USER MOD reduce.3.24.130724 H: found=0, std=0, add=587, rem=0, adj=16 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 55 THR OG1 : rot 122:sc= 0.838 USER MOD Set 1.2: A 57 SER OG : rot 180:sc= 0.742 USER MOD Set 2.1: A 6 LYS NZ :NH3+ -176:sc= 0.54 (180deg=-0.00222) USER MOD Set 2.2: A 12 THR OG1 : rot 160:sc= 0.494 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 156:sc= 1.68 (180deg=1.48) USER MOD Single : A 2 GLN : amide:sc= -0.017 K(o=-0.017,f=-1.5!) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.00512 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 156:sc= 1.13 (180deg=-0.211!) USER MOD Single : A 14 THR OG1 : rot -76:sc= 0.107 USER MOD Single : A 20 SER OG : rot 180:sc= 0.00596 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= 1.19 K(o=1.2,f=-0.33) USER MOD Single : A 27 LYS NZ :NH3+ 172:sc= 1.82 (180deg=1.7) USER MOD Single : A 29 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0219) USER MOD Single : A 31 GLN : amide:sc= -0.53 K(o=-0.53,f=-1.6) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= 0 X(o=0,f=-0.18) USER MOD Single : A 41 GLN : amide:sc= 0.996 K(o=1,f=-2.9!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= -0.222 X(o=-0.22,f=-0.13) USER MOD Single : A 59 TYR OH : rot 120:sc= 0.507 USER MOD Single : A 60 ASN : amide:sc= 0 X(o=0,f=-0.0077) 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 170:sc= 0 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 11.958 -7.286 -4.762 1.00 9.67 N ATOM 2 CA MET A 1 11.660 -7.802 -3.433 1.00 10.38 C ATOM 3 C MET A 1 10.170 -8.106 -3.260 1.00 9.62 C ATOM 4 O MET A 1 9.334 -7.661 -4.004 1.00 9.62 O ATOM 5 CB MET A 1 12.107 -6.798 -2.339 1.00 13.77 C ATOM 6 CG MET A 1 11.493 -5.400 -2.275 1.00 16.29 C ATOM 7 SD MET A 1 12.492 -4.239 -1.319 1.00 17.17 S ATOM 8 CE MET A 1 11.326 -2.813 -1.275 1.00 16.11 C ATOM 0 H1 MET A 1 12.834 -6.727 -4.729 1.00 9.67 H new ATOM 0 H2 MET A 1 12.078 -8.079 -5.424 1.00 9.67 H new ATOM 0 H3 MET A 1 11.174 -6.683 -5.084 1.00 9.67 H new ATOM 0 HA MET A 1 12.217 -8.733 -3.324 1.00 10.38 H new ATOM 0 HB2 MET A 1 11.929 -7.273 -1.374 1.00 13.77 H new ATOM 0 HB3 MET A 1 13.185 -6.672 -2.438 1.00 13.77 H new ATOM 0 HG2 MET A 1 11.368 -5.016 -3.288 1.00 16.29 H new ATOM 0 HG3 MET A 1 10.498 -5.465 -1.834 1.00 16.29 H new ATOM 0 HE1 MET A 1 11.777 -1.991 -0.719 1.00 16.11 H new ATOM 0 HE2 MET A 1 11.111 -2.488 -2.293 1.00 16.11 H new ATOM 0 HE3 MET A 1 10.399 -3.116 -0.787 1.00 16.11 H new ATOM 20 N GLN A 2 9.810 -8.898 -2.238 1.00 9.27 N ATOM 21 CA GLN A 2 8.422 -8.967 -1.832 1.00 9.07 C ATOM 22 C GLN A 2 8.140 -8.122 -0.575 1.00 8.72 C ATOM 23 O GLN A 2 8.872 -8.199 0.380 1.00 8.22 O ATOM 24 CB GLN A 2 8.045 -10.410 -1.624 1.00 14.46 C ATOM 25 CG GLN A 2 8.202 -11.308 -2.909 1.00 17.01 C ATOM 26 CD GLN A 2 7.800 -12.732 -2.445 1.00 20.10 C ATOM 27 OE1 GLN A 2 7.921 -13.132 -1.277 1.00 21.89 O ATOM 28 NE2 GLN A 2 7.560 -13.627 -3.432 1.00 19.49 N ATOM 0 H GLN A 2 10.450 -9.480 -1.698 1.00 9.27 H new ATOM 0 HA GLN A 2 7.805 -8.542 -2.623 1.00 9.07 H new ATOM 0 HB2 GLN A 2 8.662 -10.824 -0.827 1.00 14.46 H new ATOM 0 HB3 GLN A 2 7.010 -10.459 -1.284 1.00 14.46 H new ATOM 0 HG2 GLN A 2 7.559 -10.959 -3.717 1.00 17.01 H new ATOM 0 HG3 GLN A 2 9.225 -11.288 -3.284 1.00 17.01 H new ATOM 0 HE21 GLN A 2 7.459 -13.309 -4.396 1.00 19.49 H new ATOM 0 HE22 GLN A 2 7.480 -14.620 -3.212 1.00 19.49 H new ATOM 37 N ILE A 3 7.026 -7.383 -0.537 1.00 5.87 N ATOM 38 CA ILE A 3 6.534 -6.787 0.793 1.00 5.07 C ATOM 39 C ILE A 3 5.207 -7.310 1.046 1.00 4.01 C ATOM 40 O ILE A 3 4.482 -7.899 0.237 1.00 4.61 O ATOM 41 CB ILE A 3 6.517 -5.313 0.832 1.00 6.55 C ATOM 42 CG1 ILE A 3 5.502 -4.666 -0.099 1.00 4.72 C ATOM 43 CG2 ILE A 3 8.017 -4.788 0.576 1.00 5.58 C ATOM 44 CD1 ILE A 3 5.354 -3.144 0.067 1.00 10.83 C ATOM 0 H ILE A 3 6.445 -7.168 -1.347 1.00 5.87 H new ATOM 0 HA ILE A 3 7.243 -7.080 1.567 1.00 5.07 H new ATOM 0 HB ILE A 3 6.175 -5.005 1.820 1.00 6.55 H new ATOM 0 HG12 ILE A 3 5.787 -4.879 -1.129 1.00 4.72 H new ATOM 0 HG13 ILE A 3 4.530 -5.132 0.066 1.00 4.72 H new ATOM 0 HG21 ILE A 3 8.030 -3.698 0.600 1.00 5.58 H new ATOM 0 HG22 ILE A 3 8.676 -5.176 1.353 1.00 5.58 H new ATOM 0 HG23 ILE A 3 8.362 -5.133 -0.399 1.00 5.58 H new ATOM 0 HD11 ILE A 3 4.610 -2.772 -0.637 1.00 10.83 H new ATOM 0 HD12 ILE A 3 5.035 -2.918 1.085 1.00 10.83 H new ATOM 0 HD13 ILE A 3 6.312 -2.662 -0.129 1.00 10.83 H new ATOM 56 N PHE A 4 4.791 -7.127 2.348 1.00 4.55 N ATOM 57 CA PHE A 4 3.545 -7.638 2.857 1.00 4.68 C ATOM 58 C PHE A 4 2.593 -6.549 3.121 1.00 5.30 C ATOM 59 O PHE A 4 2.968 -5.499 3.590 1.00 5.58 O ATOM 60 CB PHE A 4 3.797 -8.369 4.192 1.00 4.83 C ATOM 61 CG PHE A 4 4.679 -9.598 3.900 1.00 7.97 C ATOM 62 CD1 PHE A 4 4.404 -10.520 2.892 1.00 6.69 C ATOM 63 CD2 PHE A 4 5.650 -9.889 4.913 1.00 8.34 C ATOM 64 CE1 PHE A 4 5.040 -11.774 2.902 1.00 9.10 C ATOM 65 CE2 PHE A 4 6.209 -11.177 4.929 1.00 10.61 C ATOM 66 CZ PHE A 4 6.019 -12.086 3.846 1.00 8.90 C ATOM 0 H PHE A 4 5.338 -6.616 3.041 1.00 4.55 H new ATOM 0 HA PHE A 4 3.131 -8.312 2.107 1.00 4.68 H new ATOM 0 HB2 PHE A 4 4.290 -7.706 4.903 1.00 4.83 H new ATOM 0 HB3 PHE A 4 2.853 -8.675 4.643 1.00 4.83 H new ATOM 0 HD1 PHE A 4 3.705 -10.272 2.106 1.00 6.69 H new ATOM 0 HD2 PHE A 4 5.942 -9.144 5.638 1.00 8.34 H new ATOM 0 HE1 PHE A 4 4.765 -12.512 2.163 1.00 9.10 H new ATOM 0 HE2 PHE A 4 6.796 -11.487 5.781 1.00 10.61 H new ATOM 0 HZ PHE A 4 6.612 -12.984 3.760 1.00 8.90 H new ATOM 76 N VAL A 5 1.343 -6.744 2.758 1.00 4.44 N ATOM 77 CA VAL A 5 0.309 -5.779 3.075 1.00 3.87 C ATOM 78 C VAL A 5 -0.767 -6.502 3.819 1.00 4.93 C ATOM 79 O VAL A 5 -1.263 -7.487 3.397 1.00 6.84 O ATOM 80 CB VAL A 5 -0.062 -5.003 1.863 1.00 2.99 C ATOM 81 CG1 VAL A 5 -1.305 -4.088 2.079 1.00 5.28 C ATOM 82 CG2 VAL A 5 1.124 -4.165 1.338 1.00 9.13 C ATOM 0 H VAL A 5 1.017 -7.562 2.243 1.00 4.44 H new ATOM 0 HA VAL A 5 0.632 -4.988 3.752 1.00 3.87 H new ATOM 0 HB VAL A 5 -0.331 -5.746 1.112 1.00 2.99 H new ATOM 0 HG11 VAL A 5 -1.524 -3.549 1.158 1.00 5.28 H new ATOM 0 HG12 VAL A 5 -2.164 -4.700 2.354 1.00 5.28 H new ATOM 0 HG13 VAL A 5 -1.097 -3.375 2.876 1.00 5.28 H new ATOM 0 HG21 VAL A 5 0.814 -3.612 0.451 1.00 9.13 H new ATOM 0 HG22 VAL A 5 1.444 -3.465 2.109 1.00 9.13 H new ATOM 0 HG23 VAL A 5 1.952 -4.826 1.082 1.00 9.13 H new ATOM 92 N LYS A 6 -1.141 -5.894 4.945 1.00 6.04 N ATOM 93 CA LYS A 6 -2.128 -6.530 5.846 1.00 6.12 C ATOM 94 C LYS A 6 -3.421 -5.741 5.848 1.00 6.57 C ATOM 95 O LYS A 6 -3.426 -4.525 5.859 1.00 5.76 O ATOM 96 CB LYS A 6 -1.792 -6.642 7.357 1.00 7.45 C ATOM 97 CG LYS A 6 -0.753 -7.674 7.710 1.00 11.12 C ATOM 98 CD LYS A 6 -0.495 -7.750 9.219 1.00 14.54 C ATOM 99 CE LYS A 6 0.519 -8.851 9.608 1.00 18.84 C ATOM 100 NZ LYS A 6 -0.035 -10.231 9.401 1.00 20.55 N ATOM 0 H LYS A 6 -0.793 -4.988 5.257 1.00 6.04 H new ATOM 0 HA LYS A 6 -2.162 -7.536 5.427 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -1.449 -5.669 7.709 1.00 7.45 H new ATOM 0 HB3 LYS A 6 -2.709 -6.872 7.900 1.00 7.45 H new ATOM 0 HG2 LYS A 6 -1.077 -8.650 7.350 1.00 11.12 H new ATOM 0 HG3 LYS A 6 0.179 -7.438 7.196 1.00 11.12 H new ATOM 0 HD2 LYS A 6 -0.126 -6.785 9.567 1.00 14.54 H new ATOM 0 HD3 LYS A 6 -1.438 -7.935 9.734 1.00 14.54 H new ATOM 0 HE2 LYS A 6 1.426 -8.733 9.015 1.00 18.84 H new ATOM 0 HE3 LYS A 6 0.803 -8.728 10.653 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 0.652 -10.935 9.738 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 -0.923 -10.332 9.933 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 -0.219 -10.383 8.389 1.00 20.55 H new ATOM 114 N THR A 7 -4.590 -6.501 5.806 1.00 7.41 N ATOM 115 CA THR A 7 -5.884 -5.825 5.861 1.00 7.48 C ATOM 116 C THR A 7 -6.475 -5.794 7.242 1.00 8.75 C ATOM 117 O THR A 7 -5.928 -6.355 8.191 1.00 8.58 O ATOM 118 CB THR A 7 -6.933 -6.588 4.940 1.00 9.61 C ATOM 119 OG1 THR A 7 -7.334 -7.872 5.518 1.00 11.78 O ATOM 120 CG2 THR A 7 -6.332 -6.743 3.566 1.00 9.17 C ATOM 0 H THR A 7 -4.628 -7.518 5.738 1.00 7.41 H new ATOM 0 HA THR A 7 -5.699 -4.804 5.526 1.00 7.48 H new ATOM 0 HB THR A 7 -7.850 -6.003 4.867 1.00 9.61 H new ATOM 0 HG1 THR A 7 -7.980 -8.310 4.925 1.00 