USER MOD reduce.3.24.130724 H: found=0, std=0, add=481, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 481 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 33 ASN : amide:sc= -1.7! C(o=-8.1!,f=-9.8!) USER MOD Set 1.2: A 36 ASN :FLIP amide:sc= -6.36! C(o=-16!,f=-8.1!) USER MOD Single : A 6 SER OG : rot 93:sc= 1.05 USER MOD Single : A 7 LYS NZ :NH3+ -151:sc= -1.99! (180deg=-2.8!) USER MOD Single : A 9 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 11 ASN : amide:sc= -0.956 X(o=-0.96,f=-1.1) USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 19 GLN : amide:sc= 0 K(o=0,f=-1.9!) USER MOD Single : A 20 ASN :FLIP amide:sc= -0.479 F(o=-5.3!,f=-0.48) USER MOD Single : A 24 GLN : amide:sc= 0.224 K(o=0.22,f=-0.55) USER MOD Single : A 28 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 CYS SG : rot -30:sc= 0.0526 USER MOD Single : A 31 SER OG : rot -75:sc= 1.17 USER MOD Single : A 35 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 38 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 39 LYS NZ :NH3+ 154:sc= -0.873 (180deg=-1.51) USER MOD Single : A 40 TYR OH : rot -115:sc= 0.207 USER MOD Single : A 41 GLN : amide:sc= -1.89! K(o=-1.9!,f=-2.4) USER MOD Single : A 42 ASN : amide:sc= -0.0356 X(o=-0.036,f=0) USER MOD Single : A 44 LYS NZ :NH3+ -162:sc= -0.945 (180deg=-1.65!) USER MOD Single : A 47 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 51 ASN : amide:sc= -3.01! C(o=-3!,f=-3.3!) USER MOD Single : A 52 LYS NZ :NH3+ -149:sc= -0.22 (180deg=-1.19!) USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD Single : A 55 GLN : amide:sc= -0.16 X(o=-0.16,f=-0.66) USER MOD Single : A 60 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 61 THR OG1 : rot 91:sc= -0.371 USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 -14.424 -4.096 1.227 1.00 0.00 N ATOM 2 CA PRO A 1 -13.149 -4.226 1.982 1.00 0.00 C ATOM 3 C PRO A 1 -13.191 -3.303 3.208 1.00 0.00 C ATOM 4 O PRO A 1 -12.175 -2.863 3.704 1.00 0.00 O ATOM 5 CB PRO A 1 -11.994 -3.832 1.037 1.00 0.00 C ATOM 6 CG PRO A 1 -12.645 -2.980 -0.019 1.00 0.00 C ATOM 7 CD PRO A 1 -14.120 -3.412 -0.055 1.00 0.00 C ATOM 0 H2 PRO A 1 -15.106 -3.561 1.765 1.00 0.00 H new ATOM 0 H3 PRO A 1 -14.833 -5.014 1.055 1.00 0.00 H new ATOM 0 HA PRO A 1 -13.001 -5.248 2.330 1.00 0.00 H new ATOM 0 HB2 PRO A 1 -11.217 -3.282 1.568 1.00 0.00 H new ATOM 0 HB3 PRO A 1 -11.520 -4.712 0.601 1.00 0.00 H new ATOM 0 HG2 PRO A 1 -12.553 -1.921 0.222 1.00 0.00 H new ATOM 0 HG3 PRO A 1 -12.170 -3.129 -0.989 1.00 0.00 H new ATOM 0 HD2 PRO A 1 -14.768 -2.546 -0.189 1.00 0.00 H new ATOM 0 HD3 PRO A 1 -14.302 -4.080 -0.897 1.00 0.00 H new ATOM 17 N GLU A 2 -14.361 -3.011 3.702 1.00 0.00 N ATOM 18 CA GLU A 2 -14.462 -2.124 4.895 1.00 0.00 C ATOM 19 C GLU A 2 -13.693 -2.754 6.059 1.00 0.00 C ATOM 20 O GLU A 2 -13.243 -2.075 6.960 1.00 0.00 O ATOM 21 CB GLU A 2 -15.932 -1.958 5.286 1.00 0.00 C ATOM 22 CG GLU A 2 -16.722 -1.423 4.090 1.00 0.00 C ATOM 23 CD GLU A 2 -18.199 -1.301 4.467 1.00 0.00 C ATOM 24 OE1 GLU A 2 -18.621 -2.007 5.369 1.00 0.00 O ATOM 25 OE2 GLU A 2 -18.885 -0.504 3.848 1.00 0.00 O ATOM 0 H GLU A 2 -15.250 -3.347 3.333 1.00 0.00 H new ATOM 0 HA GLU A 2 -14.038 -1.148 4.661 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -16.344 -2.914 5.609 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -16.020 -1.273 6.129 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -16.331 -0.451 3.788 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -16.608 -2.092 3.237 1.00 0.00 H new ATOM 32 N GLU A 3 -13.550 -4.051 6.049 1.00 0.00 N ATOM 33 CA GLU A 3 -12.823 -4.735 7.157 1.00 0.00 C ATOM 34 C GLU A 3 -11.371 -4.250 7.222 1.00 0.00 C ATOM 35 O GLU A 3 -10.927 -3.740 8.232 1.00 0.00 O ATOM 36 CB GLU A 3 -12.843 -6.247 6.916 1.00 0.00 C ATOM 37 CG GLU A 3 -12.192 -6.966 8.102 1.00 0.00 C ATOM 38 CD GLU A 3 -12.386 -8.477 7.954 1.00 0.00 C ATOM 39 OE1 GLU A 3 -13.523 -8.916 8.003 1.00 0.00 O ATOM 40 OE2 GLU A 3 -11.394 -9.169 7.795 1.00 0.00 O ATOM 0 H GLU A 3 -13.906 -4.669 5.319 1.00 0.00 H new ATOM 0 HA GLU A 3 -13.315 -4.501 8.101 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -13.869 -6.591 6.788 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -12.310 -6.486 5.996 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -11.129 -6.728 8.146 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -12.635 -6.622 9.037 1.00 0.00 H new ATOM 47 N VAL A 4 -10.620 -4.414 6.165 1.00 0.00 N ATOM 48 CA VAL A 4 -9.195 -3.971 6.193 1.00 0.00 C ATOM 49 C VAL A 4 -9.122 -2.442 6.246 1.00 0.00 C ATOM 50 O VAL A 4 -8.379 -1.883 7.022 1.00 0.00 O ATOM 51 CB VAL A 4 -8.462 -4.503 4.952 1.00 0.00 C ATOM 52 CG1 VAL A 4 -9.131 -3.986 3.674 1.00 0.00 C ATOM 53 CG2 VAL A 4 -6.997 -4.050 4.985 1.00 0.00 C ATOM 0 H VAL A 4 -10.929 -4.833 5.288 1.00 0.00 H new ATOM 0 HA VAL A 4 -8.711 -4.371 7.084 1.00 0.00 H new ATOM 0 HB VAL A 4 -8.508 -5.592 4.957 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -8.600 -4.372 2.804 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -10.168 -4.322 3.645 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -9.102 -2.896 3.663 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -6.479 -4.429 4.104 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -6.953 -2.961 4.992 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -6.516 -4.438 5.883 1.00 0.00 H new ATOM 63 N ILE A 5 -9.883 -1.755 5.437 1.00 0.00 N ATOM 64 CA ILE A 5 -9.834 -0.263 5.456 1.00 0.00 C ATOM 65 C ILE A 5 -10.012 0.245 6.890 1.00 0.00 C ATOM 66 O ILE A 5 -9.543 1.309 7.242 1.00 0.00 O ATOM 67 CB ILE A 5 -10.956 0.296 4.576 1.00 0.00 C ATOM 68 CG1 ILE A 5 -10.720 -0.140 3.121 1.00 0.00 C ATOM 69 CG2 ILE A 5 -10.962 1.831 4.668 1.00 0.00 C ATOM 70 CD1 ILE A 5 -11.950 0.187 2.267 1.00 0.00 C ATOM 0 H ILE A 5 -10.535 -2.160 4.765 1.00 0.00 H new ATOM 0 HA ILE A 5 -8.869 0.069 5.074 1.00 0.00 H new ATOM 0 HB ILE A 5 -11.919 -0.085 4.917 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -9.843 0.367 2.719 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -10.515 -1.210 3.082 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -11.760 2.230 4.042 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -11.127 2.133 5.702 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -10.003 2.220 4.325 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -11.772 -0.126 1.238 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -12.818 -0.341 2.662 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -12.136 1.261 2.293 1.00 0.00 H new ATOM 82 N SER A 6 -10.681 -0.504 7.716 1.00 0.00 N ATOM 83 CA SER A 6 -10.882 -0.060 9.122 1.00 0.00 C ATOM 84 C SER A 6 -9.545 -0.089 9.866 1.00 0.00 C ATOM 85 O SER A 6 -9.266 0.754 10.696 1.00 0.00 O ATOM 86 CB SER A 6 -11.870 -0.997 9.817 1.00 0.00 C ATOM 87 OG SER A 6 -13.109 -0.975 9.120 1.00 0.00 O ATOM 0 H SER A 6 -11.098 -1.405 7.480 1.00 0.00 H new ATOM 0 HA SER A 6 -11.278 0.956 9.126 1.00 0.00 H new ATOM 0 HB2 SER A 6 -11.471 -2.011 9.841 1.00 0.00 H new ATOM 0 HB3 SER A 6 -12.016 -0.687 10.852 1.00 0.00 H new ATOM 0 