USER MOD reduce.3.24.130724 H: found=0, std=0, add=630, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 629 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 MET CE :methyl 169:sc= 0 (180deg=-0.192) USER MOD Single : A 1 MET N :NH3+ 171:sc= 2.09 (180deg=1.97) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=-0.36) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.44 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -170:sc= 1.11 (180deg=0.868) USER MOD Single : A 12 THR OG1 : rot 180:sc=-0.000387 USER MOD Single : A 14 THR OG1 : rot -67:sc= 1.2 USER MOD Single : A 20 SER OG : rot 119:sc= 0.00789 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.0154 USER MOD Single : A 25 ASN : amide:sc= 1 K(o=1,f=-0.32) USER MOD Single : A 27 LYS NZ :NH3+ 178:sc= 1.23 (180deg=1.18) USER MOD Single : A 29 LYS NZ :NH3+ 175:sc= 0.148 (180deg=0.102) USER MOD Single : A 31 GLN :FLIP amide:sc= -0.0027 F(o=-0.68,f=-0.0027) USER MOD Single : A 33 LYS NZ :NH3+ 160:sc= -0.163 (180deg=-0.653) USER MOD Single : A 40 GLN : amide:sc= 0 X(o=0,f=-0.21) USER MOD Single : A 41 GLN : amide:sc= -0.193 K(o=-0.19,f=-4.7!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= 0.705 K(o=0.71,f=-3.4!) USER MOD Single : A 55 THR OG1 : rot -170:sc=-0.00197 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 30:sc= 0.09 USER MOD Single : A 60 ASN : amide:sc= -0.0146 X(o=-0.015,f=0) USER MOD Single : A 62 GLN : amide:sc= 0 X(o=0,f=-0.021) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot 170:sc= 0 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc= 0 X(o=0,f=-0.062) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -12.932 3.799 -3.104 1.00 9.67 N ATOM 2 CA MET A 1 -12.828 4.283 -1.709 1.00 10.38 C ATOM 3 C MET A 1 -11.397 4.590 -1.430 1.00 9.62 C ATOM 4 O MET A 1 -10.536 4.135 -2.181 1.00 9.62 O ATOM 5 CB MET A 1 -13.469 3.299 -0.715 1.00 13.77 C ATOM 6 CG MET A 1 -12.867 1.893 -0.682 1.00 16.29 C ATOM 7 SD MET A 1 -11.356 1.780 0.322 1.00 17.17 S ATOM 8 CE MET A 1 -11.726 0.014 0.530 1.00 16.11 C ATOM 0 H1 MET A 1 -13.891 3.435 -3.275 1.00 9.67 H new ATOM 0 H2 MET A 1 -12.737 4.583 -3.759 1.00 9.67 H new ATOM 0 H3 MET A 1 -12.240 3.038 -3.260 1.00 9.67 H new ATOM 0 HA MET A 1 -13.400 5.201 -1.577 1.00 10.38 H new ATOM 0 HB2 MET A 1 -13.399 3.726 0.285 1.00 13.77 H new ATOM 0 HB3 MET A 1 -14.530 3.213 -0.952 1.00 13.77 H new ATOM 0 HG2 MET A 1 -13.608 1.197 -0.289 1.00 16.29 H new ATOM 0 HG3 MET A 1 -12.642 1.578 -1.701 1.00 16.29 H new ATOM 0 HE1 MET A 1 -10.866 -0.488 0.974 1.00 16.11 H new ATOM 0 HE2 MET A 1 -12.591 -0.102 1.183 1.00 16.11 H new ATOM 0 HE3 MET A 1 -11.943 -0.429 -0.442 1.00 16.11 H new ATOM 20 N GLN A 2 -11.130 5.331 -0.340 1.00 9.27 N ATOM 21 CA GLN A 2 -9.796 5.729 -0.012 1.00 9.07 C ATOM 22 C GLN A 2 -9.190 4.871 1.045 1.00 8.72 C ATOM 23 O GLN A 2 -9.553 4.912 2.219 1.00 8.22 O ATOM 24 CB GLN A 2 -9.817 7.198 0.442 1.00 14.46 C ATOM 25 CG GLN A 2 -10.340 8.161 -0.626 1.00 17.01 C ATOM 26 CD GLN A 2 -10.624 9.580 -0.155 1.00 20.10 C ATOM 27 OE1 GLN A 2 -10.431 9.959 0.999 1.00 21.89 O ATOM 28 NE2 GLN A 2 -11.049 10.408 -1.146 1.00 19.49 N ATOM 0 H GLN A 2 -11.840 5.656 0.316 1.00 9.27 H new ATOM 0 HA GLN A 2 -9.177 5.613 -0.901 1.00 9.07 H new ATOM 0 HB2 GLN A 2 -10.438 7.285 1.334 1.00 14.46 H new ATOM 0 HB3 GLN A 2 -8.808 7.496 0.726 1.00 14.46 H new ATOM 0 HG2 GLN A 2 -9.612 8.206 -1.436 1.00 17.01 H new ATOM 0 HG3 GLN A 2 -11.257 7.747 -1.044 1.00 17.01 H new ATOM 0 HE21 GLN A 2 -11.194 10.044 -2.088 1.00 19.49 H new ATOM 0 HE22 GLN A 2 -11.223 11.393 -0.948 1.00 19.49 H new ATOM 37 N ILE A 3 -8.118 4.168 0.637 1.00 5.87 N ATOM 38 CA ILE A 3 -7.027 3.821 1.494 1.00 5.07 C ATOM 39 C ILE A 3 -5.859 4.741 1.391 1.00 4.01 C ATOM 40 O ILE A 3 -5.690 5.371 0.349 1.00 4.61 O ATOM 41 CB ILE A 3 -6.552 2.404 1.368 1.00 6.55 C ATOM 42 CG1 ILE A 3 -5.816 2.071 0.059 1.00 4.72 C ATOM 43 CG2 ILE A 3 -7.821 1.551 1.535 1.00 5.58 C ATOM 44 CD1 ILE A 3 -5.157 0.693 0.107 1.00 10.83 C ATOM 0 H ILE A 3 -8.007 3.831 -0.319 1.00 5.87 H new ATOM 0 HA ILE A 3 -7.471 3.933 2.483 1.00 5.07 H new ATOM 0 HB ILE A 3 -5.791 2.205 2.123 1.00 6.55 H new ATOM 0 HG12 ILE A 3 -6.520 2.107 -0.772 1.00 4.72 H new ATOM 0 HG13 ILE A 3 -5.057 2.829 -0.133 1.00 4.72 H new ATOM 0 HG21 ILE A 3 -7.563 0.495 1.456 1.00 5.58 H new ATOM 0 HG22 ILE A 3 -8.263 1.744 2.512 1.00 5.58 H new ATOM 0 HG23 ILE A 3 -8.538 1.808 0.755 1.00 5.58 H new ATOM 0 HD11 ILE A 3 -4.649 0.500 -0.838 1.00 10.83 H new ATOM 0 HD12 ILE A 3 -4.433 0.664 0.921 1.00 10.83 H new ATOM 0 HD13 ILE A 3 -5.919 -0.069 0.272 1.00 10.83 H new ATOM 56 N PHE A 4 -5.132 4.818 2.520 1.00 4.55 N ATOM 57 CA PHE A 4 -3.920 5.577 2.515 1.00 4.68 C ATOM 58 C PHE A 4 -2.730 4.681 2.558 1.00 5.30 C ATOM 59 O PHE A 4 -2.782 3.657 3.237 1.00 5.58 O ATOM 60 CB PHE A 4 -3.978 6.519 3.729 1.00 4.83 C ATOM 61 CG PHE A 4 -5.101 7.484 3.898 1.00 7.97 C ATOM 62 CD1 PHE A 4 -6.216 7.055 4.579 1.00 8.34 C ATOM 63 CD2 PHE A 4 -5.074 8.768 3.407 1.00 6.69 C ATOM 64 CE1 PHE A 4 -7.133 8.017 4.931 1.00 10.61 C ATOM 65 CE2 PHE A 4 -6.066 9.674 3.700 1.00 9.10 C ATOM 66 CZ PHE A 4 -7.166 9.299 4.435 1.00 8.90 C ATOM 0 H PHE A 4 -5.371 4.373 3.406 1.00 4.55 H new ATOM 0 HA PHE A 4 -3.823 6.157 1.597 1.00 4.68 H new ATOM 0 HB2 PHE A 4 -3.958 5.892 4.621 1.00 4.83 H new ATOM 0 HB3 PHE A 4 -3.056 7.100 3.727 1.00 4.83 H new ATOM 0 HD1 PHE A 4 -6.364 6.014 4.825 1.00 8.34 H new ATOM 0 HD2 PHE A 4 -4.253 9.073 2.775 1.00 6.69 H new ATOM 0 HE1 PHE A 4 -7.887 7.744 5.654 1.00 10.61 H new ATOM 0 HE2 PHE A 4 -5.980 10.692 3.349 1.00 9.10 H new ATOM 0 HZ PHE A 4 -7.998 9.965 4.610 1.00 8.90 H new ATOM 76 N VAL A 5 -1.588 5.073 1.967 1.00 4.44 N ATOM 77 CA VAL A 5 -0.310 4.495 2.248 1.00 3.87 C ATOM 78 C VAL A 5 0.590 5.628 2.605 1.00 4.93 C ATOM 79 O VAL A 5 0.477 6.708 2.028 1.00 6.84 O ATOM 80 CB VAL A 5 0.258 3.720 1.097 1.00 2.99 C ATOM 81 CG1 VAL A 5 1.595 3.046 1.451 1.00 5.28 C ATOM 82 CG2 VAL A 5 -0.718 2.602 0.693 1.00 9.13 C ATOM 0 H VAL A 5 -1.552 5.817 1.270 1.00 4.44 H new ATOM 0 HA VAL A 5 -0.410 3.772 3.057 1.00 3.87 H new ATOM 0 HB VAL A 5 0.417 4.433 0.288 1.00 2.99 H new ATOM 0 HG11 VAL A 5 1.966 2.497 0.586 1.00 5.28 H new ATOM 0 HG12 VAL A 5 2.321 3.807 1.737 1.00 5.28 H new ATOM 0 HG13 VAL A 5 1.446 2.356 2.282 1.00 5.28 H new ATOM 0 HG21 VAL A 5 -0.302 2.041 -0.144 1.00 9.13 H new ATOM 0 HG22 VAL A 5 -0.873 1.932 1.538 1.00 9.13 H new ATOM 0 HG23 VAL A 5 -1.671 3.040 0.398 1.00 9.13 H new ATOM 92 N LYS A 6 1.375 5.494 3.689 1.00 6.04 N ATOM 93 CA LYS A 6 2.378 6.409 4.137 1.00 6.12 C ATOM 94 C LYS A 6 3.769 5.910 3.947 1.00 6.57 C ATOM 95 O LYS A 6 4.076 4.740 4.167 1.00 5.76 O ATOM 96 CB LYS A 6 2.009 6.613 5.616 1.00 7.45 C ATOM 97 CG LYS A 6 2.852 7.700 6.286 1.00 11.12 C ATOM 98 CD LYS A 6 2.230 8.095 7.627 1.00 14.54 C ATOM 99 CE LYS A 6 3.069 9.239 8.200 1.00 18.84 C ATOM 100 NZ LYS A 6 2.764 9.561 9.612 1.00 20.55 N ATOM 0 H LYS A 6 1.301 4.680 4.300 1.00 6.04 H new ATOM 0 HA LYS A 6 2.387 7.336 3.564 1.00 6.12 H new ATOM 0 HB2 LYS A 6 0.954 6.878 5.691 1.00 7.45 H new ATOM 0 HB3 LYS A 6 2.140 5.673 6.153 1.00 7.45 H new ATOM 0 HG2 LYS A 6 3.869 7.339 6.440 1.00 11.12 H new ATOM 0 HG3 LYS A 6 2.918 8.572 5.636 1.00 11.12 H new ATOM 0 HD2 LYS A 6 1.195 8.408 7.493 1.00 14.54 H new ATOM 0 HD3 LYS A 6 2.220 7.246 8.311 1.00 14.54 H new ATOM 0 HE2 LYS A 6 4.124 8.979 8.117 1.00 18.84 H new ATOM 0 HE3 LYS A 6 2.912 10.130 7.593 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 3.371 10.344 9.928 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 1.766 9.841 9.696 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 2.941 8.725 10.205 1.00 20.55 H new ATOM 114 N THR A 7 4.668 6.817 3.523 1.00 7.41 N ATOM 115 CA THR A 7 5.996 6.461 3.128 1.00 7.48 C ATOM 116 C THR A 7 6.995 6.434 4.233 1.00 8.75 C ATOM 117 O THR A 7 6.585 6.478 5.392 1.00 8.58 O ATOM 118 CB THR A 7 6.509 7.317 2.008 1.00 9.61 C ATOM 119 OG1 THR A 7 6.844 8.645 2.382 1.00 11.78 O ATOM 120 CG2 THR A 7 5.443 7.493 0.914 1.00 9.17 C ATOM 0 H THR A 7 4.469 7.815 3.453 1.00 7.41 H new ATOM 0 HA THR A 7 5.888 5.434 2.780 1.00 7.48 H new ATOM 0 HB THR A 7 7.399 6.783 1.675 1.00 9.61 H new ATOM 0 HG1 THR A 7 7.170 9.133 1.597 1.00 11.78 H new ATOM 0 HG21 THR A 7 5.842 8.118 0.115 1.00 9.17 H new ATOM 0 HG22 THR A 7 5.171 6.518 0.511 1.00 9.17 H new ATOM 0 HG23 THR A 7 4.560 7.969 1.340 1.00 9.17 H new ATOM 128 N LEU A 8 8.306 6.321 3.956 1.00 9.84 N ATOM 129 CA LEU A 8 9.333 6.304 4.950 1.00 14.15 C ATOM 130 C LEU A 8 9.448 7.583 5.705 1.00 17.37 C ATOM 131 O LEU A 8 9.278 7.643 6.922 1.00 17.01 O ATOM 132 CB LEU A 8 10.699 5.889 4.378 1.00 16.63 C ATOM 133 CG LEU A 8 11.910 5.868 5.326 1.00 18.88 C ATOM 134 CD1 LEU A 8 11.767 4.996 