11.78 H new ATOM 0 HG21 THR A 7 -7.036 -7.265 2.918 1.00 9.17 H new ATOM 0 HG22 THR A 7 -6.116 -5.759 3.150 1.00 9.17 H new ATOM 0 HG23 THR A 7 -5.409 -7.318 3.636 1.00 9.17 H new ATOM 128 N LEU A 8 -7.532 -5.017 7.438 1.00 9.84 N ATOM 129 CA LEU A 8 -8.215 -4.872 8.737 1.00 14.15 C ATOM 130 C LEU A 8 -8.869 -6.101 9.242 1.00 17.37 C ATOM 131 O LEU A 8 -8.849 -6.356 10.395 1.00 17.01 O ATOM 132 CB LEU A 8 -9.285 -3.771 8.578 1.00 16.63 C ATOM 133 CG LEU A 8 -9.919 -3.253 9.909 1.00 18.88 C ATOM 134 CD1 LEU A 8 -11.158 -4.139 10.376 1.00 19.31 C ATOM 135 CD2 LEU A 8 -8.895 -3.008 11.068 1.00 18.59 C ATOM 0 H LEU A 8 -7.952 -4.458 6.695 1.00 9.84 H new ATOM 0 HA LEU A 8 -7.448 -4.627 9.471 1.00 14.15 H new ATOM 0 HB2 LEU A 8 -8.837 -2.926 8.056 1.00 16.63 H new ATOM 0 HB3 LEU A 8 -10.082 -4.153 7.940 1.00 16.63 H new ATOM 0 HG LEU A 8 -10.301 -2.262 9.663 1.00 18.88 H new ATOM 0 HD11 LEU A 8 -11.563 -3.738 11.305 1.00 19.31 H new ATOM 0 HD12 LEU A 8 -11.929 -4.120 9.606 1.00 19.31 H new ATOM 0 HD13 LEU A 8 -10.831 -5.166 10.537 1.00 19.31 H new ATOM 0 HD21 LEU A 8 -9.424 -2.650 11.951 1.00 18.59 H new ATOM 0 HD22 LEU A 8 -8.383 -3.941 11.305 1.00 18.59 H new ATOM 0 HD23 LEU A 8 -8.164 -2.262 10.756 1.00 18.59 H new ATOM 147 N THR A 9 -9.455 -6.917 8.391 1.00 18.33 N ATOM 148 CA THR A 9 -10.081 -8.128 8.873 1.00 19.24 C ATOM 149 C THR A 9 -9.148 -9.348 9.015 1.00 19.48 C ATOM 150 O THR A 9 -9.546 -10.466 9.249 1.00 23.14 O ATOM 151 CB THR A 9 -11.330 -8.567 8.086 1.00 18.97 C ATOM 152 OG1 THR A 9 -11.007 -8.768 6.736 1.00 20.24 O ATOM 153 CG2 THR A 9 -12.355 -7.417 8.069 1.00 19.70 C ATOM 0 H THR A 9 -9.511 -6.768 7.383 1.00 18.33 H new ATOM 0 HA THR A 9 -10.382 -7.811 9.872 1.00 19.24 H new ATOM 0 HB THR A 9 -11.713 -9.472 8.557 1.00 18.97 H new ATOM 0 HG1 THR A 9 -11.808 -9.048 6.246 1.00 20.24 H new ATOM 0 HG21 THR A 9 -13.240 -7.726 7.512 1.00 19.70 H new ATOM 0 HG22 THR A 9 -12.639 -7.167 9.091 1.00 19.70 H new ATOM 0 HG23 THR A 9 -11.913 -6.543 7.591 1.00 19.70 H new ATOM 161 N GLY A 10 -7.870 -9.110 8.730 1.00 19.43 N ATOM 162 CA GLY A 10 -6.754 -9.936 9.209 1.00 18.74 C ATOM 163 C GLY A 10 -5.966 -10.730 8.225 1.00 17.62 C ATOM 164 O GLY A 10 -5.154 -11.595 8.667 1.00 19.74 O ATOM 0 H GLY A 10 -7.571 -8.326 8.150 1.00 19.43 H new ATOM 0 HA2 GLY A 10 -6.060 -9.279 9.732 1.00 18.74 H new ATOM 0 HA3 GLY A 10 -7.153 -10.631 9.948 1.00 18.74 H new ATOM 168 N LYS A 11 -6.206 -10.559 6.964 1.00 13.56 N ATOM 169 CA LYS A 11 -5.519 -11.224 5.924 1.00 11.91 C ATOM 170 C LYS A 11 -4.190 -10.526 5.575 1.00 10.18 C ATOM 171 O LYS A 11 -4.013 -9.366 5.825 1.00 9.10 O ATOM 172 CB LYS A 11 -6.360 -11.273 4.677 1.00 13.43 C ATOM 173 CG LYS A 11 -5.971 -12.145 3.499 1.00 16.69 C ATOM 174 CD LYS A 11 -7.087 -12.136 2.414 1.00 17.92 C ATOM 175 CE LYS A 11 -7.211 -10.736 1.878 1.00 20.81 C ATOM 176 NZ LYS A 11 -8.207 -10.874 0.859 1.00 21.93 N ATOM 0 H LYS A 11 -6.923 -9.918 6.624 1.00 13.56 H new ATOM 0 HA LYS A 11 -5.312 -12.232 6.285 1.00 11.91 H new ATOM 0 HB2 LYS A 11 -7.362 -11.577 4.981 1.00 13.43 H new ATOM 0 HB3 LYS A 11 -6.436 -10.251 4.305 1.00 13.43 H new ATOM 0 HG2 LYS A 11 -5.036 -11.787 3.069 1.00 16.69 H new ATOM 0 HG3 LYS A 11 -5.795 -13.166 3.838 1.00 16.69 H new ATOM 0 HD2 LYS A 11 -6.841 -12.830 1.610 1.00 17.92 H new ATOM 0 HD3 LYS A 11 -8.035 -12.465 2.841 1.00 17.92 H new ATOM 0 HE2 LYS A 11 -7.519 -10.032 2.652 1.00 20.81 H new ATOM 0 HE3 LYS A 11 -6.266 -10.372 1.474 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 -8.668 -9.956 0.697 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 -7.759 -11.197 -0.023 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 -8.918 -11.570 1.161 1.00 21.93 H new ATOM 190 N THR A 12 -3.180 -11.300 5.104 1.00 9.63 N ATOM 191 CA THR A 12 -1.966 -10.800 4.564 1.00 9.85 C ATOM 192 C THR A 12 -1.903 -11.127 3.084 1.00 11.66 C ATOM 193 O THR A 12 -2.230 -12.220 2.658 1.00 12.33 O ATOM 194 CB THR A 12 -0.651 -11.237 5.285 1.00 10.85 C ATOM 195 OG1 THR A 12 -0.785 -11.234 6.677 1.00 10.91 O ATOM 196 CG2 THR A 12 0.422 -10.310 4.869 1.00 9.63 C ATOM 0 H THR A 12 -3.225 -12.319 5.106 1.00 9.63 H new ATOM 0 HA THR A 12 -2.002 -9.724 4.734 1.00 9.85 H new ATOM 0 HB THR A 12 -0.413 -12.262 5.001 1.00 10.85 H new ATOM 0 HG1 THR A 12 -0.089 -11.799 7.074 1.00 10.91 H new ATOM 0 HG21 THR A 12 1.355 -10.591 5.358 1.00 9.63 H new ATOM 0 HG22 THR A 12 0.549 -10.362 3.788 1.00 9.63 H new ATOM 0 HG23 THR A 12 0.155 -9.293 5.154 1.00 9.63 H new ATOM 204 N ILE A 13 -1.580 -10.135 2.236 1.00 10.42 N ATOM 205 CA ILE A 13 -1.283 -10.332 0.869 1.00 11.84 C ATOM 206 C ILE A 13 0.136 -9.925 0.567 1.00 10.55 C ATOM 207 O ILE A 13 0.804 -9.248 1.346 1.00 11.92 O ATOM 208 CB ILE A 13 -2.256 -9.504 -0.051 1.00 14.86 C ATOM 209 CG1 ILE A 13 -2.547 -8.087 0.619 1.00 14.87 C ATOM 210 CG2 ILE A 13 -3.537 -10.323 -0.144 1.00 17.08 C ATOM 211 CD1 ILE A 13 -3.217 -7.132 -0.318 1.00 16.46 C ATOM 0 H ILE A 13 -1.526 -9.158 2.524 1.00 10.42 H new ATOM 0 HA ILE A 13 -1.412 -11.394 0.661 1.00 11.84 H new ATOM 0 HB ILE A 13 -1.832 -9.321 -1.038 1.00 14.86 H new ATOM 0 HG12 ILE A 13 -3.175 -8.228 1.499 1.00 14.87 H new ATOM 0 HG13 ILE A 13 -1.608 -7.653 0.964 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -4.258 -9.800 -0.772 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -3.315 -11.297 -0.579 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -3.956 -10.458 0.853 1.00 17.08 H new ATOM 0 HD11 ILE A 13 -3.391 -6.184 0.191 1.00 16.46 H new ATOM 0 HD12 ILE A 13 -2.579 -6.966 -1.186 1.00 16.46 H new ATOM 0 HD13 ILE A 13 -4.170 -7.549 -0.643 1.00 16.46 H new ATOM 223 N THR A 14 0.791 -10.465 -0.539 1.00 9.39 N ATOM 224 CA THR A 14 2.244 -10.338 -0.751 1.00 9.63 C ATOM 225 C THR A 14 2.429 -9.735 -2.102 1.00 11.20 C ATOM 226 O THR A 14 1.881 -10.185 -3.143 1.00 11.63 O ATOM 227 CB THR A 14 3.031 -11.693 -0.843 1.00 10.38 C ATOM 228 OG1 THR A 14 2.737 -12.436 0.318 1.00 16.30 O ATOM 229 CG2 THR A 14 4.509 -11.452 -0.815 1.00 11.66 C ATOM 0 H THR A 14 0.312 -10.983 -1.275 1.00 9.39 H new ATOM 0 HA THR A 14 2.618 -9.772 0.102 1.00 9.63 H new ATOM 0 HB THR A 14 2.748 -12.201 -1.765 1.00 10.38 H new ATOM 0 HG1 THR A 14 3.237 -12.069 1.077 1.00 16.30 H new ATOM 0 HG21 THR A 14 5.034 -12.405 -0.880 1.00 11.66 H new ATOM 0 HG22 THR A 14 4.791 -10.824 -1.660 1.00 11.66 H new ATOM 0 HG23 THR A 14 4.779 -10.952 0.115 1.00 11.66 H new ATOM 237 N LEU A 15 3.178 -8.653 -2.214 1.00 8.29 N ATOM 238 CA LEU A 15 3.241 -7.737 -3.301 1.00 9.03 C ATOM 239 C LEU A 15 4.693 -7.604 -3.753 1.00 8.59 C ATOM 240 O LEU A 15 5.513 -7.094 -2.993 1.00 7.79 O ATOM 241 CB LEU A 15 2.785 -6.349 -2.811 1.00 11.08 C ATOM 242 CG LEU A 15 1.385 -6.267 -2.300 1.00 15.79 C ATOM 243 CD1 LEU A 15 1.129 -4.797 -1.945 1.00 15.88 C ATOM 244 CD2 LEU A 15 0.297 -6.671 -3.233 1.00 15.27 C ATOM 0 H LEU A 15 3.814 -8.382 -1.464 1.00 8.29 H new ATOM 0 HA LEU A 15 2.609 -8.093 -4.114 1.00 9.03 H new ATOM 0 HB2 LEU A 15 3.460 -6.025 -2.019 1.00 11.08 H new ATOM 0 HB3 LEU A 15 2.894 -5.641 -3.633 1.00 11.08 H new ATOM 0 HG LEU A 15 1.340 -6.976 -1.473 1.00 15.79 H new ATOM 0 HD11 LEU A 15 0.113 -4.686 -1.565 1.00 15.88 H new ATOM 0 HD12 LEU A 15 1.839 -4.478 -1.182 1.00 15.88 H new ATOM 0 HD13 LEU A 15 1.253 -4.181 -2.836 1.00 15.88 H new ATOM 0 HD21 LEU A 15 -0.667 -6.564 -2.736 1.00 15.27 H new ATOM 0 HD22 LEU A 15 0.322 -6.035 -4.118 1.00 15.27 H new ATOM 0 HD23 LEU A 15 0.439 -7.710 -3.529 1.00 15.27 H new ATOM 256 N GLU A 16 5.043 -8.052 -5.036 1.00 11.04 N ATOM 257 CA GLU A 16 6.412 -8.046 -5.573 1.00 11.50 C ATOM 258 C GLU A 16 6.705 -6.664 -6.148 1.00 10.13 C ATOM 259 O GLU A 16 6.096 -6.185 -7.061 1.00 9.83 O ATOM 260 CB GLU A 16 6.438 -9.148 -6.644 1.00 17.22 C ATOM 261 CG GLU A 16 7.812 -9.302 -7.391 1.00 23.33 C ATOM 262 CD GLU A 16 7.833 -10.588 -8.276 1.00 26.99 C ATOM 263 OE1 GLU A 16 8.055 -11.710 -7.775 1.00 28.90 O ATOM 264 OE2 GLU A 16 7.759 -10.504 -9.521 1.00 28.86 O ATOM 0 H GLU A 16 4.356 -8.419 -5.695 1.00 11.04 H new ATOM 0 HA GLU A 16 7.177 -8.242 -4.822 1.00 11.50 H new ATOM 0 HB2 GLU A 16 6.186 -10.099 -6.174 1.00 17.22 H new ATOM 0 HB3 GLU A 16 5.661 -8.940 -7.379 1.00 17.22 H new ATOM 0 HG2 GLU A 16 7.990 -8.426 -8.014 1.00 23.33 H new ATOM 0 HG3 GLU A 16 8.622 -9.345 -6.663 1.00 23.33 H new ATOM 271 N VAL A 17 7.770 -6.039 -5.654 1.00 8.99 N ATOM 272 CA VAL A 17 8.091 -4.628 -5.843 1.00 8.85 C ATOM 273 C VAL A 17 9.572 -4.463 -5.834 1.00 8.04 C ATOM 274 O VAL A 17 10.313 -5.416 -5.547 1.00 8.99 O ATOM 275 CB VAL A 17 7.441 -3.664 -4.780 1.00 9.78 C ATOM 276 CG1 VAL A 17 5.923 -3.434 -5.180 1.00 12.05 C ATOM 277 CG2 VAL A 17 7.636 -4.156 -3.293 1.00 10.54 C ATOM 0 H VAL A 17 8.464 -6.524 -5.085 1.00 8.99 H new ATOM 0 HA VAL A 17 7.663 -4.339 -6.803 1.00 8.85 H new ATOM 0 HB VAL A 17 7.959 -2.705 -4.799 1.00 9.78 H new ATOM 0 HG11 VAL A 17 5.453 -2.768 -4.456 1.00 12.05 H new ATOM 0 HG12 VAL A 17 5.872 -2.985 -6.172 1.00 12.05 H new ATOM 0 HG13 VAL A 17 5.400 -4.390 -5.187 1.00 12.05 H new ATOM 0 HG21 VAL A 17 7.165 -3.448 -2.611 1.00 10.54 H new ATOM 0 HG22 VAL A 17 7.177 -5.137 -3.171 1.00 10.54 H new ATOM 0 HG23 VAL A 17 8.701 -4.223 -3.069 1.00 10.54 H new ATOM 287 N GLU A 18 9.996 -3.239 -6.047 1.00 7.29 N ATOM 288 CA GLU A 18 11.369 -2.864 -5.819 1.00 7.08 C ATOM 289 C GLU A 18 11.414 -1.542 -5.080 1.00 6.45 C ATOM 290 O GLU A 18 10.390 -0.888 -5.098 1.00 5.28 O ATOM 291 CB GLU A 18 12.221 -2.959 -7.162 1.00 10.28 C ATOM 292 CG GLU A 18 12.878 -4.395 -7.438 1.00 12.65 C ATOM 293 CD GLU A 18 14.052 -4.711 -6.580 1.00 14.15 C ATOM 294 OE1 GLU A 18 15.040 -3.911 -6.661 1.00 18.17 O ATOM 295 OE2 GLU A 18 14.086 -5.734 -5.882 1.00 14.33 O ATOM 0 H GLU A 18 9.402 -2.480 -6.381 1.00 7.29 H new ATOM 0 HA GLU A 18 11.868 -3.574 -5.159 1.00 7.08 H new ATOM 0 HB2 GLU A 18 11.578 -2.701 -8.003 1.00 10.28 H new ATOM 0 HB3 GLU A 18 13.014 -2.212 -7.127 1.00 10.28 H new ATOM 0 HG2 GLU A 18 12.118 -5.163 -7.290 1.00 12.65 H new ATOM 0 HG3 GLU A 18 13.183 -4.446 -8.483 1.00 12.65 H new ATOM 302 N PRO A 19 12.501 -1.121 -4.483 1.00 7.24 N ATOM 303 CA PRO A 19 12.698 0.204 -3.785 1.00 7.07 C ATOM 304 C PRO A 19 12.144 1.347 -4.577 1.00 6.65 C ATOM 305 O PRO A 19 11.644 2.333 -3.986 1.00 6.37 O ATOM 306 CB PRO A 19 14.129 0.232 -3.544 1.00 7.61 C ATOM 307 CG PRO A 19 14.414 -1.228 -3.046 1.00 8.16 C ATOM 308 CD PRO A 19 13.668 -2.043 -4.182 1.00 7.49 C ATOM 0 HA PRO A 19 12.148 0.311 -2.850 1.00 7.07 H new ATOM 0 HB2 PRO A 19 14.689 0.469 -4.449 1.00 7.61 H new ATOM 0 HB3 PRO A 19 14.401 0.977 -2.796 1.00 7.61 H new ATOM 0 HG2 PRO A 19 15.479 -1.454 -2.999 1.00 8.16 H new ATOM 0 HG3 PRO A 19 14.004 -1.420 -2.055 1.00 8.16 H new ATOM 0 HD2 PRO A 19 14.300 -2.206 -5.055 1.00 7.49 H new ATOM 0 HD3 PRO A 19 13.340 -3.024 -3.838 1.00 7.49 H new ATOM 316 N SER A 20 12.205 1.364 -5.901 1.00 6.80 N ATOM 317 CA SER A 20 11.851 2.473 -6.797 1.00 6.28 C ATOM 318 C SER A 20 10.358 2.471 -7.141 1.00 8.45 C ATOM 319 O SER A 20 9.910 3.317 -7.890 1.00 7.26 O ATOM 320 CB SER A 20 12.627 2.346 -8.099 1.00 8.57 C ATOM 321 OG SER A 20 12.557 1.073 -8.723 1.00 11.13 O ATOM 0 H SER A 20 12.525 0.548 -6.422 1.00 6.80 H new ATOM 0 HA SER A 20 12.097 3.399 -6.278 1.00 6.28 H new ATOM 0 HB2 SER A 20 12.258 3.096 -8.798 1.00 8.57 H new ATOM 0 HB3 SER A 20 13.674 2.580 -7.904 1.00 8.57 H new ATOM 0 HG SER A 20 13.082 1.085 -9.551 1.00 11.13 H new ATOM 327 N ASP A 21 9.537 1.499 -6.729 1.00 7.50 N ATOM 328 CA ASP A 21 8.113 1.501 -6.984 1.00 7.70 C ATOM 329 C ASP A 21 7.433 2.546 -6.093 1.00 7.08 C ATOM 330 O ASP A 21 7.786 2.792 -4.966 1.00 8.11 O ATOM 331 CB ASP A 21 7.521 0.091 -6.636 1.00 11.00 C ATOM 332 CG ASP A 21 7.695 -0.833 -7.825 1.00 15.32 C ATOM 333 OD1 ASP A 21 8.697 -1.471 -7.961 1.00 18.03 O ATOM 334 OD2 ASP A 21 6.805 -0.800 -8.731 1.00 14.36 O ATOM 0 H ASP A 21 9.857 0.685 -6.204 1.00 7.50 H new ATOM 0 HA ASP A 21 7.938 1.735 -8.034 1.00 7.70 H new ATOM 0 HB2 ASP A 21 8.026 -0.322 -5.763 1.00 11.00 H new ATOM 0 HB3 ASP A 21 6.465 0.180 -6.382 1.00 11.00 H new ATOM 339 N THR A 22 6.335 3.256 -6.681 1.00 5.37 N ATOM 340 CA THR A 22 5.521 4.253 -6.054 1.00 6.01 C ATOM 341 C THR A 22 4.363 3.580 -5.402 1.00 8.01 C ATOM 342 O THR A 22 3.931 2.502 -5.838 1.00 8.11 O ATOM 343 CB THR A 22 4.949 5.394 -6.947 1.00 8.92 C ATOM 344 OG1 THR A 22 4.203 4.944 -8.059 1.00 10.22 O ATOM 345 CG2 THR A 22 6.113 6.294 -7.373 1.00 9.65 C ATOM 0 H THR A 22 6.049 3.082 -7.644 1.00 5.37 H new ATOM 0 HA THR A 22 6.209 4.749 -5.369 1.00 6.01 H new ATOM 0 HB THR A 22 4.226 5.953 -6.353 1.00 8.92 H new ATOM 0 HG1 THR A 22 3.877 5.715 -8.568 1.00 10.22 H new ATOM 0 HG21 THR A 22 5.737 7.102 -8.000 1.00 9.65 H new ATOM 0 HG22 THR A 22 6.591 6.714 -6.488 1.00 9.65 H new ATOM 0 HG23 THR A 22 6.840 5.707 -7.934 1.00 9.65 H new ATOM 353 N ILE A 23 3.756 4.154 -4.329 1.00 8.32 N ATOM 354 CA ILE A 23 2.587 3.552 -3.635 1.00 9.92 C ATOM 355 C ILE A 23 1.335 3.403 -4.506 1.00 10.01 C ATOM 356 O ILE A 23 0.449 2.560 -4.339 1.00 8.71 O ATOM 357 CB ILE A 23 2.191 4.284 -2.371 1.00 10.78 C ATOM 358 CG1 ILE A 23 3.422 4.574 -1.475 1.00 11.38 C ATOM 359 CG2 ILE A 23 1.124 3.504 -1.513 1.00 10.90 C ATOM 360 CD1 ILE A 23 4.273 3.431 -0.983 1.00 12.30 C ATOM 0 H ILE A 23 4.061 5.039 -3.924 1.00 8.32 H new ATOM 0 HA ILE A 23 2.955 2.557 -3.384 1.00 9.92 H new ATOM 0 HB ILE A 23 1.744 5.218 -2.710 1.00 10.78 H new ATOM 0 HG12 ILE A 23 4.074 5.252 -2.026 1.00 11.38 H new ATOM 0 HG13 ILE A 23 3.067 5.116 -0.599 1.00 11.38 H new ATOM 0 HG21 ILE A 23 0.882 4.081 -0.621 1.00 10.90 H new ATOM 0 HG22 ILE A 23 0.221 3.354 -2.104 1.00 10.90 H new ATOM 0 HG23 ILE A 23 1.530 2.536 -1.220 1.00 10.90 H new ATOM 0 HD11 ILE A 23 5.087 3.820 -0.372 1.00 12.30 H new ATOM 0 HD12 ILE A 23 3.663 2.754 -0.386 1.00 12.30 H new ATOM 0 HD13 ILE A 23 4.685 2.891 -1.835 1.00 12.30 H new ATOM 372 N GLU A 24 1.196 4.263 -5.470 1.00 9.54 N ATOM 373 CA GLU A 24 0.186 4.125 -6.587 1.00 11.81 C ATOM 374 C GLU A 24 0.277 2.770 -7.325 1.00 11.14 C ATOM 375 O GLU A 24 -0.756 2.155 -7.603 1.00 10.62 O ATOM 376 CB GLU A 24 0.383 5.133 -7.657 1.00 19.24 C ATOM 377 CG GLU A 24 -0.750 5.249 -8.678 1.00 27.76 C ATOM 378 CD GLU A 24 -0.530 6.354 -9.677 1.00 32.92 C ATOM 379 OE1 GLU A 24 0.412 7.182 -9.514 1.00 34.80 O ATOM 380 OE2 GLU A 24 -1.350 6.437 -10.638 1.00 36.51 O ATOM 0 H GLU A 24 1.766 5.105 -5.544 1.00 9.54 H new ATOM 0 HA GLU A 24 -0.769 4.243 -6.075 1.00 11.81 H new ATOM 0 HB2 GLU A 24 0.527 6.107 -7.190 1.00 19.24 H new ATOM 0 HB3 GLU A 24 1.304 4.895 -8.189 1.00 19.24 H new ATOM 0 HG2 GLU A 24 -0.852 4.302 -9.208 1.00 27.76 H new ATOM 0 HG3 GLU A 24 -1.689 5.423 -8.153 1.00 27.76 H new ATOM 387 N ASN A 25 1.494 2.219 -7.511 1.00 9.43 N ATOM 388 CA ASN A 25 1.742 0.914 -8.117 1.00 10.96 C ATOM 389 C ASN A 25 1.692 -0.167 -7.084 1.00 9.68 C ATOM 390 O ASN A 25 1.253 -1.296 -7.347 1.00 9.33 O ATOM 391 CB ASN A 25 3.095 0.916 -8.862 1.00 16.78 C ATOM 392 CG ASN A 25 3.169 -0.297 -9.802 1.00 22.31 C ATOM 393 OD1 ASN A 25 2.297 -0.704 -10.550 1.00 25.66 O ATOM 394 ND2 ASN A 25 4.361 -0.912 -9.876 1.00 24.70 N ATOM 0 H ASN A 25 2.353 2.693 -7.231 1.00 9.43 H new ATOM 0 HA ASN A 25 0.956 0.712 -8.845 1.00 10.96 H new ATOM 0 HB2 ASN A 25 3.206 1.838 -9.433 1.00 16.78 H new ATOM 0 HB3 ASN A 25 3.916 0.884 -8.146 1.00 16.78 H new ATOM 0 HD21 ASN A 25 4.500 -1.678 -10.535 1.00 24.70 H new ATOM 0 HD22 ASN A 25 5.128 -0.613 -9.273 1.00 24.70 H new ATOM 401 N VAL A 26 1.838 0.198 -5.804 1.00 6.52 N ATOM 402 CA VAL A 26 1.468 -0.742 -4.677 1.00 5.53 C ATOM 403 C VAL A 26 -0.050 -0.949 -4.665 1.00 4.42 C ATOM 404 O VAL A 26 -0.480 -2.091 -4.694 1.00 3.40 O ATOM 405 CB VAL A 26 1.957 -0.312 -3.274 1.00 3.86 C ATOM 406 CG1 VAL A 26 1.516 -1.232 -2.169 1.00 7.25 C ATOM 407 CG2 VAL A 26 3.497 -0.231 -3.367 1.00 8.12 C ATOM 0 H VAL A 26 2.197 1.104 -5.503 1.00 6.52 H new ATOM 0 HA VAL A 26 1.993 -1.674 -4.885 1.00 5.53 H new ATOM 0 HB VAL A 26 1.513 0.647 -3.008 1.00 3.86 H new ATOM 0 HG11 VAL A 26 1.897 -0.865 -1.216 1.00 7.25 H new ATOM 0 HG12 VAL A 26 0.427 -1.265 -2.136 1.00 7.25 H new ATOM 0 HG13 VAL A 26 1.904 -2.234 -2.353 1.00 7.25 H new ATOM 0 HG21 VAL A 26 3.904 0.070 -2.402 1.00 8.12 H new ATOM 0 HG22 VAL A 26 3.897 -1.207 -3.641 1.00 8.12 H new ATOM 0 HG23 VAL A 26 3.778 0.502 -4.124 1.00 