HG SER A 6 -13.122 -1.693 8.453 1.00 0.00 H new ATOM 93 N LYS A 7 -8.720 -1.064 9.587 1.00 0.00 N ATOM 94 CA LYS A 7 -7.405 -1.160 10.293 1.00 0.00 C ATOM 95 C LYS A 7 -6.440 -0.080 9.780 1.00 0.00 C ATOM 96 O LYS A 7 -5.583 0.384 10.504 1.00 0.00 O ATOM 97 CB LYS A 7 -6.816 -2.587 10.113 1.00 0.00 C ATOM 98 CG LYS A 7 -5.984 -2.729 8.806 1.00 0.00 C ATOM 99 CD LYS A 7 -4.480 -2.481 9.079 1.00 0.00 C ATOM 100 CE LYS A 7 -3.809 -3.769 9.576 1.00 0.00 C ATOM 101 NZ LYS A 7 -2.372 -3.500 9.864 1.00 0.00 N ATOM 0 H LYS A 7 -8.898 -1.798 8.902 1.00 0.00 H new ATOM 0 HA LYS A 7 -7.553 -0.985 11.359 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -6.185 -2.827 10.969 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -7.629 -3.313 10.103 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -6.122 -3.726 8.389 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -6.345 -2.019 8.062 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -3.990 -2.136 8.168 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -4.364 -1.692 9.822 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -4.310 -4.130 10.474 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -3.900 -4.553 8.824 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -1.820 -4.370 9.719 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -2.023 -2.758 9.224 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -2.269 -3.184 10.850 1.00 0.00 H new ATOM 115 N ILE A 8 -6.564 0.319 8.542 1.00 0.00 N ATOM 116 CA ILE A 8 -5.640 1.362 8.000 1.00 0.00 C ATOM 117 C ILE A 8 -5.785 2.642 8.829 1.00 0.00 C ATOM 118 O ILE A 8 -4.857 3.415 8.966 1.00 0.00 O ATOM 119 CB ILE A 8 -5.980 1.673 6.526 1.00 0.00 C ATOM 120 CG1 ILE A 8 -6.208 0.375 5.718 1.00 0.00 C ATOM 121 CG2 ILE A 8 -4.847 2.491 5.894 1.00 0.00 C ATOM 122 CD1 ILE A 8 -4.906 -0.405 5.507 1.00 0.00 C ATOM 0 H ILE A 8 -7.261 -0.029 7.884 1.00 0.00 H new ATOM 0 HA ILE A 8 -4.617 0.990 8.056 1.00 0.00 H new ATOM 0 HB ILE A 8 -6.904 2.251 6.504 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -6.928 -0.255 6.240 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -6.644 0.622 4.750 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -5.091 2.708 4.854 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -4.725 3.426 6.441 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -3.919 1.921 5.937 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -5.112 -1.310 4.935 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -4.195 0.215 4.961 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -4.483 -0.676 6.474 1.00 0.00 H new ATOM 134 N MET A 9 -6.945 2.874 9.376 1.00 0.00 N ATOM 135 CA MET A 9 -7.160 4.105 10.189 1.00 0.00 C ATOM 136 C MET A 9 -6.181 4.126 11.365 1.00 0.00 C ATOM 137 O MET A 9 -6.092 5.095 12.092 1.00 0.00 O ATOM 138 CB MET A 9 -8.594 4.112 10.722 1.00 0.00 C ATOM 139 CG MET A 9 -9.580 4.261 9.558 1.00 0.00 C ATOM 140 SD MET A 9 -9.481 5.943 8.889 1.00 0.00 S ATOM 141 CE MET A 9 -10.706 6.711 9.980 1.00 0.00 C ATOM 0 H MET A 9 -7.757 2.262 9.295 1.00 0.00 H new ATOM 0 HA MET A 9 -6.993 4.984 9.567 1.00 0.00 H new ATOM 0 HB2 MET A 9 -8.795 3.188 11.264 1.00 0.00 H new ATOM 0 HB3 MET A 9 -8.725 4.931 11.429 1.00 0.00 H new ATOM 0 HG2 MET A 9 -9.350 3.535 8.778 1.00 0.00 H new ATOM 0 HG3 MET A 9 -10.594 4.053 9.899 1.00 0.00 H new ATOM 0 HE1 MET A 9 -10.801 7.768 9.733 1.00 0.00 H new ATOM 0 HE2 MET A 9 -11.670 6.219 9.848 1.00 0.00 H new ATOM 0 HE3 MET A 9 -10.385 6.608 11.017 1.00 0.00 H new ATOM 151 N GLU A 10 -5.449 3.065 11.560 1.00 0.00 N ATOM 152 CA GLU A 10 -4.482 3.025 12.692 1.00 0.00 C ATOM 153 C GLU A 10 -3.329 3.992 12.413 1.00 0.00 C ATOM 154 O GLU A 10 -2.839 4.663 13.300 1.00 0.00 O ATOM 155 CB GLU A 10 -3.943 1.595 12.840 1.00 0.00 C ATOM 156 CG GLU A 10 -3.039 1.238 11.646 1.00 0.00 C ATOM 157 CD GLU A 10 -2.783 -0.272 11.619 1.00 0.00 C ATOM 158 OE1 GLU A 10 -3.665 -1.013 12.023 1.00 0.00 O ATOM 159 OE2 GLU A 10 -1.709 -0.661 11.196 1.00 0.00 O ATOM 0 H GLU A 10 -5.479 2.224 10.984 1.00 0.00 H new ATOM 0 HA GLU A 10 -4.979 3.323 13.615 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -3.381 1.505 13.770 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -4.773 0.891 12.900 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -3.511 1.552 10.715 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -2.093 1.775 11.721 1.00 0.00 H new ATOM 166 N ASN A 11 -2.895 4.055 11.179 1.00 0.00 N ATOM 167 CA ASN A 11 -1.769 4.962 10.796 1.00 0.00 C ATOM 168 C ASN A 11 -2.289 6.018 9.811 1.00 0.00 C ATOM 169 O ASN A 11 -2.254 5.810 8.615 1.00 0.00 O ATOM 170 CB ASN A 11 -0.679 4.131 10.107 1.00 0.00 C ATOM 171 CG ASN A 11 0.028 3.249 11.140 1.00 0.00 C ATOM 172 OD1 ASN A 11 0.230 2.072 10.915 1.00 0.00 O ATOM 173 ND2 ASN A 11 0.415 3.772 12.271 1.00 0.00 N ATOM 0 H ASN A 11 -3.279 3.508 10.409 1.00 0.00 H new ATOM 0 HA ASN A 11 -1.364 5.451 11.682 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -1.120 3.511 9.326 1.00 0.00 H new ATOM 0 HB3 ASN A 11 0.042 4.789 9.622 1.00 0.00 H new ATOM 0 HD21 ASN A 11 0.887 3.193 12.966 1.00 0.00 H new ATOM 0 HD22 ASN A 11 0.246 4.760 12.460 1.00 0.00 H new ATOM 180 N PRO A 12 -2.768 7.145 10.292 1.00 0.00 N ATOM 181 CA PRO A 12 -3.290 8.225 9.404 1.00 0.00 C ATOM 182 C PRO A 12 -2.350 8.482 8.219 1.00 0.00 C ATOM 183 O PRO A 12 -2.713 9.105 7.241 1.00 0.00 O ATOM 184 CB PRO A 12 -3.364 9.442 10.336 1.00 0.00 C ATOM 185 CG PRO A 12 -3.637 8.852 11.684 1.00 0.00 C ATOM 186 CD PRO A 12 -2.869 7.523 11.718 1.00 0.00 C ATOM 0 HA PRO A 12 -4.250 7.976 8.952 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -2.432 10.007 10.329 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -4.155 10.128 10.034 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -3.302 9.519 12.479 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -4.705 8.691 11.832 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -1.885 7.640 12.173 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -3.400 6.767 12.297 1.00 0.00 H new ATOM 194 N ASP A 13 -1.146 7.990 8.309 1.00 0.00 N ATOM 195 CA ASP A 13 -0.164 8.176 7.206 1.00 0.00 C ATOM 196 C ASP A 13 -0.570 7.307 6.014 1.00 0.00 C ATOM 197 O ASP A 13 -0.547 7.740 4.879 1.00 0.00 O ATOM 198 CB ASP A 13 1.225 7.756 7.692 1.00 0.00 C ATOM 199 CG ASP A 13 2.266 8.090 6.622 1.00 0.00 C ATOM 200 OD1 ASP A 13 2.015 8.992 5.840 1.00 0.00 O ATOM 201 OD2 ASP A 13 3.296 7.438 6.603 1.00 0.00 O ATOM 0 H ASP A 13 -0.797 7.461 9.109 1.00 0.00 H new ATOM 0 HA ASP A 13 -0.145 9.223 6.903 1.00 0.00 H new ATOM 0 HB2 ASP A 13 1.467 8.270 8.622 1.00 0.00 H new ATOM 0 HB3 ASP A 13 1.239 6.687 7.906 1.00 0.00 H new ATOM 206 N VAL A 14 -0.946 6.081 6.267 1.00 0.00 N ATOM 207 CA VAL A 14 -1.360 5.178 5.155 1.00 0.00 C ATOM 208 C VAL A 14 -2.770 5.552 4.721 1.00 0.00 C ATOM 209 O VAL A 14 -3.094 5.552 3.551 1.00 0.00 O ATOM 210 CB VAL A 14 -1.335 3.730 5.647 1.00 0.00 C ATOM 211 CG1 VAL A 14 -1.704 2.790 4.500 1.00 0.00 C ATOM 212 CG2 VAL A 14 0.069 3.389 6.153 1.00 0.00 C ATOM 0 H VAL A 14 -0.984 5.666 7.198 1.00 0.00 H new