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 7 THR OG1 : rot -56:sc= 1.85 USER MOD Set 1.2: A 9 THR OG1 : rot 8:sc= 1.17 USER MOD Single : A 1 MET CE :methyl -152:sc= 0 (180deg=-0.0556) USER MOD Single : A 1 MET N :NH3+ 153:sc= 1.31 (180deg=1.2) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 163:sc= 1.19 (180deg=0.64) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot -66:sc= 0.929 USER MOD Single : A 20 SER OG : rot 180:sc= 0.0574 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.0341 USER MOD Single : A 25 ASN : amide:sc= 0 K(o=0,f=-1.2) USER MOD Single : A 27 LYS NZ :NH3+ 157:sc= 0.37 (180deg=0.0062) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= -0.0147 X(o=-0.015,f=-0.036) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= -0.111 K(o=-0.11,f=-2.1!) USER MOD Single : A 41 GLN : amide:sc= 0.66 K(o=0.66,f=-2.9) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN :FLIP amide:sc= -0.0887 F(o=-1,f=-0.089) USER MOD Single : A 55 THR OG1 : rot -78:sc= 1.55 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 50:sc= 0.104 USER MOD Single : A 60 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 62 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 63 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.0102) USER MOD Single : A 65 SER OG : rot 160: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 11.817 -6.734 -4.585 1.00 9.67 N ATOM 2 CA MET A 1 11.698 -7.259 -3.183 1.00 10.38 C ATOM 3 C MET A 1 10.270 -7.747 -2.966 1.00 9.62 C ATOM 4 O MET A 1 9.349 -7.452 -3.778 1.00 9.62 O ATOM 5 CB MET A 1 12.066 -6.125 -2.122 1.00 13.77 C ATOM 6 CG MET A 1 11.274 -4.804 -2.151 1.00 16.29 C ATOM 7 SD MET A 1 11.833 -3.821 -0.690 1.00 17.17 S ATOM 8 CE MET A 1 10.467 -2.693 -0.783 1.00 16.11 C ATOM 0 H1 MET A 1 12.568 -6.015 -4.624 1.00 9.67 H new ATOM 0 H2 MET A 1 12.052 -7.516 -5.230 1.00 9.67 H new ATOM 0 H3 MET A 1 10.914 -6.307 -4.874 1.00 9.67 H new ATOM 0 HA MET A 1 12.397 -8.084 -3.042 1.00 10.38 H new ATOM 0 HB2 MET A 1 11.956 -6.555 -1.126 1.00 13.77 H new ATOM 0 HB3 MET A 1 13.121 -5.882 -2.250 1.00 13.77 H new ATOM 0 HG2 MET A 1 11.460 -4.261 -3.078 1.00 16.29 H new ATOM 0 HG3 MET A 1 10.202 -4.994 -2.103 1.00 16.29 H new ATOM 0 HE1 MET A 1 10.763 -1.728 -0.371 1.00 16.11 H new ATOM 0 HE2 MET A 1 10.169 -2.567 -1.824 1.00 16.11 H new ATOM 0 HE3 MET A 1 9.628 -3.089 -0.211 1.00 16.11 H new ATOM 20 N GLN A 2 9.966 -8.337 -1.806 1.00 9.27 N ATOM 21 CA GLN A 2 8.663 -8.817 -1.380 1.00 9.07 C ATOM 22 C GLN A 2 8.174 -8.030 -0.148 1.00 8.72 C ATOM 23 O GLN A 2 8.955 -7.702 0.759 1.00 8.22 O ATOM 24 CB GLN A 2 8.768 -10.309 -0.790 1.00 14.46 C ATOM 25 CG GLN A 2 7.441 -11.027 -0.486 1.00 17.01 C ATOM 26 CD GLN A 2 7.621 -12.505 -0.247 1.00 20.10 C ATOM 27 OE1 GLN A 2 7.706 -12.913 0.888 1.00 21.89 O ATOM 28 NE2 GLN A 2 7.691 -13.299 -1.320 1.00 19.49 N ATOM 0 H GLN A 2 10.679 -8.500 -1.095 1.00 9.27 H new ATOM 0 HA GLN A 2 8.017 -8.730 -2.254 1.00 9.07 H new ATOM 0 HB2 GLN A 2 9.329 -10.917 -1.500 1.00 14.46 H new ATOM 0 HB3 GLN A 2 9.353 -10.271 0.129 1.00 14.46 H new ATOM 0 HG2 GLN A 2 6.981 -10.574 0.392 1.00 17.01 H new ATOM 0 HG3 GLN A 2 6.753 -10.879 -1.319 1.00 17.01 H new ATOM 0 HE21 GLN A 2 7.613 -12.900 -2.256 1.00 19.49 H new ATOM 0 HE22 GLN A 2 7.822 -14.304 -1.203 1.00 19.49 H new ATOM 37 N ILE A 3 6.867 -7.824 -0.101 1.00 5.87 N ATOM 38 CA ILE A 3 6.229 -6.992 0.950 1.00 5.07 C ATOM 39 C ILE A 3 4.975 -7.666 1.298 1.00 4.01 C ATOM 40 O ILE A 3 4.417 -8.436 0.501 1.00 4.61 O ATOM 41 CB ILE A 3 5.842 -5.554 0.695 1.00 6.55 C ATOM 42 CG1 ILE A 3 4.969 -5.432 -0.645 1.00 4.72 C ATOM 43 CG2 ILE A 3 7.149 -4.750 0.440 1.00 5.58 C ATOM 44 CD1 ILE A 3 4.383 -4.065 -0.990 1.00 10.83 C ATOM 0 H ILE A 3 6.210 -8.217 -0.775 1.00 5.87 H new ATOM 0 HA ILE A 3 7.022 -6.912 1.693 1.00 5.07 H new ATOM 0 HB ILE A 3 5.274 -5.185 1.549 1.00 6.55 H new ATOM 0 HG12 ILE A 3 5.592 -5.750 -1.481 1.00 4.72 H new ATOM 0 HG13 ILE A 3 4.145 -6.142 -0.574 1.00 4.72 H new ATOM 0 HG21 ILE A 3 6.903 -3.705 0.252 1.00 5.58 H new ATOM 0 HG22 ILE A 3 7.795 -4.819 1.315 1.00 5.58 H new ATOM 0 HG23 ILE A 3 7.667 -5.162 -0.426 1.00 5.58 H new ATOM 0 HD11 ILE A 3 3.819 -4.135 -1.920 1.00 10.83 H new ATOM 0 HD12 ILE A 3 3.721 -3.740 -0.188 1.00 10.83 H new ATOM 0 HD13 ILE A 3 5.190 -3.343 -1.109 1.00 10.83 H new ATOM 56 N PHE A 4 4.524 -7.415 2.536 1.00 4.55 N ATOM 57 CA PHE A 4 3.279 -7.947 3.087 1.00 4.68 C ATOM 58 C PHE A 4 2.329 -6.748 3.403 1.00 5.30 C ATOM 59 O PHE A 4 2.774 -5.784 4.030 1.00 5.58 O ATOM 60 CB PHE A 4 3.395 -8.660 4.405 1.00 4.83 C ATOM 61 CG PHE A 4 4.276 -9.839 4.276 1.00 7.97 C ATOM 62 CD1 PHE A 4 3.807 -11.055 3.661 1.00 6.69 C ATOM 63 CD2 PHE A 4 5.608 -9.813 4.721 1.00 8.34 C ATOM 64 CE1 PHE A 4 4.683 -12.154 3.574 1.00 9.10 C ATOM 65 CE2 PHE A 4 6.432 -10.901 4.540 1.00 10.61 C ATOM 66 CZ PHE A 4 6.004 -12.100 4.016 1.00 8.90 C ATOM 0 H PHE A 4 5.030 -6.822 3.193 1.00 4.55 H new ATOM 0 HA PHE A 4 2.934 -8.654 2.332 1.00 4.68 H new ATOM 0 HB2 PHE A 4 3.793 -7.981 5.159 1.00 4.83 H new ATOM 0 HB3 PHE A 4 2.407 -8.971 4.746 1.00 4.83 H new ATOM 0 HD1 PHE A 4 2.801 -11.122 3.274 1.00 6.69 H new ATOM 0 HD2 PHE A 4 5.990 -8.930 5.211 1.00 8.34 H new ATOM 0 HE1 PHE A 4 4.317 -13.076 3.148 1.00 9.10 H new ATOM 0 HE2 PHE A 4 7.470 -10.809 4.824 1.00 10.61 H new ATOM 0 HZ PHE A 4 6.659 -12.956 3.951 1.00 8.90 H new ATOM 76 N VAL A 5 1.026 -6.865 3.016 1.00 4.44 N ATOM 77 CA VAL A 5 0.095 -5.785 3.270 1.00 3.87 C ATOM 78 C VAL A 5 -1.016 -6.355 4.113 1.00 4.93 C ATOM 79 O VAL A 5 -1.690 -7.308 3.718 1.00 6.84 O ATOM 80 CB VAL A 5 -0.346 -5.224 1.898 1.00 2.99 C ATOM 81 CG1 VAL A 5 -1.342 -4.025 2.234 1.00 5.28 C ATOM 82 CG2 VAL A 5 0.988 -4.765 1.155 1.00 9.13 C ATOM 0 H VAL A 5 0.630 -7.678 2.544 1.00 4.44 H new ATOM 0 HA VAL A 5 0.514 -4.945 3.825 1.00 3.87 H new ATOM 0 HB VAL A 5 -0.862 -5.926 1.243 1.00 2.99 H new ATOM 0 HG11 VAL A 5 -1.697 -3.576 1.306 1.00 5.28 H new ATOM 0 HG12 VAL A 5 -2.191 -4.406 2.802 1.00 5.28 H new ATOM 0 HG13 VAL A 5 -0.819 -3.272 2.824 1.00 5.28 H new ATOM 0 HG21 VAL A 5 0.737 -4.358 0.175 1.00 9.13 H new ATOM 0 HG22 VAL A 5 1.490 -4.000 1.748 1.00 9.13 H new ATOM 0 HG23 VAL A 5 1.650 -5.622 1.033 1.00 9.13 H new ATOM 92 N LYS A 6 -1.269 -5.718 5.285 1.00 6.04 N ATOM 93 CA LYS A 6 -2.043 -6.327 6.388 1.00 6.12 C ATOM 94 C LYS A 6 -3.395 -5.618 6.589 1.00 6.57 C ATOM 95 O LYS A 6 -3.430 -4.367 6.694 1.00 5.76 O ATOM 96 CB LYS A 6 -1.179 -6.196 7.644 1.00 7.45 C ATOM 97 CG LYS A 6 -1.477 -7.422 8.577 1.00 11.12 C ATOM 98 CD LYS A 6 -0.532 -7.489 9.813 1.00 14.54 C ATOM 99 CE LYS A 6 -0.968 -8.578 10.751 1.00 18.84 C ATOM 100 NZ LYS A 6 -1.906 -8.106 11.820 1.00 20.55 N ATOM 0 H LYS A 6 -0.943 -4.773 5.487 1.00 6.04 H new ATOM 0 HA LYS A 6 -2.272 -7.369 6.164 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -0.123 -6.170 7.377 1.00 7.45 H new ATOM 0 HB3 LYS A 6 -1.400 -5.262 8.161 1.00 7.45 H new ATOM 0 HG2 LYS A 6 -2.511 -7.369 8.919 1.00 11.12 H new ATOM 0 HG3 LYS A 6 -1.379 -8.342 8.001 1.00 11.12 H new ATOM 0 HD2 LYS A 6 0.492 -7.671 9.486 1.00 14.54 H new ATOM 0 HD3 LYS A 6 -0.535 -6.531 10.333 1.00 14.54 H new ATOM 0 HE2 LYS A 6 -1.452 -9.369 10.177 1.00 18.84 H new ATOM 0 HE3 LYS A 6 -0.087 -9.017 11.219 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 -2.167 -8.906 12.431 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 -1.441 -7.372 12.391 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 -2.763 -7.712 11.381 1.00 20.55 H new ATOM 114 N THR A 7 -4.470 -6.449 6.687 1.00 7.41 N ATOM 115 CA THR A 7 -5.773 -5.777 6.597 1.00 7.48 C ATOM 116 C THR A 7 -6.504 -5.963 7.930 1.00 8.75 C ATOM 117 O THR A 7 -5.989 -6.703 8.816 1.00 8.58 O ATOM 118 CB THR A 7 -6.680 -6.380 5.518 1.00 9.61 C ATOM 119 OG1 THR A 7 -7.238 -7.617 5.862 1.00 11.78 O ATOM 120 CG2 THR A 7 -6.013 -6.608 4.173 1.00 9.17 C ATOM 0 H THR A 7 -4.465 -7.461 6.813 1.00 7.41 H new ATOM 0 HA THR A 7 -5.578 -4.733 6.352 1.00 7.48 H new ATOM 0 HB THR A 7 -7.444 -5.606 5.441 1.00 9.61 H new ATOM 0 HG1 THR A 7 -6.522 -8.247 6.090 1.00 11.78 H new ATOM 0 HG21 THR A 7 -6.734 -7.037 3.477 1.00 9.17 H new ATOM 0 HG22 THR A 7 -5.651 -5.658 3.781 1.00 9.17 H new ATOM 0 HG23 THR A 7 -5.174 -7.294 4.294 1.00 9.17 H new ATOM 128 N LEU A 8 -7.715 -5.382 8.094 1.00 9.84 N ATOM 129 CA LEU A 8 -8.603 -5.676 9.157 1.00 14.15 C ATOM 130 C LEU A 8 -9.683 -6.768 8.788 1.00 17.37 C ATOM 131 O LEU A 8 -10.606 -7.083 9.511 1.00 17.01 O ATOM 132 CB LEU A 8 -9.405 -4.322 9.558 1.00 16.63 C ATOM 133 CG LEU A 8 -8.480 -3.196 10.250 1.00 18.88 C ATOM 134 CD1 LEU A 8 -9.211 -1.881 10.314 1.00 19.31 C ATOM 135 CD2 LEU A 8 -7.903 -3.660 11.608 1.00 18.59 C ATOM 0 H LEU A 8 -8.078 -4.679 7.451 