USER MOD reduce.3.24.130724 H: found=0, std=0, add=419, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 419 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 22 GLN : amide:sc= 0.431 K(o=1.5,f=-0.91) USER MOD Set 1.2: A 26 TYR OH : rot 108:sc= 1.11 USER MOD Set 2.1: A 1 THR N :NH3+ 143:sc= 0.977 (180deg=0.206) USER MOD Set 2.2: A 59 THR OG1 : rot -48:sc= 0.13 USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.0568 USER MOD Single : A 5 THR OG1 : rot -172:sc= 1.74 USER MOD Single : A 6 MET CE :methyl 180:sc= -0.191 (180deg=-0.191) USER MOD Single : A 9 ASN : amide:sc= -0.248 K(o=-0.25,f=-14!) USER MOD Single : A 13 GLN : amide:sc= 0.0414 X(o=0.041,f=0) USER MOD Single : A 16 LYS NZ :NH3+ -148:sc= 2.06 (180deg=-1!) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 140:sc= 0.978 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot -170:sc= 0.583 USER MOD Single : A 31 THR OG1 : rot 74:sc= 1.23 USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 THR OG1 : rot 50:sc= 0.782 USER MOD Single : A 44 THR OG1 : rot 97:sc= -0.0978 USER MOD Single : A 47 TYR OH : rot 24:sc= 0.023 USER MOD Single : A 51 LYS NZ :NH3+ 149:sc= 1.41 (180deg=-4.06!) USER MOD Single : A 52 LYS NZ :NH3+ -166:sc= -0.261! (180deg=-1.12!) USER MOD Single : A 53 TYR OH : rot 151:sc= 0.782 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 10.216 3.814 10.190 1.00 0.00 N ATOM 2 CA THR A 1 9.059 3.577 9.365 1.00 0.00 C ATOM 3 C THR A 1 9.027 4.778 8.442 1.00 0.00 C ATOM 4 O THR A 1 9.441 5.838 8.895 1.00 0.00 O ATOM 5 CB THR A 1 7.855 3.531 10.323 1.00 0.00 C ATOM 6 OG1 THR A 1 8.383 3.077 11.568 1.00 0.00 O ATOM 7 CG2 THR A 1 6.735 2.620 9.802 1.00 0.00 C ATOM 0 H1 THR A 1 10.023 3.491 11.160 1.00 0.00 H new ATOM 0 H2 THR A 1 11.029 3.291 9.806 1.00 0.00 H new ATOM 0 H3 THR A 1 10.432 4.831 10.201 1.00 0.00 H new ATOM 0 HA THR A 1 9.059 2.655 8.783 1.00 0.00 H new ATOM 0 HB THR A 1 7.386 4.510 10.422 1.00 0.00 H new ATOM 0 HG1 THR A 1 7.662 3.026 12.230 1.00 0.00 H new ATOM 0 HG21 THR A 1 5.907 2.619 10.511 1.00 0.00 H new ATOM 0 HG22 THR A 1 6.386 2.988 8.837 1.00 0.00 H new ATOM 0 HG23 THR A 1 7.115 1.605 9.687 1.00 0.00 H new ATOM 17 N ALA A 2 8.573 4.557 7.200 1.00 0.00 N ATOM 18 CA ALA A 2 8.507 5.544 6.127 1.00 0.00 C ATOM 19 C ALA A 2 8.551 4.735 4.830 1.00 0.00 C ATOM 20 O ALA A 2 9.452 3.926 4.633 1.00 0.00 O ATOM 21 CB ALA A 2 9.668 6.554 6.126 1.00 0.00 C ATOM 0 H ALA A 2 8.228 3.642 6.909 1.00 0.00 H new ATOM 0 HA ALA A 2 7.604 6.142 6.251 1.00 0.00 H new ATOM 0 HB1 ALA A 2 9.543 7.251 5.298 1.00 0.00 H new ATOM 0 HB2 ALA A 2 9.672 7.105 7.067 1.00 0.00 H new ATOM 0 HB3 ALA A 2 10.613 6.022 6.013 1.00 0.00 H new ATOM 27 N LEU A 3 7.502 4.979 4.018 1.00 0.00 N ATOM 28 CA LEU A 3 7.265 4.286 2.763 1.00 0.00 C ATOM 29 C LEU A 3 7.003 5.299 1.617 1.00 0.00 C ATOM 30 O LEU A 3 5.950 5.922 1.546 1.00 0.00 O ATOM 31 CB LEU A 3 6.106 3.262 2.911 1.00 0.00 C ATOM 32 CG LEU A 3 5.085 3.430 4.059 1.00 0.00 C ATOM 33 CD1 LEU A 3 5.572 2.889 5.405 1.00 0.00 C ATOM 34 CD2 LEU A 3 4.458 4.827 4.170 1.00 0.00 C ATOM 0 H LEU A 3 6.791 5.678 4.232 1.00 0.00 H new ATOM 0 HA LEU A 3 8.162 3.725 2.500 1.00 0.00 H new ATOM 0 HB2 LEU A 3 5.548 3.263 1.975 1.00 0.00 H new ATOM 0 HB3 LEU A 3 6.554 2.274 3.014 1.00 0.00 H new ATOM 0 HG LEU A 3 4.261 2.783 3.757 1.00 0.00 H new ATOM 0 HD11 LEU A 3 4.801 3.043 6.160 1.00 0.00 H new ATOM 0 HD12 LEU A 3 5.783 1.823 5.314 1.00 0.00 H new ATOM 0 HD13 LEU A 3 6.480 3.414 5.701 1.00 0.00 H new ATOM 0 HD21 LEU A 3 3.756 4.846 5.004 1.00 0.00 H new ATOM 0 HD22 LEU A 3 5.242 5.565 4.339 1.00 0.00 H new ATOM 0 HD23 LEU A 3 3.930 5.063 3.246 1.00 0.00 H new ATOM 46 N PHE A 4 8.010 5.396 0.718 1.00 0.00 N ATOM 47 CA PHE A 4 7.945 6.247 -0.476 1.00 0.00 C ATOM 48 C PHE A 4 7.269 5.411 -1.614 1.00 0.00 C ATOM 49 O PHE A 4 6.148 4.970 -1.395 1.00 0.00 O ATOM 50 CB PHE A 4 9.346 6.904 -0.673 1.00 0.00 C ATOM 51 CG PHE A 4 9.825 7.515 0.621 1.00 0.00 C ATOM 52 CD1 PHE A 4 9.312 8.737 1.048 1.00 0.00 C ATOM 53 CD2 PHE A 4 10.776 6.871 1.410 1.00 0.00 C ATOM 54 CE1 PHE A 4 9.739 9.305 2.241 1.00 0.00 C ATOM 55 CE2 PHE A 4 11.204 7.437 2.604 1.00 0.00 C ATOM 56 CZ PHE A 4 10.686 8.656 3.020 1.00 0.00 C ATOM 0 H PHE A 4 8.887 4.883 0.807 1.00 0.00 H new ATOM 0 HA PHE A 4 7.299 7.123 -0.426 1.00 0.00 H new ATOM 0 HB2 PHE A 4 10.061 6.156 -1.016 1.00 0.00 H new ATOM 0 HB3 PHE A 4 9.290 7.670 -1.446 1.00 0.00 H new ATOM 0 HD1 PHE A 4 8.575 9.248 0.446 1.00 0.00 H new ATOM 0 HD2 PHE A 4 11.184 5.923 1.090 1.00 0.00 H new ATOM 0 HE1 PHE A 4 9.334 10.253 2.563 1.00 0.00 H new ATOM 0 HE2 PHE A 4 11.940 6.929 3.209 1.00 0.00 H new ATOM 0 HZ PHE A 4 11.019 9.098 3.947 1.00 0.00 H new ATOM 66 N THR A 5 7.912 5.177 -2.791 1.00 0.00 N ATOM 67 CA THR A 5 7.294 4.379 -3.856 1.00 0.00 C ATOM 68 C THR A 5 8.171 3.155 -4.180 1.00 0.00 C ATOM 69 O THR A 5 8.082 2.114 -3.548 1.00 0.00 O ATOM 70 CB THR A 5 6.995 5.267 -5.086 1.00 0.00 C ATOM 71 OG1 THR A 5 8.187 5.969 -5.444 1.00 0.00 O ATOM 72 CG2 THR A 5 5.832 6.221 -4.779 1.00 0.00 C ATOM 0 H THR A 5 8.843 5.529 -3.013 1.00 0.00 H new ATOM 0 HA THR A 5 6.334 3.989 -3.519 1.00 0.00 H new ATOM 0 HB THR A 5 6.688 4.654 -5.934 1.00 0.00 H new ATOM 0 HG1 THR A 5 7.984 6.623 -6.145 1.00 0.00 H new ATOM 0 HG21 THR A 5 5.630 6.841 -5.652 1.00 0.00 H new ATOM 0 HG22 THR A 5 4.942 5.642 -4.532 1.00 0.00 H new ATOM 0 HG23 THR A 5 6.097 6.858 -3.935 1.00 0.00 H new ATOM 80 N MET A 6 9.005 3.361 -5.212 1.00 0.00 N ATOM 81 CA MET A 6 9.925 2.369 -5.762 1.00 0.00 C ATOM 82 C MET A 6 9.153 1.260 -6.497 1.00 0.00 C ATOM 83 O MET A 6 8.120 0.795 -6.034 1.00 0.00 O ATOM 84 CB MET A 6 10.830 1.725 -4.687 1.00 0.00 C ATOM 85 CG MET A 6 11.403 2.709 -3.660 1.00 0.00 C ATOM 86 SD MET A 6 12.780 1.987 -2.748 1.00 0.00 S ATOM 87 CE MET A 6 11.844 1.158 -1.453 1.00 0.00 C ATOM 0 H MET A 6 9.054 4.256 -5.699 1.00 0.00 H new ATOM 0 HA MET A 6 10.567 2.907 -6.460 1.00 0.00 H new ATOM 0 HB2 MET A 6 10.258 0.962 -4.159 1.00 0.00 H new ATOM 0 HB3 MET A 6 11.656 1.217 -5.184 1.00 0.00 H new ATOM 0 HG2 MET A 6 11.737 3.614 -4.168 1.00 0.00 H new ATOM 0 HG3 MET A 6 10.619 3.006 -2.963 1.00 0.00 H new ATOM 0 HE1 MET A 6 12.531 0.646 -0.778 1.00 0.00 H new ATOM 0 HE2 MET A 6 11.267 1.894 -0.894 1.00 0.00 H new ATOM 0 HE3 MET A 6 11.167 0.431 -1.902 1.00 0.00 H new ATOM 97 N GLY A 7 9.731 0.849 -7.647 1.00 0.00 N ATOM 98 CA GLY A 7 9.215 -0.274 -8.434 1.00 0.00 C ATOM 99 C GLY A 7 7.892 -0.014 -9.185 1.00 0.00 C ATOM 