USER MOD reduce.3.24.130724 H: found=0, std=0, add=476, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 473 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 55 GLN : amide:sc= 0.00316 X(o=-2.2,f=-2.6) USER MOD Set 1.2: A 57 ASN : amide:sc= -2.22 K(o=-2.2,f=-7.2!) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 29:sc= 1.02 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 32 HIS : no HD1:sc= -1.88 K(o=-1.9,f=-2.7!) USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 37 THR OG1 : rot 180:sc= 0.0303 USER MOD Single : A 53 THR OG1 : rot 180:sc= 0 USER MOD Single : A 56 GLN : amide:sc= -1.18! C(o=-1.2!,f=-4.3!) USER MOD Single : A 58 ASN : amide:sc= -3.65! C(o=-3.6!,f=-4.2!) USER MOD Single : A 59 GLN : amide:sc= 0 X(o=0,f=-0.0024) USER MOD Single : A 61 SER OG : rot 180:sc= 0 USER MOD Single : A 63 ASN :FLIP amide:sc= 0.182 F(o=-1.2,f=0.18) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 66 SER OG : rot 26:sc= 0.781 USER MOD Single : A 68 SER OG : rot 180:sc= -0.368 USER MOD Single : A 71 SER OG : rot 60:sc= 0.135 USER MOD Single : A 72 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -2.598 -5.414 -19.609 1.00 0.00 N ATOM 2 CA GLY A 1 -1.985 -4.342 -18.847 1.00 0.00 C ATOM 3 C GLY A 1 -2.923 -3.761 -17.807 1.00 0.00 C ATOM 4 O GLY A 1 -2.948 -4.211 -16.662 1.00 0.00 O ATOM 0 H1 GLY A 1 -1.917 -5.778 -20.306 1.00 0.00 H new ATOM 0 H2 GLY A 1 -2.878 -6.181 -18.965 1.00 0.00 H new ATOM 0 H3 GLY A 1 -3.439 -5.052 -20.102 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -1.088 -4.717 -18.354 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -1.668 -3.552 -19.528 1.00 0.00 H new ATOM 8 N SER A 2 -3.697 -2.756 -18.206 1.00 0.00 N ATOM 9 CA SER A 2 -4.637 -2.108 -17.299 1.00 0.00 C ATOM 10 C SER A 2 -5.957 -2.870 -17.250 1.00 0.00 C ATOM 11 O SER A 2 -6.492 -3.140 -16.174 1.00 0.00 O ATOM 12 CB SER A 2 -4.885 -0.663 -17.735 1.00 0.00 C ATOM 13 OG SER A 2 -3.888 0.203 -17.221 1.00 0.00 O ATOM 0 H SER A 2 -3.691 -2.373 -19.151 1.00 0.00 H new ATOM 0 HA SER A 2 -4.200 -2.109 -16.301 1.00 0.00 H new ATOM 0 HB2 SER A 2 -4.896 -0.605 -18.823 1.00 0.00 H new ATOM 0 HB3 SER A 2 -5.866 -0.339 -17.389 1.00 0.00 H new ATOM 0 HG SER A 2 -4.068 1.120 -17.515 1.00 0.00 H new ATOM 19 N SER A 3 -6.478 -3.215 -18.423 1.00 0.00 N ATOM 20 CA SER A 3 -7.738 -3.943 -18.516 1.00 0.00 C ATOM 21 C SER A 3 -7.526 -5.432 -18.255 1.00 0.00 C ATOM 22 O SER A 3 -6.884 -6.126 -19.041 1.00 0.00 O ATOM 23 CB SER A 3 -8.368 -3.741 -19.895 1.00 0.00 C ATOM 24 OG SER A 3 -9.773 -3.922 -19.846 1.00 0.00 O ATOM 0 H SER A 3 -6.047 -3.002 -19.323 1.00 0.00 H new ATOM 0 HA SER A 3 -8.412 -3.550 -17.755 1.00 0.00 H new ATOM 0 HB2 SER A 3 -8.140 -2.739 -20.259 1.00 0.00 H new ATOM 0 HB3 SER A 3 -7.932 -4.445 -20.604 1.00 0.00 H new ATOM 0 HG SER A 3 -10.152 -3.786 -20.740 1.00 0.00 H new ATOM 30 N GLY A 4 -8.072 -5.914 -17.142 1.00 0.00 N ATOM 31 CA GLY A 4 -7.932 -7.317 -16.796 1.00 0.00 C ATOM 32 C GLY A 4 -8.965 -7.769 -15.783 1.00 0.00 C ATOM 33 O GLY A 4 -8.660 -8.551 -14.882 1.00 0.00 O ATOM 0 H GLY A 4 -8.608 -5.359 -16.475 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -8.023 -7.922 -17.698 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -6.934 -7.492 -16.395 1.00 0.00 H new ATOM 37 N SER A 5 -10.191 -7.276 -15.929 1.00 0.00 N ATOM 38 CA SER A 5 -11.271 -7.630 -15.016 1.00 0.00 C ATOM 39 C SER A 5 -12.212 -8.646 -15.656 1.00 0.00 C ATOM 40 O SER A 5 -12.982 -8.313 -16.557 1.00 0.00 O ATOM 41 CB SER A 5 -12.052 -6.380 -14.607 1.00 0.00 C ATOM 42 OG SER A 5 -12.810 -5.874 -15.693 1.00 0.00 O ATOM 0 H SER A 5 -10.461 -6.630 -16.671 1.00 0.00 H new ATOM 0 HA SER A 5 -10.829 -8.080 -14.127 1.00 0.00 H new ATOM 0 HB2 SER A 5 -12.716 -6.618 -13.776 1.00 0.00 H new ATOM 0 HB3 SER A 5 -11.361 -5.615 -14.254 1.00 0.00 H new ATOM 0 HG SER A 5 -13.053 -6.610 -16.293 1.00 0.00 H new ATOM 48 N SER A 6 -12.144 -9.886 -15.184 1.00 0.00 N ATOM 49 CA SER A 6 -12.987 -10.953 -15.712 1.00 0.00 C ATOM 50 C SER A 6 -14.294 -11.049 -14.932 1.00 0.00 C ATOM 51 O SER A 6 -15.379 -10.906 -15.495 1.00 0.00 O ATOM 52 CB SER A 6 -12.247 -12.291 -15.657 1.00 0.00 C ATOM 53 OG SER A 6 -11.287 -12.386 -16.695 1.00 0.00 O ATOM 0 H SER A 6 -11.514 -10.177 -14.437 1.00 0.00 H new ATOM 0 HA SER A 6 -13.221 -10.718 -16.750 1.00 0.00 H new ATOM 0 HB2 SER A 6 -11.754 -12.398 -14.691 1.00 0.00 H new ATOM 0 HB3 SER A 6 -12.962 -13.109 -15.743 1.00 0.00 H new ATOM 0 HG SER A 6 -10.827 -13.249 -16.637 1.00 0.00 H new ATOM 59 N GLY A 7 -14.182 -11.292 -13.629 1.00 0.00 N ATOM 60 CA GLY A 7 -15.362 -11.404 -12.791 1.00 0.00 C ATOM 61 C GLY A 7 -15.795 -10.069 -12.219 1.00 0.00 C ATOM 62 O GLY A 7 -15.220 -9.031 -12.546 1.00 0.00 O ATOM 0 H GLY A 7 -13.296 -11.413 -13.139 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -16.179 -11.828 -13.374 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -15.160 -12.097 -11.975 1.00 0.00 H new ATOM 66 N GLU A 8 -16.812 -10.095 -11.364 1.00 0.00 N ATOM 67 CA GLU A 8 -17.323 -8.876 -10.748 1.00 0.00 C ATOM 68 C GLU A 8 -16.178 -7.983 -10.279 1.00 0.00 C ATOM 69 O GLU A 8 -15.090 -8.465 -9.962 1.00 0.00 O ATOM 70 CB GLU A 8 -18.234 -9.218 -9.566 1.00 0.00 C ATOM 71 CG GLU A 8 -19.215 -8.113 -9.214 1.00 0.00 C ATOM 72 CD GLU A 8 -18.607 -7.059 -8.310 1.00 0.00 C ATOM 73 OE1 GLU A 8 -17.783 -7.422 -7.445 1.00 0.00 O ATOM 74 OE2 GLU A 8 -18.956 -5.870 -8.468 1.00 0.00 O ATOM 0 H GLU A 8 -17.298 -10.946 -11.082 1.00 0.00 H new ATOM 0 HA GLU A 8 -17.900 -8.335 -11.498 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -18.791 -10.126 -9.798 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -17.617 -9.436 -8.694 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -19.568 -7.640 -10.131 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -20.086 -8.548 -8.724 1.00 0.00 H new ATOM 81 N ILE A 9 -16.432 -6.679 -10.239 1.00 0.00 N ATOM 82 CA ILE A 9 -15.424 -5.718 -9.810 1.00 0.00 C ATOM 83 C ILE A 9 -15.730 -5.186 -8.413 1.00 0.00 C ATOM 84 O ILE A 9 -16.836 -4.718 -8.147 1.00 0.00 O ATOM 85 CB ILE A 9 -15.323 -4.532 -10.787 1.00 0.00 C ATOM 86 CG1 ILE A 9 -15.073 -5.036 -12.210 1.00 0.00 C ATOM 87 CG2 ILE A 9 -14.217 -3.581 -10.354 1.00 0.00 C ATOM 88 CD1 ILE A 9 -15.404 -4.018 -13.279 1.00 0.00 C ATOM 0 H ILE A 9 -17.327 -6.264 -10.498 1.00 0.00 H new ATOM 0 HA ILE A 9 -14.471 -6.247 -9.795 1.00 0.00 H new ATOM 0 HB ILE A 9 -16.268 -3.988 -10.774 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -14.026 -5.324 -12.306 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -15.668 -5.934 -12.378 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -14.158 -2.748 -11.055 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -14.434 -3.201 -9.356 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -13.265 -4.112 -10.341 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -15.202 -4.444 -14.262 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -16.458 -3.747 -13.210 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -14.791 -3.128 -13.136 1.00 0.00 H new ATOM 100 N GLU A 10 -14.742 -5.261 -7.527 1.00 0.00 N ATOM 101 CA GLU A 10 -14.907 -4.787 -6.159 1.00 0.00 C ATOM 102 C GLU A 