USER MOD reduce.3.24.130724 H: found=0, std=0, add=357, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 355 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 35 TYR OH : rot 29:sc= 0.595 USER MOD Set 1.2: A 53 GLN :FLIP amide:sc= 0.545 F(o=-0.41,f=1.1) USER MOD Set 2.1: A 10 SER OG : rot 157:sc= 0.912 USER MOD Set 2.2: A 26 GLN :FLIP amide:sc= -1.09! F(o=-1,f=-0.18!) USER MOD Single : A 4 LYS NZ :NH3+ -165:sc= -0.08 (180deg=-0.415) USER MOD Single : A 12 THR OG1 : rot 130:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 16 HIS : no HD1:sc= -0.0908 X(o=-0.091,f=-0.091) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0.0133 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 SER OG : rot 180:sc= -0.0197 USER MOD Single : A 25 GLN : amide:sc= -0.161 X(o=-0.16,f=-0.089) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 40 HIS :FLIP no HE2:sc= 0.426 F(o=-1.5!,f=0.43) USER MOD Single : A 41 TYR OH : rot 180:sc= 0 USER MOD Single : A 42 GLN : amide:sc=-0.00209 K(o=-0.0021,f=-0.54) USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 47 LYS NZ :NH3+ 156:sc= 1.19 (180deg=1.12) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 38 N LYS A 4 13.222 -8.054 -4.818 1.00 0.00 N ATOM 39 CA LYS A 4 11.862 -8.483 -4.642 1.00 0.00 C ATOM 40 C LYS A 4 11.235 -7.587 -3.622 1.00 0.00 C ATOM 41 O LYS A 4 11.880 -7.218 -2.642 1.00 0.00 O ATOM 42 CB LYS A 4 11.792 -9.937 -4.168 1.00 0.00 C ATOM 43 CG LYS A 4 12.558 -10.920 -5.038 1.00 0.00 C ATOM 44 CD LYS A 4 12.100 -10.889 -6.483 1.00 0.00 C ATOM 45 CE LYS A 4 12.882 -11.884 -7.324 1.00 0.00 C ATOM 46 NZ LYS A 4 14.341 -11.647 -7.255 1.00 0.00 N ATOM 0 HA LYS A 4 11.335 -8.426 -5.594 1.00 0.00 H new ATOM 0 HB2 LYS A 4 12.179 -9.993 -3.151 1.00 0.00 H new ATOM 0 HB3 LYS A 4 10.747 -10.243 -4.129 1.00 0.00 H new ATOM 0 HG2 LYS A 4 13.622 -10.690 -4.992 1.00 0.00 H new ATOM 0 HG3 LYS A 4 12.432 -11.927 -4.641 1.00 0.00 H new ATOM 0 HD2 LYS A 4 11.036 -11.120 -6.536 1.00 0.00 H new ATOM 0 HD3 LYS A 4 12.229 -9.885 -6.888 1.00 0.00 H new ATOM 0 HE2 LYS A 4 12.663 -12.896 -6.984 1.00 0.00 H new ATOM 0 HE3 LYS A 4 12.553 -11.818 -8.361 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 14.814 -12.166 -8.022 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 14.533 -10.630 -7.356 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 14.703 -11.978 -6.338 1.00 0.00 H new ATOM 60 N LEU A 5 10.020 -7.216 -3.839 1.00 0.00 N ATOM 61 CA LEU A 5 9.356 -6.328 -2.939 1.00 0.00 C ATOM 62 C LEU A 5 8.124 -6.996 -2.419 1.00 0.00 C ATOM 63 O LEU A 5 7.421 -7.686 -3.159 1.00 0.00 O ATOM 64 CB LEU A 5 8.983 -5.024 -3.639 1.00 0.00 C ATOM 65 CG LEU A 5 10.110 -4.319 -4.394 1.00 0.00 C ATOM 66 CD1 LEU A 5 9.587 -3.122 -5.160 1.00 0.00 C ATOM 67 CD2 LEU A 5 11.224 -3.901 -3.454 1.00 0.00 C ATOM 0 H LEU A 5 9.460 -7.515 -4.637 1.00 0.00 H new ATOM 0 HA LEU A 5 10.028 -6.089 -2.114 1.00 0.00 H new ATOM 0 HB2 LEU A 5 8.176 -5.231 -4.342 1.00 0.00 H new ATOM 0 HB3 LEU A 5 8.587 -4.335 -2.893 1.00 0.00 H new ATOM 0 HG LEU A 5 10.520 -5.031 -5.110 1.00 0.00 H new ATOM 0 HD11 LEU A 5 10.410 -2.640 -5.687 1.00 0.00 H new ATOM 0 HD12 LEU A 5 8.837 -3.450 -5.880 1.00 0.00 H new ATOM 0 HD13 LEU A 5 9.137 -2.413 -4.465 1.00 0.00 H new ATOM 0 HD21 LEU A 5 12.010 -3.402 -4.021 1.00 0.00 H new ATOM 0 HD22 LEU A 5 10.829 -3.217 -2.703 1.00 0.00 H new ATOM 0 HD23 LEU A 5 11.635 -4.783 -2.962 1.00 0.00 H new ATOM 79 N CYS A 6 7.874 -6.827 -1.178 1.00 0.00 N ATOM 80 CA CYS A 6 6.713 -7.407 -0.562 1.00 0.00 C ATOM 81 C CYS A 6 5.642 -6.352 -0.431 1.00 0.00 C ATOM 82 O CYS A 6 5.883 -5.283 0.153 1.00 0.00 O ATOM 83 CB CYS A 6 7.051 -7.980 0.808 1.00 0.00 C ATOM 84 SG CYS A 6 8.378 -9.223 0.804 1.00 0.00 S ATOM 0 H CYS A 6 8.461 -6.283 -0.546 1.00 0.00 H new ATOM 0 HA CYS A 6 6.353 -8.223 -1.188 1.00 0.00 H new ATOM 0 HB2 CYS A 6 7.340 -7.162 1.468 1.00 0.00 H new ATOM 0 HB3 CYS A 6 6.152 -8.429 1.231 1.00 0.00 H new ATOM 89 N ASP A 7 4.492 -6.631 -1.005 1.00 0.00 N ATOM 90 CA ASP A 7 3.343 -5.736 -0.970 1.00 0.00 C ATOM 91 C ASP A 7 2.635 -5.923 0.359 1.00 0.00 C ATOM 92 O ASP A 7 1.922 -6.912 0.563 1.00 0.00 O ATOM 93 CB ASP A 7 2.376 -6.059 -2.132 1.00 0.00 C ATOM 94 CG ASP A 7 2.987 -5.910 -3.505 1.00 0.00 C ATOM 95 OD1 ASP A 7 3.711 -6.837 -3.948 1.00 0.00 O ATOM 96 OD2 ASP A 7 2.738 -4.881 -4.185 1.00 0.00 O ATOM 0 H ASP A 7 4.321 -7.496 -1.517 1.00 0.00 H new ATOM 0 HA ASP A 7 3.674 -4.703 -1.079 1.00 0.00 H new ATOM 0 HB2 ASP A 7 2.015 -7.081 -2.016 1.00 0.00 H new ATOM 0 HB3 ASP A 7 1.508 -5.404 -2.060 1.00 0.00 H new ATOM 101 N VAL A 8 2.889 -5.033 1.273 1.00 0.00 N ATOM 102 CA VAL A 8 2.367 -5.115 2.623 1.00 0.00 C ATOM 103 C VAL A 8 1.087 -4.293 2.752 1.00 0.00 C ATOM 104 O VAL A 8 1.094 -3.091 2.487 1.00 0.00 O ATOM 105 CB VAL A 8 3.420 -4.597 3.645 1.00 0.00 C ATOM 106 CG1 VAL A 8 2.915 -4.709 5.074 1.00 0.00 C ATOM 107 CG2 VAL A 8 4.723 -5.352 3.492 1.00 0.00 C ATOM 0 H VAL A 8 3.473 -4.213 1.108 1.00 0.00 H new ATOM 0 HA VAL A 8 2.144 -6.160 2.837 1.00 0.00 H new ATOM 0 HB VAL A 8 3.593 -3.542 3.432 1.00 0.00 H new ATOM 0 HG11 VAL A 8 3.677 -4.338 5.759 1.00 0.00 H new ATOM 0 HG12 VAL A 8 2.007 -4.117 5.186 1.00 0.00 H new ATOM 0 HG13 VAL A 8 2.698 -5.753 5.303 1.00 0.00 H new ATOM 0 HG21 VAL A 8 5.448 -4.977 4.214 1.00 0.00 H new ATOM 0 HG22 VAL A 8 4.551 -6.414 3.668 1.00 0.00 H new ATOM 0 HG23 VAL A 8 5.110 -5.210 2.483 1.00 0.00 H new ATOM 117 N PRO A 9 -0.027 -4.927 3.145 1.00 0.00 N ATOM 118 CA PRO A 9 -1.297 -4.237 3.318 1.00 0.00 C ATOM 119 C PRO A 9 -1.224 -3.203 4.438 1.00 0.00 C ATOM 120 O PRO A 9 -0.925 -3.540 5.604 1.00 0.00 O ATOM 121 CB PRO A 9 -2.290 -5.343 3.701 1.00 0.00 C ATOM 122 CG PRO A 9 -1.600 -6.627 3.412 1.00 0.00 C ATOM 123 CD PRO A 9 -0.131 -6.359 3.466 1.00 0.00 C ATOM 0 HA PRO A 9 -1.582 -3.697 2.415 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -2.564 -5.275 4.754 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -3.212 -5.257 3.126 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -1.880 -7.387 4.141 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -1.887 -7.006 2.431 1.00 0.00 H new ATOM 0 HD2 PRO A 9 0.281 -6.580 4.451 1.00 0.00 H new ATOM 0 HD3 PRO A 9 0.415 -6.971 2.748 1.00 0.00 H new ATOM 131 N SER A 10 -1.463 -1.967 4.084 1.00 0.00 N ATOM 132 CA SER A 10 -1.475 -0.877 5.018 1.00 0.00 C ATOM 133 C SER A 10 -2.611 -1.066 6.023 1.00 0.00 C ATOM 134 O SER A 10 -3.781 -1.206 5.640 1.00 0.00 O ATOM 135 CB SER A 10 -1.641 0.451 4.261 1.00 0.00 C ATOM 136 OG SER A 10 -1.661 1.562 5.146 1.00 0.00 O ATOM 0 H SER A 10 -1.658 -1.688 3.123 1.00 0.00 H new ATOM 0 HA SER A 10 -0.531 -0.855 5.562 1.00 0.00 H new ATOM 0 HB2 SER A 10 -0.824 0.568 3.549 1.00 0.00 H new ATOM 0 HB3 SER A 10 -2.566 0.428 3.685 1.00 0.00 H new ATOM 0 HG SER A 10 -1.394 2.371 4.662 1.00 0.00 H new ATOM 142 N GLY A 11 -2.263 -1.095 7.289 1.00 0.00 N ATOM 143 CA GLY A 11 -3.246 -1.253 8.320 1.00 0.00 C ATOM 144 C GLY A 11 -3.941 0.039 8.595 1.00 0.00 C ATOM 145 O GLY A 11 -5.151 0.064 8.886 1.00 0.00 O ATOM 0 H GLY A 11 -1.303 -1.011 7.624 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -3.975 -2.006 8.021 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -2.769 -1.615 9.231 1.00 0.00 H new ATOM 149 N THR A 12 -3.194 1.124 8.501 1.00 0.00 N ATOM 150 CA THR A 12 -3.749 2.425 8.729 1.00 0.00 C ATOM 151 C THR A 12 -4.651 2.863 7.575 1.00 0.00 C ATOM 152 O THR A 12 -5.714 3.444 7.818 1.00 0.00 O ATOM 153 CB THR A 12 -2.673 3.515 9.072 1.00 0.00 C ATOM 154 OG1 THR A 12 -3.295 4.807 9.218 1.00 0.00 O ATOM 155 CG2 THR A 12 -1.585 3.600 8.011 1.00 0.00 C ATOM 0 H THR A 12 -2.201 1.119 8.267 1.00 0.00 H new ATOM 0 HA THR A 12 -4.368 2.332 9.621 1.00 0.00 H new ATOM 0 HB THR A 12 -2.209 3.217 10.012 1.00 0.00 H new ATOM 0 HG1 THR A 12 -3.002 5.218 10.058 1.00 0.00 H new ATOM 0 HG21 THR A 12 -0.863 4.367 8.291 1.00 0.00 H new ATOM 0 HG22 THR A 12 -1.079 2.638 7.931 1.00 0.00 H new ATOM 0 HG23 THR A 12 -2.033 3.856 7.051 1.00 0.00 H new ATOM 163 N TRP A 13 -4.266 2.563 6.324 1.00 0.00 N ATOM 164 CA TRP A 13 -5.092 2.965 5.205 1.00 0.00 C ATOM 165 C TRP A 13 -6.314 2.082 5.158 1.00 0.00 C ATOM 166 O TRP A 13 -6.221 0.859 4.925 1.00 0.00 O ATOM 167 CB TRP A 13 -4.353 2.922 3.861 1.00 0.00 C ATOM 168 CG TRP A 13 -5.125 3.589 2.746 1.00 0.00 C ATOM 169 CD1 TRP A 13 -6.185 3.076 2.043 1.00 0.00 C ATOM 170 CD2 TRP A 13 -4.890 4.898 2.207 1.00 0.00 C ATOM 171 NE1 TRP A 13 -6.632 3.998 1.132 1.00 0.00 N ATOM 172 CE2 TRP A 13 -5.844 5.114 1.199 1.00 0.00 C ATOM 173 CE3 TRP A 13 -3.966 5.909 2.484 1.00 0.00 C ATOM 174 CZ2 TRP A 13 -5.900 6.296 0.468 1.00 0.00 C ATOM 175 CZ3 TRP A 13 -4.020 7.080 1.755 1.00 0.00 C ATOM 176 CH2 TRP A 13 -4.981 7.263 0.757 1.00 0.00 C ATOM 0 H TRP A 13 -3.414 2.059 6.079 1.00 0.00 H new ATOM 0 HA TRP A 13 -5.375 4.006 5.362 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -3.384 3.410 3.969 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -4.159 1.884 3.592 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -6.605 2.091 2.186 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -7.426 3.872 0.504 1.00 0.00 H new ATOM 0 HE3 TRP A 13 -3.222 5.776 3.256 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -6.644 6.443 -0.301 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 -3.309 7.867 1.959 1.00 0.00 H new ATOM 0 HH2 TRP A 13 -4.997 8.190 0.202 1.00 0.00 H new ATOM 187 N SER A 14 -7.435 2.672 5.376 1.00 0.00 N ATOM 188 CA SER A 14 -8.654 1.949 5.424 1.00 0.00 C ATOM 189 C SER A 14 -9.713 2.621 4.564 1.00 0.00 C ATOM 190 O SER A 14 -9.665 3.840 4.363 1.00 0.00 O ATOM 191 CB SER A 14 -9.087 1.806 6.887 1.00 0.00 C ATOM 192 OG SER A 14 -8.981 3.059 7.583 1.00 0.00 O ATOM 0 H SER A 14 -7.532 3.676 5.527 1.00 0.00 H new ATOM 0 HA SER A 14 -8.515 0.950 5.010 1.00 0.00 H new ATOM 0 HB2 SER A 14 -10.115 1.448 6.932 1.00 0.00 H new ATOM 0 HB3 SER A 14 -8.467 1.058 7.382 1.00 0.00 H new ATOM 0 HG SER A 14 -9.264 2.941 8.514 1.00 0.00 H new ATOM 198 N GLY A 15 -10.601 1.835 4.007 1.00 0.00 N ATOM 199 CA GLY A 15 -11.677 2.375 3.226 1.00 0.00 C ATOM 200 C GLY A 15 -11.475 2.175 1.750 1.00 0.00 C ATOM 201 O GLY A 15 -11.530 1.052 1.244 1.00 0.00 O ATOM 0 H GLY A 15 -10.597 0.818 4.082 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -12.613 1.904 3.528 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -11.774 3.440 3.435 1.00 0.00 H new ATOM 205 N HIS A 16 -11.209 3.239 1.063 1.00 0.00 N ATOM 206 CA HIS A 16 -11.050 3.206 -0.361 1.00 0.00 C ATOM 207 C HIS A 16 -9.775 3.944 -0.739 1.00 0.00 C ATOM 208 O HIS A 16 -9.287 4.789 0.019 1.00 0.00 O ATOM 209 CB HIS A 16 -12.301 3.836 -1.036 1.00 0.00 C ATOM 210 CG HIS A 16 -12.271 3.896 -2.544 1.00 0.00 C ATOM 211 ND1 HIS A 16 -12.653 2.861 -3.367 1.00 0.00 N ATOM 212 CD2 