USER MOD reduce.3.24.130724 H: found=0, std=0, add=630, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 629 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 22 THR OG1 : rot 180:sc= 0.204 USER MOD Set 1.2: A 25 ASN : amide:sc= 0.21 X(o=0.41,f=0.18) USER MOD Set 2.1: A 6 LYS NZ :NH3+ -153:sc= 0.853 (180deg=-0.0582) USER MOD Set 2.2: A 12 THR OG1 : rot 180:sc= 0.769 USER MOD Single : A 1 MET CE :methyl -150:sc= 0 (180deg=-0.565) USER MOD Single : A 1 MET N :NH3+ 165:sc= 1.29 (180deg=1.07) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=-0.12) USER MOD Single : A 7 THR OG1 : rot 166:sc= 1.16 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 155:sc= 1.1 (180deg=0.881) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0.0313 USER MOD Single : A 27 LYS NZ :NH3+ -176:sc= 2.02 (180deg=1.8) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= -0.171 X(o=-0.17,f=-0.44) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= -0.0677 K(o=-0.068,f=-1.6!) USER MOD Single : A 41 GLN : amide:sc= 0.918 K(o=0.92,f=-3!) USER MOD Single : A 48 LYS NZ :NH3+ 159:sc= -0.0345 (180deg=-0.506) USER MOD Single : A 49 GLN : amide:sc= -0.133 X(o=-0.13,f=0) USER MOD Single : A 55 THR OG1 : rot -29:sc= 1.25 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 90:sc= 0 USER MOD Single : A 60 ASN : amide:sc= 0 X(o=0,f=-0.064) USER MOD Single : A 62 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot 84:sc= 1.2 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 11.722 -6.598 -4.903 1.00 9.67 N ATOM 2 CA MET A 1 11.819 -7.174 -3.542 1.00 10.38 C ATOM 3 C MET A 1 10.392 -7.666 -3.125 1.00 9.62 C ATOM 4 O MET A 1 9.429 -7.108 -3.656 1.00 9.62 O ATOM 5 CB MET A 1 12.288 -6.068 -2.449 1.00 13.77 C ATOM 6 CG MET A 1 11.414 -4.816 -2.387 1.00 16.29 C ATOM 7 SD MET A 1 12.258 -3.559 -1.329 1.00 17.17 S ATOM 8 CE MET A 1 10.732 -2.558 -1.414 1.00 16.11 C ATOM 0 H1 MET A 1 12.577 -6.041 -5.106 1.00 9.67 H new ATOM 0 H2 MET A 1 11.635 -7.366 -5.599 1.00 9.67 H new ATOM 0 H3 MET A 1 10.886 -5.982 -4.961 1.00 9.67 H new ATOM 0 HA MET A 1 12.553 -7.980 -3.564 1.00 10.38 H new ATOM 0 HB2 MET A 1 12.300 -6.534 -1.464 1.00 13.77 H new ATOM 0 HB3 MET A 1 13.312 -5.768 -2.673 1.00 13.77 H new ATOM 0 HG2 MET A 1 11.251 -4.419 -3.389 1.00 16.29 H new ATOM 0 HG3 MET A 1 10.434 -5.059 -1.977 1.00 16.29 H new ATOM 0 HE1 MET A 1 10.986 -1.500 -1.343 1.00 16.11 H new ATOM 0 HE2 MET A 1 10.225 -2.747 -2.360 1.00 16.11 H new ATOM 0 HE3 MET A 1 10.073 -2.829 -0.589 1.00 16.11 H new ATOM 20 N GLN A 2 10.162 -8.460 -2.079 1.00 9.27 N ATOM 21 CA GLN A 2 8.791 -8.797 -1.594 1.00 9.07 C ATOM 22 C GLN A 2 8.554 -8.045 -0.346 1.00 8.72 C ATOM 23 O GLN A 2 9.436 -7.878 0.518 1.00 8.22 O ATOM 24 CB GLN A 2 8.768 -10.303 -1.292 1.00 14.46 C ATOM 25 CG GLN A 2 8.907 -11.297 -2.495 1.00 17.01 C ATOM 26 CD GLN A 2 9.104 -12.748 -2.025 1.00 20.10 C ATOM 27 OE1 GLN A 2 9.166 -13.185 -0.894 1.00 21.89 O ATOM 28 NE2 GLN A 2 9.137 -13.559 -3.089 1.00 19.49 N ATOM 0 H GLN A 2 10.907 -8.895 -1.535 1.00 9.27 H new ATOM 0 HA GLN A 2 8.028 -8.545 -2.331 1.00 9.07 H new ATOM 0 HB2 GLN A 2 9.574 -10.515 -0.589 1.00 14.46 H new ATOM 0 HB3 GLN A 2 7.832 -10.527 -0.781 1.00 14.46 H new ATOM 0 HG2 GLN A 2 8.016 -11.236 -3.120 1.00 17.01 H new ATOM 0 HG3 GLN A 2 9.752 -10.999 -3.115 1.00 17.01 H new ATOM 0 HE21 GLN A 2 9.083 -13.168 -4.030 1.00 19.49 H new ATOM 0 HE22 GLN A 2 9.216 -14.568 -2.959 1.00 19.49 H new ATOM 37 N ILE A 3 7.295 -7.481 -0.250 1.00 5.87 N ATOM 38 CA ILE A 3 6.856 -6.949 1.015 1.00 5.07 C ATOM 39 C ILE A 3 5.480 -7.513 1.280 1.00 4.01 C ATOM 40 O ILE A 3 4.920 -8.234 0.426 1.00 4.61 O ATOM 41 CB ILE A 3 6.680 -5.412 0.981 1.00 6.55 C ATOM 42 CG1 ILE A 3 5.715 -4.755 -0.034 1.00 4.72 C ATOM 43 CG2 ILE A 3 8.142 -4.898 1.008 1.00 5.58 C ATOM 44 CD1 ILE A 3 5.700 -3.212 0.040 1.00 10.83 C ATOM 0 H ILE A 3 6.626 -7.404 -1.016 1.00 5.87 H new ATOM 0 HA ILE A 3 7.602 -7.209 1.766 1.00 5.07 H new ATOM 0 HB ILE A 3 6.082 -5.085 1.832 1.00 6.55 H new ATOM 0 HG12 ILE A 3 5.998 -5.060 -1.042 1.00 4.72 H new ATOM 0 HG13 ILE A 3 4.706 -5.129 0.141 1.00 4.72 H new ATOM 0 HG21 ILE A 3 8.145 -3.808 0.987 1.00 5.58 H new ATOM 0 HG22 ILE A 3 8.633 -5.245 1.917 1.00 5.58 H new ATOM 0 HG23 ILE A 3 8.678 -5.279 0.139 1.00 5.58 H new ATOM 0 HD11 ILE A 3 5.002 -2.819 -0.699 1.00 10.83 H new ATOM 0 HD12 ILE A 3 5.388 -2.899 1.036 1.00 10.83 H new ATOM 0 HD13 ILE A 3 6.699 -2.828 -0.165 1.00 10.83 H new ATOM 56 N PHE A 4 4.950 -7.272 2.509 1.00 4.55 N ATOM 57 CA PHE A 4 3.662 -7.758 2.955 1.00 4.68 C ATOM 58 C PHE A 4 2.659 -6.668 3.029 1.00 5.30 C ATOM 59 O PHE A 4 2.987 -5.533 3.457 1.00 5.58 O ATOM 60 CB PHE A 4 3.828 -8.358 4.356 1.00 4.83 C ATOM 61 CG PHE A 4 4.752 -9.512 4.320 1.00 7.97 C ATOM 62 CD1 PHE A 4 4.715 -10.625 3.439 1.00 6.69 C ATOM 63 CD2 PHE A 4 5.823 -9.419 5.207 1.00 8.34 C ATOM 64 CE1 PHE A 4 5.717 -11.580 3.480 1.00 9.10 C ATOM 65 CE2 PHE A 4 6.827 -10.382 5.290 1.00 10.61 C ATOM 66 CZ PHE A 4 6.813 -11.428 4.366 1.00 8.90 C ATOM 0 H PHE A 4 5.435 -6.720 3.216 1.00 4.55 H new ATOM 0 HA PHE A 4 3.310 -8.500 2.239 1.00 4.68 H new ATOM 0 HB2 PHE A 4 4.210 -7.600 5.040 1.00 4.83 H new ATOM 0 HB3 PHE A 4 2.858 -8.673 4.740 1.00 4.83 H new ATOM 0 HD1 PHE A 4 3.903 -10.727 2.735 1.00 6.69 H new ATOM 0 HD2 PHE A 4 5.877 -8.561 5.860 1.00 8.34 H new ATOM 0 HE1 PHE A 4 5.663 -12.444 2.834 1.00 9.10 H new ATOM 0 HE2 PHE A 4 7.594 -10.321 6.048 1.00 10.61 H new ATOM 0 HZ PHE A 4 7.639 -12.123 4.326 1.00 8.90 H new ATOM 76 N VAL A 5 1.365 -6.910 2.719 1.00 4.44 N ATOM 77 CA VAL A 5 0.303 -5.899 3.112 1.00 3.87 C ATOM 78 C VAL A 5 -0.680 -6.714 3.914 1.00 4.93 C ATOM 79 O VAL A 5 -1.049 -7.832 3.504 1.00 6.84 O ATOM 80 CB VAL A 5 -0.381 -5.195 1.977 1.00 2.99 C ATOM 81 CG1 VAL A 5 -1.285 -4.007 2.392 1.00 5.28 C ATOM 82 CG2 VAL A 5 0.793 -4.728 1.046 1.00 9.13 C ATOM 0 H VAL A 5 1.024 -7.737 2.229 1.00 4.44 H new ATOM 0 HA VAL A 5 0.761 -5.072 3.654 1.00 3.87 H new ATOM 0 HB VAL A 5 -1.084 -5.870 1.488 1.00 2.99 H new ATOM 0 HG11 VAL A 5 -1.734 -3.564 1.503 1.00 5.28 H new ATOM 0 HG12 VAL A 5 -2.072 -4.363 3.057 1.00 5.28 H new ATOM 0 HG13 VAL A 5 -0.686 -3.257 2.908 1.00 5.28 H new ATOM 0 HG21 VAL A 5 0.386 -4.200 0.184 1.00 9.13 H new ATOM 0 HG22 VAL A 5 1.454 -4.062 1.600 1.00 9.13 H new ATOM 0 HG23 VAL A 5 1.356 -5.597 0.707 1.00 9.13 H new ATOM 92 N LYS A 6 -1.186 -6.183 5.036 1.00 6.04 N ATOM 93 CA LYS A 6 -2.306 -6.804 5.737 1.00 6.12 C ATOM 94 C LYS A 6 -3.636 -6.062 5.299 1.00 6.57 C ATOM 95 O LYS A 6 -3.594 -4.872 5.398 1.00 5.76 O ATOM 96 CB LYS A 6 -2.077 -6.920 7.278 1.00 7.45 C ATOM 97 CG LYS A 6 -0.778 -7.785 7.616 1.00 11.12 C ATOM 98 CD LYS A 6 -0.496 -7.884 9.139 1.00 14.54 C ATOM 99 CE LYS A 6 -1.457 -8.779 9.883 1.00 18.84 C ATOM 100 NZ LYS A 6 -1.156 -10.184 9.574 1.00 20.55 N ATOM 0 H LYS A 6 -0.836 -5.330 5.471 1.00 6.04 H new ATOM 0 HA LYS A 6 -2.401 -7.849 5.444 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -1.973 -5.923 7.707 1.00 7.45 H new ATOM 0 HB3 LYS A 6 -2.950 -7.377 7.743 1.00 7.45 H new ATOM 0 HG2 LYS A 6 -0.900 -8.789 7.209 1.00 11.12 H new ATOM 0 HG3 LYS A 6 0.086 -7.343 7.120 1.00 11.12 H new ATOM 0 HD2 LYS A 6 0.518 -8.254 9.287 1.00 14.54 H new ATOM 0 HD3 LYS A 6 -0.537 -6.884 9.572 1.00 14.54 H new ATOM 0 HE2 LYS A 6 -1.376 -8.606 10.956 1.00 18.84 H new ATOM 0 HE3 LYS A 6 -2.483 -8.545 9.599 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 -2.019 -10.755 9.678 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 -0.808 -10.258 8.597 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 -0.428 -10.535 10.228 1.00 20.55 H new ATOM 114 N THR A 7 -4.670 -6.697 4.718 1.00 7.41 N ATOM 115 CA THR A 7 -5.750 -6.088 3.989 1.00 7.48 C ATOM 116 C THR A 7 -6.898 -5.573 4.902 1.00 8.75 C ATOM 117 O THR A 7 -6.719 -5.113 6.072 1.00 8.58 O ATOM 118 CB THR A 7 -6.284 -7.014 2.889 1.00 9.61 C ATOM 119 OG1 THR A 7 -7.012 -8.160 3.338 1.00 11.78 O ATOM 120 CG2 THR A 7 -4.996 -7.437 2.122 1.00 9.17 C ATOM 0 H THR A 7 -4.761 -7.712 4.759 1.00 7.41 H new ATOM 0 HA THR A 7 -5.324 -5.206 3.511 1.00 7.48 H new ATOM 0 HB THR A 7 -7.027 -6.490 2.288 1.00 9.61 H new ATOM 0 HG1 THR A 7 -7.495 -8.557 2.583 1.00 11.78 H new ATOM 0 HG21 THR A 7 -5.263 -8.107 1.305 1.00 9.17 H new ATOM 0 HG22 THR A 7 -4.505 -6.551 1.719 1.00 9.17 H new ATOM 0 HG23 THR A 7 -4.318 -7.949 2.805 1.00 9.17 H new ATOM 128 N LEU A 8 -8.154 -5.534 4.388 1.00 9.84 N ATOM 129 CA LEU A 8 -9.259 -5.003 5.037 1.00 14.15 C ATOM 130 C LEU A 8 -9.678 -5.725 6.306 1.00 17.37 C ATOM 131 O LEU A 8 -10.038 -5.118 7.292 1.00 17.01 O ATOM 132 CB LEU A 8 -10.476 -4.747 4.203 1.00 16.63 C ATOM 133 CG LEU A 8 -10.319 -3.751 3.041 1.00 18.88 C ATOM 134 CD1 LEU A 8 -11.669 -3.628 2.293 