USER MOD reduce.3.24.130724 H: found=0, std=0, add=587, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 586 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 7 THR OG1 : rot 132:sc= 1.85 USER MOD Set 1.2: A 9 THR OG1 : rot 180:sc= 0.707 USER MOD Single : A 1 MET CE :methyl -151:sc= 0 (180deg=-0.175) USER MOD Single : A 1 MET N :NH3+ 142:sc= 1.24 (180deg=0.521) USER MOD Single : A 2 GLN : amide:sc= -0.88 K(o=-0.88,f=-5!) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ -105:sc= 0.971 (180deg=-0.304!) USER MOD Single : A 12 THR OG1 : rot 180:sc= -0.0122 USER MOD Single : A 14 THR OG1 : rot -98:sc= 0.026 USER MOD Single : A 20 SER OG : rot 180:sc= -0.161 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -0.333 K(o=-0.33,f=-1.5) USER MOD Single : A 27 LYS NZ :NH3+ 168:sc= 1.31 (180deg=1.22) USER MOD Single : A 29 LYS NZ :NH3+ -136:sc= 0 (180deg=-0.0215) USER MOD Single : A 31 GLN : amide:sc= -0.143 X(o=-0.14,f=-0.56) USER MOD Single : A 33 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.0102) USER MOD Single : A 40 GLN : amide:sc= 0 K(o=0,f=-0.56) USER MOD Single : A 41 GLN : amide:sc= -1.15 K(o=-1.1,f=-5.7!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc=-0.00772 X(o=-0.0077,f=0) USER MOD Single : A 55 THR OG1 : rot -60:sc= 1.12 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 180:sc= 0.37 USER MOD Single : A 60 ASN : amide:sc= -0.177 X(o=-0.18,f=-0.17) USER MOD Single : A 62 GLN : amide:sc= 0 K(o=0,f=-1) USER MOD Single : A 63 LYS NZ :NH3+ 159:sc= 1.23 (180deg=0.894) USER MOD Single : A 65 SER OG : rot 74:sc= 0.32 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HE2:sc= 0.0709 K(o=0.071,f=-0.48) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 13.098 -3.975 -2.838 1.00 0.78 N ATOM 2 CA MET A 1 12.813 -4.808 -1.649 1.00 0.70 C ATOM 3 C MET A 1 11.433 -5.367 -1.726 1.00 0.62 C ATOM 4 O MET A 1 10.675 -4.947 -2.599 1.00 0.68 O ATOM 5 CB MET A 1 12.899 -4.125 -0.275 1.00 0.75 C ATOM 6 CG MET A 1 11.879 -3.039 0.074 1.00 0.79 C ATOM 7 SD MET A 1 12.030 -1.510 -0.896 1.00 1.10 S ATOM 8 CE MET A 1 11.056 -0.422 0.183 1.00 0.84 C ATOM 0 H1 MET A 1 13.660 -3.147 -2.555 1.00 0.78 H new ATOM 0 H2 MET A 1 13.632 -4.534 -3.534 1.00 0.78 H new ATOM 0 H3 MET A 1 12.203 -3.658 -3.262 1.00 0.78 H new ATOM 0 HA MET A 1 13.609 -5.551 -1.695 1.00 0.70 H new ATOM 0 HB2 MET A 1 12.826 -4.903 0.485 1.00 0.75 H new ATOM 0 HB3 MET A 1 13.892 -3.685 -0.187 1.00 0.75 H new ATOM 0 HG2 MET A 1 10.877 -3.444 -0.066 1.00 0.79 H new ATOM 0 HG3 MET A 1 11.979 -2.793 1.131 1.00 0.79 H new ATOM 0 HE1 MET A 1 10.593 0.363 -0.415 1.00 0.84 H new ATOM 0 HE2 MET A 1 10.281 -1.004 0.682 1.00 0.84 H new ATOM 0 HE3 MET A 1 11.709 0.028 0.931 1.00 0.84 H new ATOM 20 N GLN A 2 11.069 -6.355 -0.888 1.00 0.59 N ATOM 21 CA GLN A 2 9.744 -6.890 -0.874 1.00 0.56 C ATOM 22 C GLN A 2 8.917 -6.347 0.240 1.00 0.50 C ATOM 23 O GLN A 2 9.175 -6.578 1.421 1.00 0.60 O ATOM 24 CB GLN A 2 9.742 -8.418 -0.692 1.00 0.71 C ATOM 25 CG GLN A 2 10.395 -9.195 -1.837 1.00 1.15 C ATOM 26 CD GLN A 2 10.425 -10.704 -1.640 1.00 1.30 C ATOM 27 OE1 GLN A 2 9.349 -11.298 -1.640 1.00 1.87 O ATOM 28 NE2 GLN A 2 11.617 -11.351 -1.532 1.00 1.72 N ATOM 0 H GLN A 2 11.701 -6.787 -0.214 1.00 0.59 H new ATOM 0 HA GLN A 2 9.326 -6.604 -1.839 1.00 0.56 H new ATOM 0 HB2 GLN A 2 10.259 -8.661 0.236 1.00 0.71 H new ATOM 0 HB3 GLN A 2 8.712 -8.757 -0.581 1.00 0.71 H new ATOM 0 HG2 GLN A 2 9.861 -8.973 -2.761 1.00 1.15 H new ATOM 0 HG3 GLN A 2 11.417 -8.838 -1.965 1.00 1.15 H new ATOM 0 HE21 GLN A 2 12.488 -10.820 -1.536 1.00 1.72 H new ATOM 0 HE22 GLN A 2 11.640 -12.367 -1.447 1.00 1.72 H new ATOM 37 N ILE A 3 7.763 -5.720 -0.047 1.00 0.44 N ATOM 38 CA ILE A 3 6.861 -5.132 0.894 1.00 0.42 C ATOM 39 C ILE A 3 5.642 -5.980 1.013 1.00 0.40 C ATOM 40 O ILE A 3 5.136 -6.548 0.045 1.00 0.50 O ATOM 41 CB ILE A 3 6.441 -3.699 0.745 1.00 0.48 C ATOM 42 CG1 ILE A 3 5.900 -3.346 -0.651 1.00 0.55 C ATOM 43 CG2 ILE A 3 7.651 -2.793 1.032 1.00 0.61 C ATOM 44 CD1 ILE A 3 5.181 -1.998 -0.655 1.00 0.72 C ATOM 0 H ILE A 3 7.437 -5.617 -1.008 1.00 0.44 H new ATOM 0 HA ILE A 3 7.480 -5.098 1.791 1.00 0.42 H new ATOM 0 HB ILE A 3 5.627 -3.543 1.453 1.00 0.48 H new ATOM 0 HG12 ILE A 3 6.724 -3.321 -1.365 1.00 0.55 H new ATOM 0 HG13 ILE A 3 5.214 -4.125 -0.983 1.00 0.55 H new ATOM 0 HG21 ILE A 3 7.357 -1.749 0.926 1.00 0.61 H new ATOM 0 HG22 ILE A 3 8.005 -2.969 2.048 1.00 0.61 H new ATOM 0 HG23 ILE A 3 8.450 -3.018 0.325 1.00 0.61 H new ATOM 0 HD11 ILE A 3 4.814 -1.785 -1.659 1.00 0.72 H new ATOM 0 HD12 ILE A 3 4.341 -2.031 0.039 1.00 0.72 H new ATOM 0 HD13 ILE A 3 5.874 -1.215 -0.348 1.00 0.72 H new ATOM 56 N PHE A 4 4.995 -6.053 2.191 1.00 0.37 N ATOM 57 CA PHE A 4 3.846 -6.851 2.483 1.00 0.38 C ATOM 58 C PHE A 4 2.671 -5.937 2.539 1.00 0.39 C ATOM 59 O PHE A 4 2.605 -4.975 3.302 1.00 0.60 O ATOM 60 CB PHE A 4 4.048 -7.688 3.757 1.00 0.45 C ATOM 61 CG PHE A 4 5.391 -8.326 3.656 1.00 0.51 C ATOM 62 CD1 PHE A 4 5.685 -9.299 2.730 1.00 1.30 C ATOM 63 CD2 PHE A 4 6.318 -8.075 4.641 1.00 1.16 C ATOM 64 CE1 PHE A 4 6.845 -10.033 2.811 1.00 1.40 C ATOM 65 CE2 PHE A 4 7.491 -8.784 4.749 1.00 1.23 C ATOM 66 CZ PHE A 4 7.751 -9.750 3.805 1.00 0.85 C ATOM 0 H PHE A 4 5.301 -5.512 3.000 1.00 0.37 H new ATOM 0 HA PHE A 4 3.673 -7.592 1.702 1.00 0.38 H new ATOM 0 HB2 PHE A 4 3.987 -7.059 4.645 1.00 0.45 H new ATOM 0 HB3 PHE A 4 3.268 -8.444 3.848 1.00 0.45 H new ATOM 0 HD1 PHE A 4 4.992 -9.490 1.924 1.00 1.30 H new ATOM 0 HD2 PHE A 4 6.117 -7.291 5.356 1.00 1.16 H new ATOM 0 HE1 PHE A 4 7.042 -10.823 2.101 1.00 1.40 H new ATOM 0 HE2 PHE A 4 8.187 -8.588 5.551 1.00 1.23 H new ATOM 0 HZ PHE A 4 8.682 -10.295 3.846 1.00 0.85 H new ATOM 76 N VAL A 5 1.697 -6.150 1.637 1.00 0.35 N ATOM 77 CA VAL A 5 0.436 -5.476 1.614 1.00 0.35 C ATOM 78 C VAL A 5 -0.592 -6.358 2.235 1.00 0.35 C ATOM 79 O VAL A 5 -1.150 -7.191 1.521 1.00 0.46 O ATOM 80 CB VAL A 5 0.023 -4.883 0.299 1.00 0.44 C ATOM 81 CG1 VAL A 5 -1.171 -3.934 0.497 1.00 0.58 C ATOM 82 CG2 VAL A 5 1.179 -4.047 -0.277 1.00 0.56 C ATOM 0 H VAL A 5 1.795 -6.830 0.883 1.00 0.35 H new ATOM 0 HA VAL A 5 0.549 -4.573 2.214 1.00 0.35 H new ATOM 0 HB VAL A 5 -0.244 -5.699 -0.373 1.00 0.44 H new ATOM 0 HG11 VAL A 5 -1.462 -3.510 -0.464 1.00 0.58 H new ATOM 0 HG12 VAL A 5 -2.010 -4.488 0.918 1.00 0.58 H new ATOM 0 HG13 VAL A 5 -0.888 -3.131 1.178 1.00 0.58 H new ATOM 0 HG21 VAL A 5 0.877 -3.617 -1.232 1.00 0.56 H new ATOM 0 HG22 VAL A 5 1.430 -3.246 0.418 1.00 0.56 H new ATOM 0 HG23 VAL A 5 2.050 -4.685 -0.426 1.00 0.56 H new ATOM 92 N LYS A 6 -0.930 -6.216 3.529 1.00 0.36 N ATOM 93 CA LYS A 6 -1.938 -6.926 4.254 1.00 0.39 C ATOM 94 C LYS A 6 -3.247 -6.310 3.899 1.00 0.46 C ATOM 95 O LYS A 6 -3.473 -5.149 4.236 1.00 0.53 O ATOM 96 CB LYS A 6 -1.637 -7.034 5.758 1.00 0.54 C ATOM 97 CG LYS A 6 -0.417 -7.923 6.009 1.00 1.22 C ATOM 98 CD LYS A 6 -0.015 -7.941 7.485 1.00 1.37 C ATOM 99 CE LYS A 6 -0.992 -8.709 8.378 1.00 1.93 C ATOM 100 NZ LYS A 6 -0.574 -8.703 9.798 1.00 2.09 N ATOM 0 H LYS A 6 -0.450 -5.539 4.122 1.00 0.36 H new ATOM 0 HA LYS A 6 -1.965 -7.976 3.963 1.00 0.39 H new ATOM 0 HB2 LYS A 6 -1.459 -6.040 6.169 1.00 0.54 H new ATOM 0 HB3 LYS A 6 -2.503 -7.443 6.278 1.00 0.54 H new ATOM 0 HG2 LYS A 6 -0.635 -8.939 5.680 1.00 1.22 H new ATOM 0 HG3 LYS A 6 0.421 -7.567 5.409 1.00 1.22 H new ATOM 0 HD2 LYS A 6 0.975 -8.387 7.578 1.00 1.37 H new ATOM 0 HD3 LYS A 6 0.062 -6.915 7.844 1.00 1.37 H new ATOM 0 HE2 LYS A 6 -1.985 -8.267 8.291 1.00 1.93 H new ATOM 0 HE3 LYS A 6 -1.069 -9.738 8.028 1.00 1.93 H new ATOM 0 HZ1 LYS A 6 -1.265 -9.235 10.365 1.00 2.09 H new ATOM 0 HZ2 LYS A 6 0.362 -9.148 9.886 1.00 2.09 H new ATOM 0 HZ3 LYS A 6 -0.525 -7.723 10.141 1.00 2.09 H new ATOM 114 N THR A 7 -4.118 -7.043 3.183 1.00 0.58 N ATOM 115 CA THR A 7 -5.377 -6.476 2.815 1.00 0.78 C ATOM 116 C THR A 7 -6.402 -6.389 3.892 1.00 0.94 C ATOM 117 O THR A 7 -6.379 -7.120 4.882 1.00 0.99 O ATOM 118 CB THR A 7 -5.943 -7.084 1.566 1.00 0.90 C ATOM 119 OG1 THR A 7 -6.173 -8.474 1.744 1.00 0.90 