ATOM 0 HA VAL A 14 -0.678 5.281 4.311 1.00 0.00 H new ATOM 0 HB VAL A 14 -2.055 3.611 6.457 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -1.685 1.759 4.854 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -2.704 3.032 4.139 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -0.987 2.908 3.688 1.00 0.00 H new ATOM 0 HG21 VAL A 14 0.089 2.357 6.504 1.00 0.00 H new ATOM 0 HG22 VAL A 14 0.787 3.510 5.342 1.00 0.00 H new ATOM 0 HG23 VAL A 14 0.332 4.057 6.974 1.00 0.00 H new ATOM 222 N ALA A 15 -3.606 5.885 5.657 1.00 0.00 N ATOM 223 CA ALA A 15 -4.993 6.279 5.309 1.00 0.00 C ATOM 224 C ALA A 15 -4.940 7.515 4.411 1.00 0.00 C ATOM 225 O ALA A 15 -5.713 7.664 3.486 1.00 0.00 O ATOM 226 CB ALA A 15 -5.745 6.607 6.593 1.00 0.00 C ATOM 0 H ALA A 15 -3.387 5.901 6.653 1.00 0.00 H new ATOM 0 HA ALA A 15 -5.502 5.469 4.786 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -6.767 6.899 6.352 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -5.761 5.730 7.240 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -5.246 7.428 7.108 1.00 0.00 H new ATOM 232 N MET A 16 -4.015 8.396 4.675 1.00 0.00 N ATOM 233 CA MET A 16 -3.880 9.618 3.840 1.00 0.00 C ATOM 234 C MET A 16 -3.226 9.222 2.524 1.00 0.00 C ATOM 235 O MET A 16 -3.556 9.725 1.468 1.00 0.00 O ATOM 236 CB MET A 16 -2.992 10.626 4.566 1.00 0.00 C ATOM 237 CG MET A 16 -2.999 11.958 3.812 1.00 0.00 C ATOM 238 SD MET A 16 -1.975 13.158 4.699 1.00 0.00 S ATOM 239 CE MET A 16 -2.668 14.649 3.943 1.00 0.00 C ATOM 0 H MET A 16 -3.343 8.319 5.439 1.00 0.00 H new ATOM 0 HA MET A 16 -4.857 10.066 3.657 1.00 0.00 H new ATOM 0 HB2 MET A 16 -3.350 10.772 5.585 1.00 0.00 H new ATOM 0 HB3 MET A 16 -1.974 10.243 4.637 1.00 0.00 H new ATOM 0 HG2 MET A 16 -2.619 11.817 2.800 1.00 0.00 H new ATOM 0 HG3 MET A 16 -4.019 12.331 3.721 1.00 0.00 H new ATOM 0 HE1 MET A 16 -2.172 15.529 4.353 1.00 0.00 H new ATOM 0 HE2 MET A 16 -2.515 14.615 2.864 1.00 0.00 H new ATOM 0 HE3 MET A 16 -3.736 14.702 4.156 1.00 0.00 H new ATOM 249 N ALA A 17 -2.303 8.305 2.588 1.00 0.00 N ATOM 250 CA ALA A 17 -1.620 7.846 1.351 1.00 0.00 C ATOM 251 C ALA A 17 -2.629 7.064 0.521 1.00 0.00 C ATOM 252 O ALA A 17 -2.610 7.085 -0.692 1.00 0.00 O ATOM 253 CB ALA A 17 -0.440 6.946 1.723 1.00 0.00 C ATOM 0 H ALA A 17 -1.992 7.853 3.448 1.00 0.00 H new ATOM 0 HA ALA A 17 -1.244 8.696 0.782 1.00 0.00 H new ATOM 0 HB1 ALA A 17 0.061 6.609 0.815 1.00 0.00 H new ATOM 0 HB2 ALA A 17 0.264 7.505 2.340 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -0.803 6.082 2.279 1.00 0.00 H new ATOM 259 N PHE A 18 -3.527 6.387 1.179 1.00 0.00 N ATOM 260 CA PHE A 18 -4.566 5.611 0.446 1.00 0.00 C ATOM 261 C PHE A 18 -5.295 6.565 -0.511 1.00 0.00 C ATOM 262 O PHE A 18 -5.909 6.149 -1.474 1.00 0.00 O ATOM 263 CB PHE A 18 -5.559 5.025 1.475 1.00 0.00 C ATOM 264 CG PHE A 18 -5.283 3.551 1.733 1.00 0.00 C ATOM 265 CD1 PHE A 18 -3.965 3.091 1.863 1.00 0.00 C ATOM 266 CD2 PHE A 18 -6.351 2.647 1.853 1.00 0.00 C ATOM 267 CE1 PHE A 18 -3.717 1.735 2.109 1.00 0.00 C ATOM 268 CE2 PHE A 18 -6.099 1.293 2.099 1.00 0.00 C ATOM 269 CZ PHE A 18 -4.783 0.837 2.228 1.00 0.00 C ATOM 0 H PHE A 18 -3.587 6.337 2.196 1.00 0.00 H new ATOM 0 HA PHE A 18 -4.118 4.797 -0.124 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -5.486 5.580 2.410 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -6.579 5.148 1.110 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -3.141 3.783 1.773 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -7.368 2.997 1.755 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -2.701 1.382 2.207 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -6.922 0.599 2.189 1.00 0.00 H new ATOM 0 HZ PHE A 18 -4.590 -0.208 2.419 1.00 0.00 H new ATOM 279 N GLN A 19 -5.227 7.845 -0.247 1.00 0.00 N ATOM 280 CA GLN A 19 -5.908 8.838 -1.130 1.00 0.00 C ATOM 281 C GLN A 19 -4.964 9.252 -2.261 1.00 0.00 C ATOM 282 O GLN A 19 -5.091 10.322 -2.822 1.00 0.00 O ATOM 283 CB GLN A 19 -6.281 10.073 -0.307 1.00 0.00 C ATOM 284 CG GLN A 19 -7.214 9.664 0.835 1.00 0.00 C ATOM 285 CD GLN A 19 -7.602 10.902 1.645 1.00 0.00 C ATOM 286 OE1 GLN A 19 -6.886 11.306 2.540 1.00 0.00 O ATOM 287 NE2 GLN A 19 -8.715 11.526 1.368 1.00 0.00 N ATOM 0 H GLN A 19 -4.727 8.246 0.546 1.00 0.00 H new ATOM 0 HA GLN A 19 -6.807 8.391 -1.553 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -5.382 10.541 0.094 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -6.769 10.812 -0.942 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -8.107 9.184 0.435 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -6.721 8.935 1.478 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -9.316 11.187 0.617 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -8.983 12.352 1.903 1.00 0.00 H new ATOM 296 N ASN A 20 -4.022 8.404 -2.607 1.00 0.00 N ATOM 297 CA ASN A 20 -3.063 8.723 -3.711 1.00 0.00 C ATOM 298 C ASN A 20 -3.334 7.758 -4.871 1.00 0.00 C ATOM 299 O ASN A 20 -3.703 6.622 -4.649 1.00 0.00 O ATOM 300 CB ASN A 20 -1.629 8.527 -3.208 1.00 0.00 C ATOM 301 CG ASN A 20 -1.303 9.591 -2.159 1.00 0.00 C ATOM 302 OD1 ASN A 20 -2.206 9.915 -1.274 1.00 0.00 O flip ATOM 303 ND2 ASN A 20 -0.216 10.134 -2.144 1.00 0.00 N flip ATOM 0 H ASN A 20 -3.877 7.496 -2.166 1.00 0.00 H new ATOM 0 HA ASN A 20 -3.189 9.755 -4.040 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -1.517 7.532 -2.778 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -0.928 8.596 -4.040 1.00 0.00 H new ATOM 0 HD21 ASN A 20 0.490 9.881 -2.835 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -0.010 10.843 -1.440 1.00 0.00 H new ATOM 310 N PRO A 21 -3.172 8.188 -6.099 1.00 0.00 N ATOM 311 CA PRO A 21 -3.432 7.310 -7.276 1.00 0.00 C ATOM 312 C PRO A 21 -2.385 6.195 -7.410 1.00 0.00 C ATOM 313 O PRO A 21 -2.714 5.048 -7.639 1.00 0.00 O ATOM 314 CB PRO A 21 -3.373 8.279 -8.470 1.00 0.00 C ATOM 315 CG PRO A 21 -2.466 9.378 -8.015 1.00 0.00 C ATOM 316 CD PRO A 21 -2.726 9.534 -6.512 1.00 0.00 C ATOM 0 HA PRO A 21 -4.384 6.786 -7.197 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -2.984 7.787 -9.362 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -4.363 8.660 -8.722 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -1.422 9.130 -8.208 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -2.677 10.306 -8.547 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -1.826 9.840 -5.978 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -3.487 10.288 -6.312 1.00 0.00 H new ATOM 324 N ARG A 22 -1.131 6.524 -7.272 1.00 0.00 N ATOM 325 CA ARG A 22 -0.071 5.483 -7.394 1.00 0.00 C ATOM 326 C ARG A 22 -0.286 4.413 -6.320 1.00 0.00 C ATOM 327 O ARG A 22 -0.002 3.249 -6.523 1.00 0.00 O ATOM 328 CB ARG A 22 1.310 6.131 -7.213 1.00 0.00 C ATOM 329 CG ARG A 22 1.398 7.426 -8.032 1.00 0.00 C ATOM 330 CD ARG A 22 1.057 7.147 -9.503 1.00 0.00 C ATOM 331 NE ARG A 22 1.724 5.886 -9.941 1.00 0.00 N ATOM 332 CZ ARG A 22 1.423 5.351 -11.095 1.00 0.00 C ATOM 333 NH1 ARG A 22 0.535 5.916 -11.869 1.00 0.00 N ATOM 334 NH2 ARG A 22 2.010 4.250 -11.475 1.00 0.00 N ATOM 0 H ARG A 22 -0.794 7.467 -7.080 1.00 0.00 H new ATOM 0 HA ARG A 22 -0.123 5.022 -8.380 1.00 0.00 H new ATOM 0 HB2 ARG A 22 1.484 6.346 -6.159 1.00 0.00 H new ATOM 0 HB3 ARG A 22 2.090 5.438 -7.530 1.00 0.00 H new ATOM 0 HG2 ARG A 22 0.711 8.169 -7.626 1.00 0.00 H new ATOM 0 HG3 ARG A 22 2.401 7.845 -7.957 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -0.023 7.061 -9.627 1.00 0.00 H new ATOM 0 HD3 ARG A 22 1.384 7.979 -10.127 1.00 0.00 H new ATOM 0 HE ARG A 22 2.416 5.441 -9.339 1.00 0.00 H new ATOM 0 HH11 ARG A 22 0.075 6.777 -11.573 1.00 0.00 H new ATOM 0 HH12 ARG A 22 0.302 5.496 -12.769 1.00 0.00 H new ATOM 0 HH21 ARG A 22 2.703 3.807 -10.872 1.00 0.00 H new ATOM 0 HH22 ARG A 22 1.776 3.832 -12.375 1.00 0.00 H new ATOM 348 N VAL A 23 -0.790 4.801 -5.181 1.00 0.00 N ATOM 349 CA VAL A 23 -1.030 3.812 -4.090 1.00 0.00 C ATOM 350 C VAL A 23 -2.252 2.967 -4.443 1.00 0.00 C ATOM 351 O VAL A 23 -2.196 1.753 -4.450 1.00 0.00 O ATOM 352 CB VAL A 23 -1.269 4.557 -2.774 1.00 0.00 C ATOM 353 CG1 VAL A 23 -1.554 3.554 -1.649 1.00 0.00 C ATOM 354 CG2 VAL A 23 -0.018 5.368 -2.428 1.00 0.00 C ATOM 0 H VAL A 23 -1.047 5.762 -4.957 1.00 0.00 H new ATOM 0 HA VAL A 23 -0.162 3.162 -3.978 1.00 0.00 H new ATOM 0 HB VAL A 23 -2.126 5.221 -2.883 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -1.723 4.092 -0.716 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -2.441 2.971 -1.897 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -0.701 2.885 -1.533 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -0.178 5.903 -1.492 1.00 0.00 H new ATOM 0 HG22 VAL A 23 0.833 4.696 -2.321 1.00 0.00 H new ATOM 0 HG23 VAL A 23 0.183 6.084 -3.225 1.00 0.00 H new ATOM 364 N GLN A 24 -3.356 3.595 -4.753 1.00 0.00 N ATOM 365 CA GLN A 24 -4.571 2.817 -5.123 1.00 0.00 C ATOM 366 C GLN A 24 -4.224 1.924 -6.313 1.00 0.00 C ATOM 367 O GLN A 24 -4.698 0.814 -6.436 1.00 0.00 O ATOM 368 CB GLN A 24 -5.701 3.775 -5.507 1.00 0.00 C ATOM 369 CG GLN A 24 -6.166 4.543 -4.268 1.00 0.00 C ATOM 370 CD GLN A 24 -7.209 5.586 -4.675 1.00 0.00 C ATOM 371 OE1 GLN A 24 -8.026 5.340 -5.540 1.00 0.00 O ATOM 372 NE2 GLN A 24 -7.216 6.749 -4.083 1.00 0.00 N ATOM 0 H GLN A 24 -3.467 4.609 -4.766 1.00 0.00 H new ATOM 0 HA GLN A 24 -4.899 2.209 -4.280 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -5.357 4.472 -6.271 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -6.534 3.218 -5.936 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -6.591 3.854 -3.538 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -5.317 5.030 -3.789 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -6.530 6.956 -3.357 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -7.907 7.451 -4.346 1.00 0.00 H new ATOM 381 N ALA A 25 -3.379 2.405 -7.183 1.00 0.00 N ATOM 382 CA ALA A 25 -2.971 1.595 -8.362 1.00 0.00 C ATOM 383 C ALA A 25 -2.043 0.479 -7.893 1.00 0.00 C ATOM 384 O ALA A 25 -2.059 -0.616 -8.415 1.00 0.00 O ATOM 385 CB ALA A 25 -2.233 2.493 -9.356 1.00 0.00 C ATOM 0 H ALA A 25 -2.952 3.330 -7.126 1.00 0.00 H new ATOM 0 HA ALA A 25 -3.848 1.165 -8.846 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -1.931 1.905 -10.223 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -2.892 3.300 -9.676 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -1.349 2.915 -8.878 1.00 0.00 H new ATOM 391 N ALA A 26 -1.240 0.748 -6.903 1.00 0.00 N ATOM 392 CA ALA A 26 -0.319 -0.300 -6.389 1.00 0.00 C ATOM 393 C ALA A 26 -1.147 -1.392 -5.709 1.00 0.00 C ATOM 394 O ALA A 26 -0.896 -2.568 -5.872 1.00 0.00 O ATOM 395 CB ALA A 26 0.648 0.325 -5.380 1.00 0.00 C ATOM 0 H ALA A 26 -1.182 1.649 -6.428 1.00 0.00 H new ATOM 0 HA ALA A 26 0.254 -0.732 -7.209 1.00 0.00 H new ATOM 0 HB1 ALA A 26 1.324 -0.441 -5.002 1.00 0.00 H new ATOM 0 HB2 ALA A 26 1.226 1.110 -5.868 1.00 0.00 H new ATOM 0 HB3 ALA A 26 0.083 0.752 -4.551 1.00 0.00 H new ATOM 401 N LEU A 27 -2.141 -1.006 -4.953 1.00 0.00 N ATOM 402 CA LEU A 27 -3.000 -2.014 -4.266 1.00 0.00 C ATOM 403 C LEU A 27 -3.878 -2.713 -5.301 1.00 0.00 C ATOM 404 O LEU A 27 -3.973 -3.924 -5.331 1.00 0.00 O ATOM 405 CB LEU A 27 -3.892 -1.313 -3.236 1.00 0.00 C ATOM 406 CG LEU A 27 -3.029 -0.542 -2.218 1.00 0.00 C ATOM 407 CD1 LEU A 27 -3.914 0.438 -1.443 1.00 0.00 C ATOM 408 CD2 LEU A 27 -2.366 -1.517 -1.228 1.00 0.00 C ATOM 0 H LEU A 27 -2.395 -0.033 -4.782 1.00 0.00 H new ATOM 0 HA LEU A 27 -2.370 -2.746 -3.761 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -4.572 -0.626 -3.741 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -4.508 -2.048 -2.718 1.00 0.00 H new ATOM 0 HG LEU A 27 -2.251 0.001 -2.755 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -3.306 0.985 -0.722 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -4.373 1.141 -2.138 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -4.693 -0.113 -0.917 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -1.760 -0.957 -0.516 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -3.136 -2.071 -0.692 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -1.731 -2.215 -1.774 1.00 0.00 H new ATOM 420 N MET A 28 -4.516 -1.966 -6.159 1.00 0.00 N ATOM 421 CA MET A 28 -5.374 -2.603 -7.196 1.00 0.00 C ATOM 422 C MET A 28 -4.496 -3.529 -8.034 1.00 0.00 C ATOM 423 O MET A 28 -4.888 -4.627 -8.379 1.00 0.00 O ATOM 424 CB MET A 28 -6.006 -1.515 -8.084 1.00 0.00 C ATOM 425 CG MET A 28 -7.290 -0.979 -7.433 1.00 0.00 C ATOM 426 SD MET A 28 -6.972 -0.551 -5.702 1.00 0.00 S ATOM 427 CE MET A 28 -8.581 0.201 -5.356 1.00 0.00 C ATOM 0 H MET A 28 -4.481 -0.947 -6.187 1.00 0.00 H new ATOM 0 HA MET A 28 -6.177 -3.175 -6.731 1.00 0.00 H new ATOM 0 HB2 MET A 28 -5.298 -0.700 -8.233 1.00 0.00 H new ATOM 0 HB3 MET A 28 -6.232 -1.925 -9.068 1.00 0.00 H new ATOM 0 HG2 MET A 28 -7.644 -0.102 -7.974 1.00 0.00 H new ATOM 0 HG3 MET A 28 -8.079 -1.729 -7.492 1.00 0.00 H new ATOM 0 HE1 MET A 28 -8.608 0.543 -4.321 1.00 0.00 H new ATOM 0 HE2 MET A 28 -8.737 1.049 -6.023 1.00 0.00 H new ATOM 0 HE3 MET A 28 -9.369 -0.536 -5.515 1.00 0.00 H new ATOM 437 N GLU A 29 -3.302 -3.106 -8.347 1.00 0.00 N ATOM 438 CA GLU A 29 -2.400 -3.979 -9.142 1.00 0.00 C ATOM 439 C GLU A 29 -1.883 -5.099 -8.239 1.00 0.00 C ATOM 440 O GLU A 29 -1.623 -6.196 -8.691 1.00 0.00 O ATOM 441 CB GLU A 29 -1.218 -3.169 -9.689 1.00 0.00 C ATOM 442 CG GLU A 29 -0.489 -3.987 -10.778 1.00 0.00 C ATOM 443 CD GLU A 29 -1.180 -3.789 -12.132 1.00 0.00 C ATOM 444 OE1 GLU A 29 -2.353 -3.455 -12.133 1.00 0.00 O ATOM 445 OE2 GLU A 29 -0.522 -3.973 -13.142 1.00 0.00 O ATOM 0 H GLU A 29 -2.916 -2.198 -8.087 1.00 0.00 H new ATOM 0 HA GLU A 29 -2.950 -4.399 -9.985 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -1.572 -2.225 -10.105 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -0.528 -2.923 -8.882 1.00 0.00 H new ATOM 0 HG2 GLU A 29 0.553 -3.674 -10.843 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -0.489 -5.044 -10.512 1.00 0.00 H new ATOM 452 N CYS A 30 -1.737 -4.840 -6.958 1.00 0.00 N ATOM 453 CA CYS A 30 -1.242 -5.913 -6.038 1.00 0.00 C ATOM 454 C CYS A 30 -2.090 -7.167 -6.253 1.00 0.00 C ATOM 455 O CYS A 30 -1.651 -8.277 -6.026 1.00 0.00 O