100 O GLY A 7 7.827 -0.086 -10.404 1.00 0.00 O ATOM 0 H GLY A 7 10.561 1.287 -8.046 1.00 0.00 H new ATOM 0 HA2 GLY A 7 9.974 -0.563 -9.162 1.00 0.00 H new ATOM 0 HA3 GLY A 7 9.072 -1.125 -7.768 1.00 0.00 H new ATOM 104 N GLY A 8 6.861 0.256 -8.366 1.00 0.00 N ATOM 105 CA GLY A 8 5.487 0.496 -8.790 1.00 0.00 C ATOM 106 C GLY A 8 5.323 1.742 -9.694 1.00 0.00 C ATOM 107 O GLY A 8 6.277 2.200 -10.307 1.00 0.00 O ATOM 0 H GLY A 8 6.975 0.313 -7.354 1.00 0.00 H new ATOM 0 HA2 GLY A 8 5.123 -0.381 -9.326 1.00 0.00 H new ATOM 0 HA3 GLY A 8 4.859 0.614 -7.907 1.00 0.00 H new ATOM 111 N ASN A 9 4.064 2.238 -9.809 1.00 0.00 N ATOM 112 CA ASN A 9 3.779 3.282 -10.801 1.00 0.00 C ATOM 113 C ASN A 9 3.292 4.597 -10.172 1.00 0.00 C ATOM 114 O ASN A 9 2.910 5.514 -10.886 1.00 0.00 O ATOM 115 CB ASN A 9 2.742 2.733 -11.815 1.00 0.00 C ATOM 116 CG ASN A 9 1.344 2.533 -11.198 1.00 0.00 C ATOM 117 OD1 ASN A 9 1.098 2.932 -10.074 1.00 0.00 O ATOM 118 ND2 ASN A 9 0.414 1.988 -11.991 1.00 0.00 N ATOM 0 H ASN A 9 3.266 1.941 -9.248 1.00 0.00 H new ATOM 0 HA ASN A 9 4.711 3.529 -11.309 1.00 0.00 H new ATOM 0 HB2 ASN A 9 2.666 3.421 -12.657 1.00 0.00 H new ATOM 0 HB3 ASN A 9 3.098 1.782 -12.211 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -0.546 1.893 -11.660 1.00 0.00 H new ATOM 0 HD22 ASN A 9 0.665 1.667 -12.926 1.00 0.00 H new ATOM 125 N ALA A 10 3.314 4.671 -8.829 1.00 0.00 N ATOM 126 CA ALA A 10 2.811 5.857 -8.130 1.00 0.00 C ATOM 127 C ALA A 10 3.844 6.988 -8.021 1.00 0.00 C ATOM 128 O ALA A 10 3.747 7.830 -7.136 1.00 0.00 O ATOM 129 CB ALA A 10 2.378 5.464 -6.719 1.00 0.00 C ATOM 0 H ALA A 10 3.669 3.935 -8.219 1.00 0.00 H new ATOM 0 HA ALA A 10 1.976 6.233 -8.721 1.00 0.00 H new ATOM 0 HB1 ALA A 10 2.003 6.343 -6.195 1.00 0.00 H new ATOM 0 HB2 ALA A 10 1.591 4.712 -6.776 1.00 0.00 H new ATOM 0 HB3 ALA A 10 3.231 5.055 -6.177 1.00 0.00 H new ATOM 135 N GLU A 11 4.823 6.931 -8.944 1.00 0.00 N ATOM 136 CA GLU A 11 5.933 7.859 -9.096 1.00 0.00 C ATOM 137 C GLU A 11 6.486 8.422 -7.746 1.00 0.00 C ATOM 138 O GLU A 11 7.512 7.921 -7.289 1.00 0.00 O ATOM 139 CB GLU A 11 5.695 8.793 -10.315 1.00 0.00 C ATOM 140 CG GLU A 11 4.403 9.643 -10.259 1.00 0.00 C ATOM 141 CD GLU A 11 3.128 8.847 -10.630 1.00 0.00 C ATOM 142 OE1 GLU A 11 3.047 8.311 -11.733 1.00 0.00 O ATOM 143 OE2 GLU A 11 2.203 8.748 -9.820 1.00 0.00 O ATOM 0 H GLU A 11 4.851 6.186 -9.640 1.00 0.00 H new ATOM 0 HA GLU A 11 6.842 7.336 -9.392 1.00 0.00 H new ATOM 0 HB2 GLU A 11 6.548 9.465 -10.408 1.00 0.00 H new ATOM 0 HB3 GLU A 11 5.670 8.184 -11.218 1.00 0.00 H new ATOM 0 HG2 GLU A 11 4.288 10.051 -9.255 1.00 0.00 H new ATOM 0 HG3 GLU A 11 4.504 10.490 -10.938 1.00 0.00 H new ATOM 150 N GLY A 12 5.816 9.430 -7.119 1.00 0.00 N ATOM 151 CA GLY A 12 6.336 9.971 -5.841 1.00 0.00 C ATOM 152 C GLY A 12 5.311 10.045 -4.680 1.00 0.00 C ATOM 153 O GLY A 12 5.623 10.646 -3.660 1.00 0.00 O ATOM 0 H GLY A 12 4.958 9.863 -7.460 1.00 0.00 H new ATOM 0 HA2 GLY A 12 7.177 9.355 -5.521 1.00 0.00 H new ATOM 0 HA3 GLY A 12 6.726 10.973 -6.023 1.00 0.00 H new ATOM 157 N GLN A 13 4.097 9.457 -4.810 1.00 0.00 N ATOM 158 CA GLN A 13 3.188 9.489 -3.670 1.00 0.00 C ATOM 159 C GLN A 13 3.673 8.420 -2.667 1.00 0.00 C ATOM 160 O GLN A 13 3.876 7.279 -3.053 1.00 0.00 O ATOM 161 CB GLN A 13 1.774 9.098 -4.109 1.00 0.00 C ATOM 162 CG GLN A 13 1.043 10.132 -4.986 1.00 0.00 C ATOM 163 CD GLN A 13 0.099 11.011 -4.150 1.00 0.00 C ATOM 164 OE1 GLN A 13 0.331 12.195 -3.955 1.00 0.00 O ATOM 165 NE2 GLN A 13 -0.979 10.369 -3.668 1.00 0.00 N ATOM 0 H GLN A 13 3.751 8.985 -5.645 1.00 0.00 H new ATOM 0 HA GLN A 13 3.174 10.490 -3.238 1.00 0.00 H new ATOM 0 HB2 GLN A 13 1.829 8.157 -4.657 1.00 0.00 H new ATOM 0 HB3 GLN A 13 1.174 8.914 -3.218 1.00 0.00 H new ATOM 0 HG2 GLN A 13 1.774 10.761 -5.494 1.00 0.00 H new ATOM 0 HG3 GLN A 13 0.473 9.617 -5.759 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -1.114 9.378 -3.868 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -1.662 10.873 -3.102 1.00 0.00 H new ATOM 174 N PRO A 14 3.825 8.788 -1.374 1.00 0.00 N ATOM 175 CA PRO A 14 4.190 7.810 -0.354 1.00 0.00 C ATOM 176 C PRO A 14 3.014 6.839 -0.179 1.00 0.00 C ATOM 177 O PRO A 14 1.873 7.219 -0.422 1.00 0.00 O ATOM 178 CB PRO A 14 4.433 8.660 0.899 1.00 0.00 C ATOM 179 CG PRO A 14 3.602 9.934 0.689 1.00 0.00 C ATOM 180 CD PRO A 14 3.532 10.111 -0.831 1.00 0.00 C ATOM 0 HA PRO A 14 5.066 7.206 -0.591 1.00 0.00 H new ATOM 0 HB2 PRO A 14 4.122 8.131 1.800 1.00 0.00 H new ATOM 0 HB3 PRO A 14 5.491 8.895 1.016 1.00 0.00 H new ATOM 0 HG2 PRO A 14 2.607 9.832 1.121 1.00 0.00 H new ATOM 0 HG3 PRO A 14 4.071 10.795 1.166 1.00 0.00 H new ATOM 0 HD2 PRO A 14 2.547 10.458 -1.144 1.00 0.00 H new ATOM 0 HD3 PRO A 14 4.255 10.850 -1.177 1.00 0.00 H new ATOM 188 N CYS A 15 3.329 5.585 0.228 1.00 0.00 N ATOM 189 CA CYS A 15 2.251 4.604 0.423 1.00 0.00 C ATOM 190 C CYS A 15 1.123 5.218 1.264 1.00 0.00 C ATOM 191 O CYS A 15 1.367 5.939 2.226 1.00 0.00 O ATOM 192 CB CYS A 15 2.699 3.398 1.250 1.00 0.00 C ATOM 193 SG CYS A 15 3.751 2.191 0.419 1.00 0.00 S ATOM 0 H CYS A 15 4.273 5.247 0.418 1.00 0.00 H new ATOM 0 HA CYS A 15 1.945 4.311 -0.581 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.231 3.766 2.127 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.809 2.883 1.610 1.00 0.00 H new ATOM 198 N LYS A 16 -0.108 4.896 0.830 1.00 0.00 N ATOM 199 CA LYS A 16 -1.272 5.451 1.490 1.00 0.00 C ATOM 200 C LYS A 16 -2.028 4.323 2.166 1.00 0.00 C ATOM 201 O LYS A 16 -2.310 3.284 1.587 1.00 0.00 O ATOM 202 CB LYS A 16 -2.167 6.120 0.441 1.00 0.00 C ATOM 203 CG LYS A 16 -3.232 7.083 1.029 1.00 0.00 C ATOM 204 CD LYS A 16 -2.581 8.263 1.770 1.00 0.00 C ATOM 205 CE LYS A 16 -2.565 8.192 3.305 1.00 0.00 C ATOM 206 NZ LYS A 16 -3.894 7.994 3.886 1.00 0.00 N ATOM 0 H LYS A 16 -0.307 4.272 0.048 1.00 0.00 H new ATOM 0 HA LYS A 16 -0.973 6.190 2.233 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -1.538 6.675 -0.255 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -2.673 5.345 -0.135 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -3.864 7.461 0.226 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -3.880 6.536 1.714 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -1.552 8.356 1.423 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -3.100 9.176 1.477 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -1.913 7.376 3.618 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -2.136 9.113 3.701 