1.00 9.84 H new ATOM 0 HA LEU A 8 -7.994 -6.064 9.973 1.00 14.15 H new ATOM 0 HB2 LEU A 8 -9.862 -3.903 8.661 1.00 16.63 H new ATOM 0 HB3 LEU A 8 -10.217 -4.580 10.238 1.00 16.63 H new ATOM 0 HG LEU A 8 -7.604 -3.037 9.622 1.00 18.88 H new ATOM 0 HD11 LEU A 8 -8.573 -1.132 10.784 1.00 19.31 H new ATOM 0 HD12 LEU A 8 -9.467 -1.558 9.305 1.00 19.31 H new ATOM 0 HD13 LEU A 8 -10.123 -2.000 10.900 1.00 19.31 H new ATOM 0 HD21 LEU A 8 -7.288 -2.866 12.032 1.00 18.59 H new ATOM 0 HD22 LEU A 8 -8.721 -3.890 12.291 1.00 18.59 H new ATOM 0 HD23 LEU A 8 -7.293 -4.551 11.459 1.00 18.59 H new ATOM 147 N THR A 9 -9.503 -7.465 7.650 1.00 18.33 N ATOM 148 CA THR A 9 -10.495 -8.370 7.057 1.00 19.24 C ATOM 149 C THR A 9 -10.191 -9.866 7.149 1.00 19.48 C ATOM 150 O THR A 9 -10.833 -10.653 6.447 1.00 23.14 O ATOM 151 CB THR A 9 -10.807 -8.051 5.626 1.00 18.97 C ATOM 152 OG1 THR A 9 -9.645 -7.816 4.850 1.00 20.24 O ATOM 153 CG2 THR A 9 -11.638 -6.722 5.602 1.00 19.70 C ATOM 0 H THR A 9 -8.641 -7.410 7.107 1.00 18.33 H new ATOM 0 HA THR A 9 -11.359 -8.177 7.693 1.00 19.24 H new ATOM 0 HB THR A 9 -11.339 -8.906 5.208 1.00 18.97 H new ATOM 0 HG1 THR A 9 -8.849 -8.029 5.380 1.00 20.24 H new ATOM 0 HG21 THR A 9 -11.881 -6.463 4.571 1.00 19.70 H new ATOM 0 HG22 THR A 9 -12.559 -6.859 6.168 1.00 19.70 H new ATOM 0 HG23 THR A 9 -11.053 -5.919 6.049 1.00 19.70 H new ATOM 161 N GLY A 10 -9.367 -10.238 8.056 1.00 19.43 N ATOM 162 CA GLY A 10 -8.896 -11.628 8.219 1.00 18.74 C ATOM 163 C GLY A 10 -7.843 -12.044 7.221 1.00 17.62 C ATOM 164 O GLY A 10 -7.931 -13.171 6.711 1.00 19.74 O ATOM 0 H GLY A 10 -8.971 -9.594 8.741 1.00 19.43 H new ATOM 0 HA2 GLY A 10 -8.495 -11.748 9.225 1.00 18.74 H new ATOM 0 HA3 GLY A 10 -9.749 -12.301 8.133 1.00 18.74 H new ATOM 168 N LYS A 11 -6.852 -11.126 6.922 1.00 13.56 N ATOM 169 CA LYS A 11 -5.937 -11.373 5.841 1.00 11.91 C ATOM 170 C LYS A 11 -4.674 -10.568 5.951 1.00 10.18 C ATOM 171 O LYS A 11 -4.596 -9.504 6.577 1.00 9.10 O ATOM 172 CB LYS A 11 -6.741 -11.079 4.525 1.00 13.43 C ATOM 173 CG LYS A 11 -6.299 -11.858 3.320 1.00 16.69 C ATOM 174 CD LYS A 11 -7.212 -11.753 2.126 1.00 17.92 C ATOM 175 CE LYS A 11 -6.774 -12.690 1.022 1.00 20.81 C ATOM 176 NZ LYS A 11 -7.816 -12.683 -0.029 1.00 21.93 N ATOM 0 H LYS A 11 -6.704 -10.249 7.421 1.00 13.56 H new ATOM 0 HA LYS A 11 -5.583 -12.404 5.856 1.00 11.91 H new ATOM 0 HB2 LYS A 11 -7.795 -11.289 4.707 1.00 13.43 H new ATOM 0 HB3 LYS A 11 -6.662 -10.015 4.300 1.00 13.43 H new ATOM 0 HG2 LYS A 11 -5.305 -11.517 3.030 1.00 16.69 H new ATOM 0 HG3 LYS A 11 -6.208 -12.908 3.598 1.00 16.69 H new ATOM 0 HD2 LYS A 11 -8.234 -11.989 2.424 1.00 17.92 H new ATOM 0 HD3 LYS A 11 -7.216 -10.728 1.757 1.00 17.92 H new ATOM 0 HE2 LYS A 11 -5.816 -12.371 0.610 1.00 20.81 H new ATOM 0 HE3 LYS A 11 -6.634 -13.698 1.412 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 -7.425 -13.077 -0.908 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 -8.624 -13.260 0.280 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 -8.132 -11.707 -0.198 1.00 21.93 H new ATOM 190 N THR A 12 -3.628 -11.134 5.246 1.00 9.63 N ATOM 191 CA THR A 12 -2.388 -10.467 4.958 1.00 9.85 C ATOM 192 C THR A 12 -2.163 -10.830 3.485 1.00 11.66 C ATOM 193 O THR A 12 -2.325 -12.014 3.138 1.00 12.33 O ATOM 194 CB THR A 12 -1.210 -11.040 5.801 1.00 10.85 C ATOM 195 OG1 THR A 12 -1.423 -10.982 7.257 1.00 10.91 O ATOM 196 CG2 THR A 12 0.140 -10.383 5.482 1.00 9.63 C ATOM 0 H THR A 12 -3.667 -12.083 4.875 1.00 9.63 H new ATOM 0 HA THR A 12 -2.428 -9.400 5.177 1.00 9.85 H new ATOM 0 HB THR A 12 -1.183 -12.087 5.500 1.00 10.85 H new ATOM 0 HG1 THR A 12 -0.644 -11.360 7.717 1.00 10.91 H new ATOM 0 HG21 THR A 12 0.917 -10.828 6.104 1.00 9.63 H new ATOM 0 HG22 THR A 12 0.382 -10.540 4.431 1.00 9.63 H new ATOM 0 HG23 THR A 12 0.081 -9.314 5.685 1.00 9.63 H new ATOM 204 N ILE A 13 -1.823 -9.909 2.612 1.00 10.42 N ATOM 205 CA ILE A 13 -1.540 -10.212 1.254 1.00 11.84 C ATOM 206 C ILE A 13 -0.111 -9.970 0.935 1.00 10.55 C ATOM 207 O ILE A 13 0.530 -9.094 1.557 1.00 11.92 O ATOM 208 CB ILE A 13 -2.395 -9.477 0.208 1.00 14.86 C ATOM 209 CG1 ILE A 13 -2.009 -7.982 0.052 1.00 14.87 C ATOM 210 CG2 ILE A 13 -3.865 -9.762 0.686 1.00 17.08 C ATOM 211 CD1 ILE A 13 -2.726 -7.398 -1.173 1.00 16.46 C ATOM 0 H ILE A 13 -1.738 -8.919 2.842 1.00 10.42 H new ATOM 0 HA ILE A 13 -1.797 -11.269 1.178 1.00 11.84 H new ATOM 0 HB ILE A 13 -2.244 -9.828 -0.813 1.00 14.86 H new ATOM 0 HG12 ILE A 13 -2.286 -7.428 0.949 1.00 14.87 H new ATOM 0 HG13 ILE A 13 -0.930 -7.883 -0.063 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -4.568 -9.281 0.007 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -4.044 -10.837 0.691 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -4.004 -9.366 1.692 1.00 17.08 H new ATOM 0 HD11 ILE A 13 -2.457 -6.348 -1.286 1.00 16.46 H new ATOM 0 HD12 ILE A 13 -2.427 -7.947 -2.066 1.00 16.46 H new ATOM 0 HD13 ILE A 13 -3.804 -7.484 -1.039 1.00 16.46 H new ATOM 223 N THR A 14 0.436 -10.788 -0.046 1.00 9.39 N ATOM 224 CA THR A 14 1.850 -10.738 -0.374 1.00 9.63 C ATOM 225 C THR A 14 2.051 -10.166 -1.829 1.00 11.20 C ATOM 226 O THR A 14 1.429 -10.625 -2.807 1.00 11.63 O ATOM 227 CB THR A 14 2.596 -12.097 -0.249 1.00 10.38 C ATOM 228 OG1 THR A 14 2.641 -12.491 1.112 1.00 16.30 O ATOM 229 CG2 THR A 14 4.126 -12.024 -0.563 1.00 11.66 C ATOM 0 H THR A 14 -0.101 -11.463 -0.591 1.00 9.39 H new ATOM 0 HA THR A 14 2.293 -10.078 0.372 1.00 9.63 H new ATOM 0 HB THR A 14 2.058 -12.749 -0.937 1.00 10.38 H new ATOM 0 HG1 THR A 14 3.192 -11.858 1.618 1.00 16.30 H new ATOM 0 HG21 THR A 14 4.568 -13.014 -0.452 1.00 11.66 H new ATOM 0 HG22 THR A 14 4.271 -11.674 -1.585 1.00 11.66 H new ATOM 0 HG23 THR A 14 4.607 -11.333 0.129 1.00 11.66 H new ATOM 237 N LEU A 15 2.916 -9.123 -1.941 1.00 8.29 N ATOM 238 CA LEU A 15 3.177 -8.460 -3.228 1.00 9.03 C ATOM 239 C LEU A 15 4.708 -8.319 -3.487 1.00 8.59 C ATOM 240 O LEU A 15 5.475 -8.180 -2.563 1.00 7.79 O ATOM 241 CB LEU A 15 2.542 -7.121 -3.389 1.00 11.08 C ATOM 242 CG LEU A 15 0.993 -7.109 -3.206 1.00 15.79 C ATOM 243 CD1 LEU A 15 0.570 -5.628 -3.058 1.00 15.88 C ATOM 244 CD2 LEU A 15 0.281 -7.796 -4.374 1.00 15.27 C ATOM 0 H LEU A 15 3.437 -8.732 -1.156 1.00 8.29 H new ATOM 0 HA LEU A 15 2.714 -9.118 -3.963 1.00 9.03 H new ATOM 0 HB2 LEU A 15 2.985 -6.435 -2.667 1.00 11.08 H new ATOM 0 HB3 LEU A 15 2.780 -6.738 -4.381 1.00 11.08 H new ATOM 0 HG LEU A 15 0.705 -7.674 -2.320 1.00 15.79 H new ATOM 0 HD11 LEU A 15 -0.511 -5.570 -2.927 1.00 15.88 H new ATOM 0 HD12 LEU A 15 1.065 -5.193 -2.189 1.00 15.88 H new ATOM 0 HD13 LEU A 15 0.857 -5.076 -3.953 1.00 15.88 H new ATOM 0 HD21 LEU A 15 -0.796 -7.768 -4.211 1.00 15.27 H new ATOM 0 HD22 LEU A 15 0.521 -7.277 -5.302 1.00 15.27 H new ATOM 0 HD23 LEU A 15 0.611 -8.833 -4.442 1.00 15.27 H new ATOM 256 N GLU A 16 5.121 -8.467 -4.767 1.00 11.04 N ATOM 257 CA GLU A 16 6.446 -8.202 -5.258 1.00 11.50 C ATOM 258 C GLU A 16 6.468 -6.869 -5.943 1.00 10.13 C ATOM 259 O GLU A 16 5.582 -6.501 -6.698 1.00 9.83 O ATOM 260 CB GLU A 16 6.956 -9.303 -6.180 1.00 17.22 C ATOM 261 CG GLU A 16 8.359 -8.962 -6.726 1.00 23.33 C ATOM 262 CD GLU A 16 9.128 -10.136 -7.339 1.00 26.99 C ATOM 263 OE1 GLU A 16 9.609 -10.975 -6.536 1.00 28.86 O ATOM 264 OE2 GLU A 16 9.224 -10.223 -8.591 1.00 28.90 O ATOM 0 H GLU A 16 4.491 -8.791 -5.501 1.00 11.04 H new ATOM 0 HA GLU A 16 7.124 -8.181 -4.405 1.00 11.50 H new ATOM 0 HB2 GLU A 16 6.993 -10.248 -5.638 1.00 17.22 H new ATOM 0 HB3 GLU A 16 6.262 -9.438 -7.010 1.00 17.22 H new ATOM 0 HG2 GLU A 16 8.257 -8.183 -7.481 1.00 23.33 H new ATOM 0 HG3 GLU A 16 8.954 -8.544 -5.914 1.00 23.33 H new ATOM 271 N VAL A 17 7.537 -6.081 -5.577 1.00 8.99 N ATOM 272 CA VAL A 17 7.630 -4.648 -5.848 1.00 8.85 C ATOM 273 C VAL A 17 9.123 -4.234 -5.820 1.00 8.04 C ATOM 274 O VAL A 17 9.958 -4.865 -5.180 1.00 8.99 O ATOM 275 CB VAL A 17 7.010 -3.773 -4.770 1.00 9.78 C ATOM 276 CG1 VAL A 17 5.560 -4.179 -4.636 1.00 12.05 C ATOM 277 CG2 VAL A 17 7.695 -3.970 -3.403 1.00 10.54 C ATOM 0 H VAL A 17 8.350 -6.451 -5.084 1.00 8.99 H new ATOM 0 HA VAL A 17 7.117 -4.504 -6.799 1.00 8.85 H new ATOM 0 HB VAL A 17 7.125 -2.728 -5.057 1.00 9.78 H new ATOM 0 HG11 VAL A 17 5.081 -3.570 -3.869 1.00 12.05 H new ATOM 0 HG12 VAL A 17 5.051 -4.029 -5.588 1.00 12.05 H new ATOM 0 HG13 VAL A 17 5.501 -5.230 -4.354 1.00 12.05 H new ATOM 0 HG21 VAL A 17 7.221 -3.326 -2.662 1.00 10.54 H new ATOM 0 HG22 VAL A 17 7.598 -5.011 -3.094 1.00 10.54 H new ATOM 0 HG23 VAL A 17 8.751 -3.713 -3.485 1.00 10.54 H new ATOM 287 N GLU A 18 9.516 -3.174 -6.482 1.00 7.29 N ATOM 288 CA GLU A 18 10.835 -2.565 -6.388 1.00 7.08 C ATOM 289 C GLU A 18 10.730 -1.405 -5.469 1.00 6.45 C ATOM 290 O GLU A 18 