10 -15.205 -3.290 -6.134 1.00 0.00 C ATOM 103 O GLU A 10 -14.650 -2.521 -6.920 1.00 0.00 O ATOM 104 CB GLU A 10 -13.649 -5.080 -5.338 1.00 0.00 C ATOM 105 CG GLU A 10 -13.360 -6.563 -5.177 1.00 0.00 C ATOM 106 CD GLU A 10 -11.902 -6.844 -4.868 1.00 0.00 C ATOM 107 OE1 GLU A 10 -11.075 -5.922 -5.029 1.00 0.00 O ATOM 108 OE2 GLU A 10 -11.589 -7.984 -4.467 1.00 0.00 O ATOM 0 H GLU A 10 -13.820 -5.645 -7.732 1.00 0.00 H new ATOM 0 HA GLU A 10 -15.752 -5.317 -5.718 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -12.794 -4.601 -5.815 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -13.756 -4.630 -4.351 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -13.981 -6.965 -4.377 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -13.641 -7.085 -6.092 1.00 0.00 H new ATOM 115 N LYS A 11 -16.086 -2.884 -5.226 1.00 0.00 N ATOM 116 CA LYS A 11 -16.460 -1.480 -5.097 1.00 0.00 C ATOM 117 C LYS A 11 -15.977 -0.909 -3.767 1.00 0.00 C ATOM 118 O LYS A 11 -15.841 -1.634 -2.782 1.00 0.00 O ATOM 119 CB LYS A 11 -17.977 -1.322 -5.211 1.00 0.00 C ATOM 120 CG LYS A 11 -18.439 0.125 -5.232 1.00 0.00 C ATOM 121 CD LYS A 11 -18.274 0.743 -6.610 1.00 0.00 C ATOM 122 CE LYS A 11 -19.517 0.540 -7.464 1.00 0.00 C ATOM 123 NZ LYS A 11 -19.280 0.916 -8.885 1.00 0.00 N ATOM 0 H LYS A 11 -16.555 -3.507 -4.568 1.00 0.00 H new ATOM 0 HA LYS A 11 -15.982 -0.927 -5.905 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -18.318 -1.816 -6.121 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -18.451 -1.834 -4.373 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -19.485 0.178 -4.931 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -17.868 0.701 -4.503 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -18.070 1.809 -6.510 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -17.412 0.299 -7.108 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -19.828 -0.503 -7.411 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -20.336 1.137 -7.062 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -20.150 0.764 -9.434 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -19.008 1.918 -8.938 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -18.516 0.329 -9.277 1.00 0.00 H new ATOM 137 N GLY A 12 -15.722 0.396 -3.746 1.00 0.00 N ATOM 138 CA GLY A 12 -15.259 1.041 -2.531 1.00 0.00 C ATOM 139 C GLY A 12 -13.811 0.720 -2.220 1.00 0.00 C ATOM 140 O GLY A 12 -13.500 -0.365 -1.731 1.00 0.00 O ATOM 0 H GLY A 12 -15.828 1.017 -4.548 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -15.376 2.120 -2.629 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -15.885 0.727 -1.696 1.00 0.00 H new ATOM 144 N GLY A 13 -12.922 1.667 -2.505 1.00 0.00 N ATOM 145 CA GLY A 13 -11.509 1.460 -2.247 1.00 0.00 C ATOM 146 C GLY A 13 -10.629 2.041 -3.336 1.00 0.00 C ATOM 147 O GLY A 13 -10.767 3.210 -3.698 1.00 0.00 O ATOM 0 H GLY A 13 -13.155 2.574 -2.910 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -11.247 1.914 -1.292 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -11.312 0.392 -2.157 1.00 0.00 H new ATOM 151 N CYS A 14 -9.720 1.225 -3.859 1.00 0.00 N ATOM 152 CA CYS A 14 -8.812 1.665 -4.911 1.00 0.00 C ATOM 153 C CYS A 14 -9.175 1.021 -6.246 1.00 0.00 C ATOM 154 O CYS A 14 -9.661 1.688 -7.158 1.00 0.00 O ATOM 155 CB CYS A 14 -7.367 1.323 -4.543 1.00 0.00 C ATOM 156 SG CYS A 14 -6.991 1.497 -2.769 1.00 0.00 S ATOM 0 H CYS A 14 -9.593 0.255 -3.571 1.00 0.00 H new ATOM 0 HA CYS A 14 -8.908 2.746 -5.011 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -7.158 0.298 -4.849 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -6.696 1.968 -5.111 1.00 0.00 H new ATOM 161 N GLY A 15 -8.933 -0.282 -6.353 1.00 0.00 N ATOM 162 CA GLY A 15 -9.240 -0.995 -7.580 1.00 0.00 C ATOM 163 C GLY A 15 -8.162 -1.993 -7.955 1.00 0.00 C ATOM 164 O GLY A 15 -8.201 -3.148 -7.530 1.00 0.00 O ATOM 0 H GLY A 15 -8.530 -0.856 -5.613 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -10.190 -1.517 -7.466 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -9.366 -0.278 -8.392 1.00 0.00 H new ATOM 168 N ASP A 16 -7.199 -1.549 -8.754 1.00 0.00 N ATOM 169 CA ASP A 16 -6.106 -2.412 -9.187 1.00 0.00 C ATOM 170 C ASP A 16 -4.855 -1.593 -9.493 1.00 0.00 C ATOM 171 O ASP A 16 -4.546 -1.295 -10.647 1.00 0.00 O ATOM 172 CB ASP A 16 -6.520 -3.214 -10.422 1.00 0.00 C ATOM 173 CG ASP A 16 -7.282 -2.375 -11.428 1.00 0.00 C ATOM 174 OD1 ASP A 16 -7.246 -1.132 -11.313 1.00 0.00 O ATOM 175 OD2 ASP A 16 -7.916 -2.961 -12.331 1.00 0.00 O ATOM 0 H ASP A 16 -7.153 -0.596 -9.115 1.00 0.00 H new ATOM 0 HA ASP A 16 -5.877 -3.102 -8.375 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -5.631 -3.628 -10.898 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -7.138 -4.057 -10.114 1.00 0.00 H new ATOM 180 N PRO A 17 -4.120 -1.219 -8.436 1.00 0.00 N ATOM 181 CA PRO A 17 -2.892 -0.429 -8.566 1.00 0.00 C ATOM 182 C PRO A 17 -1.755 -1.224 -9.199 1.00 0.00 C ATOM 183 O PRO A 17 -0.637 -0.728 -9.334 1.00 0.00 O ATOM 184 CB PRO A 17 -2.549 -0.066 -7.119 1.00 0.00 C ATOM 185 CG PRO A 17 -3.179 -1.139 -6.300 1.00 0.00 C ATOM 186 CD PRO A 17 -4.429 -1.539 -7.032 1.00 0.00 C ATOM 0 HA PRO A 17 -3.031 0.435 -9.216 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -1.471 -0.032 -6.964 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -2.941 0.916 -6.854 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -2.506 -1.988 -6.185 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -3.412 -0.779 -5.298 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -4.650 -2.598 -6.901 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -5.298 -0.986 -6.676 1.00 0.00 H new ATOM 194 N GLY A 18 -2.049 -2.461 -9.588 1.00 0.00 N ATOM 195 CA GLY A 18 -1.041 -3.304 -10.203 1.00 0.00 C ATOM 196 C GLY A 18 -0.038 -3.836 -9.199 1.00 0.00 C ATOM 197 O GLY A 18 0.051 -3.337 -8.077 1.00 0.00 O ATOM 0 H GLY A 18 -2.967 -2.894 -9.488 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -1.528 -4.141 -10.704 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -0.516 -2.736 -10.970 1.00 0.00 H new ATOM 201 N ILE A 19 0.718 -4.852 -9.601 1.00 0.00 N ATOM 202 CA ILE A 19 1.719 -5.451 -8.727 1.00 0.00 C ATOM 203 C ILE A 19 3.032 -5.676 -9.469 1.00 0.00 C ATOM 204 O ILE A 19 3.056 -6.102 -10.624 1.00 0.00 O ATOM 205 CB ILE A 19 1.231 -6.794 -8.151 1.00 0.00 C ATOM 206 CG1 ILE A 19 -0.038 -6.586 -7.322 1.00 0.00 C ATOM 207 CG2 ILE A 19 2.323 -7.435 -7.306 1.00 0.00 C ATOM 208 CD1 ILE A 19 -0.942 -7.799 -7.288 1.00 0.00 C ATOM 0 H ILE A 19 0.656 -5.277 -10.526 1.00 0.00 H new ATOM 0 HA ILE A 19 1.883 -4.751 -7.908 1.00 0.00 H new ATOM 0 HB ILE A 19 0.997 -7.465 -8.978 1.00 0.00 H new ATOM 0 HG12 ILE A 19 0.243 -6.323 -6.302 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -0.593 -5.740 -7.728 1.00 0.00 H new ATOM 0 HG21 ILE A 19 1.964 -8.383 -6.906 1.00 0.00 H new ATOM 0 HG22 ILE A 19 3.204 -7.612 -7.923 1.00 0.00 H new ATOM 0 HG23 ILE A 19 2.584 -6.769 -6.483 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -1.822 -7.580 -6.683 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -1.253 -8.050 -8.302 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -0.404 -8.642 -6.854 1.00 0.00 