ATOM 456 CB CYS A 30 -1.365 -5.457 -4.581 1.00 0.00 C ATOM 457 SG CYS A 30 -0.548 -6.661 -3.505 1.00 0.00 S ATOM 0 H CYS A 30 -1.937 -3.943 -6.516 1.00 0.00 H new ATOM 0 HA CYS A 30 -0.194 -6.124 -6.251 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -0.911 -4.474 -4.456 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -2.415 -5.360 -4.306 1.00 0.00 H new ATOM 0 HG CYS A 30 -0.629 -7.844 -4.037 1.00 0.00 H new ATOM 463 N SER A 31 -3.304 -6.990 -6.706 1.00 0.00 N ATOM 464 CA SER A 31 -4.188 -8.152 -6.957 1.00 0.00 C ATOM 465 C SER A 31 -3.473 -9.133 -7.886 1.00 0.00 C ATOM 466 O SER A 31 -3.555 -10.333 -7.720 1.00 0.00 O ATOM 467 CB SER A 31 -5.484 -7.676 -7.613 1.00 0.00 C ATOM 468 OG SER A 31 -5.191 -7.139 -8.896 1.00 0.00 O ATOM 0 H SER A 31 -3.718 -6.081 -6.912 1.00 0.00 H new ATOM 0 HA SER A 31 -4.423 -8.645 -6.014 1.00 0.00 H new ATOM 0 HB2 SER A 31 -6.185 -8.506 -7.705 1.00 0.00 H new ATOM 0 HB3 SER A 31 -5.964 -6.921 -6.991 1.00 0.00 H new ATOM 0 HG SER A 31 -4.780 -6.255 -8.795 1.00 0.00 H new ATOM 474 N GLU A 32 -2.762 -8.629 -8.863 1.00 0.00 N ATOM 475 CA GLU A 32 -2.034 -9.542 -9.793 1.00 0.00 C ATOM 476 C GLU A 32 -1.088 -10.419 -8.976 1.00 0.00 C ATOM 477 O GLU A 32 -1.165 -11.629 -9.013 1.00 0.00 O ATOM 478 CB GLU A 32 -1.216 -8.718 -10.798 1.00 0.00 C ATOM 479 CG GLU A 32 -2.155 -8.015 -11.786 1.00 0.00 C ATOM 480 CD GLU A 32 -2.782 -9.046 -12.728 1.00 0.00 C ATOM 481 OE1 GLU A 32 -2.073 -9.541 -13.589 1.00 0.00 O ATOM 482 OE2 GLU A 32 -3.960 -9.323 -12.573 1.00 0.00 O ATOM 0 H GLU A 32 -2.655 -7.633 -9.055 1.00 0.00 H new ATOM 0 HA GLU A 32 -2.750 -10.160 -10.335 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -0.612 -7.980 -10.270 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -0.527 -9.367 -11.338 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -2.936 -7.482 -11.243 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -1.603 -7.272 -12.361 1.00 0.00 H new ATOM 489 N ASN A 33 -0.209 -9.809 -8.223 1.00 0.00 N ATOM 490 CA ASN A 33 0.741 -10.597 -7.379 1.00 0.00 C ATOM 491 C ASN A 33 1.797 -9.643 -6.788 1.00 0.00 C ATOM 492 O ASN A 33 2.125 -8.644 -7.391 1.00 0.00 O ATOM 493 CB ASN A 33 1.447 -11.672 -8.232 1.00 0.00 C ATOM 494 CG ASN A 33 1.696 -11.129 -9.641 1.00 0.00 C ATOM 495 OD1 ASN A 33 1.759 -9.932 -9.841 1.00 0.00 O ATOM 496 ND2 ASN A 33 1.842 -11.964 -10.633 1.00 0.00 N ATOM 0 H ASN A 33 -0.107 -8.796 -8.156 1.00 0.00 H new ATOM 0 HA ASN A 33 0.187 -11.088 -6.578 1.00 0.00 H new ATOM 0 HB2 ASN A 33 2.392 -11.955 -7.769 1.00 0.00 H new ATOM 0 HB3 ASN A 33 0.834 -12.572 -8.281 1.00 0.00 H new ATOM 0 HD21 ASN A 33 2.009 -11.612 -11.576 1.00 0.00 H new ATOM 0 HD22 ASN A 33 1.789 -12.969 -10.466 1.00 0.00 H new ATOM 503 N PRO A 34 2.348 -9.949 -5.633 1.00 0.00 N ATOM 504 CA PRO A 34 3.400 -9.096 -4.999 1.00 0.00 C ATOM 505 C PRO A 34 4.487 -8.661 -5.997 1.00 0.00 C ATOM 506 O PRO A 34 5.349 -7.867 -5.678 1.00 0.00 O ATOM 507 CB PRO A 34 4.001 -10.009 -3.918 1.00 0.00 C ATOM 508 CG PRO A 34 2.886 -10.925 -3.529 1.00 0.00 C ATOM 509 CD PRO A 34 2.036 -11.129 -4.794 1.00 0.00 C ATOM 0 HA PRO A 34 2.985 -8.167 -4.609 1.00 0.00 H new ATOM 0 HB2 PRO A 34 4.856 -10.567 -4.301 1.00 0.00 H new ATOM 0 HB3 PRO A 34 4.355 -9.431 -3.064 1.00 0.00 H new ATOM 0 HG2 PRO A 34 3.273 -11.876 -3.163 1.00 0.00 H new ATOM 0 HG3 PRO A 34 2.290 -10.493 -2.725 1.00 0.00 H new ATOM 0 HD2 PRO A 34 2.294 -12.058 -5.302 1.00 0.00 H new ATOM 0 HD3 PRO A 34 0.973 -11.179 -4.556 1.00 0.00 H new ATOM 517 N MET A 35 4.467 -9.191 -7.192 1.00 0.00 N ATOM 518 CA MET A 35 5.512 -8.826 -8.196 1.00 0.00 C ATOM 519 C MET A 35 5.217 -7.446 -8.780 1.00 0.00 C ATOM 520 O MET A 35 6.004 -6.895 -9.523 1.00 0.00 O ATOM 521 CB MET A 35 5.515 -9.863 -9.324 1.00 0.00 C ATOM 522 CG MET A 35 5.824 -11.249 -8.751 1.00 0.00 C ATOM 523 SD MET A 35 7.549 -11.305 -8.202 1.00 0.00 S ATOM 524 CE MET A 35 7.469 -12.908 -7.366 1.00 0.00 C ATOM 0 H MET A 35 3.771 -9.862 -7.517 1.00 0.00 H new ATOM 0 HA MET A 35 6.486 -8.807 -7.707 1.00 0.00 H new ATOM 0 HB2 MET A 35 4.546 -9.873 -9.824 1.00 0.00 H new ATOM 0 HB3 MET A 35 6.258 -9.595 -10.075 1.00 0.00 H new ATOM 0 HG2 MET A 35 5.158 -11.466 -7.916 1.00 0.00 H new ATOM 0 HG3 MET A 35 5.647 -12.014 -9.507 1.00 0.00 H new ATOM 0 HE1 MET A 35 8.445 -13.147 -6.944 1.00 0.00 H new ATOM 0 HE2 MET A 35 6.729 -12.865 -6.567 1.00 0.00 H new ATOM 0 HE3 MET A 35 7.185 -13.678 -8.083 1.00 0.00 H new ATOM 534 N ASN A 36 4.085 -6.888 -8.463 1.00 0.00 N ATOM 535 CA ASN A 36 3.735 -5.550 -9.012 1.00 0.00 C ATOM 536 C ASN A 36 4.650 -4.478 -8.421 1.00 0.00 C ATOM 537 O ASN A 36 4.986 -3.510 -9.074 1.00 0.00 O ATOM 538 CB ASN A 36 2.290 -5.227 -8.655 1.00 0.00 C ATOM 539 CG ASN A 36 1.383 -6.323 -9.210 1.00 0.00 C ATOM 540 OD1 ASN A 36 0.678 -7.041 -8.386 1.00 0.00 O flip ATOM 541 ND2 ASN A 36 1.326 -6.536 -10.405 1.00 0.00 N flip ATOM 0 H ASN A 36 3.385 -7.301 -7.846 1.00 0.00 H new ATOM 0 HA ASN A 36 3.861 -5.566 -10.095 1.00 0.00 H new ATOM 0 HB2 ASN A 36 2.176 -5.156 -7.573 1.00 0.00 H new ATOM 0 HB3 ASN A 36 2.007 -4.259 -9.069 1.00 0.00 H new ATOM 0 HD21 ASN A 36 1.879 -5.972 -11.050 1.00 0.00 H new ATOM 0 HD22 ASN A 36 0.725 -7.278 -10.763 1.00 0.00 H new ATOM 548 N ILE A 37 5.051 -4.632 -7.190 1.00 0.00 N ATOM 549 CA ILE A 37 5.936 -3.607 -6.566 1.00 0.00 C ATOM 550 C ILE A 37 7.194 -3.434 -7.423 1.00 0.00 C ATOM 551 O ILE A 37 7.760 -2.363 -7.507 1.00 0.00 O ATOM 552 CB ILE A 37 6.317 -4.055 -5.145 1.00 0.00 C ATOM 553 CG1 ILE A 37 7.045 -2.914 -4.409 1.00 0.00 C ATOM 554 CG2 ILE A 37 7.235 -5.285 -5.210 1.00 0.00 C ATOM 555 CD1 ILE A 37 6.108 -1.714 -4.189 1.00 0.00 C ATOM 0 H ILE A 37 4.806 -5.420 -6.590 1.00 0.00 H new ATOM 0 HA ILE A 37 5.412 -2.653 -6.507 1.00 0.00 H new ATOM 0 HB ILE A 37 5.406 -4.311 -4.604 1.00 0.00 H new ATOM 0 HG12 ILE A 37 7.414 -3.273 -3.448 1.00 0.00 H new ATOM 0 HG13 ILE A 37 7.914 -2.600 -4.987 1.00 0.00 H new ATOM 0 HG21 ILE A 37 7.500 -5.595 -4.199 1.00 0.00 H new ATOM 0 HG22 ILE A 37 6.717 -6.100 -5.716 1.00 0.00 H new ATOM 0 HG23 ILE A 37 8.141 -5.034 -5.761 1.00 0.00 H new ATOM 0 HD11 ILE A 37 6.647 -0.923 -3.668 1.00 0.00 H new ATOM 0 HD12 ILE A 37 5.760 -1.342 -5.153 1.00 0.00 H new ATOM 0 HD13 ILE A 37 5.252 -2.026 -3.590 1.00 0.00 H new ATOM 567 N MET A 38 7.628 -4.484 -8.061 1.00 0.00 N ATOM 568 CA MET A 38 8.840 -4.390 -8.916 1.00 0.00 C ATOM 569 C MET A 38 8.603 -3.349 -10.012 1.00 0.00 C ATOM 570 O MET A 38 9.508 -2.976 -10.730 1.00 0.00 O ATOM 571 CB MET A 38 9.115 -5.754 -9.553 1.00 0.00 C ATOM 572 CG MET A 38 9.536 -6.750 -8.470 1.00 0.00 C ATOM 573 SD MET A 38 9.940 -8.339 -9.236 1.00 0.00 S ATOM 574 CE MET A 38 10.499 -9.180 -7.734 1.00 0.00 C ATOM 0 H MET A 38 7.193 -5.406 -8.026 1.00 0.00 H new ATOM 0 HA MET A 38 9.697 -4.093 -8.312 1.00 0.00 H new ATOM 0 HB2 MET A 38 8.223 -6.114 -10.066 1.00 0.00 H new ATOM 0 HB3 MET A 38 9.900 -5.664 -10.304 1.00 0.00 H new ATOM 0 HG2 MET A 38 10.399 -6.367 -7.925 1.00 0.00 H new ATOM 0 HG3 MET A 38 8.732 -6.877 -7.746 1.00 0.00 H new ATOM 0 HE1 MET A 38 10.802 -10.198 -7.978 