9.705 -0.726 -5.298 1.00 5.28 O ATOM 291 CB GLU A 18 11.391 -1.956 -7.740 1.00 10.28 C ATOM 292 CG GLU A 18 11.543 -2.998 -8.862 1.00 12.65 C ATOM 293 CD GLU A 18 12.635 -4.033 -8.596 1.00 14.15 C ATOM 294 OE1 GLU A 18 13.571 -3.734 -7.855 1.00 14.33 O ATOM 295 OE2 GLU A 18 12.518 -5.051 -9.330 1.00 18.17 O ATOM 0 H GLU A 18 8.902 -2.684 -7.133 1.00 7.29 H new ATOM 0 HA GLU A 18 11.504 -3.364 -6.069 1.00 7.08 H new ATOM 0 HB2 GLU A 18 10.720 -1.165 -8.077 1.00 10.28 H new ATOM 0 HB3 GLU A 18 12.359 -1.493 -7.550 1.00 10.28 H new ATOM 0 HG2 GLU A 18 10.592 -3.513 -8.998 1.00 12.65 H new ATOM 0 HG3 GLU A 18 11.763 -2.483 -9.797 1.00 12.65 H new ATOM 302 N PRO A 19 11.788 -1.030 -4.758 1.00 7.24 N ATOM 303 CA PRO A 19 11.783 0.220 -3.930 1.00 7.07 C ATOM 304 C PRO A 19 11.304 1.465 -4.690 1.00 6.65 C ATOM 305 O PRO A 19 10.652 2.354 -4.102 1.00 6.37 O ATOM 306 CB PRO A 19 13.247 0.307 -3.471 1.00 7.61 C ATOM 307 CG PRO A 19 13.660 -1.145 -3.346 1.00 8.16 C ATOM 308 CD PRO A 19 12.978 -1.869 -4.524 1.00 7.49 C ATOM 0 HA PRO A 19 11.073 0.183 -3.104 1.00 7.07 H new ATOM 0 HB2 PRO A 19 13.864 0.840 -4.194 1.00 7.61 H new ATOM 0 HB3 PRO A 19 13.340 0.835 -2.522 1.00 7.61 H new ATOM 0 HG2 PRO A 19 14.744 -1.251 -3.395 1.00 8.16 H new ATOM 0 HG3 PRO A 19 13.342 -1.563 -2.391 1.00 8.16 H new ATOM 0 HD2 PRO A 19 13.623 -1.915 -5.402 1.00 7.49 H new ATOM 0 HD3 PRO A 19 12.710 -2.895 -4.271 1.00 7.49 H new ATOM 316 N SER A 20 11.678 1.598 -5.969 1.00 6.80 N ATOM 317 CA SER A 20 11.361 2.718 -6.868 1.00 6.28 C ATOM 318 C SER A 20 9.939 2.758 -7.365 1.00 8.45 C ATOM 319 O SER A 20 9.498 3.708 -7.972 1.00 7.26 O ATOM 320 CB SER A 20 12.285 2.690 -8.074 1.00 8.57 C ATOM 321 OG SER A 20 12.376 1.364 -8.578 1.00 11.13 O ATOM 0 H SER A 20 12.243 0.886 -6.432 1.00 6.80 H new ATOM 0 HA SER A 20 11.503 3.612 -6.260 1.00 6.28 H new ATOM 0 HB2 SER A 20 11.908 3.358 -8.848 1.00 8.57 H new ATOM 0 HB3 SER A 20 13.275 3.052 -7.794 1.00 8.57 H new ATOM 0 HG SER A 20 12.971 1.350 -9.356 1.00 11.13 H new ATOM 327 N ASP A 21 9.128 1.703 -7.086 1.00 7.50 N ATOM 328 CA ASP A 21 7.734 1.597 -7.369 1.00 7.70 C ATOM 329 C ASP A 21 6.924 2.598 -6.545 1.00 7.08 C ATOM 330 O ASP A 21 7.080 2.775 -5.295 1.00 8.11 O ATOM 331 CB ASP A 21 7.189 0.177 -7.198 1.00 11.00 C ATOM 332 CG ASP A 21 7.557 -0.751 -8.285 1.00 15.32 C ATOM 333 OD1 ASP A 21 7.800 -0.276 -9.417 1.00 18.03 O ATOM 334 OD2 ASP A 21 7.435 -2.006 -8.112 1.00 14.36 O ATOM 0 H ASP A 21 9.488 0.866 -6.627 1.00 7.50 H new ATOM 0 HA ASP A 21 7.620 1.844 -8.425 1.00 7.70 H new ATOM 0 HB2 ASP A 21 7.552 -0.227 -6.253 1.00 11.00 H new ATOM 0 HB3 ASP A 21 6.102 0.224 -7.129 1.00 11.00 H new ATOM 339 N THR A 22 5.945 3.281 -7.217 1.00 5.37 N ATOM 340 CA THR A 22 5.148 4.295 -6.559 1.00 6.01 C ATOM 341 C THR A 22 4.053 3.648 -5.790 1.00 8.01 C ATOM 342 O THR A 22 3.697 2.484 -5.940 1.00 8.11 O ATOM 343 CB THR A 22 4.439 5.294 -7.523 1.00 8.92 C ATOM 344 OG1 THR A 22 3.771 4.806 -8.692 1.00 10.22 O ATOM 345 CG2 THR A 22 5.567 6.162 -8.163 1.00 9.65 C ATOM 0 H THR A 22 5.713 3.130 -8.199 1.00 5.37 H new ATOM 0 HA THR A 22 5.860 4.844 -5.942 1.00 6.01 H new ATOM 0 HB THR A 22 3.685 5.745 -6.878 1.00 8.92 H new ATOM 0 HG1 THR A 22 3.380 5.558 -9.183 1.00 10.22 H new ATOM 0 HG21 THR A 22 5.125 6.883 -8.851 1.00 9.65 H new ATOM 0 HG22 THR A 22 6.107 6.692 -7.379 1.00 9.65 H new ATOM 0 HG23 THR A 22 6.258 5.518 -8.707 1.00 9.65 H new ATOM 353 N ILE A 23 3.532 4.418 -4.841 1.00 8.32 N ATOM 354 CA ILE A 23 2.403 3.994 -4.003 1.00 9.92 C ATOM 355 C ILE A 23 1.057 3.820 -4.880 1.00 10.01 C ATOM 356 O ILE A 23 0.345 2.893 -4.625 1.00 8.71 O ATOM 357 CB ILE A 23 2.121 4.925 -2.907 1.00 10.78 C ATOM 358 CG1 ILE A 23 3.275 5.138 -2.004 1.00 11.38 C ATOM 359 CG2 ILE A 23 0.894 4.434 -2.043 1.00 10.90 C ATOM 360 CD1 ILE A 23 3.993 3.830 -1.625 1.00 12.30 C ATOM 0 H ILE A 23 3.876 5.354 -4.627 1.00 8.32 H new ATOM 0 HA ILE A 23 2.704 3.038 -3.575 1.00 9.92 H new ATOM 0 HB ILE A 23 1.891 5.874 -3.391 1.00 10.78 H new ATOM 0 HG12 ILE A 23 3.986 5.810 -2.485 1.00 11.38 H new ATOM 0 HG13 ILE A 23 2.932 5.634 -1.096 1.00 11.38 H new ATOM 0 HG21 ILE A 23 0.709 5.145 -1.238 1.00 10.90 H new ATOM 0 HG22 ILE A 23 0.009 4.363 -2.675 1.00 10.90 H new ATOM 0 HG23 ILE A 23 1.116 3.455 -1.619 1.00 10.90 H new ATOM 0 HD11 ILE A 23 4.829 4.053 -0.962 1.00 12.30 H new ATOM 0 HD12 ILE A 23 3.294 3.165 -1.117 1.00 12.30 H new ATOM 0 HD13 ILE A 23 4.365 3.344 -2.527 1.00 12.30 H new ATOM 372 N GLU A 24 0.967 4.663 -5.942 1.00 9.54 N ATOM 373 CA GLU A 24 0.114 4.451 -7.068 1.00 11.81 C ATOM 374 C GLU A 24 0.222 3.038 -7.734 1.00 11.14 C ATOM 375 O GLU A 24 -0.832 2.358 -7.861 1.00 10.62 O ATOM 376 CB GLU A 24 0.284 5.621 -8.071 1.00 19.24 C ATOM 377 CG GLU A 24 -0.599 5.580 -9.323 1.00 27.76 C ATOM 378 CD GLU A 24 -0.385 6.856 -10.093 1.00 32.92 C ATOM 379 OE1 GLU A 24 -0.949 7.843 -9.641 1.00 34.80 O ATOM 380 OE2 GLU A 24 0.354 6.773 -11.116 1.00 36.51 O ATOM 0 H GLU A 24 1.513 5.522 -6.009 1.00 9.54 H new ATOM 0 HA GLU A 24 -0.910 4.450 -6.693 1.00 11.81 H new ATOM 0 HB2 GLU A 24 0.086 6.554 -7.544 1.00 19.24 H new ATOM 0 HB3 GLU A 24 1.326 5.650 -8.389 1.00 19.24 H new ATOM 0 HG2 GLU A 24 -0.345 4.717 -9.939 1.00 27.76 H new ATOM 0 HG3 GLU A 24 -1.648 5.475 -9.045 1.00 27.76 H new ATOM 387 N ASN A 25 1.486 2.629 -8.027 1.00 9.43 N ATOM 388 CA ASN A 25 1.767 1.319 -8.547 1.00 10.96 C ATOM 389 C ASN A 25 1.449 0.207 -7.558 1.00 9.68 C ATOM 390 O ASN A 25 0.838 -0.775 -7.968 1.00 9.33 O ATOM 391 CB ASN A 25 3.265 1.165 -8.910 1.00 16.78 C ATOM 392 CG ASN A 25 3.477 0.145 -10.038 1.00 22.31 C ATOM 393 OD1 ASN A 25 3.879 -0.994 -9.892 1.00 25.66 O ATOM 394 ND2 ASN A 25 3.224 0.689 -11.251 1.00 24.70 N ATOM 0 H ASN A 25 2.312 3.213 -7.901 1.00 9.43 H new ATOM 0 HA ASN A 25 1.130 1.227 -9.427 1.00 10.96 H new ATOM 0 HB2 ASN A 25 3.666 2.132 -9.214 1.00 16.78 H new ATOM 0 HB3 ASN A 25 3.822 0.852 -8.027 1.00 16.78 H new ATOM 0 HD21 ASN A 25 3.369 0.138 -12.097 1.00 24.70 H new ATOM 0 HD22 ASN A 25 2.888 1.650 -11.319 1.00 24.70 H new ATOM 401 N VAL A 26 1.747 0.349 -6.217 1.00 6.52 N ATOM 402 CA VAL A 26 1.456 -0.788 -5.301 1.00 5.53 C ATOM 403 C VAL A 26 -0.059 -0.974 -5.072 1.00 4.42 C ATOM 404 O VAL A 26 -0.593 -2.085 -5.026 1.00 3.40 O ATOM 405 CB VAL A 26 2.254 -0.744 -3.973 1.00 3.86 C ATOM 406 CG1 VAL A 26 1.944 -1.833 -2.949 1.00 7.25 C ATOM 407 CG2 VAL A 26 3.676 -0.812 -4.400 1.00 8.12 C ATOM 0 H VAL A 26 2.157 1.177 -5.784 1.00 6.52 H new ATOM 0 HA VAL A 26 1.815 -1.678 -5.818 1.00 5.53 H new ATOM 0 HB VAL A 26 1.980 0.160 -3.430 1.00 3.86 H new ATOM 0 HG11 VAL A 26 2.568 -1.691 -2.066 1.00 7.25 H new ATOM 0 HG12 VAL A 26 0.893 -1.776 -2.664 1.00 7.25 H new ATOM 0 HG13 VAL A 26 2.149 -2.811 -3.384 1.00 7.25 H new ATOM 0 HG21 VAL A 26 4.321 -0.787 -3.522 1.00 8.12 H new ATOM 0 HG22 VAL A 26 3.847 -1.738 -4.949 1.00 8.12 H new ATOM 0 HG23 VAL A 26 3.904 0.039 -5.042 1.00 8.12 H new ATOM 417 N LYS A 27 -0.756 0.178 -5.039 1.00 2.64 N ATOM 418 CA LYS A 27 -2.207 0.234 -4.871 1.00 4.14 C ATOM 419 C LYS A 27 -2.891 -0.453 -6.017 1.00 5.58 C ATOM 420 O LYS A 27 -3.874 -1.144 -5.851 1.00 4.11 O ATOM 421 CB LYS A 27 -2.821 1.662 -4.701 1.00 3.97 C ATOM 422 CG LYS A 27 -2.493 2.166 -3.265 1.00 7.45 C ATOM 423 CD LYS A 27 -3.348 3.422 -2.780 1.00 9.02 C ATOM 424 CE LYS A 27 -3.035 4.736 -3.498 1.00 12.90 C ATOM 425 NZ LYS A 27 -3.858 5.834 -2.859 1.00 15.47 N ATOM 0 H LYS A 27 -0.320 1.095 -5.129 1.00 2.64 H new ATOM 0 HA LYS A 27 -2.384 -0.279 -3.926 1.00 4.14 H new ATOM 0 HB2 LYS A 27 -2.410 2.343 -5.446 1.00 3.97 H new ATOM 0 HB3 LYS A 27 -3.899 1.633 -4.856 1.00 3.97 H new ATOM 0 HG2 LYS A 27 -2.650 1.346 -2.564 1.00 7.45 H new ATOM 0 HG3 LYS A 27 -1.435 2.426 -3.220 1.00 7.45 H new ATOM 0 HD2 LYS A 27 -4.406 3.196 -2.914 1.00 9.02 H new ATOM 0 HD3 LYS A 27 -3.185 3.562 -1.711 1.00 9.02 H new ATOM 0 HE2 LYS A 27 -1.972 4.966 -3.423 1.00 12.90 H new ATOM 0 HE3 LYS A 27 -3.270 4.654 -4.559 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 -3.407 6.754 -3.036 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 -4.814 5.833 -3.267 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 -3.919 5.670 -1.834 1.00 15.47 H new ATOM 439 N ALA A 28 -2.365 -0.198 -7.178 1.00 6.61 N ATOM 440 CA ALA A 28 -2.729 -0.851 -8.427 1.00 7.74 C ATOM 441 C ALA A 28 -2.420 -2.357 -8.416 1.00 9.17 C ATOM 442 O ALA A 28 -3.251 -3.130 -8.942 1.00 11.45 O ATOM 443 CB ALA A 28 -1.933 -0.146 -9.570 1.00 7.68 C ATOM 0 H ALA A 28 -1.634 0.503 -7.299 1.00 6.61 H new ATOM 0 HA ALA A 28 -3.805 -0.762 -8.576 1.00 7.74 H new ATOM 0 HB1 ALA A 28 -2.180 -0.610 -10.525 1.00 7.68 H new ATOM 0 HB2 ALA A 28 -2.198 0.911 -9.600 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -0.864 -0.246 -9.384 1.00 7.68 H new ATOM 449 N LYS A 29 -1.343 -2.849 -7.797 1.00 8.96 N ATOM 450 CA LYS A 29 -1.213 -4.299 -7.605 1.00 7.90 C ATOM 451 C LYS A 29 -2.298 -4.894 -6.638 1.00 6.92 C ATOM 452 O LYS A 29 -2.882 -5.958 -6.854 1.00 6.87 O ATOM 453 CB LYS A 29 0.223 -4.592 -7.083 1.00 10.28 C ATOM 454 CG LYS A 29 1.334 -4.377 -8.076 1.00 14.94 C ATOM 455 CD LYS A 29 2.692 -4.578 -7.450 1.00 19.69 C ATOM 456 CE LYS A 29 3.924 -4.017 -8.170 1.00 22.63 C ATOM 457 NZ LYS A 29 4.209 -4.409 -9.539 1.00 24.98 N ATOM 0 H LYS A 29 -0.573 -2.289 -7.431 1.00 8.96 H new ATOM 0 HA LYS A 29 -1.381 -4.790 -8.564 1.00 7.90 H new ATOM 0 HB2 LYS A 29 0.410 -3.961 -6.214 1.00 10.28 H new ATOM 0 HB3 LYS A 29 0.261 -5.626 -6.740 1.00 10.28 H new ATOM 0 HG2 LYS A 29 1.213 -5.067 -8.911 1.00 14.94 H new ATOM 0 HG3 LYS A 29 1.267 -3.368 -8.483 1.00 14.94 H new ATOM 0 HD2 LYS A 29 2.664 -4.140 -6.452 1.00 19.69 H new ATOM 0 HD3 LYS A 29 2.842 -5.650 -7.324 1.00 19.69 H new ATOM 0 HE2 LYS A 29 3.841 -2.930 -8.155 1.00 22.63 H new ATOM 0 HE3 LYS A 29 4.796 -4.278 -7.570 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 5.076 -3.935 -9.863 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 4.340 -5.440 -9.585 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 3.415 -4.134 -10.151 1.00 24.98 H new ATOM 471 N ILE A 30 -2.599 -4.175 -5.562 1.00 4.57 N ATOM 472 CA ILE A 30 -3.712 -4.542 -4.636 1.00 5.58 C ATOM 473 C ILE A 30 -5.084 -4.487 -5.355 1.00 7.26 C ATOM 474 O ILE A 30 -5.953 -5.348 -5.195 1.00 9.46 O ATOM 475 CB ILE A 30 -3.690 -3.473 -3.413 1.00 5.36 C ATOM 476 CG1 ILE A 30 -2.326 -3.461 -2.613 1.00 2.94 C ATOM 477 CG2 ILE A 30 -4.849 -3.876 -2.488 1.00 2.78 C ATOM 478 CD1 ILE A 30 -2.042 -2.305 -1.724 1.00 2.00 C ATOM 0 H ILE A 30 -2.097 -3.329 -5.292 1.00 4.57 H new ATOM 0 HA ILE A 30 -3.575 -5.562 -4.277 1.00 5.58 H new ATOM 0 HB ILE A 30 -3.795 -2.462 -3.806 1.00 5.36 H new ATOM 0 HG12 ILE A 30 -2.289 -4.365 -2.005 1.00 2.94 H new ATOM 0 HG13 ILE A 30 -1.515 -3.531 -3.338 1.00 2.94 H new ATOM 0 HG21 ILE A 30 -4.891 -3.193 -1.639 1.00 2.78 H new ATOM 0 HG22 ILE A 30 -5.788 -3.828 -3.039 1.00 2.78 H new ATOM 0 HG23 ILE A 30 -4.691 -4.893 -2.128 1.00 2.78 H new ATOM 0 HD11 ILE A 30 -1.072 -2.443 -1.247 1.00 2.00 H new ATOM 0 HD12 ILE A 30 -2.030 -1.388 -2.313 1.00 2.00 H new ATOM 0 HD13 ILE A 30 -2.816 -2.235 -0.960 1.00 2.00 H new ATOM 490 N GLN A 31 -5.292 -3.521 -6.246 1.00 7.06 N ATOM 491 CA GLN A 31 -6.455 -3.547 -7.056 1.00 8.67 C ATOM 492 C GLN A 31 -6.601 -4.796 -7.921 1.00 10.90 C ATOM 493 O GLN A 31 -7.624 -5.484 -7.996 1.00 9.63 O ATOM 494 CB GLN A 31 -6.478 -2.280 -7.882 1.00 9.12 C ATOM 495 CG GLN A 31 -7.660 -2.221 -8.955 1.00 10.76 C ATOM 496 CD GLN A 31 -7.397 -1.138 -9.998 1.00 13.78 C ATOM 497 OE1 GLN A 31 -8.315 -0.364 -10.136 1.00 14.48 O ATOM 498 NE2 GLN A 31 -6.287 -1.136 -10.723 1.00 14.76 N ATOM 0 H GLN A 31 -4.667 -2.731 -6.407 1.00 7.06 H new ATOM 0 HA GLN A 31 -7.321 -3.593 -6.395 1.00 8.67 H new ATOM 0 HB2 GLN A 31 -6.567 -1.424 -7.213 1.00 9.12 H new ATOM 0 HB3 GLN A 31 -5.525 -2.181 -8.402 1.00 9.12 H new ATOM 0 HG2 GLN A 31 -7.758 -3.189 -9.447 1.00 10.76 H new ATOM 0 HG3 GLN A 31 -8.605 -2.023 -8.450 1.00 10.76 H new ATOM 0 HE21 GLN A 31 -5.558 -1.826 -10.542 1.00 14.76 H new ATOM 0 HE22 GLN A 31 -6.162 -0.444 -11.462 1.00 14.76 H new ATOM 507 N ASP A 32 -5.515 -5.181 -8.572 1.00 10.93 N ATOM 508 CA ASP A 32 -5.397 -6.439 -9.355 1.00 14.01 C ATOM 509 C ASP A 32 -5.541 -7.709 -8.492 1.00 14.04 C ATOM 510 O ASP A 32 -6.249 -8.642 -8.853 1.00 13.39 O ATOM 511 CB ASP A 32 -4.013 -6.348 -10.022 1.00 18.01 C ATOM 512 CG ASP A 32 -3.649 -7.536 -10.893 1.00 24.33 C ATOM 513 OD1 ASP A 32 -4.399 -7.727 -11.908 1.00 25.17 O ATOM 514 OD2 ASP A 32 -2.674 -8.251 -10.656 1.00 26.29 O ATOM 0 H ASP A 32 -4.660 -4.626 -8.582 1.00 10.93 H new ATOM 0 HA ASP A 32 -6.205 -6.530 -10.081 1.00 14.01 H new ATOM 0 HB2 ASP A 32 -3.977 -5.444 -10.630 1.00 18.01 H new ATOM 0 HB3 ASP A 32 -3.257 -6.240 -9.245 1.00 18.01 H new ATOM 519 N LYS A 33 -4.939 -7.670 -7.270 1.00 14.22 N ATOM 520 CA LYS A 33 -5.073 -8.789 -6.323 1.00 14.00 C ATOM 521 C LYS A 33 -6.444 -8.968 -5.671 1.00 12.37 C ATOM 522 O LYS A 33 -7.112 -10.004 -5.804 1.00 12.17 O ATOM 523 CB LYS A 33 -3.915 -8.718 -5.294 1.00 18.62 C ATOM 524 CG LYS A 33 -3.725 -10.051 -4.544 1.00 24.00 C ATOM 525 CD LYS A 33 -2.314 -10.228 -4.113 1.00 27.61 C ATOM 526 CE LYS A 33 -1.757 -11.674 -4.355 1.00 27.64 C ATOM 527 NZ LYS A 33 -1.527 -11.966 -5.786 1.00 30.06 N ATOM 0 H LYS A 33 -4.372 -6.892 -6.933 1.00 14.22 H new ATOM 0 HA LYS A 33 -4.995 -9.701 -6.915 1.00 14.00 H new ATOM 0 HB2 LYS A 33 -2.990 -8.456 -5.807 1.00 18.62 H new ATOM 0 HB3 LYS A 33 -4.117 -7.924 -4.576 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -4.380 -10.078 -3.673 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -4.018 -10.879 -5.189 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -1.688 -9.513 -4.647 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -2.235 -9.991 -3.052 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -0.821 -11.794 -3.809 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -2.459 -12.402 -3.948 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 -1.159 -12.933 -5.888 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -2.423 -11.879 -6.306 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -0.836 -11.291 -6.171 1.00 30.06 H new ATOM 541 N GLU A 34 -6.992 -7.870 -5.023 1.00 10.11 N ATOM 542 CA GLU A 34 -8.207 -8.027 -4.228 1.00 10.07 C ATOM 543 C GLU A 34 -9.463 -7.359 -4.768 1.00 9.32 C ATOM 544 O GLU A 34 -10.554 -7.496 -4.173 1.00 11.61 O ATOM 545 CB GLU A 34 -7.915 -7.566 -2.819 1.00 14.77 C ATOM 546 CG GLU A 34 -6.833 -8.436 -2.042 1.00 18.75 C ATOM 547 CD GLU A 34 -7.322 -9.859 -1.715 1.00 22.28 C ATOM 548 OE1 GLU A 34 -8.177 -10.033 -0.846 1.00 21.95 O ATOM 549 OE2 GLU A 34 -6.879 -10.859 -2.374 1.00 25.19 O ATOM 0 H GLU A 34 -6.609 -6.925 -5.052 1.00 10.11 H new ATOM 0 HA GLU A 34 -8.456 -9.087 -4.269 1.00 10.07 H new ATOM 0 HB2 GLU A 34 -7.572 -6.532 -2.854 1.00 14.77 H new ATOM 0 HB3 GLU A 34 -8.844 -7.574 -2.249 1.00 14.77 H new ATOM 0 HG2 GLU A 34 -5.927 -8.499 -2.644 1.00 18.75 H new ATOM 0 HG3 GLU A 34 -6.565 -7.929 -1.115 1.00 18.75 H new ATOM 556 N GLY A 35 -9.378 -6.600 -5.899 1.00 7.22 N ATOM 557 CA GLY A 35 -10.431 -5.877 -6.643 1.00 6.29 C ATOM 558 C GLY A 35 -10.783 -4.525 -6.064 1.00 6.93 C ATOM 559 O GLY A 35 -11.833 -3.924 -6.380 1.00 7.41 O ATOM 0 H GLY A 35 -8.473 -6.472 -6.352 1.00 7.22 H new ATOM 0 HA2 GLY A 35 -10.105 -5.744 -7.675 1.00 6.29 H new ATOM 0 HA3 GLY A 35 -11.330 -6.493 -6.670 1.00 6.29 H new ATOM 563 N ILE A 36 -9.986 -3.975 -5.112 1.00 5.86 N ATOM 564 CA ILE A 36 -10.325 -2.860 -4.268 1.00 6.07 C ATOM 565 C ILE A 36 -9.841 -1.546 -4.920 1.00 6.36 C ATOM 566 O ILE A 36 -8.665 -1.482 -5.387 1.00 6.18 O ATOM 567 CB ILE A 36 -9.637 -2.984 -2.917 1.00 7.47 C ATOM 568 CG1 ILE A 36 -9.932 -4.370 -2.238 1.00 8.52 C ATOM 569 CG2 ILE A 36 -9.929 -1.784 -1.974 1.00 7.36 C ATOM 570 CD1 ILE A 36 -8.982 -4.514 -1.044 1.00 9.49 C ATOM 0 H ILE A 36 -9.050 -4.333 -4.924 1.00 5.86 H new ATOM 0 HA ILE A 36 -11.407 -2.854 -4.138 1.00 6.07 H new ATOM 0 HB ILE A 36 -8.565 -2.947 -3.112 1.00 7.47 H new ATOM 0 HG12 ILE A 36 -10.970 -4.422 -1.910 1.00 8.52 H new ATOM 0 HG13 ILE A 36 -9.781 -5.184 -2.947 1.00 8.52 H new ATOM 0 HG21 ILE A 36 -9.410 -1.931 -1.027 1.00 7.36 H new ATOM 0 HG22 ILE A 36 -9.580 -0.862 -2.439 1.00 7.36 H new ATOM 0 HG23 ILE A 36 -11.002 -1.716 -1.794 1.00 7.36 H new ATOM 0 HD11 ILE A 36 -9.162 -5.469 -0.549 1.00 9.49 H new ATOM 0 HD12 ILE A 36 -7.950 -4.475 -1.393 1.00 9.49 H new ATOM 0 HD13 ILE A 36 -9.158 -3.701 -0.339 1.00 9.49 H new ATOM 582 N PRO A 37 -10.662 -0.555 -5.108 1.00 8.65 N ATOM 583 CA PRO A 37 -10.263 0.673 -5.774 1.00 9.18 C ATOM 584 C PRO A 37 -8.988 1.378 -5.258 1.00 9.85 C ATOM 585 O PRO A 37 -8.921 1.489 -4.015 1.00 8.51 O ATOM 586 CB PRO A 37 -11.436 1.596 -5.696 1.00 11.42 C ATOM 587 CG PRO A 37 -12.701 0.705 -5.619 1.00 9.27 C ATOM 588 CD PRO A 37 -12.120 -0.615 -5.010 1.00 8.33 C ATOM 0 HA PRO A 37 -9.981 0.398 -6.790 1.00 9.18 H new ATOM 0 HB2 PRO A 37 -11.363 2.241 -4.820 1.00 11.42 H new ATOM 0 HB3 PRO A 37 -11.474 2.247 -6.569 1.00 11.42 H new ATOM 0 HG2 PRO A 37 -13.473 1.143 -4.986 1.00 9.27 H new ATOM 0 HG3 PRO A 37 -13.148 0.542 -6.600 1.00 9.27 H new ATOM 0 HD2 PRO A 37 -12.428 -0.722 -3.970 1.00 8.33 H new ATOM 0 HD3 PRO A 37 -12.503 -1.483 -5.547 1.00 8.33 H new ATOM 596 N PRO A 38 -8.023 1.874 -5.991 1.00 8.71 N ATOM 597 CA PRO A 38 -6.910 2.602 -5.442 1.00 9.08 C ATOM 598 C PRO A 38 -7.253 3.875 -4.707 1.00 9.28 C ATOM 599 O PRO A 