6.585 1.00 18.59 C ATOM 135 CD2 LEU A 8 13.195 5.409 4.617 1.00 19.31 C ATOM 0 H LEU A 8 8.664 6.238 3.004 1.00 9.84 H new ATOM 0 HA LEU A 8 9.019 5.541 5.662 1.00 14.15 H new ATOM 0 HB2 LEU A 8 10.592 4.891 3.953 1.00 16.63 H new ATOM 0 HB3 LEU A 8 10.933 6.563 3.554 1.00 16.63 H new ATOM 0 HG LEU A 8 11.965 6.910 5.643 1.00 18.88 H new ATOM 0 HD11 LEU A 8 12.680 5.059 7.177 1.00 18.59 H new ATOM 0 HD12 LEU A 8 10.925 5.350 7.179 1.00 18.59 H new ATOM 0 HD13 LEU A 8 11.595 3.960 6.293 1.00 18.59 H new ATOM 0 HD21 LEU A 8 14.022 5.410 5.327 1.00 19.31 H new ATOM 0 HD22 LEU A 8 13.054 4.402 4.225 1.00 19.31 H new ATOM 0 HD23 LEU A 8 13.420 6.089 3.796 1.00 19.31 H new ATOM 147 N THR A 9 9.709 8.702 5.006 1.00 18.33 N ATOM 148 CA THR A 9 9.844 10.007 5.576 1.00 19.24 C ATOM 149 C THR A 9 8.529 10.504 6.071 1.00 19.48 C ATOM 150 O THR A 9 8.481 11.132 7.127 1.00 23.14 O ATOM 151 CB THR A 9 10.461 11.044 4.686 1.00 18.97 C ATOM 152 OG1 THR A 9 9.715 11.239 3.493 1.00 20.24 O ATOM 153 CG2 THR A 9 11.887 10.646 4.268 1.00 19.70 C ATOM 0 H THR A 9 9.832 8.696 3.993 1.00 18.33 H new ATOM 0 HA THR A 9 10.547 9.867 6.397 1.00 19.24 H new ATOM 0 HB THR A 9 10.472 11.963 5.272 1.00 18.97 H new ATOM 0 HG1 THR A 9 10.150 11.923 2.943 1.00 20.24 H new ATOM 0 HG21 THR A 9 12.306 11.419 3.623 1.00 19.70 H new ATOM 0 HG22 THR A 9 12.510 10.537 5.156 1.00 19.70 H new ATOM 0 HG23 THR A 9 11.857 9.700 3.728 1.00 19.70 H new ATOM 161 N GLY A 10 7.437 10.067 5.419 1.00 19.43 N ATOM 162 CA GLY A 10 6.103 9.893 5.906 1.00 18.74 C ATOM 163 C GLY A 10 5.196 10.774 5.119 1.00 17.62 C ATOM 164 O GLY A 10 4.462 11.546 5.735 1.00 19.74 O ATOM 0 H GLY A 10 7.500 9.806 4.435 1.00 19.43 H new ATOM 0 HA2 GLY A 10 5.797 8.851 5.810 1.00 18.74 H new ATOM 0 HA3 GLY A 10 6.050 10.144 6.965 1.00 18.74 H new ATOM 168 N LYS A 11 5.176 10.699 3.777 1.00 13.56 N ATOM 169 CA LYS A 11 4.138 11.338 3.029 1.00 11.91 C ATOM 170 C LYS A 11 2.943 10.448 3.007 1.00 10.18 C ATOM 171 O LYS A 11 3.006 9.334 2.490 1.00 9.10 O ATOM 172 CB LYS A 11 4.682 11.593 1.613 1.00 13.43 C ATOM 173 CG LYS A 11 3.688 12.190 0.615 1.00 16.69 C ATOM 174 CD LYS A 11 4.259 12.261 -0.802 1.00 17.92 C ATOM 175 CE LYS A 11 3.396 12.954 -1.859 1.00 20.81 C ATOM 176 NZ LYS A 11 4.116 13.085 -3.145 1.00 21.93 N ATOM 0 H LYS A 11 5.868 10.203 3.215 1.00 13.56 H new ATOM 0 HA LYS A 11 3.838 12.287 3.474 1.00 11.91 H new ATOM 0 HB2 LYS A 11 5.539 12.263 1.689 1.00 13.43 H new ATOM 0 HB3 LYS A 11 5.050 10.649 1.210 1.00 13.43 H new ATOM 0 HG2 LYS A 11 2.779 11.589 0.608 1.00 16.69 H new ATOM 0 HG3 LYS A 11 3.406 13.191 0.941 1.00 16.69 H new ATOM 0 HD2 LYS A 11 5.219 12.776 -0.756 1.00 17.92 H new ATOM 0 HD3 LYS A 11 4.458 11.244 -1.139 1.00 17.92 H new ATOM 0 HE2 LYS A 11 2.478 12.386 -2.011 1.00 20.81 H new ATOM 0 HE3 LYS A 11 3.104 13.942 -1.502 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 3.576 13.703 -3.784 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 5.056 13.498 -2.976 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 4.223 12.146 -3.580 1.00 21.93 H new ATOM 190 N THR A 12 1.800 10.846 3.592 1.00 9.63 N ATOM 191 CA THR A 12 0.635 10.022 3.498 1.00 9.85 C ATOM 192 C THR A 12 -0.182 10.188 2.262 1.00 11.66 C ATOM 193 O THR A 12 -0.701 11.296 2.134 1.00 12.33 O ATOM 194 CB THR A 12 -0.359 10.163 4.612 1.00 10.85 C ATOM 195 OG1 THR A 12 0.288 10.163 5.876 1.00 10.91 O ATOM 196 CG2 THR A 12 -1.378 9.012 4.664 1.00 9.63 C ATOM 0 H THR A 12 1.682 11.713 4.116 1.00 9.63 H new ATOM 0 HA THR A 12 1.128 9.050 3.523 1.00 9.85 H new ATOM 0 HB THR A 12 -0.869 11.105 4.409 1.00 10.85 H new ATOM 0 HG1 THR A 12 -0.381 10.258 6.586 1.00 10.91 H new ATOM 0 HG21 THR A 12 -2.068 9.174 5.492 1.00 9.63 H new ATOM 0 HG22 THR A 12 -1.936 8.977 3.728 1.00 9.63 H new ATOM 0 HG23 THR A 12 -0.853 8.068 4.809 1.00 9.63 H new ATOM 204 N ILE A 13 -0.281 9.224 1.330 1.00 10.42 N ATOM 205 CA ILE A 13 -0.932 9.401 0.069 1.00 11.84 C ATOM 206 C ILE A 13 -2.271 8.750 0.140 1.00 10.55 C ATOM 207 O ILE A 13 -2.429 7.925 1.039 1.00 11.92 O ATOM 208 CB ILE A 13 -0.050 9.008 -1.079 1.00 14.86 C ATOM 209 CG1 ILE A 13 -0.107 7.520 -1.466 1.00 14.87 C ATOM 210 CG2 ILE A 13 1.370 9.564 -0.880 1.00 17.08 C ATOM 211 CD1 ILE A 13 0.994 7.016 -2.398 1.00 16.46 C ATOM 0 H ILE A 13 0.105 8.289 1.458 1.00 10.42 H new ATOM 0 HA ILE A 13 -1.118 10.454 -0.141 1.00 11.84 H new ATOM 0 HB ILE A 13 -0.463 9.483 -1.969 1.00 14.86 H new ATOM 0 HG12 ILE A 13 -0.077 6.928 -0.551 1.00 14.87 H new ATOM 0 HG13 ILE A 13 -1.070 7.327 -1.939 1.00 14.87 H new ATOM 0 HG21 ILE A 13 1.997 9.270 -1.722 1.00 17.08 H new ATOM 0 HG22 ILE A 13 1.330 10.652 -0.820 1.00 17.08 H new ATOM 0 HG23 ILE A 13 1.791 9.165 0.043 1.00 17.08 H new ATOM 0 HD11 ILE A 13 0.845 5.955 -2.597 1.00 16.46 H new ATOM 0 HD12 ILE A 13 0.958 7.569 -3.336 1.00 16.46 H new ATOM 0 HD13 ILE A 13 1.966 7.164 -1.927 1.00 16.46 H new ATOM 223 N THR A 14 -3.203 9.082 -0.770 1.00 9.39 N ATOM 224 CA THR A 14 -4.572 8.673 -0.832 1.00 9.63 C ATOM 225 C THR A 14 -4.947 8.017 -2.117 1.00 11.20 C ATOM 226 O THR A 14 -5.143 8.709 -3.114 1.00 11.63 O ATOM 227 CB THR A 14 -5.570 9.740 -0.493 1.00 10.38 C ATOM 228 OG1 THR A 14 -5.317 10.478 0.694 1.00 16.30 O ATOM 229 CG2 THR A 14 -6.965 9.150 -0.227 1.00 11.66 C ATOM 0 H THR A 14 -2.970 9.704 -1.544 1.00 9.39 H new ATOM 0 HA THR A 14 -4.626 7.927 -0.039 1.00 9.63 H new ATOM 0 HB THR A 14 -5.499 10.384 -1.369 1.00 10.38 H new ATOM 0 HG1 THR A 14 -5.405 9.888 1.471 1.00 16.30 H new ATOM 0 HG21 THR A 14 -7.660 9.954 0.015 1.00 11.66 H new ATOM 0 HG22 THR A 14 -7.313 8.625 -1.116 1.00 11.66 H new ATOM 0 HG23 THR A 14 -6.912 8.452 0.609 1.00 11.66 H new ATOM 237 N LEU A 15 -4.979 6.674 -2.179 1.00 8.29 N ATOM 238 CA LEU A 15 -5.134 5.946 -3.400 1.00 9.03 C ATOM 239 C LEU A 15 -6.565 5.637 -3.675 1.00 8.59 C ATOM 240 O LEU A 15 -7.372 5.659 -2.747 1.00 7.79 O ATOM 241 CB LEU A 15 -4.491 4.558 -3.241 1.00 11.08 C ATOM 242 CG LEU A 15 -2.986 4.681 -2.950 1.00 15.79 C ATOM 243 CD1 LEU A 15 -2.357 3.341 -2.533 1.00 15.27 C ATOM 244 CD2 LEU A 15 -2.308 5.203 -4.228 1.00 15.88 C ATOM 0 H LEU A 15 -4.895 6.077 -1.356 1.00 8.29 H new ATOM 0 HA LEU A 15 -4.692 6.558 -4.187 1.00 9.03 H new ATOM 0 HB2 LEU A 15 -4.979 4.017 -2.430 1.00 11.08 H new ATOM 0 HB3 LEU A 15 -4.643 3.976 -4.150 1.00 11.08 H new ATOM 0 HG LEU A 15 -2.842 5.365 -2.113 1.00 15.79 H new ATOM 0 HD11 LEU A 15 -1.294 3.483 -2.339 1.00 15.27 H new ATOM 0 HD12 LEU A 15 -2.845 2.976 -1.629 1.00 15.27 H new ATOM 0 HD13 LEU A 15 -2.486 2.614 -3.334 1.00 15.27 H new ATOM 0 HD21 LEU A 15 -1.236 5.302 -4.057 1.00 15.88 H new ATOM 0 HD22 LEU A 15 -2.481 4.502 -5.044 1.00 15.88 H new ATOM 0 HD23 LEU A 15 -2.725 6.175 -4.490 1.00 15.88 H new ATOM 256 N GLU A 16 -6.966 5.324 -4.920 1.00 11.04 N ATOM 257 CA GLU A 16 -8.306 4.920 -5.212 1.00 11.50 C ATOM 258 C GLU A 16 -8.446 3.464 -5.493 1.00 10.13 C ATOM 259 O GLU A 16 -8.075 2.975 -6.559 1.00 9.83 O ATOM 260 CB GLU A 16 -8.767 5.713 -6.446 1.00 17.22 C ATOM 261 CG GLU A 16 -10.273 5.654 -6.712 1.00 23.33 C ATOM 262 CD GLU A 16 -11.007 6.368 -5.586 1.00 26.99 C ATOM 263 OE1 GLU A 16 -10.756 7.591 -5.418 1.00 28.90 O ATOM 264 OE2 GLU A 16 -11.948 5.754 -5.016 1.00 28.86 O ATOM 0 H GLU A 16 -6.353 5.352 -5.734 1.00 11.04 H new ATOM 0 HA GLU A 16 -8.915 5.121 -4.330 1.00 11.50 H new ATOM 0 HB2 GLU A 16 -8.473 6.755 -6.323 1.00 17.22 H new ATOM 0 HB3 GLU A 16 -8.241 5.335 -7.323 1.00 17.22 H new ATOM 0 HG2 GLU A 16 -10.504 6.123 -7.668 1.00 23.33 H new ATOM 0 HG3 GLU A 16 -10.603 4.617 -6.778 1.00 23.33 H new ATOM 271 N VAL A 17 -8.969 2.673 -4.539 1.00 8.99 N ATOM 272 CA VAL A 17 -9.097 1.249 -4.557 1.00 8.85 C ATOM 273 C VAL A 17 -10.535 0.905 -4.373 1.00 8.04 C ATOM 274 O VAL A 17 -11.332 1.633 -3.783 1.00 8.99 O ATOM 275 CB VAL A 17 -8.293 0.537 -3.510 1.00 9.78 C ATOM 276 CG1 VAL A 17 -6.788 0.798 -3.693 1.00 12.05 C ATOM 277 CG2 VAL A 17 -8.704 1.050 -2.120 1.00 10.54 C ATOM 0 H VAL A 17 -9.336 3.070 -3.674 1.00 8.99 H new ATOM 0 HA VAL A 17 -8.706 0.915 -5.518 1.00 8.85 H new ATOM 0 HB VAL A 17 -8.484 -0.532 -3.605 1.00 9.78 H new ATOM 0 HG11 VAL A 17 -6.230 0.269 -2.920 1.00 12.05 H new ATOM 0 HG12 VAL A 17 -6.474 0.443 -4.674 1.00 12.05 H new ATOM 0 HG13 VAL A 17 -6.592 1.867 -3.615 1.00 12.05 H new ATOM 0 HG21 VAL A 17 -8.122 0.535 -1.355 1.00 10.54 H new ATOM 0 HG22 VAL A 17 -8.517 2.122 -2.058 1.00 10.54 H new ATOM 0 HG23 VAL A 17 -9.765 0.857 -1.960 1.00 10.54 H new ATOM 287 N GLU A 18 -10.882 -0.359 -4.673 1.00 7.29 N ATOM 288 CA GLU A 18 -12.102 -0.954 -4.222 1.00 7.08 C ATOM 289 C GLU A 18 -11.801 -2.207 -3.474 1.00 6.45 C ATOM 290 O GLU A 18 -10.649 -2.626 -3.575 1.00 5.28 O ATOM 291 CB GLU A 18 -13.098 -1.227 -5.362 1.00 10.28 C ATOM 292 CG