8.12 H new ATOM 417 N LYS A 27 -0.862 0.125 -4.861 1.00 2.64 N ATOM 418 CA LYS A 27 -2.303 -0.062 -4.911 1.00 4.14 C ATOM 419 C LYS A 27 -2.848 -0.688 -6.227 1.00 5.58 C ATOM 420 O LYS A 27 -3.948 -1.236 -6.251 1.00 4.11 O ATOM 421 CB LYS A 27 -2.957 1.302 -4.590 1.00 3.97 C ATOM 422 CG LYS A 27 -2.605 1.793 -3.159 1.00 7.45 C ATOM 423 CD LYS A 27 -3.342 3.067 -2.643 1.00 9.02 C ATOM 424 CE LYS A 27 -2.812 4.369 -3.169 1.00 12.90 C ATOM 425 NZ LYS A 27 -3.714 5.433 -2.871 1.00 15.47 N ATOM 0 H LYS A 27 -0.542 1.086 -4.981 1.00 2.64 H new ATOM 0 HA LYS A 27 -2.572 -0.812 -4.167 1.00 4.14 H new ATOM 0 HB2 LYS A 27 -2.628 2.043 -5.319 1.00 3.97 H new ATOM 0 HB3 LYS A 27 -4.039 1.217 -4.688 1.00 3.97 H new ATOM 0 HG2 LYS A 27 -2.808 0.979 -2.463 1.00 7.45 H new ATOM 0 HG3 LYS A 27 -1.533 1.984 -3.121 1.00 7.45 H new ATOM 0 HD2 LYS A 27 -4.397 2.989 -2.907 1.00 9.02 H new ATOM 0 HD3 LYS A 27 -3.286 3.084 -1.555 1.00 9.02 H new ATOM 0 HE2 LYS A 27 -1.837 4.576 -2.727 1.00 12.90 H new ATOM 0 HE3 LYS A 27 -2.666 4.300 -4.247 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 -3.273 6.342 -3.119 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 -4.589 5.311 -3.420 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 -3.939 5.423 -1.856 1.00 15.47 H new ATOM 439 N ALA A 28 -2.067 -0.664 -7.305 1.00 6.61 N ATOM 440 CA ALA A 28 -2.432 -1.536 -8.437 1.00 7.74 C ATOM 441 C ALA A 28 -2.369 -3.017 -8.204 1.00 9.17 C ATOM 442 O ALA A 28 -3.276 -3.750 -8.562 1.00 11.45 O ATOM 443 CB ALA A 28 -1.483 -1.207 -9.592 1.00 7.68 C ATOM 0 H ALA A 28 -1.230 -0.094 -7.426 1.00 6.61 H new ATOM 0 HA ALA A 28 -3.484 -1.327 -8.632 1.00 7.74 H new ATOM 0 HB1 ALA A 28 -1.723 -1.834 -10.450 1.00 7.68 H new ATOM 0 HB2 ALA A 28 -1.594 -0.158 -9.867 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -0.455 -1.394 -9.282 1.00 7.68 H new ATOM 449 N LYS A 29 -1.383 -3.468 -7.520 1.00 8.96 N ATOM 450 CA LYS A 29 -1.150 -4.819 -7.133 1.00 7.90 C ATOM 451 C LYS A 29 -2.131 -5.391 -6.244 1.00 6.92 C ATOM 452 O LYS A 29 -2.599 -6.485 -6.311 1.00 6.87 O ATOM 453 CB LYS A 29 0.327 -4.984 -6.674 1.00 10.28 C ATOM 454 CG LYS A 29 1.355 -4.679 -7.726 1.00 14.94 C ATOM 455 CD LYS A 29 2.777 -4.757 -7.176 1.00 19.69 C ATOM 456 CE LYS A 29 3.771 -4.056 -8.071 1.00 22.63 C ATOM 457 NZ LYS A 29 3.783 -4.560 -9.451 1.00 24.98 N ATOM 0 H LYS A 29 -0.648 -2.846 -7.183 1.00 8.96 H new ATOM 0 HA LYS A 29 -1.297 -5.436 -8.019 1.00 7.90 H new ATOM 0 HB2 LYS A 29 0.501 -4.333 -5.818 1.00 10.28 H new ATOM 0 HB3 LYS A 29 0.473 -6.008 -6.330 1.00 10.28 H new ATOM 0 HG2 LYS A 29 1.247 -5.381 -8.553 1.00 14.94 H new ATOM 0 HG3 LYS A 29 1.176 -3.682 -8.129 1.00 14.94 H new ATOM 0 HD2 LYS A 29 2.806 -4.310 -6.182 1.00 19.69 H new ATOM 0 HD3 LYS A 29 3.065 -5.802 -7.064 1.00 19.69 H new ATOM 0 HE2 LYS A 29 3.545 -2.990 -8.085 1.00 22.63 H new ATOM 0 HE3 LYS A 29 4.769 -4.164 -7.646 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 4.555 -4.106 -9.980 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 3.927 -5.590 -9.443 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 2.875 -4.341 -9.908 1.00 24.98 H new ATOM 471 N ILE A 30 -2.547 -4.570 -5.207 1.00 4.57 N ATOM 472 CA ILE A 30 -3.643 -4.802 -4.265 1.00 5.58 C ATOM 473 C ILE A 30 -5.003 -4.848 -4.963 1.00 7.26 C ATOM 474 O ILE A 30 -5.892 -5.637 -4.678 1.00 9.46 O ATOM 475 CB ILE A 30 -3.613 -3.749 -3.118 1.00 5.36 C ATOM 476 CG1 ILE A 30 -2.251 -3.921 -2.400 1.00 2.94 C ATOM 477 CG2 ILE A 30 -4.734 -3.993 -2.061 1.00 2.78 C ATOM 478 CD1 ILE A 30 -1.953 -2.799 -1.427 1.00 2.00 C ATOM 0 H ILE A 30 -2.077 -3.684 -5.023 1.00 4.57 H new ATOM 0 HA ILE A 30 -3.495 -5.786 -3.820 1.00 5.58 H new ATOM 0 HB ILE A 30 -3.762 -2.757 -3.543 1.00 5.36 H new ATOM 0 HG12 ILE A 30 -2.245 -4.871 -1.865 1.00 2.94 H new ATOM 0 HG13 ILE A 30 -1.457 -3.970 -3.145 1.00 2.94 H new ATOM 0 HG21 ILE A 30 -4.671 -3.233 -1.282 1.00 2.78 H new ATOM 0 HG22 ILE A 30 -5.709 -3.937 -2.545 1.00 2.78 H new ATOM 0 HG23 ILE A 30 -4.606 -4.980 -1.616 1.00 2.78 H new ATOM 0 HD11 ILE A 30 -0.986 -2.974 -0.955 1.00 2.00 H new ATOM 0 HD12 ILE A 30 -1.929 -1.850 -1.962 1.00 2.00 H new ATOM 0 HD13 ILE A 30 -2.729 -2.764 -0.663 1.00 2.00 H new ATOM 490 N GLN A 31 -5.248 -3.999 -6.002 1.00 7.06 N ATOM 491 CA GLN A 31 -6.491 -3.930 -6.827 1.00 8.67 C ATOM 492 C GLN A 31 -6.653 -5.203 -7.660 1.00 10.90 C ATOM 493 O GLN A 31 -7.715 -5.835 -7.636 1.00 9.63 O ATOM 494 CB GLN A 31 -6.706 -2.650 -7.731 1.00 9.12 C ATOM 495 CG GLN A 31 -8.082 -2.523 -8.362 1.00 10.76 C ATOM 496 CD GLN A 31 -8.315 -1.346 -9.249 1.00 13.78 C ATOM 497 OE1 GLN A 31 -9.295 -0.552 -8.942 1.00 14.48 O ATOM 498 NE2 GLN A 31 -7.564 -1.263 -10.349 1.00 14.76 N ATOM 0 H GLN A 31 -4.554 -3.314 -6.301 1.00 7.06 H new ATOM 0 HA GLN A 31 -7.277 -3.838 -6.077 1.00 8.67 H new ATOM 0 HB2 GLN A 31 -6.519 -1.763 -7.126 1.00 9.12 H new ATOM 0 HB3 GLN A 31 -5.960 -2.657 -8.525 1.00 9.12 H new ATOM 0 HG2 GLN A 31 -8.274 -3.426 -8.941 1.00 10.76 H new ATOM 0 HG3 GLN A 31 -8.821 -2.495 -7.561 1.00 10.76 H new ATOM 0 HE21 GLN A 31 -6.813 -1.935 -10.505 1.00 14.76 H new ATOM 0 HE22 GLN A 31 -7.741 -0.528 -11.033 1.00 14.76 H new ATOM 507 N ASP A 32 -5.575 -5.677 -8.275 1.00 10.93 N ATOM 508 CA ASP A 32 -5.470 -6.929 -8.915 1.00 14.01 C ATOM 509 C ASP A 32 -5.769 -8.129 -7.987 1.00 14.04 C ATOM 510 O ASP A 32 -6.428 -9.100 -8.303 1.00 13.39 O ATOM 511 CB ASP A 32 -4.051 -7.165 -9.419 1.00 18.01 C ATOM 512 CG ASP A 32 -3.806 -6.254 -10.605 1.00 24.33 C ATOM 513 OD1 ASP A 32 -4.716 -5.561 -11.070 1.00 25.17 O ATOM 514 OD2 ASP A 32 -2.679 -6.251 -11.164 1.00 26.29 O ATOM 0 H ASP A 32 -4.709 -5.141 -8.328 1.00 10.93 H new ATOM 0 HA ASP A 32 -6.206 -6.881 -9.718 1.00 14.01 H new ATOM 0 HB2 ASP A 32 -3.329 -6.961 -8.628 1.00 18.01 H new ATOM 0 HB3 ASP A 32 -3.920 -8.208 -9.708 1.00 18.01 H new ATOM 519 N LYS A 33 -5.286 -8.116 -6.697 1.00 14.22 N ATOM 520 CA LYS A 33 -5.787 -9.106 -5.805 1.00 14.00 C ATOM 521 C LYS A 33 -7.244 -8.959 -5.313 1.00 12.37 C ATOM 522 O LYS A 33 -8.014 -9.912 -5.346 1.00 12.17 O ATOM 523 CB LYS A 33 -4.825 -9.089 -4.564 1.00 18.62 C ATOM 524 CG LYS A 33 -3.487 -9.766 -4.945 1.00 24.00 C ATOM 525 CD LYS A 33 -2.425 -9.861 -3.775 1.00 27.61 C ATOM 526 CE LYS A 33 -1.056 -10.494 -4.192 1.00 27.64 C ATOM 527 NZ LYS A 33 -1.143 -11.984 -4.396 1.00 30.06 N ATOM 0 H LYS A 33 -4.601 -7.463 -6.316 1.00 14.22 H new ATOM 0 HA LYS A 33 -5.812 -10.040 -6.367 1.00 14.00 H new ATOM 0 HB2 LYS A 33 -4.648 -8.063 -4.241 1.00 18.62 H new ATOM 0 HB3 LYS A 33 -5.285 -9.612 -3.726 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -3.697 -10.773 -5.307 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -3.043 -9.216 -5.774 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -2.244 -8.860 -3.383 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -2.850 -10.449 -2.962 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -0.709 -10.025 -5.113 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -0.312 -10.279 -3.425 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 -0.210 -12.352 -4.671 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -1.448 -12.438 -3.511 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -1.832 -12.192 -5.147 1.00 30.06 H new ATOM 541 N GLU A 34 -7.592 -7.727 -4.845 1.00 10.11 N ATOM 542 CA GLU A 34 -8.770 -7.436 -3.980 1.00 10.07 C ATOM 543 C GLU A 34 -9.970 -6.697 -4.615 1.00 9.32 C ATOM 544 O GLU A 34 -11.093 -6.756 -4.073 1.00 11.61 O ATOM 545 CB GLU A 34 -8.404 -6.637 -2.743 1.00 14.77 C ATOM 546 CG GLU A 34 -7.288 -7.287 -1.861 1.00 18.75 C ATOM 547 CD GLU A 34 -7.765 -8.623 -1.280 1.00 22.28 C ATOM 548 OE1 GLU A 34 -8.678 -8.550 -0.418 1.00 21.95 O ATOM 549 OE2 GLU A 34 -7.145 -9.714 -1.556 1.00 25.19 O ATOM 0 H GLU A 34 -7.049 -6.892 -5.064 1.00 10.11 H new ATOM 0 HA GLU A 34 -9.091 -8.454 -3.759 1.00 10.07 H new ATOM 0 HB2 GLU A 34 -8.075 -5.644 -3.051 1.00 14.77 H new ATOM 0 HB3 GLU A 34 -9.298 -6.502 -2.135 1.00 14.77 H new ATOM 0 HG2 GLU A 34 -6.391 -7.445 -2.459 1.00 18.75 H new ATOM 0 HG3 GLU A 34 -7.016 -6.609 -1.052 1.00 18.75 H new ATOM 556 N GLY A 35 -9.799 -6.061 -5.763 1.00 7.22 