38 -6.594 4.179 -3.717 1.00 6.50 O ATOM 600 CB PRO A 38 -6.027 2.898 -6.628 1.00 10.31 C ATOM 601 CG PRO A 38 -6.226 1.668 -7.556 1.00 10.81 C ATOM 602 CD PRO A 38 -7.686 1.359 -7.337 1.00 12.00 C ATOM 0 HA PRO A 38 -6.438 1.996 -4.668 1.00 9.08 H new ATOM 0 HB2 PRO A 38 -6.320 3.824 -7.123 1.00 10.31 H new ATOM 0 HB3 PRO A 38 -4.984 3.011 -6.332 1.00 10.31 H new ATOM 0 HG2 PRO A 38 -6.008 1.901 -8.598 1.00 10.81 H new ATOM 0 HG3 PRO A 38 -5.583 0.834 -7.275 1.00 10.81 H new ATOM 0 HD2 PRO A 38 -8.302 1.834 -8.100 1.00 12.00 H new ATOM 0 HD3 PRO A 38 -7.870 0.287 -7.400 1.00 12.00 H new ATOM 610 N ASP A 39 -8.286 4.615 -5.121 1.00 11.20 N ATOM 611 CA ASP A 39 -8.887 5.664 -4.343 1.00 14.96 C ATOM 612 C ASP A 39 -9.425 5.303 -2.953 1.00 13.99 C ATOM 613 O ASP A 39 -9.408 6.117 -2.000 1.00 13.75 O ATOM 614 CB ASP A 39 -10.034 6.244 -5.206 1.00 24.16 C ATOM 615 CG ASP A 39 -9.492 6.679 -6.601 1.00 31.06 C ATOM 616 OD1 ASP A 39 -9.243 5.800 -7.408 1.00 35.55 O ATOM 617 OD2 ASP A 39 -9.378 7.899 -6.855 1.00 34.22 O ATOM 0 H ASP A 39 -8.727 4.485 -6.032 1.00 11.20 H new ATOM 0 HA ASP A 39 -8.086 6.366 -4.114 1.00 14.96 H new ATOM 0 HB2 ASP A 39 -10.819 5.498 -5.329 1.00 24.16 H new ATOM 0 HB3 ASP A 39 -10.483 7.098 -4.700 1.00 24.16 H new ATOM 622 N GLN A 40 -9.978 4.091 -2.819 1.00 11.60 N ATOM 623 CA GLN A 40 -10.387 3.519 -1.587 1.00 10.76 C ATOM 624 C GLN A 40 -9.283 3.156 -0.604 1.00 8.01 C ATOM 625 O GLN A 40 -9.409 3.223 0.611 1.00 8.96 O ATOM 626 CB GLN A 40 -11.309 2.326 -1.803 1.00 11.14 C ATOM 627 CG GLN A 40 -12.001 1.832 -0.580 1.00 14.85 C ATOM 628 CD GLN A 40 -13.001 0.736 -0.864 1.00 16.11 C ATOM 629 OE1 GLN A 40 -12.727 -0.428 -0.551 1.00 20.52 O ATOM 630 NE2 GLN A 40 -14.208 1.031 -1.396 1.00 18.16 N ATOM 0 H GLN A 40 -10.148 3.478 -3.617 1.00 11.60 H new ATOM 0 HA GLN A 40 -10.926 4.335 -1.106 1.00 10.76 H new ATOM 0 HB2 GLN A 40 -12.062 2.598 -2.543 1.00 11.14 H new ATOM 0 HB3 GLN A 40 -10.726 1.508 -2.227 1.00 11.14 H new ATOM 0 HG2 GLN A 40 -11.257 1.463 0.126 1.00 14.85 H new ATOM 0 HG3 GLN A 40 -12.512 2.665 -0.098 1.00 14.85 H new ATOM 0 HE21 GLN A 40 -14.431 1.993 -1.653 1.00 18.16 H new ATOM 0 HE22 GLN A 40 -14.896 0.292 -1.540 1.00 18.16 H new ATOM 639 N GLN A 41 -8.141 2.744 -1.107 1.00 6.52 N ATOM 640 CA GLN A 41 -7.082 2.233 -0.242 1.00 3.87 C ATOM 641 C GLN A 41 -6.282 3.341 0.399 1.00 4.79 C ATOM 642 O GLN A 41 -5.690 4.199 -0.278 1.00 6.34 O ATOM 643 CB GLN A 41 -6.096 1.396 -1.100 1.00 4.20 C ATOM 644 CG GLN A 41 -6.771 0.198 -1.761 1.00 3.20 C ATOM 645 CD GLN A 41 -5.828 -0.408 -2.777 1.00 4.89 C ATOM 646 OE1 GLN A 41 -4.648 -0.351 -2.606 1.00 5.21 O ATOM 647 NE2 GLN A 41 -6.396 -0.973 -3.885 1.00 7.13 N ATOM 0 H GLN A 41 -7.915 2.749 -2.102 1.00 6.52 H new ATOM 0 HA GLN A 41 -7.559 1.642 0.540 1.00 3.87 H new ATOM 0 HB2 GLN A 41 -5.658 2.032 -1.869 1.00 4.20 H new ATOM 0 HB3 GLN A 41 -5.278 1.047 -0.471 1.00 4.20 H new ATOM 0 HG2 GLN A 41 -7.039 -0.544 -1.009 1.00 3.20 H new ATOM 0 HG3 GLN A 41 -7.696 0.509 -2.246 1.00 3.20 H new ATOM 0 HE21 GLN A 41 -7.411 -0.996 -3.982 1.00 7.13 H new ATOM 0 HE22 GLN A 41 -5.805 -1.372 -4.614 1.00 7.13 H new ATOM 656 N ARG A 42 -6.283 3.361 1.731 1.00 5.73 N ATOM 657 CA ARG A 42 -5.483 4.205 2.565 1.00 6.97 C ATOM 658 C ARG A 42 -4.360 3.325 3.129 1.00 7.15 C ATOM 659 O ARG A 42 -4.458 2.628 4.192 1.00 7.33 O ATOM 660 CB ARG A 42 -6.254 4.794 3.817 1.00 13.23 C ATOM 661 CG ARG A 42 -7.216 5.936 3.443 1.00 21.27 C ATOM 662 CD ARG A 42 -8.054 6.360 4.620 1.00 26.14 C ATOM 663 NE ARG A 42 -8.848 7.555 4.048 1.00 32.26 N ATOM 664 CZ ARG A 42 -9.681 8.350 4.741 1.00 34.32 C ATOM 665 NH1 ARG A 42 -9.976 8.046 6.022 1.00 35.30 N ATOM 666 NH2 ARG A 42 -10.200 9.378 4.156 1.00 36.39 N ATOM 0 H ARG A 42 -6.886 2.743 2.274 1.00 5.73 H new ATOM 0 HA ARG A 42 -5.150 5.045 1.955 1.00 6.97 H new ATOM 0 HB2 ARG A 42 -6.816 3.995 4.300 1.00 13.23 H new ATOM 0 HB3 ARG A 42 -5.530 5.159 4.545 1.00 13.23 H new ATOM 0 HG2 ARG A 42 -6.645 6.789 3.076 1.00 21.27 H new ATOM 0 HG3 ARG A 42 -7.866 5.614 2.630 1.00 21.27 H new ATOM 0 HD2 ARG A 42 -8.712 5.560 4.959 1.00 26.14 H new ATOM 0 HD3 ARG A 42 -7.440 6.651 5.472 1.00 26.14 H new ATOM 0 HE ARG A 42 -8.730 7.759 3.056 1.00 32.26 H new ATOM 0 HH11 ARG A 42 -9.568 7.219 6.457 1.00 35.30 H new ATOM 0 HH12 ARG A 42 -10.607 8.644 6.556 1.00 35.30 H new ATOM 0 HH21 ARG A 42 -9.976 9.577 3.181 1.00 36.39 H new ATOM 0 HH22 ARG A 42 -10.834 9.991 4.669 1.00 36.39 H new ATOM 680 N LEU A 43 -3.219 3.375 2.402 1.00 4.65 N ATOM 681 CA LEU A 43 -1.949 2.792 2.781 1.00 3.51 C ATOM 682 C LEU A 43 -1.216 3.479 3.868 1.00 5.56 C ATOM 683 O LEU A 43 -0.997 4.702 3.836 1.00 4.19 O ATOM 684 CB LEU A 43 -0.967 2.480 1.561 1.00 3.74 C ATOM 685 CG LEU A 43 -1.379 1.423 0.557 1.00 6.32 C ATOM 686 CD1 LEU A 43 -0.270 0.957 -0.381 1.00 9.55 C ATOM 687 CD2 LEU A 43 -1.914 0.193 1.306 1.00 6.41 C ATOM 0 H LEU A 43 -3.177 3.848 1.499 1.00 4.65 H new ATOM 0 HA LEU A 43 -2.280 1.839 3.194 1.00 3.51 H new ATOM 0 HB2 LEU A 43 -0.808 3.411 1.017 1.00 3.74 H new ATOM 0 HB3 LEU A 43 -0.004 2.185 1.977 1.00 3.74 H new ATOM 0 HG LEU A 43 -2.136 1.898 -0.066 1.00 6.32 H new ATOM 0 HD11 LEU A 43 -0.663 0.201 -1.061 1.00 9.55 H new ATOM 0 HD12 LEU A 43 0.101 1.806 -0.956 1.00 9.55 H new ATOM 0 HD13 LEU A 43 0.546 0.531 0.203 1.00 9.55 H new ATOM 0 HD21 LEU A 43 -2.212 -0.570 0.587 1.00 6.41 H new ATOM 0 HD22 LEU A 43 -1.134 -0.205 1.956 1.00 6.41 H new ATOM 0 HD23 LEU A 43 -2.776 0.480 1.908 1.00 6.41 H new ATOM 699 N ILE A 44 -0.864 2.666 4.897 1.00 4.58 N ATOM 700 CA ILE A 44 -0.348 3.137 6.178 1.00 5.55 C ATOM 701 C ILE A 44 0.953 2.396 6.519 1.00 5.46 C ATOM 702 O ILE A 44 1.086 1.163 6.526 1.00 6.04 O ATOM 703 CB ILE A 44 -1.416 2.857 7.312 1.00 6.80 C ATOM 704 CG1 ILE A 44 -2.829 3.344 7.018 1.00 10.31 C ATOM 705 CG2 ILE A 44 -0.915 3.530 8.590 1.00 7.39 C ATOM 706 CD1 ILE A 44 -2.916 4.836 6.591 1.00 13.90 C ATOM 0 H ILE A 44 -0.938 1.650 4.844 1.00 4.58 H new ATOM 0 HA ILE A 44 -0.151 4.207 6.112 1.00 5.55 H new ATOM 0 HB ILE A 44 -1.503 1.774 7.397 1.00 6.80 H new ATOM 0 HG12 ILE A 44 -3.256 2.727 6.228 1.00 10.31 H new ATOM 0 HG13 ILE A 44 -3.444 3.196 7.906 1.00 10.31 H new ATOM 0 HG21 ILE A 44 -1.628 3.357 9.396 1.00 7.39 H new ATOM 0 HG22 ILE A 44 0.053 3.111 8.866 1.00 7.39 H new ATOM 0 HG23 ILE A 44 -0.812 4.602 8.420 1.00 7.39 H new ATOM 0 HD11 ILE A 44 -3.956 5.100 6.401 1.00 13.90 H new ATOM 0 HD12 ILE A 44 -2.521 5.466 7.388 1.00 13.90 H new ATOM 0 HD13 ILE A 44 -2.331 4.990 5.684 1.00 13.90 H new ATOM 718 N PHE A 45 2.047 3.148 6.787 1.00 6.75 N ATOM 719 CA PHE A 45 3.269 2.652 7.383 1.00 4.70 C ATOM 720 C PHE A 45 3.971 3.802 8.136 1.00 6.34 C ATOM 721 O PHE A 45 4.207 4.907 7.638 1.00 5.45 O ATOM 722 CB PHE A 45 4.121 2.082 6.261 1.00 5.51 C ATOM 723 CG PHE A 45 5.304 1.425 6.805 1.00 5.98 C ATOM 724 CD1 PHE A 45 5.140 0.214 7.460 1.00 6.86 C ATOM 725 CD2 PHE A 45 6.572 2.017 6.649 1.00 5.87 C ATOM 726 CE1 PHE A 45 6.285 -0.318 8.085 1.00 6.68 C ATOM 727 CE2 PHE A 45 7.683 1.490 7.339 1.00 6.64 C ATOM 728 CZ PHE A 45 7.576 0.300 8.000 1.00 6.84 C ATOM 0 H PHE A 45 2.085 4.146 6.580 1.00 6.75 H new ATOM 0 HA PHE A 45 3.080 1.866 8.114 1.00 4.70 H new ATOM 0 HB2 PHE A 45 3.537 1.370 5.678 1.00 5.51 H new ATOM 0 HB3 PHE A 45 4.420 2.880 5.582 1.00 5.51 H new ATOM 0 HD1 PHE A 45 4.187 -0.293 7.489 1.00 6.86 H new ATOM 0 HD2 PHE A 45 6.693 2.873 6.002 1.00 5.87 H new ATOM 0 HE1 PHE A 45 6.186 -1.231 8.653 1.00 6.68 H new ATOM 0 HE2 PHE A 45 8.619 2.028 7.345 1.00 6.64 H new ATOM 0 HZ PHE A 45 8.442 -0.164 8.448 1.00 6.84 H new ATOM 738 N ALA A 46 4.303 3.529 9.403 1.00 6.53 N ATOM 739 CA ALA A 46 5.134 4.297 10.299 1.00 7.15 C ATOM 740 C ALA A 46 4.435 5.624 10.669 1.00 9.00 C ATOM 741 O ALA A 46 5.089 6.680 10.797 1.00 11.15 O ATOM 742 CB ALA A 46 6.492 4.586 9.732 1.00 8.99 C ATOM 0 H ALA A 46 3.958 2.683 9.856 1.00 6.53 H new ATOM 0 HA ALA A 46 5.278 3.687 11.191 1.00 7.15 H new ATOM 0 HB1 ALA A 46 7.071 5.166 10.451 1.00 8.99 H new ATOM 0 HB2 ALA A 46 7.007 3.648 9.524 1.00 8.99 H new ATOM 0 HB3 ALA A 46 6.387 5.154 8.808 1.00 8.99 H new ATOM 748 N GLY A 47 3.116 5.534 10.816 1.00 9.35 N ATOM 749 CA GLY A 47 2.204 6.628 11.248 1.00 11.68 C ATOM 750 C GLY A 47 1.869 7.657 10.260 1.00 11.14 C ATOM 751 O GLY A 47 1.044 8.517 10.525 1.00 13.93 O ATOM 0 H GLY A 47 2.616 4.664 10.633 1.00 9.35 H new ATOM 0 HA2 GLY A 47 1.274 6.175 11.591 1.00 11.68 H new ATOM 0 HA3 GLY A 47 2.655 7.122 12.109 1.00 11.68 H new ATOM 755 N LYS A 48 2.363 7.409 9.002 1.00 10.47 N ATOM 756 CA LYS A 48 1.975 8.169 7.846 1.00 8.82 C ATOM 757 C LYS A 48 1.026 7.436 6.924 1.00 7.68 C ATOM 758 O LYS A 48 1.217 6.225 6.792 1.00 6.47 O ATOM 759 CB LYS A 48 