HIS A 16 -11.875 4.901 -3.367 1.00 0.00 C ATOM 213 CE1 HIS A 16 -12.474 3.254 -4.636 1.00 0.00 C ATOM 214 NE2 HIS A 16 -12.004 4.488 -4.685 1.00 0.00 N ATOM 0 H HIS A 16 -11.094 4.165 1.475 1.00 0.00 H new ATOM 0 HA HIS A 16 -10.963 2.177 -0.711 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -13.180 3.269 -0.731 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -12.426 4.849 -0.653 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -11.517 5.868 -3.046 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -12.685 2.644 -5.502 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -11.781 5.027 -5.522 1.00 0.00 H new ATOM 222 N CYS A 17 -9.230 3.615 -1.870 1.00 0.00 N ATOM 223 CA CYS A 17 -8.058 4.260 -2.368 1.00 0.00 C ATOM 224 C CYS A 17 -8.244 4.548 -3.833 1.00 0.00 C ATOM 225 O CYS A 17 -8.289 3.626 -4.652 1.00 0.00 O ATOM 226 CB CYS A 17 -6.831 3.388 -2.168 1.00 0.00 C ATOM 227 SG CYS A 17 -5.308 4.112 -2.832 1.00 0.00 S ATOM 0 H CYS A 17 -9.593 2.882 -2.479 1.00 0.00 H new ATOM 0 HA CYS A 17 -7.906 5.189 -1.819 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -6.699 3.200 -1.102 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -7.001 2.422 -2.643 1.00 0.00 H new ATOM 232 N GLY A 18 -8.423 5.800 -4.156 1.00 0.00 N ATOM 233 CA GLY A 18 -8.558 6.187 -5.532 1.00 0.00 C ATOM 234 C GLY A 18 -7.236 6.671 -6.086 1.00 0.00 C ATOM 235 O GLY A 18 -6.965 6.555 -7.284 1.00 0.00 O ATOM 0 H GLY A 18 -8.479 6.567 -3.486 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -8.916 5.341 -6.119 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -9.305 6.975 -5.621 1.00 0.00 H new ATOM 239 N SER A 19 -6.405 7.201 -5.219 1.00 0.00 N ATOM 240 CA SER A 19 -5.110 7.697 -5.597 1.00 0.00 C ATOM 241 C SER A 19 -4.012 6.924 -4.863 1.00 0.00 C ATOM 242 O SER A 19 -3.712 7.198 -3.694 1.00 0.00 O ATOM 243 CB SER A 19 -5.030 9.190 -5.289 1.00 0.00 C ATOM 244 OG SER A 19 -6.055 9.893 -5.979 1.00 0.00 O ATOM 0 H SER A 19 -6.614 7.299 -4.225 1.00 0.00 H new ATOM 0 HA SER A 19 -4.961 7.552 -6.667 1.00 0.00 H new ATOM 0 HB2 SER A 19 -5.128 9.352 -4.216 1.00 0.00 H new ATOM 0 HB3 SER A 19 -4.054 9.577 -5.582 1.00 0.00 H new ATOM 0 HG SER A 19 -5.993 10.849 -5.771 1.00 0.00 H new ATOM 250 N SER A 20 -3.431 5.961 -5.544 1.00 0.00 N ATOM 251 CA SER A 20 -2.414 5.101 -4.982 1.00 0.00 C ATOM 252 C SER A 20 -1.151 5.868 -4.553 1.00 0.00 C ATOM 253 O SER A 20 -0.459 5.470 -3.621 1.00 0.00 O ATOM 254 CB SER A 20 -2.092 4.008 -5.986 1.00 0.00 C ATOM 255 OG SER A 20 -1.838 4.571 -7.270 1.00 0.00 O ATOM 0 H SER A 20 -3.655 5.751 -6.517 1.00 0.00 H new ATOM 0 HA SER A 20 -2.805 4.657 -4.066 1.00 0.00 H new ATOM 0 HB2 SER A 20 -1.222 3.443 -5.651 1.00 0.00 H new ATOM 0 HB3 SER A 20 -2.924 3.306 -6.048 1.00 0.00 H new ATOM 0 HG SER A 20 -1.630 3.855 -7.906 1.00 0.00 H new ATOM 261 N SER A 21 -0.874 6.993 -5.185 1.00 0.00 N ATOM 262 CA SER A 21 0.299 7.747 -4.826 1.00 0.00 C ATOM 263 C SER A 21 0.125 8.440 -3.465 1.00 0.00 C ATOM 264 O SER A 21 1.108 8.854 -2.842 1.00 0.00 O ATOM 265 CB SER A 21 0.652 8.727 -5.919 1.00 0.00 C ATOM 266 OG SER A 21 0.770 8.040 -7.155 1.00 0.00 O ATOM 0 H SER A 21 -1.437 7.394 -5.935 1.00 0.00 H new ATOM 0 HA SER A 21 1.134 7.054 -4.720 1.00 0.00 H new ATOM 0 HB2 SER A 21 -0.115 9.498 -5.992 1.00 0.00 H new ATOM 0 HB3 SER A 21 1.589 9.231 -5.681 1.00 0.00 H new ATOM 0 HG SER A 21 0.997 8.678 -7.863 1.00 0.00 H new ATOM 272 N LYS A 22 -1.115 8.512 -2.983 1.00 0.00 N ATOM 273 CA LYS A 22 -1.385 9.079 -1.681 1.00 0.00 C ATOM 274 C LYS A 22 -1.007 8.090 -0.600 1.00 0.00 C ATOM 275 O LYS A 22 -0.375 8.458 0.383 1.00 0.00 O ATOM 276 CB LYS A 22 -2.853 9.510 -1.533 1.00 0.00 C ATOM 277 CG LYS A 22 -3.260 10.689 -2.416 1.00 0.00 C ATOM 278 CD LYS A 22 -2.520 11.982 -2.050 1.00 0.00 C ATOM 279 CE LYS A 22 -2.860 12.468 -0.636 1.00 0.00 C ATOM 280 NZ LYS A 22 -2.170 13.736 -0.299 1.00 0.00 N ATOM 0 H LYS A 22 -1.942 8.183 -3.481 1.00 0.00 H new ATOM 0 HA LYS A 22 -0.777 9.977 -1.575 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -3.493 8.659 -1.767 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -3.038 9.772 -0.491 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -3.060 10.443 -3.459 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -4.334 10.852 -2.327 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -1.445 11.817 -2.126 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -2.775 12.760 -2.770 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -3.938 12.609 -0.551 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -2.581 11.701 0.087 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -2.429 14.027 0.665 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -1.141 13.596 -0.354 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -2.455 14.476 -0.972 1.00 0.00 H new ATOM 294 N CYS A 23 -1.341 6.821 -0.796 1.00 0.00 N ATOM 295 CA CYS A 23 -0.988 5.815 0.196 1.00 0.00 C ATOM 296 C CYS A 23 0.502 5.522 0.091 1.00 0.00 C ATOM 297 O CYS A 23 1.160 5.198 1.084 1.00 0.00 O ATOM 298 CB CYS A 23 -1.791 4.535 0.021 1.00 0.00 C ATOM 299 SG CYS A 23 -1.339 3.572 -1.437 1.00 0.00 S ATOM 0 H CYS A 23 -1.843 6.470 -1.611 1.00 0.00 H new ATOM 0 HA CYS A 23 -1.226 6.207 1.185 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -1.661 3.914 0.907 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -2.849 4.789 -0.039 1.00 0.00 H new ATOM 