N ATOM 557 CA GLY A 35 -10.807 -5.319 -6.510 1.00 6.29 C ATOM 558 C GLY A 35 -11.042 -3.841 -6.041 1.00 6.93 C ATOM 559 O GLY A 35 -11.653 -2.939 -6.646 1.00 7.41 O ATOM 0 H GLY A 35 -8.892 -6.047 -6.230 1.00 7.22 H new ATOM 0 HA2 GLY A 35 -10.519 -5.307 -7.561 1.00 6.29 H new ATOM 0 HA3 GLY A 35 -11.752 -5.857 -6.444 1.00 6.29 H new ATOM 563 N ILE A 36 -10.464 -3.492 -4.874 1.00 5.86 N ATOM 564 CA ILE A 36 -10.727 -2.147 -4.280 1.00 6.07 C ATOM 565 C ILE A 36 -10.030 -1.019 -5.127 1.00 6.36 C ATOM 566 O ILE A 36 -8.848 -1.142 -5.398 1.00 6.18 O ATOM 567 CB ILE A 36 -10.171 -2.054 -2.825 1.00 7.47 C ATOM 568 CG1 ILE A 36 -10.519 -3.250 -1.904 1.00 8.52 C ATOM 569 CG2 ILE A 36 -10.559 -0.689 -2.240 1.00 7.36 C ATOM 570 CD1 ILE A 36 -9.494 -3.391 -0.779 1.00 9.49 C ATOM 0 H ILE A 36 -9.836 -4.088 -4.335 1.00 5.86 H new ATOM 0 HA ILE A 36 -11.808 -2.010 -4.276 1.00 6.07 H new ATOM 0 HB ILE A 36 -9.085 -2.129 -2.881 1.00 7.47 H new ATOM 0 HG12 ILE A 36 -11.513 -3.110 -1.480 1.00 8.52 H new ATOM 0 HG13 ILE A 36 -10.549 -4.168 -2.490 1.00 8.52 H new ATOM 0 HG21 ILE A 36 -10.178 -0.608 -1.222 1.00 7.36 H new ATOM 0 HG22 ILE A 36 -10.131 0.104 -2.853 1.00 7.36 H new ATOM 0 HG23 ILE A 36 -11.645 -0.593 -2.229 1.00 7.36 H new ATOM 0 HD11 ILE A 36 -9.762 -4.238 -0.147 1.00 9.49 H new ATOM 0 HD12 ILE A 36 -8.505 -3.555 -1.206 1.00 9.49 H new ATOM 0 HD13 ILE A 36 -9.484 -2.480 -0.180 1.00 9.49 H new ATOM 582 N PRO A 37 -10.689 0.092 -5.558 1.00 8.65 N ATOM 583 CA PRO A 37 -10.057 1.228 -6.180 1.00 9.18 C ATOM 584 C PRO A 37 -8.795 1.825 -5.428 1.00 9.85 C ATOM 585 O PRO A 37 -8.869 1.988 -4.219 1.00 8.51 O ATOM 586 CB PRO A 37 -11.211 2.308 -6.208 1.00 11.42 C ATOM 587 CG PRO A 37 -12.428 1.461 -6.281 1.00 9.27 C ATOM 588 CD PRO A 37 -12.096 0.290 -5.343 1.00 8.33 C ATOM 0 HA PRO A 37 -9.651 0.932 -7.147 1.00 9.18 H new ATOM 0 HB2 PRO A 37 -11.204 2.935 -5.317 1.00 11.42 H new ATOM 0 HB3 PRO A 37 -11.126 2.974 -7.067 1.00 11.42 H new ATOM 0 HG2 PRO A 37 -13.315 2.002 -5.952 1.00 9.27 H new ATOM 0 HG3 PRO A 37 -12.621 1.120 -7.298 1.00 9.27 H new ATOM 0 HD2 PRO A 37 -12.315 0.531 -4.303 1.00 8.33 H new ATOM 0 HD3 PRO A 37 -12.672 -0.602 -5.591 1.00 8.33 H new ATOM 596 N PRO A 38 -7.629 2.106 -6.059 1.00 8.71 N ATOM 597 CA PRO A 38 -6.525 2.911 -5.494 1.00 9.08 C ATOM 598 C PRO A 38 -7.032 4.281 -4.908 1.00 9.28 C ATOM 599 O PRO A 38 -6.395 4.651 -3.961 1.00 6.50 O ATOM 600 CB PRO A 38 -5.573 3.021 -6.688 1.00 10.31 C ATOM 601 CG PRO A 38 -5.733 1.709 -7.474 1.00 10.81 C ATOM 602 CD PRO A 38 -7.262 1.477 -7.303 1.00 12.00 C ATOM 0 HA PRO A 38 -6.033 2.473 -4.625 1.00 9.08 H new ATOM 0 HB2 PRO A 38 -5.822 3.882 -7.309 1.00 10.31 H new ATOM 0 HB3 PRO A 38 -4.543 3.155 -6.356 1.00 10.31 H new ATOM 0 HG2 PRO A 38 -5.441 1.811 -8.519 1.00 10.81 H new ATOM 0 HG3 PRO A 38 -5.139 0.897 -7.055 1.00 10.81 H new ATOM 0 HD2 PRO A 38 -7.817 1.909 -8.136 1.00 12.00 H new ATOM 0 HD3 PRO A 38 -7.494 0.412 -7.284 1.00 12.00 H new ATOM 610 N ASP A 39 -8.092 4.900 -5.417 1.00 11.20 N ATOM 611 CA ASP A 39 -8.869 5.989 -4.841 1.00 14.96 C ATOM 612 C ASP A 39 -9.356 5.721 -3.409 1.00 13.99 C ATOM 613 O ASP A 39 -9.398 6.648 -2.580 1.00 13.75 O ATOM 614 CB ASP A 39 -10.072 6.311 -5.765 1.00 24.16 C ATOM 615 CG ASP A 39 -11.094 7.267 -5.190 1.00 31.06 C ATOM 616 OD1 ASP A 39 -10.859 8.527 -5.152 1.00 35.55 O ATOM 617 OD2 ASP A 39 -12.233 6.815 -4.811 1.00 34.22 O ATOM 0 H ASP A 39 -8.462 4.626 -6.327 1.00 11.20 H new ATOM 0 HA ASP A 39 -8.199 6.845 -4.770 1.00 14.96 H new ATOM 0 HB2 ASP A 39 -9.691 6.730 -6.696 1.00 24.16 H new ATOM 0 HB3 ASP A 39 -10.575 5.377 -6.018 1.00 24.16 H new ATOM 622 N GLN A 40 -9.792 4.481 -3.103 1.00 11.60 N ATOM 623 CA GLN A 40 -10.333 4.149 -1.801 1.00 10.76 C ATOM 624 C GLN A 40 -9.331 3.437 -0.940 1.00 8.01 C ATOM 625 O GLN A 40 -9.534 3.370 0.252 1.00 8.96 O ATOM 626 CB GLN A 40 -11.534 3.174 -2.059 1.00 11.14 C ATOM 627 CG GLN A 40 -12.765 3.777 -2.706 1.00 14.85 C ATOM 628 CD GLN A 40 -13.936 2.831 -2.763 1.00 16.11 C ATOM 629 OE1 GLN A 40 -14.142 1.842 -2.039 1.00 20.52 O ATOM 630 NE2 GLN A 40 -14.777 3.087 -3.814 1.00 18.16 N ATOM 0 H GLN A 40 -9.772 3.699 -3.757 1.00 11.60 H new ATOM 0 HA GLN A 40 -10.624 5.064 -1.284 1.00 10.76 H new ATOM 0 HB2 GLN A 40 -11.182 2.358 -2.690 1.00 11.14 H new ATOM 0 HB3 GLN A 40 -11.829 2.736 -1.106 1.00 11.14 H new ATOM 0 HG2 GLN A 40 -13.056 4.670 -2.153 1.00 14.85 H new ATOM 0 HG3 GLN A 40 -12.515 4.095 -3.718 1.00 14.85 H new ATOM 0 HE21 GLN A 40 -14.614 3.897 -4.412 1.00 18.16 H new ATOM 0 HE22 GLN A 40 -15.566 2.468 -3.998 1.00 18.16 H new ATOM 639 N GLN A 41 -8.223 2.901 -1.500 1.00 6.52 N ATOM 640 CA GLN A 41 -7.081 2.397 -0.786 1.00 3.87 C ATOM 641 C GLN A 41 -6.155 3.406 -0.115 1.00 4.79 C ATOM 642 O GLN A 41 -5.698 4.369 -0.738 1.00 6.34 O ATOM 643 CB GLN A 41 -6.221 1.505 -1.690 1.00 4.20 C ATOM 644 CG GLN A 41 -6.919 0.252 -2.148 1.00 3.20 C ATOM 645 CD GLN A 41 -5.997 -0.455 -3.109 1.00 4.89 C ATOM 646 OE1 GLN A 41 -4.891 -0.764 -2.650 1.00 5.21 O ATOM 647 NE2 GLN A 41 -6.386 -0.663 -4.404 1.00 7.13 N ATOM 0 H GLN A 41 -8.119 2.815 -2.511 1.00 6.52 H new ATOM 0 HA GLN A 41 -7.554 1.852 0.031 1.00 3.87 H new ATOM 0 HB2 GLN A 41 -5.913 2.079 -2.564 1.00 4.20 H new ATOM 0 HB3 GLN A 41 -5.313 1.229 -1.154 1.00 4.20 H new ATOM 0 HG2 GLN A 41 -7.152 -0.389 -1.298 1.00 3.20 H new ATOM 0 HG3 GLN A 41 -7.865 0.495 -2.633 1.00 3.20 H new ATOM 0 HE21 GLN A 41 -7.317 -0.380 -4.708 1.00 7.13 H new ATOM 0 HE22 GLN A 41 -5.745 -1.101 -5.065 1.00 7.13 H new ATOM 656 N ARG A 42 -5.882 3.152 1.177 1.00 5.73 N ATOM 657 CA ARG A 42 -4.946 3.928 2.032 1.00 6.97 C ATOM 658 C ARG A 42 -4.050 3.002 2.781 1.00 7.15 C ATOM 659 O ARG A 42 -4.497 2.018 3.377 1.00 7.33 O ATOM 660 CB ARG A 42 -5.700 4.931 2.930 1.00 13.23 C ATOM 661 CG ARG A 42 -5.959 6.284 2.206 1.00 21.27 C ATOM 662 CD ARG A 42 -6.517 7.316 3.205 1.00 26.14 C ATOM 663 NE ARG A 42 -6.454 8.630 2.556 1.00 32.26 N ATOM 664 CZ ARG A 42 -6.714 9.834 3.097 1.00 34.32 C ATOM 665 NH1 ARG A 42 -7.175 10.001 4.327 1.00 35.30 N ATOM 666 NH2 ARG A 42 -6.608 10.942 2.375 1.00 36.39 N ATOM 0 H ARG A 42 -6.317 2.377 1.678 1.00 5.73 H new ATOM 0 HA ARG A 42 -4.304 4.541 1.399 1.00 6.97 H new ATOM 0 HB2 ARG A 42 -6.651 4.497 3.238 1.00 13.23 H new ATOM 0 HB3 ARG A 42 -5.123 5.110 3.837 1.00 13.23 H new ATOM 0 HG2 ARG A 42 -5.033 6.654 1.767 1.00 21.27 H new ATOM 0 HG3 ARG A 42 -6.664 6.139 1.388 1.00 21.27 H new ATOM 0 HD2 ARG A 42 -7.544 7.071 3.477 1.00 26.14 H new ATOM 0 HD3 ARG A 42 -5.934 7.314 4.126 1.00 26.14 H new ATOM 0 HE ARG A 42 -6.179 8.631 1.574 1.00 32.26 H new ATOM 0 HH11 ARG A 42 -7.352 9.190 4.920 1.00 35.30 H new ATOM 0 HH12 ARG A 42 -7.353 10.941 4.682 1.00 35.30 H new ATOM 0 HH21 ARG A 42 -6.326 10.888 1.396 1.00 36.39 H new ATOM 0 HH22 ARG A 42 -6.808 11.848 2.799 1.00 36.39 H new ATOM 680 N LEU A 43 -2.669 3.158 2.629 1.00 4.65 N ATOM 681 CA LEU A 43 -1.664 2.388 3.288 1.00 3.51 C ATOM 682 C LEU A 43 -1.125 3.208 4.434 1.00 5.56 C ATOM 683 O LEU A 43 -0.630 4.309 4.328 1.00 4.19 O ATOM 684 CB LEU A 43 -0.470 1.929 2.370 1.00 3.74 C ATOM 685 CG LEU A 43 -0.763 0.756 1.400 1.00 6.32 C ATOM 686 CD1 LEU A 43 -1.239 -0.539 1.995 1.00 9.55 C ATOM 687 CD2 LEU A 43 -1.719 1.172 0.238 1.00 6.41 C ATOM 0 H LEU A 43 -2.273 3.865 2.009 1.00 4.65 H new ATOM 0 HA LEU A 43 -2.143 1.467 3.620 1.00 3.51 H new ATOM 0 HB2 LEU A 43 -0.141 2.786 1.782 1.00 3.74 H new ATOM 0 HB3 LEU A 43 0.364 1.643 3.011 1.00 3.74 H new ATOM 0 HG LEU A 43 0.237 0.538 1.025 1.00 6.32 H new ATOM 0 HD11 LEU A 43 -1.403 -1.266 1.200 1.00 9.55 H new ATOM 0 HD12 LEU A 43 -0.487 -0.920 2.686 1.00 9.55 H new ATOM 0 HD13 LEU A 43 -2.173 -0.371 2.532 1.00 9.55 H new ATOM 0 HD21 LEU A 43 -1.893 0.316 -0.414 1.00 6.41 H new ATOM 0 HD22 LEU A 43 -2.668 1.512 0.652 1.00 6.41 H new ATOM 0 HD23 LEU A 43 -1.264 1.979 -0.337 1.00 6.41 H new ATOM 699 N ILE A 44 -1.176 2.627 5.607 1.00 4.58 N ATOM 700 CA ILE A 44 -0.510 3.141 6.803 1.00 5.55 C ATOM 701 C ILE A 44 0.811 2.310 7.002 1.00 5.46 C ATOM 702 O ILE A 44 0.791 1.100 6.978 1.00 6.04 O ATOM 703 CB ILE A 44 -1.496 3.100 7.914 1.00 6.80 C ATOM 704 