3.242 8.469 7.037 1.00 9.74 C ATOM 760 CG LYS A 48 4.196 9.285 7.833 1.00 14.14 C ATOM 761 CD LYS A 48 5.453 9.819 7.111 1.00 16.32 C ATOM 762 CE LYS A 48 6.409 10.574 8.015 1.00 20.04 C ATOM 763 NZ LYS A 48 7.661 10.959 7.254 1.00 23.92 N ATOM 0 H LYS A 48 3.037 6.671 8.801 1.00 10.47 H new ATOM 0 HA LYS A 48 1.464 9.061 8.209 1.00 8.82 H new ATOM 0 HB2 LYS A 48 3.717 7.535 6.738 1.00 9.74 H new ATOM 0 HB3 LYS A 48 2.978 9.000 6.122 1.00 9.74 H new ATOM 0 HG2 LYS A 48 3.652 10.139 8.238 1.00 14.14 H new ATOM 0 HG3 LYS A 48 4.525 8.685 8.682 1.00 14.14 H new ATOM 0 HD2 LYS A 48 5.983 8.981 6.658 1.00 16.32 H new ATOM 0 HD3 LYS A 48 5.142 10.476 6.299 1.00 16.32 H new ATOM 0 HE2 LYS A 48 5.922 11.469 8.404 1.00 20.04 H new ATOM 0 HE3 LYS A 48 6.673 9.956 8.873 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 8.306 11.475 7.886 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 8.132 10.101 6.904 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 7.405 11.566 6.449 1.00 23.92 H new ATOM 777 N GLN A 49 0.063 8.120 6.314 1.00 8.89 N ATOM 778 CA GLN A 49 -0.718 7.612 5.268 1.00 7.18 C ATOM 779 C GLN A 49 0.122 7.893 4.017 1.00 8.23 C ATOM 780 O GLN A 49 0.740 8.992 3.857 1.00 9.70 O ATOM 781 CB GLN A 49 -2.118 8.332 5.121 1.00 11.67 C ATOM 782 CG GLN A 49 -2.942 7.777 3.947 1.00 15.82 C ATOM 783 CD GLN A 49 -4.293 8.474 3.957 1.00 20.21 C ATOM 784 OE1 GLN A 49 -4.928 8.501 5.171 1.00 23.23 O flip ATOM 785 NE2 GLN A 49 -4.814 8.910 2.951 1.00 20.67 N flip ATOM 0 H GLN A 49 -0.179 9.078 6.569 1.00 8.89 H new ATOM 0 HA GLN A 49 -0.949 6.561 5.439 1.00 7.18 H new ATOM 0 HB2 GLN A 49 -2.683 8.214 6.046 1.00 11.67 H new ATOM 0 HB3 GLN A 49 -1.961 9.401 4.978 1.00 11.67 H new ATOM 0 HG2 GLN A 49 -2.428 7.954 3.002 1.00 15.82 H new ATOM 0 HG3 GLN A 49 -3.068 6.699 4.045 1.00 15.82 H new ATOM 0 HE21 GLN A 49 -4.315 8.875 2.062 1.00 20.67 H new ATOM 0 HE22 GLN A 49 -5.751 9.311 2.995 1.00 20.67 H new ATOM 794 N LEU A 50 0.201 6.925 3.088 1.00 6.51 N ATOM 795 CA LEU A 50 1.165 7.014 2.026 1.00 7.41 C ATOM 796 C LEU A 50 0.602 7.657 0.775 1.00 8.27 C ATOM 797 O LEU A 50 -0.557 7.374 0.463 1.00 8.34 O ATOM 798 CB LEU A 50 1.766 5.675 1.717 1.00 7.13 C ATOM 799 CG LEU A 50 2.222 4.769 2.891 1.00 7.53 C ATOM 800 CD1 LEU A 50 2.784 3.410 2.390 1.00 8.14 C ATOM 801 CD2 LEU A 50 3.270 5.399 3.834 1.00 9.11 C ATOM 0 H LEU A 50 -0.389 6.093 3.067 1.00 6.51 H new ATOM 0 HA LEU A 50 1.958 7.669 2.388 1.00 7.41 H new ATOM 0 HB2 LEU A 50 1.038 5.114 1.132 1.00 7.13 H new ATOM 0 HB3 LEU A 50 2.631 5.842 1.075 1.00 7.13 H new ATOM 0 HG LEU A 50 1.307 4.625 3.465 1.00 7.53 H new ATOM 0 HD11 LEU A 50 3.092 2.806 3.244 1.00 8.14 H new ATOM 0 HD12 LEU A 50 2.012 2.881 1.831 1.00 8.14 H new ATOM 0 HD13 LEU A 50 3.643 3.588 1.743 1.00 8.14 H new ATOM 0 HD21 LEU A 50 3.524 4.689 4.621 1.00 9.11 H new ATOM 0 HD22 LEU A 50 4.167 5.648 3.267 1.00 9.11 H new ATOM 0 HD23 LEU A 50 2.860 6.305 4.281 1.00 9.11 H new ATOM 813 N GLU A 51 1.330 8.581 0.096 1.00 9.43 N ATOM 814 CA GLU A 51 0.820 9.361 -1.030 1.00 11.90 C ATOM 815 C GLU A 51 1.082 8.694 -2.368 1.00 11.49 C ATOM 816 O GLU A 51 2.121 8.195 -2.541 1.00 9.88 O ATOM 817 CB GLU A 51 1.382 10.770 -1.165 1.00 16.56 C ATOM 818 CG GLU A 51 0.980 11.608 0.077 1.00 26.06 C ATOM 819 CD GLU A 51 1.547 13.020 0.013 1.00 29.86 C ATOM 820 OE1 GLU A 51 2.079 13.434 -1.058 1.00 33.44 O ATOM 821 OE2 GLU A 51 1.593 13.702 1.015 1.00 32.13 O ATOM 0 H GLU A 51 2.299 8.798 0.329 1.00 9.43 H new ATOM 0 HA GLU A 51 -0.242 9.418 -0.792 1.00 11.90 H new ATOM 0 HB2 GLU A 51 2.468 10.733 -1.256 1.00 16.56 H new ATOM 0 HB3 GLU A 51 1.002 11.239 -2.072 1.00 16.56 H new ATOM 0 HG2 GLU A 51 -0.107 11.655 0.148 1.00 26.06 H new ATOM 0 HG3 GLU A 51 1.337 11.113 0.980 1.00 26.06 H new ATOM 828 N ASP A 52 0.104 8.718 -3.294 1.00 12.71 N ATOM 829 CA ASP A 52 0.197 7.975 -4.599 1.00 16.56 C ATOM 830 C ASP A 52 1.433 8.161 -5.495 1.00 15.83 C ATOM 831 O ASP A 52 2.139 7.249 -5.932 1.00 17.21 O ATOM 832 CB ASP A 52 -1.021 8.444 -5.430 1.00 21.05 C ATOM 833 CG ASP A 52 -2.348 7.815 -5.012 1.00 25.12 C ATOM 834 OD1 ASP A 52 -2.971 8.386 -4.068 1.00 25.82 O ATOM 835 OD2 ASP A 52 -2.854 6.916 -5.738 1.00 28.37 O ATOM 0 H ASP A 52 -0.765 9.239 -3.177 1.00 12.71 H new ATOM 0 HA ASP A 52 0.249 6.925 -4.310 1.00 16.56 H new ATOM 0 HB2 ASP A 52 -1.105 9.528 -5.350 1.00 21.05 H new ATOM 0 HB3 ASP A 52 -0.839 8.215 -6.480 1.00 21.05 H new ATOM 840 N GLY A 53 1.836 9.427 -5.541 1.00 15.00 N ATOM 841 CA GLY A 53 3.001 9.902 -6.248 1.00 11.77 C ATOM 842 C GLY A 53 4.435 9.627 -5.706 1.00 11.10 C ATOM 843 O GLY A 53 5.464 9.734 -6.384 1.00 11.25 O ATOM 0 H GLY A 53 1.332 10.175 -5.064 1.00 15.00 H new ATOM 0 HA2 GLY A 53 2.955 9.487 -7.255 1.00 11.77 H new ATOM 0 HA3 GLY A 53 2.898 10.983 -6.344 1.00 11.77 H new ATOM 847 N ARG A 54 4.439 9.136 -4.431 1.00 8.53 N ATOM 848 CA ARG A 54 5.788 8.892 -3.891 1.00 9.05 C ATOM 849 C ARG A 54 6.130 7.385 -3.955 1.00 8.96 C ATOM 850 O ARG A 54 5.325 6.492 -4.154 1.00 11.60 O ATOM 851 CB ARG A 54 5.735 9.315 -2.377 1.00 7.97 C ATOM 852 CG ARG A 54 5.576 10.844 -2.208 1.00 9.62 C ATOM 853 CD ARG A 54 5.318 11.293 -0.808 1.00 12.20 C ATOM 854 NE ARG A 54 4.825 12.731 -0.763 1.00 18.23 N ATOM 855 CZ ARG A 54 5.303 13.738 -0.028 1.00 22.08 C ATOM 856 NH1 ARG A 54 6.545 13.669 0.304 1.00 25.50 N ATOM 857 NH2 ARG A 54 4.556 14.814 0.229 1.00 23.38 N ATOM 0 H ARG A 54 3.637 8.928 -3.836 1.00 8.53 H new ATOM 0 HA ARG A 54 6.535 9.446 -4.460 1.00 9.05 H new ATOM 0 HB2 ARG A 54 4.903 8.808 -1.888 1.00 7.97 H new ATOM 0 HB3 ARG A 54 6.647 8.988 -1.877 1.00 7.97 H new ATOM 0 HG2 ARG A 54 6.481 11.332 -2.571 1.00 9.62 H new ATOM 0 HG3 ARG A 54 4.756 11.182 -2.841 1.00 9.62 H new ATOM 0 HD2 ARG A 54 4.578 10.639 -0.346 1.00 12.20 H new ATOM 0 HD3 ARG A 54 6.233 11.203 -0.222 1.00 12.20 H new ATOM 0 HE ARG A 54 4.034 12.953 -1.367 1.00 18.23 H new ATOM 0 HH11 ARG A 54 7.109 12.873 0.006 1.00 25.50 H new ATOM 0 HH12 ARG A 54 6.965 14.410 0.865 1.00 25.50 H new ATOM 0 HH21 ARG A 54 3.606 14.875 -0.138 1.00 23.38 H new ATOM 0 HH22 ARG A 54 4.935 15.575 0.792 1.00 23.38 H new ATOM 871 N THR A 55 7.418 7.076 -3.817 1.00 9.05 N ATOM 872 CA THR A 55 7.929 5.672 -3.887 1.00 9.03 C ATOM 873 C THR A 55 8.014 4.940 -2.528 1.00 8.15 C ATOM 874 O THR A 55 8.026 5.565 -1.465 1.00 5.91 O ATOM 875 CB THR A 55 9.310 5.562 -4.617 1.00 11.15 C ATOM 876 OG1 THR A 55 10.367 6.168 -3.873 1.00 11.95 O ATOM 877 CG2 THR A 55 9.153 6.262 -5.997 1.00 11.71 C ATOM 0 H THR A 55 8.146 7.771 -3.654 1.00 9.05 H new ATOM 0 HA THR A 55 7.165 5.165 -4.477 1.00 9.03 H new ATOM 0 HB THR A 55 9.580 4.512 -4.728 1.00 11.15 H new ATOM 0 HG1 THR A 55 10.328 7.141 -3.983 1.00 11.95 H new ATOM 0 HG21 THR A 55 10.096 6.209 -6.541 1.00 11.71 H new ATOM 0 HG22 THR A 55 8.373 5.762 -6.572 1.00 11.71 H new ATOM 0 HG23 THR A 55 8.880 7.306 -5.846 1.00 11.71 H new ATOM 885 N LEU A 56 8.175 3.618 -2.534 1.00 6.91 N ATOM 886 CA LEU A 56 8.501 2.791 -1.383 1.00 8.29 C ATOM 887 C LEU A 56 9.851 3.143 -0.738 1.00 8.05 C ATOM 888 O LEU A 56 9.943 3.296 0.481 1.00 10.17 O ATOM 889 CB LEU A 56 8.493 1.246 -1.635 1.00 6.60 C ATOM 890 CG LEU A 56 7.076 0.757 -1.861 1.00 7.73 C ATOM 891 CD1 LEU A 56 7.088 -0.740 -2.334 1.00 9.85 C ATOM 892 CD2 LEU A 56 6.284 0.894 -0.595 1.00 8.64 C ATOM 0 H LEU A 56 8.075 3.070 -3.389 1.00 6.91 H new ATOM 0 HA LEU A 56 7.679 3.031 -0.708 1.00 8.29 H new ATOM 0 HB2 LEU A 56 9.109 1.009 -2.502 1.00 6.60 H new ATOM 0 HB3 LEU A 56 8.932 0.729 -0.781 1.00 6.60 H new ATOM 0 HG LEU A 56 6.611 1.363 -2.638 1.00 7.73 H new ATOM 0 HD11 LEU A 56 6.065 -1.080 -2.493 1.00 9.85 H new ATOM 0 HD12 LEU A 56 7.647 -0.823 -3.266 1.00 9.85 H new ATOM 0 HD13 LEU A 56 7.561 -1.359 -1.572 1.00 9.85 H new ATOM 0 HD21 LEU A 56 5.266 0.541 -0.763 1.00 8.64 H new ATOM 0 HD22 LEU A 56 6.749 0.300 0.191 1.00 8.64 H new ATOM 0 HD23 LEU A 56 6.260 1.941 -0.292 1.00 8.64 H new ATOM 904 N SER A 57 10.842 3.453 -1.581 1.00 8.92 N ATOM 905 CA SER A 57 12.201 3.936 -1.261 1.00 9.00 C ATOM 906 C SER A 57 12.163 5.262 -0.588 1.00 9.44 C ATOM 907 O SER A 57 12.820 5.535 0.389 1.00 10.91 O ATOM 908 CB SER A 57 13.110 4.015 -2.424 1.00 10.32 C ATOM 909 OG SER A 57 14.470 4.133 -2.088 1.00 13.59 O ATOM 0 H SER A 57 10.709 3.367 -2.589 1.00 8.92 H new ATOM 0 HA SER A 57 12.605 3.180 -0.587 1.00 9.00 H new ATOM 0 HB2 SER A 57 12.975 3.124 -3.037 1.00 10.32 H new ATOM 0 HB3 SER A 57 12.824 4.870 -3.037 1.00 10.32 H new ATOM 0 HG SER A 57 15.007 4.178 -2.907 1.00 13.59 H new ATOM 915 N ASP A 58 11.288 6.171 -1.079 1.00 9.11 N ATOM 916 CA ASP A 58 11.010 7.411 -0.394 1.00 7.91 C ATOM 917 C ASP A 58 10.559 7.261 1.065 1.00 9.12 C ATOM 918 O ASP A 58 10.996 7.998 1.959 1.00 