H new ATOM 220 N PRO A 20 4.152 -5.386 -8.791 1.00 0.00 N ATOM 221 CA PRO A 20 5.491 -5.552 -9.365 1.00 0.00 C ATOM 222 C PRO A 20 5.865 -7.018 -9.549 1.00 0.00 C ATOM 223 O PRO A 20 5.546 -7.860 -8.711 1.00 0.00 O ATOM 224 CB PRO A 20 6.405 -4.892 -8.329 1.00 0.00 C ATOM 225 CG PRO A 20 5.653 -4.985 -7.047 1.00 0.00 C ATOM 226 CD PRO A 20 4.198 -4.875 -7.411 1.00 0.00 C ATOM 0 HA PRO A 20 5.565 -5.113 -10.360 1.00 0.00 H new ATOM 0 HB2 PRO A 20 7.364 -5.405 -8.263 1.00 0.00 H new ATOM 0 HB3 PRO A 20 6.615 -3.855 -8.590 1.00 0.00 H new ATOM 0 HG2 PRO A 20 5.859 -5.929 -6.542 1.00 0.00 H new ATOM 0 HG3 PRO A 20 5.946 -4.187 -6.364 1.00 0.00 H new ATOM 0 HD2 PRO A 20 3.571 -5.465 -6.743 1.00 0.00 H new ATOM 0 HD3 PRO A 20 3.846 -3.845 -7.352 1.00 0.00 H new ATOM 234 N ALA A 21 6.545 -7.317 -10.652 1.00 0.00 N ATOM 235 CA ALA A 21 6.965 -8.681 -10.944 1.00 0.00 C ATOM 236 C ALA A 21 8.323 -8.984 -10.318 1.00 0.00 C ATOM 237 O ALA A 21 9.038 -9.880 -10.767 1.00 0.00 O ATOM 238 CB ALA A 21 7.013 -8.908 -12.448 1.00 0.00 C ATOM 0 H ALA A 21 6.816 -6.632 -11.357 1.00 0.00 H new ATOM 0 HA ALA A 21 6.233 -9.361 -10.508 1.00 0.00 H new ATOM 0 HB1 ALA A 21 7.328 -9.931 -12.652 1.00 0.00 H new ATOM 0 HB2 ALA A 21 6.023 -8.742 -12.873 1.00 0.00 H new ATOM 0 HB3 ALA A 21 7.722 -8.213 -12.898 1.00 0.00 H new ATOM 244 N TYR A 22 8.672 -8.231 -9.281 1.00 0.00 N ATOM 245 CA TYR A 22 9.945 -8.416 -8.596 1.00 0.00 C ATOM 246 C TYR A 22 9.762 -9.224 -7.315 1.00 0.00 C ATOM 247 O TYR A 22 10.446 -10.222 -7.093 1.00 0.00 O ATOM 248 CB TYR A 22 10.576 -7.061 -8.272 1.00 0.00 C ATOM 249 CG TYR A 22 10.421 -6.041 -9.378 1.00 0.00 C ATOM 250 CD1 TYR A 22 10.793 -6.340 -10.683 1.00 0.00 C ATOM 251 CD2 TYR A 22 9.904 -4.778 -9.117 1.00 0.00 C ATOM 252 CE1 TYR A 22 10.654 -5.412 -11.696 1.00 0.00 C ATOM 253 CE2 TYR A 22 9.760 -3.844 -10.124 1.00 0.00 C ATOM 254 CZ TYR A 22 10.136 -4.165 -11.412 1.00 0.00 C ATOM 255 OH TYR A 22 9.996 -3.236 -12.417 1.00 0.00 O ATOM 0 H TYR A 22 8.091 -7.486 -8.896 1.00 0.00 H new ATOM 0 HA TYR A 22 10.609 -8.968 -9.261 1.00 0.00 H new ATOM 0 HB2 TYR A 22 10.125 -6.668 -7.361 1.00 0.00 H new ATOM 0 HB3 TYR A 22 11.637 -7.203 -8.067 1.00 0.00 H new ATOM 0 HD1 TYR A 22 11.198 -7.315 -10.909 1.00 0.00 H new ATOM 0 HD2 TYR A 22 9.610 -4.522 -8.110 1.00 0.00 H new ATOM 0 HE1 TYR A 22 10.949 -5.661 -12.705 1.00 0.00 H new ATOM 0 HE2 TYR A 22 9.355 -2.867 -9.904 1.00 0.00 H new ATOM 0 HH TYR A 22 9.616 -2.411 -12.049 1.00 0.00 H new ATOM 265 N GLY A 23 8.831 -8.783 -6.474 1.00 0.00 N ATOM 266 CA GLY A 23 8.572 -9.476 -5.225 1.00 0.00 C ATOM 267 C GLY A 23 7.138 -9.955 -5.114 1.00 0.00 C ATOM 268 O GLY A 23 6.597 -10.541 -6.052 1.00 0.00 O ATOM 0 H GLY A 23 8.252 -7.959 -6.635 1.00 0.00 H new ATOM 0 HA2 GLY A 23 9.244 -10.330 -5.141 1.00 0.00 H new ATOM 0 HA3 GLY A 23 8.795 -8.811 -4.391 1.00 0.00 H new ATOM 272 N LYS A 24 6.521 -9.708 -3.963 1.00 0.00 N ATOM 273 CA LYS A 24 5.141 -10.118 -3.731 1.00 0.00 C ATOM 274 C LYS A 24 4.414 -9.108 -2.850 1.00 0.00 C ATOM 275 O LYS A 24 4.969 -8.612 -1.869 1.00 0.00 O ATOM 276 CB LYS A 24 5.102 -11.502 -3.078 1.00 0.00 C ATOM 277 CG LYS A 24 5.990 -11.621 -1.852 1.00 0.00 C ATOM 278 CD LYS A 24 5.907 -13.007 -1.236 1.00 0.00 C ATOM 279 CE LYS A 24 4.558 -13.243 -0.573 1.00 0.00 C ATOM 280 NZ LYS A 24 4.545 -14.500 0.226 1.00 0.00 N ATOM 0 H LYS A 24 6.955 -9.226 -3.176 1.00 0.00 H new ATOM 0 HA LYS A 24 4.634 -10.163 -4.695 1.00 0.00 H new ATOM 0 HB2 LYS A 24 4.075 -11.733 -2.796 1.00 0.00 H new ATOM 0 HB3 LYS A 24 5.407 -12.249 -3.811 1.00 0.00 H new ATOM 0 HG2 LYS A 24 7.022 -11.405 -2.127 1.00 0.00 H new ATOM 0 HG3 LYS A 24 5.694 -10.875 -1.114 1.00 0.00 H new ATOM 0 HD2 LYS A 24 6.071 -13.759 -2.007 1.00 0.00 H new ATOM 0 HD3 LYS A 24 6.701 -13.127 -0.499 1.00 0.00 H new ATOM 0 HE2 LYS A 24 4.319 -12.399 0.074 1.00 0.00 H new ATOM 0 HE3 LYS A 24 3.781 -13.290 -1.336 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 3.609 -14.625 0.662 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 4.748 -15.309 -0.396 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 5.269 -14.445 0.971 1.00 0.00 H new ATOM 294 N ARG A 25 3.169 -8.808 -3.205 1.00 0.00 N ATOM 295 CA ARG A 25 2.366 -7.856 -2.446 1.00 0.00 C ATOM 296 C ARG A 25 1.372 -8.582 -1.544 1.00 0.00 C ATOM 297 O ARG A 25 0.800 -9.603 -1.926 1.00 0.00 O ATOM 298 CB ARG A 25 1.618 -6.917 -3.394 1.00 0.00 C ATOM 299 CG ARG A 25 0.751 -5.894 -2.679 1.00 0.00 C ATOM 300 CD ARG A 25 -0.406 -5.436 -3.554 1.00 0.00 C ATOM 301 NE ARG A 25 -1.401 -6.488 -3.741 1.00 0.00 N ATOM 302 CZ ARG A 25 -2.453 -6.370 -4.544 1.00 0.00 C ATOM 303 NH1 ARG A 25 -2.645 -5.253 -5.231 1.00 0.00 N ATOM 304 NH2 ARG A 25 -3.315 -7.372 -4.661 1.00 0.00 N ATOM 0 H ARG A 25 2.694 -9.210 -4.013 1.00 0.00 H new ATOM 0 HA ARG A 25 3.038 -7.269 -1.820 1.00 0.00 H new ATOM 0 HB2 ARG A 25 2.341 -6.394 -4.019 1.00 0.00 H new ATOM 0 HB3 ARG A 25 0.991 -7.510 -4.060 1.00 0.00 H new ATOM 0 HG2 ARG A 25 0.362 -6.326 -1.757 1.00 0.00 H new ATOM 0 HG3 ARG A 25 1.358 -5.034 -2.397 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -0.880 -4.565 -3.101 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -0.024 -5.122 -4.525 1.00 0.00 H new ATOM 0 HE ARG A 25 -1.282 -7.361 -3.227 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -1.984 -4.481 -5.144 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -3.454 -5.166 -5.847 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -3.170 -8.233 -4.134 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -4.122 -7.281 -5.278 1.00 0.00 H new ATOM 318 N THR A 26 1.172 -8.048 -0.343 1.00 0.00 N ATOM 319 CA THR A 26 0.250 -8.645 0.615 1.00 0.00 C ATOM 320 C THR A 26 -1.104 -7.944 0.585 1.00 0.00 C ATOM 321 O THR A 26 -1.177 -6.717 0.522 1.00 0.00 O ATOM 322 CB THR A 26 0.813 -8.588 2.047 1.00 0.00 C ATOM 323 OG1 THR A 26 2.076 -9.259 2.104 1.00 0.00 O ATOM 324 CG2 THR A 26 -0.152 -9.229 3.034 1.00 0.00 C ATOM 0 H THR A 26 1.636 -7.203 -0.011 1.00 0.00 H new ATOM 0 HA THR A 26 0.123 -9.688 0.324 1.00 0.00 H new ATOM 0 HB THR A 26 0.945 -7.541 2.320 1.00 0.00 H new ATOM 0 HG1 THR A 26 2.428 -9.217 3.018 1.00 0.00 H new ATOM 0 HG21 THR A 26 0.267 -9.177 4.039 1.00 0.00 H new ATOM 0 HG22 THR A 26 -1.103 -8.698 3.010 1.00 0.00 H new ATOM 0 HG23 THR A 26 -0.312 -10.272 2.761 1.00 0.00 H new ATOM 332 N GLY A 27 -2.174 -8.731 0.631 1.00 0.00 N ATOM 333 CA GLY A 27 -3.511 -8.167 0.608 1.00 0.00 C ATOM 334 C GLY A 27 -4.106 -8.140 -0.786 1.00 0.00 C ATOM 335 O GLY A 27 -3.502 -7.606 -1.715 1.00 0.00 O ATOM 0 H GLY A 27 -2.139 -9.749 0.684 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -4.158 -8.748 1.265 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -3.481 -7.153 1.006 1.00 0.00 H new ATOM 339 N SER A 28 -5.293 -8.720 -0.933 1.00 0.00 N ATOM 340 CA SER A 28 -5.967 -8.765 -2.225 1.00 0.00 C ATOM 341 C SER A 28 -7.173 -7.832 -2.241 1.00 0.00 C ATOM 342 O SER A 28 -7.738 -7.547 -3.298 1.00 0.00 O ATOM 343 CB SER A 28 -6.409 -10.195 -2.544 1.00 0.00 C ATOM 344 OG SER A 28 -5.340 -10.952 -3.083 1.00 0.00 O ATOM 0 H SER A 28 -5.808 -9.165 -0.173 1.00 0.00 H new ATOM 0 HA SER A 28 -5.262 -8.432 -2.987 