304 N SER A 24 1.028 5.659 -1.125 1.00 0.00 N ATOM 305 CA SER A 24 2.437 5.540 -1.377 1.00 0.00 C ATOM 306 C SER A 24 3.157 6.609 -0.564 1.00 0.00 C ATOM 307 O SER A 24 4.127 6.319 0.134 1.00 0.00 O ATOM 308 CB SER A 24 2.708 5.730 -2.872 1.00 0.00 C ATOM 309 OG SER A 24 4.057 5.489 -3.215 1.00 0.00 O ATOM 0 H SER A 24 0.474 5.857 -1.958 1.00 0.00 H new ATOM 0 HA SER A 24 2.797 4.553 -1.087 1.00 0.00 H new ATOM 0 HB2 SER A 24 2.067 5.058 -3.442 1.00 0.00 H new ATOM 0 HB3 SER A 24 2.440 6.747 -3.160 1.00 0.00 H new ATOM 0 HG SER A 24 4.178 5.621 -4.178 1.00 0.00 H new ATOM 315 N GLN A 25 2.637 7.844 -0.617 1.00 0.00 N ATOM 316 CA GLN A 25 3.192 8.940 0.144 1.00 0.00 C ATOM 317 C GLN A 25 3.082 8.640 1.622 1.00 0.00 C ATOM 318 O GLN A 25 4.046 8.812 2.349 1.00 0.00 O ATOM 319 CB GLN A 25 2.498 10.268 -0.185 1.00 0.00 C ATOM 320 CG GLN A 25 3.067 11.469 0.571 1.00 0.00 C ATOM 321 CD GLN A 25 4.543 11.698 0.284 1.00 0.00 C ATOM 322 OE1 GLN A 25 4.903 12.424 -0.648 1.00 0.00 O ATOM 323 NE2 GLN A 25 5.402 11.090 1.065 1.00 0.00 N ATOM 0 H GLN A 25 1.829 8.095 -1.186 1.00 0.00 H new ATOM 0 HA GLN A 25 4.242 9.045 -0.129 1.00 0.00 H new ATOM 0 HB2 GLN A 25 2.580 10.454 -1.256 1.00 0.00 H new ATOM 0 HB3 GLN A 25 1.436 10.178 0.043 1.00 0.00 H new ATOM 0 HG2 GLN A 25 2.505 12.363 0.300 1.00 0.00 H new ATOM 0 HG3 GLN A 25 2.928 11.318 1.642 1.00 0.00 H new ATOM 0 HE21 GLN A 25 5.069 10.498 1.826 1.00 0.00 H new ATOM 0 HE22 GLN A 25 6.403 11.209 0.912 1.00 0.00 H new ATOM 332 N GLN A 26 1.906 8.175 2.036 1.00 0.00 N ATOM 333 CA GLN A 26 1.650 7.768 3.415 1.00 0.00 C ATOM 334 C GLN A 26 2.723 6.795 3.895 1.00 0.00 C ATOM 335 O GLN A 26 3.383 7.035 4.902 1.00 0.00 O ATOM 336 CB GLN A 26 0.285 7.083 3.519 1.00 0.00 C ATOM 337 CG GLN A 26 -0.004 6.505 4.892 1.00 0.00 C ATOM 338 CD GLN A 26 -1.195 5.591 4.903 1.00 0.00 C ATOM 339 OE1 GLN A 26 -0.958 4.331 4.648 1.00 0.00 O flip ATOM 340 NE2 GLN A 26 -2.319 6.010 5.132 1.00 0.00 N flip ATOM 0 H GLN A 26 1.099 8.069 1.421 1.00 0.00 H new ATOM 0 HA GLN A 26 1.665 8.662 4.038 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -0.493 7.803 3.266 1.00 0.00 H new ATOM 0 HB3 GLN A 26 0.232 6.284 2.780 1.00 0.00 H new ATOM 0 HG2 GLN A 26 0.871 5.957 5.241 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -0.172 7.320 5.596 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -2.464 7.001 5.327 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -3.113 5.369 5.128 1.00 0.00 H new ATOM 349 N CYS A 27 2.905 5.721 3.162 1.00 0.00 N ATOM 350 CA CYS A 27 3.865 4.713 3.521 1.00 0.00 C ATOM 351 C CYS A 27 5.299 5.211 3.449 1.00 0.00 C ATOM 352 O CYS A 27 6.067 4.956 4.358 1.00 0.00 O ATOM 353 CB CYS A 27 3.655 3.424 2.731 1.00 0.00 C ATOM 354 SG CYS A 27 2.114 2.558 3.173 1.00 0.00 S ATOM 0 H CYS A 27 2.391 5.525 2.303 1.00 0.00 H new ATOM 0 HA CYS A 27 3.687 4.476 4.570 1.00 0.00 H new ATOM 0 HB2 CYS A 27 3.642 3.656 1.666 1.00 0.00 H new ATOM 0 HB3 CYS A 27 4.501 2.758 2.902 1.00 0.00 H new ATOM 359 N LYS A 28 5.653 5.959 2.408 1.00 0.00 N ATOM 360 CA LYS A 28 7.024 6.490 2.298 1.00 0.00 C ATOM 361 C LYS A 28 7.318 7.539 3.376 1.00 0.00 C ATOM 362 O LYS A 28 8.480 7.784 3.718 1.00 0.00 O ATOM 363 CB LYS A 28 7.291 7.112 0.929 1.00 0.00 C ATOM 364 CG LYS A 28 7.278 6.142 -0.242 1.00 0.00 C ATOM 365 CD LYS A 28 7.525 6.850 -1.574 1.00 0.00 C ATOM 366 CE LYS A 28 6.381 7.790 -1.936 1.00 0.00 C ATOM 367 NZ LYS A 28 6.626 8.510 -3.198 1.00 0.00 N ATOM 0 H LYS A 28 5.031 6.212 1.640 1.00 0.00 H new ATOM 0 HA LYS A 28 7.684 5.633 2.437 1.00 0.00 H new ATOM 0 HB2 LYS A 28 6.543 7.884 0.748 1.00 0.00 H new ATOM 0 HB3 LYS A 28 8.261 7.608 0.957 1.00 0.00 H new ATOM 0 HG2 LYS A 28 8.042 5.379 -0.090 1.00 0.00 H new ATOM 0 HG3 LYS A 28 6.317 5.629 -0.277 1.00 0.00 H new ATOM 0 HD2 LYS A 28 8.456 7.415 -1.518 1.00 0.00 H new ATOM 0 HD3 LYS A 28 7.649 6.108 -2.363 1.00 0.00 H new ATOM 0 HE2 LYS A 28 5.457 7.218 -2.020 1.00 0.00 H new ATOM 0 HE3 LYS A 28 6.238 8.511 -1.131 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 5.821 9.136 -3.402 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 7.493 9.077 -3.111 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 6.737 7.825 -3.973 1.00 0.00 H new ATOM 381 N ASP A 29 6.282 8.168 3.883 1.00 0.00 N ATOM 382 CA ASP A 29 6.442 9.209 4.887 1.00 0.00 C ATOM 383 C ASP A 29 6.428 8.636 6.288 1.00 0.00 C ATOM 384 O ASP A 29 7.405 8.768 7.027 1.00 0.00 O ATOM 385 CB ASP A 29 5.346 10.272 4.759 1.00 0.00 C ATOM 386 CG ASP A 29 5.541 11.432 5.708 1.00 0.00 C ATOM 387 OD1 ASP A 29 5.091 11.366 6.861 1.00 0.00 O ATOM 388 OD2 ASP A 29 6.151 12.457 5.289 1.00 0.00 O ATOM 0 H ASP A 29 5.315 7.980 3.619 1.00 0.00 H new ATOM 0 HA ASP A 29 7.412 9.674 4.710 1.00 0.00 H new ATOM 0 HB2 ASP A 29 5.326 10.646 3.735 1.00 0.00 H new ATOM 0 HB3 ASP A 29 4.376 9.812 4.949 1.00 0.00 H new ATOM 393 N ARG A 30 5.335 7.971 6.634 1.00 0.00 N ATOM 394 CA ARG A 30 5.144 7.451 7.982 1.00 0.00 C ATOM 395 C ARG A 30 6.012 6.234 8.213 1.00 0.00 C ATOM 396 O ARG A 30 6.595 6.062 9.280 1.00 0.00 O ATOM 397 CB ARG A 30 3.696 7.007 8.221 1.00 0.00 C ATOM 398 CG ARG A 30 2.602 8.012 7.919 1.00 0.00 C ATOM 399 CD ARG A 30 1.243 7.411 8.261 1.00 0.00 C ATOM 400 NE ARG A 30 0.120 8.235 7.801 1.00 0.00 N ATOM 401 CZ ARG A 30 -1.163 8.082 8.173 1.00 0.00 C ATOM 402 NH1 ARG A 30 -1.493 7.229 9.141 1.00 0.00 N ATOM 403 NH2 ARG