O ATOM 120 CG2 THR A 7 -4.889 -6.815 0.479 1.00 0.92 C ATOM 0 H THR A 7 -3.959 -8.000 2.867 1.00 0.58 H new ATOM 0 HA THR A 7 -5.119 -5.437 2.608 1.00 0.78 H new ATOM 0 HB THR A 7 -6.909 -6.657 1.297 1.00 0.90 H new ATOM 0 HG1 THR A 7 -7.072 -8.700 1.426 1.00 0.90 H new ATOM 0 HG21 THR A 7 -5.230 -7.231 -0.469 1.00 0.92 H new ATOM 0 HG22 THR A 7 -4.743 -5.740 0.372 1.00 0.92 H new ATOM 0 HG23 THR A 7 -3.946 -7.283 0.762 1.00 0.92 H new ATOM 128 N LEU A 8 -7.459 -5.606 3.610 1.00 1.17 N ATOM 129 CA LEU A 8 -8.734 -5.604 4.255 1.00 1.39 C ATOM 130 C LEU A 8 -9.324 -6.972 4.240 1.00 1.44 C ATOM 131 O LEU A 8 -9.890 -7.410 5.240 1.00 1.60 O ATOM 132 CB LEU A 8 -9.626 -4.559 3.563 1.00 1.66 C ATOM 133 CG LEU A 8 -10.954 -4.313 4.297 1.00 2.11 C ATOM 134 CD1 LEU A 8 -10.752 -3.376 5.500 1.00 2.53 C ATOM 135 CD2 LEU A 8 -12.026 -3.770 3.339 1.00 2.43 C ATOM 0 H LEU A 8 -7.414 -4.913 2.863 1.00 1.17 H new ATOM 0 HA LEU A 8 -8.638 -5.327 5.305 1.00 1.39 H new ATOM 0 HB2 LEU A 8 -9.081 -3.618 3.488 1.00 1.66 H new ATOM 0 HB3 LEU A 8 -9.837 -4.888 2.545 1.00 1.66 H new ATOM 0 HG LEU A 8 -11.309 -5.271 4.677 1.00 2.11 H new ATOM 0 HD11 LEU A 8 -11.706 -3.218 6.002 1.00 2.53 H new ATOM 0 HD12 LEU A 8 -10.045 -3.826 6.197 1.00 2.53 H new ATOM 0 HD13 LEU A 8 -10.361 -2.419 5.154 1.00 2.53 H new ATOM 0 HD21 LEU A 8 -12.954 -3.606 3.887 1.00 2.43 H new ATOM 0 HD22 LEU A 8 -11.686 -2.827 2.910 1.00 2.43 H new ATOM 0 HD23 LEU A 8 -12.199 -4.491 2.540 1.00 2.43 H new ATOM 147 N THR A 9 -9.198 -7.742 3.144 1.00 1.41 N ATOM 148 CA THR A 9 -9.782 -9.047 3.119 1.00 1.51 C ATOM 149 C THR A 9 -8.987 -10.020 3.919 1.00 1.37 C ATOM 150 O THR A 9 -9.599 -10.886 4.543 1.00 1.62 O ATOM 151 CB THR A 9 -9.886 -9.623 1.739 1.00 1.65 C ATOM 152 OG1 THR A 9 -8.663 -9.669 1.016 1.00 1.89 O ATOM 153 CG2 THR A 9 -10.793 -8.746 0.859 1.00 2.08 C ATOM 0 H THR A 9 -8.704 -7.470 2.294 1.00 1.41 H new ATOM 0 HA THR A 9 -10.779 -8.904 3.537 1.00 1.51 H new ATOM 0 HB THR A 9 -10.258 -10.632 1.914 1.00 1.65 H new ATOM 0 HG1 THR A 9 -8.821 -10.058 0.131 1.00 1.89 H new ATOM 0 HG21 THR A 9 -10.858 -9.178 -0.140 1.00 2.08 H new ATOM 0 HG22 THR A 9 -11.789 -8.697 1.299 1.00 2.08 H new ATOM 0 HG23 THR A 9 -10.375 -7.741 0.794 1.00 2.08 H new ATOM 161 N GLY A 10 -7.656 -9.871 4.044 1.00 1.18 N ATOM 162 CA GLY A 10 -6.781 -10.697 4.817 1.00 1.22 C ATOM 163 C GLY A 10 -5.866 -11.535 3.992 1.00 0.99 C ATOM 164 O GLY A 10 -5.606 -12.715 4.224 1.00 1.31 O ATOM 0 H GLY A 10 -7.157 -9.118 3.570 1.00 1.18 H new ATOM 0 HA2 GLY A 10 -6.186 -10.064 5.475 1.00 1.22 H new ATOM 0 HA3 GLY A 10 -7.379 -11.348 5.455 1.00 1.22 H new ATOM 168 N LYS A 11 -5.361 -10.955 2.888 1.00 0.73 N ATOM 169 CA LYS A 11 -4.443 -11.676 2.062 1.00 0.60 C ATOM 170 C LYS A 11 -3.205 -10.847 2.061 1.00 0.51 C ATOM 171 O LYS A 11 -3.154 -9.659 1.749 1.00 0.63 O ATOM 172 CB LYS A 11 -5.017 -11.864 0.647 1.00 0.75 C ATOM 173 CG LYS A 11 -4.327 -12.911 -0.230 1.00 0.87 C ATOM 174 CD LYS A 11 -4.831 -12.945 -1.674 1.00 1.04 C ATOM 175 CE LYS A 11 -4.792 -11.666 -2.514 1.00 1.30 C ATOM 176 NZ LYS A 11 -5.333 -12.006 -3.848 1.00 1.40 N ATOM 0 H LYS A 11 -5.581 -10.010 2.573 1.00 0.73 H new ATOM 0 HA LYS A 11 -4.245 -12.683 2.430 1.00 0.60 H new ATOM 0 HB2 LYS A 11 -6.069 -12.133 0.737 1.00 0.75 H new ATOM 0 HB3 LYS A 11 -4.977 -10.905 0.131 1.00 0.75 H new ATOM 0 HG2 LYS A 11 -3.255 -12.716 -0.235 1.00 0.87 H new ATOM 0 HG3 LYS A 11 -4.470 -13.895 0.217 1.00 0.87 H new ATOM 0 HD2 LYS A 11 -4.253 -13.702 -2.204 1.00 1.04 H new ATOM 0 HD3 LYS A 11 -5.865 -13.290 -1.652 1.00 1.04 H new ATOM 0 HE2 LYS A 11 -5.385 -10.880 -2.047 1.00 1.30 H new ATOM 0 HE3 LYS A 11 -3.772 -11.290 -2.596 1.00 1.30 H new ATOM 0 HZ1 LYS A 11 -4.553 -12.068 -4.533 1.00 1.40 H new ATOM 0 HZ2 LYS A 11 -5.825 -12.921 -3.800 1.00 1.40 H new ATOM 0 HZ3 LYS A 11 -6.002 -11.269 -4.150 1.00 1.40 H new ATOM 190 N THR A 12 -2.131 -11.511 2.527 1.00 0.49 N ATOM 191 CA THR A 12 -0.807 -10.978 2.445 1.00 0.48 C ATOM 192 C THR A 12 -0.257 -11.002 1.061 1.00 0.52 C ATOM 193 O THR A 12 0.195 -12.053 0.611 1.00 0.72 O ATOM 194 CB THR A 12 0.095 -11.511 3.519 1.00 0.64 C ATOM 195 OG1 THR A 12 -0.317 -11.313 4.863 1.00 0.77 O ATOM 196 CG2 THR A 12 1.537 -10.976 3.474 1.00 0.78 C ATOM 0 H THR A 12 -2.183 -12.430 2.966 1.00 0.49 H new ATOM 0 HA THR A 12 -0.870 -9.913 2.668 1.00 0.48 H new ATOM 0 HB THR A 12 0.038 -12.570 3.266 1.00 0.64 H new ATOM 0 HG1 THR A 12 0.347 -11.703 5.469 1.00 0.77 H new ATOM 0 HG21 THR A 12 2.114 -11.416 4.287 1.00 0.78 H new ATOM 0 HG22 THR A 12 1.994 -11.241 2.520 1.00 0.78 H new ATOM 0 HG23 THR A 12 1.526 -9.891 3.583 1.00 0.78 H new ATOM 204 N ILE A 13 -0.251 -9.854 0.359 1.00 0.48 N ATOM 205 CA ILE A 13 0.232 -9.753 -0.983 1.00 0.55 C ATOM 206 C ILE A 13 1.636 -9.269 -0.861 1.00 0.51 C ATOM 207 O ILE A 13 1.884 -8.233 -0.245 1.00 0.56 O ATOM 208 CB ILE A 13 -0.669 -8.824 -1.740 1.00 0.69 C ATOM 209 CG1 ILE A 13 -2.160 -9.168 -1.586 1.00 1.15 C ATOM 210 CG2 ILE A 13 -0.221 -8.907 -3.210 1.00 1.13 C ATOM 211 CD1 ILE A 13 -3.047 -8.363 -2.538 1.00 1.55 C ATOM 0 H ILE A 13 -0.592 -8.970 0.737 1.00 0.48 H new ATOM 0 HA ILE A 13 0.228 -10.692 -1.537 1.00 0.55 H new ATOM 0 HB ILE A 13 -0.582 -7.812 -1.345 1.00 0.69 H new ATOM 0 HG12 ILE A 13 -2.305 -10.232 -1.771 1.00 1.15 H new ATOM 0 HG13 ILE A 13 -2.469 -8.978 -0.558 1.00 1.15 H new ATOM 0 HG21 ILE A 13 -0.842 -8.249 -3.817 1.00 1.13 H new ATOM 0 HG22 ILE A 13 0.821 -8.598 -3.291 1.00 1.13 H new ATOM 0 HG23 ILE A 13 -0.324 -9.933 -3.564 1.00 1.13 H new ATOM 0 HD11 ILE A 13 -4.090 -8.644 -2.389 1.00 1.55 H new ATOM 0 HD12 ILE A 13 -2.925 -7.299 -2.336 1.00 1.55 H new ATOM 0 HD13 ILE A 13 -2.759 -8.572 -3.568 1.00 1.55 H new ATOM 223 N THR A 14 2.580 -9.973 -1.510 1.00 0.55 N ATOM 224 CA THR A 14 3.954 -9.582 -1.573 1.00 0.54 C ATOM 225 C THR A 14 4.189 -8.924 -2.889 1.00 0.55 C ATOM 226 O THR A 14 3.925 -9.555 -3.911 1.00 0.72 O ATOM 227 CB THR A 14 5.041 -10.599 -1.389 1.00 0.67 C ATOM 228 OG1 THR A 14 4.902 -11.206 -0.114 1.00 1.08 O ATOM 229 CG2 THR A 14 6.474 -10.042 -1.356 1.00 1.03 C ATOM 0 H THR A 14 2.381 -10.842 -2.007 1.00 0.55 H new ATOM 0 HA THR A 14 4.051 -8.953 -0.688 1.00 0.54 H new ATOM 0 HB THR A 14 4.923 -11.259 -2.248 1.00 0.67 H new ATOM 0 HG1 THR A 14 5.518 -10.782 0.519 1.00 1.08 H new ATOM 0 HG21 THR A 14 7.180 -10.861 -1.219 1.00 1.03 H new ATOM 0 HG22 THR A 14 6.688 -9.532 -2.295 1.00 1.03 H new ATOM 0 HG23 THR A 14 6.571 -9.337 -0.530 1.00 1.03 H new ATOM 237 N LEU A 15 4.608 -7.646 -2.920 1.00 0.50 N ATOM 238 CA LEU A 15 4.959 -6.866 -4.065 1.00 0.55 C ATOM 239 C LEU A 15 6.375 -6.416 -3.948 1.00 0.52 C ATOM 240 O LEU A 15 6.776 -5.947 -2.884 1.00 0.58 O ATOM 241 CB LEU A 15 4.101 -5.591 -4.118 1.00 0.69 C ATOM 242 CG LEU A 15 2.590 -5.821 -4.291 1.00 0.76 C ATOM 243 CD1 LEU A 15 1.867 -4.483 -4.063 1.00 1.38 C ATOM 244 CD2 LEU A 15 2.283 -6.386 -5.689 1.00 1.55 C ATOM 0 H LEU A 15 4.710 -7.110 -2.058 1.00 0.50 H new ATOM 0 HA LEU A 15 4.805 -7.480 -4.952 1.00 0.55 H new ATOM 0 HB2 LEU A 15 4.263 -5.026 -3.200 1.00 0.69 H new ATOM 0 HB3 LEU A 15 4.454 -4.970 -4.941 1.00 0.69 H new ATOM 0 HG LEU A 15 2.239 -6.553 -3.564 1.00 0.76 H new ATOM 0 HD11 LEU A 15 0.793 -4.625 -4.181 1.00 1.38 H new ATOM 0 HD12 LEU A 15 2.077 -4.123 -3.056 1.00 1.38 H new ATOM 0 HD13 LEU A 15 2.218 -3.751 -4.790 1.00 1.38 H new ATOM 0 HD21 LEU A 15 1.209 -6.541 -5.791 1.00 1.55 H new ATOM 0 HD22 LEU A 15 2.621 -5.681 -6.449 1.00 1.55 H new ATOM 0 HD23 LEU A 15 2.801 -7.336 -5.819 1.00 1.55 H new ATOM 256 N GLU A 16 7.238 -6.614 -4.960 1.00 0.59 N ATOM 257 CA GLU A 16 8.479 -5.911 -5.063 1.00 0.63 C ATOM 258 C GLU A 16 8.485 -4.480 -5.479 1.00 0.65 C ATOM 259 O GLU A 16 7.927 -4.093 -6.504 1.00 0.81 O ATOM 260 CB GLU A 16 9.439 -6.655 -6.006 1.00 0.76 C ATOM 261 CG GLU A 16 10.003 -7.946 -5.410 1.00 1.41 C ATOM 262 CD GLU A 16 11.089 -8.594 -6.261 1.00 1.52 C ATOM 263 OE1 GLU A 16 12.139 -7.966 -6.563 1.00 1.95 O ATOM 264 OE2 GLU A 16 10.783 -9.758 -6.634 1.00 1.92 O ATOM 0 H GLU A 16 7.071 -7.274 -5.720 1.00 0.59 H new ATOM 0 HA GLU A 16 8.784 -5.892 -4.017 1.00 0.63 H new ATOM 0 HB2 GLU A 16 8.915 -6.891 -6.932 1.00 0.76 H new ATOM 0 HB3 GLU A 16 10.265 -5.993 -6.266 1.00 0.76 H new ATOM 0 HG2 GLU A 16 10.409 -7.732 -4.421 1.00 1.41 H new ATOM 0 HG3 GLU A 16 9.189 -8.658 -5.273 1.00 1.41 H new ATOM 271 N VAL A 17 9.213 -3.631 -4.730 1.00 0.61 N ATOM 272 CA VAL A 17 9.360 -2.272 -5.148 1.00 0.63 C ATOM 273 C VAL A 17 10.734 -1.732 -4.950 1.00 0.65 C ATOM 274 O VAL A 17 11.583 -2.475 -4.460 1.00 0.76 O ATOM 275 CB VAL A 17 8.418 -1.477 -4.294 1.00 0.70 C ATOM 276 CG1 VAL A 17 6.964 -1.725 -4.732 1.00 0.96 C ATOM 277 CG2 VAL A 17 8.690 -1.756 -2.806 1.00 0.92 C ATOM 0 H VAL A 17 9.687 -3.876 -3.860 1.00 0.61 H new ATOM 0 HA VAL A 17 9.154 -2.210 -6.217 1.00 0.63 H new ATOM 0 HB VAL A 17 8.589 -0.409 -4.432 1.00 0.70 H new ATOM 0 HG11 VAL A 17 6.290 -1.142 -4.104 1.00 0.96 H new ATOM 0 HG12 VAL A 17 6.841 -1.425 -5.773 1.00 0.96 H new ATOM 0 HG13 VAL A 17 6.729 -2.784 -4.630 1.00 0.96 H new ATOM 0 HG21 VAL A 17 8.001 -1.174 -2.195 1.00 0.92 H new ATOM 0 HG22 VAL A 17 8.547 -2.817 -2.603 1.00 0.92 H new ATOM 0 HG23 VAL A 17 9.715 -1.475 -2.565 1.00 0.92 H new ATOM 287 N GLU A 18 11.139 -0.504 -5.322 1.00 0.68 N ATOM 288 CA GLU A 18 12.285 0.174 -4.803 1.00 0.74 C ATOM 289 C GLU A 18 11.736 1.155 -3.826 1.00 0.71 C ATOM 290 O GLU A 18 10.552 1.491 -3.834 1.00 0.74 O ATOM 291 CB GLU A 18 13.063 0.926 -5.897 1.00 0.88 C ATOM 292 CG GLU A 18 14.012 0.023 -6.688 1.00 1.16 C ATOM 293 CD GLU A 18 15.470 0.104 -6.261 1.00 1.71 C ATOM 294 OE1 GLU A 18 15.756 -0.004 -5.039 1.00 2.33 O ATOM 295 OE2 GLU A 18 16.299 0.234 -7.202 1.00 2.35 O ATOM 0 H GLU A 18 10.639 0.044 -6.022 1.00 0.68 H new ATOM 0 HA GLU A 18 12.986 -0.535 -4.362 1.00 0.74 H new ATOM 0 HB2 GLU A 18 12.355 1.390 -6.584 1.00 0.88 H new ATOM 0 HB3 GLU A 18 13.636 1.732 -5.438 1.00 0.88 H new ATOM 0 HG2 GLU A 18 13.676 -1.009 -6.590 1.00 1.16 H new ATOM 0 HG3 GLU A 18 13.942 0.282 -7.744 1.00 1.16 H new ATOM 302 N PRO A 19 12.499 1.718 -2.937 1.00 0.74 N ATOM 303 CA PRO A 19 11.983 2.657 -1.985 1.00 0.74 C ATOM 304 C PRO A 19 11.794 3.978 -2.648 1.00 0.70 C ATOM 305 O PRO A 19 11.289 4.961 -2.108 1.00 0.74 O ATOM 306 CB PRO A 19 12.961 2.767 -0.818 1.00 0.86 C ATOM 307 CG PRO A 19 14.277 2.235 -1.408 1.00 0.95 C ATOM 308 CD PRO A 19 13.825 1.280 -2.524 1.00 0.82 C ATOM 0 HA PRO A 19 11.018 2.322 -1.604 1.00 0.74 H new ATOM 0 HB2 PRO A 19 13.062 3.796 -0.473 1.00 0.86 H new ATOM 0 HB3 PRO A 19 12.635 2.175 0.037 1.00 0.86 H new ATOM 0 HG2 PRO A 19 14.894 3.043 -1.800 1.00 0.95 H new ATOM 0 HG3 PRO A 19 14.871 1.717 -0.655 1.00 0.95 H new ATOM 0 HD2 PRO A 19 14.521 1.308 -3.363 1.00 0.82 H new ATOM 0 HD3 PRO A 19 13.799 0.251 -2.166 1.00 0.82 H new ATOM 316 N SER A 20 12.296 4.175 -3.881 1.00 0.70 N ATOM 317 CA SER A 20 12.166 5.291 -4.763 1.00 0.74 C ATOM 318 C SER A 20 10.900 5.389 -5.544 1.00 0.71 C ATOM 319 O SER A 20 10.518 6.413 -6.110 1.00 0.80 O ATOM 320 CB SER A 20 13.366 5.357 -5.723 1.00 0.89 C ATOM 321 OG SER A 20 13.785 4.045 -6.072 1.00 1.45 O ATOM 0 H SER A 20 12.870 3.449 -4.311 1.00 0.70 H new ATOM 0 HA SER A 20 12.138 6.147 -4.088 1.00 0.74 H new ATOM 0 HB2 SER A 20 13.093 5.911 -6.621 1.00 0.89 H new ATOM 0 HB3 SER A 20 14.188 5.897 -5.253 1.00 0.89 H new ATOM 0 HG SER A 20 14.548 4.097 -6.685 1.00 1.45 H new ATOM 327 N ASP A 21 10.138 4.281 -5.520 1.00 0.70 N ATOM 328 CA ASP A 21 8.850 4.149 -6.129 1.00 0.73 C ATOM 329 C ASP A 21 7.747 4.815 -5.381 1.00 0.64 C ATOM 330 O ASP A 21 7.777 5.025 -4.169 1.00 0.66 O ATOM 331 CB ASP A 21 8.583 2.654 -6.374 1.00 0.87 C ATOM 332 CG ASP A 21 9.567 2.167 -7.428 1.00 1.05 C ATOM 333 OD1 ASP A 21 9.955 2.808 -8.441 1.00 1.50 O ATOM 334 OD2 ASP A 21 9.890 0.964 -7.241 1.00 1.69 O ATOM 0 H ASP A 21 10.438 3.428 -5.048 1.00 0.70 H new ATOM 0 HA ASP A 21 8.867 4.684 -7.079 1.00 0.73 H new ATOM 0 HB2 ASP A 21 8.704 2.089 -5.450 1.00 0.87 H new ATOM 0 HB3 ASP A 21 7.558 2.500 -6.710 1.00 0.87 H new ATOM 339 N THR A 22 6.702 5.244 -6.110 1.00 0.63 N ATOM 340 CA THR A 22 5.579 5.943 -5.567 1.00 0.58 C ATOM 341 C THR A 22 4.563 5.060 -4.927 1.00 0.53 C ATOM 342 O THR A 22 4.539 3.843 -5.098 1.00 0.58 O ATOM 343 CB THR A 22 4.974 6.931 -6.521 1.00 0.63 C ATOM 344 OG1 THR A 22 4.529 6.321 -7.723 1.00 0.70 O ATOM 345 CG2 THR A 22 6.056 7.985 -6.812 1.00 0.75 C ATOM 0 H THR A 22 6.637 5.098 -7.117 1.00 0.63 H new ATOM 0 HA THR A 22 5.996 6.532 -4.750 1.00 0.58 H new ATOM 0 HB THR A 22 4.088 7.381 -6.074 1.00 0.63 H new ATOM 0 HG1 THR A 22 4.142 7.002 -8.312 1.00 0.70 H new ATOM 0 HG21 THR A 22 5.662 8.729 -7.504 1.00 0.75 H new ATOM 0 HG22 THR A 22 6.348 8.473 -5.882 1.00 0.75 H new ATOM 0 HG23 THR A 22 6.926 7.501 -7.256 1.00 0.75 H new ATOM 353 N ILE A 23 3.703 5.645 -4.075 1.00 0.51 N ATOM 354 CA ILE A 23 2.593 4.988 -3.457 1.00 0.48 C ATOM 355 C ILE A 23 1.544 4.721 -4.481 1.00 0.48 C ATOM 356 O ILE A 23 0.833 3.720 -4.402 1.00 0.51 O ATOM 357 CB ILE A 23 2.167 5.733 -2.227 1.00 0.52 C ATOM 358 CG1 ILE A 23 3.161 5.394 -1.104 1.00 0.60 C ATOM 359 CG2 ILE A 23 0.763 5.403 -1.693 1.00 0.61 C ATOM 360 CD1 ILE A 23 3.764 6.559 -0.320 1.00 0.73 C ATOM 0 H ILE A 23 3.786 6.625 -3.804 1.00 0.51 H new ATOM 0 HA ILE A 23 2.862 4.002 -3.077 1.00 0.48 H new ATOM 0 HB ILE A 23 2.147 6.783 -2.517 1.00 0.52 H new ATOM 0 HG12 ILE A 23 2.657 4.737 -0.395 1.00 0.60 H new ATOM 0 HG13 ILE A 23 3.980 4.823 -1.541 1.00 0.60 H new ATOM 0 HG21 ILE A 23 0.563 6.000 -0.803 1.00 0.61 H new ATOM 0 HG22 ILE A 23 0.020 5.631 -2.457 1.00 0.61 H new ATOM 0 HG23 ILE A 23 0.710 4.344 -1.439 1.00 0.61 H new ATOM 0 HD11 ILE A 23 4.445 6.173 0.438 1.00 0.73 H new ATOM 0 HD12 ILE A 23 4.311 7.212 -1.001 1.00 0.73 H new ATOM 0 HD13 ILE A 23 2.967 7.124 0.162 1.00 0.73 H new ATOM 372 N GLU A 24 1.372 5.643 -5.445 1.00 0.50 N ATOM 373 CA GLU A 24 0.714 5.499 -6.706 1.00 0.53 C ATOM 374 C GLU A 24 1.174 4.295 -7.451 1.00 0.50 C ATOM 375 O GLU A 24 0.384 3.504 -7.963 1.00 0.55 O ATOM 376 CB GLU A 24 0.900 6.734 -7.604 1.00 0.64 C ATOM 377 CG GLU A 24 0.012 6.570 -8.839 1.00 0.95 C ATOM 378 CD GLU A 24 0.280 7.723 -9.795 1.00 1.05 C ATOM 379 OE1 GLU A 24 1.434 8.094 -10.140 1.00 1.62 O ATOM 380 OE2 GLU A 24 -0.769 8.352 -10.094 1.00 1.56 O ATOM 0 H GLU A 24 1.734 6.589 -5.325 1.00 0.50 H new ATOM 0 HA GLU A 24 -0.343 5.386 -6.466 1.00 0.53 H new ATOM 0 HB2 GLU A 24 0.632 7.641 -7.062 1.00 0.64 H new ATOM 0 HB3 GLU A 24 1.945 6.835 -7.898 1.00 0.64 H new ATOM 0 HG2 GLU A 24 0.219 5.618 -9.329 1.00 0.95 H new ATOM 0 HG3 GLU A 24 -1.039 6.557 -8.549 1.00 0.95 H new ATOM 387 N ASN A 25 2.476 3.954 -7.420 1.00 0.51 N ATOM 388 CA ASN A 25 3.093 2.831 -8.055 1.00 0.52 C ATOM 389 C ASN A 25 2.622 1.639 -7.296 1.00 0.47 C ATOM 390 O ASN A 25 2.100 0.723 -7.930 1.00 0.53 O ATOM 391 CB ASN A 25 4.628 2.846 -8.139 1.00 0.64 C ATOM 392 CG ASN A 25 5.266 1.652 -8.835 1.00 1.23 C ATOM 393 OD1 ASN A 25 5.604 0.682 -8.158 1.00 2.13 O ATOM 394 ND2 ASN A 25 5.312 1.628 -10.194 1.00 1.57 N ATOM 0 H ASN A 25 3.154 4.515 -6.905 1.00 0.51 H new ATOM 0 HA ASN A 25 2.800 2.837 -9.105 1.00 0.52 H new ATOM 0 HB2 ASN A 25 4.936 3.753 -8.660 1.00 0.64 H new ATOM 0 HB3 ASN A 25 5.028 2.909 -7.127 1.00 0.64 H new ATOM 0 HD21 ASN A 25 5.633 0.790 -10.679 1.00 1.57 H new ATOM 0 HD22 ASN A 25 5.025 2.448 -10.729 1.00 1.57 H new ATOM 401 N VAL A 26 2.730 1.563 -5.958 1.00 0.45 N ATOM 402 CA VAL A 26 2.063 0.581 -5.162 1.00 0.44 C ATOM 403 C VAL A 26 0.614 0.396 -5.455 1.00 0.40 C ATOM 404 O VAL A 26 0.163 -0.662 -5.893 1.00 0.44 O ATOM 405 CB VAL A 26 2.417 0.735 -3.712 1.00 0.50 C ATOM 406 CG1 VAL A 26 1.777 -0.394 -2.888 1.00 0.60 C ATOM 407 CG2 VAL A 26 3.946 0.629 -3.583 1.00 0.62 C ATOM 0 H VAL A 26 3.301 2.207 -5.412 1.00 0.45 H new ATOM 0 HA VAL A 26 2.456 -0.387 -5.472 1.00 0.44 H new ATOM 0 HB VAL A 26 2.055 1.695 -3.345 1.00 0.50 H new ATOM 0 HG11 VAL A 26 2.041 -0.272 -1.837 1.00 0.60 H new ATOM 0 HG12 VAL A 26 0.693 -0.355 -2.997 1.00 0.60 H new ATOM 0 HG13 VAL A 26 2.143 -1.357 -3.244 1.00 0.60 H new ATOM 0 HG21 VAL A 26 4.231 0.738 -2.537 1.00 0.62 H new ATOM 0 HG22 VAL A 26 4.276 -0.343 -3.950 1.00 0.62 H new ATOM 0 HG23 VAL A 26 4.416 1.417 -4.171 1.00 0.62 H new ATOM 417 N LYS A 27 -0.236 1.436 -5.369 1.00 0.40 N ATOM 418 CA LYS A 27 -1.636 1.349 -5.651 1.00 0.41 C ATOM 419 C LYS A 27 -1.905 0.920 -7.052 1.00 0.38 C ATOM 420 O LYS A 27 -2.869 0.178 -7.231 1.00 0.42 O ATOM 421 CB LYS A 27 -2.398 2.665 -5.425 1.00 0.51 C ATOM 422 CG LYS A 27 -2.598 2.960 -3.937 1.00 0.76 C ATOM 423 CD LYS A 27 -3.514 4.175 -3.783 1.00 0.82 C ATOM 424 CE LYS A 27 -3.628 4.706 -2.352 1.00 1.22 C ATOM 425 NZ LYS A 27 -4.521 5.884 -2.422 1.00 1.11 N ATOM 0 H LYS A 27 0.063 2.371 -5.093 1.00 0.40 H new ATOM 0 HA LYS A 27 -1.995 0.602 -4.943 1.00 0.41 H new ATOM 0 HB2 LYS A 27 -1.850 3.486 -5.887 1.00 0.51 H new ATOM 0 HB3 LYS A 27 -3.369 2.612 -5.918 1.00 0.51 H new ATOM 0 HG2 LYS A 27 -3.035 2.095 -3.438 1.00 0.76 H new ATOM 0 HG3 LYS A 27 -1.637 3.151 -3.460 1.00 0.76 H new ATOM 0 HD2 LYS A 27 -3.147 4.975 -4.426 1.00 0.82 H new ATOM 0 HD3 LYS A 27 -4.510 3.911 -4.140 1.00 0.82 H new ATOM 0 HE2 LYS A 27 -4.036 3.946 -1.686 1.00 1.22 H new ATOM 0 HE3 LYS A 27 -2.649 4.982 -1.959 1.00 1.22 H new ATOM 0 HZ1 LYS A 27 -4.799 6.166 -1.461 1.00 1.11 H new ATOM 0 HZ2 LYS A 27 -4.022 6.671 -2.883 1.00 1.11 H new ATOM 0 HZ3 LYS A 27 -5.370 5.644 -2.972 1.00 1.11 H new ATOM 439 N ALA A 28 -1.110 1.200 -8.100 1.00 0.39 N ATOM 440 CA ALA A 28 -1.366 0.803 -9.450 1.00 0.39 C ATOM 441 C ALA A 28 -1.076 -0.645 -9.654 1.00 0.36 C ATOM 442 O ALA A 28 -1.667 -1.257 -10.541 1.00 0.42 O ATOM 443 CB ALA A 28 -0.520 1.578 -10.473 1.00 0.51 C ATOM 0 H ALA A 28 -0.244 1.730 -8.000 1.00 0.39 H new ATOM 0 HA ALA A 28 -2.422 1.020 -9.612 1.00 0.39 H new ATOM 0 HB1 ALA A 28 -0.759 1.233 -11.479 1.00 0.51 H new ATOM 0 HB2 ALA A 28 -0.739 2.643 -10.394 1.00 0.51 H new ATOM 0 HB3 ALA A 28 0.538 1.409 -10.273 1.00 0.51 H new ATOM 449 N LYS A 29 -0.162 -1.284 -8.903 1.00 0.39 N ATOM 450 CA LYS A 29 0.149 -2.679 -8.872 1.00 0.43 C ATOM 451 C LYS A 29 -0.903 -3.449 -8.150 1.00 0.44 C ATOM 452 O LYS A 29 -1.059 -4.615 -8.510 1.00 0.54 O ATOM 453 CB LYS A 29 1.397 -3.111 -8.083 1.00 0.54 C ATOM 454 CG LYS A 29 2.727 -2.727 -8.735 1.00 0.65 C ATOM 455 CD LYS A 29 3.891 -3.494 -8.106 1.00 1.08 C ATOM 456 CE LYS A 29 5.149 -2.641 -8.276 1.00 1.24 C ATOM 457 NZ LYS A 29 5.578 -2.782 -9.686 1.00 1.44 N ATOM 0 H LYS A 29 0.421 -0.764 -8.247 1.00 0.39 H new ATOM 0 HA LYS A 29 0.272 -2.874 -9.937 1.00 0.43 H new ATOM 0 HB2 LYS A 29 1.354 -2.667 -7.088 1.00 0.54 H new ATOM 0 HB3 LYS A 29 1.371 -4.193 -7.951 1.00 0.54 H new ATOM 0 HG2 LYS A 29 2.685 -2.936 -9.804 1.00 0.65 H new ATOM 0 HG3 LYS A 29 2.893 -1.655 -8.626 1.00 0.65 H new ATOM 0 HD2 LYS A 29 3.698 -3.686 -7.051 1.00 1.08 H new ATOM 0 HD3 LYS A 29 4.017 -4.463 -8.589 1.00 1.08 H new ATOM 0 HE2 LYS A 29 4.943 -1.598 -8.038 1.00 1.24 H new ATOM 0 HE3 LYS A 29 5.935 -2.973 -7.598 1.00 1.24 H new ATOM 0 HZ1 LYS A 29 6.608 -2.918 -9.723 1.00 1.44 H new ATOM 0 HZ2 LYS A 29 5.104 -3.604 -10.112 1.00 1.44 H new ATOM 0 HZ3 LYS A 29 5.323 -1.923 -10.214 1.00 1.44 H new ATOM 471 N ILE A 30 -1.680 -2.915 -7.192 1.00 0.41 N ATOM 472 CA ILE A 30 -2.818 -3.484 -6.537 1.00 0.44 C ATOM 473 C ILE A 30 -3.878 -3.534 -7.584 1.00 0.45 C ATOM 474 O ILE A 30 -4.590 -4.530 -7.699 1.00 0.56 O ATOM 475 CB ILE A 30 -3.102 -2.680 -5.303 1.00 0.45 C ATOM 476 CG1 ILE A 30 -1.952 -2.879 -4.302 1.00 0.52 C ATOM 477 CG2 ILE A 30 -4.439 -3.148 -4.704 1.00 0.56 C ATOM 478 CD1 ILE A 30 -1.977 -1.989 -3.060 1.00 1.32 C ATOM 0 H ILE A 30 -1.487 -1.978 -6.838 1.00 0.41 H new ATOM 0 HA ILE A 30 -2.699 -4.499 -6.157 1.00 0.44 H new ATOM 0 HB ILE A 30 -3.176 -1.619 -5.541 1.00 0.45 H new ATOM 0 HG12 ILE A 30 -1.956 -3.920 -3.978 1.00 0.52 H new ATOM 0 HG13 ILE A 30 -1.010 -2.712 -4.825 1.00 0.52 H new ATOM 0 HG21 ILE A 30 -4.657 -2.571 -3.806 1.00 0.56 H new ATOM 0 HG22 ILE A 30 -5.236 -3.000 -5.433 1.00 0.56 H new ATOM 0 HG23 ILE A 30 -4.373 -4.206 -4.449 1.00 0.56 H new ATOM 0 HD11 ILE A 30 -1.118 -2.220 -2.430 1.00 1.32 H new ATOM 0 HD12 ILE A 30 -1.935 -0.942 -3.361 1.00 1.32 H new ATOM 0 HD13 ILE A 30 -2.896 -2.169 -2.502 1.00 1.32 H new ATOM 490 N GLN A 31 -4.050 -2.440 -8.347 1.00 0.41 N ATOM 491 CA GLN A 31 -4.949 -2.279 -9.447 1.00 0.48 C ATOM 492 C GLN A 31 -4.729 -3.271 -10.537 1.00 0.52 C ATOM 493 O GLN A 31 -5.710 -3.877 -10.963 1.00 0.66 O ATOM 494 CB GLN A 31 -4.862 -0.874 -10.064 1.00 0.52 C ATOM 495 CG GLN A 31 -6.199 -0.280 -10.514 1.00 0.70 C ATOM 496 CD GLN A 31 -6.006 0.971 -11.359 1.00 0.97 C ATOM 497 OE1 GLN A 31 -5.200 1.851 -11.061 1.00 1.70 O ATOM 498 NE2 GLN A 31 -6.841 1.097 -12.424 1.00 1.43 N ATOM 0 H GLN A 31 -3.509 -1.592 -8.177 1.00 0.41 H new ATOM 0 HA GLN A 31 -5.937 -2.440 -9.016 1.00 0.48 H new ATOM 0 HB2 GLN A 31 -4.410 -0.201 -9.335 1.00 0.52 H new ATOM 0 HB3 GLN A 31 -4.191 -0.912 -10.922 1.00 0.52 H new ATOM 0 HG2 GLN A 31 -6.753 -1.024 -11.087 1.00 0.70 H new ATOM 0 HG3 GLN A 31 -6.802 -0.038 -9.639 1.00 0.70 H new ATOM 0 HE21 GLN A 31 -7.499 0.350 -12.647 1.00 1.43 H new ATOM 0 HE22 GLN A 31 -6.809 1.938 -13.000 1.00 1.43 H new ATOM 507 N ASP A 32 -3.444 -3.562 -10.809 1.00 0.50 N ATOM 508 CA ASP A 32 -2.941 -4.562 -11.699 1.00 0.60 C ATOM 509 C ASP A 32 -3.335 -5.933 -11.266 1.00 0.65 C ATOM 510 O ASP A 32 -4.004 -6.749 -11.898 1.00 0.81 O ATOM 511 CB ASP A 32 -1.426 -4.301 -11.725 1.00 0.67 C ATOM 512 CG ASP A 32 -0.932 -4.691 -13.110 1.00 0.91 C ATOM 513 OD1 ASP A 32 -0.625 -5.895 -13.320 1.00 1.55 O ATOM 514 OD2 ASP A 32 -0.909 -3.832 -14.032 1.00 1.51 O ATOM 0 H ASP A 32 -2.687 -3.046 -10.361 1.00 0.50 H new ATOM 0 HA ASP A 32 -3.356 -4.505 -12.705 1.00 0.60 H new ATOM 0 HB2 ASP A 32 -1.212 -3.252 -11.520 1.00 0.67 H new ATOM 0 HB3 ASP A 32 -0.921 -4.886 -10.956 1.00 0.67 H new ATOM 519 N LYS A 33 -2.981 -6.283 -10.017 1.00 0.62 N ATOM 520 CA LYS A 33 -3.218 -7.628 -9.595 1.00 0.73 C ATOM 521 C LYS A 33 -4.625 -7.874 -9.170 1.00 0.69 C ATOM 522 O LYS A 33 -5.358 -8.730 -9.662 1.00 0.83 O ATOM 523 CB LYS A 33 -2.178 -7.980 -8.518 1.00 0.85 C ATOM 524 CG LYS A 33 -0.761 -8.180 -9.061 1.00 1.31 C ATOM 525 CD LYS A 33 0.145 -8.666 -7.927 1.00 1.71 C ATOM 526 CE LYS A 33 1.649 -8.673 -8.203 1.00 2.26 C ATOM 527 NZ LYS A 33 2.003 -9.159 -9.556 1.00 2.62 N ATOM 0 H LYS A 33 -2.550 -5.668 -9.327 1.00 0.62 H new ATOM 0 HA LYS A 33 -3.092 -8.300 -10.444 1.00 0.73 H new ATOM 0 HB2 LYS A 33 -2.161 -7.186 -7.771 1.00 0.85 H new ATOM 0 HB3 LYS A 33 -2.492 -8.891 -8.008 1.00 0.85 H new ATOM 0 HG2 LYS A 33 -0.769 -8.906 -9.874 1.00 1.31 H new ATOM 0 HG3 LYS A 33 -0.380 -7.245 -9.472 1.00 1.31 H new ATOM 0 HD2 LYS A 33 -0.038 -8.040 -7.054 1.00 1.71 H new ATOM 0 HD3 LYS A 33 -0.157 -9.679 -7.661 1.00 1.71 H new ATOM 0 HE2 LYS A 33 2.037 -7.662 -8.076 1.00 2.26 H new ATOM 0 HE3 LYS A 33 2.143 -9.300 -7.461 1.00 2.26 H new ATOM 0 HZ1 LYS A 33 3.038 -9.169 -9.662 1.00 2.62 H new ATOM 0 HZ2 LYS A 33 1.632 -10.122 -9.687 1.00 2.62 H new ATOM 0 HZ3 LYS A 33 1.588 -8.528 -10.271 1.00 2.62 H new ATOM 541 N GLU A 34 -5.119 -7.137 -8.159 1.00 0.63 N ATOM 542 CA GLU A 34 -6.393 -7.374 -7.553 1.00 0.67 C ATOM 543 C GLU A 34 -7.498 -6.735 -8.321 1.00 0.69 C ATOM 544 O GLU A 34 -8.510 -7.339 -8.676 1.00 0.95 O ATOM 545 CB GLU A 34 -6.272 -6.889 -6.098 1.00 0.73 C ATOM 546 CG GLU A 34 -5.151 -7.583 -5.322 1.00 0.83 C ATOM 547 CD GLU A 34 -5.379 -9.086 -5.241 1.00 0.95 C ATOM 548 OE1 GLU A 34 -6.431 -9.580 -4.754 1.00 1.48 O ATOM 549 OE2 GLU A 34 -4.530 -9.901 -5.693 1.00 1.37 O ATOM 0 H GLU A 34 -4.615 -6.350 -7.750 1.00 0.63 H new ATOM 0 HA GLU A 34 -6.657 -8.431 -7.561 1.00 0.67 H new ATOM 0 HB2 GLU A 34 -6.096 -5.813 -6.094 1.00 0.73 H new ATOM 0 HB3 GLU A 34 -7.219 -7.059 -5.585 1.00 0.73 H new ATOM 0 HG2 GLU A 34 -4.195 -7.384 -5.806 1.00 0.83 H new ATOM 0 HG3 GLU A 34 -5.092 -7.168 -4.316 1.00 0.83 H new ATOM 556 N GLY A 35 -7.330 -5.435 -8.625 1.00 0.63 N ATOM 557 CA GLY A 35 -8.299 -4.680 -9.358 1.00 0.68 C ATOM 558 