1.00 0.00 H new ATOM 0 HB2 SER A 28 -6.778 -10.675 -1.638 1.00 0.00 H new ATOM 0 HB3 SER A 28 -7.237 -10.173 -3.253 1.00 0.00 H new ATOM 0 HG SER A 28 -5.648 -11.862 -3.276 1.00 0.00 H new ATOM 350 N SER A 29 -7.564 -7.359 -1.062 1.00 0.00 N ATOM 351 CA SER A 29 -8.705 -6.460 -0.939 1.00 0.00 C ATOM 352 C SER A 29 -8.252 -5.003 -0.928 1.00 0.00 C ATOM 353 O SER A 29 -7.224 -4.665 -0.340 1.00 0.00 O ATOM 354 CB SER A 29 -9.490 -6.771 0.337 1.00 0.00 C ATOM 355 OG SER A 29 -10.622 -5.927 0.458 1.00 0.00 O ATOM 0 H SER A 29 -7.107 -7.584 -0.178 1.00 0.00 H new ATOM 0 HA SER A 29 -9.352 -6.614 -1.803 1.00 0.00 H new ATOM 0 HB2 SER A 29 -9.809 -7.813 0.326 1.00 0.00 H new ATOM 0 HB3 SER A 29 -8.844 -6.644 1.205 1.00 0.00 H new ATOM 0 HG SER A 29 -11.108 -6.147 1.280 1.00 0.00 H new ATOM 361 N PHE A 30 -9.025 -4.145 -1.584 1.00 0.00 N ATOM 362 CA PHE A 30 -8.704 -2.724 -1.653 1.00 0.00 C ATOM 363 C PHE A 30 -9.891 -1.876 -1.205 1.00 0.00 C ATOM 364 O PHE A 30 -10.887 -1.755 -1.920 1.00 0.00 O ATOM 365 CB PHE A 30 -8.295 -2.339 -3.076 1.00 0.00 C ATOM 366 CG PHE A 30 -7.613 -3.449 -3.824 1.00 0.00 C ATOM 367 CD1 PHE A 30 -6.431 -3.996 -3.352 1.00 0.00 C ATOM 368 CD2 PHE A 30 -8.154 -3.944 -5.000 1.00 0.00 C ATOM 369 CE1 PHE A 30 -5.801 -5.018 -4.038 1.00 0.00 C ATOM 370 CE2 PHE A 30 -7.528 -4.966 -5.690 1.00 0.00 C ATOM 371 CZ PHE A 30 -6.350 -5.502 -5.209 1.00 0.00 C ATOM 0 H PHE A 30 -9.879 -4.409 -2.076 1.00 0.00 H new ATOM 0 HA PHE A 30 -7.869 -2.533 -0.979 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -9.182 -2.030 -3.629 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -7.629 -1.477 -3.034 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -5.997 -3.620 -2.438 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -9.074 -3.527 -5.382 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -4.881 -5.437 -3.658 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -7.960 -5.345 -6.604 1.00 0.00 H new ATOM 0 HZ PHE A 30 -5.859 -6.299 -5.748 1.00 0.00 H new ATOM 381 N LEU A 31 -9.778 -1.290 -0.019 1.00 0.00 N ATOM 382 CA LEU A 31 -10.841 -0.453 0.526 1.00 0.00 C ATOM 383 C LEU A 31 -10.374 0.992 0.675 1.00 0.00 C ATOM 384 O LEU A 31 -9.189 1.291 0.529 1.00 0.00 O ATOM 385 CB LEU A 31 -11.301 -0.994 1.880 1.00 0.00 C ATOM 386 CG LEU A 31 -12.308 -2.144 1.837 1.00 0.00 C ATOM 387 CD1 LEU A 31 -12.418 -2.809 3.200 1.00 0.00 C ATOM 388 CD2 LEU A 31 -13.668 -1.644 1.373 1.00 0.00 C ATOM 0 H LEU A 31 -8.960 -1.379 0.584 1.00 0.00 H new ATOM 0 HA LEU A 31 -11.679 -0.475 -0.170 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -10.423 -1.327 2.433 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -11.741 -0.173 2.446 1.00 0.00 H new ATOM 0 HG LEU A 31 -11.953 -2.886 1.122 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -13.139 -3.625 3.150 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -11.445 -3.203 3.492 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -12.749 -2.077 3.936 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -14.372 -2.476 1.348 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -14.030 -0.882 2.063 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -13.577 -1.216 0.375 1.00 0.00 H new ATOM 400 N HIS A 32 -11.315 1.885 0.968 1.00 0.00 N ATOM 401 CA HIS A 32 -10.999 3.299 1.139 1.00 0.00 C ATOM 402 C HIS A 32 -10.291 3.540 2.469 1.00 0.00 C ATOM 403 O HIS A 32 -10.901 3.996 3.435 1.00 0.00 O ATOM 404 CB HIS A 32 -12.274 4.140 1.068 1.00 0.00 C ATOM 405 CG HIS A 32 -12.749 4.390 -0.330 1.00 0.00 C ATOM 406 ND1 HIS A 32 -14.072 4.615 -0.647 1.00 0.00 N ATOM 407 CD2 HIS A 32 -12.068 4.451 -1.499 1.00 0.00 C ATOM 408 CE1 HIS A 32 -14.185 4.803 -1.950 1.00 0.00 C ATOM 409 NE2 HIS A 32 -12.983 4.708 -2.490 1.00 0.00 N ATOM 0 H HIS A 32 -12.301 1.655 1.092 1.00 0.00 H new ATOM 0 HA HIS A 32 -10.330 3.597 0.332 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -13.063 3.637 1.627 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -12.096 5.097 1.559 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -11.004 4.322 -1.628 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -15.103 5.001 -2.483 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -12.769 4.809 -3.482 1.00 0.00 H new ATOM 417 N GLY A 33 -8.999 3.228 2.511 1.00 0.00 N ATOM 418 CA GLY A 33 -8.229 3.417 3.727 1.00 0.00 C ATOM 419 C GLY A 33 -7.259 2.280 3.981 1.00 0.00 C ATOM 420 O GLY A 33 -6.449 2.342 4.906 1.00 0.00 O ATOM 0 H GLY A 33 -8.472 2.848 1.725 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -7.676 4.354 3.662 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -8.909 3.506 4.574 1.00 0.00 H new ATOM 424 N ASP A 34 -7.343 1.238 3.161 1.00 0.00 N ATOM 425 CA ASP A 34 -6.466 0.082 3.302 1.00 0.00 C ATOM 426 C ASP A 34 -5.025 0.448 2.961 1.00 0.00 C ATOM 427 O ASP A 34 -4.759 1.507 2.392 1.00 0.00 O ATOM 428 CB ASP A 34 -6.942 -1.059 2.402 1.00 0.00 C ATOM 429 CG ASP A 34 -6.060 -2.287 2.508 1.00 0.00 C ATOM 430 OD1 ASP A 34 -6.283 -3.101 3.429 1.00 0.00 O ATOM 431 OD2 ASP A 34 -5.147 -2.435 1.669 1.00 0.00 O ATOM 0 H ASP A 34 -8.010 1.170 2.392 1.00 0.00 H new ATOM 0 HA ASP A 34 -6.502 -0.246 4.341 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -7.965 -1.326 2.669 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -6.961 -0.718 1.367 1.00 0.00 H new ATOM 436 N THR A 35 -4.096 -0.436 3.314 1.00 0.00 N ATOM 437 CA THR A 35 -2.682 -0.205 3.047 1.00 0.00 C ATOM 438 C THR A 35 -2.022 -1.450 2.464 1.00 0.00 C ATOM 439 O THR A 35 -2.122 -2.540 3.028 1.00 0.00 O ATOM 440 CB THR A 35 -1.929 0.209 4.326 1.00 0.00 C ATOM 441 OG1 THR A 35 -2.459 -0.493 5.455 1.00 0.00 O ATOM 442 CG2 THR A 35 -2.041 1.709 4.557 1.00 0.00 C ATOM 0 H THR A 35 -4.298 -1.318 3.785 1.00 0.00 H new ATOM 0 HA THR A 35 -2.626 0.607 2.322 1.00 0.00 H new ATOM 0 HB THR A 35 -0.877 -0.047 4.201 1.00 0.00 H new ATOM 0 HG1 THR A 35 -1.974 -0.226 6.264 1.00 0.00 H new ATOM 0 HG21 THR A 35 -1.502 1.979 5.465 1.00 0.00 H new ATOM 0 HG22 THR A 35 -1.611 2.241 3.708 1.00 0.00 H new ATOM 0 HG23 THR A 35 -3.091 1.983 4.663 1.00 0.00 H new ATOM 450 N LEU A 36 -1.347 -1.281 1.332 1.00 0.00 N ATOM 451 CA LEU A 36 -0.669 -2.391 0.673 1.00 0.00 C ATOM 452 C LEU A 36 0.834 -2.340 0.927 1.00 0.00 C ATOM 453 O LEU A 36 1.485 -1.328 0.667 1.00 0.00 O ATOM 454 CB LEU A 36 -0.944 -2.361 -0.832 1.00 0.00 C ATOM 455 CG LEU A 36 -2.352 -2.771 -1.265 1.00 0.00 C ATOM 456 CD1 LEU A 36 -2.659 -2.240 -2.656 1.00 0.00 C ATOM 457 CD2 LEU A 36 -2.503 -4.285 -1.224 1.00 0.00 C ATOM 0 H LEU A 36 -1.255 -0.386 0.852 1.00 0.00 H new ATOM 0 HA LEU A 36 -1.058 -3.320 1.090 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -0.753 -1.351 -1.196 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -0.228 -3.018 -1.325 1.00 0.00 H new ATOM 0 HG LEU A 36 -3.067 -2.336 -0.567 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -3.665 -2.542 -2.947 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -2.593 -1.152 -2.653 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -1.939 -2.645 -3.367 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -3.511 -4.559 -1.535 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -1.779 -4.741 -1.899 