CG1 ILE A 44 -2.469 4.298 7.721 1.00 10.31 C ATOM 705 CG2 ILE A 44 -0.800 3.093 9.270 1.00 7.39 C ATOM 706 CD1 ILE A 44 -3.480 4.416 8.878 1.00 13.90 C ATOM 0 H ILE A 44 -1.691 1.762 5.772 1.00 4.58 H new ATOM 0 HA ILE A 44 -0.190 4.181 6.739 1.00 5.55 H new ATOM 0 HB ILE A 44 -2.073 2.175 7.893 1.00 6.80 H new ATOM 0 HG12 ILE A 44 -1.895 5.222 7.646 1.00 10.31 H new ATOM 0 HG13 ILE A 44 -3.007 4.179 6.781 1.00 10.31 H new ATOM 0 HG21 ILE A 44 -1.548 3.063 10.063 1.00 7.39 H new ATOM 0 HG22 ILE A 44 -0.157 2.216 9.344 1.00 7.39 H new ATOM 0 HG23 ILE A 44 -0.197 3.995 9.374 1.00 7.39 H new ATOM 0 HD11 ILE A 44 -4.139 5.266 8.700 1.00 13.90 H new ATOM 0 HD12 ILE A 44 -4.073 3.503 8.937 1.00 13.90 H new ATOM 0 HD13 ILE A 44 -2.944 4.562 9.816 1.00 13.90 H new ATOM 718 N PHE A 45 1.956 3.022 7.123 1.00 6.75 N ATOM 719 CA PHE A 45 3.240 2.480 7.547 1.00 4.70 C ATOM 720 C PHE A 45 3.978 3.672 8.251 1.00 6.34 C ATOM 721 O PHE A 45 3.812 4.842 7.904 1.00 5.45 O ATOM 722 CB PHE A 45 4.057 2.026 6.307 1.00 5.51 C ATOM 723 CG PHE A 45 5.465 1.643 6.710 1.00 5.98 C ATOM 724 CD1 PHE A 45 5.692 0.388 7.326 1.00 6.86 C ATOM 725 CD2 PHE A 45 6.629 2.470 6.433 1.00 5.87 C ATOM 726 CE1 PHE A 45 6.937 0.036 7.841 1.00 6.68 C ATOM 727 CE2 PHE A 45 7.889 2.056 6.953 1.00 6.64 C ATOM 728 CZ PHE A 45 8.070 0.841 7.571 1.00 6.84 C ATOM 0 H PHE A 45 1.998 4.020 6.918 1.00 6.75 H new ATOM 0 HA PHE A 45 3.122 1.619 8.204 1.00 4.70 H new ATOM 0 HB2 PHE A 45 3.565 1.178 5.831 1.00 5.51 H new ATOM 0 HB3 PHE A 45 4.089 2.830 5.571 1.00 5.51 H new ATOM 0 HD1 PHE A 45 4.876 -0.316 7.398 1.00 6.86 H new ATOM 0 HD2 PHE A 45 6.540 3.374 5.849 1.00 5.87 H new ATOM 0 HE1 PHE A 45 7.038 -0.852 8.447 1.00 6.68 H new ATOM 0 HE2 PHE A 45 8.734 2.722 6.858 1.00 6.64 H new ATOM 0 HZ PHE A 45 9.059 0.507 7.846 1.00 6.84 H new ATOM 738 N ALA A 46 4.736 3.402 9.321 1.00 6.53 N ATOM 739 CA ALA A 46 5.349 4.390 10.199 1.00 7.15 C ATOM 740 C ALA A 46 4.433 5.428 10.847 1.00 9.00 C ATOM 741 O ALA A 46 4.771 6.607 11.005 1.00 11.15 O ATOM 742 CB ALA A 46 6.566 4.992 9.442 1.00 8.99 C ATOM 0 H ALA A 46 4.944 2.445 9.606 1.00 6.53 H new ATOM 0 HA ALA A 46 5.670 3.865 11.099 1.00 7.15 H new ATOM 0 HB1 ALA A 46 7.052 5.738 10.070 1.00 8.99 H new ATOM 0 HB2 ALA A 46 7.276 4.199 9.205 1.00 8.99 H new ATOM 0 HB3 ALA A 46 6.225 5.461 8.519 1.00 8.99 H new ATOM 748 N GLY A 47 3.217 4.985 11.248 1.00 9.35 N ATOM 749 CA GLY A 47 2.215 5.656 12.108 1.00 11.68 C ATOM 750 C GLY A 47 1.513 6.747 11.388 1.00 11.14 C ATOM 751 O GLY A 47 0.911 7.677 12.008 1.00 13.93 O ATOM 0 H GLY A 47 2.884 4.068 10.951 1.00 9.35 H new ATOM 0 HA2 GLY A 47 1.487 4.924 12.457 1.00 11.68 H new ATOM 0 HA3 GLY A 47 2.708 6.062 12.992 1.00 11.68 H new ATOM 755 N LYS A 48 1.651 6.720 10.037 1.00 10.47 N ATOM 756 CA LYS A 48 1.210 7.754 9.098 1.00 8.82 C ATOM 757 C LYS A 48 0.692 7.141 7.834 1.00 7.68 C ATOM 758 O LYS A 48 0.997 5.964 7.554 1.00 6.47 O ATOM 759 CB LYS A 48 2.410 8.730 8.828 1.00 9.74 C ATOM 760 CG LYS A 48 3.681 8.243 8.128 1.00 14.14 C ATOM 761 CD LYS A 48 4.672 9.367 7.881 1.00 16.32 C ATOM 762 CE LYS A 48 6.022 8.769 7.383 1.00 20.04 C ATOM 763 NZ LYS A 48 6.998 9.930 7.541 1.00 23.92 N ATOM 0 H LYS A 48 2.095 5.934 9.562 1.00 10.47 H new ATOM 0 HA LYS A 48 0.384 8.321 9.528 1.00 8.82 H new ATOM 0 HB2 LYS A 48 2.020 9.560 8.239 1.00 9.74 H new ATOM 0 HB3 LYS A 48 2.713 9.138 9.792 1.00 9.74 H new ATOM 0 HG2 LYS A 48 4.154 7.472 8.735 1.00 14.14 H new ATOM 0 HG3 LYS A 48 3.415 7.781 7.177 1.00 14.14 H new ATOM 0 HD2 LYS A 48 4.274 10.061 7.140 1.00 16.32 H new ATOM 0 HD3 LYS A 48 4.830 9.935 8.798 1.00 16.32 H new ATOM 0 HE2 LYS A 48 6.323 7.906 7.977 1.00 20.04 H new ATOM 0 HE3 LYS A 48 5.957 8.436 6.347 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 7.945 9.632 7.231 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 6.680 10.732 6.960 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 7.035 10.219 8.539 1.00 23.92 H new ATOM 777 N GLN A 49 -0.036 7.904 7.000 1.00 8.89 N ATOM 778 CA GLN A 49 -0.585 7.545 5.723 1.00 7.18 C ATOM 779 C GLN A 49 0.365 7.829 4.614 1.00 8.23 C ATOM 780 O GLN A 49 0.854 9.007 4.507 1.00 9.70 O ATOM 781 CB GLN A 49 -1.938 8.245 5.423 1.00 11.67 C ATOM 782 CG GLN A 49 -3.043 8.048 6.519 1.00 15.82 C ATOM 783 CD GLN A 49 -2.906 8.992 7.673 1.00 20.21 C ATOM 784 OE1 GLN A 49 -2.830 8.597 8.867 1.00 23.23 O ATOM 785 NE2 GLN A 49 -2.856 10.314 7.401 1.00 20.67 N ATOM 0 H GLN A 49 -0.263 8.868 7.243 1.00 8.89 H new ATOM 0 HA GLN A 49 -0.765 6.472 5.782 1.00 7.18 H new ATOM 0 HB2 GLN A 49 -1.758 9.313 5.298 1.00 11.67 H new ATOM 0 HB3 GLN A 49 -2.320 7.873 4.472 1.00 11.67 H new ATOM 0 HG2 GLN A 49 -4.024 8.181 6.064 1.00 15.82 H new ATOM 0 HG3 GLN A 49 -3.000 7.024 6.889 1.00 15.82 H new ATOM 0 HE21 GLN A 49 -2.917 10.639 6.436 1.00 20.67 H new ATOM 0 HE22 GLN A 49 -2.757 10.988 8.161 1.00 20.67 H new ATOM 794 N LEU A 50 0.681 6.809 3.745 1.00 6.51 N ATOM 795 CA LEU A 50 1.599 7.049 2.657 1.00 7.41 C ATOM 796 C LEU A 50 1.002 7.726 1.427 1.00 8.27 C ATOM 797 O LEU A 50 -0.204 7.728 1.202 1.00 8.34 O ATOM 798 CB LEU A 50 2.199 5.692 2.140 1.00 7.13 C ATOM 799 CG LEU A 50 2.839 4.744 3.274 1.00 7.53 C ATOM 800 CD1 LEU A 50 3.651 3.614 2.620 1.00 8.14 C ATOM 801 CD2 LEU A 50 3.731 5.508 4.189 1.00 9.11 C ATOM 0 H LEU A 50 0.311 5.860 3.801 1.00 6.51 H new ATOM 0 HA LEU A 50 2.338 7.720 3.094 1.00 7.41 H new ATOM 0 HB2 LEU A 50 1.412 5.138 1.628 1.00 7.13 H new ATOM 0 HB3 LEU A 50 2.967 5.913 1.399 1.00 7.13 H new ATOM 0 HG LEU A 50 2.015 4.330 3.855 1.00 7.53 H new ATOM 0 HD11 LEU A 50 4.080 2.979 3.395 1.00 8.14 H new ATOM 0 HD12 LEU A 50 2.998 3.018 1.983 1.00 8.14 H new ATOM 0 HD13 LEU A 50 4.452 4.043 2.018 1.00 8.14 H new ATOM 0 HD21 LEU A 50 4.144 4.835 4.940 1.00 9.11 H new ATOM 0 HD22 LEU A 50 4.544 5.955 3.616 1.00 9.11 H new ATOM 0 HD23 LEU A 50 3.159 6.295 4.682 1.00 9.11 H new ATOM 813 N GLU A 51 1.820 8.440 0.644 1.00 9.43 N ATOM 814 CA GLU A 51 1.439 9.281 -0.484 1.00 11.90 C ATOM 815 C GLU A 51 1.596 8.478 -1.800 1.00 11.49 C ATOM 816 O GLU A 51 2.515 7.719 -1.946 1.00 9.88 O ATOM 817 CB GLU A 51 2.355 10.499 -0.484 1.00 16.56 C ATOM 818 CG GLU A 51 2.385 11.250 0.781 1.00 26.06 C ATOM 819 CD GLU A 51 3.397 12.390 0.619 1.00 29.86 C ATOM 820 OE1 GLU A 51 4.604 12.095 0.499 1.00 33.44 O ATOM 821 OE2 GLU A 51 3.029 13.591 0.571 1.00 32.13 O ATOM 0 H GLU A 51 2.829 8.442 0.796 1.00 9.43 H new ATOM 0 HA GLU A 51 0.400 9.600 -0.403 1.00 11.90 H new ATOM 0 HB2 GLU A 51 3.368 10.174 -0.721 1.00 16.56 H new ATOM 0 HB3 GLU A 51 2.041 11.172 -1.282 1.00 16.56 H new ATOM 0 HG2 GLU A 51 1.397 11.646 1.015 1.00 26.06 H new ATOM 0 HG3 GLU A 51 2.671 10.598 1.607 1.00 26.06 H new ATOM 828 N ASP A 52 0.601 8.724 -2.685 1.00 12.71 N ATOM 829 CA ASP A 52 0.286 7.982 -3.923 1.00 16.56 C ATOM 830 C ASP A 52 1.486 8.061 -4.822 1.00 15.83 C ATOM 831 O ASP A 52 1.940 7.027 -5.318 1.00 17.21 O ATOM 832 CB ASP A 52 -0.921 8.519 -4.766 1.00 21.05 C ATOM 833 CG ASP A 52 -2.266 8.306 -4.249 1.00 25.12 C ATOM 834 OD1 ASP A 52 -2.526 7.904 -3.087 1.00 28.37 O ATOM 835 OD2 ASP A 52 -3.212 8.660 -5.014 1.00 25.82 O ATOM 0 H ASP A 52 -0.045 9.500 -2.540 1.00 12.71 H new ATOM 0 HA ASP A 52 0.016 6.980 -3.590 1.00 16.56 H new ATOM 0 HB2 ASP A 52 -0.782 9.591 -4.902 1.00 21.05 H new ATOM 0 HB3 ASP A 52 -0.867 8.062 -5.754 1.00 21.05 H new ATOM 840 N GLY A 53 2.096 9.238 -4.981 1.00 15.00 N ATOM 841 CA GLY A 53 3.198 9.454 -5.845 1.00 11.77 C ATOM 842 C GLY A 53 4.551 9.184 -5.173 1.00 11.10 C ATOM 843 O GLY A 53 5.601 9.481 -5.756 1.00 11.25 O ATOM 0 H GLY A 53 1.806 10.079 -4.482 1.00 15.00 H new ATOM 0 HA2 GLY A 53 3.098 8.811 -6.719 1.00 11.77 H new ATOM 0 HA3 GLY A 53 3.176 10.483 -6.203 1.00 11.77 H new ATOM 847 N ARG A 54 4.558 8.722 -3.862 1.00 8.53 N ATOM 848 CA ARG A 54 5.839 8.549 -3.147 1.00 9.05 C ATOM 849 C ARG A 54 6.371 7.160 -3.296 1.00 8.96 C ATOM 850 O ARG A 54 5.653 6.220 -3.632 1.00 11.60 O ATOM 851 CB ARG A 54 5.708 9.053 -1.708 1.00 7.97 C ATOM 852 CG ARG A 54 6.998 9.518 -0.979 1.00 9.62 C ATOM 853 CD ARG A 54 7.564 10.842 -1.574 1.00 12.20 C ATOM 854 NE ARG A 54 6.603 