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -3.943 8.468 4.810 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -4.614 8.396 3.252 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -4.071 6.977 4.009 1.00 0.00 H new ATOM 220 N PHE A 17 -2.317 4.616 3.437 1.00 0.00 N ATOM 221 CA PHE A 17 -3.044 3.697 4.291 1.00 0.00 C ATOM 222 C PHE A 17 -4.213 4.515 4.856 1.00 0.00 C ATOM 223 O PHE A 17 -4.084 5.734 4.984 1.00 0.00 O ATOM 224 CB PHE A 17 -2.105 3.219 5.422 1.00 0.00 C ATOM 225 CG PHE A 17 -0.843 2.559 4.920 1.00 0.00 C ATOM 226 CD1 PHE A 17 -0.884 1.542 3.973 1.00 0.00 C ATOM 227 CD2 PHE A 17 0.399 2.954 5.406 1.00 0.00 C ATOM 228 CE1 PHE A 17 0.279 0.944 3.515 1.00 0.00 C ATOM 229 CE2 PHE A 17 1.563 2.351 4.958 1.00 0.00 C ATOM 230 CZ PHE A 17 1.511 1.344 4.009 1.00 0.00 C ATOM 0 H PHE A 17 -2.053 5.490 3.891 1.00 0.00 H new ATOM 0 HA PHE A 17 -3.402 2.812 3.764 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -1.836 4.072 6.045 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -2.644 2.517 6.058 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -1.838 1.213 3.588 1.00 0.00 H new ATOM 0 HD2 PHE A 17 0.457 3.742 6.143 1.00 0.00 H new ATOM 0 HE1 PHE A 17 0.226 0.163 2.770 1.00 0.00 H new ATOM 0 HE2 PHE A 17 2.517 2.668 5.352 1.00 0.00 H new ATOM 0 HZ PHE A 17 2.419 0.876 3.658 1.00 0.00 H new ATOM 240 N PRO A 18 -5.352 3.845 5.169 1.00 0.00 N ATOM 241 CA PRO A 18 -5.717 2.515 4.677 1.00 0.00 C ATOM 242 C PRO A 18 -6.153 2.665 3.204 1.00 0.00 C ATOM 243 O PRO A 18 -6.873 3.600 2.879 1.00 0.00 O ATOM 244 CB PRO A 18 -6.924 2.125 5.542 1.00 0.00 C ATOM 245 CG PRO A 18 -7.563 3.461 5.938 1.00 0.00 C ATOM 246 CD PRO A 18 -6.398 4.457 5.985 1.00 0.00 C ATOM 0 HA PRO A 18 -4.915 1.779 4.731 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -7.624 1.500 4.987 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -6.616 1.557 6.420 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -8.317 3.769 5.213 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -8.061 3.390 6.905 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -6.692 5.429 5.588 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -6.058 4.620 7.008 1.00 0.00 H new ATOM 254 N PHE A 19 -5.689 1.740 2.338 1.00 0.00 N ATOM 255 CA PHE A 19 -6.101 1.790 0.932 1.00 0.00 C ATOM 256 C PHE A 19 -7.120 0.657 0.734 1.00 0.00 C ATOM 257 O PHE A 19 -6.960 -0.440 1.256 1.00 0.00 O ATOM 258 CB PHE A 19 -4.947 1.701 -0.093 1.00 0.00 C ATOM 259 CG PHE A 19 -4.112 0.393 0.000 1.00 0.00 C ATOM 260 CD1 PHE A 19 -3.096 0.243 0.975 1.00 0.00 C ATOM 261 CD2 PHE A 19 -4.300 -0.694 -0.888 1.00 0.00 C ATOM 262 CE1 PHE A 19 -2.246 -0.891 0.975 1.00 0.00 C ATOM 263 CE2 PHE A 19 -3.470 -1.805 -0.861 1.00 0.00 C ATOM 264 CZ PHE A 19 -2.430 -1.894 0.043 1.00 0.00 C ATOM 0 H PHE A 19 -5.054 0.980 2.580 1.00 0.00 H new ATOM 0 HA PHE A 19 -6.532 2.771 0.734 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -5.361 1.784 -1.098 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -4.283 2.554 0.049 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -2.967 1.004 1.730 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -5.109 -0.657 -1.603 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -1.454 -0.971 1.704 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -3.640 -2.613 -1.558 1.00 0.00 H new ATOM 0 HZ PHE A 19 -1.764 -2.744 0.022 1.00 0.00 H new ATOM 274 N ARG A 20 -8.190 0.992 -0.010 1.00 0.00 N ATOM 275 CA ARG A 20 -9.284 0.059 -0.255 1.00 0.00 C ATOM 276 C ARG A 20 -9.066 -0.624 -1.617 1.00 0.00 C ATOM 277 O ARG A 20 -8.907 0.033 -2.637 1.00 0.00 O ATOM 278 CB ARG A 20 -10.601 0.870 -0.229 1.00 0.00 C ATOM 279 CG ARG A 20 -11.888 0.135 -0.644 1.00 0.00 C ATOM 280 CD ARG A 20 -12.380 -0.934 0.377 1.00 0.00 C ATOM 281 NE ARG A 20 -12.183 -0.488 1.779 1.00 0.00 N ATOM 282 CZ ARG A 20 -12.953 0.474 2.335 1.00 0.00 C ATOM 283 NH1 ARG A 20 -13.906 1.073 1.627 1.00 0.00 N ATOM 284 NH2 ARG A 20 -12.739 0.812 3.602 1.00 0.00 N ATOM 0 H ARG A 20 -8.312 1.905 -0.448 1.00 0.00 H new ATOM 0 HA ARG A 20 -9.328 -0.722 0.504 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -10.742 1.253 0.782 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -10.479 1.733 -0.883 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -12.680 0.870 -0.791 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -11.720 -0.350 -1.606 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -13.437 -1.141 0.206 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -11.842 -1.868 0.213 1.00 0.00 H new ATOM 0 HE ARG A 20 -11.447 -0.919 2.338 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -14.062 0.808 0.654 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -14.481 1.798 2.056 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -12.005 0.348 4.137 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -13.309 1.536 4.040 1.00 0.00 H new ATOM 298 N PHE A 21 -9.073 -1.966 -1.577 1.00 0.00 N ATOM 299 CA PHE A 21 -8.900 -2.774 -2.783 1.00 0.00 C ATOM 300 C PHE A 21 -9.774 -4.019 -2.564 1.00 0.00 C ATOM 301 O PHE A 21 -9.944 -4.471 -1.446 1.00 0.00 O ATOM 302 CB PHE A 21 -7.399 -3.084 -2.930 1.00 0.00 C ATOM 303 CG PHE A 21 -7.096 -4.206 -3.883 1.00 0.00 C ATOM 304 CD1 PHE A 21 -7.548 -4.171 -5.190 1.00 0.00 C ATOM 305 CD2 PHE A 21 -6.347 -5.294 -3.463 1.00 0.00 C ATOM 306 CE1 PHE A 21 -7.225 -5.177 -6.090 1.00 0.00 C ATOM 307 CE2 PHE A 21 -6.016 -6.309 -4.353 1.00 0.00 C ATOM 308 CZ PHE A 21 -6.446 -6.247 -5.672 1.00 0.00 C ATOM 0 H PHE A 21 -9.197 -2.508 -0.722 1.00 0.00 H new ATOM 0 HA PHE A 21 -9.206 -2.287 -3.709 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -6.884 -2.185 -3.269 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -6.993 -3.334 -1.950 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -8.164 -3.346 -5.516 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -6.018 -5.354 -2.436 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -7.578 -5.128 -7.110 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -5.423 -7.147 -4.018 1.00 0.00 H new ATOM 0 HZ PHE A 21 -6.176 -7.027 -6.369 1.00 0.00 H new ATOM 318 N GLN A 22 -10.377 -4.526 -3.646 1.00 0.00 N ATOM 319 CA GLN A 22 -11.270 -5.687 -3.567 1.00 0.00 C ATOM 320 C GLN A 22 -12.511 -5.471 -2.648 1.00 0.00 C ATOM 321 O GLN A 22 -13.257 -6.408 -2.399 1.00 0.00 O ATOM 322 CB GLN A 22 -10.577 -6.984 -3.047 1.00 0.00 C ATOM 323 CG GLN A 22 -9.287 -7.458 -3.752 1.00 0.00 C ATOM 324 CD GLN A 22 -8.518 -8.461 -2.871 1.00 0.00 C ATOM 325 