1.00 19.31 C ATOM 135 CD2 LEU A 8 -9.722 -2.404 3.457 1.00 18.59 C ATOM 0 H LEU A 8 -8.376 -5.903 3.463 1.00 9.84 H new ATOM 0 HA LEU A 8 -8.846 -4.031 5.305 1.00 14.15 H new ATOM 0 HB2 LEU A 8 -10.814 -5.699 3.792 1.00 16.63 H new ATOM 0 HB3 LEU A 8 -11.268 -4.384 4.858 1.00 16.63 H new ATOM 0 HG LEU A 8 -9.576 -4.148 2.349 1.00 18.88 H new ATOM 0 HD11 LEU A 8 -11.565 -2.923 1.468 1.00 19.31 H new ATOM 0 HD12 LEU A 8 -11.959 -4.604 1.903 1.00 19.31 H new ATOM 0 HD13 LEU A 8 -12.435 -3.270 2.981 1.00 19.31 H new ATOM 0 HD21 LEU A 8 -9.642 -1.756 2.584 1.00 18.59 H new ATOM 0 HD22 LEU A 8 -10.366 -1.934 4.200 1.00 18.59 H new ATOM 0 HD23 LEU A 8 -8.731 -2.561 3.884 1.00 18.59 H new ATOM 147 N THR A 9 -9.603 -7.095 6.267 1.00 18.33 N ATOM 148 CA THR A 9 -9.912 -7.976 7.426 1.00 19.24 C ATOM 149 C THR A 9 -8.690 -8.290 8.214 1.00 19.48 C ATOM 150 O THR A 9 -8.661 -8.992 9.199 1.00 23.14 O ATOM 151 CB THR A 9 -10.647 -9.272 7.076 1.00 18.97 C ATOM 152 OG1 THR A 9 -9.920 -9.969 6.069 1.00 20.24 O ATOM 153 CG2 THR A 9 -12.031 -8.884 6.488 1.00 19.70 C ATOM 0 H THR A 9 -9.327 -7.609 5.431 1.00 18.33 H new ATOM 0 HA THR A 9 -10.604 -7.388 8.029 1.00 19.24 H new ATOM 0 HB THR A 9 -10.750 -9.899 7.961 1.00 18.97 H new ATOM 0 HG1 THR A 9 -10.388 -10.800 5.844 1.00 20.24 H new ATOM 0 HG21 THR A 9 -12.582 -9.788 6.227 1.00 19.70 H new ATOM 0 HG22 THR A 9 -12.595 -8.316 7.228 1.00 19.70 H new ATOM 0 HG23 THR A 9 -11.889 -8.275 5.595 1.00 19.70 H new ATOM 161 N GLY A 10 -7.579 -7.678 7.760 1.00 19.43 N ATOM 162 CA GLY A 10 -6.243 -7.838 8.303 1.00 18.74 C ATOM 163 C GLY A 10 -5.446 -8.986 7.781 1.00 17.62 C ATOM 164 O GLY A 10 -4.420 -9.366 8.266 1.00 19.74 O ATOM 0 H GLY A 10 -7.604 -7.033 6.970 1.00 19.43 H new ATOM 0 HA2 GLY A 10 -5.685 -6.921 8.113 1.00 18.74 H new ATOM 0 HA3 GLY A 10 -6.325 -7.943 9.385 1.00 18.74 H new ATOM 168 N LYS A 11 -5.940 -9.583 6.688 1.00 13.56 N ATOM 169 CA LYS A 11 -5.263 -10.691 6.025 1.00 11.91 C ATOM 170 C LYS A 11 -3.937 -10.369 5.322 1.00 10.18 C ATOM 171 O LYS A 11 -4.077 -9.592 4.384 1.00 9.10 O ATOM 172 CB LYS A 11 -6.235 -11.388 5.026 1.00 13.43 C ATOM 173 CG LYS A 11 -5.809 -12.665 4.321 1.00 16.69 C ATOM 174 CD LYS A 11 -6.785 -12.925 3.109 1.00 17.92 C ATOM 175 CE LYS A 11 -6.781 -11.777 2.060 1.00 20.81 C ATOM 176 NZ LYS A 11 -7.327 -12.183 0.785 1.00 21.93 N ATOM 0 H LYS A 11 -6.817 -9.308 6.245 1.00 13.56 H new ATOM 0 HA LYS A 11 -4.979 -11.354 6.842 1.00 11.91 H new ATOM 0 HB2 LYS A 11 -7.155 -11.608 5.568 1.00 13.43 H new ATOM 0 HB3 LYS A 11 -6.485 -10.659 4.255 1.00 13.43 H new ATOM 0 HG2 LYS A 11 -4.782 -12.576 3.967 1.00 16.69 H new ATOM 0 HG3 LYS A 11 -5.835 -13.506 5.014 1.00 16.69 H new ATOM 0 HD2 LYS A 11 -6.504 -13.857 2.619 1.00 17.92 H new ATOM 0 HD3 LYS A 11 -7.798 -13.057 3.489 1.00 17.92 H new ATOM 0 HE2 LYS A 11 -7.357 -10.936 2.446 1.00 20.81 H new ATOM 0 HE3 LYS A 11 -5.759 -11.425 1.917 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 -7.693 -11.349 0.283 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 -6.582 -12.631 0.215 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 -8.100 -12.861 0.939 1.00 21.93 H new ATOM 190 N THR A 12 -2.748 -10.927 5.729 1.00 9.63 N ATOM 191 CA THR A 12 -1.478 -10.768 5.018 1.00 9.85 C ATOM 192 C THR A 12 -1.467 -11.291 3.576 1.00 11.66 C ATOM 193 O THR A 12 -1.695 -12.490 3.332 1.00 12.33 O ATOM 194 CB THR A 12 -0.268 -11.388 5.697 1.00 10.85 C ATOM 195 OG1 THR A 12 -0.307 -11.179 7.083 1.00 10.91 O ATOM 196 CG2 THR A 12 1.014 -10.646 5.238 1.00 9.63 C ATOM 0 H THR A 12 -2.669 -11.500 6.569 1.00 9.63 H new ATOM 0 HA THR A 12 -1.397 -9.681 5.028 1.00 9.85 H new ATOM 0 HB THR A 12 -0.271 -12.449 5.445 1.00 10.85 H new ATOM 0 HG1 THR A 12 0.481 -11.588 7.498 1.00 10.91 H new ATOM 0 HG21 THR A 12 1.884 -11.088 5.723 1.00 9.63 H new ATOM 0 HG22 THR A 12 1.118 -10.734 4.157 1.00 9.63 H new ATOM 0 HG23 THR A 12 0.943 -9.593 5.511 1.00 9.63 H new ATOM 204 N ILE A 13 -1.201 -10.426 2.626 1.00 10.42 N ATOM 205 CA ILE A 13 -0.815 -10.700 1.256 1.00 11.84 C ATOM 206 C ILE A 13 0.635 -10.411 0.995 1.00 10.55 C ATOM 207 O ILE A 13 1.235 -9.646 1.711 1.00 11.92 O ATOM 208 CB ILE A 13 -1.739 -9.920 0.306 1.00 14.86 C ATOM 209 CG1 ILE A 13 -1.742 -8.424 0.615 1.00 14.87 C ATOM 210 CG2 ILE A 13 -3.186 -10.493 0.508 1.00 17.08 C ATOM 211 CD1 ILE A 13 -2.326 -7.742 -0.561 1.00 16.46 C ATOM 0 H ILE A 13 -1.253 -9.423 2.805 1.00 10.42 H new ATOM 0 HA ILE A 13 -0.933 -11.768 1.072 1.00 11.84 H new ATOM 0 HB ILE A 13 -1.390 -10.036 -0.720 1.00 14.86 H new ATOM 0 HG12 ILE A 13 -2.327 -8.216 1.511 1.00 14.87 H new ATOM 0 HG13 ILE A 13 -0.730 -8.067 0.805 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -3.880 -9.968 -0.148 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -3.193 -11.556 0.268 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -3.491 -10.353 1.545 1.00 17.08 H new ATOM 0 HD11 ILE A 13 -2.348 -6.667 -0.384 1.00 16.46 H new ATOM 0 HD12 ILE A 13 -1.720 -7.952 -1.442 1.00 16.46 H new ATOM 0 HD13 ILE A 13 -3.341 -8.104 -0.724 1.00 16.46 H new ATOM 223 N THR A 14 1.203 -11.014 -0.067 1.00 9.39 N ATOM 224 CA THR A 14 2.625 -10.812 -0.397 1.00 9.63 C ATOM 225 C THR A 14 2.667 -10.179 -1.754 1.00 11.20 C ATOM 226 O THR A 14 2.061 -10.635 -2.736 1.00 11.63 O ATOM 227 CB THR A 14 3.493 -12.047 -0.467 1.00 10.38 C ATOM 228 OG1 THR A 14 3.444 -12.769 0.712 1.00 16.30 O ATOM 229 CG2 THR A 14 4.927 -11.654 -0.723 1.00 11.66 C ATOM 0 H THR A 14 0.706 -11.637 -0.703 1.00 9.39 H new ATOM 0 HA THR A 14 3.032 -10.216 0.420 1.00 9.63 H new ATOM 0 HB THR A 14 3.113 -12.667 -1.279 1.00 10.38 H new ATOM 0 HG1 THR A 14 4.014 -13.562 0.634 1.00 16.30 H new ATOM 0 HG21 THR A 14 5.546 -12.550 -0.772 1.00 11.66 H new ATOM 0 HG22 THR A 14 4.993 -11.115 -1.668 1.00 11.66 H new ATOM 0 HG23 THR A 14 5.279 -11.014 0.086 1.00 11.66 H new ATOM 237 N LEU A 15 3.396 -9.061 -1.851 1.00 8.29 N ATOM 238 CA LEU A 15 3.532 -8.310 -3.068 1.00 9.03 C ATOM 239 C LEU A 15 4.961 -8.153 -3.464 1.00 8.59 C ATOM 240 O LEU A 15 5.788 -7.570 -2.723 1.00 7.79 O ATOM 241 CB LEU A 15 2.842 -6.917 -3.044 1.00 11.08 C ATOM 242 CG LEU A 15 1.376 -6.833 -2.574 1.00 15.79 C ATOM 243 CD1 LEU A 15 0.908 -5.354 -2.458 1.00 15.88 C ATOM 244 CD2 LEU A 15 0.413 -7.639 -3.537 1.00 15.27 C ATOM 0 H LEU A 15 3.909 -8.661 -1.065 1.00 8.29 H new ATOM 0 HA LEU A 15 3.008 -8.908 -3.814 1.00 9.03 H new ATOM 0 HB2 LEU A 15 3.434 -6.264 -2.403 1.00 11.08 H new ATOM 0 HB3 LEU A 15 2.892 -6.504 -4.052 1.00 11.08 H new ATOM 0 HG LEU A 15 1.327 -7.289 -1.585 1.00 15.79 H new ATOM 0 HD11 LEU A 15 -0.129 -5.326 -2.125 1.00 15.88 H new ATOM 0 HD12 LEU A 15 1.535 -4.829 -1.737 1.00 15.88 H new ATOM 0 HD13 LEU A 15 0.990 -4.869 -3.431 1.00 15.88 H new ATOM 0 HD21 LEU A 15 -0.613 -7.559 -3.177 1.00 15.27 H new ATOM 0 HD22 LEU A 15 0.477 -7.227 -4.544 1.00 15.27 H new ATOM 0 HD23 LEU A 15 0.710 -8.688 -3.555 1.00 15.27 H new ATOM 256 N GLU A 16 5.266 -8.549 -4.677 1.00 11.04 N ATOM 257 CA GLU A 16 6.593 -8.349 -5.228 1.00 11.50 C ATOM 258 C GLU A 16 6.678 -6.937 -5.940 1.00 10.13 C ATOM 259 O GLU A 16 6.123 -6.696 -7.000 1.00 9.83 O ATOM 260 CB GLU A 16 7.010 -9.490 -6.162 1.00 17.22 C ATOM 261 CG GLU A 16 8.541 -9.557 -6.396 1.00 23.33 C ATOM 262 CD GLU A 16 8.910 -10.553 -7.454 1.00 26.99 C ATOM 263 OE1 GLU A 16 8.707 -10.311 -8.684 1.00 28.90 O ATOM 264 OE2 GLU A 16 9.485 -11.583 -7.056 1.00 28.86 O ATOM 0 H GLU A 16 4.612 -9.014 -5.307 1.00 11.04 H new ATOM 0 HA GLU A 16 7.307 -8.360 -4.404 1.00 11.50 H new ATOM 0 HB2 GLU A 16 6.671 -10.437 -5.742 1.00 17.22 H new ATOM 0 HB3 GLU A 16 6.507 -9.368 -7.121 1.00 17.22 H new ATOM 0 HG2 GLU A 16 8.906 -8.571 -6.684 1.00 23.33 H new ATOM 0 HG3 GLU A 16 9.038 -9.820 -5.462 1.00 23.33 H new ATOM 271 N VAL A 17 7.386 -5.936 -5.372 1.00 8.99 N ATOM 272 CA VAL A 17 7.406 -4.574 -5.853 1.00 8.85 C ATOM 273 C VAL A 17 8.826 -4.185 -5.886 1.00 8.04 C ATOM 274 O VAL A 17 9.730 -4.640 -5.143 1.00 8.99 O ATOM 275 CB VAL A 17 6.610 -3.631 -5.006 1.00 9.78 C ATOM 276 CG1 VAL A 17 5.061 -3.972 -4.931 1.00 12.05 C ATOM 277 CG2 VAL A 17 7.252 -3.706 -3.576 1.00 10.54 C ATOM 0 H VAL A 17 7.968 -6.077 -4.546 1.00 8.99 H new ATOM 0 HA VAL A 17 6.937 -4.519 -6.835 1.00 8.85 H new ATOM 0 HB VAL A 17 6.649 -2.634 -5.445 1.00 9.78 H new ATOM 0 HG11 VAL A 17 4.558 -3.241 -4.298 1.00 12.05 H new ATOM 0 HG12 VAL A 17 4.633 -3.941 -5.933 1.00 12.05 H new ATOM 0 HG13 VAL A 17 4.928 -4.969 -4.511 1.00 12.05 H new ATOM 0 HG21 VAL A 17 6.717 -3.038 -2.901 1.00 10.54 H new ATOM 0 HG22 VAL A 17 7.188 -4.728 -3.201 1.00 10.54 H new ATOM 0 HG23 VAL A 17 8.298 -3.405 -3.631 1.00 10.54 H new ATOM 287 N GLU A 18 9.161 -3.089 -6.640 1.00 7.29 N ATOM 288 CA GLU A 18 10.479 -2.427 -6.543 1.00 7.08 