A 30 -2.105 8.824 7.599 1.00 0.00 N ATOM 0 H ARG A 30 4.563 7.778 5.996 1.00 0.00 H new ATOM 0 HA ARG A 30 5.408 8.262 8.660 1.00 0.00 H new ATOM 0 HB2 ARG A 30 3.512 6.117 7.619 1.00 0.00 H new ATOM 0 HB3 ARG A 30 3.602 6.710 9.266 1.00 0.00 H new ATOM 0 HG2 ARG A 30 2.763 8.923 8.495 1.00 0.00 H new ATOM 0 HG3 ARG A 30 2.632 8.291 6.866 1.00 0.00 H new ATOM 0 HD2 ARG A 30 1.167 6.420 7.813 1.00 0.00 H new ATOM 0 HD3 ARG A 30 1.171 7.279 9.341 1.00 0.00 H new ATOM 0 HE ARG A 30 0.330 8.987 7.144 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -0.769 6.683 9.609 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -2.470 7.121 9.415 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -1.852 9.504 6.882 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -3.080 8.714 7.876 1.00 0.00 H new ATOM 417 N GLU A 31 6.105 5.400 7.206 1.00 0.00 N ATOM 418 CA GLU A 31 6.750 4.126 7.334 1.00 0.00 C ATOM 419 C GLU A 31 8.060 4.118 6.572 1.00 0.00 C ATOM 420 O GLU A 31 8.495 5.146 6.035 1.00 0.00 O ATOM 421 CB GLU A 31 5.830 3.054 6.768 1.00 0.00 C ATOM 422 CG GLU A 31 4.512 2.884 7.491 1.00 0.00 C ATOM 423 CD GLU A 31 4.676 2.355 8.888 1.00 0.00 C ATOM 424 OE1 GLU A 31 5.021 1.163 9.051 1.00 0.00 O ATOM 425 OE2 GLU A 31 4.446 3.098 9.847 1.00 0.00 O ATOM 0 H GLU A 31 5.733 5.590 6.275 1.00 0.00 H new ATOM 0 HA GLU A 31 6.957 3.931 8.386 1.00 0.00 H new ATOM 0 HB2 GLU A 31 5.625 3.289 5.724 1.00 0.00 H new ATOM 0 HB3 GLU A 31 6.359 2.101 6.782 1.00 0.00 H new ATOM 0 HG2 GLU A 31 3.998 3.844 7.529 1.00 0.00 H new ATOM 0 HG3 GLU A 31 3.877 2.205 6.923 1.00 0.00 H new ATOM 432 N HIS A 32 8.663 2.964 6.494 1.00 0.00 N ATOM 433 CA HIS A 32 9.931 2.787 5.820 1.00 0.00 C ATOM 434 C HIS A 32 9.751 2.135 4.453 1.00 0.00 C ATOM 435 O HIS A 32 10.677 1.513 3.923 1.00 0.00 O ATOM 436 CB HIS A 32 10.879 1.951 6.694 1.00 0.00 C ATOM 437 CG HIS A 32 11.291 2.642 7.960 1.00 0.00 C ATOM 438 ND1 HIS A 32 12.464 3.344 8.105 1.00 0.00 N ATOM 439 CD2 HIS A 32 10.653 2.739 9.150 1.00 0.00 C ATOM 440 CE1 HIS A 32 12.508 3.838 9.342 1.00 0.00 C ATOM 441 NE2 HIS A 32 11.426 3.501 10.023 1.00 0.00 N ATOM 0 H HIS A 32 8.288 2.107 6.900 1.00 0.00 H new ATOM 0 HA HIS A 32 10.369 3.772 5.660 1.00 0.00 H new ATOM 0 HB2 HIS A 32 10.392 1.009 6.946 1.00 0.00 H new ATOM 0 HB3 HIS A 32 11.770 1.705 6.117 1.00 0.00 H new ATOM 0 HD2 HIS A 32 9.697 2.296 9.385 1.00 0.00 H new ATOM 0 HE1 HIS A 32 13.319 4.434 9.735 1.00 0.00 H new ATOM 0 HE2 HIS A 32 11.204 3.748 10.987 1.00 0.00 H new ATOM 449 N PHE A 33 8.596 2.326 3.845 1.00 0.00 N ATOM 450 CA PHE A 33 8.334 1.715 2.552 1.00 0.00 C ATOM 451 C PHE A 33 8.763 2.652 1.454 1.00 0.00 C ATOM 452 O PHE A 33 7.939 3.319 0.830 1.00 0.00 O ATOM 453 CB PHE A 33 6.863 1.328 2.373 1.00 0.00 C ATOM 454 CG PHE A 33 6.363 0.293 3.339 1.00 0.00 C ATOM 455 CD1 PHE A 33 6.620 -1.037 3.126 1.00 0.00 C ATOM 456 CD2 PHE A 33 5.626 0.650 4.446 1.00 0.00 C ATOM 457 CE1 PHE A 33 6.157 -1.995 3.996 1.00 0.00 C ATOM 458 CE2 PHE A 33 5.159 -0.302 5.326 1.00 0.00 C ATOM 459 CZ PHE A 33 5.425 -1.628 5.101 1.00 0.00 C ATOM 0 H PHE A 33 7.833 2.891 4.217 1.00 0.00 H new ATOM 0 HA PHE A 33 8.913 0.793 2.501 1.00 0.00 H new ATOM 0 HB2 PHE A 33 6.251 2.224 2.474 1.00 0.00 H new ATOM 0 HB3 PHE A 33 6.720 0.957 1.358 1.00 0.00 H new ATOM 0 HD1 PHE A 33 7.195 -1.336 2.262 1.00 0.00 H new ATOM 0 HD2 PHE A 33 5.411 1.693 4.627 1.00 0.00 H new ATOM 0 HE1 PHE A 33 6.368 -3.038 3.812 1.00 0.00 H new ATOM 0 HE2 PHE A 33 4.585 -0.004 6.191 1.00 0.00 H new ATOM 0 HZ PHE A 33 5.062 -2.379 5.787 1.00 0.00 H new ATOM 469 N ALA A 34 10.062 2.711 1.236 1.00 0.00 N ATOM 470 CA ALA A 34 10.665 3.627 0.271 1.00 0.00 C ATOM 471 C ALA A 34 10.257 3.310 -1.157 1.00 0.00 C ATOM 472 O ALA A 34 10.371 4.148 -2.044 1.00 0.00 O ATOM 473 CB ALA A 34 12.173 3.603 0.398 1.00 0.00 C ATOM 0 H ALA A 34 10.738 2.123 1.724 1.00 0.00 H new ATOM 0 HA ALA A 34 10.295 4.626 0.501 1.00 0.00 H new ATOM 0 HB1 ALA A 34 12.610 4.290 -0.327 1.00 0.00 H new ATOM 0 HB2 ALA A 34 12.458 3.908 1.405 1.00 0.00 H new ATOM 0 HB3 ALA A 34 12.538 2.594 0.207 1.00 0.00 H new ATOM 479 N TYR A 35 9.769 2.112 -1.371 1.00 0.00 N ATOM 480 CA TYR A 35 9.359 1.688 -2.687 1.00 0.00 C ATOM 481 C TYR A 35 7.926 2.098 -2.982 1.00 0.00 C ATOM 482 O TYR A 35 7.425 1.889 -4.091 1.00 0.00 O ATOM 483 CB TYR A 35 9.587 0.180 -2.878 1.00 0.00 C ATOM 484 CG TYR A 35 11.057 -0.184 -2.896 1.00 0.00 C ATOM 485 CD1 TYR A 35 11.758 -0.423 -1.723 1.00 0.00 C ATOM 486 CD2 TYR A 35 11.755 -0.237 -4.091 1.00 0.00 C ATOM 487 CE1 TYR A 35 13.103 -0.698 -1.744 1.00 0.00 C ATOM 488 CE2 TYR A 35 13.101 -0.527 -4.120 1.00 0.00 C ATOM 489 CZ TYR A 35 13.767 -0.753 -2.944 1.00 0.00 C ATOM 490 OH TYR A 35 15.107 -1.008 -2.964 1.00 0.00 O ATOM 0 H TYR A 35 9.646 1.408 -0.643 1.00 0.00 H new ATOM 0 HA TYR A 35 9.986 2.200 -3.417 1.00 0.00 H new ATOM 0 HB2 TYR A 35 9.091 -0.364 -2.075 1.00 0.00 H new ATOM 0 HB3 TYR A 35 9.125 -0.139 -3.812 1.00 0.00 H new ATOM 0 HD1 TYR A 35 11.237 -0.392 -0.777 1.00 0.00 H new ATOM 0 HD2 TYR A 35 11.234 -0.047 -5.018 1.00 0.00 H new ATOM 0 HE1 TYR A 35 13.636 -0.870 -0.821 1.00 0.00 H new ATOM 0 HE2 TYR A 35 13.627 -0.576 -5.062 1.00 0.00 H new ATOM 0 HH TYR A 35 15.347 -1.556 -2.188 1.00 0.00 H new ATOM 500 N GLY A 36 7.279 2.713 -2.006 1.00 0.00 N ATOM 501 CA GLY A 36 5.937 3.194 -2.201 1.00 0.00 C ATOM 502 C GLY A 36 4.915 