C GLY A 35 -9.277 -4.055 -8.425 1.00 0.76 C ATOM 559 O GLY A 35 -10.359 -4.536 -8.093 1.00 1.12 O ATOM 0 H GLY A 35 -6.505 -4.898 -8.357 1.00 0.63 H new ATOM 0 HA2 GLY A 35 -7.801 -3.908 -9.945 1.00 0.68 H new ATOM 0 HA3 GLY A 35 -8.820 -5.329 -10.062 1.00 0.68 H new ATOM 563 N ILE A 36 -8.726 -3.027 -7.755 1.00 0.70 N ATOM 564 CA ILE A 36 -9.374 -2.177 -6.805 1.00 0.76 C ATOM 565 C ILE A 36 -8.974 -0.808 -7.239 1.00 0.71 C ATOM 566 O ILE A 36 -7.757 -0.663 -7.340 1.00 0.73 O ATOM 567 CB ILE A 36 -8.910 -2.409 -5.397 1.00 0.88 C ATOM 568 CG1 ILE A 36 -9.157 -3.866 -4.971 1.00 0.91 C ATOM 569 CG2 ILE A 36 -9.531 -1.503 -4.322 1.00 1.55 C ATOM 570 CD1 ILE A 36 -8.176 -4.189 -3.844 1.00 1.16 C ATOM 0 H ILE A 36 -7.748 -2.771 -7.890 1.00 0.70 H new ATOM 0 HA ILE A 36 -10.449 -2.354 -6.787 1.00 0.76 H new ATOM 0 HB ILE A 36 -7.849 -2.162 -5.443 1.00 0.88 H new ATOM 0 HG12 ILE A 36 -10.185 -3.998 -4.634 1.00 0.91 H new ATOM 0 HG13 ILE A 36 -9.009 -4.542 -5.813 1.00 0.91 H new ATOM 0 HG21 ILE A 36 -9.121 -1.762 -3.346 1.00 1.55 H new ATOM 0 HG22 ILE A 36 -9.301 -0.461 -4.547 1.00 1.55 H new ATOM 0 HG23 ILE A 36 -10.612 -1.642 -4.309 1.00 1.55 H new ATOM 0 HD11 ILE A 36 -8.324 -5.218 -3.517 1.00 1.16 H new ATOM 0 HD12 ILE A 36 -7.155 -4.066 -4.204 1.00 1.16 H new ATOM 0 HD13 ILE A 36 -8.349 -3.513 -3.006 1.00 1.16 H new ATOM 582 N PRO A 37 -9.782 0.188 -7.450 1.00 0.75 N ATOM 583 CA PRO A 37 -9.208 1.435 -7.864 1.00 0.79 C ATOM 584 C PRO A 37 -8.308 2.123 -6.896 1.00 0.75 C ATOM 585 O PRO A 37 -8.434 1.865 -5.699 1.00 0.75 O ATOM 586 CB PRO A 37 -10.445 2.262 -8.209 1.00 0.95 C ATOM 587 CG PRO A 37 -11.652 1.317 -8.319 1.00 1.02 C ATOM 588 CD PRO A 37 -11.231 0.076 -7.515 1.00 0.85 C ATOM 0 HA PRO A 37 -8.509 1.281 -8.686 1.00 0.79 H new ATOM 0 HB2 PRO A 37 -10.623 3.015 -7.441 1.00 0.95 H new ATOM 0 HB3 PRO A 37 -10.294 2.794 -9.148 1.00 0.95 H new ATOM 0 HG2 PRO A 37 -12.553 1.772 -7.908 1.00 1.02 H new ATOM 0 HG3 PRO A 37 -11.868 1.065 -9.357 1.00 1.02 H new ATOM 0 HD2 PRO A 37 -11.678 0.071 -6.521 1.00 0.85 H new ATOM 0 HD3 PRO A 37 -11.541 -0.846 -8.008 1.00 0.85 H new ATOM 596 N PRO A 38 -7.451 3.034 -7.249 1.00 0.81 N ATOM 597 CA PRO A 38 -6.518 3.598 -6.317 1.00 0.85 C ATOM 598 C PRO A 38 -7.198 4.538 -5.383 1.00 0.89 C ATOM 599 O PRO A 38 -6.789 4.760 -4.243 1.00 0.99 O ATOM 600 CB PRO A 38 -5.530 4.430 -7.132 1.00 1.01 C ATOM 601 CG PRO A 38 -6.037 4.438 -8.583 1.00 1.25 C ATOM 602 CD PRO A 38 -6.992 3.234 -8.615 1.00 0.98 C ATOM 0 HA PRO A 38 -6.047 2.797 -5.748 1.00 0.85 H new ATOM 0 HB2 PRO A 38 -5.466 5.445 -6.740 1.00 1.01 H new ATOM 0 HB3 PRO A 38 -4.529 4.003 -7.076 1.00 1.01 H new ATOM 0 HG2 PRO A 38 -6.550 5.368 -8.827 1.00 1.25 H new ATOM 0 HG3 PRO A 38 -5.221 4.327 -9.297 1.00 1.25 H new ATOM 0 HD2 PRO A 38 -7.832 3.423 -9.283 1.00 0.98 H new ATOM 0 HD3 PRO A 38 -6.483 2.345 -8.987 1.00 0.98 H new ATOM 610 N ASP A 39 -8.312 5.117 -5.863 1.00 0.96 N ATOM 611 CA ASP A 39 -9.191 5.900 -5.050 1.00 1.11 C ATOM 612 C ASP A 39 -9.748 5.134 -3.900 1.00 1.00 C ATOM 613 O ASP A 39 -9.765 5.681 -2.799 1.00 1.14 O ATOM 614 CB ASP A 39 -10.381 6.383 -5.897 1.00 1.39 C ATOM 615 CG ASP A 39 -9.913 7.245 -7.060 1.00 1.73 C ATOM 616 OD1 ASP A 39 -9.105 6.775 -7.905 1.00 2.23 O ATOM 617 OD2 ASP A 39 -10.286 8.448 -7.042 1.00 2.25 O ATOM 0 H ASP A 39 -8.609 5.040 -6.836 1.00 0.96 H new ATOM 0 HA ASP A 39 -8.599 6.730 -4.665 1.00 1.11 H new ATOM 0 HB2 ASP A 39 -10.933 5.523 -6.277 1.00 1.39 H new ATOM 0 HB3 ASP A 39 -11.069 6.953 -5.272 1.00 1.39 H new ATOM 622 N GLN A 40 -10.128 3.848 -3.992 1.00 0.87 N ATOM 623 CA GLN A 40 -10.653 3.208 -2.827 1.00 0.84 C ATOM 624 C GLN A 40 -9.584 2.680 -1.933 1.00 0.67 C ATOM 625 O GLN A 40 -9.908 2.311 -0.805 1.00 0.80 O ATOM 626 CB GLN A 40 -11.505 2.014 -3.290 1.00 0.95 C ATOM 627 CG GLN A 40 -12.723 2.330 -4.160 1.00 1.32 C ATOM 628 CD GLN A 40 -13.631 1.156 -4.500 1.00 1.48 C ATOM 629 OE1 GLN A 40 -13.337 0.022 -4.129 1.00 1.70 O ATOM 630 NE2 GLN A 40 -14.758 1.389 -5.224 1.00 2.02 N ATOM 0 H GLN A 40 -10.076 3.272 -4.832 1.00 0.87 H new ATOM 0 HA GLN A 40 -11.227 3.947 -2.268 1.00 0.84 H new ATOM 0 HB2 GLN A 40 -10.860 1.331 -3.844 1.00 0.95 H new ATOM 0 HB3 GLN A 40 -11.850 1.479 -2.405 1.00 0.95 H new ATOM 0 HG2 GLN A 40 -13.319 3.088 -3.652 1.00 1.32 H new ATOM 0 HG3 GLN A 40 -12.372 2.773 -5.092 1.00 1.32 H new ATOM 0 HE21 GLN A 40 -14.985 2.337 -5.523 1.00 2.02 H new ATOM 0 HE22 GLN A 40 -15.376 0.615 -5.468 1.00 2.02 H new ATOM 639 N GLN A 41 -8.286 2.791 -2.267 1.00 0.56 N ATOM 640 CA GLN A 41 -7.215 2.236 -1.498 1.00 0.51 C ATOM 641 C GLN A 41 -6.719 3.274 -0.550 1.00 0.49 C ATOM 642 O GLN A 41 -6.386 4.396 -0.930 1.00 0.65 O ATOM 643 CB GLN A 41 -6.078 1.777 -2.424 1.00 0.67 C ATOM 644 CG GLN A 41 -6.433 0.635 -3.380 1.00 0.69 C ATOM 645 CD GLN A 41 -5.259 0.352 -4.306 1.00 0.56 C ATOM 646 OE1 GLN A 41 -4.116 0.114 -3.918 1.00 0.66 O ATOM 647 NE2 GLN A 41 -5.523 0.355 -5.640 1.00 0.61 N ATOM 0 H GLN A 41 -7.971 3.285 -3.102 1.00 0.56 H new ATOM 0 HA GLN A 41 -7.572 1.369 -0.942 1.00 0.51 H new ATOM 0 HB2 GLN A 41 -5.744 2.631 -3.013 1.00 0.67 H new ATOM 0 HB3 GLN A 41 -5.234 1.465 -1.809 1.00 0.67 H new ATOM 0 HG2 GLN A 41 -6.684 -0.261 -2.813 1.00 0.69 H new ATOM 0 HG3 GLN A 41 -7.314 0.899 -3.965 1.00 0.69 H new ATOM 0 HE21 GLN A 41 -6.467 0.551 -5.973 1.00 0.61 H new ATOM 0 HE22 GLN A 41 -4.777 0.161 -6.308 1.00 0.61 H new ATOM 656 N ARG A 42 -6.761 2.909 0.743 1.00 0.47 N ATOM 657 CA ARG A 42 -6.043 3.665 1.723 1.00 0.55 C ATOM 658 C ARG A 42 -4.982 2.789 2.295 1.00 0.46 C ATOM 659 O ARG A 42 -5.307 1.772 2.905 1.00 0.52 O ATOM 660 CB ARG A 42 -7.019 4.142 2.812 1.00 0.73 C ATOM 661 CG ARG A 42 -8.167 5.008 2.288 1.00 1.04 C ATOM 662 CD ARG A 42 -9.127 5.576 3.334 1.00 1.28 C ATOM 663 NE ARG A 42 -10.316 6.235 2.725 1.00 1.69 N ATOM 664 CZ ARG A 42 -11.291 6.847 3.459 1.00 2.19 C ATOM 665 NH1 ARG A 42 -11.321 6.878 4.823 1.00 2.34 N ATOM 666 NH2 ARG A 42 -12.378 7.429 2.874 1.00 2.78 N ATOM 0 H ARG A 42 -7.279 2.109 1.106 1.00 0.47 H new ATOM 0 HA ARG A 42 -5.580 4.546 1.278 1.00 0.55 H new ATOM 0 HB2 ARG A 42 -7.437 3.271 3.317 1.00 0.73 H new ATOM 0 HB3 ARG A 42 -6.463 4.708 3.560 1.00 0.73 H new ATOM 0 HG2 ARG A 42 -7.739 5.841 1.730 1.00 1.04 H new ATOM 0 HG3 ARG A 42 -8.746 4.415 1.580 1.00 1.04 H new ATOM 0 HD2 ARG A 42 -9.459 4.772 3.991 1.00 1.28 H new ATOM 0 HD3 ARG A 42 -8.596 6.297 3.955 1.00 1.28 H new ATOM 0 HE ARG A 42 -10.406 6.229 1.709 1.00 1.69 H new ATOM 0 HH11 ARG A 42 -10.582 6.424 5.360 1.00 2.34 H new ATOM 0 HH12 ARG A 42 -12.082 7.355 5.306 1.00 2.34 H new ATOM 0 HH21 ARG A 42 -12.480 7.415 1.859 1.00 2.78 H new ATOM 0 HH22 ARG A 42 -13.089 7.878 3.452 1.00 2.78 H new ATOM 680 N LEU A 43 -3.706 3.145 2.059 1.00 0.46 N ATOM 681 CA LEU A 43 -2.626 2.353 2.557 1.00 0.42 C ATOM 682 C LEU A 43 -2.138 2.995 3.811 1.00 0.43 C ATOM 683 O LEU A 43 -1.701 4.144 3.866 1.00 0.55 O ATOM 684 CB LEU A 43 -1.483 2.236 1.535 1.00 0.55 C ATOM 685 CG LEU A 43 -1.954 1.569 0.231 1.00 0.65 C ATOM 686 CD1 LEU A 43 -0.965 1.777 -0.929 1.00 1.17 C ATOM 687 CD2 LEU A 43 -2.164 0.070 0.509 1.00 1.12 C ATOM 0 H LEU A 43 -3.425 3.971 1.530 1.00 0.46 H new ATOM 0 HA LEU A 43 -2.977 1.339 2.749 1.00 0.42 H new ATOM 0 HB2 LEU A 43 -1.088 3.228 1.315 1.00 0.55 H new ATOM 0 HB3 LEU A 43 -0.667 1.657 1.966 1.00 0.55 H new ATOM 0 HG LEU A 43 -2.888 2.035 -0.084 1.00 0.65 H new ATOM 0 HD11 LEU A 43 -1.346 1.286 -1.824 1.00 1.17 H new ATOM 0 HD12 LEU A 43 -0.849 2.844 -1.121 1.00 1.17 H new ATOM 0 HD13 LEU A 43 0.002 1.349 -0.664 1.00 1.17 H new ATOM 0 HD21 LEU A 43 -2.499 -0.426 -0.402 1.00 1.12 H new ATOM 0 HD22 LEU A 43 -1.225 -0.374 0.839 1.00 1.12 H new ATOM 0 HD23 LEU A 43 -2.917 -0.054 1.287 1.00 1.12 H new ATOM 699 N ILE A 44 -2.141 2.253 4.932 1.00 0.42 N ATOM 700 CA ILE A 44 -1.696 2.702 6.215 1.00 0.46 C ATOM 701 C ILE A 44 -0.387 2.019 6.422 1.00 0.42 C ATOM 702 O ILE A 44 -0.242 0.806 6.276 1.00 0.53 O ATOM 703 CB ILE A 44 -2.708 2.447 7.292 1.00 0.58 C ATOM 704 CG1 ILE A 44 -4.161 2.768 6.904 1.00 1.05 C ATOM 705 CG2 ILE A 44 -2.386 3.240 8.570 1.00 1.38 C ATOM 706 CD1 ILE A 44 -4.460 4.233 6.594 1.00 1.27 C ATOM 0 H ILE A 44 -2.472 1.288 4.944 1.00 0.42 H new ATOM 0 HA ILE A 44 -1.572 3.784 6.261 1.00 0.46 H new ATOM 0 HB ILE A 44 -2.635 1.372 7.460 1.00 0.58 H new ATOM 0 HG12 ILE A 44 -4.424 2.171 6.031 1.00 1.05 H new ATOM 0 HG13 ILE A 44 -4.813 2.448 7.717 1.00 1.05 H new ATOM 0 HG21 ILE A 44 -3.141 3.030 9.328 1.00 1.38 H new ATOM 0 HG22 ILE A 44 -1.405 2.946 8.943 1.00 1.38 H new ATOM 0 HG23 ILE A 44 -2.384 4.307 8.346 1.00 1.38 H new ATOM 0 HD11 ILE A 44 -5.513 4.342 6.333 1.00 1.27 H new ATOM 0 HD12 ILE A 44 -4.238 4.843 7.470 1.00 1.27 H new ATOM 0 HD13 ILE A 44 -3.843 4.561 5.757 1.00 1.27 H new ATOM 718 N PHE A 45 0.600 2.744 6.977 1.00 0.42 N ATOM 719 CA PHE A 45 1.849 2.148 7.333 1.00 0.46 C ATOM 720 C PHE A 45 1.918 1.937 8.807 1.00 0.68 C ATOM 721 O PHE A 45 1.514 0.870 9.268 1.00 1.50 O ATOM 722 CB PHE A 45 2.999 3.024 6.810 1.00 0.56 C ATOM 723 CG PHE A 45 4.346 2.459 7.105 1.00 0.64 C ATOM 724 CD1 PHE A 45 4.626 1.120 6.959 1.00 1.08 C ATOM 725 CD2 PHE A 45 5.316 3.374 7.440 1.00 1.19 C ATOM 726 CE1 PHE A 45 5.847 0.662 7.395 1.00 1.20 C ATOM 727 CE2 PHE A 45 6.532 2.863 7.830 1.00 1.33 C ATOM 728 CZ PHE A 45 6.816 1.519 7.861 1.00 1.02 C ATOM 0 H PHE A 45 0.533 3.742 7.179 1.00 0.42 H new ATOM 0 HA PHE A 45 1.942 1.166 6.869 1.00 0.46 H new ATOM 0 HB2 PHE A 45 2.892 3.148 5.732 1.00 0.56 H new ATOM 0 HB3 PHE A 45 2.923 4.016 7.254 1.00 0.56 H new ATOM 0 HD1 PHE A 45 3.907 0.448 6.515 1.00 1.08 H new ATOM 0 HD2 PHE A 45 5.133 4.438 7.399 1.00 1.19 H new ATOM 0 HE1 PHE A 45 6.050 -0.398 7.371 1.00 1.20 H new ATOM 0 HE2 PHE A 45 7.305 3.556 8.128 1.00 1.33 H new ATOM 0 HZ PHE A 45 7.760 1.151 8.235 1.00 1.02 H new ATOM 738 N ALA A 46 2.474 2.902 9.560 1.00 0.81 N ATOM 739 CA ALA A 46 2.613 2.855 10.982 1.00 0.96 C ATOM 740 C ALA A 46 1.592 3.797 11.522 1.00 0.97 C ATOM 741 O ALA A 46 0.480 3.334 11.769 1.00 1.21 O ATOM 742 CB ALA A 46 4.059 3.242 11.337 1.00 1.20 C ATOM 0 H ALA A 46 2.846 3.761 9.155 1.00 0.81 H new ATOM 0 HA ALA A 46 2.443 1.869 11.414 1.00 0.96 H new ATOM 0 HB1 ALA A 46 4.188 3.213 12.419 1.00 1.20 H new ATOM 0 HB2 ALA A 46 4.749 2.539 10.870 1.00 1.20 H new ATOM 0 HB3 ALA A 46 4.266 4.249 10.974 1.00 1.20 H new ATOM 748 N GLY A 47 1.956 5.091 11.574 1.00 0.99 N ATOM 749 CA GLY A 47 1.161 6.067 12.252 1.00 1.10 C ATOM 750 C GLY A 47 0.595 7.083 11.321 1.00 1.03 C ATOM 751 O GLY A 47 -0.108 8.021 11.695 1.00 1.30 O ATOM 0 H GLY A 47 2.804 5.462 11.145 1.00 0.99 H new ATOM 0 HA2 GLY A 47 0.348 5.567 12.779 1.00 1.10 H new ATOM 0 HA3 GLY A 47 1.769 6.567 13.006 1.00 1.10 H new ATOM 755 N LYS A 48 0.771 6.852 10.008 1.00 0.98 N ATOM 756 CA LYS A 48 0.245 7.731 9.011 1.00 1.05 C ATOM 757 C LYS A 48 -0.312 6.950 7.870 1.00 0.84 C ATOM 758 O LYS A 48 0.106 5.819 7.625 1.00 0.81 O ATOM 759 CB LYS A 48 1.321 8.670 8.438 1.00 1.42 C ATOM 760 CG LYS A 48 1.762 9.563 9.599 1.00 1.61 C ATOM 761 CD LYS A 48 2.700 10.699 9.188 1.00 1.87 C ATOM 762 CE LYS A 48 3.265 11.487 10.372 1.00 2.22 C ATOM 763 NZ LYS A 48 2.247 12.356 11.002 1.00 2.55 N ATOM 0 H LYS A 48 1.281 6.051 9.635 1.00 0.98 H new ATOM 0 HA LYS A 48 -0.529 8.321 9.502 1.00 1.05 H new ATOM 0 HB2 LYS A 48 2.163 8.103 8.041 1.00 1.42 H new ATOM 0 HB3 LYS A 48 0.922 9.266 7.617 1.00 1.42 H new ATOM 0 HG2 LYS A 48 0.878 9.989 10.073 1.00 1.61 H new ATOM 0 HG3 LYS A 48 2.260 8.948 10.349 1.00 1.61 H new ATOM 0 HD2 LYS A 48 3.527 10.285 8.610 1.00 1.87 H new ATOM 0 HD3 LYS A 48 2.163 11.383 8.531 1.00 1.87 H new ATOM 0 HE2 LYS A 48 3.657 10.792 11.115 1.00 2.22 H new ATOM 0 HE3 LYS A 48 4.102 12.098 10.034 1.00 2.22 H new ATOM 0 HZ1 LYS A 48 2.674 12.870 11.799 1.00 2.55 H new ATOM 0 HZ2 LYS A 48 1.891 13.037 10.302 1.00 2.55 H new ATOM 0 HZ3 LYS A 48 1.459 11.772 11.349 1.00 2.55 H new ATOM 777 N GLN A 49 -1.254 7.518 7.098 1.00 0.84 N ATOM 778 CA GLN A 49 -1.640 6.965 5.837 1.00 0.80 C ATOM 779 C GLN A 49 -0.716 7.382 4.745 1.00 0.72 C ATOM 780 O GLN A 49 -0.231 8.512 4.738 1.00 0.83 O ATOM 781 CB GLN A 49 -3.055 7.527 5.617 1.00 1.03 C ATOM 782 CG GLN A 49 -3.773 7.380 4.275 1.00 1.67 C ATOM 783 CD GLN A 49 -5.121 8.083 4.366 1.00 1.92 C ATOM 784 OE1 GLN A 49 -5.320 9.060 3.646 1.00 2.24 O ATOM 785 NE2 GLN A 49 -6.054 7.753 5.298 1.00 2.48 N ATOM 0 H GLN A 49 -1.754 8.370 7.351 1.00 0.84 H new ATOM 0 HA GLN A 49 -1.609 5.875 5.831 1.00 0.80 H new ATOM 0 HB2 GLN A 49 -3.697 7.073 6.371 1.00 1.03 H new ATOM 0 HB3 GLN A 49 -3.010 8.594 5.837 1.00 1.03 H new ATOM 0 HG2 GLN A 49 -3.173 7.814 3.475 1.00 1.67 H new ATOM 0 HG3 GLN A 49 -3.911 6.326 4.033 1.00 1.67 H new ATOM 0 HE21 GLN A 49 -5.906 6.946 5.904 1.00 2.48 H new ATOM 0 HE22 GLN A 49 -6.902 8.312 5.391 1.00 2.48 H new ATOM 794 N LEU A 50 -0.485 6.561 3.705 1.00 0.69 N ATOM 795 CA LEU A 50 0.454 6.906 2.682 1.00 0.66 C ATOM 796 C LEU A 50 -0.196 7.727 1.622 1.00 0.72 C ATOM 797 O LEU A 50 -1.249 7.351 1.110 1.00 0.90 O ATOM 798 CB LEU A 50 1.134 5.684 2.041 1.00 0.65 C ATOM 799 CG LEU A 50 1.949 4.773 2.973 1.00 0.64 C ATOM 800 CD1 LEU A 50 2.660 3.714 2.113 1.00 0.77 C ATOM 801 CD2 LEU A 50 2.928 5.421 3.966 1.00 0.74 C ATOM 0 H LEU A 50 -0.946 5.661 3.572 1.00 0.69 H new ATOM 0 HA LEU A 50 1.233 7.486 3.177 1.00 0.66 H new ATOM 0 HB2 LEU A 50 0.363 5.079 1.564 1.00 0.65 H new ATOM 0 HB3 LEU A 50 1.795 6.039 1.251 1.00 0.65 H new ATOM 0 HG LEU A 50 1.208 4.349 3.650 1.00 0.64 H new ATOM 0 HD11 LEU A 50 3.245 3.056 2.756 1.00 0.77 H new ATOM 0 HD12 LEU A 50 1.918 3.127 1.572 1.00 0.77 H new ATOM 0 HD13 LEU A 50 3.322 4.208 1.401 1.00 0.77 H new ATOM 0 HD21 LEU A 50 3.423 4.644 4.548 1.00 0.74 H new ATOM 0 HD22 LEU A 50 3.675 5.995 3.418 1.00 0.74 H new ATOM 0 HD23 LEU A 50 2.381 6.084 4.636 1.00 0.74 H new ATOM 813 N GLU A 51 0.413 8.860 1.227 1.00 0.70 N ATOM 814 CA GLU A 51 0.037 9.750 0.172 1.00 0.76 C ATOM 815 C GLU A 51 0.579 9.271 -1.129 1.00 0.77 C ATOM 816 O GLU A 51 1.744 8.920 -1.312 1.00 1.23 O ATOM 817 CB GLU A 51 0.521 11.190 0.403 1.00 0.88 C ATOM 818 CG GLU A 51 0.087 12.165 -0.693 1.00 1.35 C ATOM 819 CD GLU A 51 0.233 13.662 -0.457 1.00 1.46 C ATOM 820 OE1 GLU A 51 1.397 14.121 -0.311 1.00 1.89 O ATOM 821 OE2 GLU A 51 -0.744 14.453 -0.373 1.00 1.94 O ATOM 0 H GLU A 51 1.258 9.184 1.698 1.00 0.70 H new ATOM 0 HA GLU A 51 -1.053 9.758 0.156 1.00 0.76 H new ATOM 0 HB2 GLU A 51 0.142 11.542 1.362 1.00 0.88 H new ATOM 0 HB3 GLU A 51 1.609 11.192 0.470 1.00 0.88 H new ATOM 0 HG2 GLU A 51 0.650 11.918 -1.593 1.00 1.35 H new ATOM 0 HG3 GLU A 51 -0.963 11.968 -0.910 1.00 1.35 H new ATOM 828 N ASP A 52 -0.229 9.316 -2.203 1.00 0.66 N ATOM 829 CA ASP A 52 -0.034 8.692 -3.475 1.00 0.65 C ATOM 830 C ASP A 52 1.131 9.213 -4.244 1.00 0.60 C ATOM 831 O ASP A 52 1.873 8.355 -4.720 1.00 0.62 O ATOM 832 CB ASP A 52 -1.219 8.921 -4.427 1.00 0.81 C ATOM 833 CG ASP A 52 -2.479 8.522 -3.674 1.00 0.95 C ATOM 834 OD1 ASP A 52 -2.978 9.314 -2.830 1.00 1.56 O ATOM 835 OD2 ASP A 52 -2.984 7.431 -4.056 1.00 1.44 O ATOM 0 H ASP A 52 -1.103 9.841 -2.176 1.00 0.66 H new ATOM 0 HA ASP A 52 0.106 7.647 -3.200 1.00 0.65 H new ATOM 0 HB2 ASP A 52 -1.269 9.965 -4.736 1.00 0.81 H new ATOM 0 HB3 ASP A 52 -1.106 8.325 -5.333 1.00 0.81 H new ATOM 840 N GLY A 53 1.333 10.521 -4.482 1.00 0.68 N ATOM 841 CA GLY A 53 2.487 11.135 -5.063 1.00 0.73 C ATOM 842 C GLY A 53 3.641 11.328 -4.140 1.00 0.72 C ATOM 843 O GLY A 53 4.530 12.136 -4.401 1.00 0.97 O ATOM 0 H GLY A 53 0.621 11.212 -4.245 1.00 0.68 H new ATOM 0 HA2 GLY A 53 2.815 10.527 -5.906 1.00 0.73 H new ATOM 0 HA3 GLY A 53 2.198 12.106 -5.464 1.00 0.73 H new ATOM 847 N ARG A 54 3.734 10.481 -3.099 1.00 0.64 N ATOM 848 CA ARG A 54 4.956 10.401 -2.361 1.00 0.63 C ATOM 849 C ARG A 54 5.693 9.148 -2.691 1.00 0.59 C ATOM 850 O ARG A 54 5.230 8.286 -3.436 1.00 0.62 O ATOM 851 CB ARG A 54 4.702 10.474 -0.846 1.00 0.69 C ATOM 852 CG ARG A 54 4.269 11.870 -0.394 1.00 0.82 C ATOM 853 CD ARG A 54 4.398 12.220 1.089 1.00 1.18 C ATOM 854 NE ARG A 54 