C ATOM 289 C GLU A 18 10.405 -1.374 -5.486 1.00 6.45 C ATOM 290 O GLU A 18 9.310 -0.887 -5.294 1.00 5.28 O ATOM 291 CB GLU A 18 10.705 -1.742 -7.879 1.00 10.28 C ATOM 292 CG GLU A 18 10.874 -2.675 -9.088 1.00 12.65 C ATOM 293 CD GLU A 18 12.205 -3.504 -8.917 1.00 14.15 C ATOM 294 OE1 GLU A 18 13.225 -2.787 -8.875 1.00 18.17 O ATOM 295 OE2 GLU A 18 12.248 -4.739 -8.797 1.00 14.33 O ATOM 0 H GLU A 18 8.530 -2.657 -7.315 1.00 7.29 H new ATOM 0 HA GLU A 18 11.272 -3.136 -6.305 1.00 7.08 H new ATOM 0 HB2 GLU A 18 9.863 -1.077 -8.072 1.00 10.28 H new ATOM 0 HB3 GLU A 18 11.594 -1.116 -7.800 1.00 10.28 H new ATOM 0 HG2 GLU A 18 10.020 -3.347 -9.167 1.00 12.65 H new ATOM 0 HG3 GLU A 18 10.908 -2.094 -10.010 1.00 12.65 H new ATOM 302 N PRO A 19 11.439 -0.883 -4.829 1.00 7.24 N ATOM 303 CA PRO A 19 11.294 0.307 -3.885 1.00 7.07 C ATOM 304 C PRO A 19 10.941 1.607 -4.619 1.00 6.65 C ATOM 305 O PRO A 19 10.497 2.550 -3.998 1.00 6.37 O ATOM 306 CB PRO A 19 12.727 0.361 -3.259 1.00 7.61 C ATOM 307 CG PRO A 19 13.714 -0.238 -4.341 1.00 8.16 C ATOM 308 CD PRO A 19 12.823 -1.336 -4.953 1.00 7.49 C ATOM 0 HA PRO A 19 10.485 0.201 -3.162 1.00 7.07 H new ATOM 0 HB2 PRO A 19 13.002 1.385 -3.008 1.00 7.61 H new ATOM 0 HB3 PRO A 19 12.768 -0.216 -2.335 1.00 7.61 H new ATOM 0 HG2 PRO A 19 14.023 0.504 -5.077 1.00 8.16 H new ATOM 0 HG3 PRO A 19 14.623 -0.642 -3.895 1.00 8.16 H new ATOM 0 HD2 PRO A 19 13.081 -1.504 -5.999 1.00 7.49 H new ATOM 0 HD3 PRO A 19 12.967 -2.283 -4.433 1.00 7.49 H new ATOM 316 N SER A 20 11.299 1.665 -5.914 1.00 6.80 N ATOM 317 CA SER A 20 11.000 2.736 -6.875 1.00 6.28 C ATOM 318 C SER A 20 9.575 2.788 -7.421 1.00 8.45 C ATOM 319 O SER A 20 9.166 3.809 -8.025 1.00 7.26 O ATOM 320 CB SER A 20 11.946 2.668 -8.045 1.00 8.57 C ATOM 321 OG SER A 20 13.173 2.114 -7.547 1.00 11.13 O ATOM 0 H SER A 20 11.840 0.915 -6.343 1.00 6.80 H new ATOM 0 HA SER A 20 11.125 3.644 -6.285 1.00 6.28 H new ATOM 0 HB2 SER A 20 11.535 2.047 -8.840 1.00 8.57 H new ATOM 0 HB3 SER A 20 12.111 3.659 -8.468 1.00 8.57 H new ATOM 0 HG SER A 20 13.823 2.049 -8.278 1.00 11.13 H new ATOM 327 N ASP A 21 8.713 1.740 -7.218 1.00 7.50 N ATOM 328 CA ASP A 21 7.312 1.831 -7.476 1.00 7.70 C ATOM 329 C ASP A 21 6.636 2.851 -6.569 1.00 7.08 C ATOM 330 O ASP A 21 6.980 2.884 -5.352 1.00 8.11 O ATOM 331 CB ASP A 21 6.714 0.355 -7.331 1.00 11.00 C ATOM 332 CG ASP A 21 7.178 -0.620 -8.360 1.00 15.32 C ATOM 333 OD1 ASP A 21 7.525 -0.190 -9.494 1.00 18.03 O ATOM 334 OD2 ASP A 21 7.132 -1.881 -8.186 1.00 14.36 O ATOM 0 H ASP A 21 9.010 0.828 -6.871 1.00 7.50 H new ATOM 0 HA ASP A 21 7.122 2.200 -8.484 1.00 7.70 H new ATOM 0 HB2 ASP A 21 6.974 -0.030 -6.345 1.00 11.00 H new ATOM 0 HB3 ASP A 21 5.626 0.415 -7.374 1.00 11.00 H new ATOM 339 N THR A 22 5.671 3.590 -7.073 1.00 5.37 N ATOM 340 CA THR A 22 4.890 4.566 -6.384 1.00 6.01 C ATOM 341 C THR A 22 3.751 3.887 -5.682 1.00 8.01 C ATOM 342 O THR A 22 3.399 2.764 -6.063 1.00 8.11 O ATOM 343 CB THR A 22 4.302 5.757 -7.197 1.00 8.92 C ATOM 344 OG1 THR A 22 3.371 5.329 -8.213 1.00 10.22 O ATOM 345 CG2 THR A 22 5.396 6.697 -7.848 1.00 9.65 C ATOM 0 H THR A 22 5.400 3.509 -8.053 1.00 5.37 H new ATOM 0 HA THR A 22 5.620 5.026 -5.719 1.00 6.01 H new ATOM 0 HB THR A 22 3.769 6.345 -6.450 1.00 8.92 H new ATOM 0 HG1 THR A 22 3.029 6.111 -8.694 1.00 10.22 H new ATOM 0 HG21 THR A 22 4.905 7.501 -8.396 1.00 9.65 H new ATOM 0 HG22 THR A 22 6.023 7.122 -7.064 1.00 9.65 H new ATOM 0 HG23 THR A 22 6.014 6.116 -8.532 1.00 9.65 H new ATOM 353 N ILE A 23 3.183 4.510 -4.577 1.00 8.32 N ATOM 354 CA ILE A 23 2.171 3.936 -3.694 1.00 9.92 C ATOM 355 C ILE A 23 0.945 3.755 -4.598 1.00 10.01 C ATOM 356 O ILE A 23 0.233 2.780 -4.518 1.00 8.71 O ATOM 357 CB ILE A 23 1.837 4.850 -2.461 1.00 10.78 C ATOM 358 CG1 ILE A 23 3.138 5.291 -1.781 1.00 11.38 C ATOM 359 CG2 ILE A 23 0.896 4.096 -1.538 1.00 10.90 C ATOM 360 CD1 ILE A 23 3.914 4.122 -1.167 1.00 12.30 C ATOM 0 H ILE A 23 3.450 5.454 -4.298 1.00 8.32 H new ATOM 0 HA ILE A 23 2.518 3.003 -3.249 1.00 9.92 H new ATOM 0 HB ILE A 23 1.327 5.763 -2.769 1.00 10.78 H new ATOM 0 HG12 ILE A 23 3.770 5.797 -2.511 1.00 11.38 H new ATOM 0 HG13 ILE A 23 2.907 6.017 -1.001 1.00 11.38 H new ATOM 0 HG21 ILE A 23 0.655 4.719 -0.676 1.00 10.90 H new ATOM 0 HG22 ILE A 23 -0.020 3.849 -2.075 1.00 10.90 H new ATOM 0 HG23 ILE A 23 1.377 3.178 -1.199 1.00 10.90 H new ATOM 0 HD11 ILE A 23 4.825 4.496 -0.700 1.00 12.30 H new ATOM 0 HD12 ILE A 23 3.297 3.630 -0.415 1.00 12.30 H new ATOM 0 HD13 ILE A 23 4.173 3.407 -1.948 1.00 12.30 H new ATOM 372 N GLU A 24 0.653 4.695 -5.540 1.00 9.54 N ATOM 373 CA GLU A 24 -0.379 4.631 -6.530 1.00 11.81 C ATOM 374 C GLU A 24 -0.251 3.399 -7.422 1.00 11.14 C ATOM 375 O GLU A 24 -1.243 2.807 -7.797 1.00 10.62 O ATOM 376 CB GLU A 24 -0.246 5.881 -7.396 1.00 19.24 C ATOM 377 CG GLU A 24 -1.379 6.101 -8.415 1.00 27.76 C ATOM 378 CD GLU A 24 -1.403 7.554 -8.962 1.00 32.92 C ATOM 379 OE1 GLU A 24 -0.345 7.988 -9.493 1.00 36.51 O ATOM 380 OE2 GLU A 24 -2.426 8.233 -8.904 1.00 34.80 O ATOM 0 H GLU A 24 1.187 5.562 -5.604 1.00 9.54 H new ATOM 0 HA GLU A 24 -1.346 4.570 -6.031 1.00 11.81 H new ATOM 0 HB2 GLU A 24 -0.194 6.752 -6.742 1.00 19.24 H new ATOM 0 HB3 GLU A 24 0.700 5.830 -7.935 1.00 19.24 H new ATOM 0 HG2 GLU A 24 -1.259 5.404 -9.245 1.00 27.76 H new ATOM 0 HG3 GLU A 24 -2.336 5.876 -7.945 1.00 27.76 H new ATOM 387 N ASN A 25 0.961 2.976 -7.836 1.00 9.43 N ATOM 388 CA ASN A 25 1.243 1.731 -8.455 1.00 10.96 C ATOM 389 C ASN A 25 1.073 0.582 -7.510 1.00 9.68 C ATOM 390 O ASN A 25 0.419 -0.352 -7.900 1.00 9.33 O ATOM 391 CB ASN A 25 2.662 1.668 -9.202 1.00 16.78 C ATOM 392 CG ASN A 25 2.573 2.383 -10.534 1.00 22.31 C ATOM 393 OD1 ASN A 25 1.897 1.870 -11.404 1.00 25.66 O ATOM 394 ND2 ASN A 25 3.158 3.622 -10.623 1.00 24.70 N ATOM 0 H ASN A 25 1.796 3.552 -7.726 1.00 9.43 H new ATOM 0 HA ASN A 25 0.495 1.638 -9.242 1.00 10.96 H new ATOM 0 HB2 ASN A 25 3.430 2.129 -8.582 1.00 16.78 H new ATOM 0 HB3 ASN A 25 2.957 0.630 -9.355 1.00 16.78 H new ATOM 0 HD21 ASN A 25 3.039 4.183 -11.466 1.00 24.70 H new ATOM 0 HD22 ASN A 25 3.712 3.981 -9.846 1.00 24.70 H new ATOM 401 N VAL A 26 1.544 0.585 -6.257 1.00 6.52 N ATOM 402 CA VAL A 26 1.257 -0.579 -5.379 1.00 5.53 C ATOM 403 C VAL A 26 -0.191 -0.794 -5.208 1.00 4.42 C ATOM 404 O VAL A 26 -0.669 -1.893 -5.158 1.00 3.40 O ATOM 405 CB VAL A 26 1.966 -0.409 -4.086 1.00 3.86 C ATOM 406 CG1 VAL A 26 1.696 -1.643 -3.203 1.00 7.25 C ATOM 407 CG2 VAL A 26 3.506 -0.238 -4.289 1.00 8.12 C ATOM 0 H VAL A 26 2.097 1.332 -5.836 1.00 6.52 H new ATOM 0 HA VAL A 26 1.632 -1.484 -5.856 1.00 5.53 H new ATOM 0 HB VAL A 26 1.593 0.495 -3.606 1.00 3.86 H new ATOM 0 HG11 VAL A 26 2.213 -1.529 -2.250 1.00 7.25 H new ATOM 0 HG12 VAL A 26 0.625 -1.736 -3.026 1.00 7.25 H new ATOM 0 HG13 VAL A 26 2.060 -2.538 -3.708 1.00 7.25 H new ATOM 0 HG21 VAL A 26 3.989 -0.116 -3.320 1.00 8.12 H new ATOM 0 HG22 VAL A 26 3.908 -1.121 -4.787 1.00 8.12 H new ATOM 0 HG23 VAL A 26 3.697 0.643 -4.903 1.00 8.12 H new ATOM 417 N LYS A 27 -0.973 0.240 -5.179 1.00 2.64 N ATOM 418 CA LYS A 27 -2.444 0.168 -5.030 1.00 4.14 C ATOM 419 C LYS A 27 -3.129 -0.623 -6.170 1.00 5.58 C ATOM 420 O LYS A 27 -4.058 -1.359 -5.902 1.00 4.11 O ATOM 421 CB LYS A 27 -3.173 1.501 -4.844 1.00 3.97 C ATOM 422 CG LYS A 27 -2.831 2.235 -3.536 1.00 7.45 C ATOM 423 CD LYS A 27 -3.479 3.598 -3.396 1.00 9.02 C ATOM 424 CE LYS A 27 -2.966 4.403 -2.221 1.00 12.90 C ATOM 425 NZ LYS A 27 -3.775 5.603 -2.073 1.00 15.47 N ATOM 0 H LYS A 27 -0.624 1.195 -5.258 1.00 2.64 H new ATOM 0 HA LYS A 27 -2.543 -0.370 -4.087 1.00 4.14 H new ATOM 0 HB2 LYS A 27 -2.934 2.152 -5.685 1.00 3.97 H new ATOM 0 HB3 LYS A 27 -4.248 1.321 -4.875 1.00 3.97 H new ATOM 0 HG2 LYS A 27 -3.135 1.613 -2.694 1.00 7.45 H new ATOM 0 HG3 LYS A 27 -1.749 2.352 -3.471 1.00 7.45 H new ATOM 0 HD2 LYS A 27 -3.313 4.164 -4.312 1.00 9.02 H new ATOM 0 HD3 LYS A 27 -4.556 3.468 -3.293 1.00 9.02 H new ATOM 0 HE2 LYS A 27 -3.009 3.806 -1.310 1.00 12.90 H new ATOM 0 HE3 LYS A 27 -1.921 4.671 -2.377 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 -3.385 6.193 -1.310 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 -3.767 6.139 -2.964 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 -4.752 5.336 -1.839 1.00 15.47 H new ATOM 439 N ALA A 28 -2.689 -0.502 -7.438 1.00 6.61 N ATOM 440 CA ALA A 28 -3.170 -1.258 -8.612 1.00 7.74 C ATOM 441 C ALA A 28 -2.908 -2.753 -8.508 1.00 9.17 C ATOM 442 O ALA A 28 -3.795 -3.509 -8.791 1.00 11.45 O ATOM 443 CB ALA A 28 -2.796 -0.605 -9.994 1.00 7.68 C ATOM 0 H ALA A 28 -1.952 0.159 -7.684 1.00 6.61 H new ATOM 0 HA ALA A 28 -4.257 -1.176 -8.590 1.00 7.74 H new ATOM 0 HB1 ALA A 28 -3.185 -1.221 -10.805 1.00 7.68 H new ATOM 0 HB2 