2.110 -2.022 1.00 0.00 C ATOM 503 O GLY A 36 5.189 1.099 -1.377 1.00 0.00 O ATOM 0 H GLY A 36 7.666 2.887 -1.078 1.00 0.00 H new ATOM 0 HA2 GLY A 36 5.736 4.001 -1.496 1.00 0.00 H new ATOM 0 HA3 GLY A 36 5.846 3.615 -3.202 1.00 0.00 H new ATOM 507 N GLY A 37 3.760 2.299 -2.593 1.00 0.00 N ATOM 508 CA GLY A 37 2.710 1.338 -2.474 1.00 0.00 C ATOM 509 C GLY A 37 1.725 1.487 -3.581 1.00 0.00 C ATOM 510 O GLY A 37 1.790 2.464 -4.335 1.00 0.00 O ATOM 0 H GLY A 37 3.524 3.120 -3.150 1.00 0.00 H new ATOM 0 HA2 GLY A 37 3.129 0.332 -2.488 1.00 0.00 H new ATOM 0 HA3 GLY A 37 2.207 1.460 -1.515 1.00 0.00 H new ATOM 514 N ALA A 38 0.843 0.537 -3.707 1.00 0.00 N ATOM 515 CA ALA A 38 -0.170 0.558 -4.729 1.00 0.00 C ATOM 516 C ALA A 38 -1.459 0.034 -4.158 1.00 0.00 C ATOM 517 O ALA A 38 -1.450 -0.799 -3.244 1.00 0.00 O ATOM 518 CB ALA A 38 0.254 -0.259 -5.939 1.00 0.00 C ATOM 0 H ALA A 38 0.804 -0.281 -3.100 1.00 0.00 H new ATOM 0 HA ALA A 38 -0.313 1.585 -5.064 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -0.531 -0.225 -6.694 1.00 0.00 H new ATOM 0 HB2 ALA A 38 1.174 0.154 -6.353 1.00 0.00 H new ATOM 0 HB3 ALA A 38 0.423 -1.293 -5.639 1.00 0.00 H new ATOM 524 N CYS A 39 -2.545 0.495 -4.679 1.00 0.00 N ATOM 525 CA CYS A 39 -3.835 0.125 -4.179 1.00 0.00 C ATOM 526 C CYS A 39 -4.482 -0.898 -5.069 1.00 0.00 C ATOM 527 O CYS A 39 -4.405 -0.811 -6.303 1.00 0.00 O ATOM 528 CB CYS A 39 -4.714 1.358 -4.023 1.00 0.00 C ATOM 529 SG CYS A 39 -4.015 2.565 -2.861 1.00 0.00 S ATOM 0 H CYS A 39 -2.568 1.142 -5.467 1.00 0.00 H new ATOM 0 HA CYS A 39 -3.709 -0.329 -3.196 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -4.848 1.830 -4.996 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -5.702 1.055 -3.677 1.00 0.00 H new ATOM 534 N HIS A 40 -5.085 -1.874 -4.460 1.00 0.00 N ATOM 535 CA HIS A 40 -5.757 -2.921 -5.166 1.00 0.00 C ATOM 536 C HIS A 40 -6.958 -3.308 -4.326 1.00 0.00 C ATOM 537 O HIS A 40 -6.896 -3.242 -3.084 1.00 0.00 O ATOM 538 CB HIS A 40 -4.799 -4.123 -5.348 1.00 0.00 C ATOM 539 CG HIS A 40 -5.256 -5.175 -6.330 1.00 0.00 C ATOM 540 ND1 HIS A 40 -6.265 -6.070 -6.256 1.00 0.00 N flip ATOM 541 CD2 HIS A 40 -4.624 -5.424 -7.528 1.00 0.00 C flip ATOM 542 CE1 HIS A 40 -6.262 -6.866 -7.396 1.00 0.00 C flip ATOM 543 NE2 HIS A 40 -5.255 -6.436 -8.131 1.00 0.00 N flip ATOM 0 H HIS A 40 -5.124 -1.966 -3.445 1.00 0.00 H new ATOM 0 HA HIS A 40 -6.073 -2.601 -6.159 1.00 0.00 H new ATOM 0 HB2 HIS A 40 -3.829 -3.746 -5.671 1.00 0.00 H new ATOM 0 HB3 HIS A 40 -4.650 -4.597 -4.378 1.00 0.00 H new ATOM 0 HD1 HIS A 40 -6.926 -6.150 -5.484 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -3.766 -4.893 -7.914 1.00 0.00 H new ATOM 0 HE1 HIS A 40 -6.943 -7.670 -7.631 1.00 0.00 H new ATOM 551 N TYR A 41 -8.051 -3.624 -4.957 1.00 0.00 N ATOM 552 CA TYR A 41 -9.214 -4.035 -4.230 1.00 0.00 C ATOM 553 C TYR A 41 -9.060 -5.442 -3.712 1.00 0.00 C ATOM 554 O TYR A 41 -8.658 -6.355 -4.429 1.00 0.00 O ATOM 555 CB TYR A 41 -10.498 -3.904 -5.053 1.00 0.00 C ATOM 556 CG TYR A 41 -11.731 -4.402 -4.313 1.00 0.00 C ATOM 557 CD1 TYR A 41 -12.306 -3.657 -3.297 1.00 0.00 C ATOM 558 CD2 TYR A 41 -12.296 -5.633 -4.617 1.00 0.00 C ATOM 559 CE1 TYR A 41 -13.405 -4.118 -2.610 1.00 0.00 C ATOM 560 CE2 TYR A 41 -13.390 -6.100 -3.935 1.00 0.00 C ATOM 561 CZ TYR A 41 -13.944 -5.341 -2.932 1.00 0.00 C ATOM 562 OH TYR A 41 -15.035 -5.814 -2.241 1.00 0.00 O ATOM 0 H TYR A 41 -8.161 -3.605 -5.971 1.00 0.00 H new ATOM 0 HA TYR A 41 -9.305 -3.357 -3.382 1.00 0.00 H new ATOM 0 HB2 TYR A 41 -10.643 -2.859 -5.327 1.00 0.00 H new ATOM 0 HB3 TYR A 41 -10.387 -4.464 -5.981 1.00 0.00 H new ATOM 0 HD1 TYR A 41 -11.884 -2.697 -3.039 1.00 0.00 H new ATOM 0 HD2 TYR A 41 -11.866 -6.234 -5.405 1.00 0.00 H new ATOM 0 HE1 TYR A 41 -13.842 -3.522 -1.822 1.00 0.00 H new ATOM 0 HE2 TYR A 41 -13.815 -7.061 -4.185 1.00 0.00 H new ATOM 0 HH TYR A 41 -15.291 -6.691 -2.595 1.00 0.00 H new ATOM 572 N GLN A 42 -9.354 -5.597 -2.482 1.00 0.00 N ATOM 573 CA GLN A 42 -9.376 -6.852 -1.847 1.00 0.00 C ATOM 574 C GLN A 42 -10.601 -6.818 -1.005 1.00 0.00 C ATOM 575 O GLN A 42 -11.004 -5.749 -0.605 1.00 0.00 O ATOM 576 CB GLN A 42 -8.123 -7.037 -0.995 1.00 0.00 C ATOM 577 CG GLN A 42 -8.062 -8.375 -0.286 1.00 0.00 C ATOM 578 CD GLN A 42 -6.762 -8.616 0.439 1.00 0.00 C ATOM 579 OE1 GLN A 42 -6.107 -7.693 0.917 1.00 0.00 O ATOM 580 NE2 GLN A 42 -6.374 -9.855 0.523 1.00 0.00 N ATOM 0 H GLN A 42 -9.596 -4.822 -1.865 1.00 0.00 H new ATOM 0 HA GLN A 42 -9.389 -7.683 -2.552 1.00 0.00 H new ATOM 0 HB2 GLN A 42 -7.243 -6.932 -1.630 1.00 0.00 H new ATOM 0 HB3 GLN A 42 -8.078 -6.240 -0.253 1.00 0.00 H new ATOM 0 HG2 GLN A 42 -8.883 -8.436 0.428 1.00 0.00 H new ATOM 0 HG3 GLN A 42 -8.214 -9.170 -1.015 1.00 0.00 H new ATOM 0 HE21 GLN A 42 -6.943 -10.596 0.114 1.00 0.00 H new ATOM 0 HE22 GLN A 42 -5.501 -10.085 0.997 1.00 0.00 H new ATOM 589 N PHE A 43 -11.234 -7.917 -0.792 1.00 0.00 N ATOM 590 CA PHE A 43 -12.412 -7.911 0.029 1.00 0.00 C ATOM 591 C PHE A 43 -12.037 -7.480 1.462 1.00 0.00 C ATOM 592 O PHE A 43 -11.059 -7.981 2.008 1.00 0.00 O ATOM 593 CB PHE A 43 -13.096 -9.283 0.017 1.00 0.00 C ATOM 594 CG PHE A 43 -14.354 -9.328 0.836 1.00 0.00 C ATOM 595 CD1 PHE A 43 -15.531 -8.799 0.341 1.00 0.00 C ATOM 596 CD2 PHE A 43 -14.353 -9.871 2.107 1.00 0.00 C ATOM 597 CE1 PHE A 43 -16.679 -8.814 1.094 1.00 0.00 C ATOM 598 CE2 PHE A 43 -15.498 -9.884 