1.00 0.00 H new ATOM 0 HE2 MET A 38 11.346 -8.641 -7.309 1.00 0.00 H new ATOM 0 HE3 MET A 38 9.686 -9.208 -7.009 1.00 0.00 H new ATOM 584 N LYS A 39 7.387 -2.878 -10.140 1.00 0.00 N ATOM 585 CA LYS A 39 7.068 -1.853 -11.183 1.00 0.00 C ATOM 586 C LYS A 39 7.039 -0.467 -10.536 1.00 0.00 C ATOM 587 O LYS A 39 7.592 0.482 -11.056 1.00 0.00 O ATOM 588 CB LYS A 39 5.696 -2.153 -11.795 1.00 0.00 C ATOM 589 CG LYS A 39 5.701 -3.556 -12.416 1.00 0.00 C ATOM 590 CD LYS A 39 4.272 -3.969 -12.797 1.00 0.00 C ATOM 591 CE LYS A 39 3.666 -2.953 -13.778 1.00 0.00 C ATOM 592 NZ LYS A 39 4.693 -2.543 -14.777 1.00 0.00 N ATOM 0 H LYS A 39 6.596 -3.162 -9.562 1.00 0.00 H new ATOM 0 HA LYS A 39 7.828 -1.880 -11.964 1.00 0.00 H new ATOM 0 HB2 LYS A 39 4.923 -2.087 -11.029 1.00 0.00 H new ATOM 0 HB3 LYS A 39 5.456 -1.409 -12.555 1.00 0.00 H new ATOM 0 HG2 LYS A 39 6.339 -3.569 -13.299 1.00 0.00 H new ATOM 0 HG3 LYS A 39 6.119 -4.273 -11.710 1.00 0.00 H new ATOM 0 HD2 LYS A 39 4.281 -4.961 -13.250 1.00 0.00 H new ATOM 0 HD3 LYS A 39 3.654 -4.033 -11.902 1.00 0.00 H new ATOM 0 HE2 LYS A 39 2.806 -3.391 -14.285 1.00 0.00 H new ATOM 0 HE3 LYS A 39 3.305 -2.080 -13.235 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 4.223 -2.237 -15.653 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 5.256 -1.757 -14.394 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 5.318 -3.348 -14.983 1.00 0.00 H new ATOM 606 N TYR A 40 6.398 -0.340 -9.403 1.00 0.00 N ATOM 607 CA TYR A 40 6.334 0.980 -8.723 1.00 0.00 C ATOM 608 C TYR A 40 7.663 1.250 -8.018 1.00 0.00 C ATOM 609 O TYR A 40 7.819 2.232 -7.320 1.00 0.00 O ATOM 610 CB TYR A 40 5.207 0.958 -7.692 1.00 0.00 C ATOM 611 CG TYR A 40 3.896 0.672 -8.384 1.00 0.00 C ATOM 612 CD1 TYR A 40 3.193 1.715 -8.996 1.00 0.00 C ATOM 613 CD2 TYR A 40 3.384 -0.632 -8.417 1.00 0.00 C ATOM 614 CE1 TYR A 40 1.978 1.458 -9.641 1.00 0.00 C ATOM 615 CE2 TYR A 40 2.170 -0.889 -9.063 1.00 0.00 C ATOM 616 CZ TYR A 40 1.467 0.156 -9.675 1.00 0.00 C ATOM 617 OH TYR A 40 0.269 -0.098 -10.312 1.00 0.00 O ATOM 0 H TYR A 40 5.916 -1.099 -8.921 1.00 0.00 H new ATOM 0 HA TYR A 40 6.145 1.764 -9.456 1.00 0.00 H new ATOM 0 HB2 TYR A 40 5.405 0.197 -6.937 1.00 0.00 H new ATOM 0 HB3 TYR A 40 5.155 1.915 -7.174 1.00 0.00 H new ATOM 0 HD1 TYR A 40 3.588 2.720 -8.971 1.00 0.00 H new ATOM 0 HD2 TYR A 40 3.926 -1.438 -7.944 1.00 0.00 H new ATOM 0 HE1 TYR A 40 1.435 2.264 -10.112 1.00 0.00 H new ATOM 0 HE2 TYR A 40 1.775 -1.894 -9.090 1.00 0.00 H new ATOM 0 HH TYR A 40 -0.394 -0.395 -9.655 1.00 0.00 H new ATOM 627 N GLN A 41 8.625 0.385 -8.197 1.00 0.00 N ATOM 628 CA GLN A 41 9.948 0.590 -7.539 1.00 0.00 C ATOM 629 C GLN A 41 10.463 1.995 -7.860 1.00 0.00 C ATOM 630 O GLN A 41 11.187 2.594 -7.090 1.00 0.00 O ATOM 631 CB GLN A 41 10.941 -0.455 -8.056 1.00 0.00 C ATOM 632 CG GLN A 41 10.920 -0.474 -9.586 1.00 0.00 C ATOM 633 CD GLN A 41 11.952 -1.480 -10.099 1.00 0.00 C ATOM 634 OE1 GLN A 41 12.942 -1.738 -9.445 1.00 0.00 O ATOM 635 NE2 GLN A 41 11.761 -2.062 -11.251 1.00 0.00 N ATOM 0 H GLN A 41 8.552 -0.455 -8.771 1.00 0.00 H new ATOM 0 HA GLN A 41 9.841 0.483 -6.460 1.00 0.00 H new ATOM 0 HB2 GLN A 41 11.945 -0.225 -7.699 1.00 0.00 H new ATOM 0 HB3 GLN A 41 10.683 -1.440 -7.667 1.00 0.00 H new ATOM 0 HG2 GLN A 41 9.926 -0.743 -9.943 1.00 0.00 H new ATOM 0 HG3 GLN A 41 11.141 0.520 -9.976 1.00 0.00 H new ATOM 0 HE21 GLN A 41 10.929 -1.845 -11.800 1.00 0.00 H new ATOM 0 HE22 GLN A 41 12.443 -2.734 -11.602 1.00 0.00 H new ATOM 644 N ASN A 42 10.082 2.529 -8.990 1.00 0.00 N ATOM 645 CA ASN A 42 10.534 3.899 -9.363 1.00 0.00 C ATOM 646 C ASN A 42 9.632 4.917 -8.669 1.00 0.00 C ATOM 647 O ASN A 42 10.022 6.040 -8.416 1.00 0.00 O ATOM 648 CB ASN A 42 10.430 4.075 -10.880 1.00 0.00 C ATOM 649 CG ASN A 42 11.407 3.124 -11.573 1.00 0.00 C ATOM 650 OD1 ASN A 42 12.598 3.364 -11.590 1.00 0.00 O ATOM 651 ND2 ASN A 42 10.950 2.045 -12.148 1.00 0.00 N ATOM 0 H ASN A 42 9.476 2.073 -9.672 1.00 0.00 H new ATOM 0 HA ASN A 42 11.569 4.047 -9.055 1.00 0.00 H new ATOM 0 HB2 ASN A 42 9.412 3.872 -11.211 1.00 0.00 H new ATOM 0 HB3 ASN A 42 10.654 5.106 -11.153 1.00 0.00 H new ATOM 0 HD21 ASN A 42 11.593 1.403 -12.612 1.00 0.00 H new ATOM 0 HD22 ASN A 42 9.950 1.844 -12.134 1.00 0.00 H new ATOM 658 N ASP A 43 8.423 4.529 -8.354 1.00 0.00 N ATOM 659 CA ASP A 43 7.488 5.469 -7.671 1.00 0.00 C ATOM 660 C ASP A 43 7.864 5.553 -6.185 1.00 0.00 C ATOM 661 O ASP A 43 7.337 4.837 -5.355 1.00 0.00 O ATOM 662 CB ASP A 43 6.050 4.949 -7.833 1.00 0.00 C ATOM 663 CG ASP A 43 5.055 6.092 -7.610 1.00 0.00 C ATOM 664 OD1 ASP A 43 5.203 6.795 -6.625 1.00 0.00 O ATOM 665 OD2 ASP A 43 4.167 6.245 -8.432 1.00 0.00 O ATOM 0 H ASP A 43 8.044 3.601 -8.541 1.00 0.00 H new ATOM 0 HA ASP A 43 7.557 6.464 -8.112 1.00 0.00 H new ATOM 0 HB2 ASP A 43 5.916 4.528 -8.829 1.00 0.00 H new ATOM 0 HB3 ASP A 43 5.861 4.147 -7.120 1.00 0.00 H new ATOM 670 N LYS A 44 8.789 6.415 -5.851 1.00 0.00 N ATOM 671 CA LYS A 44 9.234 6.543 -4.437 1.00 0.00 C ATOM 672 C LYS A 44 8.029 6.678 -3.500 1.00 0.00 C ATOM 673 O LYS A 44 8.085 6.290 -2.350 1.00 0.00 O ATOM 674 CB LYS A 44 10.129 7.780 -4.299 1.00 0.00 C ATOM 675 CG LYS A 44 10.798 7.784 -2.915 1.00 0.00 C ATOM 676 CD LYS A 44 11.716 9.023 -2.759 1.00 0.00 C ATOM 677 CE LYS A 44 10.951 10.188 -2.112 1.00 0.00 C ATOM 678 NZ LYS A 44 9.819 10.598 -2.989 1.00 0.00 N ATOM 0 H LYS A 44 9.258 7.041 -6.506 1.00 0.00 H new ATOM 0 HA LYS A 44 9.790 5.647 -4.161 1.00 0.00 H new ATOM 0 HB2 LYS A 44 10.889 7.780 -5.081 1.00 0.00 H new ATOM 0 HB3 LYS A 44 9.537 8.686 -4.430 1.00 0.00 H new ATOM 0 HG2 LYS A 44 10.036 7.789 -2.136 1.00 0.00 H new ATOM 0 HG3 LYS A 44 11.382 6.873 -2.784 1.00 0.00 H new ATOM 0 HD2 LYS A 44 12.581 8.766 -2.148 1.00 0.00 H new ATOM 0 HD3 LYS A 44 12.094 9.327 -3.735 1.00 0.00 H new ATOM 0 HE2 LYS A 44 10.575 9.889 -1.133 1.00 0.00 H new ATOM 0 HE3 LYS A 44 11.623 11.031 -1.952 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 9.498 11.550 -2.720 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 10.133 10.606 -3.980 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 9.034 9.925 -2.880 1.00 0.00 H new ATOM 692 N GLU A 45 6.943 7.220 -3.974 1.00 0.00 N ATOM 693 CA GLU A 45 5.751 7.366 -3.093 1.00 0.00 C ATOM 694 C GLU A 45 5.238 5.971 -2.716 1.00 0.00 C ATOM 695 O GLU A 45 5.066 5.652 -1.556 1.00 0.00 O ATOM 696 CB GLU A 45 4.656 8.149 -3.839 1.00 0.00 C ATOM 697 CG GLU A 45 3.592 8.658 -2.854 1.00 0.00 C ATOM 698 CD GLU A 45 2.779 7.481 -2.310 1.00 0.00 C ATOM 699 OE1 GLU A 45 2.608 6.517 -3.037 1.00 0.00 O ATOM 700 OE2 GLU A 45 2.342 7.564 -1.174 1.00 0.00 O ATOM 0 H GLU A 45 6.829 7.566 -4.927 1.00 0.00 H new ATOM 0 HA GLU A 45 6.019 7.910 -2.187 1.00 0.00 H new ATOM 0 HB2 GLU A 45 5.100 8.991 -4.370 1.00 0.00 H new ATOM 0 HB3 GLU A 45 4.190 7.509 -4.588 1.00 0.00 H new ATOM 0 HG2 GLU A 45 4.070 9.191 -2.032 1.00 0.00 H new ATOM 0 HG3 GLU A 45 2.932 9.367 -3.353 1.00 0.00 H new ATOM 707 N VAL A 46 5.002 5.136 -3.689 1.00 0.00 N ATOM 708 CA VAL A 46 4.505 3.766 -3.390 1.00 0.00 C ATOM 709 C