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -2.328 -4.641 -0.209 1.00 0.00 H new ATOM 469 N THR A 37 1.380 -3.440 1.436 1.00 0.00 N ATOM 470 CA THR A 37 2.807 -3.522 1.725 1.00 0.00 C ATOM 471 C THR A 37 3.540 -4.316 0.651 1.00 0.00 C ATOM 472 O THR A 37 2.934 -5.101 -0.079 1.00 0.00 O ATOM 473 CB THR A 37 3.066 -4.173 3.097 1.00 0.00 C ATOM 474 OG1 THR A 37 2.028 -5.113 3.397 1.00 0.00 O ATOM 475 CG2 THR A 37 3.135 -3.120 4.192 1.00 0.00 C ATOM 0 H THR A 37 0.856 -4.287 1.657 1.00 0.00 H new ATOM 0 HA THR A 37 3.186 -2.500 1.739 1.00 0.00 H new ATOM 0 HB THR A 37 4.024 -4.691 3.053 1.00 0.00 H new ATOM 0 HG1 THR A 37 2.201 -5.524 4.270 1.00 0.00 H new ATOM 0 HG21 THR A 37 3.319 -3.604 5.151 1.00 0.00 H new ATOM 0 HG22 THR A 37 3.945 -2.423 3.976 1.00 0.00 H new ATOM 0 HG23 THR A 37 2.191 -2.577 4.235 1.00 0.00 H new ATOM 483 N PHE A 38 4.850 -4.110 0.560 1.00 0.00 N ATOM 484 CA PHE A 38 5.667 -4.807 -0.426 1.00 0.00 C ATOM 485 C PHE A 38 7.029 -5.172 0.156 1.00 0.00 C ATOM 486 O PHE A 38 7.471 -4.583 1.143 1.00 0.00 O ATOM 487 CB PHE A 38 5.849 -3.941 -1.674 1.00 0.00 C ATOM 488 CG PHE A 38 4.559 -3.403 -2.224 1.00 0.00 C ATOM 489 CD1 PHE A 38 3.861 -2.415 -1.549 1.00 0.00 C ATOM 490 CD2 PHE A 38 4.043 -3.887 -3.416 1.00 0.00 C ATOM 491 CE1 PHE A 38 2.673 -1.918 -2.052 1.00 0.00 C ATOM 492 CE2 PHE A 38 2.857 -3.393 -3.924 1.00 0.00 C ATOM 493 CZ PHE A 38 2.170 -2.408 -3.241 1.00 0.00 C ATOM 0 H PHE A 38 5.368 -3.466 1.157 1.00 0.00 H new ATOM 0 HA PHE A 38 5.151 -5.727 -0.703 1.00 0.00 H new ATOM 0 HB2 PHE A 38 6.508 -3.107 -1.435 1.00 0.00 H new ATOM 0 HB3 PHE A 38 6.346 -4.529 -2.445 1.00 0.00 H new ATOM 0 HD1 PHE A 38 4.250 -2.028 -0.618 1.00 0.00 H new ATOM 0 HD2 PHE A 38 4.574 -4.659 -3.954 1.00 0.00 H new ATOM 0 HE1 PHE A 38 2.139 -1.148 -1.516 1.00 0.00 H new ATOM 0 HE2 PHE A 38 2.467 -3.777 -4.855 1.00 0.00 H new ATOM 0 HZ PHE A 38 1.242 -2.022 -3.636 1.00 0.00 H new ATOM 503 N GLU A 39 7.689 -6.147 -0.461 1.00 0.00 N ATOM 504 CA GLU A 39 9.000 -6.591 -0.003 1.00 0.00 C ATOM 505 C GLU A 39 9.871 -7.022 -1.180 1.00 0.00 C ATOM 506 O GLU A 39 9.382 -7.199 -2.296 1.00 0.00 O ATOM 507 CB GLU A 39 8.853 -7.749 0.987 1.00 0.00 C ATOM 508 CG GLU A 39 8.597 -7.299 2.416 1.00 0.00 C ATOM 509 CD GLU A 39 9.005 -8.342 3.438 1.00 0.00 C ATOM 510 OE1 GLU A 39 10.138 -8.859 3.339 1.00 0.00 O ATOM 511 OE2 GLU A 39 8.191 -8.641 4.336 1.00 0.00 O ATOM 0 H GLU A 39 7.337 -6.644 -1.279 1.00 0.00 H new ATOM 0 HA GLU A 39 9.485 -5.753 0.497 1.00 0.00 H new ATOM 0 HB2 GLU A 39 8.033 -8.390 0.664 1.00 0.00 H new ATOM 0 HB3 GLU A 39 9.759 -8.354 0.962 1.00 0.00 H new ATOM 0 HG2 GLU A 39 9.145 -6.376 2.606 1.00 0.00 H new ATOM 0 HG3 GLU A 39 7.538 -7.072 2.537 1.00 0.00 H new ATOM 518 N CYS A 40 11.164 -7.187 -0.922 1.00 0.00 N ATOM 519 CA CYS A 40 12.104 -7.595 -1.959 1.00 0.00 C ATOM 520 C CYS A 40 13.232 -8.437 -1.369 1.00 0.00 C ATOM 521 O CYS A 40 13.583 -8.314 -0.195 1.00 0.00 O ATOM 522 CB CYS A 40 12.684 -6.367 -2.663 1.00 0.00 C ATOM 523 SG CYS A 40 11.498 -5.001 -2.872 1.00 0.00 S ATOM 0 H CYS A 40 11.585 -7.044 -0.004 1.00 0.00 H new ATOM 0 HA CYS A 40 11.564 -8.201 -2.687 1.00 0.00 H new ATOM 0 HB2 CYS A 40 13.541 -6.006 -2.094 1.00 0.00 H new ATOM 0 HB3 CYS A 40 13.055 -6.665 -3.644 1.00 0.00 H new ATOM 528 N PRO A 41 13.814 -9.313 -2.201 1.00 0.00 N ATOM 529 CA PRO A 41 14.912 -10.191 -1.785 1.00 0.00 C ATOM 530 C PRO A 41 16.204 -9.424 -1.531 1.00 0.00 C ATOM 531 O PRO A 41 16.307 -8.239 -1.849 1.00 0.00 O ATOM 532 CB PRO A 41 15.078 -11.139 -2.975 1.00 0.00 C ATOM 533 CG PRO A 41 14.558 -10.375 -4.143 1.00 0.00 C ATOM 534 CD PRO A 41 13.447 -9.512 -3.613 1.00 0.00 C ATOM 0 HA PRO A 41 14.694 -10.698 -0.845 1.00 0.00 H new ATOM 0 HB2 PRO A 41 16.122 -11.417 -3.117 1.00 0.00 H new ATOM 0 HB3 PRO A 41 14.520 -12.063 -2.826 1.00 0.00 H new ATOM 0 HG2 PRO A 41 15.343 -9.767 -4.593 1.00 0.00 H new ATOM 0 HG3 PRO A 41 14.193 -11.048 -4.918 1.00 0.00 H new ATOM 0 HD2 PRO A 41 13.383 -8.565 -4.149 1.00 0.00 H new ATOM 0 HD3 PRO A 41 12.477 -10.000 -3.711 1.00 0.00 H new ATOM 542 N ALA A 42 17.189 -10.106 -0.956 1.00 0.00 N ATOM 543 CA ALA A 42 18.477 -9.489 -0.662 1.00 0.00 C ATOM 544 C ALA A 42 19.178 -9.045 -1.941 1.00 0.00 C ATOM 545 O ALA A 42 20.007 -8.136 -1.923 1.00 0.00 O ATOM 546 CB ALA A 42 19.358 -10.453 0.119 1.00 0.00 C ATOM 0 H ALA A 42 17.120 -11.087 -0.684 1.00 0.00 H new ATOM 0 HA ALA A 42 18.297 -8.604 -0.052 1.00 0.00 H new ATOM 0 HB1 ALA A 42 20.316 -9.979 0.332 1.00 0.00 H new ATOM 0 HB2 ALA A 42 18.868 -10.716 1.056 1.00 0.00 H new ATOM 0 HB3 ALA A 42 19.522 -11.355 -0.471 1.00 0.00 H new ATOM 552 N ALA A 43 18.840 -9.694 -3.051 1.00 0.00 N ATOM 553 CA ALA A 43 19.437 -9.365 -4.339 1.00 0.00 C ATOM 554 C ALA A 43 19.106 -7.934 -4.749 1.00 0.00 C ATOM 555 O ALA A 43 19.733 -7.374 -5.648 1.00 0.00 O ATOM 556 CB ALA A 43 18.965 -10.344 -5.405 1.00 0.00 C ATOM 0 H ALA A 43 18.156 -10.450 -3.084 1.00 0.00 H new ATOM 0 HA ALA A 43 20.520 -9.445 -4.240 1.00 0.00 H new ATOM 0 HB1 ALA A 43 19.419 -10.086 -6.362 1.00 0.00 H new ATOM 0 HB2 ALA A 43 19.258 -11.356 -5.125 1.00 0.00 H new ATOM 0 HB3 ALA A 43 17.880 -10.292 -5.492 1.00 0.00 H new ATOM 562 N PHE A 44 18.117 -7.347 -4.083 1.00 0.00 N ATOM 563 CA PHE A 44 17.701 -5.981 -4.379 1.00 0.00 C ATOM 564 C PHE A 44 17.203 -5.279 -3.120 1.00 0.00 C ATOM 565 O PHE A 44 16.896 -5.924 -2.118 1.00 0.00 O ATOM 566 CB PHE A 44 16.604 -5.979 -5.446 1.00 0.00 C ATOM 567 CG PHE A 44 16.700 -7.129 -6.408 1.00 0.00 C ATOM 568 CD1 PHE A 44 17.764 -7.223 -7.290 1.00 0.00 C ATOM 569 CD2 PHE A 44 15.726 -8.114 -6.430 1.00 0.00 C ATOM 570 CE1 PHE A 44 17.856 -8.280 -8.176 1.00 0.00 C ATOM 571 CE2 PHE A 44 15.813 -9.173 -7.313 1.00 0.00 C ATOM 572 CZ PHE A 44 16.879 -9.256 -8.189 1.00 0.00 C ATOM 0 H PHE A 44 17.589 -7.796 -3.335 1.00 0.00 H new ATOM 0 HA PHE A 44 18.567 -5.438 -4.757 1.00 0.00 H new ATOM 0 HB2 PHE A 44 15.631 -6.007 -4.955 1.00 0.00 H new ATOM 0 HB3 PHE A 44 16.653 -5.044 -6.004 1.00 0.00 H new ATOM 0 HD1 PHE A 44 18.530 -6.462 -7.285 1.00 0.00 H new ATOM 0 HD2 PHE A 44 14.890 -8.053 -5.749 1.00 0.00 H new ATOM 0 HE1 PHE A 44 18.691 -8.343 -8.858 1.00 0.00 H new ATOM 0 HE2 PHE A 44 15.048 -9.936 -7.319 1.00 0.00 H new ATOM 0 HZ PHE A 44 16.948 -10.082 -8.882 1.00 0.00 H new ATOM 582 N GLU A 45 17.127 -3.953 -3.179 1.00 0.00 N ATOM 583 CA GLU A 45 16.668 -3.163 -2.042 1.00 0.00 C ATOM 584 C GLU A 45 15.336 -2.486 -2.353 1.00 0.00 C ATOM 585 O GLU A 45 14.930 -2.392 -3.512 1.00 0.00 O ATOM 586 CB GLU A 45 17.714 -2.110 -1.669 1.00 0.00 C ATOM 587 CG GLU A 45 17.412 -1.389 -0.366 1.00 0.00 C ATOM 588 CD GLU A 45 17.044 -2.340 0.756 1.00 0.00 C ATOM 589 OE1 GLU A 45 17.524 -3.493 0.737 1.00 0.00 O ATOM 590 OE2 GLU A 45 16.276 -1.932 1.652 1.00 0.00 O ATOM 0 H GLU A 45 17.377 -3.404 -4.001 1.00 0.00 H new ATOM 0 HA GLU A 45 16.525 -3.837 -1.197 1.00 0.00 H new ATOM 0 HB2 GLU A 45 18.689 -2.590 -1.591 1.00 0.00 H new ATOM 0 HB3 GLU A 45 17.783 -1.377 -2.473 1.00 0.00 H new ATOM 0 HG2 GLU A 45 18.282 -0.803 -0.070 1.00 0.00 H new ATOM 0 HG3 GLU A 45 16.594 -0.687 -0.525 1.00 0.00 H new ATOM 597 N LEU A 46 14.661 -2.016 -1.310 