2.865 1.00 0.00 C ATOM 599 CZ PHE A 43 -16.662 -9.357 2.359 1.00 0.00 C ATOM 0 H PHE A 43 -10.967 -8.828 -1.166 1.00 0.00 H new ATOM 0 HA PHE A 43 -13.126 -7.194 -0.375 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -13.331 -9.555 -1.012 1.00 0.00 H new ATOM 0 HB3 PHE A 43 -12.399 -10.032 0.393 1.00 0.00 H new ATOM 0 HD1 PHE A 43 -15.548 -8.369 -0.650 1.00 0.00 H new ATOM 0 HD2 PHE A 43 -13.442 -10.290 2.508 1.00 0.00 H new ATOM 0 HE1 PHE A 43 -17.593 -8.401 0.695 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -15.484 -10.308 3.858 1.00 0.00 H new ATOM 0 HZ PHE A 43 -17.563 -9.369 2.954 1.00 0.00 H new ATOM 609 N PRO A 44 -12.783 -6.534 2.080 1.00 0.00 N ATOM 610 CA PRO A 44 -13.948 -5.867 1.486 1.00 0.00 C ATOM 611 C PRO A 44 -13.695 -4.402 1.046 1.00 0.00 C ATOM 612 O PRO A 44 -14.643 -3.681 0.716 1.00 0.00 O ATOM 613 CB PRO A 44 -14.893 -5.862 2.685 1.00 0.00 C ATOM 614 CG PRO A 44 -13.991 -5.642 3.875 1.00 0.00 C ATOM 615 CD PRO A 44 -12.597 -6.092 3.468 1.00 0.00 C ATOM 0 HA PRO A 44 -14.287 -6.363 0.576 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -15.638 -5.071 2.600 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -15.436 -6.804 2.767 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -13.987 -4.592 4.166 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -14.343 -6.210 4.736 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -11.874 -5.279 3.539 1.00 0.00 H new ATOM 0 HD3 PRO A 44 -12.232 -6.899 4.103 1.00 0.00 H new ATOM 623 N SER A 45 -12.452 -3.983 0.995 1.00 0.00 N ATOM 624 CA SER A 45 -12.135 -2.590 0.740 1.00 0.00 C ATOM 625 C SER A 45 -10.837 -2.431 -0.080 1.00 0.00 C ATOM 626 O SER A 45 -9.998 -3.338 -0.114 1.00 0.00 O ATOM 627 CB SER A 45 -12.034 -1.880 2.089 1.00 0.00 C ATOM 628 OG SER A 45 -11.163 -2.592 2.970 1.00 0.00 O ATOM 0 H SER A 45 -11.639 -4.585 1.127 1.00 0.00 H new ATOM 0 HA SER A 45 -12.923 -2.141 0.136 1.00 0.00 H new ATOM 0 HB2 SER A 45 -11.663 -0.865 1.945 1.00 0.00 H new ATOM 0 HB3 SER A 45 -13.024 -1.797 2.537 1.00 0.00 H new ATOM 0 HG SER A 45 -11.110 -2.121 3.828 1.00 0.00 H new ATOM 634 N VAL A 46 -10.663 -1.288 -0.729 1.00 0.00 N ATOM 635 CA VAL A 46 -9.472 -1.065 -1.530 1.00 0.00 C ATOM 636 C VAL A 46 -8.293 -0.826 -0.613 1.00 0.00 C ATOM 637 O VAL A 46 -8.222 0.188 0.092 1.00 0.00 O ATOM 638 CB VAL A 46 -9.619 0.105 -2.533 1.00 0.00 C ATOM 639 CG1 VAL A 46 -8.349 0.247 -3.362 1.00 0.00 C ATOM 640 CG2 VAL A 46 -10.810 -0.121 -3.445 1.00 0.00 C ATOM 0 H VAL A 46 -11.323 -0.511 -0.716 1.00 0.00 H new ATOM 0 HA VAL A 46 -9.312 -1.961 -2.131 1.00 0.00 H new ATOM 0 HB VAL A 46 -9.782 1.024 -1.970 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -8.463 1.073 -4.064 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -7.504 0.446 -2.702 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -8.169 -0.676 -3.913 1.00 0.00 H new ATOM 0 HG21 VAL A 46 -10.897 0.712 -4.143 1.00 0.00 H new ATOM 0 HG22 VAL A 46 -10.671 -1.048 -4.002 1.00 0.00 H new ATOM 0 HG23 VAL A 46 -11.719 -0.189 -2.847 1.00 0.00 H new ATOM 650 N LYS A 47 -7.383 -1.746 -0.631 1.00 0.00 N ATOM 651 CA LYS A 47 -6.284 -1.735 0.267 1.00 0.00 C ATOM 652 C LYS A 47 -5.026 -1.296 -0.453 1.00 0.00 C ATOM 653 O LYS A 47 -4.848 -1.584 -1.639 1.00 0.00 O ATOM 654 CB LYS A 47 -6.121 -3.142 0.876 1.00 0.00 C ATOM 655 CG LYS A 47 -5.033 -3.287 1.939 1.00 0.00 C ATOM 656 CD LYS A 47 -5.271 -2.391 3.155 1.00 0.00 C ATOM 657 CE LYS A 47 -6.583 -2.707 3.871 1.00 0.00 C ATOM 658 NZ LYS A 47 -6.753 -1.883 5.086 1.00 0.00 N ATOM 0 H LYS A 47 -7.386 -2.534 -1.279 1.00 0.00 H new ATOM 0 HA LYS A 47 -6.467 -1.023 1.072 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -7.073 -3.439 1.315 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -5.910 -3.844 0.069 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -4.984 -4.327 2.263 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -4.066 -3.045 1.498 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -4.443 -2.507 3.854 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -5.277 -1.348 2.838 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -7.419 -2.533 3.193 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -6.606 -3.763 4.141 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -7.765 -1.807 5.315 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -6.250 -2.328 5.880 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -6.364 -0.933 4.919 1.00 0.00 H new ATOM 672 N CYS A 48 -4.199 -0.558 0.230 1.00 0.00 N ATOM 673 CA CYS A 48 -2.935 -0.182 -0.310 1.00 0.00 C ATOM 674 C CYS A 48 -1.902 -1.135 0.199 1.00 0.00 C ATOM 675 O CYS A 48 -1.851 -1.431 1.407 1.00 0.00 O ATOM 676 CB CYS A 48 -2.548 1.243 0.055 1.00 0.00 C ATOM 677 SG CYS A 48 -0.948 1.756 -0.659 1.00 0.00 S ATOM 0 H CYS A 48 -4.384 -0.205 1.169 1.00 0.00 H new ATOM 0 HA CYS A 48 -3.001 -0.222 -1.397 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -3.327 1.924 -0.288 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -2.501 1.334 1.140 1.00 0.00 H new ATOM 682 N PHE A 49 -1.137 -1.652 -0.694 1.00 0.00 N ATOM 683 CA PHE A 49 -0.097 -2.553 -0.380 1.00 0.00 C ATOM 684 C PHE A 49 1.216 -1.854 -0.645 1.00 0.00 C ATOM 685 O PHE A 49 1.580 -1.594 -1.807 1.00 0.00 O ATOM 686 CB PHE A 49 -0.208 -3.825 -1.214 1.00 0.00 C ATOM 687 CG PHE A 49 -1.520 -4.566 -1.076 1.00 0.00 C ATOM 688 CD1 PHE A 49 -2.651 -4.161 -1.776 