VAL A 46 5.533 3.026 -2.543 1.00 0.00 C ATOM 710 O VAL A 46 5.196 2.175 -1.762 1.00 0.00 O ATOM 711 CB VAL A 46 4.299 2.999 -4.696 1.00 0.00 C ATOM 712 CG1 VAL A 46 3.722 1.611 -4.398 1.00 0.00 C ATOM 713 CG2 VAL A 46 3.331 3.770 -5.598 1.00 0.00 C ATOM 0 H VAL A 46 5.132 5.344 -4.679 1.00 0.00 H new ATOM 0 HA VAL A 46 3.561 3.838 -2.850 1.00 0.00 H new ATOM 0 HB VAL A 46 5.259 2.890 -5.201 1.00 0.00 H new ATOM 0 HG11 VAL A 46 3.577 1.069 -5.332 1.00 0.00 H new ATOM 0 HG12 VAL A 46 4.413 1.059 -3.761 1.00 0.00 H new ATOM 0 HG13 VAL A 46 2.765 1.717 -3.888 1.00 0.00 H new ATOM 0 HG21 VAL A 46 3.186 3.221 -6.529 1.00 0.00 H new ATOM 0 HG22 VAL A 46 2.373 3.884 -5.090 1.00 0.00 H new ATOM 0 HG23 VAL A 46 3.744 4.754 -5.818 1.00 0.00 H new ATOM 723 N MET A 47 6.785 3.334 -2.703 1.00 0.00 N ATOM 724 CA MET A 47 7.830 2.627 -1.910 1.00 0.00 C ATOM 725 C MET A 47 7.628 2.910 -0.426 1.00 0.00 C ATOM 726 O MET A 47 7.565 2.011 0.377 1.00 0.00 O ATOM 727 CB MET A 47 9.221 3.107 -2.343 1.00 0.00 C ATOM 728 CG MET A 47 9.520 2.618 -3.765 1.00 0.00 C ATOM 729 SD MET A 47 9.809 0.829 -3.741 1.00 0.00 S ATOM 730 CE MET A 47 11.591 0.876 -3.422 1.00 0.00 C ATOM 0 H MET A 47 7.133 4.044 -3.347 1.00 0.00 H new ATOM 0 HA MET A 47 7.749 1.554 -2.086 1.00 0.00 H new ATOM 0 HB2 MET A 47 9.268 4.195 -2.305 1.00 0.00 H new ATOM 0 HB3 MET A 47 9.977 2.731 -1.653 1.00 0.00 H new ATOM 0 HG2 MET A 47 8.685 2.853 -4.425 1.00 0.00 H new ATOM 0 HG3 MET A 47 10.395 3.133 -4.162 1.00 0.00 H new ATOM 0 HE1 MET A 47 11.978 -0.142 -3.369 1.00 0.00 H new ATOM 0 HE2 MET A 47 12.091 1.413 -4.228 1.00 0.00 H new ATOM 0 HE3 MET A 47 11.778 1.385 -2.477 1.00 0.00 H new ATOM 740 N ASP A 48 7.529 4.149 -0.055 1.00 0.00 N ATOM 741 CA ASP A 48 7.335 4.480 1.384 1.00 0.00 C ATOM 742 C ASP A 48 6.077 3.792 1.912 1.00 0.00 C ATOM 743 O ASP A 48 5.998 3.392 3.059 1.00 0.00 O ATOM 744 CB ASP A 48 7.163 6.000 1.519 1.00 0.00 C ATOM 745 CG ASP A 48 7.433 6.432 2.964 1.00 0.00 C ATOM 746 OD1 ASP A 48 7.267 5.609 3.848 1.00 0.00 O ATOM 747 OD2 ASP A 48 7.800 7.579 3.159 1.00 0.00 O ATOM 0 H ASP A 48 7.574 4.951 -0.684 1.00 0.00 H new ATOM 0 HA ASP A 48 8.199 4.140 1.955 1.00 0.00 H new ATOM 0 HB2 ASP A 48 7.848 6.513 0.843 1.00 0.00 H new ATOM 0 HB3 ASP A 48 6.153 6.287 1.228 1.00 0.00 H new ATOM 752 N VAL A 49 5.083 3.683 1.086 1.00 0.00 N ATOM 753 CA VAL A 49 3.803 3.070 1.519 1.00 0.00 C ATOM 754 C VAL A 49 3.915 1.548 1.556 1.00 0.00 C ATOM 755 O VAL A 49 3.633 0.917 2.552 1.00 0.00 O ATOM 756 CB VAL A 49 2.729 3.494 0.522 1.00 0.00 C ATOM 757 CG1 VAL A 49 1.378 2.922 0.943 1.00 0.00 C ATOM 758 CG2 VAL A 49 2.658 5.026 0.487 1.00 0.00 C ATOM 0 H VAL A 49 5.102 3.997 0.116 1.00 0.00 H new ATOM 0 HA VAL A 49 3.550 3.404 2.525 1.00 0.00 H new ATOM 0 HB VAL A 49 2.978 3.116 -0.469 1.00 0.00 H new ATOM 0 HG11 VAL A 49 0.615 3.228 0.228 1.00 0.00 H new ATOM 0 HG12 VAL A 49 1.436 1.834 0.969 1.00 0.00 H new ATOM 0 HG13 VAL A 49 1.118 3.295 1.933 1.00 0.00 H new ATOM 0 HG21 VAL A 49 1.893 5.339 -0.223 1.00 0.00 H new ATOM 0 HG22 VAL A 49 2.407 5.401 1.479 1.00 0.00 H new ATOM 0 HG23 VAL A 49 3.624 5.428 0.180 1.00 0.00 H new ATOM 768 N PHE A 50 4.314 0.958 0.475 1.00 0.00 N ATOM 769 CA PHE A 50 4.435 -0.522 0.429 1.00 0.00 C ATOM 770 C PHE A 50 5.542 -0.968 1.388 1.00 0.00 C ATOM 771 O PHE A 50 5.523 -2.068 1.904 1.00 0.00 O ATOM 772 CB PHE A 50 4.736 -0.958 -1.021 1.00 0.00 C ATOM 773 CG PHE A 50 3.457 -1.464 -1.660 1.00 0.00 C ATOM 774 CD1 PHE A 50 2.342 -0.620 -1.715 1.00 0.00 C ATOM 775 CD2 PHE A 50 3.376 -2.766 -2.173 1.00 0.00 C ATOM 776 CE1 PHE A 50 1.148 -1.071 -2.285 1.00 0.00 C ATOM 777 CE2 PHE A 50 2.180 -3.217 -2.742 1.00 0.00 C ATOM 778 CZ PHE A 50 1.066 -2.370 -2.799 1.00 0.00 C ATOM 0 H PHE A 50 4.565 1.439 -0.389 1.00 0.00 H new ATOM 0 HA PHE A 50 3.503 -0.993 0.743 1.00 0.00 H new ATOM 0 HB2 PHE A 50 5.135 -0.119 -1.591 1.00 0.00 H new ATOM 0 HB3 PHE A 50 5.496 -1.740 -1.029 1.00 0.00 H new ATOM 0 HD1 PHE A 50 2.404 0.382 -1.316 1.00 0.00 H new ATOM 0 HD2 PHE A 50 4.235 -3.419 -2.129 1.00 0.00 H new ATOM 0 HE1 PHE A 50 0.289 -0.417 -2.329 1.00 0.00 H new ATOM 0 HE2 PHE A 50 2.116 -4.220 -3.138 1.00 0.00 H new ATOM 0 HZ PHE A 50 0.144 -2.719 -3.240 1.00 0.00 H new ATOM 788 N ASN A 51 6.493 -0.117 1.646 1.00 0.00 N ATOM 789 CA ASN A 51 7.586 -0.486 2.589 1.00 0.00 C ATOM 790 C ASN A 51 7.066 -0.320 4.010 1.00 0.00 C ATOM 791 O ASN A 51 7.513 -0.976 4.928 1.00 0.00 O ATOM 792 CB ASN A 51 8.798 0.426 2.382 1.00 0.00 C ATOM 793 CG ASN A 51 9.392 0.182 0.993 1.00 0.00 C ATOM 794 OD1 ASN A 51 9.306 -0.909 0.466 1.00 0.00 O ATOM 795 ND2 ASN A 51 9.997 1.159 0.374 1.00 0.00 N ATOM 0 H ASN A 51 6.562 0.818 1.245 1.00 0.00 H new ATOM 0 HA ASN A 51 7.893 -1.517 2.410 1.00 0.00 H new ATOM 0 HB2 ASN A 51 8.502 1.470 2.484 1.00 0.00 H new ATOM 0 HB3 ASN A 51 9.548 0.231 3.149 1.00 0.00 H new ATOM 0 HD21 ASN A 51 10.397 1.006 -0.552 1.00 0.00 H new ATOM 0 HD22 ASN A 51 10.070 2.075 0.816 1.00 0.00 H new ATOM 802 N LYS A 52 6.104 0.545 4.198 1.00 0.00 N ATOM 803 CA LYS A 52 5.538 0.738 5.560 1.00 0.00 C ATOM 804 C LYS A 52 4.561 -0.400 5.815 1.00 0.00 C ATOM 805 O LYS A 52 4.580 -1.057 6.836 1.00 0.00 O ATOM 806 CB LYS A 52 4.805 2.085 5.626 1.00 0.00 C ATOM 807 CG LYS A 52 4.007 2.186 6.940 1.00 0.00 C ATOM 808 CD LYS A 52 3.564 3.646 7.195 1.00 0.00 C ATOM 809 CE LYS A 52 4.667 4.421 7.930 1.00 0.00 C ATOM 810 NZ LYS A 52 4.932 3.779 9.249 1.00 0.00 N ATOM 0 H LYS A 52 5.689 1.123 3.468 1.00 0.00 H new ATOM 0 HA LYS A 52 6.327 0.738 6.312 1.00 0.00 H new ATOM 0 HB2 LYS A 52 5.523 2.903 5.563 1.00 0.00 H new ATOM 0 HB3 LYS A 52 4.133 2.185 4.774 1.00 0.00 H new ATOM 0 HG2 LYS A 52 3.132 1.538 6.892 1.00 0.00 H new ATOM 0 HG3 LYS A 52 4.618 1.835 7.771 1.00 0.00 H new ATOM 0 HD2 LYS A 52 3.338 4.135 6.247 1.00 0.00 H new ATOM 0 HD3 LYS A 52 2.648 3.657 7.786 1.00 0.00 H new ATOM 0 HE2 LYS A 52 5.577 4.435 7.331 1.00 0.00 H new ATOM 0 HE3 LYS A 52 4.364 5.458 8.073 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 5.231 4.503 9.933 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 4.065 3.317 9.591 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 5.685 3.069 9.144 1.00 0.00 H new ATOM 824 N ILE A 53 3.712 -0.629 4.864 1.00 0.00 N ATOM 825 CA ILE A 53 2.704 -1.712 4.967 1.00 0.00 C ATOM 826 C ILE A 53 3.404 -3.026 5.345 1.00 0.00 C ATOM 827 O ILE A 53 2.941 -3.768 6.184 1.00 0.00 O ATOM 828 CB ILE A 53 2.008 -1.824 3.581 1.00 0.00 C ATOM 829 CG1 ILE A 53 0.627 -1.156 3.629 1.00 0.00 C ATOM 830 CG2 ILE A 53 1.846 -3.282 3.126 1.00 0.00 C ATOM 831 CD1 ILE A 53 0.750 0.316 4.048 1.00 0.00 C ATOM 0 H ILE A 53 3.672 -0.097 3.995 1.00 0.00 H new ATOM 0 HA ILE A 53 1.963 -1.499 5.737 1.00 0.00 H new ATOM 0 HB ILE A 53 2.649 -1.316 2.861 1.00 0.00 H new ATOM 0 HG12 ILE A 53 0.151 -1.222 2.650 1.00 0.00 H new ATOM 0 HG13 ILE A 53 -0.015 -1.687 4.332 1.00 0.00 H new ATOM 0 HG21 ILE A 53 1.355 -3.307 2.153 1.00 0.00 H new ATOM 0 HG22 ILE A 53 2.827 -3.750 3.049 1.00 0.00 H new ATOM 0 HG23 ILE A 53 1.241 -3.825 3.852 1.00 0.00 H new ATOM 0 