ALA A 28 -3.231 0.392 -10.055 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -1.712 -0.534 -10.081 1.00 7.68 H new ATOM 449 N LYS A 29 -1.769 -3.160 -7.945 1.00 8.96 N ATOM 450 CA LYS A 29 -1.542 -4.578 -7.583 1.00 7.90 C ATOM 451 C LYS A 29 -2.413 -5.029 -6.394 1.00 6.92 C ATOM 452 O LYS A 29 -2.857 -6.176 -6.334 1.00 6.87 O ATOM 453 CB LYS A 29 -0.003 -4.799 -7.258 1.00 10.28 C ATOM 454 CG LYS A 29 0.466 -6.245 -7.292 1.00 14.94 C ATOM 455 CD LYS A 29 1.953 -6.450 -7.060 1.00 19.69 C ATOM 456 CE LYS A 29 2.978 -5.786 -8.070 1.00 22.63 C ATOM 457 NZ LYS A 29 2.873 -6.203 -9.494 1.00 24.98 N ATOM 0 H LYS A 29 -0.989 -2.540 -7.727 1.00 8.96 H new ATOM 0 HA LYS A 29 -1.834 -5.191 -8.436 1.00 7.90 H new ATOM 0 HB2 LYS A 29 0.588 -4.225 -7.972 1.00 10.28 H new ATOM 0 HB3 LYS A 29 0.205 -4.390 -6.270 1.00 10.28 H new ATOM 0 HG2 LYS A 29 -0.084 -6.806 -6.536 1.00 14.94 H new ATOM 0 HG3 LYS A 29 0.204 -6.672 -8.260 1.00 14.94 H new ATOM 0 HD2 LYS A 29 2.186 -6.080 -6.061 1.00 19.69 H new ATOM 0 HD3 LYS A 29 2.142 -7.523 -7.055 1.00 19.69 H new ATOM 0 HE2 LYS A 29 2.852 -4.704 -8.021 1.00 22.63 H new ATOM 0 HE3 LYS A 29 3.988 -6.005 -7.724 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 3.592 -5.704 -10.056 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 3.027 -7.229 -9.568 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 1.927 -5.968 -9.856 1.00 24.98 H new ATOM 471 N ILE A 30 -2.737 -4.172 -5.383 1.00 4.57 N ATOM 472 CA ILE A 30 -3.724 -4.440 -4.300 1.00 5.58 C ATOM 473 C ILE A 30 -5.068 -4.567 -4.976 1.00 7.26 C ATOM 474 O ILE A 30 -5.929 -5.349 -4.533 1.00 9.46 O ATOM 475 CB ILE A 30 -3.567 -3.459 -3.190 1.00 5.36 C ATOM 476 CG1 ILE A 30 -2.166 -3.545 -2.539 1.00 2.94 C ATOM 477 CG2 ILE A 30 -4.763 -3.683 -2.281 1.00 2.78 C ATOM 478 CD1 ILE A 30 -1.883 -2.452 -1.400 1.00 2.00 C ATOM 0 H ILE A 30 -2.306 -3.251 -5.299 1.00 4.57 H new ATOM 0 HA ILE A 30 -3.572 -5.378 -3.766 1.00 5.58 H new ATOM 0 HB ILE A 30 -3.582 -2.420 -3.520 1.00 5.36 H new ATOM 0 HG12 ILE A 30 -2.042 -4.538 -2.108 1.00 2.94 H new ATOM 0 HG13 ILE A 30 -1.412 -3.440 -3.319 1.00 2.94 H new ATOM 0 HG21 ILE A 30 -4.714 -2.993 -1.439 1.00 2.78 H new ATOM 0 HG22 ILE A 30 -5.682 -3.509 -2.840 1.00 2.78 H new ATOM 0 HG23 ILE A 30 -4.752 -4.708 -1.911 1.00 2.78 H new ATOM 0 HD11 ILE A 30 -0.877 -2.592 -1.003 1.00 2.00 H new ATOM 0 HD12 ILE A 30 -1.970 -1.452 -1.826 1.00 2.00 H new ATOM 0 HD13 ILE A 30 -2.609 -2.568 -0.596 1.00 2.00 H new ATOM 490 N GLN A 31 -5.406 -3.786 -6.022 1.00 7.06 N ATOM 491 CA GLN A 31 -6.658 -3.937 -6.786 1.00 8.67 C ATOM 492 C GLN A 31 -6.842 -5.324 -7.398 1.00 10.90 C ATOM 493 O GLN A 31 -7.970 -5.876 -7.470 1.00 9.63 O ATOM 494 CB GLN A 31 -6.877 -2.885 -7.868 1.00 9.12 C ATOM 495 CG GLN A 31 -8.214 -2.870 -8.601 1.00 10.76 C ATOM 496 CD GLN A 31 -8.307 -1.715 -9.614 1.00 13.78 C ATOM 497 OE1 GLN A 31 -7.313 -1.166 -10.114 1.00 14.48 O ATOM 498 NE2 GLN A 31 -9.531 -1.245 -9.769 1.00 14.76 N ATOM 0 H GLN A 31 -4.813 -3.028 -6.361 1.00 7.06 H new ATOM 0 HA GLN A 31 -7.417 -3.787 -6.018 1.00 8.67 H new ATOM 0 HB2 GLN A 31 -6.737 -1.905 -7.412 1.00 9.12 H new ATOM 0 HB3 GLN A 31 -6.091 -3.006 -8.613 1.00 9.12 H new ATOM 0 HG2 GLN A 31 -8.353 -3.818 -9.120 1.00 10.76 H new ATOM 0 HG3 GLN A 31 -9.023 -2.782 -7.876 1.00 10.76 H new ATOM 0 HE21 GLN A 31 -10.321 -1.728 -9.340 1.00 14.76 H new ATOM 0 HE22 GLN A 31 -9.687 -0.399 -10.317 1.00 14.76 H new ATOM 507 N ASP A 32 -5.776 -5.813 -7.930 1.00 10.93 N ATOM 508 CA ASP A 32 -5.639 -7.153 -8.414 1.00 14.01 C ATOM 509 C ASP A 32 -5.857 -8.256 -7.411 1.00 14.04 C ATOM 510 O ASP A 32 -6.617 -9.206 -7.560 1.00 13.39 O ATOM 511 CB ASP A 32 -4.273 -7.347 -9.052 1.00 18.01 C ATOM 512 CG ASP A 32 -4.308 -8.321 -10.200 1.00 24.33 C ATOM 513 OD1 ASP A 32 -5.011 -8.054 -11.225 1.00 26.29 O ATOM 514 OD2 ASP A 32 -3.648 -9.383 -10.070 1.00 25.17 O ATOM 0 H ASP A 32 -4.926 -5.262 -8.048 1.00 10.93 H new ATOM 0 HA ASP A 32 -6.451 -7.247 -9.135 1.00 14.01 H new ATOM 0 HB2 ASP A 32 -3.901 -6.386 -9.406 1.00 18.01 H new ATOM 0 HB3 ASP A 32 -3.570 -7.703 -8.298 1.00 18.01 H new ATOM 519 N LYS A 33 -5.105 -8.094 -6.268 1.00 14.22 N ATOM 520 CA LYS A 33 -5.239 -9.000 -5.120 1.00 14.00 C ATOM 521 C LYS A 33 -6.690 -9.065 -4.556 1.00 12.37 C ATOM 522 O LYS A 33 -7.286 -10.151 -4.435 1.00 12.17 O ATOM 523 CB LYS A 33 -4.200 -8.564 -4.068 1.00 18.62 C ATOM 524 CG LYS A 33 -2.675 -8.920 -4.432 1.00 24.00 C ATOM 525 CD LYS A 33 -2.460 -10.333 -4.874 1.00 27.61 C ATOM 526 CE LYS A 33 -1.010 -10.649 -5.072 1.00 27.64 C ATOM 527 NZ LYS A 33 -0.723 -11.931 -5.564 1.00 30.06 N ATOM 0 H LYS A 33 -4.418 -7.351 -6.140 1.00 14.22 H new ATOM 0 HA LYS A 33 -5.041 -10.025 -5.434 1.00 14.00 H new ATOM 0 HB2 LYS A 33 -4.281 -7.487 -3.923 1.00 18.62 H new ATOM 0 HB3 LYS A 33 -4.450 -9.033 -3.116 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -2.336 -8.249 -5.222 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -2.051 -8.726 -3.560 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -2.880 -11.012 -4.132 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -2.998 -10.506 -5.806 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -0.589 -9.915 -5.759 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -0.497 -10.524 -4.118 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 0.306 -12.043 -5.663 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -1.087 -12.646 -4.902 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -1.175 -12.056 -6.492 1.00 30.06 H new ATOM 541 N GLU A 34 -7.235 -7.898 -4.127 1.00 10.11 N ATOM 542 CA GLU A 34 -8.319 -7.730 -3.163 1.00 10.07 C ATOM 543 C GLU A 34 -9.540 -7.049 -3.738 1.00 9.32 C ATOM 544 O GLU A 34 -10.584 -6.960 -3.089 1.00 11.61 O ATOM 545 CB GLU A 34 -7.870 -6.926 -1.893 1.00 14.77 C ATOM 546 CG GLU A 34 -6.848 -7.801 -1.047 1.00 18.75 C ATOM 547 CD GLU A 34 -7.536 -8.924 -0.238 1.00 22.28 C ATOM 548 OE1 GLU A 34 -8.020 -8.688 0.863 1.00 21.95 O ATOM 549 OE2 GLU A 34 -7.536 -10.125 -0.689 1.00 25.19 O ATOM 0 H GLU A 34 -6.898 -7.001 -4.476 1.00 10.11 H new ATOM 0 HA GLU A 34 -8.585 -8.750 -2.885 1.00 10.07 H new ATOM 0 HB2 GLU A 34 -7.403 -5.987 -2.190 1.00 14.77 H new ATOM 0 HB3 GLU A 34 -8.738 -6.671 -1.285 1.00 14.77 H new ATOM 0 HG2 GLU A 34 -6.114 -8.244 -1.720 1.00 18.75 H new ATOM 0 HG3 GLU A 34 -6.302 -7.151 -0.363 1.00 18.75 H new ATOM 556 N GLY A 35 -9.569 -6.540 -4.983 1.00 7.22 N ATOM 557 CA GLY A 35 -10.734 -5.982 -5.610 1.00 6.29 C ATOM 558 C GLY A 35 -10.864 -4.487 -5.481 1.00 6.93 C ATOM 559 O GLY A 35 -11.736 -3.836 -6.048 1.00 7.41 O ATOM 0 H GLY A 35 -8.744 -6.515 -5.582 1.00 7.22 H new ATOM 0 HA2 GLY A 35 -10.720 -6.242 -6.669 1.00 6.29 H new ATOM 0 HA3 GLY A 35 -11.620 -6.448 -5.179 1.00 6.29 H new ATOM 563 N ILE A 36 -10.014 -3.772 -4.687 1.00 5.86 N ATOM 564 CA ILE A 36 -10.288 -2.438 -4.200 1.00 6.07 C ATOM 565 C ILE A 36 -9.685 -1.456 -5.196 1.00 6.36 C ATOM 566 O ILE A 36 -8.480 -1.657 -5.455 1.00 6.18 O ATOM 567 CB ILE A 36 -9.691 -2.171 -2.788 1.00 7.47 C ATOM 568 CG1 ILE A 36 -9.925 -3.395 -1.897 1.00 8.52 C ATOM 569 CG2 ILE A 36 -10.306 -0.832 -2.231 1.00 7.36 C ATOM 570 CD1 ILE A 36 -9.047 -3.420 -0.665 1.00 9.49 C ATOM 0 H ILE A 36 -9.113 -4.136 -4.378 1.00 5.86 H new ATOM 0 HA ILE A 36 -11.368 -2.320 -4.107 1.00 6.07 H new ATOM 0 HB ILE A 36 -8.611 -2.030 -2.820 1.00 7.47 H new ATOM 0 HG12 ILE A 36 -10.970 -3.416 -1.589 1.00 8.52 H new ATOM 0 HG13 ILE A 36 -9.746 -4.299 -2.480 1.00 8.52 H new ATOM 0 HG21 ILE A 36 -9.898 -0.629 -1.241 1.00 7.36 H new ATOM 0 HG22 ILE A 36 -10.056 -0.010 -2.902 1.00 7.36 H new ATOM 0 HG23 ILE A 36 -11.390 -0.929 -2.164 1.00 7.36 H new ATOM 0 HD11 ILE A 36 -9.266 -4.314 -0.080 1.00 9.49 H new ATOM 0 HD12 ILE A 36 -7.999 -3.430 -0.965 1.00 9.49 H new ATOM 0 HD13 ILE A 36 -9.243 -2.534 -0.061 1.00 9.49 H new ATOM 582 N PRO A 37 -10.420 -0.456 -5.795 1.00 8.65 N ATOM 583 CA PRO A 37 -9.901 0.571 -6.655 1.00 9.18 C ATOM 584 C PRO A 37 -8.839 1.486 -6.067 1.00 9.85 C ATOM 585 O PRO A 37 -9.111 1.857 -4.950 1.00 8.51 O ATOM 586 CB PRO A 37 -11.069 1.506 -7.070 1.00 11.42 C ATOM 587 CG PRO A 37 -12.299 0.613 -6.808 1.00 9.27 C ATOM 588 CD PRO A 37 -11.858 -0.346 -5.653 1.00 8.33 C ATOM 0 HA PRO A 37 -9.431 0.017 -7.468 1.00 9.18 H new ATOM 0 HB2 PRO A 37 -11.093 2.419 -6.475 1.00 11.42 H new ATOM 0 HB3 PRO A 37 -10.999 1.808 -8.115 1.00 11.42 H new ATOM 0 HG2 PRO A 37 -13.165 1.208 -6.519 1.00 9.27 H new ATOM 0 HG3 PRO A 37 -12.579 0.054 -7.701 1.00 9.27 H new ATOM 0 HD2 PRO A 37 -12.130 0.058 -4.678 1.00 8.33 H new ATOM 0 HD3 PRO A 37 -12.340 -1.320 -5.741 1.00 8.33 H new ATOM 596 N PRO A 38 -7.729 1.957 -6.654 1.00 8.71 N ATOM 597 CA PRO A 38 -6.686 2.725 -5.960 1.00 9.08 C ATOM 598 C PRO A 38 -7.139 4.048 -5.219 1.00 9.28 C ATOM 599 O PRO A 38 -6.404 4.591 -4.396 1.00 6.50 O ATOM 600 CB PRO A 38 -5.705 3.016 -7.138 1.00 10.31 C ATOM 601 CG PRO A 38 -5.731 1.758 -8.029 1.00 10.81 C ATOM 602 CD PRO A 38 -7.265 1.431 -7.926 1.00 12.00 C ATOM 0 HA PRO A 38 -6.278 2.169 -5.116 1.00 9.08 H new ATOM 0 HB2 PRO A 38 -6.017 3.898 -7.698 1.00 10.31 H new ATOM 0 HB3 PRO A 38 -4.698 3.213 -6.769 1.00 10.31 H new ATOM 0 HG2 PRO A 38 -5.408 1.957 -9.051 1.00 10.81 H new ATOM 0 HG3 PRO A 38 -5.101 0.955 -7.646 1.00 10.81 H new ATOM 0 HD2 PRO A 38 -7.812 1.884 -8.753 1.00 12.00 H new ATOM 0 HD3 PRO A 38 -7.434 0.356 -7.983 1.00 12.00 H new ATOM 610 N ASP A 39 -8.332 4.627 -5.548 1.00 11.20 N ATOM 611 CA ASP A 39 -8.896 5.793 -4.949 1.00 14.96 C ATOM 612 C ASP A 39 -9.720 5.443 -3.732 1.00 13.99 C ATOM 613 O ASP A 39 -9.993 6.275 -2.883 1.00 13.75 O ATOM 614 CB ASP A 39 -9.901 6.360 -5.927 1.00 24.16 C ATOM 615 CG ASP A 39 -9.132 6.733 -7.168 1.00 31.06 C ATOM 616 OD1 ASP A 39 -8.227 7.588 -7.072 1.00 34.22 O ATOM 617 OD2 ASP A 39 -9.481 6.191 -8.250 1.00 35.55 O ATOM 0 H ASP A 39 -8.928 4.243 -6.281 1.00 11.20 H new ATOM 0 HA ASP A 39 -8.081 6.468 -4.688 1.00 14.96 H new ATOM 0 HB2 ASP A 39 -10.674 5.627 -6.156 1.00 24.16 H new ATOM 0 HB3 ASP A 39 -10.403 7.231 -5.506 1.00 24.16 H new ATOM 622 N GLN A 40 -9.923 4.093 -3.474 1.00 11.60 N ATOM 623 CA GLN A 40 -10.613 3.650 -2.317 1.00 10.76 C ATOM 624 C GLN A 40 -9.599 3.059 -1.332 1.00 8.01 C ATOM 625 O GLN A 40 -9.980 2.272 -0.438 1.00 8.96 O ATOM 626 CB GLN A 40 -11.653 2.566 -2.677 1.00 11.14 C ATOM 627 CG GLN A 40 -12.849 3.038 -3.512 1.00 14.85 C ATOM 628 CD GLN A 40 -13.994 2.034 -3.336 1.00 16.11 C ATOM 629 OE1 GLN A 40 -13.861 0.989 -2.702 1.00 20.52 O ATOM 630 NE2 GLN A 40 -15.150 2.324 -3.941 1.00 18.16 N ATOM 0 H GLN A 40 -9.598 3.342 -4.083 1.00 11.60 H new ATOM 0 HA GLN A 40 -11.133 4.498 -1.872 1.00 10.76 H new ATOM 0 HB2 GLN A 40 -11.146 1.770 -3.222 1.00 11.14 H new ATOM 0 HB3 GLN A 40 -12.030 2.130 -1.752 1.00 11.14 H new ATOM 0 HG2 GLN A 40 -13.164 4.031 -3.193 1.00 14.85 H new ATOM 0 HG3 GLN A 40 -12.570 3.114 -4.563 1.00 14.85 H new ATOM 0 HE21 GLN A 40 -15.248 3.194 -4.464 1.00 18.16 H new ATOM 0 HE22 GLN A 40 -15.935 1.675 -3.880 1.00 18.16 H new ATOM 639 N GLN A 41 -8.326 3.408 -1.453 1.00 6.52 N ATOM 640 CA GLN A 41 -7.282 2.734 -0.727 1.00 3.87 C ATOM 641 C GLN A 41 -6.372 3.766 -0.020 1.00 4.79 C ATOM 642 O GLN A 41 -5.954 4.730 -0.652 1.00 6.34 O ATOM 643 CB GLN A 41 -6.395 1.817 -1.647 1.00 4.20 C ATOM 644 CG GLN A 41 -6.952 0.475 -2.115 1.00 3.20 C ATOM 645 CD GLN A 41 -5.858 -0.325 -2.858 1.00 4.89 C ATOM 646 OE1 GLN A 41 -4.822 -0.531 -2.242 1.00 5.21 O ATOM 647 NE2 GLN A 41 -6.193 -0.844 -4.052 1.00 7.13 N ATOM 0 H GLN A 41 -7.999 4.163 -2.056 1.00 6.52 H new ATOM 0 HA GLN A 41 -7.776 2.095 0.005 1.00 3.87 H new ATOM 0 HB2 GLN A 41 -6.137 2.394 -2.535 1.00 4.20 H new ATOM 0 HB3 GLN A 41 -5.465 1.619 -1.115 1.00 4.20 H new ATOM 0 HG2 GLN A 41 -7.313 -0.096 -1.259 1.00 3.20 H new ATOM 0 HG3 GLN A 41 -7.806 0.637 -2.773 1.00 3.20 H new ATOM 0 HE21 GLN A 41 -7.088 -0.604 -4.479 1.00 7.13 H new ATOM 0 HE22 GLN A 41 -5.553 -1.477 -4.531 1.00 7.13 H new ATOM 656 N ARG A 42 -6.082 3.585 1.276 1.00 5.73 N ATOM 657 CA ARG A 42 -5.049 4.314 1.930 1.00 6.97 C ATOM 658 C ARG A 42 -4.161 3.291 2.587 1.00 7.15 C ATOM 659 O ARG A 42 -4.647 2.310 3.209 1.00 7.33 O ATOM 660 CB ARG A 42 -5.690 5.078 3.037 1.00 13.23 C ATOM 661 CG ARG A 42 -5.972 6.527 2.785 1.00 21.27 C ATOM 662 CD ARG A 42 -6.743 7.214 3.952 1.00 26.14 C ATOM 663 NE ARG A 42 -6.874 8.670 3.656 1.00 32.26 N ATOM 664 CZ ARG A 42 -7.385 9.521 4.603 1.00 34.32 C ATOM 665 NH1 ARG A 42 -8.035 9.106 5.698 1.00 35.30 N ATOM 666 NH2 ARG A 42 -7.330 10.838 4.396 1.00 36.39 N ATOM 0 H ARG A 42 -6.572 2.923 1.878 1.00 5.73 H new ATOM 0 HA ARG A 42 -4.508 4.963 1.242 1.00 6.97 H new ATOM 0 HB2 ARG A 42 -6.631 4.588 3.287 1.00 13.23 H new ATOM 0 HB3 ARG A 42 -5.049 5.005 3.915 1.00 13.23 H new ATOM 0 HG2 ARG A 42 -5.030 7.051 2.622 1.00 21.27 H new ATOM 0 HG3 ARG A 42 -6.553 6.623 1.868 1.00 21.27 H new ATOM 0 HD2 ARG A 42 -7.729 6.763 4.069 1.00 26.14 H new ATOM 0 HD3 ARG A 42 -6.212 7.067 4.892 1.00 26.14 H new ATOM 0 HE ARG A 42 -6.583 9.033 2.748 1.00 32.26 H new ATOM 0 HH11 ARG A 42 -8.172 8.109 5.862 1.00 35.30 H new ATOM 0 HH12 ARG A 42 -8.393 9.787 6.368 1.00 35.30 H new ATOM 0 HH21 ARG A 42 -6.911 11.203 3.540 1.00 36.39 H new ATOM 0 HH22 ARG A 42 -7.707 11.480 5.093 1.00 36.39 H new ATOM 680 N LEU A 43 -2.820 3.439 2.363 1.00 4.65 N ATOM 681 CA LEU A 43 -1.902 2.521 2.993 1.00 3.51 C ATOM 682 C LEU A 43 -1.070 3.178 4.071 1.00 5.56 C ATOM 683 O LEU A 43 -0.528 4.255 3.872 1.00 4.19 O ATOM 684 CB LEU A 43 -0.919 1.903 1.959 1.00 3.74 C ATOM 685 CG LEU A 43 -1.571 0.997 0.963 1.00 6.32 C ATOM 686 CD1 LEU A 43 -0.625 0.739 -0.252 1.00 9.55 C ATOM 687 CD2 LEU A 43 -1.948 -0.364 1.629 1.00 6.41 C ATOM 0 H LEU A 43 -2.395 4.157 1.776 1.00 4.65 H new ATOM 0 HA LEU A 43 -2.529 1.749 3.439 1.00 3.51 H new ATOM 0 HB2 LEU A 43 -0.415 2.709 1.426 1.00 3.74 H new ATOM 0 HB3 LEU A 43 -0.150 1.345 2.493 1.00 3.74 H new ATOM 0 HG LEU A 43 -2.478 1.486 0.607 1.00 6.32 H new ATOM 0 HD11 LEU A 43 -1.119 0.078 -0.964 1.00 9.55 H new ATOM 0 HD12 LEU A 43 -0.391 1.686 -0.738 1.00 9.55 H new ATOM 0 HD13 LEU A 43 0.296 0.273 0.097 1.00 9.55 H new ATOM 0 HD21 LEU A 43 -2.421 -1.011 0.891 1.00 6.41 H new ATOM 0 HD22 LEU A 43 -1.047 -0.845 2.009 1.00 6.41 H new ATOM 0 HD23 LEU A 43 -2.639 -0.187 2.453 1.00 6.41 H new ATOM 699 N ILE A 44 -0.950 2.555 5.293 1.00 4.58 N ATOM 700 CA ILE A 44 -0.314 3.074 6.470 1.00 5.55 C ATOM 701 C ILE A 44 0.984 2.293 6.680 1.00 5.46 C ATOM 702 O ILE A 44 1.024 1.067 6.714 1.00 6.04 O ATOM 703 CB ILE A 44 -1.164 2.913 7.684 1.00 6.80 C ATOM 704 CG1 ILE A 44 -2.584 3.352 7.491 1.00 10.31 C ATOM 705 CG2 ILE A 44 -0.592 3.502 8.981 1.00 7.39 C ATOM 706 CD1 ILE A 44 -2.726 4.852 6.988 1.00 13.90 C ATOM 0 H ILE A 44 -1.332 1.622 5.449 1.00 4.58 H new ATOM 0 HA ILE A 44 -0.135 4.140 6.327 1.00 5.55 H new ATOM 0 HB ILE A 44 -1.158 1.831 7.819 1.00 6.80 H new ATOM 0 HG12 ILE A 44 -3.065 2.690 6.771 1.00 10.31 H new ATOM 0 HG13 ILE A 44 -3.120 3.242 8.434 1.00 10.31 H new ATOM 0 HG21 ILE A 44 -1.291 3.328 9.799 1.00 7.39 H new ATOM 0 HG22 ILE A 44 0.360 3.023 9.210 1.00 7.39 H new ATOM 0 HG23 ILE A 44 -0.438 4.574 8.857 1.00 7.39 H new ATOM 0 HD11 ILE A 44 -3.781 5.098 6.871 1.00 13.90 H new ATOM 0 HD12 ILE A 44 -2.275 5.525 7.718 1.00 13.90 H new ATOM 0 HD13 ILE A 44 -2.219 4.964 6.030 1.00 13.90 H new ATOM 718 N PHE A 45 2.119 3.004 6.964 1.00 6.75 N ATOM 719 CA PHE A 45 3.347 2.400 7.443 1.00 4.70 C ATOM 720 C PHE A 45 3.740 2.964 8.810 1.00 6.34 C ATOM 721 O PHE A 45 4.187 4.097 8.933 1.00 5.45 O ATOM 722 CB PHE A 45 4.460 2.456 6.443 1.00 5.51 C ATOM 723 CG PHE A 45 5.722 1.658 6.792 1.00 5.98 C ATOM 724 CD1 PHE A 45 5.596 0.263 6.604 1.00 6.86 C ATOM 725 CD2 PHE A 45 7.028 2.149 7.096 1.00 5.87 C ATOM 726 CE1 PHE A 45 6.691 -0.605 6.711 1.00 6.68 C ATOM 727 CE2 PHE A 45 8.127 1.348 7.143 1.00 6.64 C ATOM 728 CZ PHE A 45 7.981 -0.042 6.922 1.00 6.84 C ATOM 0 H PHE A 45 2.180 4.017 6.857 1.00 6.75 H new ATOM 0 HA PHE A 45 3.149 1.337 7.579 1.00 4.70 H new ATOM 0 HB2 PHE A 45 4.080 2.096 5.487 1.00 5.51 H new ATOM 0 HB3 PHE A 45 4.742 3.499 6.302 1.00 5.51 H new ATOM 0 HD1 PHE A 45 4.625 -0.147 6.370 1.00 6.86 H new ATOM 0 HD2 PHE A 45 7.149 3.203 7.298 1.00 5.87 H new ATOM 0 HE1 PHE A 45 6.559 -1.674 6.635 1.00 6.68 H new ATOM 0 HE2 PHE A 45 9.101 1.769 7.347 1.00 6.64 H new ATOM 0 HZ PHE A 45 8.853 -0.679 6.913 1.00 6.84 H new ATOM 738 N ALA A 46 3.520 2.138 9.824 1.00 6.53 N ATOM 739 CA ALA A 46 3.903 2.527 11.201 1.00 7.15 C ATOM 740 C ALA A 46 3.218 3.772 11.802 1.00 9.00 C ATOM 741 O ALA A 46 3.881 4.694 12.299 1.00 11.15 O ATOM 742 CB ALA A 46 5.392 2.658 11.470 1.00 8.99 C ATOM 0 H ALA A 46 3.091 1.216 9.739 1.00 6.53 H new ATOM 0 HA ALA A 46 3.514 1.644 11.709 1.00 7.15 H new ATOM 0 HB1 ALA A 46 5.550 2.946 12.509 1.00 8.99 H new ATOM 0 HB2 ALA A 46 5.881 1.703 11.280 1.00 8.99 H new ATOM 0 HB3 ALA A 46 5.815 3.419 10.814 1.00 8.99 H new ATOM 748 N GLY A 47 1.848 3.908 11.708 1.00 9.35 N ATOM 749 CA GLY A 47 1.144 5.093 12.175 1.00 11.68 C ATOM 750 C GLY A 47 1.246 6.186 11.164 1.00 11.14 C ATOM 751 O GLY A 47 0.760 7.303 11.344 1.00 13.93 O ATOM 0 H GLY A 47 1.238 3.195 11.309 1.00 9.35 H new ATOM 0 HA2 GLY A 47 0.096 4.854 12.358 1.00 11.68 H new ATOM 0 HA3 GLY A 47 1.566 5.425 13.124 1.00 11.68 H new ATOM 755 N LYS A 48 1.921 6.041 10.018 1.00 10.47 N ATOM 756 CA LYS A 48 2.067 7.124 9.087 1.00 8.82 C ATOM 757 C LYS A 48 1.308 6.703 7.818 1.00 7.68 C ATOM 758 O LYS A 48 1.528 5.644 