3.655 13.494 1.302 1.00 1.50 N ATOM 855 CZ ARG A 54 3.623 14.133 2.508 1.00 2.00 C ATOM 856 NH1 ARG A 54 4.333 13.810 3.628 1.00 2.48 N ATOM 857 NH2 ARG A 54 2.686 15.122 2.577 1.00 2.49 N ATOM 0 H ARG A 54 2.986 9.868 -2.775 1.00 0.64 H new ATOM 0 HA ARG A 54 5.566 11.257 -2.649 1.00 0.63 H new ATOM 0 HB2 ARG A 54 3.932 9.752 -0.574 1.00 0.69 H new ATOM 0 HB3 ARG A 54 5.609 10.188 -0.314 1.00 0.69 H new ATOM 0 HG2 ARG A 54 4.849 12.599 -0.960 1.00 0.82 H new ATOM 0 HG3 ARG A 54 3.225 12.004 -0.678 1.00 0.82 H new ATOM 0 HD2 ARG A 54 3.986 11.425 1.710 1.00 1.18 H new ATOM 0 HD3 ARG A 54 5.445 12.333 1.369 1.00 1.18 H new ATOM 0 HE ARG A 54 3.151 13.905 0.516 1.00 1.50 H new ATOM 0 HH11 ARG A 54 4.971 13.014 3.616 1.00 2.48 H new ATOM 0 HH12 ARG A 54 4.226 14.365 4.477 1.00 2.48 H new ATOM 0 HH21 ARG A 54 2.093 15.320 1.771 1.00 2.49 H new ATOM 0 HH22 ARG A 54 2.578 15.663 3.435 1.00 2.49 H new ATOM 871 N THR A 55 6.940 9.008 -2.208 1.00 0.63 N ATOM 872 CA THR A 55 7.523 7.706 -2.302 1.00 0.61 C ATOM 873 C THR A 55 7.409 6.966 -1.014 1.00 0.59 C ATOM 874 O THR A 55 6.861 7.336 0.023 1.00 0.64 O ATOM 875 CB THR A 55 8.935 7.760 -2.804 1.00 0.68 C ATOM 876 OG1 THR A 55 9.769 8.310 -1.796 1.00 0.75 O ATOM 877 CG2 THR A 55 9.106 8.696 -4.014 1.00 0.76 C ATOM 0 H THR A 55 7.511 9.738 -1.781 1.00 0.63 H new ATOM 0 HA THR A 55 6.954 7.146 -3.044 1.00 0.61 H new ATOM 0 HB THR A 55 9.194 6.738 -3.080 1.00 0.68 H new ATOM 0 HG1 THR A 55 9.461 9.213 -1.573 1.00 0.75 H new ATOM 0 HG21 THR A 55 10.149 8.693 -4.332 1.00 0.76 H new ATOM 0 HG22 THR A 55 8.476 8.350 -4.833 1.00 0.76 H new ATOM 0 HG23 THR A 55 8.815 9.709 -3.735 1.00 0.76 H new ATOM 885 N LEU A 56 7.804 5.686 -1.132 1.00 0.58 N ATOM 886 CA LEU A 56 7.974 4.781 -0.037 1.00 0.59 C ATOM 887 C LEU A 56 9.067 5.265 0.852 1.00 0.64 C ATOM 888 O LEU A 56 8.844 5.191 2.059 1.00 0.70 O ATOM 889 CB LEU A 56 8.187 3.347 -0.549 1.00 0.60 C ATOM 890 CG LEU A 56 7.014 2.679 -1.285 1.00 0.63 C ATOM 891 CD1 LEU A 56 7.594 1.635 -2.255 1.00 1.05 C ATOM 892 CD2 LEU A 56 6.017 2.108 -0.262 1.00 1.03 C ATOM 0 H LEU A 56 8.015 5.261 -2.035 1.00 0.58 H new ATOM 0 HA LEU A 56 7.067 4.751 0.567 1.00 0.59 H new ATOM 0 HB2 LEU A 56 9.046 3.352 -1.219 1.00 0.60 H new ATOM 0 HB3 LEU A 56 8.451 2.721 0.303 1.00 0.60 H new ATOM 0 HG LEU A 56 6.444 3.392 -1.880 1.00 0.63 H new ATOM 0 HD11 LEU A 56 6.781 1.145 -2.791 1.00 1.05 H new ATOM 0 HD12 LEU A 56 8.254 2.128 -2.969 1.00 1.05 H new ATOM 0 HD13 LEU A 56 8.159 0.891 -1.693 1.00 1.05 H new ATOM 0 HD21 LEU A 56 5.187 1.635 -0.787 1.00 1.03 H new ATOM 0 HD22 LEU A 56 6.519 1.369 0.362 1.00 1.03 H new ATOM 0 HD23 LEU A 56 5.637 2.915 0.365 1.00 1.03 H new ATOM 904 N SER A 57 10.225 5.718 0.338 1.00 0.68 N ATOM 905 CA SER A 57 11.285 6.255 1.135 1.00 0.75 C ATOM 906 C SER A 57 10.954 7.426 1.994 1.00 0.76 C ATOM 907 O SER A 57 11.396 7.527 3.137 1.00 0.84 O ATOM 908 CB SER A 57 12.547 6.691 0.372 1.00 0.84 C ATOM 909 OG SER A 57 13.714 6.669 1.180 1.00 1.19 O ATOM 0 H SER A 57 10.430 5.711 -0.661 1.00 0.68 H new ATOM 0 HA SER A 57 11.467 5.369 1.743 1.00 0.75 H new ATOM 0 HB2 SER A 57 12.692 6.034 -0.486 1.00 0.84 H new ATOM 0 HB3 SER A 57 12.400 7.698 -0.019 1.00 0.84 H new ATOM 0 HG SER A 57 14.486 6.953 0.647 1.00 1.19 H new ATOM 915 N ASP A 58 10.108 8.369 1.542 1.00 0.75 N ATOM 916 CA ASP A 58 9.640 9.492 2.293 1.00 0.78 C ATOM 917 C ASP A 58 9.034 9.120 3.603 1.00 0.77 C ATOM 918 O ASP A 58 8.961 9.959 4.500 1.00 0.86 O ATOM 919 CB ASP A 58 8.554 10.186 1.456 1.00 0.83 C ATOM 920 CG ASP A 58 9.215 10.869 0.267 1.00 1.23 C ATOM 921 OD1 ASP A 58 10.101 11.754 0.414 1.00 1.90 O ATOM 922 OD2 ASP A 58 8.901 10.559 -0.913 1.00 1.86 O ATOM 0 H ASP A 58 9.729 8.345 0.596 1.00 0.75 H new ATOM 0 HA ASP A 58 10.499 10.130 2.502 1.00 0.78 H new ATOM 0 HB2 ASP A 58 7.819 9.458 1.113 1.00 0.83 H new ATOM 0 HB3 ASP A 58 8.019 10.917 2.062 1.00 0.83 H new ATOM 927 N TYR A 59 8.559 7.884 3.840 1.00 0.72 N ATOM 928 CA TYR A 59 8.006 7.389 5.063 1.00 0.73 C ATOM 929 C TYR A 59 8.854 6.352 5.713 1.00 0.76 C ATOM 930 O TYR A 59 8.451 5.645 6.636 1.00 0.89 O ATOM 931 CB TYR A 59 6.637 6.718 4.869 1.00 0.73 C ATOM 932 CG TYR A 59 5.624 7.690 4.368 1.00 0.67 C ATOM 933 CD1 TYR A 59 5.475 8.004 3.038 1.00 0.67 C ATOM 934 CD2 TYR A 59 4.731 8.221 5.269 1.00 0.74 C ATOM 935 CE1 TYR A 59 4.429 8.754 2.554 1.00 0.70 C ATOM 936 CE2 TYR A 59 3.709 9.014 4.803 1.00 0.77 C ATOM 937 CZ TYR A 59 3.547 9.286 3.466 1.00 0.74 C ATOM 938 OH TYR A 59 2.459 10.049 2.991 1.00 0.86 O ATOM 0 H TYR A 59 8.563 7.170 3.111 1.00 0.72 H new ATOM 0 HA TYR A 59 7.932 8.283 5.682 1.00 0.73 H new ATOM 0 HB2 TYR A 59 6.731 5.892 4.164 1.00 0.73 H new ATOM 0 HB3 TYR A 59 6.300 6.293 5.815 1.00 0.73 H new ATOM 0 HD1 TYR A 59 6.216 7.644 2.339 1.00 0.67 H new ATOM 0 HD2 TYR A 59 4.831 8.018 6.325 1.00 0.74 H new ATOM 0 HE1 TYR A 59 4.304 8.920 1.494 1.00 0.70 H new ATOM 0 HE2 TYR A 59 3.011 9.437 5.511 1.00 0.77 H new ATOM 0 HH TYR A 59 1.921 10.359 3.749 1.00 0.86 H new ATOM 948 N ASN A 60 10.158 6.339 5.381 1.00 0.74 N ATOM 949 CA ASN A 60 11.072 5.414 5.977 1.00 0.79 C ATOM 950 C ASN A 60 10.864 3.951 5.796 1.00 0.75 C ATOM 951 O ASN A 60 11.128 3.097 6.642 1.00 0.86 O ATOM 952 CB ASN A 60 11.617 5.689 7.389 1.00 0.95 C ATOM 953 CG ASN A 60 10.694 5.944 8.572 1.00 1.25 C ATOM 954 OD1 ASN A 60 10.531 7.060 9.064 1.00 1.84 O ATOM 955 ND2 ASN A 60 9.969 4.877 9.002 1.00 1.83 N ATOM 0 H ASN A 60 10.580 6.970 4.699 1.00 0.74 H new ATOM 0 HA ASN A 60 11.855 5.704 5.276 1.00 0.79 H new ATOM 0 HB2 ASN A 60 12.243 4.838 7.656 1.00 0.95 H new ATOM 0 HB3 ASN A 60 12.274 6.555 7.310 1.00 0.95 H new ATOM 0 HD21 ASN A 60 9.278 4.995 9.743 1.00 1.83 H new ATOM 0 HD22 ASN A 60 10.116 3.958 8.584 1.00 1.83 H new ATOM 962 N ILE A 61 10.306 3.552 4.639 1.00 0.67 N ATOM 963 CA ILE A 61 10.099 2.170 4.340 1.00 0.65 C ATOM 964 C ILE A 61 11.382 1.709 3.738 1.00 0.66 C ATOM 965 O ILE A 61 11.834 2.280 2.748 1.00 0.75 O ATOM 966 CB ILE A 61 8.934 2.246 3.398 1.00 0.63 C ATOM 967 CG1 ILE A 61 7.707 2.897 4.060 1.00 0.70 C ATOM 968 CG2 ILE A 61 8.634 0.790 3.005 1.00 0.72 C ATOM 969 CD1 ILE A 61 6.456 2.992 3.189 1.00 0.82 C ATOM 0 H ILE A 61 9.997 4.191 3.907 1.00 0.67 H new ATOM 0 HA ILE A 61 9.874 1.474 5.148 1.00 0.65 H new ATOM 0 HB ILE A 61 9.167 2.866 2.532 1.00 0.63 H new ATOM 0 HG12 ILE A 61 7.459 2.332 4.959 1.00 0.70 H new ATOM 0 HG13 ILE A 61 7.981 3.902 4.381 1.00 0.70 H new ATOM 0 HG21 ILE A 61 7.791 0.766 2.315 1.00 0.72 H new ATOM 0 HG22 ILE A 61 9.510 0.355 2.523 1.00 0.72 H new ATOM 0 HG23 ILE A 61 8.389 0.215 3.898 1.00 0.72 H new ATOM 0 HD11 ILE A 61 5.654 3.466 3.755 1.00 0.82 H new ATOM 0 HD12 ILE A 61 6.675 3.586 2.302 1.00 0.82 H new ATOM 0 HD13 ILE A 61 6.145 1.991 2.888 1.00 0.82 H new ATOM 981 N GLN A 62 12.042 0.645 4.230 1.00 0.67 N ATOM 982 CA GLN A 62 13.358 0.367 3.746 1.00 0.70 C ATOM 983 C GLN A 62 13.613 -1.102 3.771 1.00 0.62 C ATOM 984 O GLN A 62 13.950 -1.705 2.754 1.00 0.64 O ATOM 985 CB GLN A 62 14.434 1.006 4.639 1.00 0.85 C ATOM 986 CG GLN A 62 15.817 1.156 4.000 1.00 1.27 C ATOM 987 CD GLN A 62 16.849 1.494 5.066 1.00 1.57 C ATOM 988 OE1 GLN A 62 16.494 2.101 6.075 1.00 2.08 O ATOM 989 NE2 GLN A 62 18.172 1.270 4.841 1.00 2.16 N ATOM 0 H GLN A 62 11.683 0.000 4.934 1.00 0.67 H new ATOM 0 HA GLN A 62 13.412 0.772 2.735 1.00 0.70 H new ATOM 0 HB2 GLN A 62 14.087 1.992 4.947 1.00 0.85 H new ATOM 0 HB3 GLN A 62 14.534 0.406 5.543 1.00 0.85 H new ATOM 0 HG2 GLN A 62 16.095 0.232 3.493 1.00 1.27 H new ATOM 0 HG3 GLN A 62 15.794 1.940 3.243 1.00 1.27 H new ATOM 0 HE21 GLN A 62 18.469 0.767 4.005 1.00 2.16 H new ATOM 0 HE22 GLN A 62 18.867 1.605 5.508 1.00 2.16 H new ATOM 998 N LYS A 63 13.351 -1.716 4.937 1.00 0.64 N ATOM 999 CA LYS A 63 13.326 -3.140 5.072 1.00 0.62 C ATOM 1000 C LYS A 63 12.063 -3.763 4.590 1.00 0.59 C ATOM 1001 O LYS A 63 11.192 -3.033 4.119 1.00 0.66 O ATOM 1002 CB LYS A 63 13.501 -3.514 6.553 1.00 0.74 C ATOM 1003 CG LYS A 63 14.323 -4.778 6.819 1.00 0.89 C ATOM 1004 CD