GLU A 18 -12.762 -2.248 -6.451 1.00 12.65 C ATOM 293 CD GLU A 18 -13.751 -2.145 -7.604 1.00 14.15 C ATOM 294 OE1 GLU A 18 -14.795 -2.846 -7.528 1.00 14.33 O ATOM 295 OE2 GLU A 18 -13.410 -1.523 -8.645 1.00 18.17 O ATOM 0 H GLU A 18 -10.304 -0.980 -5.240 1.00 7.29 H new ATOM 0 HA GLU A 18 -12.588 -0.236 -3.561 1.00 7.08 H new ATOM 0 HB2 GLU A 18 -14.036 -1.541 -4.903 1.00 10.28 H new ATOM 0 HB3 GLU A 18 -13.289 -0.276 -5.859 1.00 10.28 H new ATOM 0 HG2 GLU A 18 -11.749 -2.078 -6.817 1.00 12.65 H new ATOM 0 HG3 GLU A 18 -12.785 -3.255 -6.033 1.00 12.65 H new ATOM 302 N PRO A 19 -12.678 -2.886 -2.796 1.00 7.24 N ATOM 303 CA PRO A 19 -12.281 -4.084 -2.114 1.00 7.07 C ATOM 304 C PRO A 19 -11.852 -5.281 -2.890 1.00 6.65 C ATOM 305 O PRO A 19 -11.374 -6.267 -2.330 1.00 6.37 O ATOM 306 CB PRO A 19 -13.622 -4.549 -1.552 1.00 7.61 C ATOM 307 CG PRO A 19 -14.208 -3.244 -0.989 1.00 8.16 C ATOM 308 CD PRO A 19 -13.847 -2.306 -2.151 1.00 7.49 C ATOM 0 HA PRO A 19 -11.426 -3.815 -1.494 1.00 7.07 H new ATOM 0 HB2 PRO A 19 -14.259 -4.982 -2.324 1.00 7.61 H new ATOM 0 HB3 PRO A 19 -13.499 -5.307 -0.778 1.00 7.61 H new ATOM 0 HG2 PRO A 19 -15.282 -3.305 -0.813 1.00 8.16 H new ATOM 0 HG3 PRO A 19 -13.747 -2.946 -0.047 1.00 8.16 H new ATOM 0 HD2 PRO A 19 -14.676 -2.220 -2.853 1.00 7.49 H new ATOM 0 HD3 PRO A 19 -13.632 -1.301 -1.787 1.00 7.49 H new ATOM 316 N SER A 20 -12.071 -5.183 -4.213 1.00 6.80 N ATOM 317 CA SER A 20 -11.667 -6.188 -5.147 1.00 6.28 C ATOM 318 C SER A 20 -10.239 -6.090 -5.560 1.00 8.45 C ATOM 319 O SER A 20 -9.768 -7.109 -6.063 1.00 7.26 O ATOM 320 CB SER A 20 -12.489 -6.049 -6.439 1.00 8.57 C ATOM 321 OG SER A 20 -13.854 -5.748 -6.190 1.00 11.13 O ATOM 0 H SER A 20 -12.540 -4.386 -4.644 1.00 6.80 H new ATOM 0 HA SER A 20 -11.823 -7.137 -4.634 1.00 6.28 H new ATOM 0 HB2 SER A 20 -12.055 -5.264 -7.058 1.00 8.57 H new ATOM 0 HB3 SER A 20 -12.424 -6.976 -7.008 1.00 8.57 H new ATOM 0 HG SER A 20 -14.079 -4.887 -6.601 1.00 11.13 H new ATOM 327 N ASP A 21 -9.611 -4.909 -5.416 1.00 7.50 N ATOM 328 CA ASP A 21 -8.210 -4.725 -5.637 1.00 7.70 C ATOM 329 C ASP A 21 -7.227 -5.531 -4.860 1.00 7.08 C ATOM 330 O ASP A 21 -7.432 -5.797 -3.676 1.00 8.11 O ATOM 331 CB ASP A 21 -7.896 -3.219 -5.653 1.00 11.00 C ATOM 332 CG ASP A 21 -8.389 -2.476 -6.886 1.00 15.32 C ATOM 333 OD1 ASP A 21 -7.880 -2.810 -7.990 1.00 18.03 O ATOM 334 OD2 ASP A 21 -9.166 -1.492 -6.760 1.00 14.36 O ATOM 0 H ASP A 21 -10.094 -4.055 -5.137 1.00 7.50 H new ATOM 0 HA ASP A 21 -8.040 -5.179 -6.613 1.00 7.70 H new ATOM 0 HB2 ASP A 21 -8.339 -2.761 -4.769 1.00 11.00 H new ATOM 0 HB3 ASP A 21 -6.817 -3.087 -5.574 1.00 11.00 H new ATOM 339 N THR A 22 -6.056 -5.930 -5.387 1.00 5.37 N ATOM 340 CA THR A 22 -5.060 -6.735 -4.752 1.00 6.01 C ATOM 341 C THR A 22 -3.927 -5.849 -4.365 1.00 8.01 C ATOM 342 O THR A 22 -3.783 -4.719 -4.829 1.00 8.11 O ATOM 343 CB THR A 22 -4.551 -7.761 -5.720 1.00 8.92 C ATOM 344 OG1 THR A 22 -4.187 -7.212 -6.978 1.00 10.22 O ATOM 345 CG2 THR A 22 -5.608 -8.815 -6.091 1.00 9.65 C ATOM 0 H THR A 22 -5.786 -5.667 -6.335 1.00 5.37 H new ATOM 0 HA THR A 22 -5.484 -7.233 -3.880 1.00 6.01 H new ATOM 0 HB THR A 22 -3.700 -8.187 -5.188 1.00 8.92 H new ATOM 0 HG1 THR A 22 -3.862 -7.926 -7.565 1.00 10.22 H new ATOM 0 HG21 THR A 22 -5.179 -9.529 -6.794 1.00 9.65 H new ATOM 0 HG22 THR A 22 -5.930 -9.340 -5.192 1.00 9.65 H new ATOM 0 HG23 THR A 22 -6.466 -8.324 -6.551 1.00 9.65 H new ATOM 353 N ILE A 23 -3.148 -6.383 -3.407 1.00 8.32 N ATOM 354 CA ILE A 23 -1.969 -5.780 -2.866 1.00 9.92 C ATOM 355 C ILE A 23 -0.954 -5.460 -3.909 1.00 10.01 C ATOM 356 O ILE A 23 -0.383 -4.371 -3.932 1.00 8.71 O ATOM 357 CB ILE A 23 -1.516 -6.709 -1.779 1.00 10.78 C ATOM 358 CG1 ILE A 23 -2.621 -7.081 -0.776 1.00 11.38 C ATOM 359 CG2 ILE A 23 -0.274 -6.078 -1.129 1.00 10.90 C ATOM 360 CD1 ILE A 23 -3.221 -5.869 -0.064 1.00 12.30 C ATOM 0 H ILE A 23 -3.354 -7.289 -2.986 1.00 8.32 H new ATOM 0 HA ILE A 23 -2.159 -4.793 -2.444 1.00 9.92 H new ATOM 0 HB ILE A 23 -1.255 -7.676 -2.209 1.00 10.78 H new ATOM 0 HG12 ILE A 23 -3.413 -7.615 -1.300 1.00 11.38 H new ATOM 0 HG13 ILE A 23 -2.212 -7.766 -0.033 1.00 11.38 H new ATOM 0 HG21 ILE A 23 0.087 -6.726 -0.330 1.00 10.90 H new ATOM 0 HG22 ILE A 23 0.507 -5.957 -1.879 1.00 10.90 H new ATOM 0 HG23 ILE A 23 -0.535 -5.104 -0.716 1.00 10.90 H new ATOM 0 HD11 ILE A 23 -3.994 -6.200 0.629 1.00 12.30 H new ATOM 0 HD12 ILE A 23 -2.439 -5.347 0.487 1.00 12.30 H new ATOM 0 HD13 ILE A 23 -3.658 -5.194 -0.800 1.00 12.30 H new ATOM 372 N GLU A 24 -0.750 -6.350 -4.896 1.00 9.54 N ATOM 373 CA GLU A 24 -0.061 -6.113 -6.126 1.00 11.81 C ATOM 374 C GLU A 24 -0.530 -4.886 -6.828 1.00 11.14 C ATOM 375 O GLU A 24 0.277 -4.074 -7.278 1.00 10.62 O ATOM 376 CB GLU A 24 -0.032 -7.251 -7.161 1.00 19.24 C ATOM 377 CG GLU A 24 0.925 -7.045 -8.337 1.00 27.76 C ATOM 378 CD GLU A 24 1.305 -8.361 -9.000 1.00 32.92 C ATOM 379 OE1 GLU A 24 2.110 -9.130 -8.411 1.00 36.51 O ATOM 380 OE2 GLU A 24 0.700 -8.722 -10.045 1.00 34.80 O ATOM 0 H GLU A 24 -1.094 -7.308 -4.827 1.00 9.54 H new ATOM 0 HA GLU A 24 0.958 -6.006 -5.754 1.00 11.81 H new ATOM 0 HB2 GLU A 24 0.239 -8.176 -6.652 1.00 19.24 H new ATOM 0 HB3 GLU A 24 -1.039 -7.387 -7.554 1.00 19.24 H new ATOM 0 HG2 GLU A 24 0.459 -6.390 -9.073 1.00 27.76 H new ATOM 0 HG3 GLU A 24 1.826 -6.542 -7.987 1.00 27.76 H new ATOM 387 N ASN A 25 -1.831 -4.555 -6.919 1.00 9.43 N ATOM 388 CA ASN A 25 -2.329 -3.353 -7.511 1.00 10.96 C ATOM 389 C ASN A 25 -2.290 -2.121 -6.673 1.00 9.68 C ATOM 390 O ASN A 25 -2.084 -1.036 -7.214 1.00 9.33 O ATOM 391 CB ASN A 25 -3.766 -3.716 -7.922 1.00 16.78 C ATOM 392 CG ASN A 25 -4.252 -3.069 -9.212 1.00 22.31 C ATOM 393 OD1 ASN A 25 -3.471 -2.995 -10.160 1.00 25.66 O ATOM 394 ND2 ASN A 25 -5.504 -2.544 -9.290 1.00 24.70 N ATOM 0 H ASN A 25 -2.572 -5.157 -6.561 1.00 9.43 H new ATOM 0 HA ASN A 25 -1.678 -3.062 -8.336 1.00 10.96 H new ATOM 0 HB2 ASN A 25 -3.834 -4.799 -8.029 1.00 16.78 H new ATOM 0 HB3 ASN A 25 -4.441 -3.432 -7.115 1.00 16.78 H new ATOM 0 HD21 ASN A 25 -5.810 -2.079 -10.145 1.00 24.70 H new ATOM 0 HD22 ASN A 25 -6.137 -2.615 -8.494 1.00 24.70 H new ATOM 401 N VAL A 26 -2.221 -2.192 -5.332 1.00 6.52 N ATOM 402 CA VAL A 26 -1.890 -1.136 -4.427 1.00 5.53 C ATOM 403 C VAL A 26 -0.519 -0.660 -4.765 1.00 4.42 C ATOM 404 O VAL A 26 -0.381 0.505 -5.133 1.00 3.40 O ATOM 405 CB VAL A 26 -1.961 -1.484 -2.970 1.00 3.86 C ATOM 406 CG1 VAL A 26 -1.782 -0.333 -1.965 1.00 7.25 C ATOM 407 CG2 VAL A 26 -3.313 -2.089 -2.554 1.00 8.12 C ATOM 0 H VAL A 26 -2.414 -3.065 -4.840 1.00 6.52 H new ATOM 0 HA VAL A 26 -2.649 -0.365 -4.559 1.00 5.53 H new ATOM 0 HB VAL A 26 -1.120 -2.175 -2.914 1.00 3.86 H new ATOM 0 HG11 VAL A 26 -1.856 -0.722 -0.949 1.00 7.25 H new ATOM 0 HG12 VAL A 26 -0.804 0.126 -2.108 1.00 7.25 H new ATOM 0 HG13 VAL A 26 -2.560 0.414 -2.125 1.00 7.25 H new ATOM 0 HG21 VAL A 26 -3.297 -2.318 -1.488 1.00 8.12 H new ATOM 0 HG22 VAL A 26 -4.110 -1.375 -2.760 1.00 8.12 H new ATOM 0 HG23 VAL A 26 -3.491 -3.004 -3.119 1.00 8.12 H new ATOM 417 N LYS A 27 0.493 -1.535 -4.903 1.00 2.64 N ATOM 418 CA LYS A 27 1.846 -1.186 -5.211 1.00 4.14 C ATOM 419 C LYS A 27 1.981 -0.466 -6.509 1.00 5.58 C ATOM 420 O LYS A 27 2.803 0.426 -6.712 1.00 4.11 O ATOM 421 CB LYS A 27 2.686 -2.472 -5.294 1.00 3.97 C ATOM 422 CG LYS A 27 3.162 -3.105 -3.985 1.00 7.45 C ATOM 423 CD LYS A 27 3.909 -4.405 -4.288 1.00 9.02 C ATOM 424 CE LYS A 27 4.555 -5.067 -3.069 1.00 12.90 C ATOM 425 NZ LYS A 27 5.250 -6.329 -3.406 1.00 15.47 N ATOM 0 H LYS A 27 0.360 -2.540 -4.794 1.00 2.64 H new ATOM 0 HA LYS A 27 2.191 -0.520 -4.420 1.00 4.14 H new ATOM 0 HB2 LYS A 27 2.102 -3.218 -5.833 1.00 3.97 H new ATOM 0 HB3 LYS A 27 3.566 -2.257 -5.900 1.00 3.97 H new ATOM 0 HG2 LYS A 27 3.815 -2.414 -3.451 1.00 7.45 H new ATOM 0 HG3 LYS A 27 2.310 -3.306 -3.335 1.00 7.45 H new ATOM 0 HD2 LYS A 27 3.214 -5.111 -4.743 1.00 9.02 H new ATOM 0 HD3 LYS A 27 4.684 -4.200 -5.027 1.00 9.02 H new ATOM 0 HE2 LYS A 27 5.266 -4.374 -2.619 1.00 12.90 H new ATOM 0 HE3 LYS A 27 3.788 -5.268 -2.321 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 5.698 -6.718 -2.552 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 4.563 -7.015 -3.779 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 5.979 -6.143 -4.124 1.00 15.47 H new ATOM 439 N ALA A 28 1.187 -0.951 -7.479 1.00 6.61 N ATOM 440 CA ALA A 28 1.219 -0.434 -8.812 1.00 7.74 C ATOM 441 C ALA A 28 0.622 0.928 -8.914 1.00 9.17 C ATOM 442 O ALA A 28 1.036 1.699 -9.778 1.00 11.45 O ATOM 443 CB ALA A 28 0.254 -1.375 -9.552 1.00 7.68 C ATOM 0 H ALA A 28 0.517 -1.707 -7.339 1.00 6.61 H new ATOM 0 HA ALA A 28 2.242 -0.376 -9.184 1.00 7.74 H new ATOM 0 HB1 ALA A 28 0.190 -1.080 -10.599 1.00 7.68 H new ATOM 0 HB2 ALA A 28 0.621 -2.399 -9.485 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -0.735 -1.314 -9.097 1.00 7.68 H new ATOM 449 N LYS A 29 -0.339 1.196 -8.012 1.00 8.96 N ATOM 450 CA LYS A 29 -1.007 2.425 -7.716 1.00 7.90 C ATOM 451 C LYS A 29 -0.096 3.411 -7.070 1.00 6.92 C ATOM 452 O LYS A 29 -0.188 4.615 -7.304 1.00 6.87 O ATOM 453 CB LYS A 29 -2.239 2.318 -6.802 1.00 10.28 C ATOM 454 CG LYS A 29 -3.349 1.856 -7.747 1.00 14.94 C ATOM 455 CD LYS A 29 -4.601 1.429 -6.978 1.00 19.69 C ATOM 456 CE LYS A 29 -5.723 0.780 -7.791 1.00 22.63 C ATOM 457 NZ LYS A 29 -6.262 1.781 -8.739 1.00 24.98 N ATOM 0 H LYS A 29 -0.690 0.448 -7.414 1.00 8.96 H new ATOM 0 HA LYS A 29 -1.341 2.746 -8.703 1.00 7.90 H new ATOM 0 HB2 LYS A 29 -2.078 1.605 -5.994 1.00 10.28 H new ATOM 0 HB3 LYS A 29 -2.479 3.275 -6.339 1.00 10.28 H new ATOM 0 HG2 LYS A 29 -3.601 2.663 -8.435 1.00 14.94 H new ATOM 0 HG3 LYS A 29 -2.990 1.023 -8.351 1.00 14.94 H new ATOM 0 HD2 LYS A 29 -4.299 0.730 -6.198 1.00 19.69 H new ATOM 0 HD3 LYS A 29 -5.009 2.308 -6.478 1.00 19.69 H new ATOM 0 HE2 LYS A 29 -5.345 -0.087 -8.332 1.00 22.63 H new ATOM 0 HE3 LYS A 29 -6.512 0.423 -7.129 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 -6.967 1.330 -9.356 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 -6.710 2.555 -8.209 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 -5.487 2.162 -9.319 1.00 24.98 H new ATOM 471 N ILE A 30 0.882 2.905 -6.298 1.00 4.57 N ATOM 472 CA ILE A 30 1.919 3.701 -5.719 1.00 5.58 C ATOM 473 C ILE A 30 2.992 4.018 -6.703 1.00 7.26 C ATOM 474 O ILE A 30 3.607 5.082 -6.672 1.00 9.46 O ATOM 475 CB ILE A 30 2.463 3.114 -4.450 1.00 5.36 C ATOM 476 CG1 ILE A 30 1.330 3.014 -3.415 1.00 2.94 C ATOM 477 CG2 ILE A 30 3.664 3.912 -3.914 1.00 2.78 C ATOM 478 CD1 ILE A 30 1.733 2.341 -2.103 1.00 2.00 C ATOM 0 H ILE A 30 0.954 1.913 -6.070 1.00 4.57 H new ATOM 0 HA ILE A 30 1.459 4.648 -5.436 1.00 5.58 H new ATOM 0 HB ILE A 30 2.841 2.113 -4.658 1.00 5.36 H new ATOM 0 HG12 ILE A 30 0.963 4.017 -3.197 1.00 2.94 H new ATOM 0 HG13 ILE A 30 0.501 2.460 -3.854 1.00 2.94 H new ATOM 0 HG21 ILE A 30 4.026 3.452 -2.995 1.00 2.78 H new ATOM 0 HG22 ILE A 30 4.461 3.913 -4.657 1.00 2.78 H new ATOM 0 HG23 ILE A 30 3.357 4.938 -3.710 1.00 2.78 H new ATOM 0 HD11 ILE A 30 0.876 2.312 -1.431 1.00 2.00 H new ATOM 0 HD12 ILE A 30 2.071 1.324 -2.304 1.00 2.00 H new ATOM 0 HD13 ILE A 30 2.540 2.906 -1.637 1.00 2.00 H new ATOM 490 N GLN A 31 3.321 3.051 -7.578 1.00 7.06 N ATOM 491 CA GLN A 31 4.159 3.322 -8.705 1.00 8.67 C ATOM 492 C GLN A 31 3.592 4.314 -9.661 1.00 10.90 C ATOM 493 O GLN A 31 4.238 5.227 -10.173 1.00 9.63 O ATOM 494 CB GLN A 31 4.493 2.087 -9.559 1.00 9.12 C ATOM 495 CG GLN A 31 5.629 2.327 -10.557 1.00 10.76 C ATOM 496 CD GLN A 31 5.866 1.226 -11.580 1.00 13.78 C ATOM 497 OE1 GLN A 31 4.738 0.658 -12.087 1.00 14.48 O flip ATOM 498 NE2 GLN A 31 7.016 0.924 -11.895 1.00 14.76 N flip ATOM 0 H GLN A 31 3.008 2.083 -7.506 1.00 7.06 H new ATOM 0 HA GLN A 31 5.053 3.711 -8.217 1.00 8.67 H new ATOM 0 HB2 GLN A 31 4.766 1.262 -8.901 1.00 9.12 H new ATOM 0 HB3 GLN A 31 3.600 1.779 -10.103 1.00 9.12 H new ATOM 0 HG2 GLN A 31 5.425 3.254 -11.092 1.00 10.76 H new ATOM 0 HG3 GLN A 31 6.551 2.479 -9.997 1.00 10.76 H new ATOM 0 HE21 GLN A 31 7.806 1.403 -11.463 1.00 14.76 H new ATOM 0 HE22 GLN A 31 7.180 0.194 -12.588 1.00 14.76 H new ATOM 507 N ASP A 32 2.266 4.208 -9.857 1.00 10.93 N ATOM 508 CA ASP A 32 1.522 5.172 -10.607 1.00 14.01 C ATOM 509 C ASP A 32 1.518 6.546 -10.029 1.00 14.04 C ATOM 510 O ASP A 32 1.866 7.540 -10.664 1.00 13.39 O ATOM 511 CB ASP A 32 0.114 4.651 -10.940 1.00 18.01 C ATOM 512 CG ASP A 32 -0.455 5.358 -12.162 1.00 24.33 C ATOM 513 OD1 ASP A 32 0.009 5.105 -13.307 1.00 25.17 O ATOM 514 OD2 ASP A 32 -1.453 6.105 -11.983 1.00 26.29 O ATOM 0 H ASP A 32 1.702 3.442 -9.490 1.00 10.93 H new ATOM 0 HA ASP A 32 2.060 5.295 -11.547 1.00 14.01 H new ATOM 0 HB2 ASP A 32 0.154 3.577 -11.122 1.00 18.01 H new ATOM 0 HB3 ASP A 32 -0.546 4.805 -10.086 1.00 18.01 H new ATOM 519 N LYS A 33 1.101 6.728 -8.763 1.00 14.22 N ATOM 520 CA LYS A 33 0.951 8.003 -8.134 1.00 14.00 C ATOM 521 C LYS A 33 2.213 8.753 -7.879 1.00 12.37 C ATOM 522 O LYS A 33 2.376 9.882 -8.340 1.00 12.17 O ATOM 523 CB LYS A 33 0.232 7.743 -6.799 1.00 18.62 C ATOM 524 CG LYS A 33 -0.427 9.043 -6.334 1.00 24.00 C ATOM 525 CD LYS A 33 -1.591 8.768 -5.380 1.00 27.61 C ATOM 526 CE LYS A 33 -2.524 9.945 -5.086 1.00 27.64 C ATOM 527 NZ LYS A 33 -2.933 10.571 -6.363 1.00 30.06 N ATOM 0 H LYS A 33 0.857 5.950 -8.150 1.00 14.22 H new ATOM 0 HA LYS A 33 0.396 8.642 -8.820 1.00 14.00 H new ATOM 0 HB2 LYS A 33 -0.518 6.962 -6.920 1.00 18.62 H new ATOM 0 HB3 LYS A 33 0.941 7.390 -6.050 1.00 18.62 H new ATOM 0 HG2 LYS A 33 0.313 9.670 -5.837 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -0.787 9.600 -7.199 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -2.187 7.955 -5.794 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -1.181 8.413 -4.435 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -3.401 9.601 -4.538 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -2.019 10.676 -4.454 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 -3.799 11.127 -6.215 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -2.174 11.196 -6.702 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -3.113 9.830 -7.071 1.00 30.06 H new ATOM 541 N GLU A 34 3.084 8.073 -7.113 1.00 10.11 N ATOM 542 CA GLU A 34 4.262 8.608 -6.505 1.00 10.07 C ATOM 543 C GLU A 34 5.525 8.412 -7.270 1.00 9.32 C ATOM 544 O GLU A 34 6.259 9.373 -7.497 1.00 11.61 O ATOM 545 CB GLU A 34 4.416 7.925 -5.135 1.00 14.77 C ATOM 546 CG GLU A 34 5.506 8.439 -4.193 1.00 18.75 C ATOM 547 CD GLU A 34 5.273 9.907 -3.865 1.00 22.28 C ATOM 548 OE1 GLU A 34 4.133 10.349 -3.560 1.00 25.19 O ATOM 549 OE2 GLU A 34 6.300 10.618 -4.035 1.00 21.95 O ATOM 0 H GLU A 34 2.956 7.083 -6.905 1.00 10.11 H new ATOM 0 HA GLU A 34 4.121 9.687 -6.450 1.00 10.07 H new ATOM 0 HB2 GLU A 34 3.461 8.003 -4.614 1.00 14.77 H new ATOM 0 HB3 GLU A 34 4.599 6.865 -5.310 1.00 14.77 H new ATOM 0 HG2 GLU A 34 5.510 7.851 -3.275 1.00 18.75 H new ATOM 0 HG3 GLU A 34 6.485 8.314 -4.656 1.00 18.75 H new ATOM 556 N GLY A 35 5.746 7.134 -7.627 1.00 7.22 N ATOM 557 CA GLY A 35 6.872 6.892 -8.475 1.00 6.29 C ATOM 558 C GLY A 35 7.921 6.024 -7.872 1.00 6.93 C ATOM 559 O GLY A 35 9.113 6.129 -8.160 1.00 7.41 O ATOM 0 H GLY A 35 5.192 6.322 -7.354 1.00 7.22 H new ATOM 0 HA2 GLY A 35 6.523 6.431 -9.399 1.00 6.29 H new ATOM 0 HA3 GLY A 35 7.320 7.848 -8.745 1.00 6.29 H new ATOM 563 N ILE A 36 7.457 5.008 -7.123 1.00 5.86 N ATOM 564 CA ILE A 36 8.263 4.091 -6.378 1.00 6.07 C ATOM 565 C ILE A 36 8.023 2.785 -7.053 1.00 6.36 C ATOM 566 O ILE A 36 6.826 2.504 -7.098 1.00 6.18 O ATOM 567 CB ILE A 36 7.925 4.105 -4.916 1.00 7.47 C ATOM 568 CG1 ILE A 36 8.172 5.464 -4.238 1.00 8.52 C ATOM 569 CG2 ILE A 36 8.817 3.055 -4.233 1.00 7.36 C ATOM 570 CD1 ILE A 36 7.382 5.676 -2.948 1.00 9.49 C ATOM 0 H ILE A 36 6.459 4.816 -7.032 1.00 5.86 H new ATOM 0 HA ILE A 36 9.323 4.344 -6.378 1.00 6.07 H new ATOM 0 HB ILE A 36 6.860 3.894 -4.817 1.00 7.47 H new ATOM 0 HG12 ILE A 36 9.235 5.559 -4.019 1.00 8.52 H new ATOM 0 HG13 ILE A 36 7.919 6.258 -4.940 1.00 8.52 H new ATOM 0 HG21 ILE A 36 8.601 3.034 -3.165 1.00 7.36 H new ATOM 0 HG22 ILE A 36 8.618 2.073 -4.663 1.00 7.36 H new ATOM 0 HG23 ILE A 36 9.865 3.313 -4.386 1.00 7.36 H new ATOM 0 HD11 ILE A 36 7.615 6.658 -2.536 1.00 9.49 H new ATOM 0 HD12 ILE A 36 6.315 5.616 -3.161 1.00 9.49 H new ATOM 0 HD13 ILE A 36 7.652 4.906 -2.225 1.00 9.49 H new ATOM 582 N PRO A 37 8.942 2.046 -7.601 1.00 8.65 N ATOM 583 CA PRO A 37 8.615 0.863 -8.342 1.00 9.18 C ATOM 584 C PRO A 37 8.165 -0.254 -7.464 1.00 9.85 C ATOM 585 O PRO A 37 8.457 -0.130 -6.275 1.00 8.51 O ATOM 586 CB PRO A 37 9.948 0.510 -8.997 1.00 11.42 C ATOM 587 CG PRO A 37 10.834 1.763 -9.092 1.00 9.27 C ATOM 588 CD PRO A 37 10.262 2.570 -7.917 1.00 8.33 C ATOM 0 HA PRO A 37 7.792 1.023 -9.039 1.00 9.18 H new ATOM 0 HB2 PRO A 37 10.455 -0.261 -8.417 1.00 11.42 H new ATOM 0 HB3 PRO A 37 9.776 0.099 -9.992 1.00 11.42 H new ATOM 0 HG2 PRO A 37 11.893 1.537 -8.968 1.00 9.27 H new ATOM 0 HG3 PRO A 37 10.727 2.280 -10.046 1.00 9.27 H new ATOM 0 HD2 PRO A 37 10.918 2.494 -7.050 1.00 8.33 H new ATOM 0 HD3 PRO A 37 10.199 3.627 -8.177 1.00 8.33 H new ATOM 596 N PRO A 38 7.439 -1.242 -7.897 1.00 8.71 N ATOM 597 CA PRO A 38 6.719 -2.089 -6.992 1.00 9.08 C ATOM 598 C PRO A 38 7.650 -3.008 -6.278 1.00 9.28 C ATOM 599 O PRO A 38 7.374 -3.326 -5.122 1.00 6.50 O ATOM 600 CB PRO A 38 5.832 -2.941 -7.897 1.00 10.31 C ATOM 601 CG PRO A 38 6.183 -2.606 -9.355 1.00 10.81 C ATOM 602 CD PRO A 38 6.792 -1.203 -9.200 1.00 12.00 C ATOM 0 HA PRO A 38 