OE1 GLN A 22 -7.328 -8.330 -2.617 1.00 0.00 O ATOM 326 NE2 GLN A 22 -9.264 -9.470 -2.409 1.00 0.00 N ATOM 0 H GLN A 22 -10.262 -4.150 -4.587 1.00 0.00 H new ATOM 0 HA GLN A 22 -11.578 -5.805 -4.606 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -10.345 -6.837 -1.992 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -11.304 -7.795 -3.103 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -9.538 -7.923 -4.705 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -8.652 -6.600 -3.973 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -10.252 -9.527 -2.654 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -8.845 -10.182 -1.811 1.00 0.00 H new ATOM 335 N GLY A 23 -12.682 -4.240 -2.120 1.00 0.00 N ATOM 336 CA GLY A 23 -13.756 -3.992 -1.155 1.00 0.00 C ATOM 337 C GLY A 23 -13.280 -4.187 0.306 1.00 0.00 C ATOM 338 O GLY A 23 -14.041 -4.022 1.249 1.00 0.00 O ATOM 0 H GLY A 23 -12.105 -3.429 -2.342 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -14.130 -2.976 -1.282 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -14.588 -4.666 -1.358 1.00 0.00 H new ATOM 342 N THR A 24 -11.980 -4.509 0.440 1.00 0.00 N ATOM 343 CA THR A 24 -11.302 -4.720 1.711 1.00 0.00 C ATOM 344 C THR A 24 -10.300 -3.567 1.916 1.00 0.00 C ATOM 345 O THR A 24 -9.815 -2.978 0.961 1.00 0.00 O ATOM 346 CB THR A 24 -10.580 -6.080 1.602 1.00 0.00 C ATOM 347 OG1 THR A 24 -11.460 -7.065 1.097 1.00 0.00 O ATOM 348 CG2 THR A 24 -9.952 -6.553 2.921 1.00 0.00 C ATOM 0 H THR A 24 -11.363 -4.631 -0.363 1.00 0.00 H new ATOM 0 HA THR A 24 -11.985 -4.733 2.560 1.00 0.00 H new ATOM 0 HB THR A 24 -9.754 -5.930 0.907 1.00 0.00 H new ATOM 0 HG1 THR A 24 -10.989 -7.922 1.031 1.00 0.00 H new ATOM 0 HG21 THR A 24 -9.463 -7.515 2.767 1.00 0.00 H new ATOM 0 HG22 THR A 24 -9.217 -5.822 3.257 1.00 0.00 H new ATOM 0 HG23 THR A 24 -10.730 -6.659 3.677 1.00 0.00 H new ATOM 356 N SER A 25 -10.041 -3.243 3.200 1.00 0.00 N ATOM 357 CA SER A 25 -9.121 -2.159 3.525 1.00 0.00 C ATOM 358 C SER A 25 -7.798 -2.766 4.010 1.00 0.00 C ATOM 359 O SER A 25 -7.789 -3.691 4.810 1.00 0.00 O ATOM 360 CB SER A 25 -9.767 -1.281 4.601 1.00 0.00 C ATOM 361 OG SER A 25 -11.152 -1.098 4.334 1.00 0.00 O ATOM 0 H SER A 25 -10.452 -3.712 4.007 1.00 0.00 H new ATOM 0 HA SER A 25 -8.912 -1.539 2.653 1.00 0.00 H new ATOM 0 HB2 SER A 25 -9.638 -1.742 5.580 1.00 0.00 H new ATOM 0 HB3 SER A 25 -9.267 -0.313 4.636 1.00 0.00 H new ATOM 0 HG SER A 25 -11.656 -1.143 5.173 1.00 0.00 H new ATOM 367 N TYR A 26 -6.707 -2.203 3.464 1.00 0.00 N ATOM 368 CA TYR A 26 -5.352 -2.658 3.739 1.00 0.00 C ATOM 369 C TYR A 26 -4.578 -1.483 4.349 1.00 0.00 C ATOM 370 O TYR A 26 -4.676 -0.364 3.865 1.00 0.00 O ATOM 371 CB TYR A 26 -4.703 -3.037 2.403 1.00 0.00 C ATOM 372 CG TYR A 26 -5.459 -4.102 1.655 1.00 0.00 C ATOM 373 CD1 TYR A 26 -6.524 -3.766 0.827 1.00 0.00 C ATOM 374 CD2 TYR A 26 -5.108 -5.443 1.769 1.00 0.00 C ATOM 375 CE1 TYR A 26 -7.216 -4.755 0.157 1.00 0.00 C ATOM 376 CE2 TYR A 26 -5.812 -6.427 1.084 1.00 0.00 C ATOM 377 CZ TYR A 26 -6.885 -6.084 0.289 1.00 0.00 C ATOM 378 OH TYR A 26 -7.640 -7.038 -0.357 1.00 0.00 O ATOM 0 H TYR A 26 -6.751 -1.416 2.817 1.00 0.00 H new ATOM 0 HA TYR A 26 -5.349 -3.510 4.418 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -4.628 -2.147 1.778 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -3.686 -3.384 2.586 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -6.810 -2.731 0.708 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -4.277 -5.724 2.399 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -8.038 -4.479 -0.487 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -5.518 -7.462 1.175 1.00 0.00 H new ATOM 0 HH TYR A 26 -7.129 -7.406 -1.108 1.00 0.00 H new ATOM 388 N ASP A 27 -3.824 -1.788 5.423 1.00 0.00 N ATOM 389 CA ASP A 27 -3.069 -0.754 6.138 1.00 0.00 C ATOM 390 C ASP A 27 -1.563 -1.105 6.166 1.00 0.00 C ATOM 391 O ASP A 27 -0.827 -0.756 7.078 1.00 0.00 O ATOM 392 CB ASP A 27 -3.677 -0.636 7.553 1.00 0.00 C ATOM 393 CG ASP A 27 -3.593 0.796 8.105 1.00 0.00 C ATOM 394 OD1 ASP A 27 -4.303 1.659 7.590 1.00 0.00 O ATOM 395 OD2 ASP A 27 -2.839 1.033 9.045 1.00 0.00 O ATOM 0 H ASP A 27 -3.725 -2.728 5.806 1.00 0.00 H new ATOM 0 HA ASP A 27 -3.143 0.210 5.635 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -4.720 -0.952 7.526 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -3.156 -1.315 8.228 1.00 0.00 H new ATOM 400 N SER A 28 -1.143 -1.841 5.118 1.00 0.00 N ATOM 401 CA SER A 28 0.245 -2.281 5.037 1.00 0.00 C ATOM 402 C SER A 28 0.473 -2.808 3.610 1.00 0.00 C ATOM 403 O SER A 28 -0.478 -2.977 2.854 1.00 0.00 O ATOM 404 CB SER A 28 0.470 -3.386 6.098 1.00 0.00 C ATOM 405 OG SER A 28 -0.500 -4.408 5.894 1.00 0.00 O ATOM 0 H SER A 28 -1.735 -2.132 4.340 1.00 0.00 H new ATOM 0 HA SER A 28 0.949 -1.474 5.237 1.00 0.00 H new ATOM 0 HB2 SER A 28 1.476 -3.796 6.012 1.00 0.00 H new ATOM 0 HB3 SER A 28 0.379 -2.972 7.102 1.00 0.00 H new ATOM 0 HG SER A 28 -0.371 -5.118 6.557 1.00 0.00 H new ATOM 411 N CYS A 29 1.760 -3.060 3.277 1.00 0.00 N ATOM 412 CA CYS A 29 2.060 -3.618 1.955 1.00 0.00 C ATOM 413 C CYS A 29 1.344 -4.989 1.787 1.00 0.00 C ATOM 414 O CYS A 29 1.513 -5.862 2.639 1.00 0.00 O ATOM 415 CB CYS A 29 3.550 -3.933 1.839 1.00 0.00 C ATOM 416 SG CYS A 29 4.686 -2.550 2.072 1.00 0.00 S ATOM 0 H CYS A 29 2.567 -2.893 3.878 1.00 0.00 H new ATOM 0 HA CYS A 29 1.739 -2.887 1.213 1.00 0.00 H new ATOM 0 HB2 CYS A 29 3.794 -4.702 2.572 1.00 0.00 H new ATOM 0 HB3 CYS A 29 3.732 -4.362 0.854 1.00 0.00 H new ATOM 421 N THR A 30 0.577 -5.167 0.687 1.00 0.00 N ATOM 422 CA THR A 30 -0.111 -6.438 0.466 1.00 0.00 C ATOM 423 C THR A 30 0.470 -7.165 -0.762 1.00 0.00 C ATOM 424 O THR A 30 1.310 -6.636 -1.475 1.00 0.00 O ATOM 425 CB THR A 30 -1.634 -6.269 0.410 1.00 0.00 C ATOM 426 OG1 THR A 30 -2.067 -7.596 0.618 1.00 0.00 O ATOM 427 CG2 THR A 30 -2.140 -5.658 -0.914 1.00 0.00 C ATOM 0 H THR A 30 0.428 -4.463 -0.036 1.00 0.00 H new ATOM 0 HA THR A 30 0.073 -7.079 1.328 1.00 0.00 H new ATOM 0 HB THR A 30 -2.023 -5.559 1.140 1.00 0.00 H new ATOM 0 HG1 THR A 30 -3.031 -7.656 0.450 1.00 0.00 H new ATOM 0 HG21 THR A 30 -3.226 -5.568 -0.882 1.00 0.00 H new ATOM 0 HG22 THR A 30 -1.698 -4.671 -1.052 1.00 0.00 H new ATOM 0 HG23 THR A 30 -1.854 -6.303 -1.745 1.00 0.00 H new ATOM 435 N THR A 31 -0.008 -8.414 -0.933 1.00 0.00 N ATOM 436 CA THR A 31 0.434 -9.303 -2.013 1.00 0.00 C ATOM 437 C THR A 31 -0.620 -9.400 -3.132 1.00 0.00 C ATOM 438 O THR A 31 -0.325 -9.401 -4.322 1.00 0.00 O ATOM 439 CB THR A 31 0.699 -10.721 -1.438 1.00 0.00 C ATOM 440 OG1 THR A 31 0.466 -10.753 -0.028 1.00 0.00 O ATOM 441 CG2 THR A 31 2.129 -11.191 -1.743 1.00 0.00 C ATOM 0 H THR A 31 -0.712 -8.830 -0.323 1.00 0.00 H new ATOM 0 HA THR A 31 1.348 -8.888 -2.439 1.00 0.00 H new ATOM 0 HB THR A 31 0.002 -11.403 -1.925 1.00 0.00 H new ATOM 0 HG1 THR A 31 -0.498 -10.729 0.145 1.00 0.00 H new ATOM 0 HG21 THR A 31 2.281 -12.187 -1.327 1.00 0.00 H new ATOM 0 HG22 THR A 31 2.279 -11.222 -2.822 1.00 0.00 H new ATOM 0 HG23 THR A 31 2.843 -10.498 -1.297 1.00 0.00 H new ATOM 449 N GLU A 32 -1.865 -9.528 -2.652 1.00 0.00 N ATOM 450 CA GLU A 32 -3.032 -9.771 -3.479 1.00 0.00 C ATOM 451 C GLU A 32 -3.079 -8.774 -4.645 1.00 0.00 C ATOM 452 O GLU A 32 -3.040 -7.566 -4.457 1.00 0.00 O ATOM 453 CB GLU A 32 -4.295 -9.685 -2.602 1.00 0.00 C ATOM 454 CG GLU A 32 -4.286 -10.664 -1.406 1.00 0.00 C ATOM 455 CD GLU A 32 -3.511 -10.116 -0.194 1.00 0.00 C ATOM 456 OE1 GLU A 32 -4.075 -9.302 0.533 1.00 0.00 O ATOM 457 OE2 GLU A 32 -2.344 -10.480 -0.009 1.00 0.00 O ATOM 0 H GLU A 32 -2.082 -9.463 -1.658 1.00 0.00 H new ATOM 0 HA GLU A 32 -2.979 -10.769 -3.913 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -4.398 -8.667 -2.227 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -5.170 -9.887 -3.219 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -5.313 -10.877 -1.109 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -3.842 -11.609 -1.719 1.00 0.00 H new ATOM 464 N GLY A 33 -3.114 -9.368 -5.852 1.00 0.00 N ATOM 465 CA GLY A 33 -3.091 -8.589 -7.085 1.00 0.00 C ATOM 466 C GLY A 33 -1.829 -8.901 -7.900 1.00 0.00 C ATOM 467 O GLY A 33 -1.792 -8.683 -9.104 1.00 0.00 O ATOM 0 H GLY A 33 -3.158 -10.378 -5.990 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -3.978 -8.812 -7.679 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -3.124 -7.525 -6.850 1.00 0.00 H new ATOM 471 N ARG A 34 -0.806 -9.429 -7.195 1.00 0.00 N ATOM 472 CA ARG A 34 0.446 -9.777 -7.890 1.00 0.00 C ATOM 473 C ARG A 34 0.706 -11.272 -7.696 1.00 0.00 C ATOM 474 O ARG A 34 0.332 -11.865 -6.693 1.00 0.00 O ATOM 475 CB ARG A 34 1.608 -8.988 -7.276 1.00 0.00 C ATOM 476 CG ARG A 34 1.435 -7.472 -7.446 1.00 0.00 C ATOM 477 CD ARG A 34 2.773 -6.736 -7.254 1.00 0.00 C ATOM 478 NE ARG A 34 3.594 -6.905 -8.466 1.00 0.00 N ATOM 479 CZ ARG A 34 3.573 -6.018 -9.488 1.00 0.00 C ATOM 480 NH1 ARG A 34 2.782 -4.954 -9.434 1.00 0.00 N ATOM 481 NH2 ARG A 34 4.342 -6.223 -10.548 1.00 0.00 N ATOM 0 H ARG A 34 -0.819 -9.616 -6.192 1.00 0.00 H new ATOM 0 HA ARG A 34 0.363 -9.537 -8.950 1.00 0.00 H new ATOM 0 HB2 ARG A 34 1.686 -9.226 -6.215 1.00 0.00 H new ATOM 0 HB3 ARG A 34 2.543 -9.300 -7.742 1.00 0.00 H new ATOM 0 HG2 ARG A 34 1.038 -7.257 -8.438 1.00 0.00 H new ATOM 0 HG3 ARG A 34 0.707 -7.103 -6.724 1.00 0.00 H new ATOM 0 HD2 ARG A 34 2.596 -5.677 -7.064 1.00 0.00 H new ATOM 0 HD3 ARG A 34 3.299 -7.132 -6.385 1.00 0.00 H new ATOM 0 HE ARG A 34 4.201 -7.721 -8.537 1.00 0.00 H new ATOM 0 HH11 ARG A 34 2.187 -4.802 -8.620 1.00 0.00 H new ATOM 0 HH12 ARG A 34 2.769 -4.288 -10.207 1.00 0.00 H new ATOM 0 HH21 ARG A 34 4.944 -7.045 -10.590 1.00 0.00 H new ATOM 0 HH22 ARG A 34 4.331 -5.559 -11.322 1.00 0.00 H new ATOM 495 N THR A 35 1.373 -11.833 -8.720 1.00 0.00 N ATOM 496 CA THR A 35 1.744 -13.245 -8.714 1.00 0.00 C ATOM 497 C THR A 35 3.250 -13.406 -9.014 1.00 0.00 C ATOM 498 O THR A 35 3.708 -14.475 -9.394 1.00 0.00 O ATOM 499 CB THR A 35 0.859 -13.977 -9.739 1.00 0.00 C ATOM 500 OG1 THR A 35 0.635 -13.152 -10.867 1.00 0.00 O ATOM 501 CG2 THR A 35 -0.478 -14.430 -9.127 1.00 0.00 C ATOM 0 H THR A 35 1.662 -11.326 -9.556 1.00 0.00 H new ATOM 0 HA THR A 35 1.578 -13.686 -7.731 1.00 0.00 H new ATOM 0 HB THR A 35 1.391 -14.875 -10.053 1.00 0.00 H new ATOM 0 HG1 THR A 35 0.073 -13.627 -11.514 1.00 0.00 H new ATOM 0 HG21 THR A 35 -1.070 -14.942 -9.885 1.00 0.00 H new ATOM 0 HG22 THR A 35 -0.286 -15.110 -8.297 1.00 0.00 H new ATOM 0 HG23 THR A 35 -1.026 -13.560 -8.765 1.00 0.00 H new ATOM 509 N ASP A 36 3.985 -12.291 -8.817 1.00 0.00 N ATOM 510 CA ASP A 36 5.418 -12.242 -9.102 1.00 0.00 C ATOM 511 C ASP A 36 6.278 -12.208 -7.819 1.00 0.00 C ATOM 512 O ASP A 36 7.501 -12.184 -7.886 1.00 0.00 O ATOM 513 CB ASP A 36 5.700 -11.017 -9.992 1.00 0.00 C ATOM 514 CG ASP A 36 5.272 -9.671 -9.381 1.00 0.00 C ATOM 515 OD1 ASP A 36 4.900 -9.611 -8.210 1.00 0.00 O ATOM 516 OD2 ASP A 36 5.305 -8.670 -10.090 1.00 0.00 O ATOM 0 H ASP A 36 3.600 -11.416 -8.461 1.00 0.00 H new ATOM 0 HA ASP A 36 5.699 -13.157 -9.624 1.00 0.00 H new ATOM 0 HB2 ASP A 36 6.768 -10.980 -10.209 1.00 0.00 H new ATOM 0 HB3 ASP A 36 5.186 -11.149 -10.944 1.00 0.00 H new ATOM 521 N GLY A 37 5.588 -12.247 -6.656 1.00 0.00 N ATOM 522 CA GLY A 37 6.288 -12.309 -5.376 1.00 0.00 C ATOM 523 C GLY A 37 6.415 -10.965 -4.657 1.00 0.00 C ATOM 524 O GLY A 37 6.753 -10.927 -3.480 1.00 0.00 O ATOM 0 H GLY A 37 4.570 -12.236 -6.588 1.00 0.00 H new ATOM 0 HA2 GLY A 37 5.765 -13.008 -4.723 1.00 0.00 H new ATOM 0 HA3 GLY A 37 7.286 -12.714 -5.541 1.00 0.00 H new ATOM 528 N TYR A 38 6.176 -9.868 -5.397 1.00 0.00 N ATOM 529 CA TYR A 38 6.405 -8.557 -4.787 1.00 0.00 C ATOM 530 C TYR A 38 5.146 -8.069 -4.065 1.00 0.00 C ATOM 531 O TYR A 38 4.018 -8.344 -4.453 1.00 0.00 O ATOM 532 CB TYR A 38 6.956 -7.585 -5.847 1.00 0.00 C ATOM 533 CG TYR A 38 8.018 -8.289 -6.655 1.00 0.00 C ATOM 534 CD1 TYR A 38 9.069 -8.960 -6.044 1.00 0.00 C ATOM 535 CD2 TYR A 38 7.931 -8.363 -8.033 1.00 0.00 C ATOM 536 CE1 TYR A 38 9.945 -9.732 -6.773 1.00 0.00 C ATOM 537 CE2 TYR A 38 8.805 -9.134 -8.764 1.00 0.00 C ATOM 538 CZ TYR A 38 9.813 -9.841 -8.142 1.00 0.00 C ATOM 539 OH TYR A 38 10.654 -10.656 -8.865 1.00 0.00 O ATOM 0 H TYR A 38 5.844 -9.861 -6.361 1.00 0.00 H new ATOM 0 HA TYR A 38 7.167 -8.624 -4.010 1.00 0.00 H new ATOM 0 HB2 TYR A 38 6.152 -7.244 -6.499 1.00 0.00 H new ATOM 0 HB3 TYR A 38 7.374 -6.701 -5.366 1.00 0.00 H new ATOM 0 HD1 TYR A 38 9.202 -8.874 -4.976 1.00 0.00 H new ATOM 0 HD2 TYR A 38 7.162 -7.805 -8.546 1.00 0.00 H new ATOM 0 HE1 TYR A 38 10.743 -10.257 -6.269 1.00 0.00 H new ATOM 0 HE2 TYR A 38 8.701 -9.186 -9.838 1.00 0.00 H new ATOM 0 HH TYR A 38 10.416 -10.611 -9.815 1.00 0.00 H new ATOM 549 N ARG A 39 5.436 -7.349 -2.968 1.00 0.00 N ATOM 550 CA ARG A 39 4.341 -6.790 -2.149 1.00 0.00 C ATOM 551 C ARG A 39 4.244 -5.312 -2.555 1.00 0.00 C ATOM 552 O ARG A 39 5.266 -4.663 -2.751 1.00 0.00 O ATOM 553 CB ARG A 39 4.719 -6.975 -0.661 1.00 