8.61 O ATOM 919 CB ASP A 58 9.814 8.220 -1.012 1.00 8.41 C ATOM 920 CG ASP A 58 10.258 8.842 -2.300 1.00 11.50 C ATOM 921 OD1 ASP A 58 11.190 9.645 -2.296 1.00 10.05 O ATOM 922 OD2 ASP A 58 9.662 8.535 -3.368 1.00 11.70 O ATOM 0 H ASP A 58 10.772 6.049 -1.950 1.00 9.11 H new ATOM 0 HA ASP A 58 11.977 7.906 -0.487 1.00 7.91 H new ATOM 0 HB2 ASP A 58 8.964 7.560 -1.186 1.00 8.41 H new ATOM 0 HB3 ASP A 58 9.482 8.991 -0.317 1.00 8.41 H new ATOM 927 N TYR A 59 9.664 6.317 1.384 1.00 7.97 N ATOM 928 CA TYR A 59 9.245 5.995 2.741 1.00 8.45 C ATOM 929 C TYR A 59 10.193 5.071 3.483 1.00 10.98 C ATOM 930 O TYR A 59 9.951 4.708 4.610 1.00 12.95 O ATOM 931 CB TYR A 59 7.832 5.334 2.641 1.00 7.94 C ATOM 932 CG TYR A 59 6.822 6.423 2.370 1.00 6.91 C ATOM 933 CD1 TYR A 59 6.618 7.474 3.241 1.00 4.59 C ATOM 934 CD2 TYR A 59 6.145 6.279 1.156 1.00 6.98 C ATOM 935 CE1 TYR A 59 5.589 8.358 3.078 1.00 5.39 C ATOM 936 CE2 TYR A 59 5.033 7.123 0.960 1.00 6.52 C ATOM 937 CZ TYR A 59 4.732 8.171 1.931 1.00 6.76 C ATOM 938 OH TYR A 59 3.691 9.059 1.670 1.00 7.63 O ATOM 0 H TYR A 59 9.202 5.743 0.679 1.00 7.97 H new ATOM 0 HA TYR A 59 9.235 6.919 3.319 1.00 8.45 H new ATOM 0 HB2 TYR A 59 7.815 4.592 1.843 1.00 7.94 H new ATOM 0 HB3 TYR A 59 7.590 4.812 3.567 1.00 7.94 H new ATOM 0 HD1 TYR A 59 7.291 7.601 4.076 1.00 4.59 H new ATOM 0 HD2 TYR A 59 6.456 5.562 0.411 1.00 6.98 H new ATOM 0 HE1 TYR A 59 5.423 9.163 3.778 1.00 5.39 H new ATOM 0 HE2 TYR A 59 4.404 6.994 0.092 1.00 6.52 H new ATOM 0 HH TYR A 59 4.030 9.978 1.701 1.00 7.63 H new ATOM 948 N ASN A 60 11.328 4.715 2.850 1.00 12.38 N ATOM 949 CA ASN A 60 12.393 3.785 3.310 1.00 13.94 C ATOM 950 C ASN A 60 11.854 2.452 3.711 1.00 14.16 C ATOM 951 O ASN A 60 12.285 1.882 4.733 1.00 14.26 O ATOM 952 CB ASN A 60 13.210 4.399 4.444 1.00 19.23 C ATOM 953 CG ASN A 60 13.679 5.820 4.109 1.00 22.65 C ATOM 954 OD1 ASN A 60 13.216 6.824 4.633 1.00 25.45 O ATOM 955 ND2 ASN A 60 14.713 5.827 3.237 1.00 24.09 N ATOM 0 H ASN A 60 11.547 5.097 1.930 1.00 12.38 H new ATOM 0 HA ASN A 60 13.052 3.621 2.457 1.00 13.94 H new ATOM 0 HB2 ASN A 60 12.609 4.420 5.353 1.00 19.23 H new ATOM 0 HB3 ASN A 60 14.076 3.770 4.649 1.00 19.23 H new ATOM 0 HD21 ASN A 60 15.157 6.708 2.979 1.00 24.09 H new ATOM 0 HD22 ASN A 60 15.049 4.951 2.837 1.00 24.09 H new ATOM 962 N ILE A 61 10.922 1.898 2.939 1.00 11.08 N ATOM 963 CA ILE A 61 10.382 0.571 3.297 1.00 11.78 C ATOM 964 C ILE A 61 11.215 -0.519 2.787 1.00 13.74 C ATOM 965 O ILE A 61 11.760 -0.562 1.688 1.00 14.60 O ATOM 966 CB ILE A 61 8.917 0.528 2.766 1.00 11.80 C ATOM 967 CG1 ILE A 61 8.137 1.578 3.587 1.00 11.56 C ATOM 968 CG2 ILE A 61 8.313 -0.873 2.819 1.00 13.29 C ATOM 969 CD1 ILE A 61 6.892 1.912 2.831 1.00 11.42 C ATOM 0 H ILE A 61 10.533 2.318 2.095 1.00 11.08 H new ATOM 0 HA ILE A 61 10.388 0.425 4.377 1.00 11.78 H new ATOM 0 HB ILE A 61 8.871 0.774 1.705 1.00 11.80 H new ATOM 0 HG12 ILE A 61 7.892 1.186 4.574 1.00 11.56 H new ATOM 0 HG13 ILE A 61 8.743 2.471 3.740 1.00 11.56 H new ATOM 0 HG21 ILE A 61 7.292 -0.844 2.437 1.00 13.29 H new ATOM 0 HG22 ILE A 61 8.910 -1.550 2.208 1.00 13.29 H new ATOM 0 HG23 ILE A 61 8.305 -1.227 3.850 1.00 13.29 H new ATOM 0 HD11 ILE A 61 6.317 2.653 3.386 1.00 11.42 H new ATOM 0 HD12 ILE A 61 7.157 2.316 1.854 1.00 11.42 H new ATOM 0 HD13 ILE A 61 6.293 1.011 2.701 1.00 11.42 H new ATOM 981 N GLN A 62 11.422 -1.489 3.603 1.00 13.97 N ATOM 982 CA GLN A 62 12.409 -2.549 3.519 1.00 15.52 C ATOM 983 C GLN A 62 11.917 -3.767 2.897 1.00 13.94 C ATOM 984 O GLN A 62 10.729 -3.945 2.645 1.00 12.15 O ATOM 985 CB GLN A 62 12.955 -2.921 4.935 1.00 19.53 C ATOM 986 CG GLN A 62 13.723 -1.683 5.513 1.00 26.38 C ATOM 987 CD GLN A 62 14.190 -1.924 6.966 1.00 30.61 C ATOM 988 OE1 GLN A 62 14.941 -2.864 7.258 1.00 33.23 O ATOM 989 NE2 GLN A 62 13.680 -1.078 7.879 1.00 32.71 N ATOM 0 H GLN A 62 10.851 -1.586 4.443 1.00 13.97 H new ATOM 0 HA GLN A 62 13.198 -2.142 2.887 1.00 15.52 H new ATOM 0 HB2 GLN A 62 12.134 -3.200 5.596 1.00 19.53 H new ATOM 0 HB3 GLN A 62 13.619 -3.783 4.870 1.00 19.53 H new ATOM 0 HG2 GLN A 62 14.587 -1.466 4.885 1.00 26.38 H new ATOM 0 HG3 GLN A 62 13.076 -0.806 5.480 1.00 26.38 H new ATOM 0 HE21 GLN A 62 13.065 -0.319 7.584 1.00 32.71 H new ATOM 0 HE22 GLN A 62 13.908 -1.195 8.866 1.00 32.71 H new ATOM 998 N LYS A 63 12.837 -4.764 2.698 1.00 11.73 N ATOM 999 CA LYS A 63 12.409 -6.045 2.247 1.00 11.97 C ATOM 1000 C LYS A 63 11.651 -6.787 3.338 1.00 10.41 C ATOM 1001 O LYS A 63 11.990 -6.557 4.517 1.00 9.59 O ATOM 1002 CB LYS A 63 13.600 -6.882 1.738 1.00 13.73 C ATOM 1003 CG LYS A 63 14.717 -7.044 2.755 1.00 16.98 C ATOM 1004 CD LYS A 63 15.701 -8.148 2.410 1.00 20.19 C ATOM 1005 CE LYS A 63 17.021 -8.014 3.072 1.00 23.42 C ATOM 1006 NZ LYS A 63 16.912 -7.977 4.564 1.00 25.97 N ATOM 0 H LYS A 63 13.841 -4.669 2.849 1.00 11.73 H new ATOM 0 HA LYS A 63 11.726 -5.890 1.411 1.00 11.97 H new ATOM 0 HB2 LYS A 63 13.240 -7.869 1.448 1.00 13.73 H new ATOM 0 HB3 LYS A 63 14.004 -6.413 0.841 1.00 13.73 H new ATOM 0 HG2 LYS A 63 15.258 -6.101 2.841 1.00 16.98 H new ATOM 0 HG3 LYS A 63 14.280 -7.251 3.732 1.00 16.98 H new ATOM 0 HD2 LYS A 63 15.264 -9.108 2.686 1.00 20.19 H new ATOM 0 HD3 LYS A 63 15.848 -8.164 1.330 1.00 20.19 H new ATOM 0 HE2 LYS A 63 17.658 -8.848 2.778 1.00 23.42 H new ATOM 0 HE3 LYS A 63 17.508 -7.103 2.724 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 17.864 -7.951 4.981 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 16.384 -7.129 4.853 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 16.412 -8.826 4.897 1.00 25.97 H new ATOM 1020 N GLU A 64 10.656 -7.581 2.973 1.00 10.04 N ATOM 1021 CA GLU A 64 9.961 -8.439 3.934 1.00 10.94 C ATOM 1022 C GLU A 64 9.156 -7.599 5.014 1.00 9.74 C ATOM 1023 O GLU A 64 8.736 -8.156 6.037 1.00 9.42 O ATOM 1024 CB GLU A 64 10.832 -9.513 4.639 1.00 18.31 C ATOM 1025 CG GLU A 64 11.327 -10.623 3.630 1.00 24.16 C ATOM 1026 CD GLU A 64 12.215 -11.615 4.308 1.00 29.00 C ATOM 1027 OE1 GLU A 64 11.752 -12.582 4.896 1.00 31.72 O ATOM 1028 OE2 GLU A 64 13.444 -11.426 4.196 1.00 32.61 O ATOM 0 H GLU A 64 10.307 -7.653 2.017 1.00 10.04 H new ATOM 0 HA GLU A 64 9.266 -8.996 3.306 1.00 10.94 H new ATOM 0 HB2 GLU A 64 11.694 -9.034 5.104 1.00 18.31 H new ATOM 0 HB3 GLU A 64 10.257 -9.979 5.439 1.00 18.31 H new ATOM 0 HG2 GLU A 64 10.467 -11.136 3.200 1.00 24.16 H new ATOM 0 HG3 GLU A 64 11.864 -10.155 2.805 1.00 24.16 H new ATOM 1035 N SER A 65 8.934 -6.247 4.774 1.00 6.85 N ATOM 1036 CA SER A 65 8.154 -5.339 5.624 1.00 6.90 C ATOM 1037 C SER A 65 6.659 -5.759 5.580 1.00 4.72 C ATOM 1038 O SER A 65 6.103 -6.139 4.526 1.00 3.91 O ATOM 1039 CB SER A 65 8.374 -3.982 5.202 1.00 7.28 C ATOM 1040 OG SER A 65 7.785 -2.960 6.037 1.00 10.56 O ATOM 0 H SER A 65 9.317 -5.778 3.953 1.00 6.85 H new ATOM 0 HA SER A 65 8.475 -5.402 6.664 1.00 6.90 H new ATOM 0 HB2 SER A 65 9.449 -3.807 5.150 1.00 7.28 H new ATOM 0 HB3 SER A 65 7.983 -3.868 4.191 1.00 7.28 H new ATOM 0 HG SER A 65 8.236 -2.105 5.875 1.00 10.56 H new ATOM 1046 N THR A 66 5.980 -5.555 6.760 1.00 4.48 N ATOM 1047 CA THR A 66 4.571 -5.624 6.958 1.00 3.80 C ATOM 1048 C THR A 66 4.006 -4.228 6.910 1.00 4.60 C ATOM 1049 O THR A 66 4.408 -3.438 7.814 1.00 5.33 O ATOM 1050 CB THR A 66 4.226 -6.269 8.273 1.00 2.85 C ATOM 1051 OG1 THR A 66 4.325 -7.673 8.131 1.00 2.15 O ATOM 1052 CG2 THR A 66 2.717 -6.046 8.462 1.00 3.40 C ATOM 0 H THR A 66 6.475 -5.327 7.622 1.00 4.48 H new ATOM 0 HA THR A 66 4.139 -6.238 6.168 1.00 3.80 H new ATOM 0 HB THR A 66 4.863 -5.878 9.067 1.00 2.85 H new ATOM 0 HG1 THR A 66 4.104 -8.104 8.983 1.00 2.15 H new ATOM 0 HG21 THR A 66 2.398 -6.493 9.404 1.00 3.40 H new ATOM 0 HG22 THR A 66 2.506 -4.977 8.478 1.00 3.40 H new ATOM 0 HG23 THR A 66 2.175 -6.510 7.638 1.00 3.40 H new ATOM 1060 N LEU A 67 3.224 -3.871 5.876 1.00 4.17 N ATOM 1061 CA LEU A 67 2.659 -2.560 5.647 1.00 3.85 C ATOM 1062 C LEU A 67 1.234 -2.666 5.916 1.00 3.80 C ATOM 1063 O LEU A 67 0.604 -3.720 5.739 1.00 5.54 O ATOM 1064 CB LEU A 67 2.756 -2.165 4.171 1.00 7.18 C ATOM 1065 CG LEU A 67 4.212 -2.172 3.667 1.00 9.67 C ATOM 1066 CD1 LEU A 67 4.290 -1.760 2.208 1.00 8.12 C ATOM 1067 CD2 LEU A 67 5.031 -1.175 4.529 1.00 11.66 C ATOM 0 H LEU A 67 2.965 -4.536 5.147 1.00 4.17 H new ATOM 0 HA LEU A 67 3.186 -1.837 6.269 1.00 3.85 H new ATOM 0 HB2 LEU A 67 2.161 -2.854 3.571 1.00 7.18 H new ATOM 0 HB3 LEU A 67 2.329 -1.172 4.033 1.00 7.18 H new ATOM 0 HG LEU A 67 4.614 -3.181 3.753 1.00 9.67 H new ATOM 0 HD11 LEU A 67 5.330 -1.774 1.881 1.00 8.12 H new ATOM 0 HD12 LEU A 67 3.709 -2.455 1.602 1.00 8.12 H new ATOM 0 HD13 LEU A 67 3.887 -0.754 2.092 1.00 8.12 H new ATOM 0 HD21 LEU A 67 6.066 -1.165 4.188 1.00 11.66 H new ATOM 0 HD22 LEU