11.965 -1.202 1.00 18.23 N ATOM 855 CZ ARG A 54 6.744 13.231 -1.520 1.00 22.08 C ATOM 856 NH1 ARG A 54 7.690 13.702 -2.322 1.00 25.50 N ATOM 857 NH2 ARG A 54 5.822 14.075 -1.064 1.00 23.38 N ATOM 0 H ARG A 54 3.725 8.481 -3.325 1.00 8.53 H new ATOM 0 HA ARG A 54 6.608 9.171 -3.606 1.00 9.05 H new ATOM 0 HB2 ARG A 54 5.006 9.887 -1.709 1.00 7.97 H new ATOM 0 HB3 ARG A 54 5.258 8.257 -1.115 1.00 7.97 H new ATOM 0 HG2 ARG A 54 6.784 9.660 0.080 1.00 9.62 H new ATOM 0 HG3 ARG A 54 7.755 8.737 -1.049 1.00 9.62 H new ATOM 0 HD2 ARG A 54 8.560 11.044 -1.179 1.00 12.20 H new ATOM 0 HD3 ARG A 54 7.661 10.764 -2.657 1.00 12.20 H new ATOM 0 HE ARG A 54 5.778 11.711 -0.658 1.00 18.23 H new ATOM 0 HH11 ARG A 54 8.370 13.065 -2.737 1.00 25.50 H new ATOM 0 HH12 ARG A 54 7.737 14.701 -2.524 1.00 25.50 H new ATOM 0 HH21 ARG A 54 5.050 13.728 -0.495 1.00 23.38 H new ATOM 0 HH22 ARG A 54 5.887 15.069 -1.284 1.00 23.38 H new ATOM 871 N THR A 55 7.712 6.930 -3.183 1.00 9.05 N ATOM 872 CA THR A 55 8.435 5.649 -3.351 1.00 9.03 C ATOM 873 C THR A 55 8.695 4.995 -2.061 1.00 8.15 C ATOM 874 O THR A 55 8.904 5.628 -1.005 1.00 5.91 O ATOM 875 CB THR A 55 9.749 5.736 -4.156 1.00 11.15 C ATOM 876 OG1 THR A 55 10.656 6.710 -3.596 1.00 11.95 O ATOM 877 CG2 THR A 55 9.461 6.079 -5.650 1.00 11.71 C ATOM 0 H THR A 55 8.352 7.691 -2.957 1.00 9.05 H new ATOM 0 HA THR A 55 7.751 5.045 -3.947 1.00 9.03 H new ATOM 0 HB THR A 55 10.225 4.757 -4.099 1.00 11.15 H new ATOM 0 HG1 THR A 55 11.500 6.272 -3.357 1.00 11.95 H new ATOM 0 HG21 THR A 55 10.401 6.135 -6.198 1.00 11.71 H new ATOM 0 HG22 THR A 55 8.832 5.303 -6.087 1.00 11.71 H new ATOM 0 HG23 THR A 55 8.948 7.039 -5.711 1.00 11.71 H new ATOM 885 N LEU A 56 8.793 3.613 -2.125 1.00 6.91 N ATOM 886 CA LEU A 56 9.243 2.750 -1.080 1.00 8.29 C ATOM 887 C LEU A 56 10.646 3.014 -0.553 1.00 8.05 C ATOM 888 O LEU A 56 10.856 2.824 0.661 1.00 10.17 O ATOM 889 CB LEU A 56 9.128 1.305 -1.578 1.00 6.60 C ATOM 890 CG LEU A 56 7.703 0.803 -2.007 1.00 7.73 C ATOM 891 CD1 LEU A 56 7.747 -0.576 -2.716 1.00 9.85 C ATOM 892 CD2 LEU A 56 6.672 0.744 -0.912 1.00 8.64 C ATOM 0 H LEU A 56 8.536 3.098 -2.967 1.00 6.91 H new ATOM 0 HA LEU A 56 8.601 2.949 -0.222 1.00 8.29 H new ATOM 0 HB2 LEU A 56 9.798 1.187 -2.430 1.00 6.60 H new ATOM 0 HB3 LEU A 56 9.495 0.647 -0.791 1.00 6.60 H new ATOM 0 HG LEU A 56 7.383 1.580 -2.701 1.00 7.73 H new ATOM 0 HD11 LEU A 56 6.736 -0.876 -2.991 1.00 9.85 H new ATOM 0 HD12 LEU A 56 8.361 -0.504 -3.614 1.00 9.85 H new ATOM 0 HD13 LEU A 56 8.175 -1.318 -2.042 1.00 9.85 H new ATOM 0 HD21 LEU A 56 5.728 0.384 -1.320 1.00 8.64 H new ATOM 0 HD22 LEU A 56 7.011 0.065 -0.129 1.00 8.64 H new ATOM 0 HD23 LEU A 56 6.530 1.740 -0.492 1.00 8.64 H new ATOM 904 N SER A 57 11.607 3.407 -1.438 1.00 8.92 N ATOM 905 CA SER A 57 12.888 3.924 -1.035 1.00 9.00 C ATOM 906 C SER A 57 12.878 5.094 0.030 1.00 9.44 C ATOM 907 O SER A 57 13.660 5.102 0.944 1.00 10.91 O ATOM 908 CB SER A 57 13.692 4.378 -2.286 1.00 10.32 C ATOM 909 OG SER A 57 13.218 5.598 -2.931 1.00 13.59 O ATOM 0 H SER A 57 11.484 3.362 -2.450 1.00 8.92 H new ATOM 0 HA SER A 57 13.361 3.086 -0.522 1.00 9.00 H new ATOM 0 HB2 SER A 57 14.732 4.523 -1.994 1.00 10.32 H new ATOM 0 HB3 SER A 57 13.676 3.571 -3.019 1.00 10.32 H new ATOM 0 HG SER A 57 13.786 5.802 -3.703 1.00 13.59 H new ATOM 915 N ASP A 58 11.976 6.057 -0.228 1.00 9.11 N ATOM 916 CA ASP A 58 11.754 7.344 0.538 1.00 7.91 C ATOM 917 C ASP A 58 11.280 7.032 1.947 1.00 9.12 C ATOM 918 O ASP A 58 11.787 7.604 2.909 1.00 8.61 O ATOM 919 CB ASP A 58 10.715 8.192 -0.301 1.00 8.41 C ATOM 920 CG ASP A 58 10.899 9.626 0.043 1.00 11.50 C ATOM 921 OD1 ASP A 58 11.728 10.230 -0.700 1.00 11.70 O ATOM 922 OD2 ASP A 58 10.159 10.283 0.820 1.00 10.05 O ATOM 0 H ASP A 58 11.335 5.975 -1.017 1.00 9.11 H new ATOM 0 HA ASP A 58 12.670 7.923 0.659 1.00 7.91 H new ATOM 0 HB2 ASP A 58 10.870 8.034 -1.368 1.00 8.41 H new ATOM 0 HB3 ASP A 58 9.697 7.875 -0.076 1.00 8.41 H new ATOM 927 N TYR A 59 10.463 6.043 2.091 1.00 7.97 N ATOM 928 CA TYR A 59 9.959 5.613 3.358 1.00 8.45 C ATOM 929 C TYR A 59 10.994 4.621 4.035 1.00 10.98 C ATOM 930 O TYR A 59 10.768 4.257 5.177 1.00 12.95 O ATOM 931 CB TYR A 59 8.480 4.970 3.273 1.00 7.94 C ATOM 932 CG TYR A 59 7.452 5.949 2.912 1.00 6.91 C ATOM 933 CD1 TYR A 59 7.276 7.144 3.715 1.00 4.59 C ATOM 934 CD2 TYR A 59 6.774 5.834 1.737 1.00 6.98 C ATOM 935 CE1 TYR A 59 6.256 8.070 3.330 1.00 5.39 C ATOM 936 CE2 TYR A 59 5.827 6.759 1.351 1.00 6.52 C ATOM 937 CZ TYR A 59 5.539 7.869 2.148 1.00 6.76 C ATOM 938 OH TYR A 59 4.520 8.761 1.792 1.00 7.63 O ATOM 0 H TYR A 59 10.115 5.492 1.306 1.00 7.97 H new ATOM 0 HA TYR A 59 9.849 6.498 3.985 1.00 8.45 H new ATOM 0 HB2 TYR A 59 8.481 4.165 2.539 1.00 7.94 H new ATOM 0 HB3 TYR A 59 8.228 4.524 4.235 1.00 7.94 H new ATOM 0 HD1 TYR A 59 7.897 7.329 4.579 1.00 4.59 H new ATOM 0 HD2 TYR A 59 6.984 4.995 1.090 1.00 6.98 H new ATOM 0 HE1 TYR A 59 6.040 8.925 3.953 1.00 5.39 H new ATOM 0 HE2 TYR A 59 5.300 6.623 0.418 1.00 6.52 H new ATOM 0 HH TYR A 59 4.732 9.172 0.928 1.00 7.63 H new ATOM 948 N ASN A 60 12.105 4.158 3.310 1.00 12.38 N ATOM 949 CA ASN A 60 13.120 3.187 3.687 1.00 13.94 C ATOM 950 C ASN A 60 12.528 1.826 3.997 1.00 14.16 C ATOM 951 O ASN A 60 12.867 1.133 4.977 1.00 14.26 O ATOM 952 CB ASN A 60 14.041 3.631 4.908 1.00 19.23 C ATOM 953 CG ASN A 60 14.670 5.004 4.483 1.00 22.65 C ATOM 954 OD1 ASN A 60 15.380 5.121 3.440 1.00 25.45 O ATOM 955 ND2 ASN A 60 14.255 6.108 5.108 1.00 24.09 N ATOM 0 H ASN A 60 12.283 4.517 2.372 1.00 12.38 H new ATOM 0 HA ASN A 60 13.754 3.126 2.802 1.00 13.94 H new ATOM 0 HB2 ASN A 60 13.457 3.734 5.823 1.00 19.23 H new ATOM 0 HB3 ASN A 60 14.815 2.889 5.105 1.00 19.23 H new ATOM 0 HD21 ASN A 60 14.510 7.026 4.745 1.00 24.09 H new ATOM 0 HD22 ASN A 60 13.683 6.033 5.949 1.00 24.09 H new ATOM 962 N ILE A 61 11.600 1.339 3.149 1.00 11.08 N ATOM 963 CA ILE A 61 10.846 0.128 3.227 1.00 11.78 C ATOM 964 C ILE A 61 11.633 -1.049 2.677 1.00 13.74 C ATOM 965 O ILE A 61 12.266 -0.956 1.663 1.00 14.60 O ATOM 966 CB ILE A 61 9.399 0.213 2.574 1.00 11.80 C ATOM 967 CG1 ILE A 61 8.626 1.293 3.285 1.00 11.56 C ATOM 968 CG2 ILE A 61 8.685 -1.168 2.638 1.00 13.29 C ATOM 969 CD1 ILE A 61 7.300 1.731 2.659 1.00 11.42 C ATOM 0 H ILE A 61 11.354 1.863 2.309 1.00 11.08 H new ATOM 0 HA ILE A 61 10.672 -0.034 4.291 1.00 11.78 H new ATOM 0 HB ILE A 61 9.470 0.469 1.517 1.00 11.80 H new ATOM 0 HG12 ILE A 61 8.424 0.951 4.300 1.00 11.56 H new ATOM 0 HG13 ILE A 61 9.268 2.170 3.366 1.00 11.56 H new ATOM 0 HG21 ILE A 61 7.696 -1.088 2.186 1.00 13.29 H new ATOM 0 HG22 ILE A 61 9.274 -1.907 2.095 1.00 13.29 H new ATOM 0 HG23 ILE A 61 8.584 -1.478 3.678 1.00 13.29 H new ATOM 0 HD11 ILE A 61 6.849 2.512 3.271 1.00 11.42 H new ATOM 0 HD12 ILE A 61 7.481 2.116 1.655 1.00 11.42 H new ATOM 0 HD13 ILE A 61 6.624 0.878 2.604 1.00 11.42 H new ATOM 981 N GLN A 62 11.843 -2.206 3.412 1.00 13.97 N ATOM 982 CA GLN A 62 12.822 -3.225 3.055 1.00 15.52 C ATOM 983 C GLN A 62 12.038 -4.451 2.721 1.00 13.94 C ATOM 984 O GLN A 62 10.859 -4.499 2.977 1.00 12.15 O ATOM 985 CB GLN A 62 13.904 -3.484 4.190 1.00 19.53 C ATOM 986 CG GLN A 62 14.617 -2.240 4.703 1.00 26.38 C ATOM 987 CD GLN A 62 15.568 -1.596 3.726 1.00 30.61 C ATOM 988 OE1 GLN A 62 15.294 -0.573 3.042 1.00 33.23 O ATOM 989 NE2 GLN A 62 16.756 -2.166 3.600 1.00 32.71 N ATOM 0 H GLN A 62 11.321 -2.425 4.261 1.00 13.97 H new ATOM 0 HA GLN A 62 13.419 -2.895 2.205 1.00 15.52 H new ATOM 0 HB2 GLN A 62 13.414 -3.975 5.031 1.00 19.53 H new ATOM 0 HB3 GLN A 62 14.651 -4.179 3.806 1.00 19.53 H new ATOM 0 HG2 GLN A 62 13.867 -1.505 4.994 1.00 26.38 H new ATOM 0 HG3 GLN A 62 15.171 -2.504 5.604 1.00 26.38 H new ATOM 0 HE21 GLN A 62 16.985 -2.994 4.150 1.00 32.71 H new ATOM 0 HE22 GLN A 62 17.442 -1.777 2.953 1.00 32.71 H new ATOM 998 N LYS A 63 12.706 -5.528 2.212 1.00 11.73 N ATOM 999 CA LYS A 63 12.057 -6.857 2.020 1.00 11.97 C ATOM 1000 C LYS A 63 11.348 -7.407 3.273 1.00 10.41 C ATOM 1001 O LYS A 63 11.882 -7.437 4.374 1.00 9.59 O ATOM 1002 CB LYS A 63 13.148 -7.945 1.541 1.00 13.73 C ATOM 1003 CG LYS A 63 14.374 -8.064 2.457 