1.00 0.00 N ATOM 598 CA LEU A 46 13.374 -1.348 -1.469 1.00 0.00 C ATOM 599 C LEU A 46 13.554 0.041 -2.074 1.00 0.00 C ATOM 600 O LEU A 46 14.171 0.918 -1.469 1.00 0.00 O ATOM 601 CB LEU A 46 12.662 -1.241 -0.120 1.00 0.00 C ATOM 602 CG LEU A 46 11.138 -1.130 -0.172 1.00 0.00 C ATOM 603 CD1 LEU A 46 10.503 -2.511 -0.221 1.00 0.00 C ATOM 604 CD2 LEU A 46 10.619 -0.344 1.023 1.00 0.00 C ATOM 0 H LEU A 46 14.984 -2.085 -0.345 1.00 0.00 H new ATOM 0 HA LEU A 46 12.764 -1.944 -2.148 1.00 0.00 H new ATOM 0 HB2 LEU A 46 12.922 -2.116 0.476 1.00 0.00 H new ATOM 0 HB3 LEU A 46 13.052 -0.369 0.406 1.00 0.00 H new ATOM 0 HG LEU A 46 10.863 -0.594 -1.081 1.00 0.00 H new ATOM 0 HD11 LEU A 46 9.418 -2.412 -0.258 1.00 0.00 H new ATOM 0 HD12 LEU A 46 10.849 -3.039 -1.109 1.00 0.00 H new ATOM 0 HD13 LEU A 46 10.786 -3.073 0.669 1.00 0.00 H new ATOM 0 HD21 LEU A 46 9.533 -0.275 0.969 1.00 0.00 H new ATOM 0 HD22 LEU A 46 10.905 -0.851 1.944 1.00 0.00 H new ATOM 0 HD23 LEU A 46 11.047 0.658 1.013 1.00 0.00 H new ATOM 616 N VAL A 47 13.008 0.235 -3.270 1.00 0.00 N ATOM 617 CA VAL A 47 13.105 1.518 -3.956 1.00 0.00 C ATOM 618 C VAL A 47 11.723 2.112 -4.207 1.00 0.00 C ATOM 619 O VAL A 47 11.255 2.163 -5.344 1.00 0.00 O ATOM 620 CB VAL A 47 13.845 1.383 -5.299 1.00 0.00 C ATOM 621 CG1 VAL A 47 14.290 2.747 -5.804 1.00 0.00 C ATOM 622 CG2 VAL A 47 15.033 0.443 -5.160 1.00 0.00 C ATOM 0 H VAL A 47 12.494 -0.480 -3.784 1.00 0.00 H new ATOM 0 HA VAL A 47 13.671 2.183 -3.304 1.00 0.00 H new ATOM 0 HB VAL A 47 13.158 0.958 -6.031 1.00 0.00 H new ATOM 0 HG11 VAL A 47 14.811 2.631 -6.754 1.00 0.00 H new ATOM 0 HG12 VAL A 47 13.418 3.385 -5.944 1.00 0.00 H new ATOM 0 HG13 VAL A 47 14.960 3.204 -5.076 1.00 0.00 H new ATOM 0 HG21 VAL A 47 15.545 0.359 -6.119 1.00 0.00 H new ATOM 0 HG22 VAL A 47 15.723 0.837 -4.414 1.00 0.00 H new ATOM 0 HG23 VAL A 47 14.684 -0.541 -4.848 1.00 0.00 H new ATOM 632 N GLY A 48 11.074 2.562 -3.137 1.00 0.00 N ATOM 633 CA GLY A 48 9.752 3.147 -3.262 1.00 0.00 C ATOM 634 C GLY A 48 8.991 3.146 -1.952 1.00 0.00 C ATOM 635 O GLY A 48 9.502 2.688 -0.930 1.00 0.00 O ATOM 0 H GLY A 48 11.441 2.532 -2.186 1.00 0.00 H new ATOM 0 HA2 GLY A 48 9.844 4.171 -3.624 1.00 0.00 H new ATOM 0 HA3 GLY A 48 9.183 2.594 -4.010 1.00 0.00 H new ATOM 639 N GLU A 49 7.766 3.662 -1.980 1.00 0.00 N ATOM 640 CA GLU A 49 6.935 3.720 -0.784 1.00 0.00 C ATOM 641 C GLU A 49 6.589 2.318 -0.292 1.00 0.00 C ATOM 642 O GLU A 49 5.614 1.714 -0.741 1.00 0.00 O ATOM 643 CB GLU A 49 5.652 4.505 -1.065 1.00 0.00 C ATOM 644 CG GLU A 49 5.844 5.660 -2.033 1.00 0.00 C ATOM 645 CD GLU A 49 4.864 6.792 -1.795 1.00 0.00 C ATOM 646 OE1 GLU A 49 3.806 6.541 -1.180 1.00 0.00 O ATOM 647 OE2 GLU A 49 5.155 7.928 -2.222 1.00 0.00 O ATOM 0 H GLU A 49 7.328 4.045 -2.817 1.00 0.00 H new ATOM 0 HA GLU A 49 7.501 4.230 -0.004 1.00 0.00 H new ATOM 0 HB2 GLU A 49 4.901 3.825 -1.468 1.00 0.00 H new ATOM 0 HB3 GLU A 49 5.260 4.892 -0.125 1.00 0.00 H new ATOM 0 HG2 GLU A 49 6.861 6.040 -1.941 1.00 0.00 H new ATOM 0 HG3 GLU A 49 5.731 5.296 -3.054 1.00 0.00 H new ATOM 654 N ARG A 50 7.395 1.805 0.632 1.00 0.00 N ATOM 655 CA ARG A 50 7.175 0.474 1.183 1.00 0.00 C ATOM 656 C ARG A 50 5.684 0.169 1.292 1.00 0.00 C ATOM 657 O ARG A 50 5.254 -0.964 1.076 1.00 0.00 O ATOM 658 CB ARG A 50 7.833 0.354 2.559 1.00 0.00 C ATOM 659 CG ARG A 50 6.925 0.765 3.706 1.00 0.00 C ATOM 660 CD ARG A 50 7.661 0.740 5.037 1.00 0.00 C ATOM 661 NE ARG A 50 8.729 1.735 5.090 1.00 0.00 N ATOM 662 CZ ARG A 50 9.312 2.127 6.217 1.00 0.00 C ATOM 663 NH1 ARG A 50 8.934 1.610 7.378 1.00 0.00 N ATOM 664 NH2 ARG A 50 10.277 3.037 6.185 1.00 0.00 N ATOM 0 H ARG A 50 8.206 2.291 1.014 1.00 0.00 H new ATOM 0 HA ARG A 50 7.627 -0.251 0.506 1.00 0.00 H new ATOM 0 HB2 ARG A 50 8.152 -0.677 2.711 1.00 0.00 H new ATOM 0 HB3 ARG A 50 8.731 0.972 2.578 1.00 0.00 H new ATOM 0 HG2 ARG A 50 6.537 1.767 3.523 1.00 0.00 H new ATOM 0 HG3 ARG A 50 6.067 0.094 3.751 1.00 0.00 H new ATOM 0 HD2 ARG A 50 6.954 0.924 5.846 1.00 0.00 H new ATOM 0 HD3 ARG A 50 8.081 -0.252 5.200 1.00 0.00 H new ATOM 0 HE ARG A 50 9.044 2.151 4.214 1.00 0.00 H new ATOM 0 HH11 ARG A 50 8.194 0.909 7.407 1.00 0.00 H new ATOM 0 HH12 ARG A 50 9.384 1.913 8.242 1.00 0.00 H new ATOM 0 HH21 ARG A 50 10.572 3.436 5.294 1.00 0.00 H new ATOM 0 HH22 ARG A 50 10.724 3.337 7.051 1.00 0.00 H new ATOM 678 N VAL A 51 4.900 1.188 1.629 1.00 0.00 N ATOM 679 CA VAL A 51 3.457 1.030 1.767 1.00 0.00 C ATOM 680 C VAL A 51 2.723 2.300 1.354 1.00 0.00 C ATOM 681 O VAL A 51 3.069 3.398 1.791 1.00 0.00 O ATOM 682 CB VAL A 51 3.067 0.671 3.213 1.00 0.00 C ATOM 683 CG1 VAL A 51 3.792 1.572 4.201 1.00 0.00 C ATOM 684 CG2 VAL A 51 1.560 0.768 3.397 1.00 0.00 C ATOM 0 H VAL A 51 5.240 2.132 1.812 1.00 0.00 H new ATOM 0 HA VAL A 51 3.164 0.214 1.107 1.00 0.00 H new ATOM 0 HB VAL A 51 3.369 -0.358 3.408 1.00 0.00 H new ATOM 0 HG11 VAL A 51 3.504 1.304 5.217 1.00 0.00 H new ATOM 0 HG12 VAL A 51 4.869 1.448 4.084 1.00 0.00 H new ATOM 0 HG13 VAL A 51 3.524 2.611 4.010 1.00 0.00 H new ATOM 0 HG21 VAL A 51 1.302 0.511 4.424 1.00 0.00 H new ATOM 0 HG22 VAL A 51 1.232 1.785 3.184 1.00 0.00 H new ATOM 0 HG23 VAL A 51 1.065 0.077 2.715 1.00 0.00 H new ATOM 694 N ILE A 52 1.709 2.144 0.510 1.00 0.00 N ATOM 695 CA ILE A 52 0.925 3.279 0.040 1.00 0.00 C ATOM 696 C ILE A 52 -0.440 3.323 0.717 1.00 0.00 C ATOM 697 O ILE A 52 -0.829 2.387 1.418 1.00 0.00 O ATOM 698 CB ILE A 52 0.726 3.232 -1.487 1.00 0.00 C ATOM 699 CG1 ILE A 52 0.283 1.834 -1.923 1.00 0.00 C ATOM 700 CG2 ILE A 52 2.009 3.634 -2.200 1.00 0.00 C ATOM 701 CD1 ILE A 52 -0.117 1.754 -3.379 1.00 0.00 C ATOM 0 H ILE A 52 1.411 1.242 0.138 1.00 0.00 H new ATOM 0 HA ILE A 52 1.485 4.178 0.298 1.00 0.00 H new ATOM 0 HB ILE A 52 -0.056 3.941 -1.759 1.00 0.00 H new ATOM 0 HG12 ILE A 52 1.095 1.130 -1.738 1.00 0.00 H new ATOM 0 HG13 ILE A 52 -0.558 1.519 -1.306 1.00 0.00 H new ATOM 0 HG21 ILE A 52 1.853 3.596 -3.278 1.00 0.00 H new ATOM 0 HG22 ILE A 52 2.285 4.647 -1.909 1.00 0.00 H new ATOM 0 HG23 ILE A 52 2.809 2.947 -1.925 1.00 0.00 H new ATOM 0 HD11 ILE A 52 -0.419 0.734 -3.618 1.00 0.00 H new ATOM 0 HD12 ILE A 52 -0.950 2.432 -3.565 1.00 0.00 H new ATOM 0 HD13 ILE A 52 0.729 2.037 -4.005 1.00 0.00 H new ATOM 713 N THR A 53 -1.167 4.415 0.503 1.00 0.00 N ATOM 714 CA THR A 53 -2.489 4.582 1.092 1.00 0.00 C ATOM 715 C THR A 53 -3.527 4.917 0.027 1.00 0.00 C ATOM 716 O THR A 53 -3.207 5.513 -1.001 1.00 0.00 O ATOM 717 CB THR A 53 -2.493 5.689 2.163 1.00 0.00 C ATOM 718 OG1 THR A 53 -1.384 5.514 3.052 1.00 0.00 O ATOM 719 CG2 THR A 53 -3.792 5.674 2.954 1.00 0.00 C ATOM 0 H THR A 53 -0.862 5.198 -0.075 1.00 0.00 H new ATOM 0 HA THR A 53 -2.747 3.633 1.562 1.00 0.00 H new ATOM 0 HB THR A 53 -2.406 6.652 1.659 1.00 0.00 H new ATOM 0 HG1 THR A 53 -1.392 6.223 3.729 1.00 0.00 H new ATOM 0 HG21 THR A 53 -3.770 6.465 3.704 1.00 0.00 H new ATOM 0 HG22 THR A 53 -4.631 5.838 2.278 1.00 0.00 H new ATOM 0 HG23 THR A 53 -3.906 4.709 3.448 1.00 0.00 H new ATOM 727 N CYS A 54 -4.774 4.531 0.280 1.00 0.00 N ATOM 728 CA CYS A 54 -5.860 4.791 -0.656 1.00 0.00 C ATOM 729 C CYS A 54 -6.580 6.090 -0.308 1.00 0.00 C ATOM 730 O CYS A 54 -6.920 6.331 0.850 1.00 0.00 O ATOM 731 CB CYS A 54 -6.854 3.627 -0.653 1.00 0.00 C ATOM 732 SG CYS A 54 -7.704 3.370 -2.243 1.00 0.00 S ATOM 0 H CYS A 54 -5.056 4.037 1.126 1.00 0.00 H new ATOM 0 HA CYS A 54 -5.430 4.891 -1.653 1.00 0.00 H new ATOM 0 HB2 CYS A 54 -6.325 2.713 -0.384 1.00 0.00 H new ATOM 0 HB3 CYS A 54 -7.601 3.803 0.121 1.00 0.00 H new ATOM 737 N GLN A 55 -6.809 6.923 -1.318 1.00 0.00 N ATOM 738 CA GLN A 55 -7.488 8.198 -1.117 1.00 0.00 C ATOM 739 C GLN A 55 -8.982 8.069 -1.397 1.00 0.00 C ATOM 740 O GLN A 55 -9.455 7.011 -1.812 1.00 0.00 O ATOM 741 CB GLN A 55 -6.879 9.272 -2.021 1.00 0.00 C ATOM 742 CG GLN A 55 -5.359 9.286 -2.009 1.00 0.00 C ATOM 743 CD GLN A 55 -4.779 10.391 -2.868 1.00 0.00 C ATOM 744 OE1 GLN A 55 -4.982 10.421 -4.082 1.00 0.00 O ATOM 745 NE2 GLN A 55 -4.051 11.309 -2.242 1.00 0.00 N ATOM 0 H GLN A 55 -6.535 6.738 -2.283 1.00 0.00 H new ATOM 0 HA GLN A 55 -7.356 8.491 -0.076 1.00 0.00 H new ATOM 0 HB2 GLN A 55 -7.225 9.114 -3.043 1.00 0.00 H new ATOM 0 HB3 GLN A 55 -7.246 10.250 -1.708 1.00 0.00 H new ATOM 0 HG2 GLN A 55 -5.009 9.406 -0.984 1.00 0.00 H new ATOM 0 HG3 GLN A 55 -4.988 8.324 -2.362 1.00 0.00 H new ATOM 0 HE21 GLN A 55 -3.908 11.246 -1.234 1.00 0.00 H new ATOM 0 HE22 GLN A 55 -3.635 12.077 -2.769 1.00 0.00 H new ATOM 754 N GLN A 56 -9.717 9.151 -1.167 1.00 0.00 N ATOM 755 CA GLN A 56 -11.158 9.158 -1.394 1.00 0.00 C ATOM 756 C GLN A 56 -11.478 9.477 -2.851 1.00 0.00 C ATOM 757 O GLN A 56 -12.563 9.965 -3.165 1.00 0.00 O ATOM 758 CB GLN A 56 -11.835 10.176 -0.475 1.00 0.00 C ATOM 759 CG GLN A 56 -11.533 11.620 -0.840 1.00 0.00 C ATOM 760 CD GLN A 56 -10.156 12.061 -0.385 1.00 0.00 C ATOM 761 OE1 GLN A 56 -9.576 11.478 0.531 1.00 0.00 O ATOM 762 NE2 GLN A 56 -9.624 13.097 -1.024 1.00 0.00 N ATOM 0 H GLN A 56 -9.340 10.034 -0.824 1.00 0.00 H new ATOM 0 HA GLN A 56 -11.542 8.163 -1.167 1.00 0.00 H new ATOM 0 HB2 GLN A 56 -12.913 10.020 -0.506 1.00 0.00 H new ATOM 0 HB3 GLN A 56 -11.516 9.995 0.551 1.00 0.00 H new ATOM 0 HG2 GLN A 56 -11.611 11.742 -1.920 1.00 0.00 H new ATOM 0 HG3 GLN A 56 -12.285 12.269 -0.391 1.00 0.00 H new ATOM 0 HE21 GLN A 56 -10.140 13.551 -1.778 1.00 0.00 H new ATOM 0 HE22 GLN A 56 -8.700 13.439 -0.761 1.00 0.00 H new ATOM 771 N ASN A 57 -10.527 9.198 -3.735 1.00 0.00 N ATOM 772 CA ASN A 57 -10.707 9.456 -5.159 1.00 0.00 C ATOM 773 C ASN A 57 -10.289 8.247 -5.989 1.00 0.00 C ATOM 774 O ASN A 57 -9.836 8.387 -7.124 1.00 0.00 O ATOM 775 CB ASN A 57 -9.898 10.684 -5.583 1.00 0.00 C ATOM 776 CG ASN A 57 -8.449 10.601 -5.144 1.00 0.00 C ATOM 777 OD1 ASN A 57 -7.845 9.528 -5.158 1.00 0.00 O ATOM 778 ND2 ASN A 57 -7.885 11.737 -4.750 1.00 0.00 N ATOM 0 H ASN A 57 -9.623 8.793 -3.491 1.00 0.00 H new ATOM 0 HA ASN A 57 -11.765 9.647 -5.336 1.00 0.00 H new ATOM 0 HB2 ASN A 57 -9.941 10.787 -6.667 1.00 0.00 H new ATOM 0 HB3 ASN A 57 -10.353 11.579 -5.159 1.00 0.00 H new ATOM 0 HD21 ASN A 57 -6.913 11.744 -4.442 1.00 0.00 H new ATOM 0 HD22 ASN A 57 -8.424 12.603 -4.755 1.00 0.00 H new ATOM 785 N ASN A 58 -10.445 7.059 -5.414 1.00 0.00 N ATOM 786 CA ASN A 58 -10.084 5.824 -6.101 1.00 0.00 C ATOM 787 C ASN A 58 -8.716 5.950 -6.764 1.00 0.00 C ATOM 788 O ASN A 58 -8.564 5.671 -7.953 1.00 0.00 O ATOM 789 CB ASN A 58 -11.141 5.471 -7.149 1.00 0.00 C ATOM 790 CG ASN A 58 -11.804 6.700 -7.739 1.00 0.00 C ATOM 791 OD1 ASN A 58 -11.351 7.240 -8.749 1.00 0.00 O ATOM 792 ND2 ASN A 58 -12.883 7.150 -7.108 1.00 0.00 N ATOM 0 H ASN A 58 -10.819 6.925 -4.474 1.00 0.00 H new ATOM 0 HA ASN A 58 -10.036 5.026 -5.360 1.00 0.00 H new ATOM 0 HB2 ASN A 58 -10.677 4.893 -7.948 1.00 0.00 H new ATOM 0 HB3 ASN A 58 -11.901 4.835 -6.695 1.00 0.00 H new ATOM 0 HD21 ASN A 58 -13.371 7.975 -7.457 1.00 0.00 H new ATOM 0 HD22 ASN A 58 -13.223 6.671 -6.274 1.00 0.00 H new ATOM 799 N GLN A 59 -7.724 6.372 -5.986 1.00 0.00 N ATOM 800 CA GLN A 59 -6.369 6.536 -6.498 1.00 0.00 C ATOM 801 C GLN A 59 -5.362 6.626 -5.356 1.00 0.00 C ATOM 802 O GLN A 59 -5.415 7.546 -4.541 1.00 0.00 O ATOM 803 CB GLN A 59 -6.279 7.787 -7.373 1.00 0.00 C ATOM 804 CG GLN A 59 -6.669 7.546 -8.822 1.00 0.00 C ATOM 805 CD GLN A 59 -5.997 8.513 -9.776 1.00 0.00 C ATOM 806 OE1 GLN A 59 -5.974 9.722 -9.540 1.00 0.00 O ATOM 807 NE2 GLN A 59 -5.444 7.986 -10.863 1.00 0.00 N ATOM 0 H GLN A 59 -7.834 6.606 -4.999 1.00 0.00 H new ATOM 0 HA GLN A 59 -6.128 5.661 -7.102 1.00 0.00 H new ATOM 0 HB2 GLN A 59 -6.925 8.559 -6.955 1.00 0.00 H new ATOM 0 HB3 GLN A 59 -5.260 8.171 -7.339 1.00 0.00 H new ATOM 0 HG2 GLN A 59 -6.406 6.525 -9.100 1.00 0.00 H new ATOM 0 HG3 GLN A 59 -7.751 7.635 -8.923 1.00 0.00 H new ATOM 0 HE21 GLN A 59 -5.486 6.979 -11.019 1.00 0.00 H new ATOM 0 HE22 GLN A 59 -4.977 8.588 -11.541 1.00 0.00 H new ATOM 816 N TRP A 60 -4.447 5.665 -5.304 1.00 0.00 N ATOM 817 CA TRP A 60 -3.428 5.636 -4.260 1.00 0.00 C ATOM 818 C TRP A 60 -2.614 6.925 -4.259 1.00 0.00 C ATOM 819 O TRP A 60 -2.655 7.697 -5.217 1.00 0.00 O ATOM 820 CB TRP A 60 -2.503 4.434 -4.456 1.00 0.00 C ATOM 821 CG TRP A 60 -3.223 3.120 -4.437 1.00 0.00 C ATOM 822 CD1 TRP A 60 -3.894 2.538 -5.475 1.00 0.00 C ATOM 823 CD2 TRP A 60 -3.347 2.226 -3.326 1.00 0.00 C ATOM 824 NE1 TRP A 60 -4.427 1.337 -5.076 1.00 0.00 N ATOM 825 CE2 TRP A 60 -4.105 1.122 -3.762 1.00 0.00 C ATOM 826 CE3 TRP A 60 -2.890 2.250 -2.005 1.00 0.00 C ATOM 827 CZ2 TRP A 60 -4.415 0.055 -2.923 1.00 0.00 C ATOM 828 CZ3 TRP A 60 -3.199 1.190 -1.174 1.00 0.00 C ATOM 829 CH2 TRP A 60 -3.955 0.104 -1.636 1.00 0.00 C ATOM 0 H TRP A 60 -4.389 4.896 -5.972 1.00 0.00 H new ATOM 0 HA TRP A 60 -3.931 5.545 -3.297 1.00 0.00 H new ATOM 0 HB2 TRP A 60 -1.979 4.539 -5.406 1.00 0.00 H new ATOM 0 HB3 TRP A 60 -1.745 4.436 -3.672 1.00 0.00 H new ATOM 0 HD1 TRP A 60 -3.991 2.960 -6.464 1.00 0.00 H new ATOM 0 HE1 TRP A 60 -4.974 0.707 -5.663 1.00 0.00 H new ATOM 0 HE3 TRP A 60 -2.306 3.082 -1.640 1.00 0.00 H new ATOM 0 HZ2 TRP A 60 -4.998 -0.782 -3.276 1.00 0.00 H new ATOM 0 HZ3 TRP A 60 -2.852 1.199 -0.151 1.00 0.00 H new ATOM 0 HH2 TRP A 60 -4.179 -0.710 -0.962 1.00 0.00 H new ATOM 840 N SER A 61 -1.876 7.152 -3.177 1.00 0.00 N ATOM 841 CA SER A 61 -1.055 8.351 -3.050 1.00 0.00 C ATOM 842 C SER A 61 0.351 8.106 -3.591 1.00 0.00 C ATOM 843 O SER A 61 1.230 8.959 -3.474 1.00 0.00 O ATOM 844 CB SER A 61 -0.981 8.791 -1.587 1.00 0.00 C ATOM 845 OG SER A 61 -2.193 8.510 -0.908 1.00 0.00 O ATOM 0 H SER A 61 -1.830 6.522 -2.376 1.00 0.00 H new ATOM 0 HA SER A 61 -1.519 9.143 -3.637 1.00 0.00 H new ATOM 0 HB2 SER A 61 -0.156 8.280 -1.091 1.00 0.00 H new ATOM 0 HB3 SER A 61 -0.771 9.859 -1.535 1.00 0.00 H new ATOM 0 HG SER A 61 -2.120 8.799 0.026 1.00 0.00 H new ATOM 851 N GLY A 62 0.555 6.933 -4.183 1.00 0.00 N ATOM 852 CA GLY A 62 1.854 6.596 -4.733 1.00 0.00 C ATOM 853 C GLY A 62 1.818 5.336 -5.576 1.00 0.00 C ATOM 854 O GLY A 62 1.156 4.363 -5.220 1.00 0.00 O ATOM 0 H GLY A 62 -0.157 6.210 -4.291 1.00 0.00 H new ATOM 0 HA2 GLY A 62 2.214 7.426 -5.341 1.00 0.00 H new ATOM 0 HA3 GLY A 62 2.567 6.464 -3.919 1.00 0.00 H new ATOM 858 N ASN A 63 2.531 5.356 -6.697 1.00 0.00 N ATOM 859 CA ASN A 63 2.576 4.207 -7.595 1.00 0.00 C ATOM 860 C ASN A 63 3.303 3.035 -6.942 1.00 0.00 C ATOM 861 