A 67 4.607 -0.176 4.431 1.00 11.66 H new ATOM 0 HD23 LEU A 67 4.996 -1.483 5.574 1.00 11.66 H new ATOM 1079 N HIS A 68 0.603 -1.617 6.495 1.00 2.94 N ATOM 1080 CA HIS A 68 -0.840 -1.684 6.823 1.00 4.17 C ATOM 1081 C HIS A 68 -1.789 -1.120 5.758 1.00 5.32 C ATOM 1082 O HIS A 68 -1.491 -0.138 5.109 1.00 7.70 O ATOM 1083 CB HIS A 68 -1.200 -1.176 8.219 1.00 5.57 C ATOM 1084 CG HIS A 68 -0.844 -2.166 9.310 1.00 9.95 C ATOM 1085 ND1 HIS A 68 0.461 -2.399 9.696 1.00 13.74 N ATOM 1086 CD2 HIS A 68 -1.633 -2.940 10.064 1.00 12.79 C ATOM 1087 CE1 HIS A 68 0.372 -3.231 10.744 1.00 14.75 C ATOM 1088 NE2 HIS A 68 -0.853 -3.628 10.983 1.00 16.30 N ATOM 0 H HIS A 68 1.056 -0.736 6.739 1.00 2.94 H new ATOM 0 HA HIS A 68 -1.013 -2.760 6.827 1.00 4.17 H new ATOM 0 HB2 HIS A 68 -0.681 -0.235 8.404 1.00 5.57 H new ATOM 0 HB3 HIS A 68 -2.268 -0.964 8.260 1.00 5.57 H new ATOM 0 HD2 HIS A 68 -2.706 -3.017 9.972 1.00 12.79 H new ATOM 0 HE1 HIS A 68 1.224 -3.542 11.331 1.00 14.75 H new ATOM 0 HE2 HIS A 68 -1.165 -4.295 11.689 1.00 16.30 H new ATOM 1096 N LEU A 69 -3.009 -1.662 5.621 1.00 5.29 N ATOM 1097 CA LEU A 69 -3.989 -1.223 4.622 1.00 3.97 C ATOM 1098 C LEU A 69 -5.353 -1.034 5.331 1.00 5.07 C ATOM 1099 O LEU A 69 -5.935 -1.972 5.870 1.00 4.34 O ATOM 1100 CB LEU A 69 -4.164 -2.391 3.620 1.00 6.08 C ATOM 1101 CG LEU A 69 -5.284 -2.295 2.614 1.00 7.37 C ATOM 1102 CD1 LEU A 69 -5.258 -1.006 1.891 1.00 6.87 C ATOM 1103 CD2 LEU A 69 -5.294 -3.392 1.607 1.00 9.96 C ATOM 0 H LEU A 69 -3.344 -2.426 6.208 1.00 5.29 H new ATOM 0 HA LEU A 69 -3.667 -0.302 4.136 1.00 3.97 H new ATOM 0 HB2 LEU A 69 -3.229 -2.503 3.070 1.00 6.08 H new ATOM 0 HB3 LEU A 69 -4.308 -3.306 4.195 1.00 6.08 H new ATOM 0 HG LEU A 69 -6.190 -2.381 3.214 1.00 7.37 H new ATOM 0 HD11 LEU A 69 -6.079 -0.974 1.175 1.00 6.87 H new ATOM 0 HD12 LEU A 69 -5.365 -0.187 2.603 1.00 6.87 H new ATOM 0 HD13 LEU A 69 -4.311 -0.905 1.361 1.00 6.87 H new ATOM 0 HD21 LEU A 69 -6.129 -3.249 0.922 1.00 9.96 H new ATOM 0 HD22 LEU A 69 -4.359 -3.380 1.047 1.00 9.96 H new ATOM 0 HD23 LEU A 69 -5.401 -4.351 2.114 1.00 9.96 H new ATOM 1115 N VAL A 70 -5.962 0.177 5.348 1.00 4.29 N ATOM 1116 CA VAL A 70 -7.294 0.478 5.899 1.00 6.26 C ATOM 1117 C VAL A 70 -8.101 1.020 4.729 1.00 9.22 C ATOM 1118 O VAL A 70 -7.520 1.608 3.812 1.00 9.36 O ATOM 1119 CB VAL A 70 -7.347 1.377 7.138 1.00 8.69 C ATOM 1120 CG1 VAL A 70 -7.019 0.474 8.407 1.00 9.76 C ATOM 1121 CG2 VAL A 70 -6.402 2.526 7.022 1.00 8.54 C ATOM 0 H VAL A 70 -5.512 1.005 4.958 1.00 4.29 H new ATOM 0 HA VAL A 70 -7.715 -0.438 6.314 1.00 6.26 H new ATOM 0 HB VAL A 70 -8.340 1.814 7.240 1.00 8.69 H new ATOM 0 HG11 VAL A 70 -7.049 1.087 9.308 1.00 9.76 H new ATOM 0 HG12 VAL A 70 -7.757 -0.324 8.486 1.00 9.76 H new ATOM 0 HG13 VAL A 70 -6.026 0.039 8.297 1.00 9.76 H new ATOM 0 HG21 VAL A 70 -6.467 3.142 7.919 1.00 8.54 H new ATOM 0 HG22 VAL A 70 -5.385 2.151 6.912 1.00 8.54 H new ATOM 0 HG23 VAL A 70 -6.664 3.126 6.150 1.00 8.54 H new ATOM 1131 N LEU A 71 -9.455 0.860 4.678 1.00 12.71 N ATOM 1132 CA LEU A 71 -10.223 1.184 3.525 1.00 16.06 C ATOM 1133 C LEU A 71 -11.208 2.255 3.822 1.00 18.09 C ATOM 1134 O LEU A 71 -12.058 2.106 4.652 1.00 19.26 O ATOM 1135 CB LEU A 71 -10.994 -0.073 2.984 1.00 17.10 C ATOM 1136 CG LEU A 71 -9.983 -1.205 2.525 1.00 19.37 C ATOM 1137 CD1 LEU A 71 -10.868 -2.275 1.867 1.00 17.51 C ATOM 1138 CD2 LEU A 71 -8.861 -0.757 1.519 1.00 19.57 C ATOM 0 H LEU A 71 -10.008 0.500 5.456 1.00 12.71 H new ATOM 0 HA LEU A 71 -9.523 1.534 2.766 1.00 16.06 H new ATOM 0 HB2 LEU A 71 -11.653 -0.462 3.760 1.00 17.10 H new ATOM 0 HB3 LEU A 71 -11.626 0.217 2.145 1.00 17.10 H new ATOM 0 HG LEU A 71 -9.423 -1.544 3.397 1.00 19.37 H new ATOM 0 HD11 LEU A 71 -10.245 -3.099 1.519 1.00 17.51 H new ATOM 0 HD12 LEU A 71 -11.590 -2.648 2.594 1.00 17.51 H new ATOM 0 HD13 LEU A 71 -11.398 -1.839 1.020 1.00 17.51 H new ATOM 0 HD21 LEU A 71 -8.229 -1.611 1.275 1.00 19.57 H new ATOM 0 HD22 LEU A 71 -9.321 -0.374 0.608 1.00 19.57 H new ATOM 0 HD23 LEU A 71 -8.254 0.025 1.976 1.00 19.57 H new ATOM 1150 N ARG A 72 -11.161 3.338 2.995 1.00 21.47 N ATOM 1151 CA ARG A 72 -11.981 4.485 2.977 1.00 25.83 C ATOM 1152 C ARG A 72 -13.503 4.225 2.744 1.00 27.74 C ATOM 1153 O ARG A 72 -13.918 3.396 1.944 1.00 30.65 O ATOM 1154 CB ARG A 72 -11.480 5.442 1.929 1.00 28.49 C ATOM 1155 CG ARG A 72 -12.013 6.919 2.102 1.00 31.79 C ATOM 1156 CD ARG A 72 -11.339 7.874 1.148 1.00 34.05 C ATOM 1157 NE ARG A 72 -11.956 9.229 1.303 1.00 35.08 N ATOM 1158 CZ ARG A 72 -11.724 10.334 0.536 1.00 34.67 C ATOM 1159 NH1 ARG A 72 -10.613 10.384 -0.179 1.00 34.97 N ATOM 1160 NH2 ARG A 72 -12.675 11.278 0.383 1.00 35.02 N ATOM 0 H ARG A 72 -10.454 3.388 2.261 1.00 21.47 H new ATOM 0 HA ARG A 72 -11.908 4.900 3.982 1.00 25.83 H new ATOM 0 HB2 ARG A 72 -10.390 5.454 1.954 1.00 28.49 H new ATOM 0 HB3 ARG A 72 -11.772 5.074 0.946 1.00 28.49 H new ATOM 0 HG2 ARG A 72 -13.090 6.938 1.935 1.00 31.79 H new ATOM 0 HG3 ARG A 72 -11.843 7.249 3.127 1.00 31.79 H new ATOM 0 HD2 ARG A 72 -10.270 7.921 1.354 1.00 34.05 H new ATOM 0 HD3 ARG A 72 -11.451 7.524 0.122 1.00 34.05 H new ATOM 0 HE ARG A 72 -12.624 9.339 2.066 1.00 35.08 H new ATOM 0 HH11 ARG A 72 -9.952 9.608 -0.149 1.00 34.97 H new ATOM 0 HH12 ARG A 72 -10.417 11.199 -0.760 1.00 34.97 H new ATOM 0 HH21 ARG A 72 -13.579 11.170 0.843 1.00 35.02 H new ATOM 0 HH22 ARG A 72 -12.490 12.100 -0.193 1.00 35.02 H new ATOM 1174 N LEU A 73 -14.321 4.928 3.523 1.00 28.93 N ATOM 1175 CA LEU A 73 -15.749 4.813 3.465 1.00 30.76 C ATOM 1176 C LEU A 73 -16.258 5.298 2.130 1.00 32.18 C ATOM 1177 O LEU A 73 -15.835 6.294 1.565 1.00 32.31 O ATOM 1178 CB LEU A 73 -16.453 5.649 4.569 1.00 30.53 C ATOM 1179 CG LEU A 73 -16.995 4.741 5.758 1.00 30.16 C ATOM 1180 CD1 LEU A 73 -15.921 4.296 6.725 1.00 29.57 C ATOM 1181 CD2 LEU A 73 -18.098 5.472 6.583 1.00 29.11 C ATOM 0 H LEU A 73 -13.991 5.599 4.217 1.00 28.93 H new ATOM 0 HA LEU A 73 -15.980 3.758 3.615 1.00 30.76 H new ATOM 0 HB2 LEU A 73 -15.754 6.385 4.966 1.00 30.53 H new ATOM 0 HB3 LEU A 73 -17.283 6.202 4.129 1.00 30.53 H new ATOM 0 HG LEU A 73 -17.401 3.860 5.260 1.00 30.16 H new ATOM 0 HD11 LEU A 73 -16.367 3.682 7.507 1.00 29.57 H new ATOM 0 HD12 LEU A 73 -15.169 3.715 6.191 1.00 29.57 H new ATOM 0 HD13 LEU A 73 -15.451 5.171 7.175 1.00 29.57 H new ATOM 0 HD21 LEU A 73 -18.444 4.821 7.386 1.00 29.11 H new ATOM 0 HD22 LEU A 73 -17.687 6.387 7.010 1.00 29.11 H new ATOM 0 HD23 LEU A 73 -18.936 5.720 5.931 1.00 29.11 H new ATOM 1193 N ARG A 74 -17.242 4.581 1.570 1.00 33.82 N ATOM 1194 CA ARG A 74 -17.782 4.845 0.261 1.00 35.33 C ATOM 1195 C ARG A 74 -18.491 6.206 0.123 1.00 36.22 C ATOM 1196 O ARG A 74 -18.359 6.884 -0.902 1.00 36.70 O ATOM 1197 CB ARG A 74 -18.682 3.737 -0.275 1.00 36.91 C ATOM 1198 CG ARG A 74 -18.062 2.379 0.169 1.00 38.62 C ATOM 1199 CD ARG A 74 -18.656 1.150 -0.567 1.00 39.75 C ATOM 1200 NE ARG A 74 -17.719 -0.003 -0.231 1.00 41.13 N ATOM 1201 CZ ARG A 74 -17.550 -1.140 -0.942 1.00 41.91 C ATOM 1202 NH1 ARG A 74 -18.062 -1.280 -2.208 1.00 42.75 N ATOM 1203 NH2 ARG A 74 -16.879 -2.199 -0.476 1.00 41.93 N ATOM 0 H ARG A 74 -17.683 3.789 2.037 1.00 33.82 H new ATOM 0 HA ARG A 74 -16.886 4.880 -0.359 1.00 35.33 H new ATOM 0 HB2 ARG A 74 -19.694 3.843 0.115 1.00 36.91 H new ATOM 0 HB3 ARG A 74 -18.751 3.791 -1.361 1.00 36.91 H new ATOM 0 HG2 ARG A 74 -16.986 2.408 -0.002 1.00 38.62 H new ATOM 0 HG3 ARG A 74 -18.211 2.256 1.242 1.00 38.62 H new ATOM 0 HD2 ARG A 74 -19.672 0.943 -0.232 1.00 39.75 H new ATOM 0 HD3 ARG A 74 -18.703 1.319 -1.643 1.00 39.75 H new ATOM 0 HE ARG A 74 -17.162 0.093 0.618 1.00 41.13 H new ATOM 0 HH11 ARG A 74 -18.585 -0.515 -2.634 1.00 42.75 H new ATOM 0 HH12 ARG A 74 -17.920 -2.149 -2.722 1.00 42.75 H new ATOM 0 HH21 ARG A 74 -16.466 -2.171 0.456 1.00 41.93 H new ATOM 0 HH22 ARG A 74 -16.780 -3.034 -1.053 1.00 41.93 H new ATOM 1217 N GLY A 75 -19.255 6.655 1.111 1.00 36.31 N ATOM 1218 CA GLY A 75 -19.712 8.082 1.209 1.00 36.07 C ATOM 1219 C GLY A 75 -18.692 9.173 1.710 1.00 36.16 C ATOM 1220 O GLY A 75 -19.047 10.338 1.649 1.00 36.26 O ATOM 0 H GLY A 75 -19.586 6.064 1.874 1.00 36.31 H new ATOM 0 HA2 GLY A 75 -20.061 8.385 0.222 1.00 36.07 H new ATOM 0 HA3 GLY A 75 -20.575 8.107 1.874 1.00 36.07 H new ATOM 1224 N GLY A 76 -17.513 8.764 2.200 1.00 36.05 N ATOM 1225 CA GLY A 76 -16.561 9.657 2.823 1.00 36.19 C ATOM 1226 C GLY A 76 -15.207 9.585 2.138 1.00 36.20 C ATOM 1227 O GLY A 76 -15.028 10.107 1.003 1.00 0.00 O ATOM 1228 OXT GLY A 76 -14.191 9.131 2.744 1.00 0.00 O ATOM 0 H GLY A 76 -17.203 7.793 2.168 1.00 36.05 H new ATOM 0 HA2 GLY A 76 -16.938 10.679 2.783 1.00 36.19 H new ATOM 0 HA3 GLY A 76 -16.452 9.399 3.876 1.00 36.19 H new TER 1232 GLY A 76