6.174 -1.507 -6.249 1.00 9.08 H new ATOM 0 HB2 PRO A 38 5.993 -4.001 -7.700 1.00 10.31 H new ATOM 0 HB3 PRO A 38 4.779 -2.736 -7.701 1.00 10.31 H new ATOM 0 HG2 PRO A 38 6.890 -3.317 -9.782 1.00 10.81 H new ATOM 0 HG3 PRO A 38 5.304 -2.604 -10.000 1.00 10.81 H new ATOM 0 HD2 PRO A 38 7.507 -0.988 -9.994 1.00 12.00 H new ATOM 0 HD3 PRO A 38 6.026 -0.429 -9.242 1.00 12.00 H new ATOM 610 N ASP A 39 8.766 -3.467 -6.872 1.00 11.20 N ATOM 611 CA ASP A 39 9.646 -4.381 -6.213 1.00 14.96 C ATOM 612 C ASP A 39 10.244 -3.905 -4.934 1.00 13.99 C ATOM 613 O ASP A 39 10.306 -4.639 -3.949 1.00 13.75 O ATOM 614 CB ASP A 39 10.778 -4.759 -7.183 1.00 24.16 C ATOM 615 CG ASP A 39 10.104 -5.599 -8.258 1.00 31.06 C ATOM 616 OD1 ASP A 39 9.960 -6.836 -8.067 1.00 34.22 O ATOM 617 OD2 ASP A 39 9.729 -5.020 -9.312 1.00 35.55 O ATOM 0 H ASP A 39 9.060 -3.204 -7.813 1.00 11.20 H new ATOM 0 HA ASP A 39 9.023 -5.231 -5.935 1.00 14.96 H new ATOM 0 HB2 ASP A 39 11.246 -3.872 -7.610 1.00 24.16 H new ATOM 0 HB3 ASP A 39 11.562 -5.321 -6.676 1.00 24.16 H new ATOM 622 N GLN A 40 10.663 -2.627 -4.927 1.00 11.60 N ATOM 623 CA GLN A 40 11.253 -1.945 -3.817 1.00 10.76 C ATOM 624 C GLN A 40 10.390 -1.717 -2.624 1.00 8.01 C ATOM 625 O GLN A 40 10.945 -1.690 -1.527 1.00 8.96 O ATOM 626 CB GLN A 40 11.694 -0.578 -4.367 1.00 11.14 C ATOM 627 CG GLN A 40 12.641 0.211 -3.462 1.00 14.85 C ATOM 628 CD GLN A 40 12.867 1.573 -4.103 1.00 16.11 C ATOM 629 OE1 GLN A 40 12.953 1.801 -5.309 1.00 20.52 O ATOM 630 NE2 GLN A 40 12.962 2.607 -3.225 1.00 18.16 N ATOM 0 H GLN A 40 10.584 -2.032 -5.751 1.00 11.60 H new ATOM 0 HA GLN A 40 12.051 -2.585 -3.440 1.00 10.76 H new ATOM 0 HB2 GLN A 40 12.181 -0.731 -5.330 1.00 11.14 H new ATOM 0 HB3 GLN A 40 10.805 0.026 -4.551 1.00 11.14 H new ATOM 0 HG2 GLN A 40 12.213 0.324 -2.466 1.00 14.85 H new ATOM 0 HG3 GLN A 40 13.587 -0.318 -3.344 1.00 14.85 H new ATOM 0 HE21 GLN A 40 12.892 2.433 -2.222 1.00 18.16 H new ATOM 0 HE22 GLN A 40 13.103 3.557 -3.569 1.00 18.16 H new ATOM 639 N GLN A 41 9.071 -1.624 -2.868 1.00 6.52 N ATOM 640 CA GLN A 41 8.186 -1.452 -1.758 1.00 3.87 C ATOM 641 C GLN A 41 7.891 -2.616 -0.875 1.00 4.79 C ATOM 642 O GLN A 41 8.134 -3.733 -1.329 1.00 6.34 O ATOM 643 CB GLN A 41 6.817 -1.111 -2.371 1.00 4.20 C ATOM 644 CG GLN A 41 6.854 -0.020 -3.444 1.00 3.20 C ATOM 645 CD GLN A 41 5.407 0.236 -3.842 1.00 4.89 C ATOM 646 OE1 GLN A 41 4.456 -0.162 -3.171 1.00 5.21 O ATOM 647 NE2 GLN A 41 5.306 0.891 -5.029 1.00 7.13 N ATOM 0 H GLN A 41 8.632 -1.665 -3.788 1.00 6.52 H new ATOM 0 HA GLN A 41 8.692 -0.719 -1.130 1.00 3.87 H new ATOM 0 HB2 GLN A 41 6.393 -2.016 -2.806 1.00 4.20 H new ATOM 0 HB3 GLN A 41 6.145 -0.795 -1.573 1.00 4.20 H new ATOM 0 HG2 GLN A 41 7.318 0.888 -3.059 1.00 3.20 H new ATOM 0 HG3 GLN A 41 7.443 -0.340 -4.304 1.00 3.20 H new ATOM 0 HE21 GLN A 41 6.149 1.187 -5.521 1.00 7.13 H new ATOM 0 HE22 GLN A 41 4.387 1.086 -5.427 1.00 7.13 H new ATOM 656 N ARG A 42 7.502 -2.414 0.397 1.00 5.73 N ATOM 657 CA ARG A 42 7.136 -3.410 1.355 1.00 6.97 C ATOM 658 C ARG A 42 6.028 -2.994 2.261 1.00 7.15 C ATOM 659 O ARG A 42 6.223 -2.219 3.196 1.00 7.33 O ATOM 660 CB ARG A 42 8.309 -3.698 2.307 1.00 13.23 C ATOM 661 CG ARG A 42 8.312 -5.086 2.950 1.00 21.27 C ATOM 662 CD ARG A 42 8.473 -6.199 1.913 1.00 26.14 C ATOM 663 NE ARG A 42 8.407 -7.478 2.674 1.00 32.26 N ATOM 664 CZ ARG A 42 8.877 -8.675 2.218 1.00 34.32 C ATOM 665 NH1 ARG A 42 9.118 -8.874 0.889 1.00 35.30 N ATOM 666 NH2 ARG A 42 8.965 -9.765 3.036 1.00 36.39 N ATOM 0 H ARG A 42 7.439 -1.473 0.786 1.00 5.73 H new ATOM 0 HA ARG A 42 6.837 -4.266 0.750 1.00 6.97 H new ATOM 0 HB2 ARG A 42 9.241 -3.570 1.756 1.00 13.23 H new ATOM 0 HB3 ARG A 42 8.302 -2.950 3.100 1.00 13.23 H new ATOM 0 HG2 ARG A 42 9.123 -5.147 3.676 1.00 21.27 H new ATOM 0 HG3 ARG A 42 7.381 -5.233 3.498 1.00 21.27 H new ATOM 0 HD2 ARG A 42 7.685 -6.150 1.162 1.00 26.14 H new ATOM 0 HD3 ARG A 42 9.422 -6.107 1.385 1.00 26.14 H new ATOM 0 HE ARG A 42 7.981 -7.457 3.600 1.00 32.26 H new ATOM 0 HH11 ARG A 42 8.947 -8.122 0.221 1.00 35.30 H new ATOM 0 HH12 ARG A 42 9.469 -9.775 0.564 1.00 35.30 H new ATOM 0 HH21 ARG A 42 8.676 -9.695 4.012 1.00 36.39 H new ATOM 0 HH22 ARG A 42 9.320 -10.649 2.671 1.00 36.39 H new ATOM 680 N LEU A 43 4.796 -3.411 1.918 1.00 4.65 N ATOM 681 CA LEU A 43 3.637 -2.857 2.545 1.00 3.51 C ATOM 682 C LEU A 43 3.140 -3.573 3.754 1.00 5.56 C ATOM 683 O LEU A 43 3.012 -4.792 3.864 1.00 4.19 O ATOM 684 CB LEU A 43 2.510 -2.850 1.498 1.00 3.74 C ATOM 685 CG LEU A 43 2.632 -1.886 0.306 1.00 6.32 C ATOM 686 CD1 LEU A 43 1.424 -2.067 -0.629 1.00 6.41 C ATOM 687 CD2 LEU A 43 2.667 -0.412 0.742 1.00 9.55 C ATOM 0 H LEU A 43 4.603 -4.124 1.214 1.00 4.65 H new ATOM 0 HA LEU A 43 3.929 -1.868 2.898 1.00 3.51 H new ATOM 0 HB2 LEU A 43 2.418 -3.861 1.101 1.00 3.74 H new ATOM 0 HB3 LEU A 43 1.577 -2.625 2.014 1.00 3.74 H new ATOM 0 HG LEU A 43 3.570 -2.125 -0.196 1.00 6.32 H new ATOM 0 HD11 LEU A 43 1.512 -1.383 -1.473 1.00 6.41 H new ATOM 0 HD12 LEU A 43 1.397 -3.094 -0.995 1.00 6.41 H new ATOM 0 HD13 LEU A 43 0.506 -1.853 -0.082 1.00 6.41 H new ATOM 0 HD21 LEU A 43 2.754 0.226 -0.138 1.00 9.55 H new ATOM 0 HD22 LEU A 43 1.749 -0.169 1.277 1.00 9.55 H new ATOM 0 HD23 LEU A 43 3.523 -0.246 1.396 1.00 9.55 H new ATOM 699 N ILE A 44 2.904 -2.859 4.869 1.00 4.58 N ATOM 700 CA ILE A 44 2.630 -3.253 6.216 1.00 5.55 C ATOM 701 C ILE A 44 1.325 -2.792 6.767 1.00 5.46 C ATOM 702 O ILE A 44 0.948 -1.629 6.631 1.00 6.04 O ATOM 703 CB ILE A 44 3.659 -2.735 7.176 1.00 6.80 C ATOM 704 CG1 ILE A 44 5.040 -3.203 6.688 1.00 10.31 C ATOM 705 CG2 ILE A 44 3.505 -3.320 8.590 1.00 7.39 C ATOM 706 CD1 ILE A 44 6.126 -2.257 7.198 1.00 13.90 C ATOM 0 H ILE A 44 2.908 -1.841 4.807 1.00 4.58 H new ATOM 0 HA ILE A 44 2.628 -4.340 6.136 1.00 5.55 H new ATOM 0 HB ILE A 44 3.541 -1.652 7.216 1.00 6.80 H new ATOM 0 HG12 ILE A 44 5.235 -4.216 7.040 1.00 10.31 H new ATOM 0 HG13 ILE A 44 5.057 -3.235 5.599 1.00 10.31 H new ATOM 0 HG21 ILE A 44 4.277 -2.908 9.240 1.00 7.39 H new ATOM 0 HG22 ILE A 44 2.522 -3.062 8.985 1.00 7.39 H new ATOM 0 HG23 ILE A 44 3.606 -4.404 8.548 1.00 7.39 H new ATOM 0 HD11 ILE A 44 7.100 -2.598 6.847 1.00 13.90 H new ATOM 0 HD12 ILE A 44 5.937 -1.251 6.824 1.00 13.90 H new ATOM 0 HD13 ILE A 44 6.117 -2.247 8.288 1.00 13.90 H new ATOM 718 N PHE A 45 0.496 -3.681 7.343 1.00 6.75 N ATOM 719 CA PHE A 45 -0.743 -3.305 7.951 1.00 4.70 C ATOM 720 C PHE A 45 -0.599 -3.687 9.385 1.00 6.34 C ATOM 721 O PHE A 45 -0.387 -4.853 9.714 1.00 5.45 O ATOM 722 CB PHE A 45 -1.918 -4.025 7.269 1.00 5.51 C ATOM 723 CG PHE A 45 -3.339 -3.989 7.716 1.00 5.98 C ATOM 724 CD1 PHE A 45 -3.887 -2.855 8.266 1.00 6.86 C ATOM 725 CD2 PHE A 45 -4.169 -5.036 7.389 1.00 5.87 C ATOM 726 CE1 PHE A 45 -5.225 -2.855 8.584 1.00 6.68 C ATOM 727 CE2 PHE A 45 -5.522 -5.012 7.631 1.00 6.64 C ATOM 728 CZ PHE A 45 -6.035 -3.932 8.310 1.00 6.84 C ATOM 0 H PHE A 45 0.690 -4.681 7.387 1.00 6.75 H new ATOM 0 HA PHE A 45 -0.957 -2.241 7.851 1.00 4.70 H new ATOM 0 HB2 PHE A 45 -1.923 -3.671 6.238 1.00 5.51 H new ATOM 0 HB3 PHE A 45 -1.643 -5.079 7.242 1.00 5.51 H new ATOM 0 HD1 PHE A 45 -3.279 -1.981 8.445 1.00 6.86 H new ATOM 0 HD2 PHE A 45 -3.741 -5.912 6.924 1.00 5.87 H new ATOM 0 HE1 PHE A 45 -5.651 -1.985 9.062 1.00 6.68 H new ATOM 0 HE2 PHE A 45 -6.162 -5.816 7.298 1.00 6.64 H new ATOM 0 HZ PHE A 45 -7.068 -3.930 8.626 1.00 6.84 H new ATOM 738 N ALA A 46 -0.690 -2.723 10.318 1.00 6.53 N ATOM 739 CA ALA A 46 -0.380 -2.768 11.713 1.00 7.15 C ATOM 740 C ALA A 46 1.079 -3.006 11.899 1.00 9.00 C ATOM 741 O ALA A 46 1.860 -2.056 11.861 1.00 11.15 O ATOM 742 CB ALA A 46 -1.321 -3.745 12.437 1.00 8.99 C ATOM 0 H ALA A 46 -1.024 -1.796 10.056 1.00 6.53 H new ATOM 0 HA ALA A 46 -0.569 -1.807 12.191 1.00 7.15 H new ATOM 0 HB1 ALA A 46 -1.074 -3.769 13.498 1.00 8.99 H new ATOM 0 HB2 ALA A 46 -2.353 -3.416 12.312 1.00 8.99 H new ATOM 0 HB3 ALA A 46 -1.205 -4.743 12.014 1.00 8.99 H new ATOM 748 N GLY A 47 1.489 -4.268 12.118 1.00 9.35 N ATOM 749 CA GLY A 47 2.840 -4.717 12.253 1.00 11.68 C ATOM 750 C GLY A 47 3.167 -5.917 11.433 1.00 11.14 C ATOM 751 O GLY A 47 4.037 -6.709 11.792 1.00 13.93 O ATOM 0 H GLY A 47 0.822 -5.034 12.208 1.00 9.35 H new ATOM 0 HA2 GLY A 47 3.511 -3.905 11.973 1.00 11.68 H new ATOM 0 HA3 GLY A 47 3.033 -4.943 13.302 1.00 11.68 H new ATOM 755 N LYS A 48 2.390 -6.193 10.370 1.00 10.47 N ATOM 756 CA LYS A 48 2.494 -7.423 9.649 1.00 8.82 C ATOM 757 C LYS A 48 2.484 -7.108 8.193 1.00 7.68 C ATOM 758 O LYS A 48 1.795 -6.173 7.788 1.00 6.47 O ATOM 759 CB LYS A 48 1.368 -8.446 9.876 1.00 9.74 C ATOM 760 CG LYS A 48 1.288 -9.726 9.042 1.00 14.14 C ATOM 761 CD LYS A 48 0.618 -10.892 9.772 1.00 16.32 C ATOM 762 CE LYS A 48 0.779 -12.249 9.084 1.00 