HD11 ILE A 53 -0.240 0.770 4.076 1.00 0.00 H new ATOM 0 HD12 ILE A 53 1.204 0.376 5.037 1.00 0.00 H new ATOM 0 HD13 ILE A 53 1.373 0.848 3.329 1.00 0.00 H new ATOM 843 N SER A 54 4.500 -3.324 4.707 1.00 0.00 N ATOM 844 CA SER A 54 5.213 -4.605 4.997 1.00 0.00 C ATOM 845 C SER A 54 6.047 -4.491 6.276 1.00 0.00 C ATOM 846 O SER A 54 6.177 -5.442 7.021 1.00 0.00 O ATOM 847 CB SER A 54 6.130 -4.944 3.821 1.00 0.00 C ATOM 848 OG SER A 54 6.985 -6.019 4.186 1.00 0.00 O ATOM 0 H SER A 54 4.936 -2.737 3.996 1.00 0.00 H new ATOM 0 HA SER A 54 4.473 -5.393 5.139 1.00 0.00 H new ATOM 0 HB2 SER A 54 5.536 -5.217 2.949 1.00 0.00 H new ATOM 0 HB3 SER A 54 6.722 -4.072 3.543 1.00 0.00 H new ATOM 0 HG SER A 54 7.573 -6.239 3.434 1.00 0.00 H new ATOM 854 N GLN A 55 6.620 -3.349 6.540 1.00 0.00 N ATOM 855 CA GLN A 55 7.445 -3.210 7.775 1.00 0.00 C ATOM 856 C GLN A 55 6.537 -3.347 9.000 1.00 0.00 C ATOM 857 O GLN A 55 6.916 -3.918 10.004 1.00 0.00 O ATOM 858 CB GLN A 55 8.136 -1.834 7.780 1.00 0.00 C ATOM 859 CG GLN A 55 9.398 -1.874 6.901 1.00 0.00 C ATOM 860 CD GLN A 55 10.499 -2.667 7.611 1.00 0.00 C ATOM 861 OE1 GLN A 55 10.744 -2.471 8.785 1.00 0.00 O ATOM 862 NE2 GLN A 55 11.176 -3.560 6.943 1.00 0.00 N ATOM 0 H GLN A 55 6.554 -2.512 5.960 1.00 0.00 H new ATOM 0 HA GLN A 55 8.208 -3.988 7.802 1.00 0.00 H new ATOM 0 HB2 GLN A 55 7.450 -1.072 7.410 1.00 0.00 H new ATOM 0 HB3 GLN A 55 8.402 -1.555 8.800 1.00 0.00 H new ATOM 0 HG2 GLN A 55 9.168 -2.333 5.940 1.00 0.00 H new ATOM 0 HG3 GLN A 55 9.742 -0.860 6.696 1.00 0.00 H new ATOM 0 HE21 GLN A 55 10.970 -3.724 5.958 1.00 0.00 H new ATOM 0 HE22 GLN A 55 11.911 -4.094 7.406 1.00 0.00 H new ATOM 871 N LEU A 56 5.341 -2.826 8.924 1.00 0.00 N ATOM 872 CA LEU A 56 4.398 -2.919 10.080 1.00 0.00 C ATOM 873 C LEU A 56 3.538 -4.182 9.935 1.00 0.00 C ATOM 874 O LEU A 56 3.102 -4.754 10.915 1.00 0.00 O ATOM 875 CB LEU A 56 3.496 -1.672 10.092 1.00 0.00 C ATOM 876 CG LEU A 56 4.248 -0.471 10.692 1.00 0.00 C ATOM 877 CD1 LEU A 56 5.606 -0.284 9.998 1.00 0.00 C ATOM 878 CD2 LEU A 56 3.402 0.794 10.507 1.00 0.00 C ATOM 0 H LEU A 56 4.974 -2.337 8.107 1.00 0.00 H new ATOM 0 HA LEU A 56 4.958 -2.973 11.014 1.00 0.00 H new ATOM 0 HB2 LEU A 56 3.175 -1.438 9.077 1.00 0.00 H new ATOM 0 HB3 LEU A 56 2.596 -1.872 10.673 1.00 0.00 H new ATOM 0 HG LEU A 56 4.421 -0.654 11.752 1.00 0.00 H new ATOM 0 HD11 LEU A 56 6.124 0.570 10.435 1.00 0.00 H new ATOM 0 HD12 LEU A 56 6.210 -1.182 10.132 1.00 0.00 H new ATOM 0 HD13 LEU A 56 5.450 -0.107 8.934 1.00 0.00 H new ATOM 0 HD21 LEU A 56 3.929 1.649 10.930 1.00 0.00 H new ATOM 0 HD22 LEU A 56 3.229 0.964 9.444 1.00 0.00 H new ATOM 0 HD23 LEU A 56 2.446 0.670 11.015 1.00 0.00 H new ATOM 890 N PHE A 57 3.294 -4.618 8.718 1.00 0.00 N ATOM 891 CA PHE A 57 2.457 -5.848 8.490 1.00 0.00 C ATOM 892 C PHE A 57 3.273 -6.891 7.705 1.00 0.00 C ATOM 893 O PHE A 57 2.856 -7.349 6.660 1.00 0.00 O ATOM 894 CB PHE A 57 1.191 -5.469 7.688 1.00 0.00 C ATOM 895 CG PHE A 57 0.724 -4.080 8.086 1.00 0.00 C ATOM 896 CD1 PHE A 57 0.604 -3.748 9.440 1.00 0.00 C ATOM 897 CD2 PHE A 57 0.409 -3.126 7.104 1.00 0.00 C ATOM 898 CE1 PHE A 57 0.171 -2.472 9.815 1.00 0.00 C ATOM 899 CE2 PHE A 57 -0.023 -1.850 7.482 1.00 0.00 C ATOM 900 CZ PHE A 57 -0.142 -1.523 8.837 1.00 0.00 C ATOM 0 H PHE A 57 3.640 -4.173 7.868 1.00 0.00 H new ATOM 0 HA PHE A 57 2.164 -6.270 9.451 1.00 0.00 H new ATOM 0 HB2 PHE A 57 1.404 -5.498 6.620 1.00 0.00 H new ATOM 0 HB3 PHE A 57 0.400 -6.196 7.875 1.00 0.00 H new ATOM 0 HD1 PHE A 57 0.846 -4.479 10.197 1.00 0.00 H new ATOM 0 HD2 PHE A 57 0.500 -3.377 6.058 1.00 0.00 H new ATOM 0 HE1 PHE A 57 0.078 -2.219 10.861 1.00 0.00 H new ATOM 0 HE2 PHE A 57 -0.265 -1.117 6.727 1.00 0.00 H new ATOM 0 HZ PHE A 57 -0.476 -0.538 9.128 1.00 0.00 H new ATOM 910 N PRO A 58 4.424 -7.274 8.204 1.00 0.00 N ATOM 911 CA PRO A 58 5.288 -8.287 7.523 1.00 0.00 C ATOM 912 C PRO A 58 4.580 -9.643 7.406 1.00 0.00 C ATOM 913 O PRO A 58 4.579 -10.267 6.363 1.00 0.00 O ATOM 914 CB PRO A 58 6.535 -8.381 8.428 1.00 0.00 C ATOM 915 CG PRO A 58 6.081 -7.872 9.761 1.00 0.00 C ATOM 916 CD PRO A 58 5.034 -6.798 9.458 1.00 0.00 C ATOM 0 HA PRO A 58 5.533 -8.004 6.500 1.00 0.00 H new ATOM 0 HB2 PRO A 58 6.896 -9.407 8.499 1.00 0.00 H new ATOM 0 HB3 PRO A 58 7.355 -7.781 8.034 1.00 0.00 H new ATOM 0 HG2 PRO A 58 5.656 -8.675 10.363 1.00 0.00 H new ATOM 0 HG3 PRO A 58 6.915 -7.457 10.327 1.00 0.00 H new ATOM 0 HD2 PRO A 58 4.299 -6.714 10.258 1.00 0.00 H new ATOM 0 HD3 PRO A 58 5.488 -5.814 9.338 1.00 0.00 H new ATOM 924 N GLY A 59 3.973 -10.100 8.470 1.00 0.00 N ATOM 925 CA GLY A 59 3.258 -11.410 8.425 1.00 0.00 C ATOM 926 C GLY A 59 1.877 -11.212 7.797 1.00 0.00 C ATOM 927 O GLY A 59 1.156 -12.158 7.550 1.00 0.00 O ATOM 0 H GLY A 59 3.942 -9.621 9.370 1.00 0.00 H new ATOM 0 HA2 GLY A 59 3.834 -12.132 7.845 1.00 0.00 H new ATOM 0 HA3 GLY A 59 3.158 -11.817 9.431 1.00 0.00 H new ATOM 931 N MET A 60 1.504 -9.986 7.539 1.00 0.00 N ATOM 932 CA MET A 60 0.169 -9.715 6.927 1.00 0.00 C ATOM 933 C MET A 60 -0.928 -10.386 7.758 1.00 0.00 C ATOM 934 O MET A 60 -1.192 -11.564 7.620 1.00 0.00 O ATOM 935 CB MET A 60 0.138 -10.262 5.497 1.00 0.00 C ATOM 936 CG MET A 60 -1.156 -9.822 4.808 1.00 0.00 C ATOM 937 SD MET A 60 -1.130 -10.353 3.078 1.00 0.00 S ATOM 938 CE MET A 60 -2.572 -9.407 2.528 1.00 0.00 C ATOM 0 H MET A 60 2.069 -9.157 7.726 1.00 0.00 H new ATOM 0 HA MET A 60 -0.004 -8.639 6.906 1.00 0.00 H new ATOM 0 HB2 MET A 60 1.001 -9.899 4.939 1.00 0.00 H new ATOM 0 HB3 MET A 60 0.203 -11.350 5.511 1.00 0.00 H new ATOM 0 HG2 MET A 60 -2.017 -10.253 5.319 1.00 0.00 H new ATOM 0 HG3 MET A 60 -1.261 -8.739 4.865 1.00 0.00 H new ATOM 0 HE1 MET A 60 -2.743 -9.589 1.467 1.00 0.00 H new ATOM 0 HE2 MET A 60 -3.449 -9.718 3.096 1.00 0.00 H new ATOM 0 HE3 MET A 60 -2.393 -8.344 2.690 1.00 0.00 H new ATOM 948 N THR A 61 -1.571 -9.645 8.619 1.00 0.00 N ATOM 949 CA THR A 61 -2.650 -10.239 9.456 1.00 0.00 C ATOM 950 C THR A 61 -3.789 -10.721 8.555 1.00 0.00 C ATOM 951 O THR A 61 -4.243 -11.843 8.658 1.00 0.00 O ATOM 952 CB THR A 61 -3.182 -9.183 10.429 1.00 0.00 C ATOM 953 OG1 THR A 61 -3.893 -8.190 9.704 1.00 0.00 O ATOM 954 CG2 THR A 61 -2.012 -8.536 11.172 1.00 0.00 C ATOM 0 H THR A 61 -1.395 -8.653 8.778 1.00 0.00 H new ATOM 0 HA THR A 61 -2.250 -11.083 10.018 1.00 0.00 H new ATOM 0 HB THR A 61 -3.850 -9.655 11.150 1.00 0.00 H new ATOM 0 HG1 THR A 61 -4.839 -8.439 9.649 1.00 0.00 H new ATOM 0 HG21 THR A 61 -2.392 -7.784 11.864 1.00 0.00 H new ATOM 0 HG22 THR A 61 -1.467 -9.299 11.728 1.00 0.00 H new ATOM 0 HG23 THR A 61 -1.342 -8.063 10.454 1.00 0.00 H new ATOM 962 N GLY A 62 -4.254 -9.881 7.671 1.00 0.00 N ATOM 963 CA GLY A 62 -5.363 -10.291 6.764 1.00 0.00 C ATOM 964 C GLY A 62 -4.938 -11.519 5.957 1.00 0.00 C ATOM 965 O GLY A 62 -5.803 -12.146 5.369 1.00 0.00 O ATOM 966 OXT GLY A 62 -3.754 -11.812 5.942 1.00 0.00 O ATOM 0 H GLY A 62 -3.914 -8.929 7.538 1.00 0.00 H new ATOM 0 HA2 GLY A 62 -6.257 -10.517 7.345 1.00 0.00 H new ATOM 0 HA3 GLY A 62 -5.618 -9.472 6.092 1.00 0.00 H new TER 970 GLY A 62