1.00 0.00 C ATOM 689 CD2 PHE A 49 -1.617 -5.664 -0.246 1.00 0.00 C ATOM 690 CE1 PHE A 49 -3.847 -4.839 -1.643 1.00 0.00 C ATOM 691 CE2 PHE A 49 -2.811 -6.347 -0.112 1.00 0.00 C ATOM 692 CZ PHE A 49 -3.926 -5.933 -0.809 1.00 0.00 C ATOM 0 H PHE A 49 -1.223 -1.452 -1.690 1.00 0.00 H new ATOM 0 HA PHE A 49 -0.163 -2.849 0.667 1.00 0.00 H new ATOM 0 HB2 PHE A 49 -0.061 -3.568 -2.263 1.00 0.00 H new ATOM 0 HB3 PHE A 49 0.603 -4.497 -0.934 1.00 0.00 H new ATOM 0 HD1 PHE A 49 -2.594 -3.305 -2.432 1.00 0.00 H new ATOM 0 HD2 PHE A 49 -0.749 -5.994 0.306 1.00 0.00 H new ATOM 0 HE1 PHE A 49 -4.718 -4.512 -2.191 1.00 0.00 H new ATOM 0 HE2 PHE A 49 -2.871 -7.206 0.540 1.00 0.00 H new ATOM 0 HZ PHE A 49 -4.860 -6.465 -0.702 1.00 0.00 H new ATOM 702 N CYS A 50 1.884 -1.514 0.408 1.00 0.00 N ATOM 703 CA CYS A 50 3.118 -0.787 0.349 1.00 0.00 C ATOM 704 C CYS A 50 4.286 -1.757 0.273 1.00 0.00 C ATOM 705 O CYS A 50 4.323 -2.757 0.982 1.00 0.00 O ATOM 706 CB CYS A 50 3.201 0.166 1.541 1.00 0.00 C ATOM 707 SG CYS A 50 1.763 1.311 1.613 1.00 0.00 S ATOM 0 H CYS A 50 1.584 -1.737 1.357 1.00 0.00 H new ATOM 0 HA CYS A 50 3.163 -0.177 -0.553 1.00 0.00 H new ATOM 0 HB2 CYS A 50 3.250 -0.412 2.464 1.00 0.00 H new ATOM 0 HB3 CYS A 50 4.122 0.745 1.478 1.00 0.00 H new ATOM 712 N LYS A 51 5.212 -1.469 -0.594 1.00 0.00 N ATOM 713 CA LYS A 51 6.288 -2.370 -0.913 1.00 0.00 C ATOM 714 C LYS A 51 7.518 -2.141 -0.078 1.00 0.00 C ATOM 715 O LYS A 51 8.074 -1.033 -0.047 1.00 0.00 O ATOM 716 CB LYS A 51 6.656 -2.236 -2.383 1.00 0.00 C ATOM 717 CG LYS A 51 5.529 -2.594 -3.332 1.00 0.00 C ATOM 718 CD LYS A 51 5.918 -2.397 -4.793 1.00 0.00 C ATOM 719 CE LYS A 51 6.246 -0.942 -5.098 1.00 0.00 C ATOM 720 NZ LYS A 51 6.515 -0.721 -6.527 1.00 0.00 N ATOM 0 H LYS A 51 5.244 -0.589 -1.109 1.00 0.00 H new ATOM 0 HA LYS A 51 5.926 -3.374 -0.693 1.00 0.00 H new ATOM 0 HB2 LYS A 51 6.970 -1.210 -2.577 1.00 0.00 H new ATOM 0 HB3 LYS A 51 7.513 -2.877 -2.593 1.00 0.00 H new ATOM 0 HG2 LYS A 51 5.239 -3.632 -3.172 1.00 0.00 H new ATOM 0 HG3 LYS A 51 4.657 -1.981 -3.105 1.00 0.00 H new ATOM 0 HD2 LYS A 51 6.780 -3.021 -5.027 1.00 0.00 H new ATOM 0 HD3 LYS A 51 5.101 -2.728 -5.435 1.00 0.00 H new ATOM 0 HE2 LYS A 51 5.415 -0.311 -4.785 1.00 0.00 H new ATOM 0 HE3 LYS A 51 7.115 -0.637 -4.515 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 6.733 0.283 -6.688 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 7.325 -1.303 -6.822 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 5.677 -0.986 -7.083 1.00 0.00 H new ATOM 734 N ARG A 52 7.921 -3.169 0.616 1.00 0.00 N ATOM 735 CA ARG A 52 9.190 -3.161 1.302 1.00 0.00 C ATOM 736 C ARG A 52 10.126 -4.077 0.564 1.00 0.00 C ATOM 737 O ARG A 52 9.675 -5.043 -0.063 1.00 0.00 O ATOM 738 CB ARG A 52 9.081 -3.567 2.779 1.00 0.00 C ATOM 739 CG ARG A 52 8.491 -4.943 3.047 1.00 0.00 C ATOM 740 CD ARG A 52 8.477 -5.222 4.541 1.00 0.00 C ATOM 741 NE ARG A 52 7.843 -6.506 4.892 1.00 0.00 N ATOM 742 CZ ARG A 52 7.988 -7.123 6.075 1.00 0.00 C ATOM 743 NH1 ARG A 52 8.819 -6.622 6.991 1.00 0.00 N ATOM 744 NH2 ARG A 52 7.313 -8.243 6.328 1.00 0.00 N ATOM 0 H ARG A 52 7.387 -4.031 0.724 1.00 0.00 H new ATOM 0 HA ARG A 52 9.571 -2.140 1.307 1.00 0.00 H new ATOM 0 HB2 ARG A 52 10.076 -3.527 3.221 1.00 0.00 H new ATOM 0 HB3 ARG A 52 8.473 -2.825 3.296 1.00 0.00 H new ATOM 0 HG2 ARG A 52 7.478 -4.997 2.649 1.00 0.00 H new ATOM 0 HG3 ARG A 52 9.076 -5.705 2.532 1.00 0.00 H new ATOM 0 HD2 ARG A 52 9.501 -5.218 4.913 1.00 0.00 H new ATOM 0 HD3 ARG A 52 7.950 -4.414 5.049 1.00 0.00 H new ATOM 0 HE ARG A 52 7.255 -6.955 4.189 1.00 0.00 H new ATOM 0 HH11 ARG A 52 9.344 -5.770 6.792 1.00 0.00 H new ATOM 0 HH12 ARG A 52 8.929 -7.091 7.890 1.00 0.00 H new ATOM 0 HH21 ARG A 52 6.686 -8.631 5.623 1.00 0.00 H new ATOM 0 HH22 ARG A 52 7.423 -8.713 7.227 1.00 0.00 H new ATOM 758 N GLN A 53 11.390 -3.782 0.606 1.00 0.00 N ATOM 759 CA GLN A 53 12.369 -4.567 -0.088 1.00 0.00 C ATOM 760 C GLN A 53 12.610 -5.864 0.656 1.00 0.00 C ATOM 761 O GLN A 53 12.894 -5.859 1.861 1.00 0.00 O ATOM 762 CB GLN A 53 13.678 -3.812 -0.212 1.00 0.00 C ATOM 763 CG GLN A 53 14.652 -4.482 -1.148 1.00 0.00 C ATOM 764 CD GLN A 53 16.058 -3.931 -1.070 1.00 0.00 C ATOM 765 OE1 GLN A 53 16.194 -2.661 -0.789 1.00 0.00 O flip ATOM 766 NE2 GLN A 53 17.023 -4.665 -1.290 1.00 0.00 N flip ATOM 0 H GLN A 53 11.773 -2.990 1.122 1.00 0.00 H new ATOM 0 HA GLN A 53 11.989 -4.778 -1.087 1.00 0.00 H new ATOM 0 HB2 GLN A 53 13.477 -2.801 -0.567 1.00 0.00 H new ATOM 0 HB3 GLN A 53 14.134 -3.719 0.774 1.00 0.00 H new ATOM 0 HG2 GLN A 53 14.678 -5.549 -0.926 1.00 0.00 H new ATOM 0 HG3 GLN A 53 14.288 -4.378 -2.170 1.00 0.00 H new ATOM 0 HE21 GLN A 53 16.875 -5.651 -1.506 1.00 0.00 H new ATOM 0 HE22 GLN A 53 17.970 -4.287 -1.256 1.00 0.00 H new ATOM 775 N CYS A 54 12.494 -6.948 -0.030 1.00 0.00 N ATOM 776 CA CYS A 54 12.698 -8.230 0.553 1.00 0.00 C ATOM 777 C CYS A 54 13.784 -8.946 -0.228 1.00 0.00 C ATOM 778 O CYS A 54 13.513 -9.964 -0.891 1.00 0.00 O ATOM 779 CB CYS A 54 11.387 -9.015 0.526 1.00 0.00 C ATOM 780 SG CYS A 54 10.008 -8.170 1.368 1.00 0.00 S ATOM 781 OXT CYS A 54 14.931 -8.454 -0.233 1.00 0.00 O ATOM 0 H CYS A 54 12.253 -6.970 -1.021 1.00 0.00 H new ATOM 0 HA CYS A 54 13.013 -8.137 1.592 1.00 0.00 H new ATOM 0 HB2 CYS A 54 11.108 -9.203 -0.511 1.00 0.00 H new ATOM 0 HB3 CYS A 54 11.546 -9.986 0.994 1.00 0.00 H new