LYS A 63 15.809 -4.657 6.478 1.00 1.11 C ATOM 1005 CE LYS A 63 16.525 -6.008 6.445 1.00 1.47 C ATOM 1006 NZ LYS A 63 16.207 -6.733 5.195 1.00 2.12 N ATOM 0 H LYS A 63 13.153 -1.215 5.803 1.00 0.64 H new ATOM 0 HA LYS A 63 14.140 -3.519 4.454 1.00 0.62 H new ATOM 0 HB2 LYS A 63 13.975 -2.678 7.068 1.00 0.74 H new ATOM 0 HB3 LYS A 63 12.514 -3.643 6.997 1.00 0.74 H new ATOM 0 HG2 LYS A 63 14.226 -5.043 7.872 1.00 0.89 H new ATOM 0 HG3 LYS A 63 13.898 -5.600 6.243 1.00 0.89 H new ATOM 0 HD2 LYS A 63 15.915 -4.172 5.508 1.00 1.11 H new ATOM 0 HD3 LYS A 63 16.293 -4.013 7.212 1.00 1.11 H new ATOM 0 HE2 LYS A 63 17.602 -5.857 6.521 1.00 1.47 H new ATOM 0 HE3 LYS A 63 16.225 -6.606 7.306 1.00 1.47 H new ATOM 0 HZ1 LYS A 63 16.939 -7.448 5.013 1.00 2.12 H new ATOM 0 HZ2 LYS A 63 15.283 -7.200 5.290 1.00 2.12 H new ATOM 0 HZ3 LYS A 63 16.175 -6.061 4.402 1.00 2.12 H new ATOM 1020 N GLU A 64 11.810 -5.074 4.764 1.00 0.57 N ATOM 1021 CA GLU A 64 10.559 -5.650 4.378 1.00 0.58 C ATOM 1022 C GLU A 64 9.387 -5.322 5.239 1.00 0.56 C ATOM 1023 O GLU A 64 9.019 -5.977 6.213 1.00 0.70 O ATOM 1024 CB GLU A 64 10.726 -7.170 4.215 1.00 0.72 C ATOM 1025 CG GLU A 64 11.852 -7.722 3.338 1.00 0.96 C ATOM 1026 CD GLU A 64 13.276 -7.456 3.805 1.00 1.18 C ATOM 1027 OE1 GLU A 64 13.552 -7.535 5.032 1.00 1.69 O ATOM 1028 OE2 GLU A 64 14.137 -7.128 2.945 1.00 1.71 O ATOM 0 H GLU A 64 12.472 -5.734 5.172 1.00 0.57 H new ATOM 0 HA GLU A 64 10.306 -5.181 3.427 1.00 0.58 H new ATOM 0 HB2 GLU A 64 10.854 -7.592 5.212 1.00 0.72 H new ATOM 0 HB3 GLU A 64 9.787 -7.560 3.822 1.00 0.72 H new ATOM 0 HG2 GLU A 64 11.718 -8.800 3.252 1.00 0.96 H new ATOM 0 HG3 GLU A 64 11.739 -7.305 2.337 1.00 0.96 H new ATOM 1035 N SER A 65 8.709 -4.287 4.712 1.00 0.51 N ATOM 1036 CA SER A 65 7.682 -3.686 5.504 1.00 0.51 C ATOM 1037 C SER A 65 6.260 -4.112 5.366 1.00 0.43 C ATOM 1038 O SER A 65 5.853 -4.784 4.419 1.00 0.50 O ATOM 1039 CB SER A 65 7.688 -2.172 5.232 1.00 0.65 C ATOM 1040 OG SER A 65 8.970 -1.778 5.700 1.00 1.04 O ATOM 0 H SER A 65 8.859 -3.883 3.788 1.00 0.51 H new ATOM 0 HA SER A 65 7.962 -4.023 6.502 1.00 0.51 H new ATOM 0 HB2 SER A 65 7.557 -1.950 4.173 1.00 0.65 H new ATOM 0 HB3 SER A 65 6.887 -1.661 5.766 1.00 0.65 H new ATOM 0 HG SER A 65 9.656 -2.078 5.067 1.00 1.04 H new ATOM 1046 N THR A 66 5.446 -3.817 6.396 1.00 0.45 N ATOM 1047 CA THR A 66 4.063 -4.163 6.295 1.00 0.45 C ATOM 1048 C THR A 66 3.243 -2.938 6.083 1.00 0.43 C ATOM 1049 O THR A 66 3.284 -2.075 6.960 1.00 0.58 O ATOM 1050 CB THR A 66 3.507 -4.909 7.472 1.00 0.61 C ATOM 1051 OG1 THR A 66 4.176 -6.146 7.668 1.00 0.79 O ATOM 1052 CG2 THR A 66 1.989 -5.110 7.331 1.00 0.78 C ATOM 0 H THR A 66 5.728 -3.359 7.263 1.00 0.45 H new ATOM 0 HA THR A 66 4.007 -4.841 5.443 1.00 0.45 H new ATOM 0 HB THR A 66 3.682 -4.302 8.360 1.00 0.61 H new ATOM 0 HG1 THR A 66 3.792 -6.607 8.443 1.00 0.79 H new ATOM 0 HG21 THR A 66 1.612 -5.653 8.197 1.00 0.78 H new ATOM 0 HG22 THR A 66 1.498 -4.139 7.269 1.00 0.78 H new ATOM 0 HG23 THR A 66 1.780 -5.680 6.426 1.00 0.78 H new ATOM 1060 N LEU A 67 2.524 -2.869 4.948 1.00 0.38 N ATOM 1061 CA LEU A 67 1.540 -1.840 4.819 1.00 0.38 C ATOM 1062 C LEU A 67 0.212 -2.497 4.985 1.00 0.37 C ATOM 1063 O LEU A 67 0.033 -3.706 4.854 1.00 0.50 O ATOM 1064 CB LEU A 67 1.534 -1.198 3.423 1.00 0.46 C ATOM 1065 CG LEU A 67 2.627 -0.184 3.045 1.00 0.65 C ATOM 1066 CD1 LEU A 67 4.057 -0.711 3.250 1.00 1.40 C ATOM 1067 CD2 LEU A 67 2.496 0.263 1.579 1.00 1.31 C ATOM 0 H LEU A 67 2.617 -3.497 4.150 1.00 0.38 H new ATOM 0 HA LEU A 67 1.755 -1.066 5.556 1.00 0.38 H new ATOM 0 HB2 LEU A 67 1.573 -2.006 2.693 1.00 0.46 H new ATOM 0 HB3 LEU A 67 0.572 -0.701 3.297 1.00 0.46 H new ATOM 0 HG LEU A 67 2.469 0.655 3.722 1.00 0.65 H new ATOM 0 HD11 LEU A 67 4.773 0.059 2.963 1.00 1.40 H new ATOM 0 HD12 LEU A 67 4.203 -0.969 4.299 1.00 1.40 H new ATOM 0 HD13 LEU A 67 4.210 -1.597 2.634 1.00 1.40 H new ATOM 0 HD21 LEU A 67 3.284 0.979 1.345 1.00 1.31 H new ATOM 0 HD22 LEU A 67 2.588 -0.604 0.925 1.00 1.31 H new ATOM 0 HD23 LEU A 67 1.523 0.731 1.427 1.00 1.31 H new ATOM 1079 N HIS A 68 -0.831 -1.708 5.294 1.00 0.35 N ATOM 1080 CA HIS A 68 -2.131 -2.261 5.514 1.00 0.37 C ATOM 1081 C HIS A 68 -3.110 -1.551 4.644 1.00 0.35 C ATOM 1082 O HIS A 68 -3.225 -0.327 4.676 1.00 0.48 O ATOM 1083 CB HIS A 68 -2.617 -1.963 6.943 1.00 0.49 C ATOM 1084 CG HIS A 68 -1.596 -2.392 7.956 1.00 0.75 C ATOM 1085 ND1 HIS A 68 -0.629 -1.507 8.386 1.00 1.35 N ATOM 1086 CD2 HIS A 68 -1.365 -3.524 8.674 1.00 1.48 C ATOM 1087 CE1 HIS A 68 0.132 -2.115 9.334 1.00 1.41 C ATOM 1088 NE2 HIS A 68 -0.275 -3.360 9.504 1.00 1.51 N ATOM 0 H HIS A 68 -0.776 -0.694 5.391 1.00 0.35 H new ATOM 0 HA HIS A 68 -2.066 -3.332 5.321 1.00 0.37 H new ATOM 0 HB2 HIS A 68 -2.815 -0.896 7.049 1.00 0.49 H new ATOM 0 HB3 HIS A 68 -3.558 -2.481 7.127 1.00 0.49 H new ATOM 0 HD1 HIS A 68 -0.505 -0.553 8.048 1.00 1.35 H new ATOM 0 HD2 HIS A 68 -1.954 -4.427 8.604 1.00 1.48 H new ATOM 0 HE1 HIS A 68 0.947 -1.650 9.868 1.00 1.41 H new ATOM 1096 N LEU A 69 -3.853 -2.305 3.814 1.00 0.36 N ATOM 1097 CA LEU A 69 -4.758 -1.796 2.830 1.00 0.38 C ATOM 1098 C LEU A 69 -6.160 -1.843 3.332 1.00 0.41 C ATOM 1099 O LEU A 69 -6.814 -2.884 3.361 1.00 0.56 O ATOM 1100 CB LEU A 69 -4.488 -2.623 1.562 1.00 0.48 C ATOM 1101 CG LEU A 69 -5.455 -2.357 0.394 1.00 0.56 C ATOM 1102 CD1 LEU A 69 -5.517 -0.896 -0.082 1.00 1.01 C ATOM 1103 CD2 LEU A 69 -5.220 -3.224 -0.853 1.00 1.14 C ATOM 0 H LEU A 69 -3.820 -3.324 3.831 1.00 0.36 H new ATOM 0 HA LEU A 69 -4.607 -0.741 2.602 1.00 0.38 H new ATOM 0 HB2 LEU A 69 -3.471 -2.422 1.225 1.00 0.48 H new ATOM 0 HB3 LEU A 69 -4.535 -3.681 1.819 1.00 0.48 H new ATOM 0 HG LEU A 69 -6.403 -2.630 0.858 1.00 0.56 H new ATOM 0 HD11 LEU A 69 -6.225 -0.812 -0.906 1.00 1.01 H new ATOM 0 HD12 LEU A 69 -5.841 -0.259 0.741 1.00 1.01 H new ATOM 0 HD13 LEU A 69 -4.529 -0.581 -0.418 1.00 1.01 H new ATOM 0 HD21 LEU A 69 -5.949 -2.964 -1.620 1.00 1.14 H new ATOM 0 HD22 LEU A 69 -4.214 -3.048 -1.234 1.00 1.14 H new ATOM 0 HD23 LEU A 69 -5.330 -4.276 -0.590 1.00 1.14 H new ATOM 1115 N VAL A 70 -6.707 -0.633 3.549 1.00 0.45 N ATOM 1116 CA VAL A 70 -8.040 -0.269 3.913 1.00 0.56 C ATOM 1117 C VAL A 70 -8.866 0.137 2.742 1.00 0.55 C ATOM 1118 O VAL A 70 -8.485 1.071 2.037 1.00 0.58 O ATOM 1119 CB VAL A 70 -7.893 0.728 5.024 1.00 0.77 C ATOM 1120 CG1 VAL A 70 -9.151 1.569 5.299 1.00 1.23 C ATOM 1121 CG2 VAL A 70 -7.444 -0.108 6.235 1.00 0.97 C ATOM 0 H VAL A 70 -6.128 0.201 3.454 1.00 0.45 H new ATOM 0 HA VAL A 70 -8.627 -1.110 4.283 1.00 0.56 H new ATOM 0 HB VAL A 70 -7.167 1.497 4.762 1.00 0.77 H new ATOM 0 HG11 VAL A 70 -8.954 2.262 6.117 1.00 1.23 H new ATOM 0 HG12 VAL A 70 -9.416 2.131 4.403 1.00 1.23 H new ATOM 0 HG13 VAL A 70 -9.976 0.911 5.572 1.00 1.23 H new ATOM 0 HG21 VAL A 70 -7.311 0.544 7.098 1.00 0.97 H new ATOM 0 HG22 VAL A 70 -8.202 -0.858 6.460 1.00 0.97 H new ATOM 0 HG23 VAL A 70 -6.500 -0.603 6.006 1.00 0.97 H new ATOM 1131 N LEU A 71 -9.991 -0.543 2.460 1.00 0.73 N ATOM 1132 CA LEU A 71 -10.739 -0.162 1.302 1.00 0.84 C ATOM 1133 C LEU A 71 -11.895 0.661 1.758 1.00 0.85 C ATOM 1134 O LEU A 71 -12.774 0.176 2.469 1.00 1.03 O ATOM 1135 CB LEU A 71 -11.201 -1.355 0.449 1.00 1.26 C ATOM 1136 CG LEU A 71 -10.168 -2.386 -0.034 1.00 1.86 C ATOM 1137 CD1 LEU A 71 -10.868 -3.239 -1.106 1.00 1.95 C ATOM 1138 CD2 LEU A 71 -8.825 -1.774 -0.464 1.00 2.78 C ATOM 0 H LEU A 71 -10.370 -1.319 3.003 1.00 0.73 H new ATOM 0 HA LEU A 71 -10.089 0.414 0.643 1.00 0.84 H new ATOM 0 HB2 LEU A 71 -11.956 -1.893 1.022 1.00 1.26 H new ATOM 0 HB3 LEU A 71 -11.698 -0.952 -0.434 1.00 1.26 H new ATOM 0 HG LEU A 71 -9.853 -3.026 0.790 1.00 1.86 H new ATOM 0 HD11 LEU A 71 -10.174 -3.990 -1.483 1.00 1.95 H new ATOM 0 HD12 LEU A 71 -11.735 -3.733 -0.668 1.00 1.95 H new ATOM 0 HD13 LEU A 71 -11.191 -2.599 -1.927 1.00 1.95 H new ATOM 0 HD21 LEU A 71 -8.152 -2.567 -0.791 1.00 2.78 H new ATOM 0 HD22 LEU A 71 -8.989 -1.076 -1.285 1.00 2.78 H new ATOM 0 HD23 LEU A 71 -8.380 -1.245 0.379 1.00 2.78 H new