0.00 C ATOM 554 CG ARG A 39 4.891 -8.448 -0.260 1.00 0.00 C ATOM 555 CD ARG A 39 5.046 -8.635 1.265 1.00 0.00 C ATOM 556 NE ARG A 39 3.828 -8.241 1.978 1.00 0.00 N ATOM 557 CZ ARG A 39 2.680 -8.954 1.919 1.00 0.00 C ATOM 558 NH1 ARG A 39 2.630 -10.093 1.242 1.00 0.00 N ATOM 559 NH2 ARG A 39 1.594 -8.495 2.526 1.00 0.00 N ATOM 0 H ARG A 39 6.378 -7.145 -2.635 1.00 0.00 H new ATOM 0 HA ARG A 39 3.377 -7.275 -2.299 1.00 0.00 H new ATOM 0 HB2 ARG A 39 5.646 -6.439 -0.459 1.00 0.00 H new ATOM 0 HB3 ARG A 39 3.947 -6.523 -0.038 1.00 0.00 H new ATOM 0 HG2 ARG A 39 4.029 -9.018 -0.606 1.00 0.00 H new ATOM 0 HG3 ARG A 39 5.767 -8.858 -0.763 1.00 0.00 H new ATOM 0 HD2 ARG A 39 5.276 -9.678 1.484 1.00 0.00 H new ATOM 0 HD3 ARG A 39 5.887 -8.041 1.622 1.00 0.00 H new ATOM 0 HE ARG A 39 3.847 -7.392 2.543 1.00 0.00 H new ATOM 0 HH11 ARG A 39 3.461 -10.437 0.761 1.00 0.00 H new ATOM 0 HH12 ARG A 39 1.761 -10.625 1.202 1.00 0.00 H new ATOM 0 HH21 ARG A 39 1.628 -7.610 3.033 1.00 0.00 H new ATOM 0 HH22 ARG A 39 0.724 -9.027 2.486 1.00 0.00 H new ATOM 573 N TRP A 40 2.993 -4.837 -2.723 1.00 0.00 N ATOM 574 CA TRP A 40 2.718 -3.482 -3.173 1.00 0.00 C ATOM 575 C TRP A 40 1.808 -2.770 -2.159 1.00 0.00 C ATOM 576 O TRP A 40 1.163 -3.406 -1.337 1.00 0.00 O ATOM 577 CB TRP A 40 2.022 -3.548 -4.547 1.00 0.00 C ATOM 578 CG TRP A 40 0.655 -4.217 -4.466 1.00 0.00 C ATOM 579 CD1 TRP A 40 0.410 -5.596 -4.488 1.00 0.00 C ATOM 580 CD2 TRP A 40 -0.643 -3.580 -4.374 1.00 0.00 C ATOM 581 NE1 TRP A 40 -0.923 -5.815 -4.421 1.00 0.00 N ATOM 582 CE2 TRP A 40 -1.603 -4.615 -4.355 1.00 0.00 C ATOM 583 CE3 TRP A 40 -1.063 -2.278 -4.306 1.00 0.00 C ATOM 584 CZ2 TRP A 40 -2.933 -4.325 -4.283 1.00 0.00 C ATOM 585 CZ3 TRP A 40 -2.428 -1.970 -4.229 1.00 0.00 C ATOM 586 CH2 TRP A 40 -3.365 -3.004 -4.221 1.00 0.00 C ATOM 0 H TRP A 40 2.155 -5.391 -2.547 1.00 0.00 H new ATOM 0 HA TRP A 40 3.650 -2.924 -3.258 1.00 0.00 H new ATOM 0 HB2 TRP A 40 1.908 -2.539 -4.944 1.00 0.00 H new ATOM 0 HB3 TRP A 40 2.653 -4.097 -5.246 1.00 0.00 H new ATOM 0 HD1 TRP A 40 1.167 -6.364 -4.549 1.00 0.00 H new ATOM 0 HE1 TRP A 40 -1.363 -6.735 -4.419 1.00 0.00 H new ATOM 0 HE3 TRP A 40 -0.335 -1.481 -4.312 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 -3.657 -5.127 -4.274 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 -2.752 -0.941 -4.176 1.00 0.00 H new ATOM 0 HH2 TRP A 40 -4.420 -2.780 -4.167 1.00 0.00 H new ATOM 597 N CYS A 41 1.756 -1.430 -2.281 1.00 0.00 N ATOM 598 CA CYS A 41 0.847 -0.631 -1.468 1.00 0.00 C ATOM 599 C CYS A 41 0.060 0.317 -2.392 1.00 0.00 C ATOM 600 O CYS A 41 0.576 0.774 -3.407 1.00 0.00 O ATOM 601 CB CYS A 41 1.634 0.151 -0.413 1.00 0.00 C ATOM 602 SG CYS A 41 2.642 1.478 -1.135 1.00 0.00 S ATOM 0 H CYS A 41 2.330 -0.891 -2.930 1.00 0.00 H new ATOM 0 HA CYS A 41 0.145 -1.279 -0.943 1.00 0.00 H new ATOM 0 HB2 CYS A 41 0.939 0.580 0.309 1.00 0.00 H new ATOM 0 HB3 CYS A 41 2.281 -0.535 0.135 1.00 0.00 H new ATOM 607 N GLY A 42 -1.202 0.590 -1.992 1.00 0.00 N ATOM 608 CA GLY A 42 -2.007 1.558 -2.729 1.00 0.00 C ATOM 609 C GLY A 42 -1.514 2.961 -2.357 1.00 0.00 C ATOM 610 O GLY A 42 -0.826 3.140 -1.358 1.00 0.00 O ATOM 0 H GLY A 42 -1.663 0.164 -1.188 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -1.914 1.393 -3.802 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -3.062 1.446 -2.479 1.00 0.00 H new ATOM 614 N THR A 43 -1.879 3.936 -3.213 1.00 0.00 N ATOM 615 CA THR A 43 -1.389 5.299 -2.985 1.00 0.00 C ATOM 616 C THR A 43 -2.499 6.363 -2.948 1.00 0.00 C ATOM 617 O THR A 43 -2.279 7.541 -3.220 1.00 0.00 O ATOM 618 CB THR A 43 -0.268 5.589 -4.000 1.00 0.00 C ATOM 619 OG1 THR A 43 -0.212 4.625 -5.035 1.00 0.00 O ATOM 620 CG2 THR A 43 1.103 5.532 -3.311 1.00 0.00 C ATOM 0 H THR A 43 -2.481 3.812 -4.027 1.00 0.00 H new ATOM 0 HA THR A 43 -0.972 5.362 -1.980 1.00 0.00 H new ATOM 0 HB THR A 43 -0.490 6.574 -4.410 1.00 0.00 H new ATOM 0 HG1 THR A 43 -1.107 4.501 -5.415 1.00 0.00 H new ATOM 0 HG21 THR A 43 1.886 5.739 -4.041 1.00 0.00 H new ATOM 0 HG22 THR A 43 1.142 6.277 -2.516 1.00 0.00 H new ATOM 0 HG23 THR A 43 1.256 4.540 -2.886 1.00 0.00 H new ATOM 628 N THR A 44 -3.667 5.855 -2.530 1.00 0.00 N ATOM 629 CA THR A 44 -4.858 6.655 -2.312 1.00 0.00 C ATOM 630 C THR A 44 -5.734 5.804 -1.382 1.00 0.00 C ATOM 631 O THR A 44 -5.529 4.600 -1.274 1.00 0.00 O ATOM 632 CB THR A 44 -5.542 7.034 -3.646 1.00 0.00 C ATOM 633 OG1 THR A 44 -4.861 6.419 -4.730 1.00 0.00 O ATOM 634 CG2 THR A 44 -5.519 8.560 -3.842 1.00 0.00 C ATOM 0 H THR A 44 -3.802 4.863 -2.334 1.00 0.00 H new ATOM 0 HA THR A 44 -4.642 7.621 -1.855 1.00 0.00 H new ATOM 0 HB THR A 44 -6.575 6.688 -3.615 1.00 0.00 H new ATOM 0 HG1 THR A 44 -5.319 5.588 -4.974 1.00 0.00 H new ATOM 0 HG21 THR A 44 -6.004 8.813 -4.785 1.00 0.00 H new ATOM 0 HG22 THR A 44 -6.050 9.040 -3.020 1.00 0.00 H new ATOM 0 HG23 THR A 44 -4.487 8.909 -3.860 1.00 0.00 H new ATOM 642 N GLU A 45 -6.700 6.473 -0.718 1.00 0.00 N ATOM 643 CA GLU A 45 -7.584 5.780 0.223 1.00 0.00 C ATOM 644 C GLU A 45 -8.407 4.680 -0.482 1.00 0.00 C ATOM 645 O GLU A 45 -8.834 3.712 0.136 1.00 0.00 O ATOM 646 CB GLU A 45 -8.473 6.750 1.036 1.00 0.00 C ATOM 647 CG GLU A 45 -7.678 7.594 2.055 1.00 0.00 C ATOM 648 CD GLU A 45 -6.671 8.590 1.453 1.00 0.00 C ATOM 649 OE1 GLU A 45 -6.875 9.065 0.337 1.00 0.00 O ATOM 650 OE2 GLU A 45 -5.677 8.875 2.119 1.00 0.00 O ATOM 0 H GLU A 45 -6.880 7.472 -0.817 1.00 0.00 H new ATOM 0 HA GLU A 45 -6.942 5.286 0.952 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -8.994 7.417 0.349 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -9.235 6.178 1.564 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -8.386 8.149 2.671 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -7.140 6.917 2.719 1.00 0.00 H new ATOM 657 N ASP A 46 -8.563 4.857 -1.810 1.00 0.00 N ATOM 658 CA ASP A 46 -9.163 3.825 -2.644 1.00 0.00 C ATOM 659 C ASP A 46 -8.099 3.518 -3.685 1.00 0.00 C ATOM 660 O ASP A 46 -7.360 4.399 -4.104 1.00 0.00 O ATOM 661 CB ASP A 46 -10.515 4.219 -3.276 1.00 0.00 C ATOM 662 CG ASP A 46 -11.170 2.969 -3.885 1.00 0.00 C ATOM 663 OD1 ASP A 46 -10.878 2.655 -5.037 1.00 0.00 O ATOM 664 OD2 ASP A 46 -11.945 2.312 -3.194 1.00 0.00 O ATOM 0 H ASP A 46 -8.282 5.699 -2.313 1.00 0.00 H new ATOM 0 HA ASP A 46 -9.433 2.954 -2.047 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -11.169 4.656 -2.522 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -10.364 4.977 -4.045 1.00 0.00 H new ATOM 669 N TYR A 47 -8.045 