7.241 1.00 6.47 O ATOM 759 CB LYS A 48 3.533 7.504 8.753 1.00 9.74 C ATOM 760 CG LYS A 48 4.296 8.281 9.816 1.00 14.14 C ATOM 761 CD LYS A 48 3.543 9.545 10.397 1.00 16.32 C ATOM 762 CE LYS A 48 4.372 10.219 11.462 1.00 20.04 C ATOM 763 NZ LYS A 48 5.570 10.778 10.807 1.00 23.92 N ATOM 0 H LYS A 48 2.371 5.173 9.728 1.00 10.47 H new ATOM 0 HA LYS A 48 1.663 8.029 9.540 1.00 8.82 H new ATOM 0 HB2 LYS A 48 4.083 6.587 8.542 1.00 9.74 H new ATOM 0 HB3 LYS A 48 3.531 8.093 7.836 1.00 9.74 H new ATOM 0 HG2 LYS A 48 4.528 7.606 10.640 1.00 14.14 H new ATOM 0 HG3 LYS A 48 5.246 8.607 9.393 1.00 14.14 H new ATOM 0 HD2 LYS A 48 3.333 10.250 9.593 1.00 16.32 H new ATOM 0 HD3 LYS A 48 2.583 9.242 10.815 1.00 16.32 H new ATOM 0 HE2 LYS A 48 3.800 11.007 11.951 1.00 20.04 H new ATOM 0 HE3 LYS A 48 4.656 9.505 12.235 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 5.972 11.530 11.402 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 6.276 10.026 10.675 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 5.307 11.173 9.881 1.00 23.92 H new ATOM 777 N GLN A 49 0.367 7.515 7.343 1.00 8.89 N ATOM 778 CA GLN A 49 -0.312 7.378 6.082 1.00 7.18 C ATOM 779 C GLN A 49 0.642 7.701 4.900 1.00 8.23 C ATOM 780 O GLN A 49 1.496 8.571 5.022 1.00 9.70 O ATOM 781 CB GLN A 49 -1.500 8.360 5.988 1.00 11.67 C ATOM 782 CG GLN A 49 -2.429 8.151 4.792 1.00 15.82 C ATOM 783 CD GLN A 49 -3.603 9.136 4.940 1.00 20.21 C ATOM 784 OE1 GLN A 49 -3.880 9.953 4.081 1.00 23.23 O ATOM 785 NE2 GLN A 49 -4.389 8.992 6.014 1.00 20.67 N ATOM 0 H GLN A 49 0.048 8.330 7.868 1.00 8.89 H new ATOM 0 HA GLN A 49 -0.660 6.347 6.022 1.00 7.18 H new ATOM 0 HB2 GLN A 49 -2.088 8.281 6.902 1.00 11.67 H new ATOM 0 HB3 GLN A 49 -1.108 9.376 5.949 1.00 11.67 H new ATOM 0 HG2 GLN A 49 -1.896 8.327 3.857 1.00 15.82 H new ATOM 0 HG3 GLN A 49 -2.792 7.124 4.763 1.00 15.82 H new ATOM 0 HE21 GLN A 49 -4.152 8.306 6.731 1.00 20.67 H new ATOM 0 HE22 GLN A 49 -5.224 9.568 6.115 1.00 20.67 H new ATOM 794 N LEU A 50 0.547 6.989 3.764 1.00 6.51 N ATOM 795 CA LEU A 50 1.472 7.088 2.683 1.00 7.41 C ATOM 796 C LEU A 50 0.794 7.832 1.569 1.00 8.27 C ATOM 797 O LEU A 50 -0.396 7.972 1.554 1.00 8.34 O ATOM 798 CB LEU A 50 1.918 5.721 2.169 1.00 7.13 C ATOM 799 CG LEU A 50 2.479 4.748 3.204 1.00 7.53 C ATOM 800 CD1 LEU A 50 2.907 3.479 2.443 1.00 8.14 C ATOM 801 CD2 LEU A 50 3.706 5.264 4.030 1.00 9.11 C ATOM 0 H LEU A 50 -0.203 6.319 3.593 1.00 6.51 H new ATOM 0 HA LEU A 50 2.364 7.606 3.037 1.00 7.41 H new ATOM 0 HB2 LEU A 50 1.066 5.246 1.682 1.00 7.13 H new ATOM 0 HB3 LEU A 50 2.677 5.877 1.402 1.00 7.13 H new ATOM 0 HG LEU A 50 1.689 4.586 3.938 1.00 7.53 H new ATOM 0 HD11 LEU A 50 3.316 2.753 3.146 1.00 8.14 H new ATOM 0 HD12 LEU A 50 2.042 3.048 1.939 1.00 8.14 H new ATOM 0 HD13 LEU A 50 3.667 3.736 1.705 1.00 8.14 H new ATOM 0 HD21 LEU A 50 4.021 4.493 4.733 1.00 9.11 H new ATOM 0 HD22 LEU A 50 4.528 5.496 3.353 1.00 9.11 H new ATOM 0 HD23 LEU A 50 3.423 6.162 4.579 1.00 9.11 H new ATOM 813 N GLU A 51 1.567 8.459 0.659 1.00 9.43 N ATOM 814 CA GLU A 51 0.957 9.271 -0.316 1.00 11.90 C ATOM 815 C GLU A 51 1.171 8.725 -1.693 1.00 11.49 C ATOM 816 O GLU A 51 2.248 8.271 -2.107 1.00 9.88 O ATOM 817 CB GLU A 51 1.474 10.749 -0.197 1.00 16.56 C ATOM 818 CG GLU A 51 0.991 11.670 -1.350 1.00 26.06 C ATOM 819 CD GLU A 51 1.478 13.094 -1.108 1.00 29.86 C ATOM 820 OE1 GLU A 51 2.624 13.390 -1.527 1.00 33.44 O ATOM 821 OE2 GLU A 51 0.715 13.907 -0.566 1.00 32.13 O ATOM 0 H GLU A 51 2.584 8.399 0.609 1.00 9.43 H new ATOM 0 HA GLU A 51 -0.118 9.271 -0.136 1.00 11.90 H new ATOM 0 HB2 GLU A 51 1.142 11.166 0.754 1.00 16.56 H new ATOM 0 HB3 GLU A 51 2.564 10.744 -0.179 1.00 16.56 H new ATOM 0 HG2 GLU A 51 1.369 11.303 -2.304 1.00 26.06 H new ATOM 0 HG3 GLU A 51 -0.097 11.653 -1.411 1.00 26.06 H new ATOM 828 N ASP A 52 0.043 8.765 -2.529 1.00 12.71 N ATOM 829 CA ASP A 52 -0.057 8.179 -3.872 1.00 16.56 C ATOM 830 C ASP A 52 1.113 8.492 -4.802 1.00 15.83 C ATOM 831 O ASP A 52 1.635 7.592 -5.488 1.00 17.21 O ATOM 832 CB ASP A 52 -1.329 8.730 -4.599 1.00 21.05 C ATOM 833 CG ASP A 52 -2.534 8.172 -3.883 1.00 25.12 C ATOM 834 OD1 ASP A 52 -2.717 8.592 -2.711 1.00 28.37 O ATOM 835 OD2 ASP A 52 -3.264 7.265 -4.394 1.00 25.82 O ATOM 0 H ASP A 52 -0.820 9.226 -2.242 1.00 12.71 H new ATOM 0 HA ASP A 52 -0.081 7.104 -3.693 1.00 16.56 H new ATOM 0 HB2 ASP A 52 -1.341 9.820 -4.579 1.00 21.05 H new ATOM 0 HB3 ASP A 52 -1.332 8.430 -5.647 1.00 21.05 H new ATOM 840 N GLY A 53 1.590 9.742 -4.851 1.00 15.00 N ATOM 841 CA GLY A 53 2.620 10.215 -5.796 1.00 11.77 C ATOM 842 C GLY A 53 4.063 9.984 -5.330 1.00 11.10 C ATOM 843 O GLY A 53 5.048 10.345 -5.925 1.00 11.25 O ATOM 0 H GLY A 53 1.265 10.474 -4.220 1.00 15.00 H new ATOM 0 HA2 GLY A 53 2.476 9.713 -6.753 1.00 11.77 H new ATOM 0 HA3 GLY A 53 2.474 11.281 -5.970 1.00 11.77 H new ATOM 847 N ARG A 54 4.173 9.424 -4.088 1.00 8.53 N ATOM 848 CA ARG A 54 5.432 9.059 -3.464 1.00 9.05 C ATOM 849 C ARG A 54 5.765 7.610 -3.846 1.00 8.96 C ATOM 850 O ARG A 54 4.966 6.803 -4.258 1.00 11.60 O ATOM 851 CB ARG A 54 5.359 9.299 -1.911 1.00 7.97 C ATOM 852 CG ARG A 54 5.092 10.715 -1.502 1.00 9.62 C ATOM 853 CD ARG A 54 6.148 11.730 -1.900 1.00 12.20 C ATOM 854 NE ARG A 54 5.615 12.993 -1.367 1.00 18.23 N ATOM 855 CZ ARG A 54 6.345 14.085 -1.073 1.00 22.08 C ATOM 856 NH1 ARG A 54 7.690 14.133 -1.034 1.00 25.50 N ATOM 857 NH2 ARG A 54 5.687 15.206 -0.678 1.00 23.38 N ATOM 0 H ARG A 54 3.362 9.220 -3.504 1.00 8.53 H new ATOM 0 HA ARG A 54 6.245 9.689 -3.824 1.00 9.05 H new ATOM 0 HB2 ARG A 54 4.577 8.663 -1.496 1.00 7.97 H new ATOM 0 HB3 ARG A 54 6.300 8.979 -1.464 1.00 7.97 H new ATOM 0 HG2 ARG A 54 4.139 11.023 -1.932 1.00 9.62 H new ATOM 0 HG3 ARG A 54 4.977 10.744 -0.418 1.00 9.62 H new ATOM 0 HD2 ARG A 54 7.120 11.490 -1.470 1.00 12.20 H new ATOM 0 HD3 ARG A 54 6.279 11.772 -2.981 1.00 12.20 H new ATOM 0 HE ARG A 54 4.609 13.046 -1.207 1.00 18.23 H new ATOM 0 HH11 ARG A 54 8.236 13.296 -1.237 1.00 25.50 H new ATOM 0 HH12 ARG A 54 8.163 15.006 -0.801 1.00 25.50 H new ATOM 0 HH21 ARG A 54 4.669 15.203 -0.611 1.00 23.38 H new ATOM 0 HH22 ARG A 54 6.211 16.050 -0.448 1.00 23.38 H new ATOM 871 N THR A 55 7.052 7.221 -3.554 1.00 9.05 N ATOM 872 CA THR A 55 7.681 5.936 -3.741 1.00 9.03 C ATOM 873 C THR A 55 7.865 5.274 -2.411 1.00 8.15 C ATOM 874 O THR A 55 7.874 5.931 -1.363 1.00 5.91 O ATOM 875 CB THR A 55 9.129 6.010 -4.407 1.00 11.15 C ATOM 876 OG1 THR A 55 10.250 6.481 -3.645 1.00 11.95 O ATOM 877 CG2 THR A 55 8.950 6.763 -5.715 1.00 11.71 C ATOM 0 H THR A 55 7.706 7.888 -3.145 1.00 9.05 H new ATOM 0 HA THR A 55 7.019 5.385 -4.410 1.00 9.03 H new ATOM 0 HB THR A 55 9.454 4.976 -4.524 1.00 11.15 H new ATOM 0 HG1 THR A 55 9.940 7.113 -2.964 1.00 11.95 H new ATOM 0 HG21 THR A 55 9.912 6.847 -6.221 1.00 11.71 H new ATOM 0 HG22 THR A 55 8.250 6.223 -6.353 1.00 11.71 H new ATOM 0 HG23 THR A 55 8.559 7.760 -5.510 1.00 11.71 H new ATOM 885 N LEU A 56 7.953 3.901 -2.424 1.00 6.91 N ATOM 886 CA LEU A 56 8.206 3.094 -1.213 1.00 8.29 C ATOM 887 C LEU A 56 9.509 3.478 -0.535 1.00 8.05 C ATOM 888 O LEU A 56 9.428 3.557 0.723 1.00 10.17 O ATOM 889 CB LEU A 56 8.230 1.635 -1.705 1.00 6.60 C ATOM 890 CG LEU A 56 6.862 1.186 -2.286 1.00 7.73 C ATOM 891 CD1 LEU A 56 7.066 -0.189 -3.087 1.00 9.85 C ATOM 892 CD2 LEU A 56 5.946 0.885 -1.103 1.00 8.64 C ATOM 0 H LEU A 56 7.849 3.344 -3.272 1.00 6.91 H new ATOM 0 HA LEU A 56 7.438 3.256 -0.456 1.00 8.29 H new ATOM 0 HB2 LEU A 56 9.000 1.524 -2.468 1.00 6.60 H new ATOM 0 HB3 LEU A 56 8.504 0.980 -0.878 1.00 6.60 H new ATOM 0 HG LEU A 56 6.452 1.956 -2.940 1.00 7.73 H new ATOM 0 HD11 LEU A 56 6.111 -0.515 -3.500 1.00 9.85 H new ATOM 0 HD12 LEU A 56 7.779 -0.036 -3.897 1.00 9.85 H new ATOM 0 HD13 LEU A 56 7.447 -0.952 -2.408 1.00 9.85 H new ATOM 0 HD21 LEU A 56 4.971 0.565 -1.470 1.00 8.64 H new ATOM 0 HD22 LEU A 56 6.384 0.092 -0.497 1.00 8.64 H new ATOM 0 HD23 LEU A 56 5.828 1.783 -0.496 1.00 8.64 H new ATOM 904 N SER A 57 10.590 3.660 -1.233 1.00 8.92 N ATOM 905 CA SER A 57 11.763 4.304 -0.718 1.00 9.00 C ATOM 906 C SER A 57 11.606 5.510 0.122 1.00 9.44 C ATOM 907 O SER A 57 12.122 5.562 1.226 1.00 10.91 O ATOM 908 CB SER A 57 12.740 4.519 -1.898 1.00 10.32 C ATOM 909 OG SER A 57 14.060 4.962 -1.443 1.00 13.59 O ATOM 0 H SER A 57 10.684 3.357 -2.202 1.00 8.92 H new ATOM 0 HA SER A 57 12.159 3.619 0.032 1.00 9.00 H new ATOM 0 HB2 SER A 57 12.843 3.589 -2.458 1.00 10.32 H new ATOM 0 HB3 SER A 57 12.325 5.259 -2.582 1.00 10.32 H new ATOM 0 HG SER A 57 14.648 5.085 -2.217 1.00 13.59 H new ATOM 915 N ASP A 58 10.708 6.507 -0.191 1.00 9.11 N ATOM 916 CA ASP A 58 10.515 7.644 0.579 1.00 7.91 C ATOM 917 C ASP A 58 10.065 7.424 2.020 1.00 9.12 C ATOM 918 O