O ASN A 63 4.183 3.226 -6.102 1.00 0.00 O ATOM 862 CB ASN A 63 3.268 4.584 -8.906 1.00 0.00 C ATOM 863 CG ASN A 63 2.775 5.907 -9.460 1.00 0.00 C ATOM 864 OD1 ASN A 63 3.345 7.002 -8.971 1.00 0.00 O flip ATOM 865 ND2 ASN A 63 1.893 5.943 -10.318 1.00 0.00 N flip ATOM 0 H ASN A 63 3.085 6.155 -7.006 1.00 0.00 H new ATOM 0 HA ASN A 63 1.551 3.903 -7.808 1.00 0.00 H new ATOM 0 HB2 ASN A 63 4.344 4.640 -8.743 1.00 0.00 H new ATOM 0 HB3 ASN A 63 3.098 3.799 -9.642 1.00 0.00 H new ATOM 0 HD21 ASN A 63 1.483 5.076 -10.665 1.00 0.00 H new ATOM 0 HD22 ASN A 63 1.572 6.840 -10.682 1.00 0.00 H new ATOM 872 N LYS A 64 2.930 1.822 -7.335 1.00 0.00 N ATOM 873 CA LYS A 64 3.547 0.618 -6.791 1.00 0.00 C ATOM 874 C LYS A 64 5.054 0.798 -6.641 1.00 0.00 C ATOM 875 O LYS A 64 5.708 1.458 -7.449 1.00 0.00 O ATOM 876 CB LYS A 64 3.254 -0.583 -7.694 1.00 0.00 C ATOM 877 CG LYS A 64 3.538 -0.322 -9.163 1.00 0.00 C ATOM 878 CD LYS A 64 3.726 -1.619 -9.933 1.00 0.00 C ATOM 879 CE LYS A 64 2.406 -2.141 -10.477 1.00 0.00 C ATOM 880 NZ LYS A 64 2.034 -1.480 -11.759 1.00 0.00 N ATOM 0 H LYS A 64 2.203 1.646 -8.029 1.00 0.00 H new ATOM 0 HA LYS A 64 3.121 0.436 -5.804 1.00 0.00 H new ATOM 0 HB2 LYS A 64 3.852 -1.431 -7.362 1.00 0.00 H new ATOM 0 HB3 LYS A 64 2.208 -0.867 -7.579 1.00 0.00 H new ATOM 0 HG2 LYS A 64 2.715 0.245 -9.599 1.00 0.00 H new ATOM 0 HG3 LYS A 64 4.434 0.292 -9.258 1.00 0.00 H new ATOM 0 HD2 LYS A 64 4.421 -1.457 -10.757 1.00 0.00 H new ATOM 0 HD3 LYS A 64 4.174 -2.369 -9.281 1.00 0.00 H new ATOM 0 HE2 LYS A 64 2.477 -3.218 -10.631 1.00 0.00 H new ATOM 0 HE3 LYS A 64 1.619 -1.975 -9.741 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 1.128 -1.863 -12.097 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 1.941 -0.455 -11.607 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 2.772 -1.659 -12.469 1.00 0.00 H new ATOM 894 N PRO A 65 5.621 0.198 -5.584 1.00 0.00 N ATOM 895 CA PRO A 65 7.058 0.277 -5.305 1.00 0.00 C ATOM 896 C PRO A 65 7.888 -0.504 -6.317 1.00 0.00 C ATOM 897 O PRO A 65 7.350 -1.087 -7.258 1.00 0.00 O ATOM 898 CB PRO A 65 7.184 -0.349 -3.913 1.00 0.00 C ATOM 899 CG PRO A 65 6.009 -1.258 -3.799 1.00 0.00 C ATOM 900 CD PRO A 65 4.902 -0.605 -4.580 1.00 0.00 C ATOM 0 HA PRO A 65 7.429 1.300 -5.362 1.00 0.00 H new ATOM 0 HB2 PRO A 65 8.120 -0.897 -3.809 1.00 0.00 H new ATOM 0 HB3 PRO A 65 7.172 0.413 -3.134 1.00 0.00 H new ATOM 0 HG2 PRO A 65 6.239 -2.245 -4.200 1.00 0.00 H new ATOM 0 HG3 PRO A 65 5.722 -1.396 -2.757 1.00 0.00 H new ATOM 0 HD2 PRO A 65 4.250 -1.343 -5.047 1.00 0.00 H new ATOM 0 HD3 PRO A 65 4.273 0.017 -3.943 1.00 0.00 H new ATOM 908 N SER A 66 9.203 -0.511 -6.118 1.00 0.00 N ATOM 909 CA SER A 66 10.108 -1.218 -7.016 1.00 0.00 C ATOM 910 C SER A 66 11.366 -1.666 -6.277 1.00 0.00 C ATOM 911 O SER A 66 11.773 -1.051 -5.291 1.00 0.00 O ATOM 912 CB SER A 66 10.488 -0.325 -8.198 1.00 0.00 C ATOM 913 OG SER A 66 10.721 1.008 -7.776 1.00 0.00 O ATOM 0 H SER A 66 9.665 -0.035 -5.343 1.00 0.00 H new ATOM 0 HA SER A 66 9.592 -2.103 -7.389 1.00 0.00 H new ATOM 0 HB2 SER A 66 11.382 -0.718 -8.682 1.00 0.00 H new ATOM 0 HB3 SER A 66 9.690 -0.340 -8.941 1.00 0.00 H new ATOM 0 HG SER A 66 11.001 1.010 -6.837 1.00 0.00 H new ATOM 919 N CYS A 67 11.978 -2.741 -6.762 1.00 0.00 N ATOM 920 CA CYS A 67 13.189 -3.273 -6.149 1.00 0.00 C ATOM 921 C CYS A 67 14.315 -3.380 -7.174 1.00 0.00 C ATOM 922 O CYS A 67 14.188 -4.077 -8.180 1.00 0.00 O ATOM 923 CB CYS A 67 12.913 -4.647 -5.534 1.00 0.00 C ATOM 924 SG CYS A 67 11.223 -4.844 -4.883 1.00 0.00 S ATOM 0 H CYS A 67 11.655 -3.261 -7.578 1.00 0.00 H new ATOM 0 HA CYS A 67 13.501 -2.586 -5.362 1.00 0.00 H new ATOM 0 HB2 CYS A 67 13.092 -5.413 -6.288 1.00 0.00 H new ATOM 0 HB3 CYS A 67 13.624 -4.822 -4.727 1.00 0.00 H new ATOM 929 N SER A 68 15.416 -2.684 -6.910 1.00 0.00 N ATOM 930 CA SER A 68 16.563 -2.697 -7.810 1.00 0.00 C ATOM 931 C SER A 68 17.869 -2.758 -7.024 1.00 0.00 C ATOM 932 O SER A 68 17.888 -2.548 -5.812 1.00 0.00 O ATOM 933 CB SER A 68 16.550 -1.457 -8.705 1.00 0.00 C ATOM 934 OG SER A 68 17.778 -1.315 -9.397 1.00 0.00 O ATOM 0 H SER A 68 15.538 -2.104 -6.080 1.00 0.00 H new ATOM 0 HA SER A 68 16.493 -3.587 -8.435 1.00 0.00 H new ATOM 0 HB2 SER A 68 15.732 -1.530 -9.421 1.00 0.00 H new ATOM 0 HB3 SER A 68 16.365 -0.570 -8.100 1.00 0.00 H new ATOM 0 HG SER A 68 17.744 -0.516 -9.964 1.00 0.00 H new ATOM 940 N GLY A 69 18.962 -3.047 -7.725 1.00 0.00 N ATOM 941 CA GLY A 69 20.258 -3.131 -7.078 1.00 0.00 C ATOM 942 C GLY A 69 21.369 -2.547 -7.928 1.00 0.00 C ATOM 943 O GLY A 69 21.285 -2.507 -9.155 1.00 0.00 O ATOM 0 H GLY A 69 18.972 -3.224 -8.729 1.00 0.00 H new ATOM 0 HA2 GLY A 69 20.219 -2.605 -6.124 1.00 0.00 H new ATOM 0 HA3 GLY A 69 20.484 -4.174 -6.857 1.00 0.00 H new ATOM 947 N PRO A 70 22.440 -2.080 -7.269 1.00 0.00 N ATOM 948 CA PRO A 70 23.592 -1.485 -7.952 1.00 0.00 C ATOM 949 C PRO A 70 24.400 -2.518 -8.731 1.00 0.00 C ATOM 950 O PRO A 70 25.258 -3.200 -8.171 1.00 0.00 O ATOM 951 CB PRO A 70 24.426 -0.908 -6.806 1.00 0.00 C ATOM 952 CG PRO A 70 24.053 -1.726 -5.617 1.00 0.00 C ATOM 953 CD PRO A 70 22.608 -2.096 -5.806 1.00 0.00 C ATOM 0 HA PRO A 70 23.289 -0.744 -8.691 1.00 0.00 H new ATOM 0 HB2 PRO A 70 25.493 -0.980 -7.017 1.00 0.00 H new ATOM 0 HB3 PRO A 70 24.203 0.147 -6.646 1.00 0.00 H new ATOM 0 HG2 PRO A 70 24.678 -2.616 -5.544 1.00 0.00 H new ATOM 0 HG3 PRO A 70 24.194 -1.162 -4.695 1.00 0.00 H new ATOM 0 HD2 PRO A 70 22.386 -3.077 -5.387 1.00 0.00 H new ATOM 0 HD3 PRO A 70 21.944 -1.383 -5.317 1.00 0.00 H new ATOM 961 N SER A 71 24.120 -2.628 -10.026 1.00 0.00 N ATOM 962 CA SER A 71 24.819 -3.580 -10.881 1.00 0.00 C ATOM 963 C SER A 71 26.191 -3.046 -11.281 1.00 0.00 C ATOM 964 O SER A 71 26.436 -2.743 -12.448 1.00 0.00 O ATOM 965 CB SER A 71 23.991 -3.877 -12.132 1.00 0.00 C ATOM 966 OG SER A 71 23.604 -2.680 -12.784 1.00 0.00 O ATOM 0 H SER A 71 23.414 -2.070 -10.506 1.00 0.00 H new ATOM 0 HA SER A 71 24.958 -4.503 -10.318 1.00 0.00 H new ATOM 0 HB2 SER A 71 24.570 -4.497 -12.817 1.00 0.00 H new ATOM 0 HB3 SER A 71 23.104 -4.448 -11.858 1.00 0.00 H new ATOM 0 HG SER A 71 24.403 -2.176 -13.044 1.00 0.00 H new ATOM 972 N SER A 72 27.084 -2.933 -10.302 1.00 0.00 N ATOM 973 CA SER A 72 28.431 -2.432 -10.549 1.00 0.00 C ATOM 974 C SER A 72 29.417 -3.585 -10.712 1.00 0.00 C ATOM 975 O SER A 72 29.923 -3.834 -11.805 1.00 0.00 O ATOM 976 CB SER A 72 28.877 -1.522 -9.404 1.00 0.00 C ATOM 977 OG SER A 72 29.794 -0.542 -9.859 1.00 0.00 O ATOM 0 H SER A 72 26.898 -3.182 -9.330 1.00 0.00 H new ATOM 0 HA SER A 72 28.415 -1.857 -11.475 1.00 0.00 H new ATOM 0 HB2 SER A 72 28.008 -1.034 -8.963 1.00 0.00 H new ATOM 0 HB3 SER A 72 29.339 -2.120 -8.619 1.00 0.00 H new ATOM 0 HG SER A 72 30.063 0.028 -9.109 1.00 0.00 H new ATOM 983 N GLY A 73 29.686 -4.285 -9.614 1.00 0.00 N ATOM 984 CA GLY A 73 30.611 -5.403 -9.655 1.00 0.00 C ATOM 985 C GLY A 73 31.846 -5.165 -8.808 1.00 0.00 C ATOM 986 O GLY A 73 32.879 -5.802 -9.012 1.00 0.00 O ATOM 0 H GLY A 73 29.280 -4.098 -8.697 1.00 0.00 H new ATOM 0 HA2 GLY A 73 30.104 -6.303 -9.308 1.00 0.00 H new ATOM 0 HA3 GLY A 73 30.911 -5.584 -10.687 1.00 0.00 H new TER 990 GLY A 73