1.00 16.98 C ATOM 1004 CD LYS A 63 15.209 -9.250 2.045 1.00 20.19 C ATOM 1005 CE LYS A 63 15.642 -9.465 0.556 1.00 23.42 C ATOM 1006 NZ LYS A 63 16.758 -8.598 0.265 1.00 25.97 N ATOM 0 H LYS A 63 13.686 -5.501 1.930 1.00 11.73 H new ATOM 0 HA LYS A 63 11.291 -6.692 1.262 1.00 11.97 H new ATOM 0 HB2 LYS A 63 12.665 -8.920 1.474 1.00 13.73 H new ATOM 0 HB3 LYS A 63 13.484 -7.686 0.537 1.00 13.73 H new ATOM 0 HG2 LYS A 63 14.969 -7.153 2.403 1.00 16.98 H new ATOM 0 HG3 LYS A 63 14.055 -8.175 3.493 1.00 16.98 H new ATOM 0 HD2 LYS A 63 16.122 -9.217 2.639 1.00 20.19 H new ATOM 0 HD3 LYS A 63 14.663 -10.143 2.349 1.00 20.19 H new ATOM 0 HE2 LYS A 63 15.920 -10.506 0.391 1.00 23.42 H new ATOM 0 HE3 LYS A 63 14.810 -9.247 -0.114 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 17.054 -8.733 -0.723 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 16.475 -7.608 0.410 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 17.550 -8.828 0.898 1.00 25.97 H new ATOM 1020 N GLU A 64 10.038 -7.725 3.099 1.00 10.04 N ATOM 1021 CA GLU A 64 9.241 -8.421 4.054 1.00 10.94 C ATOM 1022 C GLU A 64 8.702 -7.498 5.204 1.00 9.74 C ATOM 1023 O GLU A 64 8.206 -7.933 6.270 1.00 9.42 O ATOM 1024 CB GLU A 64 9.879 -9.762 4.602 1.00 18.31 C ATOM 1025 CG GLU A 64 10.158 -10.765 3.452 1.00 24.16 C ATOM 1026 CD GLU A 64 10.915 -12.013 3.864 1.00 29.00 C ATOM 1027 OE1 GLU A 64 10.650 -12.474 4.987 1.00 31.72 O ATOM 1028 OE2 GLU A 64 11.806 -12.532 3.131 1.00 32.61 O ATOM 0 H GLU A 64 9.524 -7.481 2.253 1.00 10.04 H new ATOM 0 HA GLU A 64 8.372 -8.743 3.480 1.00 10.94 H new ATOM 0 HB2 GLU A 64 10.809 -9.538 5.125 1.00 18.31 H new ATOM 0 HB3 GLU A 64 9.206 -10.217 5.329 1.00 18.31 H new ATOM 0 HG2 GLU A 64 9.207 -11.063 3.011 1.00 24.16 H new ATOM 0 HG3 GLU A 64 10.724 -10.254 2.673 1.00 24.16 H new ATOM 1035 N SER A 65 8.725 -6.145 4.956 1.00 6.85 N ATOM 1036 CA SER A 65 8.083 -5.180 5.784 1.00 6.90 C ATOM 1037 C SER A 65 6.612 -5.121 5.462 1.00 4.72 C ATOM 1038 O SER A 65 6.152 -5.480 4.389 1.00 3.91 O ATOM 1039 CB SER A 65 8.662 -3.778 5.634 1.00 7.28 C ATOM 1040 OG SER A 65 8.257 -2.640 6.471 1.00 10.56 O ATOM 0 H SER A 65 9.207 -5.736 4.156 1.00 6.85 H new ATOM 0 HA SER A 65 8.250 -5.504 6.811 1.00 6.90 H new ATOM 0 HB2 SER A 65 9.741 -3.877 5.752 1.00 7.28 H new ATOM 0 HB3 SER A 65 8.480 -3.480 4.601 1.00 7.28 H new ATOM 0 HG SER A 65 8.863 -1.886 6.314 1.00 10.56 H new ATOM 1046 N THR A 66 5.797 -4.776 6.406 1.00 4.48 N ATOM 1047 CA THR A 66 4.332 -4.838 6.344 1.00 3.80 C ATOM 1048 C THR A 66 3.716 -3.457 6.283 1.00 4.60 C ATOM 1049 O THR A 66 3.861 -2.646 7.234 1.00 5.33 O ATOM 1050 CB THR A 66 3.667 -5.448 7.643 1.00 2.85 C ATOM 1051 OG1 THR A 66 4.220 -6.664 8.052 1.00 2.15 O ATOM 1052 CG2 THR A 66 2.132 -5.729 7.408 1.00 3.40 C ATOM 0 H THR A 66 6.133 -4.420 7.301 1.00 4.48 H new ATOM 0 HA THR A 66 4.149 -5.449 5.460 1.00 3.80 H new ATOM 0 HB THR A 66 3.844 -4.696 8.412 1.00 2.85 H new ATOM 0 HG1 THR A 66 3.761 -6.977 8.859 1.00 2.15 H new ATOM 0 HG21 THR A 66 1.696 -6.148 8.315 1.00 3.40 H new ATOM 0 HG22 THR A 66 1.625 -4.797 7.159 1.00 3.40 H new ATOM 0 HG23 THR A 66 2.013 -6.437 6.588 1.00 3.40 H new ATOM 1060 N LEU A 67 2.912 -3.174 5.269 1.00 4.17 N ATOM 1061 CA LEU A 67 2.159 -1.964 5.291 1.00 3.85 C ATOM 1062 C LEU A 67 0.726 -2.364 5.620 1.00 3.80 C ATOM 1063 O LEU A 67 0.280 -3.456 5.308 1.00 5.54 O ATOM 1064 CB LEU A 67 2.157 -1.262 3.936 1.00 7.18 C ATOM 1065 CG LEU A 67 3.431 -1.293 3.068 1.00 9.67 C ATOM 1066 CD1 LEU A 67 3.328 -0.377 1.870 1.00 8.12 C ATOM 1067 CD2 LEU A 67 4.707 -0.901 3.841 1.00 11.66 C ATOM 0 H LEU A 67 2.777 -3.761 4.446 1.00 4.17 H new ATOM 0 HA LEU A 67 2.595 -1.277 6.016 1.00 3.85 H new ATOM 0 HB2 LEU A 67 1.348 -1.692 3.346 1.00 7.18 H new ATOM 0 HB3 LEU A 67 1.904 -0.216 4.109 1.00 7.18 H new ATOM 0 HG LEU A 67 3.510 -2.332 2.748 1.00 9.67 H new ATOM 0 HD11 LEU A 67 4.249 -0.433 1.289 1.00 8.12 H new ATOM 0 HD12 LEU A 67 2.487 -0.685 1.248 1.00 8.12 H new ATOM 0 HD13 LEU A 67 3.174 0.648 2.208 1.00 8.12 H new ATOM 0 HD21 LEU A 67 5.566 -0.944 3.171 1.00 11.66 H new ATOM 0 HD22 LEU A 67 4.600 0.112 4.230 1.00 11.66 H new ATOM 0 HD23 LEU A 67 4.858 -1.594 4.669 1.00 11.66 H new ATOM 1079 N HIS A 68 -0.047 -1.420 6.229 1.00 2.94 N ATOM 1080 CA HIS A 68 -1.369 -1.644 6.810 1.00 4.17 C ATOM 1081 C HIS A 68 -2.424 -0.998 5.834 1.00 5.32 C ATOM 1082 O HIS A 68 -2.333 0.159 5.695 1.00 7.70 O ATOM 1083 CB HIS A 68 -1.423 -1.017 8.222 1.00 5.57 C ATOM 1084 CG HIS A 68 -0.352 -1.545 9.199 1.00 9.95 C ATOM 1085 ND1 HIS A 68 -0.213 -2.840 9.530 1.00 13.74 N ATOM 1086 CD2 HIS A 68 0.602 -0.909 9.901 1.00 12.79 C ATOM 1087 CE1 HIS A 68 0.772 -2.969 10.428 1.00 14.75 C ATOM 1088 NE2 HIS A 68 1.342 -1.782 10.648 1.00 16.30 N ATOM 0 H HIS A 68 0.261 -0.452 6.323 1.00 2.94 H new ATOM 0 HA HIS A 68 -1.588 -2.706 6.924 1.00 4.17 H new ATOM 0 HB2 HIS A 68 -1.312 0.063 8.130 1.00 5.57 H new ATOM 0 HB3 HIS A 68 -2.409 -1.201 8.650 1.00 5.57 H new ATOM 0 HD2 HIS A 68 0.763 0.159 9.878 1.00 12.79 H new ATOM 0 HE1 HIS A 68 1.062 -3.895 10.903 1.00 14.75 H new ATOM 0 HE2 HIS A 68 2.147 -1.574 11.239 1.00 16.30 H new ATOM 1096 N LEU A 69 -3.349 -1.753 5.181 1.00 5.29 N ATOM 1097 CA LEU A 69 -4.292 -1.248 4.227 1.00 3.97 C ATOM 1098 C LEU A 69 -5.572 -0.873 4.923 1.00 5.07 C ATOM 1099 O LEU A 69 -6.296 -1.747 5.443 1.00 4.34 O ATOM 1100 CB LEU A 69 -4.566 -2.305 3.054 1.00 6.08 C ATOM 1101 CG LEU A 69 -5.731 -2.011 2.129 1.00 7.37 C ATOM 1102 CD1 LEU A 69 -5.611 -0.728 1.305 1.00 6.87 C ATOM 1103 CD2 LEU A 69 -6.072 -3.251 1.285 1.00 9.96 C ATOM 0 H LEU A 69 -3.436 -2.758 5.331 1.00 5.29 H new ATOM 0 HA LEU A 69 -3.867 -0.357 3.764 1.00 3.97 H new ATOM 0 HB2 LEU A 69 -3.663 -2.383 2.449 1.00 6.08 H new ATOM 0 HB3 LEU A 69 -4.731 -3.282 3.508 1.00 6.08 H new ATOM 0 HG LEU A 69 -6.580 -1.792 2.777 1.00 7.37 H new ATOM 0 HD11 LEU A 69 -6.496 -0.614 0.679 1.00 6.87 H new ATOM 0 HD12 LEU A 69 -5.527 0.128 1.975 1.00 6.87 H new ATOM 0 HD13 LEU A 69 -4.724 -0.783 0.674 1.00 6.87 H new ATOM 0 HD21 LEU A 69 -6.910 -3.024 0.626 1.00 9.96 H new ATOM 0 HD22 LEU A 69 -5.206 -3.533 0.686 1.00 9.96 H new ATOM 0 HD23 LEU A 69 -6.342 -4.077 1.944 1.00 9.96 H new ATOM 1115 N VAL A 70 -5.898 0.384 5.073 1.00 4.29 N ATOM 1116 CA VAL A 70 -7.156 0.892 5.614 1.00 6.26 C ATOM 1117 C VAL A 70 -7.942 1.513 4.467 1.00 9.22 C ATOM 1118 O VAL A 70 -7.494 1.749 3.333 1.00 9.36 O ATOM 1119 CB VAL A 70 -6.904 1.891 6.774 1.00 8.69 C ATOM 1120 CG1 VAL A 70 -6.205 1.137 7.959 1.00 9.76 C ATOM 1121 CG2 VAL A 70 -6.176 3.233 6.335 1.00 8.54 C ATOM 0 H VAL A 70 -5.261 1.136 4.808 1.00 4.29 H new ATOM 0 HA VAL A 70 -7.741 0.081 6.047 1.00 6.26 H new ATOM 0 HB VAL A 70 -7.870 2.255 7.124 1.00 8.69 H new ATOM 0 HG11 VAL A 70 -6.025 1.834 8.778 1.00 9.76 H new ATOM 0 HG12 VAL A 70 -6.848 0.328 8.306 1.00 9.76 H new ATOM 0 HG13 VAL A 70 -5.255 0.725 7.618 1.00 9.76 H new ATOM 0 HG21 VAL A 70 -6.039 3.874 7.206 1.00 8.54 H new ATOM 0 HG22 VAL A 70 -5.204 2.995 5.903 1.00 8.54 H new ATOM 0 HG23 VAL A 70 -6.785 3.752 5.595 1.00 8.54 H new ATOM 1131 N LEU A 71 -9.236 1.782 4.730 1.00 12.71 N ATOM 1132 CA LEU A 71 -10.076 2.282 3.625 1.00 16.06 C ATOM 1133 C LEU A 71 -10.488 3.756 3.825 1.00 18.09 C ATOM 1134 O LEU A 71 -10.931 4.173 4.885 1.00 19.26 O ATOM 1135 CB LEU A 71 -11.404 1.421 3.383 1.00 17.10 C ATOM 1136 CG LEU A 71 -11.236 0.045 2.619 1.00 19.37 C ATOM 1137 CD1 LEU A 71 -10.642 0.180 1.195 1.00 17.51 C ATOM 1138 CD2 LEU A 71 -10.227 -0.927 3.291 1.00 19.57 C ATOM 0 H LEU A 71 -9.698 1.672 5.633 1.00 12.71 H new ATOM 0 HA LEU A 71 -9.439 2.187 2.746 1.00 16.06 H new ATOM 0 HB2 LEU A 71 -11.858 1.217 4.353 1.00 17.10 H new ATOM 0 HB3 LEU A 71 -12.110 2.036 2.824 1.00 17.10 H new ATOM 0 HG LEU A 71 -12.262 -0.322 2.624 1.00 19.37 H new ATOM 0 HD11 LEU A 71 -10.559 -0.807 0.740 1.00 17.51 H new ATOM 0 HD12 LEU A 71 -11.294 0.807 0.587 1.00 17.51 H new ATOM 0 HD13 LEU A 71 -9.654 0.636 1.255 1.00 17.51 H new ATOM 0 HD21 LEU A 71 -10.166 -1.847 2.710 1.00 19.57 H new ATOM 0 HD22 LEU A 71 -9.244 -0.459 3.333 1.00 19.57 H new ATOM 0 HD23 LEU A 71 -10.562 -1.158 4.302 1.00 19.57 H new