2.229 -4.030 1.00 0.00 N ATOM 670 CA TYR A 47 -7.084 1.762 -5.019 1.00 0.00 C ATOM 671 C TYR A 47 -7.785 1.389 -6.331 1.00 0.00 C ATOM 672 O TYR A 47 -7.284 1.700 -7.404 1.00 0.00 O ATOM 673 CB TYR A 47 -6.290 0.556 -4.486 1.00 0.00 C ATOM 674 CG TYR A 47 -5.406 0.005 -5.570 1.00 0.00 C ATOM 675 CD1 TYR A 47 -4.331 0.739 -6.045 1.00 0.00 C ATOM 676 CD2 TYR A 47 -5.679 -1.228 -6.146 1.00 0.00 C ATOM 677 CE1 TYR A 47 -3.549 0.243 -7.071 1.00 0.00 C ATOM 678 CE2 TYR A 47 -4.882 -1.738 -7.156 1.00 0.00 C ATOM 679 CZ TYR A 47 -3.810 -0.996 -7.628 1.00 0.00 C ATOM 680 OH TYR A 47 -2.999 -1.458 -8.643 1.00 0.00 O ATOM 0 H TYR A 47 -8.648 1.503 -3.643 1.00 0.00 H new ATOM 0 HA TYR A 47 -6.389 2.578 -5.216 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -5.686 0.857 -3.630 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -6.976 -0.216 -4.137 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -4.103 1.702 -5.612 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -6.528 -1.799 -5.800 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -2.723 0.831 -7.443 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -5.094 -2.710 -7.575 1.00 0.00 H new ATOM 0 HH TYR A 47 -2.126 -1.017 -8.590 1.00 0.00 H new ATOM 690 N ASP A 48 -8.923 0.673 -6.235 1.00 0.00 N ATOM 691 CA ASP A 48 -9.530 0.205 -7.476 1.00 0.00 C ATOM 692 C ASP A 48 -9.911 1.322 -8.449 1.00 0.00 C ATOM 693 O ASP A 48 -9.865 1.116 -9.657 1.00 0.00 O ATOM 694 CB ASP A 48 -10.734 -0.744 -7.283 1.00 0.00 C ATOM 695 CG ASP A 48 -10.218 -2.152 -6.967 1.00 0.00 C ATOM 696 OD1 ASP A 48 -9.530 -2.703 -7.832 1.00 0.00 O ATOM 697 OD2 ASP A 48 -10.494 -2.674 -5.891 1.00 0.00 O ATOM 0 H ASP A 48 -9.406 0.424 -5.372 1.00 0.00 H new ATOM 0 HA ASP A 48 -8.721 -0.372 -7.925 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -11.369 -0.386 -6.473 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -11.347 -0.762 -8.184 1.00 0.00 H new ATOM 702 N ARG A 49 -10.302 2.467 -7.885 1.00 0.00 N ATOM 703 CA ARG A 49 -10.643 3.604 -8.728 1.00 0.00 C ATOM 704 C ARG A 49 -9.382 4.152 -9.452 1.00 0.00 C ATOM 705 O ARG A 49 -9.405 4.499 -10.625 1.00 0.00 O ATOM 706 CB ARG A 49 -11.309 4.684 -7.840 1.00 0.00 C ATOM 707 CG ARG A 49 -11.804 5.925 -8.594 1.00 0.00 C ATOM 708 CD ARG A 49 -10.725 7.025 -8.645 1.00 0.00 C ATOM 709 NE ARG A 49 -11.202 8.192 -7.893 1.00 0.00 N ATOM 710 CZ ARG A 49 -10.464 8.918 -7.017 1.00 0.00 C ATOM 711 NH1 ARG A 49 -9.259 8.527 -6.623 1.00 0.00 N ATOM 712 NH2 ARG A 49 -10.968 10.052 -6.536 1.00 0.00 N ATOM 0 H ARG A 49 -10.387 2.626 -6.881 1.00 0.00 H new ATOM 0 HA ARG A 49 -11.342 3.299 -9.507 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -12.153 4.234 -7.317 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -10.595 5.000 -7.080 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -12.088 5.646 -9.609 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -12.699 6.314 -8.108 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -9.791 6.658 -8.219 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -10.517 7.302 -9.679 1.00 0.00 H new ATOM 0 HE ARG A 49 -12.169 8.481 -8.042 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -8.863 7.658 -6.980 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -8.729 9.096 -5.963 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -11.895 10.362 -6.827 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -10.427 10.611 -5.876 1.00 0.00 H new ATOM 726 N ASP A 50 -8.316 4.257 -8.641 1.00 0.00 N ATOM 727 CA ASP A 50 -7.063 4.911 -9.013 1.00 0.00 C ATOM 728 C ASP A 50 -6.075 4.097 -9.894 1.00 0.00 C ATOM 729 O ASP A 50 -5.542 4.619 -10.864 1.00 0.00 O ATOM 730 CB ASP A 50 -6.352 5.341 -7.711 1.00 0.00 C ATOM 731 CG ASP A 50 -7.194 6.306 -6.867 1.00 0.00 C ATOM 732 OD1 ASP A 50 -8.309 5.976 -6.476 1.00 0.00 O ATOM 733 OD2 ASP A 50 -6.738 7.415 -6.606 1.00 0.00 O ATOM 0 H ASP A 50 -8.307 3.881 -7.693 1.00 0.00 H new ATOM 0 HA ASP A 50 -7.351 5.746 -9.652 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -6.120 4.455 -7.119 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -5.403 5.816 -7.960 1.00 0.00 H new ATOM 738 N LYS A 51 -5.773 2.846 -9.475 1.00 0.00 N ATOM 739 CA LYS A 51 -4.748 2.026 -10.132 1.00 0.00 C ATOM 740 C LYS A 51 -3.353 2.705 -10.174 1.00 0.00 C ATOM 741 O LYS A 51 -2.588 2.598 -11.129 1.00 0.00 O ATOM 742 CB LYS A 51 -5.190 1.467 -11.502 1.00 0.00 C ATOM 743 CG LYS A 51 -5.986 0.125 -11.405 1.00 0.00 C ATOM 744 CD LYS A 51 -7.332 0.124 -10.664 1.00 0.00 C ATOM 745 CE LYS A 51 -8.033 -1.242 -10.830 1.00 0.00 C ATOM 746 NZ LYS A 51 -9.319 -1.369 -10.146 1.00 0.00 N ATOM 0 H LYS A 51 -6.229 2.389 -8.685 1.00 0.00 H new ATOM 0 HA LYS A 51 -4.630 1.153 -9.490 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -5.808 2.210 -12.006 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -4.308 1.312 -12.123 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -6.166 -0.228 -12.420 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -5.341 -0.609 -10.922 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -7.173 0.333 -9.606 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -7.970 0.918 -11.053 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -8.185 -1.427 -11.893 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -7.366 -2.022 -10.463 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -9.934 -2.015 -10.681 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -9.167 -1.748 -9.189 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -9.771 -0.435 -10.081 1.00 0.00 H new ATOM 760 N LYS A 52 -3.047 3.336 -9.025 1.00 0.00 N ATOM 761 CA LYS A 52 -1.716 3.875 -8.789 1.00 0.00 C ATOM 762 C LYS A 52 -1.252 3.201 -7.493 1.00 0.00 C ATOM 763 O LYS A 52 -1.938 3.267 -6.475 1.00 0.00 O ATOM 764 CB LYS A 52 -1.668 5.414 -8.627 1.00 0.00 C ATOM 765 CG LYS A 52 -2.075 6.282 -9.848 1.00 0.00 C ATOM 766 CD LYS A 52 -1.408 5.962 -11.201 1.00 0.00 C ATOM 767 CE LYS A 52 0.124 5.803 -11.141 1.00 0.00 C ATOM 768 NZ LYS A 52 0.915 7.038 -11.205 1.00 0.00 N ATOM 0 H LYS A 52 -3.704 3.479 -8.258 1.00 0.00 H new ATOM 0 HA LYS A 52 -1.080 3.674 -9.651 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -2.316 5.684 -7.793 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -0.652 5.690 -8.343 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -3.154 6.198 -9.976 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -1.863 7.324 -9.606 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -1.840 5.042 -11.595 