ATOM 0 HD22 LEU A 73 -16.832 0.090 3.307 1.00 29.11 H new ATOM 0 HD23 LEU A 73 -15.392 0.861 2.600 1.00 29.11 H new ATOM 1193 N ARG A 74 -17.874 4.939 2.139 1.00 33.82 N ATOM 1194 CA ARG A 74 -18.850 6.022 2.110 1.00 35.33 C ATOM 1195 C ARG A 74 -19.587 6.338 3.412 1.00 36.22 C ATOM 1196 O ARG A 74 -19.828 7.492 3.793 1.00 36.70 O ATOM 1197 CB ARG A 74 -19.902 5.744 0.991 1.00 36.91 C ATOM 1198 CG ARG A 74 -19.500 5.471 -0.478 1.00 38.62 C ATOM 1199 CD ARG A 74 -18.658 6.602 -1.149 1.00 39.75 C ATOM 1200 NE ARG A 74 -18.385 6.132 -2.601 1.00 41.13 N ATOM 1201 CZ ARG A 74 -17.471 6.654 -3.436 1.00 41.91 C ATOM 1202 NH1 ARG A 74 -16.696 7.645 -3.188 1.00 42.75 N ATOM 1203 NH2 ARG A 74 -17.352 6.072 -4.633 1.00 41.93 N ATOM 0 H ARG A 74 -18.036 4.214 1.441 1.00 33.82 H new ATOM 0 HA ARG A 74 -18.246 6.909 1.918 1.00 35.33 H new ATOM 0 HB2 ARG A 74 -20.487 4.885 1.319 1.00 36.91 H new ATOM 0 HB3 ARG A 74 -20.575 6.601 0.976 1.00 36.91 H new ATOM 0 HG2 ARG A 74 -18.931 4.542 -0.517 1.00 38.62 H new ATOM 0 HG3 ARG A 74 -20.405 5.315 -1.064 1.00 38.62 H new ATOM 0 HD2 ARG A 74 -19.200 7.548 -1.141 1.00 39.75 H new ATOM 0 HD3 ARG A 74 -17.725 6.765 -0.610 1.00 39.75 H new ATOM 0 HE ARG A 74 -18.949 5.358 -2.953 1.00 41.13 H new ATOM 0 HH11 ARG A 74 -16.741 8.114 -2.283 1.00 42.75 H new ATOM 0 HH12 ARG A 74 -16.034 7.964 -3.895 1.00 42.75 H new ATOM 0 HH21 ARG A 74 -17.939 5.273 -4.872 1.00 41.93 H new ATOM 0 HH22 ARG A 74 -16.674 6.427 -5.307 1.00 41.93 H new ATOM 1217 N GLY A 75 -19.906 5.256 4.182 1.00 36.31 N ATOM 1218 CA GLY A 75 -20.468 5.352 5.531 1.00 36.07 C ATOM 1219 C GLY A 75 -19.459 5.493 6.625 1.00 36.16 C ATOM 1220 O GLY A 75 -19.835 5.556 7.797 1.00 36.26 O ATOM 0 H GLY A 75 -19.773 4.295 3.867 1.00 36.31 H new ATOM 0 HA2 GLY A 75 -21.144 6.207 5.567 1.00 36.07 H new ATOM 0 HA3 GLY A 75 -21.068 4.463 5.723 1.00 36.07 H new ATOM 1224 N GLY A 76 -18.164 5.543 6.225 1.00 36.05 N ATOM 1225 CA GLY A 76 -17.120 5.558 7.166 1.00 36.19 C ATOM 1226 C GLY A 76 -16.360 6.924 7.354 1.00 36.20 C ATOM 1227 O GLY A 76 -16.588 7.919 6.682 1.00 0.00 O ATOM 1228 OXT GLY A 76 -15.434 6.962 8.248 1.00 0.00 O ATOM 0 H GLY A 76 -17.863 5.572 5.251 1.00 36.05 H new ATOM 0 HA2 GLY A 76 -17.528 5.259 8.132 1.00 36.19 H new ATOM 0 HA3 GLY A 76 -16.392 4.800 6.879 1.00 36.19 H new TER 1232 GLY A 76