20.04 C ATOM 763 NZ LYS A 48 0.254 -13.390 9.866 1.00 23.92 N ATOM 0 H LYS A 48 1.682 -5.555 10.007 1.00 10.47 H new ATOM 0 HA LYS A 48 3.411 -7.883 10.017 1.00 8.82 H new ATOM 0 HB2 LYS A 48 1.417 -8.749 10.922 1.00 9.74 H new ATOM 0 HB3 LYS A 48 0.424 -7.917 9.741 1.00 9.74 H new ATOM 0 HG2 LYS A 48 0.737 -9.518 8.125 1.00 14.14 H new ATOM 0 HG3 LYS A 48 2.295 -10.022 8.749 1.00 14.14 H new ATOM 0 HD2 LYS A 48 1.030 -10.958 10.779 1.00 16.32 H new ATOM 0 HD3 LYS A 48 -0.445 -10.676 9.876 1.00 16.32 H new ATOM 0 HE2 LYS A 48 0.270 -12.218 8.121 1.00 20.04 H new ATOM 0 HE3 LYS A 48 1.836 -12.418 8.881 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 0.400 -14.272 9.334 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 0.755 -13.447 10.776 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 -0.762 -13.254 10.039 1.00 23.92 H new ATOM 777 N GLN A 49 3.255 -7.916 7.443 1.00 8.89 N ATOM 778 CA GLN A 49 3.542 -7.613 6.075 1.00 7.18 C ATOM 779 C GLN A 49 2.645 -8.285 5.093 1.00 8.23 C ATOM 780 O GLN A 49 2.218 -9.425 5.270 1.00 9.70 O ATOM 781 CB GLN A 49 4.996 -8.027 5.789 1.00 11.67 C ATOM 782 CG GLN A 49 6.095 -7.246 6.512 1.00 15.82 C ATOM 783 CD GLN A 49 7.487 -7.832 6.328 1.00 20.21 C ATOM 784 OE1 GLN A 49 8.233 -7.332 5.488 1.00 23.23 O ATOM 785 NE2 GLN A 49 7.895 -8.849 7.134 1.00 20.67 N ATOM 0 H GLN A 49 3.679 -8.779 7.784 1.00 8.89 H new ATOM 0 HA GLN A 49 3.379 -6.543 5.947 1.00 7.18 H new ATOM 0 HB2 GLN A 49 5.105 -9.081 6.045 1.00 11.67 H new ATOM 0 HB3 GLN A 49 5.168 -7.940 4.716 1.00 11.67 H new ATOM 0 HG2 GLN A 49 6.094 -6.217 6.152 1.00 15.82 H new ATOM 0 HG3 GLN A 49 5.863 -7.212 7.577 1.00 15.82 H new ATOM 0 HE21 GLN A 49 7.253 -9.244 7.822 1.00 20.67 H new ATOM 0 HE22 GLN A 49 8.843 -9.217 7.051 1.00 20.67 H new ATOM 794 N LEU A 50 2.261 -7.521 4.055 1.00 6.51 N ATOM 795 CA LEU A 50 1.195 -7.923 3.190 1.00 7.41 C ATOM 796 C LEU A 50 1.673 -8.784 2.073 1.00 8.27 C ATOM 797 O LEU A 50 2.665 -8.559 1.380 1.00 8.34 O ATOM 798 CB LEU A 50 0.405 -6.734 2.617 1.00 7.13 C ATOM 799 CG LEU A 50 -0.326 -5.837 3.630 1.00 7.53 C ATOM 800 CD1 LEU A 50 -1.016 -4.621 2.990 1.00 9.11 C ATOM 801 CD2 LEU A 50 -1.217 -6.679 4.559 1.00 8.14 C ATOM 0 H LEU A 50 2.688 -6.626 3.815 1.00 6.51 H new ATOM 0 HA LEU A 50 0.522 -8.503 3.821 1.00 7.41 H new ATOM 0 HB2 LEU A 50 1.094 -6.111 2.046 1.00 7.13 H new ATOM 0 HB3 LEU A 50 -0.331 -7.122 1.913 1.00 7.13 H new ATOM 0 HG LEU A 50 0.425 -5.375 4.270 1.00 7.53 H new ATOM 0 HD11 LEU A 50 -1.511 -4.034 3.764 1.00 9.11 H new ATOM 0 HD12 LEU A 50 -0.272 -4.004 2.487 1.00 9.11 H new ATOM 0 HD13 LEU A 50 -1.755 -4.962 2.265 1.00 9.11 H new ATOM 0 HD21 LEU A 50 -1.725 -6.025 5.268 1.00 8.14 H new ATOM 0 HD22 LEU A 50 -1.957 -7.215 3.965 1.00 8.14 H new ATOM 0 HD23 LEU A 50 -0.601 -7.395 5.103 1.00 8.14 H new ATOM 813 N GLU A 51 0.929 -9.868 1.791 1.00 9.43 N ATOM 814 CA GLU A 51 1.340 -10.645 0.663 1.00 11.90 C ATOM 815 C GLU A 51 0.594 -10.294 -0.578 1.00 11.49 C ATOM 816 O GLU A 51 -0.538 -9.815 -0.558 1.00 9.88 O ATOM 817 CB GLU A 51 1.138 -12.124 1.035 1.00 16.56 C ATOM 818 CG GLU A 51 2.089 -12.479 2.180 1.00 26.06 C ATOM 819 CD GLU A 51 1.828 -13.891 2.683 1.00 29.86 C ATOM 820 OE1 GLU A 51 0.890 -14.133 3.489 1.00 33.44 O ATOM 821 OE2 GLU A 51 2.561 -14.839 2.293 1.00 32.13 O ATOM 0 H GLU A 51 0.105 -10.190 2.298 1.00 9.43 H new ATOM 0 HA GLU A 51 2.386 -10.437 0.438 1.00 11.90 H new ATOM 0 HB2 GLU A 51 0.105 -12.300 1.334 1.00 16.56 H new ATOM 0 HB3 GLU A 51 1.333 -12.760 0.172 1.00 16.56 H new ATOM 0 HG2 GLU A 51 3.121 -12.394 1.840 1.00 26.06 H new ATOM 0 HG3 GLU A 51 1.963 -11.768 2.997 1.00 26.06 H new ATOM 828 N ASP A 52 1.280 -10.420 -1.728 1.00 12.71 N ATOM 829 CA ASP A 52 0.976 -9.808 -2.985 1.00 16.56 C ATOM 830 C ASP A 52 -0.318 -10.164 -3.631 1.00 15.83 C ATOM 831 O ASP A 52 -1.161 -9.420 -4.131 1.00 17.21 O ATOM 832 CB ASP A 52 2.086 -10.041 -4.024 1.00 21.05 C ATOM 833 CG ASP A 52 3.390 -9.424 -3.540 1.00 25.12 C ATOM 834 OD1 ASP A 52 3.384 -8.170 -3.660 1.00 25.82 O ATOM 835 OD2 ASP A 52 4.285 -10.143 -3.021 1.00 28.37 O ATOM 0 H ASP A 52 2.118 -10.999 -1.781 1.00 12.71 H new ATOM 0 HA ASP A 52 0.892 -8.762 -2.690 1.00 16.56 H new ATOM 0 HB2 ASP A 52 2.220 -11.110 -4.192 1.00 21.05 H new ATOM 0 HB3 ASP A 52 1.799 -9.602 -4.980 1.00 21.05 H new ATOM 840 N GLY A 53 -0.590 -11.480 -3.580 1.00 15.00 N ATOM 841 CA GLY A 53 -1.693 -12.110 -4.237 1.00 11.77 C ATOM 842 C GLY A 53 -3.008 -11.733 -3.646 1.00 11.10 C ATOM 843 O GLY A 53 -4.009 -11.926 -4.335 1.00 11.25 O ATOM 0 H GLY A 53 -0.012 -12.137 -3.055 1.00 15.00 H new ATOM 0 HA2 GLY A 53 -1.683 -11.840 -5.293 1.00 11.77 H new ATOM 0 HA3 GLY A 53 -1.572 -13.192 -4.183 1.00 11.77 H new ATOM 847 N ARG A 54 -3.109 -11.292 -2.380 1.00 8.53 N ATOM 848 CA ARG A 54 -4.283 -11.298 -1.564 1.00 9.05 C ATOM 849 C ARG A 54 -5.068 -10.071 -1.881 1.00 8.96 C ATOM 850 O ARG A 54 -4.594 -9.085 -2.444 1.00 11.60 O ATOM 851 CB ARG A 54 -3.879 -11.471 -0.091 1.00 7.97 C ATOM 852 CG ARG A 54 -2.949 -12.639 0.245 1.00 9.62 C ATOM 853 CD ARG A 54 -3.598 -14.022 0.331 1.00 12.20 C ATOM 854 NE ARG A 54 -4.508 -14.199 1.497 1.00 18.23 N ATOM 855 CZ ARG A 54 -4.210 -14.537 2.785 1.00 22.08 C ATOM 856 NH1 ARG A 54 -3.019 -15.120 3.110 1.00 23.38 N ATOM 857 NH2 ARG A 54 -5.123 -14.455 3.796 1.00 25.50 N ATOM 0 H ARG A 54 -2.305 -10.900 -1.889 1.00 8.53 H new ATOM 0 HA ARG A 54 -4.941 -12.142 -1.770 1.00 9.05 H new ATOM 0 HB2 ARG A 54 -3.398 -10.550 0.238 1.00 7.97 H new ATOM 0 HB3 ARG A 54 -4.789 -11.583 0.498 1.00 7.97 H new ATOM 0 HG2 ARG A 54 -2.162 -12.677 -0.508 1.00 9.62 H new ATOM 0 HG3 ARG A 54 -2.466 -12.428 1.199 1.00 9.62 H new ATOM 0 HD2 ARG A 54 -4.160 -14.205 -0.585 1.00 12.20 H new ATOM 0 HD3 ARG A 54 -2.813 -14.777 0.379 1.00 12.20 H new ATOM 0 HE ARG A 54 -5.498 -14.045 1.305 1.00 18.23 H new ATOM 0 HH11 ARG A 54 -2.330 -15.312 2.383 1.00 23.38 H new ATOM 0 HH12 ARG A 54 -2.818 -15.364 4.080 1.00 23.38 H new ATOM 0 HH21 ARG A 54 -6.071 -14.131 3.602 1.00 25.50 H new ATOM 0 HH22 ARG A 54 -4.858 -14.718 4.745 1.00 25.50 H new ATOM 871 N THR A 55 -6.406 -10.001 -1.762 1.00 9.05 N ATOM 872 CA THR A 55 -7.173 -8.813 -1.975 1.00 9.03 C ATOM 873 C THR A 55 -7.193 -7.882 -0.812 1.00 8.15 C ATOM 874 O THR A 55 -6.665 -8.204 0.251 1.00 5.91 O ATOM 875 CB THR A 55 -8.569 -9.106 -2.438 1.00 11.15 C ATOM 876 OG1 THR A 55 -9.277 -9.954 -1.546 1.00 11.95 O ATOM 877 CG2 THR A 55 -8.611 -9.800 -3.810 1.00 11.71 C ATOM 0 H THR A 55 -6.977 -10.806 -1.507 1.00 9.05 H new ATOM 0 HA THR A 55 -6.646 -8.295 -2.776 1.00 9.03 H new ATOM 0 HB THR A 55 -9.036 -8.122 -2.490 1.00 11.15 H new ATOM 0 HG1 THR A 55 -10.116 -10.241 -1.964 1.00 11.95 H new ATOM 0 HG21 THR A 55 -9.647 -9.986 -4.092 1.00 11.71 H new ATOM 0 HG22 THR A 55 -8.141 -9.159 -4.556 1.00 11.71 H new ATOM 0 HG23 THR A 55 -8.074 -10.747 -3.755 1.00 11.71 H new ATOM 885 N LEU A 56 -7.734 -6.654 -0.911 1.00 6.91 N ATOM 886 CA LEU A 56 -8.028 -5.862 0.242 1.00 8.29 C ATOM 887 C LEU A 56 -9.157 -6.359 1.078 1.00 8.05 C ATOM 888 O LEU A 56 -9.292 -6.175 2.287 1.00 10.17 O ATOM 889 CB LEU A 56 -8.330 -4.457 -0.307 1.00 6.60 C ATOM 890 CG LEU A 56 -7.140 -3.705 -0.925 1.00 7.73 C ATOM 891 CD1 LEU A 56 -7.570 -2.515 -1.800 1.00 8.64 C ATOM 892 CD2 LEU A 56 -6.165 -3.209 0.156 1.00 9.85 C ATOM 0 H LEU A 56 -7.969 -6.207 -1.797 1.00 6.91 H new ATOM 0 HA LEU A 56 -7.179 -5.891 0.925 1.00 8.29 H new ATOM 0 HB2 LEU A 56 -9.111 -4.544 -1.062 1.00 6.60 H new ATOM 0 HB3 LEU A 56 -8.736 -3.851 0.503 1.00 6.60 H new ATOM 0 HG LEU A 56 -6.639 -4.430 -1.566 1.00 7.73 H new ATOM 0 HD11 LEU A 56 -6.686 -2.025 -2.208 1.00 8.64 H new ATOM 0 HD12 LEU A 56 -8.196 -2.872 -2.618 1.00 8.64 H new ATOM 0 HD13 LEU A 56 -8.133 -1.804 -1.196 1.00 8.64 H new ATOM 0 HD21 LEU A 56 -5.336 -2.682 -0.316 1.00 9.85 H new ATOM 0 HD22 LEU A 56 -6.686 -2.533 0.833 1.00 9.85 H new ATOM 0 HD23 LEU A 56 -5.781 -4.060 0.718 1.00 9.85 H new ATOM 904 N SER A 57 -10.067 -7.122 0.446 1.00 8.92 N ATOM 905 CA SER A 57 -11.090 -7.911 1.060 1.00 9.00 C ATOM 906 C SER A 57 -10.697 -8.946 2.057 1.00 9.44 C ATOM 907 O SER A 57 -11.276 -9.146 3.124 1.00 10.91 O ATOM 908 CB SER A 57 -12.002 -8.515 -0.022 1.00 10.32 C ATOM 909 OG SER A 57 -13.274 -8.898 0.479 1.00 13.59 O ATOM 0 H SER A 57 -10.088 -7.192 -0.571 1.00 8.92 H new ATOM 0 HA SER A 57 -11.612 -7.187 1.686 1.00 9.00 H new ATOM 0 HB2 SER A 57 -12.136 -7.789 -0.824 1.00 10.32 H new ATOM 0 HB3 SER A 57 -11.512 -9.385 -0.459 1.00 10.32 H new ATOM 0 HG SER A 57 -13.813 -9.273 -0.249 1.00 13.59 H new ATOM 915 N ASP A 58 -9.630 -9.643 1.627 1.00 9.11 N ATOM 916 CA ASP A 58 -9.034 -10.754 2.301 1.00 7.91 C ATOM 917 C ASP A 58 -8.607 -10.360 3.673 1.00 9.12 C ATOM 918 O ASP A 58 -9.024 -10.912 