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -1.650 6.756 -11.907 1.00 0.00 H new ATOM 0 HE2 LYS A 52 0.377 5.284 -10.217 1.00 0.00 H new ATOM 0 HE3 LYS A 52 0.432 5.158 -11.964 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 1.910 6.803 -11.395 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 0.551 7.644 -11.968 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 0.845 7.543 -10.298 1.00 0.00 H new ATOM 782 N TYR A 53 -0.093 2.529 -7.599 1.00 0.00 N ATOM 783 CA TYR A 53 0.481 1.782 -6.501 1.00 0.00 C ATOM 784 C TYR A 53 2.004 1.944 -6.537 1.00 0.00 C ATOM 785 O TYR A 53 2.592 2.398 -7.510 1.00 0.00 O ATOM 786 CB TYR A 53 0.135 0.292 -6.641 1.00 0.00 C ATOM 787 CG TYR A 53 0.847 -0.415 -7.768 1.00 0.00 C ATOM 788 CD1 TYR A 53 0.410 -0.343 -9.084 1.00 0.00 C ATOM 789 CD2 TYR A 53 1.962 -1.185 -7.482 1.00 0.00 C ATOM 790 CE1 TYR A 53 1.046 -1.076 -10.082 1.00 0.00 C ATOM 791 CE2 TYR A 53 2.591 -1.926 -8.462 1.00 0.00 C ATOM 792 CZ TYR A 53 2.133 -1.884 -9.767 1.00 0.00 C ATOM 793 OH TYR A 53 2.767 -2.664 -10.720 1.00 0.00 O ATOM 0 H TYR A 53 0.461 2.497 -8.455 1.00 0.00 H new ATOM 0 HA TYR A 53 0.080 2.157 -5.559 1.00 0.00 H new ATOM 0 HB2 TYR A 53 0.374 -0.212 -5.705 1.00 0.00 H new ATOM 0 HB3 TYR A 53 -0.940 0.195 -6.790 1.00 0.00 H new ATOM 0 HD1 TYR A 53 -0.430 0.287 -9.335 1.00 0.00 H new ATOM 0 HD2 TYR A 53 2.347 -1.206 -6.473 1.00 0.00 H new ATOM 0 HE1 TYR A 53 0.695 -1.017 -11.102 1.00 0.00 H new ATOM 0 HE2 TYR A 53 3.443 -2.540 -8.210 1.00 0.00 H new ATOM 0 HH TYR A 53 3.710 -2.775 -10.478 1.00 0.00 H new ATOM 803 N GLY A 54 2.593 1.488 -5.433 1.00 0.00 N ATOM 804 CA GLY A 54 4.049 1.469 -5.281 1.00 0.00 C ATOM 805 C GLY A 54 4.470 0.059 -4.829 1.00 0.00 C ATOM 806 O GLY A 54 3.605 -0.762 -4.537 1.00 0.00 O ATOM 0 H GLY A 54 2.083 1.125 -4.627 1.00 0.00 H new ATOM 0 HA2 GLY A 54 4.532 1.726 -6.224 1.00 0.00 H new ATOM 0 HA3 GLY A 54 4.364 2.212 -4.549 1.00 0.00 H new ATOM 810 N PHE A 55 5.800 -0.200 -4.759 1.00 0.00 N ATOM 811 CA PHE A 55 6.224 -1.522 -4.255 1.00 0.00 C ATOM 812 C PHE A 55 6.461 -1.282 -2.768 1.00 0.00 C ATOM 813 O PHE A 55 6.530 -0.137 -2.363 1.00 0.00 O ATOM 814 CB PHE A 55 7.514 -2.087 -4.896 1.00 0.00 C ATOM 815 CG PHE A 55 7.304 -2.769 -6.233 1.00 0.00 C ATOM 816 CD1 PHE A 55 6.266 -2.428 -7.098 1.00 0.00 C ATOM 817 CD2 PHE A 55 8.179 -3.779 -6.626 1.00 0.00 C ATOM 818 CE1 PHE A 55 6.127 -3.051 -8.332 1.00 0.00 C ATOM 819 CE2 PHE A 55 8.028 -4.418 -7.850 1.00 0.00 C ATOM 820 CZ PHE A 55 7.007 -4.050 -8.709 1.00 0.00 C ATOM 0 H PHE A 55 6.548 0.441 -5.025 1.00 0.00 H new ATOM 0 HA PHE A 55 5.464 -2.266 -4.493 1.00 0.00 H new ATOM 0 HB2 PHE A 55 8.227 -1.273 -5.026 1.00 0.00 H new ATOM 0 HB3 PHE A 55 7.966 -2.799 -4.206 1.00 0.00 H new ATOM 0 HD1 PHE A 55 5.558 -1.667 -6.804 1.00 0.00 H new ATOM 0 HD2 PHE A 55 8.986 -4.069 -5.970 1.00 0.00 H new ATOM 0 HE1 PHE A 55 5.330 -2.755 -8.998 1.00 0.00 H new ATOM 0 HE2 PHE A 55 8.711 -5.206 -8.133 1.00 0.00 H new ATOM 0 HZ PHE A 55 6.898 -4.539 -9.666 1.00 0.00 H new ATOM 830 N CYS A 56 6.521 -2.381 -1.984 1.00 0.00 N ATOM 831 CA CYS A 56 6.640 -2.219 -0.495 1.00 0.00 C ATOM 832 C CYS A 56 7.838 -1.306 -0.139 1.00 0.00 C ATOM 833 O CYS A 56 8.976 -1.755 -0.210 1.00 0.00 O ATOM 834 CB CYS A 56 6.916 -3.589 0.201 1.00 0.00 C ATOM 835 SG CYS A 56 6.495 -3.504 1.970 1.00 0.00 S ATOM 0 H CYS A 56 6.492 -3.344 -2.320 1.00 0.00 H new ATOM 0 HA CYS A 56 5.697 -1.791 -0.154 1.00 0.00 H new ATOM 0 HB2 CYS A 56 6.331 -4.372 -0.281 1.00 0.00 H new ATOM 0 HB3 CYS A 56 7.966 -3.858 0.084 1.00 0.00 H new ATOM 840 N PRO A 57 7.601 -0.013 0.241 1.00 0.00 N ATOM 841 CA PRO A 57 8.743 0.872 0.443 1.00 0.00 C ATOM 842 C PRO A 57 9.135 1.074 1.913 1.00 0.00 C ATOM 843 O PRO A 57 9.921 1.958 2.229 1.00 0.00 O ATOM 844 CB PRO A 57 8.292 2.184 -0.189 1.00 0.00 C ATOM 845 CG PRO A 57 6.761 2.111 -0.274 1.00 0.00 C ATOM 846 CD PRO A 57 6.324 0.733 0.267 1.00 0.00 C ATOM 0 HA PRO A 57 9.645 0.450 -0.000 1.00 0.00 H new ATOM 0 HB2 PRO A 57 8.609 3.036 0.413 1.00 0.00 H new ATOM 0 HB3 PRO A 57 8.732 2.312 -1.178 1.00 0.00 H new ATOM 0 HG2 PRO A 57 6.307 2.912 0.310 1.00 0.00 H new ATOM 0 HG3 PRO A 57 6.429 2.240 -1.304 1.00 0.00 H new ATOM 0 HD2 PRO A 57 5.909 0.800 1.273 1.00 0.00 H new ATOM 0 HD3 PRO A 57 5.564 0.268 -0.361 1.00 0.00 H new ATOM 854 N GLU A 58 8.523 0.237 2.779 1.00 0.00 N ATOM 855 CA GLU A 58 8.777 0.323 4.223 1.00 0.00 C ATOM 856 C GLU A 58 10.289 0.312 4.523 1.00 0.00 C ATOM 857 O GLU A 58 11.081 -0.310 3.825 1.00 0.00 O ATOM 858 CB GLU A 58 8.075 -0.823 4.992 1.00 0.00 C ATOM 859 CG GLU A 58 8.125 -0.693 6.529 1.00 0.00 C ATOM 860 CD GLU A 58 7.474 0.602 7.032 1.00 0.00 C ATOM 861 OE1 GLU A 58 8.116 1.652 6.973 1.00 0.00 O ATOM 862 OE2 GLU A 58 6.331 0.554 7.476 1.00 0.00 O ATOM 0 H GLU A 58 7.863 -0.491 2.505 1.00 0.00 H new ATOM 0 HA GLU A 58 8.360 1.270 4.566 1.00 0.00 H new ATOM 0 HB2 GLU A 58 7.032 -0.867 4.678 1.00 0.00 H new ATOM 0 HB3 GLU A 58 8.534 -1.769 4.706 1.00 0.00 H new ATOM 0 HG2 GLU A 58 7.620 -1.548 6.979 1.00 0.00 H new ATOM 0 HG3 GLU A 58 9.163 -0.726 6.859 1.00 0.00 H new ATOM 869 N THR A 59 10.631 1.049 5.592 1.00 0.00 N ATOM 870 CA THR A 59 12.019 1.176 6.004 1.00 0.00 C ATOM 871 C THR A 59 12.511 -0.127 6.677 1.00 0.00 C ATOM 872 O THR A 59 12.544 -0.244 7.897 1.00 0.00 O ATOM 873 CB THR A 59 12.120 2.396 6.948 1.00 0.00 C ATOM 874 OG1 THR A 59 10.969 3.217 6.880 1.00 0.00 O ATOM 875 CG2 THR A 59 13.371 3.241 6.687 1.00 0.00 C ATOM 0 H THR A 59 9.966 1.557 6.175 1.00 0.00 H new ATOM 0 HA THR A 59 12.666 1.335 5.141 1.00 0.00 H new ATOM 0 HB THR A 59 12.195 1.981 7.953 1.00 0.00 H new ATOM 0 HG1 THR A 59 10.750 3.396 5.942 1.00 0.00 H new ATOM 0 HG21 THR A 59 13.391 4.084 7.378 1.00 0.00 H new ATOM 0 HG22 THR A 59 14.261 2.629 6.835 1.00 0.00 H new ATOM 0 HG23 THR A 59 13.352 3.612 5.662 1.00 0.00 H new ATOM 883 N ALA A 60 12.891 -1.077 5.807 1.00 0.00 N ATOM 884 CA ALA A 60 13.396 -2.372 6.233 1.00 0.00 C ATOM 885 C ALA A 60 14.358 -2.902 5.155 1.00 0.00 C ATOM 886 O ALA A 60 14.381 -2.344 4.057 1.00 0.00 O ATOM 887 CB ALA A 60 12.221 -3.339 6.428 1.00 0.00 C ATOM 888 OXT ALA A 60 15.075 -3.863 5.428 1.00 0.00 O ATOM 0 H ALA A 60 12.853 -0.960 4.794 1.00 0.00 H new ATOM 0 HA ALA A 60 13.929 -2.280 7.179 1.00 0.00 H new ATOM 0 HB1 ALA A 60 12.598 -4.310 6.747 1.00 0.00 H new ATOM 0 HB2 ALA A 60 11.547 -2.944 7.188 1.00 0.00 H new ATOM 0 HB3 ALA A 60 11.682 -3.451 5.487 1.00 0.00 H new TER 894 ALA A 60