ASP A 58 10.111 8.347 2.834 1.00 8.61 O ATOM 919 CB ASP A 58 9.406 8.498 -0.143 1.00 8.41 C ATOM 920 CG ASP A 58 10.035 9.117 -1.347 1.00 11.50 C ATOM 921 OD1 ASP A 58 10.957 9.971 -1.171 1.00 10.05 O ATOM 922 OD2 ASP A 58 9.730 8.765 -2.480 1.00 11.70 O ATOM 0 H ASP A 58 10.116 6.476 -1.021 1.00 9.11 H new ATOM 0 HA ASP A 58 11.491 8.123 0.657 1.00 7.91 H new ATOM 0 HB2 ASP A 58 8.563 7.869 -0.430 1.00 8.41 H new ATOM 0 HB3 ASP A 58 9.017 9.266 0.525 1.00 8.41 H new ATOM 927 N TYR A 59 9.531 6.232 2.368 1.00 7.97 N ATOM 928 CA TYR A 59 9.032 5.909 3.683 1.00 8.45 C ATOM 929 C TYR A 59 9.846 4.811 4.325 1.00 10.98 C ATOM 930 O TYR A 59 9.535 4.389 5.427 1.00 12.95 O ATOM 931 CB TYR A 59 7.608 5.424 3.615 1.00 7.94 C ATOM 932 CG TYR A 59 6.632 6.508 3.197 1.00 6.91 C ATOM 933 CD1 TYR A 59 6.273 7.509 4.073 1.00 4.59 C ATOM 934 CD2 TYR A 59 6.076 6.525 1.895 1.00 6.98 C ATOM 935 CE1 TYR A 59 5.391 8.565 3.656 1.00 5.39 C ATOM 936 CE2 TYR A 59 5.253 7.579 1.478 1.00 6.52 C ATOM 937 CZ TYR A 59 4.824 8.569 2.386 1.00 6.76 C ATOM 938 OH TYR A 59 4.018 9.628 2.088 1.00 7.63 O ATOM 0 H TYR A 59 9.442 5.460 1.708 1.00 7.97 H new ATOM 0 HA TYR A 59 9.099 6.824 4.272 1.00 8.45 H new ATOM 0 HB2 TYR A 59 7.546 4.595 2.910 1.00 7.94 H new ATOM 0 HB3 TYR A 59 7.315 5.036 4.590 1.00 7.94 H new ATOM 0 HD1 TYR A 59 6.658 7.500 5.082 1.00 4.59 H new ATOM 0 HD2 TYR A 59 6.289 5.714 1.214 1.00 6.98 H new ATOM 0 HE1 TYR A 59 5.165 9.369 4.341 1.00 5.39 H new ATOM 0 HE2 TYR A 59 4.942 7.634 0.445 1.00 6.52 H new ATOM 0 HH TYR A 59 4.555 10.347 1.693 1.00 7.63 H new ATOM 948 N ASN A 60 10.830 4.352 3.614 1.00 12.38 N ATOM 949 CA ASN A 60 11.874 3.481 4.074 1.00 13.94 C ATOM 950 C ASN A 60 11.344 2.015 4.122 1.00 14.16 C ATOM 951 O ASN A 60 11.800 1.178 4.898 1.00 14.26 O ATOM 952 CB ASN A 60 12.589 3.969 5.337 1.00 19.23 C ATOM 953 CG ASN A 60 13.421 5.205 4.920 1.00 22.65 C ATOM 954 OD1 ASN A 60 14.471 5.057 4.281 1.00 25.45 O ATOM 955 ND2 ASN A 60 12.965 6.459 5.105 1.00 24.09 N ATOM 0 H ASN A 60 10.934 4.592 2.628 1.00 12.38 H new ATOM 0 HA ASN A 60 12.687 3.501 3.349 1.00 13.94 H new ATOM 0 HB2 ASN A 60 11.870 4.229 6.114 1.00 19.23 H new ATOM 0 HB3 ASN A 60 13.231 3.189 5.745 1.00 19.23 H new ATOM 0 HD21 ASN A 60 13.482 7.251 4.723 1.00 24.09 H new ATOM 0 HD22 ASN A 60 12.103 6.616 5.627 1.00 24.09 H new ATOM 962 N ILE A 61 10.399 1.702 3.263 1.00 11.08 N ATOM 963 CA ILE A 61 9.780 0.403 3.122 1.00 11.78 C ATOM 964 C ILE A 61 10.735 -0.520 2.415 1.00 13.74 C ATOM 965 O ILE A 61 10.791 -0.490 1.182 1.00 14.60 O ATOM 966 CB ILE A 61 8.454 0.538 2.403 1.00 11.80 C ATOM 967 CG1 ILE A 61 7.416 1.392 3.140 1.00 11.56 C ATOM 968 CG2 ILE A 61 7.899 -0.909 2.169 1.00 13.29 C ATOM 969 CD1 ILE A 61 6.249 1.864 2.177 1.00 11.42 C ATOM 0 H ILE A 61 10.021 2.386 2.607 1.00 11.08 H new ATOM 0 HA ILE A 61 9.564 -0.029 4.099 1.00 11.78 H new ATOM 0 HB ILE A 61 8.635 1.067 1.467 1.00 11.80 H new ATOM 0 HG12 ILE A 61 6.995 0.819 3.967 1.00 11.56 H new ATOM 0 HG13 ILE A 61 7.905 2.265 3.573 1.00 11.56 H new ATOM 0 HG21 ILE A 61 6.941 -0.852 1.652 1.00 13.29 H new ATOM 0 HG22 ILE A 61 8.606 -1.476 1.563 1.00 13.29 H new ATOM 0 HG23 ILE A 61 7.763 -1.406 3.129 1.00 13.29 H new ATOM 0 HD11 ILE A 61 5.535 2.466 2.739 1.00 11.42 H new ATOM 0 HD12 ILE A 61 6.666 2.459 1.365 1.00 11.42 H new ATOM 0 HD13 ILE A 61 5.742 0.992 1.765 1.00 11.42 H new ATOM 981 N GLN A 62 11.567 -1.317 3.165 1.00 13.97 N ATOM 982 CA GLN A 62 12.489 -2.169 2.517 1.00 15.52 C ATOM 983 C GLN A 62 12.000 -3.609 2.462 1.00 13.94 C ATOM 984 O GLN A 62 10.866 -3.881 2.888 1.00 12.15 O ATOM 985 CB GLN A 62 13.849 -2.069 3.176 1.00 19.53 C ATOM 986 CG GLN A 62 14.620 -0.776 3.083 1.00 26.38 C ATOM 987 CD GLN A 62 15.929 -0.731 3.906 1.00 30.61 C ATOM 988 OE1 GLN A 62 15.942 -0.789 5.135 1.00 33.23 O ATOM 989 NE2 GLN A 62 17.054 -0.675 3.209 1.00 32.71 N ATOM 0 H GLN A 62 11.581 -1.352 4.184 1.00 13.97 H new ATOM 0 HA GLN A 62 12.581 -1.835 1.483 1.00 15.52 H new ATOM 0 HB2 GLN A 62 13.718 -2.297 4.234 1.00 19.53 H new ATOM 0 HB3 GLN A 62 14.476 -2.855 2.755 1.00 19.53 H new ATOM 0 HG2 GLN A 62 14.861 -0.589 2.036 1.00 26.38 H new ATOM 0 HG3 GLN A 62 13.974 0.038 3.412 1.00 26.38 H new ATOM 0 HE21 GLN A 62 17.021 -0.627 2.191 1.00 32.71 H new ATOM 0 HE22 GLN A 62 17.953 -0.680 3.691 1.00 32.71 H new ATOM 998 N LYS A 63 12.845 -4.563 2.013 1.00 11.73 N ATOM 999 CA LYS A 63 12.376 -5.952 1.945 1.00 11.97 C ATOM 1000 C LYS A 63 11.737 -6.574 3.209 1.00 10.41 C ATOM 1001 O LYS A 63 12.208 -6.286 4.318 1.00 9.59 O ATOM 1002 CB LYS A 63 13.480 -6.860 1.322 1.00 13.73 C ATOM 1003 CG LYS A 63 14.756 -7.091 2.174 1.00 16.98 C ATOM 1004 CD LYS A 63 15.890 -7.957 1.473 1.00 20.19 C ATOM 1005 CE LYS A 63 15.535 -9.478 1.277 1.00 23.42 C ATOM 1006 NZ LYS A 63 15.906 -10.309 2.443 1.00 25.97 N ATOM 0 H LYS A 63 13.805 -4.405 1.708 1.00 11.73 H new ATOM 0 HA LYS A 63 11.507 -5.898 1.289 1.00 11.97 H new ATOM 0 HB2 LYS A 63 13.037 -7.832 1.102 1.00 13.73 H new ATOM 0 HB3 LYS A 63 13.781 -6.424 0.369 1.00 13.73 H new ATOM 0 HG2 LYS A 63 15.175 -6.121 2.442 1.00 16.98 H new ATOM 0 HG3 LYS A 63 14.469 -7.582 3.104 1.00 16.98 H new ATOM 0 HD2 LYS A 63 16.109 -7.521 0.498 1.00 20.19 H new ATOM 0 HD3 LYS A 63 16.801 -7.885 2.067 1.00 20.19 H new ATOM 0 HE2 LYS A 63 14.465 -9.576 1.093 1.00 23.42 H new ATOM 0 HE3 LYS A 63 16.047 -9.854 0.391 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 15.650 -11.300 2.259 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 16.931 -10.241 2.606 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 15.399 -9.971 3.286 1.00 25.97 H new ATOM 1020 N GLU A 64 10.592 -7.261 3.058 1.00 10.04 N ATOM 1021 CA GLU A 64 9.806 -7.993 4.086 1.00 10.94 C ATOM 1022 C GLU A 64 9.217 -7.125 5.182 1.00 9.74 C ATOM 1023 O GLU A 64 8.750 -7.517 6.218 1.00 9.42 O ATOM 1024 CB GLU A 64 10.603 -9.341 4.589 1.00 18.31 C ATOM 1025 CG GLU A 64 10.950 -10.192 3.337 1.00 24.16 C ATOM 1026 CD GLU A 64 11.689 -11.470 3.649 1.00 29.00 C ATOM 1027 OE1 GLU A 64 12.444 -11.532 4.641 1.00 31.72 O ATOM 1028 OE2 GLU A 64 11.478 -12.428 2.821 1.00 32.61 O ATOM 0 H GLU A 64 10.150 -7.329 2.141 1.00 10.04 H new ATOM 0 HA GLU A 64 8.899 -8.348 3.597 1.00 10.94 H new ATOM 0 HB2 GLU A 64 11.511 -9.068 5.127 1.00 18.31 H new ATOM 0 HB3 GLU A 64 9.984 -9.914 5.279 1.00 18.31 H new ATOM 0 HG2 GLU A 64 10.028 -10.437 2.810 1.00 24.16 H new ATOM 0 HG3 GLU A 64 11.555 -9.591 2.658 1.00 24.16 H new ATOM 1035 N SER A 65 9.033 -5.796 4.823 1.00 6.85 N ATOM 1036 CA SER A 65 8.185 -4.817 5.595 1.00 6.90 C ATOM 1037 C SER A 65 6.698 -5.029 5.511 1.00 4.72 C ATOM 1038 O SER A 65 6.181 -5.432 4.519 1.00 3.91 O ATOM 1039 CB SER A 65 8.360 -3.330 4.998 1.00 7.28 C ATOM 1040 OG SER A 65 9.691 -2.893 5.028 1.00 10.56 O ATOM 0 H SER A 65 9.468 -5.385 3.997 1.00 6.85 H new ATOM 0 HA SER A 65 8.531 -4.961 6.618 1.00 6.90 H new ATOM 0 HB2 SER A 65 7.997 -3.310 3.970 1.00 7.28 H new ATOM 0 HB3 SER A 65 7.741 -2.638 5.568 1.00 7.28 H new ATOM 0 HG SER A 65 10.163 -3.228 4.238 1.00 10.56 H new ATOM 1046 N THR A 66 5.996 -4.779 6.656 1.00 4.48 N ATOM 1047 CA THR A 66 4.557 -4.909 6.724 1.00 3.80 C ATOM 1048 C THR A 66 3.769 -3.569 6.662 1.00 4.60 C ATOM 1049 O THR A 66 4.046 -2.630 7.457 1.00 5.33 O ATOM 1050 CB THR A 66 3.982 -5.546 8.013 1.00 2.85 C ATOM 1051 OG1 THR A 66 4.552 -6.839 8.229 1.00 2.15 O ATOM 1052 CG2 THR A 66 2.471 -5.862 7.950 1.00 3.40 C ATOM 0 H THR A 66 6.430 -4.487 7.532 1.00 4.48 H new ATOM 0 HA THR A 66 4.420 -5.543 5.848 1.00 3.80 H new ATOM 0 HB THR A 66 4.203 -4.804 8.781 1.00 2.85 H new ATOM 0 HG1 THR A 66 4.180 -7.228 9.048 1.00 2.15 H new ATOM 0 HG21 THR A 66 2.152 -6.305 8.893 1.00 3.40 H new ATOM 0 HG22 THR A 66 1.914 -4.942 7.775 1.00 3.40 H new ATOM 0 HG23 THR A 66 2.279 -6.562 7.137 1.00 3.40 H new ATOM 1060 N LEU A 67 2.857 -3.457 5.695 1.00 4.17 N ATOM 1061 CA LEU A 67 1.944 -2.370 5.454 1.00 3.85 C ATOM 1062 C LEU A 67 0.597 -2.768 5.921 1.00 3.80 C ATOM 1063 O LEU A 67 0.285 -3.938 6.021 1.00 5.54 O ATOM 1064 CB LEU A 67 1.794 -1.874 3.999 1.00 7.18 C ATOM 1065 CG LEU A 67 2.825 -0.833 3.597 1.00 9.67 C ATOM 1066 CD1 LEU A 67 4.249 -1.465 3.583 1.00 8.12 C ATOM 1067 CD2 LEU A 67 2.513 -0.273 2.183 1.00 11.66 C ATOM 0 H LEU A 67 2.739 -4.199 5.005 1.00 4.17 H new ATOM 0 HA LEU A 67 2.387 -1.536 5.999 1.00 3.85 H new ATOM 0 HB2 LEU A 67 1.870 -2.727 3.325 1.00 7.18 H new ATOM 0 HB3 LEU A 67 0.797 -1.453 3.869 1.00 7.18 H new ATOM 0 HG LEU A 67 2.787 -0.022 4.325 1.00 9.67 H new ATOM 0 HD11 LEU A 67 4.980 -0.710 3.293 1.00 8.12 H new ATOM 0 HD12 LEU A 67 4.490 -1.841 4.577 1.00 8.12 H new ATOM 0 HD13 LEU A 67 4.275 -2.288 2.868 1.00 8.12 H new ATOM 0 HD21 LEU A 67 3.262 0.471 1.913 1.00 11.66 H new