4.690 1.00 8.61 O ATOM 919 CB ASP A 58 -7.891 -11.252 1.401 1.00 8.41 C ATOM 920 CG ASP A 58 -7.259 -12.586 1.772 1.00 11.50 C ATOM 921 OD1 ASP A 58 -7.264 -13.037 2.949 1.00 10.05 O ATOM 922 OD2 ASP A 58 -6.873 -13.303 0.812 1.00 11.70 O ATOM 0 H ASP A 58 -9.154 -9.416 0.754 1.00 9.11 H new ATOM 0 HA ASP A 58 -9.735 -11.574 2.456 1.00 7.91 H new ATOM 0 HB2 ASP A 58 -8.269 -11.327 0.381 1.00 8.41 H new ATOM 0 HB3 ASP A 58 -7.107 -10.494 1.396 1.00 8.41 H new ATOM 927 N TYR A 59 -7.767 -9.309 3.669 1.00 7.97 N ATOM 928 CA TYR A 59 -7.130 -8.724 4.807 1.00 8.45 C ATOM 929 C TYR A 59 -8.008 -7.882 5.667 1.00 10.98 C ATOM 930 O TYR A 59 -7.731 -7.737 6.857 1.00 12.95 O ATOM 931 CB TYR A 59 -5.893 -7.901 4.408 1.00 7.94 C ATOM 932 CG TYR A 59 -4.762 -8.779 3.995 1.00 6.91 C ATOM 933 CD1 TYR A 59 -4.383 -9.867 4.744 1.00 6.98 C ATOM 934 CD2 TYR A 59 -4.004 -8.515 2.878 1.00 4.59 C ATOM 935 CE1 TYR A 59 -3.426 -10.759 4.319 1.00 6.52 C ATOM 936 CE2 TYR A 59 -2.962 -9.312 2.466 1.00 5.39 C ATOM 937 CZ TYR A 59 -2.682 -10.434 3.209 1.00 6.76 C ATOM 938 OH TYR A 59 -1.500 -11.135 2.889 1.00 7.63 O ATOM 0 H TYR A 59 -7.515 -8.833 2.803 1.00 7.97 H new ATOM 0 HA TYR A 59 -6.841 -9.588 5.405 1.00 8.45 H new ATOM 0 HB2 TYR A 59 -6.151 -7.229 3.590 1.00 7.94 H new ATOM 0 HB3 TYR A 59 -5.583 -7.278 5.247 1.00 7.94 H new ATOM 0 HD1 TYR A 59 -4.854 -10.028 5.702 1.00 6.98 H new ATOM 0 HD2 TYR A 59 -4.239 -7.637 2.295 1.00 4.59 H new ATOM 0 HE1 TYR A 59 -3.263 -11.689 4.843 1.00 6.52 H new ATOM 0 HE2 TYR A 59 -2.383 -9.065 1.588 1.00 5.39 H new ATOM 0 HH TYR A 59 -1.571 -12.059 3.209 1.00 7.63 H new ATOM 948 N ASN A 60 -9.128 -7.384 5.114 1.00 12.38 N ATOM 949 CA ASN A 60 -10.064 -6.434 5.631 1.00 13.94 C ATOM 950 C ASN A 60 -9.341 -5.149 5.844 1.00 14.16 C ATOM 951 O ASN A 60 -9.404 -4.573 6.929 1.00 14.26 O ATOM 952 CB ASN A 60 -10.880 -6.925 6.839 1.00 19.23 C ATOM 953 CG ASN A 60 -11.874 -8.025 6.491 1.00 22.65 C ATOM 954 OD1 ASN A 60 -12.917 -7.897 5.852 1.00 25.45 O ATOM 955 ND2 ASN A 60 -11.500 -9.251 6.946 1.00 24.09 N ATOM 0 H ASN A 60 -9.410 -7.691 4.183 1.00 12.38 H new ATOM 0 HA ASN A 60 -10.854 -6.277 4.896 1.00 13.94 H new ATOM 0 HB2 ASN A 60 -10.197 -7.292 7.605 1.00 19.23 H new ATOM 0 HB3 ASN A 60 -11.419 -6.082 7.271 1.00 19.23 H new ATOM 0 HD21 ASN A 60 -12.085 -10.065 6.757 1.00 24.09 H new ATOM 0 HD22 ASN A 60 -10.635 -9.356 7.476 1.00 24.09 H new ATOM 962 N ILE A 61 -8.705 -4.657 4.765 1.00 11.08 N ATOM 963 CA ILE A 61 -8.284 -3.298 4.624 1.00 11.78 C ATOM 964 C ILE A 61 -9.430 -2.555 4.028 1.00 13.74 C ATOM 965 O ILE A 61 -9.785 -2.917 2.908 1.00 14.60 O ATOM 966 CB ILE A 61 -7.027 -3.141 3.821 1.00 11.80 C ATOM 967 CG1 ILE A 61 -5.930 -4.085 4.342 1.00 11.56 C ATOM 968 CG2 ILE A 61 -6.656 -1.652 3.718 1.00 13.29 C ATOM 969 CD1 ILE A 61 -5.011 -4.685 3.280 1.00 11.42 C ATOM 0 H ILE A 61 -8.474 -5.233 3.955 1.00 11.08 H new ATOM 0 HA ILE A 61 -8.021 -2.893 5.601 1.00 11.78 H new ATOM 0 HB ILE A 61 -7.176 -3.460 2.789 1.00 11.80 H new ATOM 0 HG12 ILE A 61 -5.317 -3.539 5.059 1.00 11.56 H new ATOM 0 HG13 ILE A 61 -6.407 -4.900 4.886 1.00 11.56 H new ATOM 0 HG21 ILE A 61 -5.742 -1.544 3.134 1.00 13.29 H new ATOM 0 HG22 ILE A 61 -7.465 -1.108 3.230 1.00 13.29 H new ATOM 0 HG23 ILE A 61 -6.498 -1.247 4.717 1.00 13.29 H new ATOM 0 HD11 ILE A 61 -4.277 -5.333 3.758 1.00 11.42 H new ATOM 0 HD12 ILE A 61 -5.603 -5.267 2.573 1.00 11.42 H new ATOM 0 HD13 ILE A 61 -4.497 -3.884 2.749 1.00 11.42 H new ATOM 981 N GLN A 62 -10.052 -1.634 4.787 1.00 13.97 N ATOM 982 CA GLN A 62 -11.171 -0.884 4.307 1.00 15.52 C ATOM 983 C GLN A 62 -10.948 0.561 4.022 1.00 13.94 C ATOM 984 O GLN A 62 -9.806 1.016 3.982 1.00 12.15 O ATOM 985 CB GLN A 62 -12.258 -1.031 5.384 1.00 19.53 C ATOM 986 CG GLN A 62 -12.864 -2.435 5.341 1.00 26.38 C ATOM 987 CD GLN A 62 -14.105 -2.579 6.211 1.00 30.61 C ATOM 988 OE1 GLN A 62 -14.162 -3.590 6.909 1.00 33.23 O ATOM 989 NE2 GLN A 62 -15.189 -1.773 6.052 1.00 32.71 N ATOM 0 H GLN A 62 -9.776 -1.408 5.742 1.00 13.97 H new ATOM 0 HA GLN A 62 -11.431 -1.289 3.329 1.00 15.52 H new ATOM 0 HB2 GLN A 62 -11.831 -0.842 6.369 1.00 19.53 H new ATOM 0 HB3 GLN A 62 -13.038 -0.286 5.227 1.00 19.53 H new ATOM 0 HG2 GLN A 62 -13.120 -2.682 4.311 1.00 26.38 H new ATOM 0 HG3 GLN A 62 -12.115 -3.157 5.665 1.00 26.38 H new ATOM 0 HE21 GLN A 62 -15.123 -0.939 5.469 1.00 32.71 H new ATOM 0 HE22 GLN A 62 -16.068 -2.003 6.516 1.00 32.71 H new ATOM 998 N LYS A 63 -12.042 1.344 4.013 1.00 11.73 N ATOM 999 CA LYS A 63 -12.159 2.769 4.001 1.00 11.97 C ATOM 1000 C LYS A 63 -11.567 3.449 5.188 1.00 10.41 C ATOM 1001 O LYS A 63 -11.939 3.086 6.303 1.00 9.59 O ATOM 1002 CB LYS A 63 -13.601 3.165 3.643 1.00 13.73 C ATOM 1003 CG LYS A 63 -14.747 2.955 4.635 1.00 16.98 C ATOM 1004 CD LYS A 63 -16.085 3.526 4.161 1.00 20.19 C ATOM 1005 CE LYS A 63 -16.014 5.055 4.130 1.00 23.42 C ATOM 1006 NZ LYS A 63 -17.393 5.564 3.957 1.00 25.97 N ATOM 0 H LYS A 63 -12.967 0.914 4.014 1.00 11.73 H new ATOM 0 HA LYS A 63 -11.523 3.161 3.208 1.00 11.97 H new ATOM 0 HB2 LYS A 63 -13.587 4.225 3.391 1.00 13.73 H new ATOM 0 HB3 LYS A 63 -13.864 2.625 2.733 1.00 13.73 H new ATOM 0 HG2 LYS A 63 -14.863 1.887 4.821 1.00 16.98 H new ATOM 0 HG3 LYS A 63 -14.482 3.417 5.586 1.00 16.98 H new ATOM 0 HD2 LYS A 63 -16.323 3.144 3.168 1.00 20.19 H new ATOM 0 HD3 LYS A 63 -16.885 3.203 4.827 1.00 20.19 H new ATOM 0 HE2 LYS A 63 -15.578 5.437 5.053 1.00 23.42 H new ATOM 0 HE3 LYS A 63 -15.376 5.392 3.313 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 -17.379 6.604 3.932 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 -17.788 5.202 3.066 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 -17.983 5.245 4.752 1.00 25.97 H new ATOM 1020 N GLU A 64 -10.656 4.394 4.895 1.00 10.04 N ATOM 1021 CA GLU A 64 -9.807 5.020 5.861 1.00 10.94 C ATOM 1022 C GLU A 64 -8.593 4.348 6.404 1.00 9.74 C ATOM 1023 O GLU A 64 -7.823 4.901 7.188 1.00 9.42 O ATOM 1024 CB GLU A 64 -10.552 5.682 7.032 1.00 18.31 C ATOM 1025 CG GLU A 64 -11.183 7.012 6.613 1.00 24.16 C ATOM 1026 CD GLU A 64 -11.831 7.855 7.702 1.00 29.00 C ATOM 1027 OE1 GLU A 64 -13.035 7.637 8.001 1.00 31.72 O ATOM 1028 OE2 GLU A 64 -11.127 8.698 8.320 1.00 32.61 O ATOM 0 H GLU A 64 -10.505 4.736 3.946 1.00 10.04 H new ATOM 0 HA GLU A 64 -9.394 5.739 5.154 1.00 10.94 H new ATOM 0 HB2 GLU A 64 -11.327 5.009 7.399 1.00 18.31 H new ATOM 0 HB3 GLU A 64 -9.860 5.850 7.857 1.00 18.31 H new ATOM 0 HG2 GLU A 64 -10.411 7.615 6.135 1.00 24.16 H new ATOM 0 HG3 GLU A 64 -11.938 6.802 5.855 1.00 24.16 H new ATOM 1035 N SER A 65 -8.214 3.138 5.957 1.00 6.85 N ATOM 1036 CA SER A 65 -7.119 2.377 6.474 1.00 6.90 C ATOM 1037 C SER A 65 -5.786 2.888 6.049 1.00 4.72 C ATOM 1038 O SER A 65 -5.573 2.984 4.841 1.00 3.91 O ATOM 1039 CB SER A 65 -7.297 0.888 6.130 1.00 7.28 C ATOM 1040 OG SER A 65 -6.613 0.119 7.109 1.00 10.56 O ATOM 0 H SER A 65 -8.698 2.665 5.194 1.00 6.85 H new ATOM 0 HA SER A 65 -7.136 2.492 7.558 1.00 6.90 H new ATOM 0 HB2 SER A 65 -8.355 0.626 6.113 1.00 7.28 H new ATOM 0 HB3 SER A 65 -6.900 0.678 5.137 1.00 7.28 H new ATOM 0 HG SER A 65 -6.846 -0.827 7.003 1.00 10.56 H new ATOM 1046 N THR A 66 -4.854 3.249 6.949 1.00 4.48 N ATOM 1047 CA THR A 66 -3.560 3.696 6.537 1.00 3.80 C ATOM 1048 C THR A 66 -2.496 2.663 6.682 1.00 4.60 C ATOM 1049 O THR A 66 -2.262 2.151 7.775 1.00 5.33 O ATOM 1050 CB THR A 66 -3.081 4.941 7.223 1.00 2.85 C ATOM 1051 OG1 THR A 66 -4.100 5.925 7.307 1.00 2.15 O ATOM 1052 CG2 THR A 66 -1.931 5.646 6.485 1.00 3.40 C ATOM 0 H THR A 66 -4.996 3.232 7.959 1.00 4.48 H new ATOM 0 HA THR A 66 -3.721 3.916 5.482 1.00 3.80 H new ATOM 0 HB THR A 66 -2.759 4.583 8.201 1.00 2.85 H new ATOM 0 HG1 THR A 66 -3.750 6.720 7.761 1.00 2.15 H new ATOM 0 HG21 THR A 66 -1.636 6.538 7.038 1.00 3.40 H new ATOM 0 HG22 THR A 66 -1.080 4.970 6.407 1.00 3.40 H new ATOM 0 HG23 THR A 66 -2.261 5.931 5.486 1.00 3.40 H new ATOM 1060 N LEU A 67 -1.883 2.272 5.550 1.00 4.17 N ATOM 1061 CA LEU A 67 -0.865 1.272 5.457 1.00 3.85 C ATOM 1062 C LEU A 67 0.424 1.988 5.673 1.00 3.80 C ATOM 1063 O LEU A 67 0.564 3.187 5.437 1.00 5.54 O ATOM 1064 CB LEU A 67 -0.783 0.644 4.056 1.00 7.18 C ATOM 1065 CG LEU A 67 -2.044 -0.097 3.579 1.00 9.67 C ATOM 1066 CD1 LEU A 67 -1.739 -0.665 2.183 1.00 11.66 C ATOM 1067 CD2 LEU A 67 -2.533 -1.139 4.598 1.00 8.12 C ATOM 0 H LEU A 67 -2.113 2.680 4.644 1.00 4.17 H new ATOM 0 HA LEU A 67 -1.077 0.481 6.176 1.00 3.85 H new ATOM 0 HB2 LEU A 67 -0.554 1.432 3.338 1.00 7.18 H new ATOM 0 HB3 LEU A 67 0.054 -0.054 4.040 1.00 7.18 H new ATOM 0 HG LEU A 67 -2.890 0.586 3.500 1.00 9.67 H new ATOM 0 HD11 LEU A 67 -2.612 -1.200 1.809 1.00 11.66 H new ATOM 0 HD12 LEU A 67 -1.495 0.151 1.503 1.00 11.66 H new ATOM 0 HD13 LEU A 67 -0.893 -1.350 2.246 1.00 11.66 H new ATOM 0 HD21 LEU A 67 -3.425 -1.633 4.213 1.00 8.12 H new ATOM 0 HD22 LEU A 67 -1.751 -1.880 4.765 1.00 8.12 H new ATOM 0 HD23 LEU A 67 -2.770 -0.644 5.540 1.00 8.12 H new ATOM 1079 N HIS A 68 1.493 1.268 6.055 1.00 2.94 N ATOM 1080 CA HIS A 68 2.803 1.831 6.164 1.00 4.17 C ATOM 1081 C HIS A 68 3.621 1.246 5.064 1.00 5.32 C ATOM 1082 O HIS A 68 3.602 0.054 4.762 1.00 7.70 O ATOM 1083 CB HIS A 68 3.324 1.464 7.564 1.00 5.57 C ATOM 1084 CG HIS A 68 3.274 2.687 8.431 1.00 9.95 C ATOM 1085 ND1 HIS A 68 4.148 3.748 8.309 1.00 13.74 N ATOM 1086 CD2 HIS A 68 2.174 3.172 9.067 1.00 12.79 C ATOM 1087 CE1 HIS A 68 3.609 4.784 9.007 1.00 14.75 C ATOM 1088 NE2 HIS A 68 2.390 4.489 9.418 1.00 16.30 N ATOM 0 H HIS A 68 1.447 0.277 6.293 1.00 2.94 H new ATOM 0 HA HIS A 68 2.833 2.916 6.063 1.00 4.17 H new ATOM 0 HB2 HIS A 68 2.717 0.669 7.997 1.00 5.57 H new ATOM 0 HB3 HIS A 68 4.345 1.087 7.501 1.00 5.57 H new ATOM 0 HD2 HIS A 68 1.272 2.613 9.266 1.00 12.79 H new ATOM 0 HE1 HIS A 68 4.111 5.721 9.199 1.00 14.75 H new ATOM 0 HE2 HIS A 68 1.739 5.110 9.898 1.00 16.30 H new ATOM 1096 N LEU A 69 4.424 2.088 4.389 1.00 5.29 N ATOM 1097 CA LEU A 69 5.383 1.570 3.463 1.00 3.97 C ATOM 1098 C LEU A 69 6.726 1.688 4.099 1.00 5.07 C ATOM 1099 O LEU A 69 7.090 2.665 4.751 1.00 4.34 O ATOM 1100 CB LEU A 69 5.353 2.510 2.246 1.00 6.08 C ATOM 1101 CG LEU A 69 6.347 2.380 1.080 1.00 7.37 C ATOM 1102 CD1 LEU A 69 6.272 0.971 0.468 1.00 9.96 C ATOM 1103 CD2 LEU A 69 5.961 3.425 0.019 1.00 6.87 C ATOM 0 H LEU A 69 4.412 3.104 4.480 1.00 5.29 H new ATOM 0 HA LEU A 69 5.176 0.537 3.185 1.00 3.97 H new ATOM 0 HB2 LEU A 69 4.355 2.432 1.816 1.00 6.08 H new ATOM 0 HB3 LEU A 69 5.455 3.524 2.632 1.00 6.08 H new ATOM 0 HG LEU A 69 7.365 2.544 1.434 1.00 7.37 H new ATOM 0 HD11 LEU A 69 6.981 0.894 -0.356 1.00 9.96 H new ATOM 0 HD12 LEU A 69 6.518 0.230 1.229 1.00 9.96 H new ATOM 0 HD13 LEU A 69 5.263 0.789 0.097 1.00 9.96 H new ATOM 0 HD21 LEU A 69 6.649 3.359 -0.824 1.00 6.87 H new ATOM 0 HD22 LEU A 69 4.945 3.235 -0.326 1.00 6.87 H new ATOM 0 HD23 LEU A 69 6.016 4.423 0.454 1.00 6.87 H new ATOM 1115 N VAL A 70 7.535 0.637 3.875 1.00 4.29 N ATOM 1116 CA VAL A 70 8.938 0.535 4.133 1.00 6.26 C ATOM 1117 C VAL A 70 9.609 0.396 2.809 1.00 9.22 C ATOM 1118 O VAL A 70 9.065 -0.313 1.965 1.00 9.36 O ATOM 1119 CB VAL A 70 9.282 -0.449 5.212 1.00 8.69 C ATOM 1120 CG1 VAL A 70 10.778 -0.807 5.202 1.00 9.76 C ATOM 1121 CG2 VAL A 70 8.912 0.278 6.516 1.00 8.54 C ATOM 0 H VAL A 70 7.168 -0.226 3.473 1.00 4.29 H new ATOM 0 HA VAL A 70 9.339 1.436 4.597 1.00 6.26 H new ATOM 0 HB VAL A 70 8.752 -1.393 5.083 1.00 8.69 H new ATOM 0 HG11 VAL A 70 10.986 -1.522 5.998 1.00 9.76 H new ATOM 0 HG12 VAL A 70 11.040 -1.248 4.240 1.00 9.76 H new ATOM 0 HG13 VAL A 70 11.369 0.095 5.360 1.00 9.76 H new ATOM 0 HG21 VAL A 70 9.130 -0.368 7.367 1.00 8.54 H new ATOM 0 HG22 VAL A 70 9.494 1.196 6.599 1.00 8.54 H new ATOM 0 HG23 VAL A 70 7.850 0.522 6.508 1.00 8.54 H new ATOM 1131 N LEU A 71 10.770 1.029 2.561 1.00 12.71 N ATOM 1132 CA LEU A 71 11.541 0.980 1.358 1.00 16.06 C ATOM 1133 C LEU A 71 12.877 0.399 1.670 1.00 18.09 C ATOM 1134 O LEU A 71 13.486 0.866 2.631 1.00 19.26 O ATOM 1135 CB LEU A 71 11.743 2.329 0.649 1.00 17.10 C ATOM 1136 CG LEU A 71 10.530 2.978 -0.038 1.00 19.37 C ATOM 1137 CD1 LEU A 71 10.847 4.326 -0.707 1.00 19.57 C ATOM 1138 CD2 LEU A 71 9.876 2.057 -1.083 1.00 17.51 C ATOM 0 H LEU A 71 11.205 1.626 3.265 1.00 12.71 H new ATOM 0 HA LEU A 71 10.966 0.366 0.665 1.00 16.06 H new ATOM 0 HB2 LEU A 71 12.128 3.037 1.383 1.00 17.10 H new ATOM 0 HB3 LEU A 71 12.520 2.196 -0.104 1.00 17.10 H new ATOM 0 HG LEU A 71 9.831 3.155 0.780 1.00 19.37 H new ATOM 0 HD11 LEU A 71 9.944 4.723 -1.171 1.00 19.57 H new ATOM 0 HD12 LEU A 71 11.209 5.029 0.044 1.00 19.57 H new ATOM 0 HD13 LEU A 71 11.613 4.183 -1.469 1.00 19.57 H new ATOM 0 HD21 LEU A 71 9.025 2.567 -1.536 1.00 17.51 H new ATOM 0 HD22 LEU A 71 10.604 1.809 -1.856 1.00 17.51 H new ATOM 0 HD23 LEU A 71 9.535 1.142 -0.599 1.00 17.51 H new ATOM 1150 N ARG A 72 13.282 -0.582 0.843 1.00 21.47 N ATOM 1151 CA ARG A 72 14.613 -1.106 0.844 1.00 25.83 C ATOM 1152 C ARG A 72 15.506 -0.210 0.057 1.00 27.74 C ATOM 1153 O ARG A 72 15.030 0.730 -0.576 1.00 30.65 O ATOM 1154 CB ARG A 72 14.681 -2.512 0.222 1.00 28.49 C ATOM 1155 CG ARG A 72 14.467 -2.536 -1.292 1.00 31.79 C ATOM 1156 CD ARG A 72 14.320 -3.940 -1.882 1.00 34.05 C ATOM 1157 NE ARG A 72 14.090 -3.846 -3.351 1.00 35.08 N ATOM 1158 CZ ARG A 72 13.638 -4.879 -4.120 1.00 34.67 C ATOM 1159 NH1 ARG A 72 13.231 -6.030 -3.509 1.00 35.02 N ATOM 1160 NH2 ARG A 72 13.669 -4.772 -5.481 1.00 34.97 N ATOM 0 H ARG A 72 12.669 -1.022 0.157 1.00 21.47 H new ATOM 0 HA ARG A 72 14.933 -1.166 1.884 1.00 25.83 H new ATOM 0 HB2 ARG A 72 15.653 -2.951 0.448 1.00 28.49 H new ATOM 0 HB3 ARG A 72 13.929 -3.143 0.695 1.00 28.49 H new ATOM 0 HG2 ARG A 72 13.574 -1.958 -1.531 1.00 31.79 H new ATOM 0 HG3 ARG A 72 15.308 -2.037 -1.775 1.00 31.79 H new ATOM 0 HD2 ARG A 72 15.218 -4.525 -1.681 1.00 34.05 H new ATOM 0 HD3 ARG A 72 13.488 -4.459 -1.406 1.00 34.05 H new ATOM 0 HE ARG A 72 14.282 -2.956 -3.810 1.00 35.08 H new ATOM 0 HH11 ARG A 72 13.267 -6.108 -2.493 1.00 35.02 H new ATOM 0 HH12 ARG A 72 12.890 -6.812 -4.069 1.00 35.02 H new ATOM 0 HH21 ARG A 72 14.029 -3.923 -5.918 1.00 34.97 H new ATOM 0 HH22 ARG A 72 13.333 -5.541 -6.061 1.00 34.97 H new ATOM 1174 N LEU A 73 16.832 -0.431 0.106 1.00 28.93 N ATOM 1175 CA LEU A 73 17.830 0.380 -0.519 1.00 30.76 C ATOM 1176 C LEU A 73 18.441 -0.344 -1.670 1.00 32.18 C ATOM 1177 O LEU A 73 18.830 0.224 -2.689 1.00 32.31 O ATOM 1178 CB LEU A 73 18.965 0.615 0.492 1.00 30.53 C ATOM 1179 CG LEU A 73 20.224 1.348 -0.001 1.00 30.16 C ATOM 1180 CD1 LEU A 73 19.842 2.810 -0.287 1.00 29.11 C ATOM 1181 CD2 LEU A 73 21.396 1.349 0.995 1.00 29.57 C ATOM 0 H LEU A 73 17.230 -1.222 0.612 1.00 28.93 H new ATOM 0 HA LEU A 73 17.366 1.309 -0.852 1.00 30.76 H new ATOM 0 HB2 LEU A 73 18.556 1.179 1.330 1.00 30.53 H new ATOM 0 HB3 LEU A 73 19.273 -0.355 0.881 1.00 30.53 H new ATOM 0 HG LEU A 73 20.569 0.811 -0.885 1.00 30.16 H new ATOM 0 HD11 LEU A 73 20.719 3.353 -0.639 1.00 29.11 H new ATOM 0 HD12 LEU A 73 19.066 2.840 -1.051 1.00 29.11 H new ATOM 0 HD13 LEU A 73 19.470 3.274 0.626 1.00 29.11 H new ATOM 0 HD21 LEU A 73 22.240 1.888 0.563 1.00 29.57 H new ATOM 0 HD22 LEU A 73 21.088 1.838 1.919 1.00 29.57 H new ATOM 0 HD23 LEU A 73 21.692 0.322 1.209 1.00 29.57 H new ATOM 1193 N ARG A 74 18.667 -1.649 -1.438 1.00 33.82 N ATOM 1194 CA ARG A 74 19.403 -2.438 -2.376 1.00 35.33 C ATOM 1195 C ARG A 74 19.070 -3.878 -2.186 1.00 36.22 C ATOM 1196 O ARG A 74 17.983 -4.229 -2.641 1.00 36.70 O ATOM 1197 CB ARG A 74 20.933 -2.290 -2.308 1.00 36.91 C ATOM 1198 CG ARG A 74 21.535 -2.746 -3.638 1.00 38.62 C ATOM 1199 CD ARG A 74 23.056 -2.614 -3.737 1.00 39.75 C ATOM 1200 NE ARG A 74 23.575 -3.406 -4.888 1.00 41.13 N ATOM 1201 CZ ARG A 74 23.301 -4.739 -4.986 1.00 41.91 C ATOM 1202 NH1 ARG A 74 23.089 -5.569 -3.923 1.00 42.75 N ATOM 1203 NH2 ARG A 74 23.248 -5.385 -6.187 1.00 41.93 N ATOM 0 H ARG A 74 18.345 -2.153 -0.612 1.00 33.82 H new ATOM 0 HA ARG A 74 19.101 -2.062 -3.353 1.00 35.33 H new ATOM 0 HB2 ARG A 74 21.203 -1.253 -2.108 1.00 36.91 H new ATOM 0 HB3 ARG A 74 21.333 -2.887 -1.489 1.00 36.91 H new ATOM 0 HG2 ARG A 74 21.264 -3.789 -3.804 1.00 38.62 H new ATOM 0 HG3 ARG A 74 21.082 -2.167 -4.443 1.00 38.62 H new ATOM 0 HD2 ARG A 74 23.329 -1.566 -3.857 1.00 39.75 H new ATOM 0 HD3 ARG A 74 23.518 -2.960 -2.812 1.00 39.75 H new ATOM 0 HE ARG A 74 24.138 -2.949 -5.606 1.00 41.13 H new ATOM 0 HH11 ARG A 74 23.131 -5.201 -2.973 1.00 42.75 H new ATOM 0 HH12 ARG A 74 22.889 -6.557 -4.079 1.00 42.75 H new ATOM 0 HH21 ARG A 74 23.416 -4.870 -7.051 1.00 41.93 H new ATOM 0 HH22 ARG A 74 23.040 -6.383 -6.221 1.00 41.93 H new ATOM 1217 N GLY A 75 19.820 -4.772 -1.518 1.00 36.31 N ATOM 1218 CA GLY A 75 19.485 -6.162 -1.495 1.00 36.07 C ATOM 1219 C GLY A 75 18.682 -6.508 -0.288 1.00 36.16 C ATOM 1220 O GLY A 75 18.933 -5.967 0.788 1.00 36.26 O ATOM 0 H GLY A 75 20.661 -4.532 -0.992 1.00 36.31 H new ATOM 0 HA2 GLY A 75 18.923 -6.417 -2.393 1.00 36.07 H new ATOM 0 HA3 GLY A 75 20.397 -6.758 -1.510 1.00 36.07 H new ATOM 1224 N GLY A 76 17.714 -7.417 -0.500 1.00 36.05 N ATOM 1225 CA GLY A 76 17.196 -8.326 0.474 1.00 36.19 C ATOM 1226 C GLY A 76 16.793 -9.573 -0.300 1.00 36.20 C ATOM 1227 O GLY A 76 17.517 -10.603 -0.333 1.00 36.13 O ATOM 1228 OXT GLY A 76 15.647 -9.567 -0.824 1.00 36.27 O ATOM 0 H GLY A 76 17.265 -7.523 -1.410 1.00 36.05 H new ATOM 0 HA2 GLY A 76 17.946 -8.560 1.230 1.00 36.19 H new ATOM 0 HA3 GLY A 76 16.341 -7.896 0.996 1.00 36.19 H new TER 1232 GLY A 76