ATOM 0 HD22 LEU A 67 2.531 -1.086 1.457 1.00 11.66 H new ATOM 0 HD23 LEU A 67 1.526 0.190 2.185 1.00 11.66 H new ATOM 1079 N HIS A 68 -0.176 -1.723 6.198 1.00 2.94 N ATOM 1080 CA HIS A 68 -1.543 -1.705 6.749 1.00 4.17 C ATOM 1081 C HIS A 68 -2.491 -1.000 5.828 1.00 5.32 C ATOM 1082 O HIS A 68 -2.119 -0.001 5.253 1.00 7.70 O ATOM 1083 CB HIS A 68 -1.434 -1.127 8.168 1.00 5.57 C ATOM 1084 CG HIS A 68 -0.606 -1.883 9.087 1.00 9.95 C ATOM 1085 ND1 HIS A 68 -1.049 -3.006 9.694 1.00 13.74 N ATOM 1086 CD2 HIS A 68 0.736 -1.749 9.470 1.00 12.79 C ATOM 1087 CE1 HIS A 68 0.026 -3.601 10.295 1.00 14.75 C ATOM 1088 NE2 HIS A 68 1.114 -2.850 10.245 1.00 16.30 N ATOM 0 H HIS A 68 0.162 -0.775 6.030 1.00 2.94 H new ATOM 0 HA HIS A 68 -1.979 -2.701 6.826 1.00 4.17 H new ATOM 0 HB2 HIS A 68 -1.039 -0.114 8.100 1.00 5.57 H new ATOM 0 HB3 HIS A 68 -2.437 -1.050 8.588 1.00 5.57 H new ATOM 0 HD2 HIS A 68 1.379 -0.922 9.207 1.00 12.79 H new ATOM 0 HE1 HIS A 68 -0.009 -4.576 10.759 1.00 14.75 H new ATOM 0 HE2 HIS A 68 2.021 -3.032 10.674 1.00 16.30 H new ATOM 1096 N LEU A 69 -3.680 -1.543 5.461 1.00 5.29 N ATOM 1097 CA LEU A 69 -4.586 -1.105 4.419 1.00 3.97 C ATOM 1098 C LEU A 69 -5.977 -0.748 4.917 1.00 5.07 C ATOM 1099 O LEU A 69 -6.733 -1.546 5.481 1.00 4.34 O ATOM 1100 CB LEU A 69 -4.672 -2.123 3.320 1.00 6.08 C ATOM 1101 CG LEU A 69 -5.714 -1.954 2.208 1.00 7.37 C ATOM 1102 CD1 LEU A 69 -5.494 -0.626 1.423 1.00 6.87 C ATOM 1103 CD2 LEU A 69 -5.651 -3.138 1.245 1.00 9.96 C ATOM 0 H LEU A 69 -4.041 -2.368 5.940 1.00 5.29 H new ATOM 0 HA LEU A 69 -4.157 -0.182 4.030 1.00 3.97 H new ATOM 0 HB2 LEU A 69 -3.693 -2.172 2.844 1.00 6.08 H new ATOM 0 HB3 LEU A 69 -4.848 -3.092 3.787 1.00 6.08 H new ATOM 0 HG LEU A 69 -6.698 -1.916 2.675 1.00 7.37 H new ATOM 0 HD11 LEU A 69 -6.249 -0.536 0.642 1.00 6.87 H new ATOM 0 HD12 LEU A 69 -5.577 0.219 2.107 1.00 6.87 H new ATOM 0 HD13 LEU A 69 -4.502 -0.631 0.971 1.00 6.87 H new ATOM 0 HD21 LEU A 69 -6.395 -3.008 0.459 1.00 9.96 H new ATOM 0 HD22 LEU A 69 -4.658 -3.192 0.799 1.00 9.96 H new ATOM 0 HD23 LEU A 69 -5.855 -4.060 1.789 1.00 9.96 H new ATOM 1115 N VAL A 70 -6.341 0.498 4.670 1.00 4.29 N ATOM 1116 CA VAL A 70 -7.665 0.980 5.093 1.00 6.26 C ATOM 1117 C VAL A 70 -8.397 1.731 3.954 1.00 9.22 C ATOM 1118 O VAL A 70 -7.789 2.041 2.953 1.00 9.36 O ATOM 1119 CB VAL A 70 -7.736 1.849 6.360 1.00 8.69 C ATOM 1120 CG1 VAL A 70 -7.390 0.927 7.583 1.00 9.76 C ATOM 1121 CG2 VAL A 70 -6.765 3.008 6.335 1.00 8.54 C ATOM 0 H VAL A 70 -5.762 1.188 4.191 1.00 4.29 H new ATOM 0 HA VAL A 70 -8.159 0.043 5.352 1.00 6.26 H new ATOM 0 HB VAL A 70 -8.737 2.274 6.428 1.00 8.69 H new ATOM 0 HG11 VAL A 70 -7.431 1.511 8.502 1.00 9.76 H new ATOM 0 HG12 VAL A 70 -8.111 0.111 7.639 1.00 9.76 H new ATOM 0 HG13 VAL A 70 -6.388 0.517 7.458 1.00 9.76 H new ATOM 0 HG21 VAL A 70 -6.862 3.584 7.255 1.00 8.54 H new ATOM 0 HG22 VAL A 70 -5.747 2.628 6.251 1.00 8.54 H new ATOM 0 HG23 VAL A 70 -6.985 3.649 5.481 1.00 8.54 H new ATOM 1131 N LEU A 71 -9.706 1.904 3.996 1.00 12.71 N ATOM 1132 CA LEU A 71 -10.471 2.486 2.922 1.00 16.06 C ATOM 1133 C LEU A 71 -10.249 4.026 2.770 1.00 18.09 C ATOM 1134 O LEU A 71 -9.583 4.749 3.510 1.00 19.26 O ATOM 1135 CB LEU A 71 -11.963 2.136 3.149 1.00 17.10 C ATOM 1136 CG LEU A 71 -12.266 0.671 2.830 1.00 19.37 C ATOM 1137 CD1 LEU A 71 -13.781 0.399 3.000 1.00 17.51 C ATOM 1138 CD2 LEU A 71 -11.832 0.154 1.466 1.00 19.57 C ATOM 0 H LEU A 71 -10.274 1.635 4.799 1.00 12.71 H new ATOM 0 HA LEU A 71 -10.126 2.064 1.978 1.00 16.06 H new ATOM 0 HB2 LEU A 71 -12.230 2.343 4.185 1.00 17.10 H new ATOM 0 HB3 LEU A 71 -12.584 2.778 2.525 1.00 17.10 H new ATOM 0 HG LEU A 71 -11.653 0.123 3.546 1.00 19.37 H new ATOM 0 HD11 LEU A 71 -13.991 -0.646 2.771 1.00 17.51 H new ATOM 0 HD12 LEU A 71 -14.076 0.612 4.027 1.00 17.51 H new ATOM 0 HD13 LEU A 71 -14.344 1.039 2.321 1.00 17.51 H new ATOM 0 HD21 LEU A 71 -12.107 -0.896 1.371 1.00 19.57 H new ATOM 0 HD22 LEU A 71 -12.326 0.731 0.684 1.00 19.57 H new ATOM 0 HD23 LEU A 71 -10.752 0.257 1.365 1.00 19.57 H new ATOM 1150 N ARG A 72 -10.845 4.571 1.694 1.00 21.47 N ATOM 1151 CA ARG A 72 -10.691 5.974 1.241 1.00 25.83 C ATOM 1152 C ARG A 72 -11.931 6.383 0.433 1.00 27.74 C ATOM 1153 O ARG A 72 -11.855 6.798 -0.738 1.00 30.65 O ATOM 1154 CB ARG A 72 -9.333 6.300 0.550 1.00 28.49 C ATOM 1155 CG ARG A 72 -9.040 7.810 0.281 1.00 31.79 C ATOM 1156 CD ARG A 72 -7.723 7.990 -0.457 1.00 34.05 C ATOM 1157 NE ARG A 72 -7.567 9.537 -0.506 1.00 35.08 N ATOM 1158 CZ ARG A 72 -6.574 10.108 -1.241 1.00 34.67 C ATOM 1159 NH1 ARG A 72 -5.627 9.403 -1.832 1.00 34.97 N ATOM 1160 NH2 ARG A 72 -6.493 11.387 -1.403 1.00 35.02 N ATOM 0 H ARG A 72 -11.469 4.033 1.093 1.00 21.47 H new ATOM 0 HA ARG A 72 -10.638 6.604 2.129 1.00 25.83 H new ATOM 0 HB2 ARG A 72 -8.529 5.900 1.169 1.00 28.49 H new ATOM 0 HB3 ARG A 72 -9.297 5.769 -0.401 1.00 28.49 H new ATOM 0 HG2 ARG A 72 -9.851 8.242 -0.306 1.00 31.79 H new ATOM 0 HG3 ARG A 72 -9.007 8.351 1.227 1.00 31.79 H new ATOM 0 HD2 ARG A 72 -6.895 7.516 0.071 1.00 34.05 H new ATOM 0 HD3 ARG A 72 -7.756 7.554 -1.456 1.00 34.05 H new ATOM 0 HE ARG A 72 -8.214 10.128 0.017 1.00 35.08 H new ATOM 0 HH11 ARG A 72 -5.620 8.387 -1.747 1.00 34.97 H new ATOM 0 HH12 ARG A 72 -4.902 9.875 -2.373 1.00 34.97 H new ATOM 0 HH21 ARG A 72 -7.186 12.000 -0.974 1.00 35.02 H new ATOM 0 HH22 ARG A 72 -5.736 11.784 -1.960 1.00 35.02 H new ATOM 1174 N LEU A 73 -13.082 6.147 1.070 1.00 28.93 N ATOM 1175 CA LEU A 73 -14.379 6.385 0.425 1.00 30.76 C ATOM 1176 C LEU A 73 -14.673 7.878 0.277 1.00 32.18 C ATOM 1177 O LEU A 73 -14.102 8.686 1.000 1.00 32.31 O ATOM 1178 CB LEU A 73 -15.588 5.670 1.076 1.00 30.53 C ATOM 1179 CG LEU A 73 -15.300 4.274 1.568 1.00 30.16 C ATOM 1180 CD1 LEU A 73 -16.481 3.626 2.307 1.00 29.57 C ATOM 1181 CD2 LEU A 73 -14.872 3.417 0.339 1.00 29.11 C ATOM 0 H LEU A 73 -13.144 5.794 2.025 1.00 28.93 H new ATOM 0 HA LEU A 73 -14.263 5.930 -0.559 1.00 30.76 H new ATOM 0 HB2 LEU A 73 -15.941 6.271 1.914 1.00 30.53 H new ATOM 0 HB3 LEU A 73 -16.401 5.625 0.351 1.00 30.53 H new ATOM 0 HG LEU A 73 -14.501 4.328 2.308 1.00 30.16 H new ATOM 0 HD11 LEU A 73 -16.201 2.624 2.632 1.00 29.57 H new ATOM 0 HD12 LEU A 73 -16.742 4.230 3.176 1.00 29.57 H new ATOM 0 HD13 LEU A 73 -17.339 3.564 1.638 1.00 29.57 H new ATOM 0 HD21 LEU A 73 -14.656 2.399 0.663 1.00 29.11 H new ATOM 0 HD22 LEU A 73 -15.680 3.402 -0.393 1.00 29.11 H new ATOM 0 HD23 LEU A 73 -13.980 3.850 -0.114 1.00 29.11 H new ATOM 1193 N ARG A 74 -15.497 8.296 -0.712 1.00 33.82 N ATOM 1194 CA ARG A 74 -15.777 9.704 -1.015 1.00 35.33 C ATOM 1195 C ARG A 74 -16.506 10.394 0.143 1.00 36.22 C ATOM 1196 O ARG A 74 -16.049 11.455 0.572 1.00 36.70 O ATOM 1197 CB ARG A 74 -16.575 9.773 -2.319 1.00 36.91 C ATOM 1198 CG ARG A 74 -15.760 9.470 -3.557 1.00 38.62 C ATOM 1199 CD ARG A 74 -14.555 10.372 -3.914 1.00 39.75 C ATOM 1200 NE ARG A 74 -13.945 9.863 -5.149 1.00 41.13 N ATOM 1201 CZ ARG A 74 -12.749 10.371 -5.587 1.00 41.91 C ATOM 1202 NH1 ARG A 74 -11.945 11.135 -4.875 1.00 42.75 N ATOM 1203 NH2 ARG A 74 -12.409 10.120 -6.845 1.00 41.93 N ATOM 0 H ARG A 74 -15.990 7.648 -1.327 1.00 33.82 H new ATOM 0 HA ARG A 74 -14.839 10.244 -1.143 1.00 35.33 H new ATOM 0 HB2 ARG A 74 -17.405 9.069 -2.262 1.00 36.91 H new ATOM 0 HB3 ARG A 74 -17.007 10.769 -2.416 1.00 36.91 H new ATOM 0 HG2 ARG A 74 -15.388 8.450 -3.462 1.00 38.62 H new ATOM 0 HG3 ARG A 74 -16.441 9.483 -4.408 1.00 38.62 H new ATOM 0 HD2 ARG A 74 -14.880 11.404 -4.049 1.00 39.75 H new ATOM 0 HD3 ARG A 74 -13.827 10.371 -3.103 1.00 39.75 H new ATOM 0 HE ARG A 74 -14.412 9.130 -5.682 1.00 41.13 H new ATOM 0 HH11 ARG A 74 -12.197 11.390 -3.920 1.00 42.75 H new ATOM 0 HH12 ARG A 74 -11.071 11.471 -5.279 1.00 42.75 H new ATOM 0 HH21 ARG A 74 -13.028 9.570 -7.441 1.00 41.93 H new ATOM 0 HH22 ARG A 74 -11.529 10.477 -7.216 1.00 41.93 H new ATOM 1217 N GLY A 75 -17.575 9.763 0.686 1.00 36.31 N ATOM 1218 CA GLY A 75 -18.436 10.391 1.708 1.00 36.07 C ATOM 1219 C GLY A 75 -17.949 10.338 3.109 1.00 36.16 C ATOM 1220 O GLY A 75 -18.562 10.792 4.053 1.00 36.26 O ATOM 0 H GLY A 75 -17.859 8.817 0.430 1.00 36.31 H new ATOM 0 HA2 GLY A 75 -18.580 11.437 1.437 1.00 36.07 H new ATOM 0 HA3 GLY A 75 -19.415 9.914 1.669 1.00 36.07 H new ATOM 1224 N GLY A 76 -16.717 9.833 3.299 1.00 36.05 N ATOM 1225 CA GLY A 76 -16.120 9.685 4.645 1.00 36.19 C ATOM 1226 C GLY A 76 -14.893 8.733 4.623 1.00 36.20 C ATOM 1227 O GLY A 76 -13.723 9.229 4.869 1.00 0.00 O ATOM 1228 OXT GLY A 76 -14.976 7.475 4.458 1.00 0.00 O ATOM 0 H GLY A 76 -16.113 9.520 2.539 1.00 36.05 H new ATOM 0 HA2 GLY A 76 -15.816 10.663 5.019 1.00 36.19 H new ATOM 0 HA3 GLY A 76 -16.869 9.298 5.336 1.00 36.19 H new TER 1232 GLY A 76