USER MOD reduce.3.24.130724 H: found=0, std=0, add=320, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 323 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 24 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Set 1.2: A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 THR OG1 : rot -76:sc= 0.416 USER MOD Single : A 9 ASN :FLIP amide:sc= -0.25 F(o=-3,f=-0.25) USER MOD Single : A 20 THR OG1 : rot 180:sc= -0.0384 USER MOD Single : A 25 LYS NZ :NH3+ 169:sc= 0 (180deg=-0.126) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 70:sc= -0.493 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 38 LYS NZ :NH3+ 157:sc= -0.124 (180deg=-0.65) USER MOD Single : A 39 MET CE :methyl -166:sc= -0.0715 (180deg=-0.468) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 THR OG1 : rot 107:sc= -0.104 USER MOD Single : A 46 ASN : amide:sc= -0.0995 K(o=-0.099,f=-7.9!) USER MOD Single : A 47 TYR OH : rot -8:sc= 1.13 USER MOD Single : A 52 LYS NZ :NH3+ -175:sc= 1.28 (180deg=1.1) USER MOD ----------------------------------------------------------------- ATOM 64 N THR A 5 8.799 0.884 -1.716 1.00 0.00 N ATOM 65 CA THR A 5 7.883 -0.210 -1.971 1.00 0.00 C ATOM 66 C THR A 5 8.428 -1.195 -2.999 1.00 0.00 C ATOM 67 O THR A 5 9.325 -0.875 -3.785 1.00 0.00 O ATOM 68 CB THR A 5 6.553 0.338 -2.483 1.00 0.00 C ATOM 69 OG1 THR A 5 6.760 1.216 -3.574 1.00 0.00 O ATOM 70 CG2 THR A 5 5.755 1.088 -1.449 1.00 0.00 C ATOM 0 HA THR A 5 7.749 -0.739 -1.028 1.00 0.00 H new ATOM 0 HB THR A 5 5.986 -0.546 -2.775 1.00 0.00 H new ATOM 0 HG1 THR A 5 7.097 2.075 -3.243 1.00 0.00 H new ATOM 0 HG21 THR A 5 4.826 1.444 -1.894 1.00 0.00 H new ATOM 0 HG22 THR A 5 5.527 0.425 -0.614 1.00 0.00 H new ATOM 0 HG23 THR A 5 6.334 1.939 -1.089 1.00 0.00 H new ATOM 78 N VAL A 6 7.811 -2.366 -3.020 1.00 0.00 N ATOM 79 CA VAL A 6 8.129 -3.409 -3.982 1.00 0.00 C ATOM 80 C VAL A 6 6.989 -3.436 -4.962 1.00 0.00 C ATOM 81 O VAL A 6 6.170 -2.519 -4.949 1.00 0.00 O ATOM 82 CB VAL A 6 8.248 -4.812 -3.334 1.00 0.00 C ATOM 83 CG1 VAL A 6 9.465 -5.561 -3.854 1.00 0.00 C ATOM 84 CG2 VAL A 6 8.271 -4.727 -1.819 1.00 0.00 C ATOM 0 H VAL A 6 7.071 -2.621 -2.366 1.00 0.00 H new ATOM 0 HA VAL A 6 9.093 -3.189 -4.440 1.00 0.00 H new ATOM 0 HB VAL A 6 7.360 -5.375 -3.620 1.00 0.00 H new ATOM 0 HG11 VAL A 6 9.519 -6.541 -3.380 1.00 0.00 H new ATOM 0 HG12 VAL A 6 9.382 -5.685 -4.934 1.00 0.00 H new ATOM 0 HG13 VAL A 6 10.367 -4.995 -3.622 1.00 0.00 H new ATOM 0 HG21 VAL A 6 8.355 -5.730 -1.400 1.00 0.00 H new ATOM 0 HG22 VAL A 6 9.124 -4.128 -1.501 1.00 0.00 H new ATOM 0 HG23 VAL A 6 7.350 -4.262 -1.467 1.00 0.00 H new ATOM 94 N GLY A 7 6.915 -4.483 -5.764 1.00 0.00 N ATOM 95 CA GLY A 7 5.821 -4.630 -6.718 1.00 0.00 C ATOM 96 C GLY A 7 5.395 -3.316 -7.336 1.00 0.00 C ATOM 97 O GLY A 7 6.230 -2.551 -7.819 1.00 0.00 O ATOM 0 H GLY A 7 7.595 -5.243 -5.777 1.00 0.00 H new ATOM 0 HA2 GLY A 7 6.126 -5.315 -7.509 1.00 0.00 H new ATOM 0 HA3 GLY A 7 4.966 -5.083 -6.215 1.00 0.00 H new ATOM 101 N GLY A 8 4.089 -3.052 -7.243 1.00 0.00 N ATOM 102 CA GLY A 8 3.480 -1.815 -7.715 1.00 0.00 C ATOM 103 C GLY A 8 4.139 -1.163 -8.914 1.00 0.00 C ATOM 104 O GLY A 8 4.535 -1.829 -9.872 1.00 0.00 O ATOM 0 H GLY A 8 3.420 -3.703 -6.832 1.00 0.00 H new ATOM 0 HA2 GLY A 8 2.439 -2.019 -7.964 1.00 0.00 H new ATOM 0 HA3 GLY A 8 3.477 -1.099 -6.893 1.00 0.00 H new ATOM 108 N ASN A 9 4.240 0.162 -8.845 1.00 0.00 N ATOM 109 CA ASN A 9 4.845 0.971 -9.903 1.00 0.00 C ATOM 110 C ASN A 9 5.067 2.396 -9.401 1.00 0.00 C ATOM 111 O ASN A 9 4.883 3.367 -10.136 1.00 0.00 O ATOM 112 CB ASN A 9 3.988 0.967 -11.187 1.00 0.00 C ATOM 113 CG ASN A 9 2.546 1.421 -11.013 1.00 0.00 C ATOM 114 OD1 ASN A 9 2.183 1.826 -9.815 1.00 0.00 O flip ATOM 115 ND2 ASN A 9 1.766 1.403 -11.964 1.00 0.00 N flip ATOM 0 H ASN A 9 3.904 0.708 -8.052 1.00 0.00 H new ATOM 0 HA ASN A 9 5.808 0.530 -10.161 1.00 0.00 H new ATOM 0 HB2 ASN A 9 4.467 1.611 -11.925 1.00 0.00 H new ATOM 0 HB3 ASN A 9 3.986 -0.042 -11.598 1.00 0.00 H new ATOM 0 HD21 ASN A 9 2.084 1.082 -12.878 1.00 0.00 H new ATOM 0 HD22 ASN A 9 0.801 1.709 -11.838 1.00 0.00 H new ATOM 147 N ALA A 13 9.125 5.247 -4.067 1.00 0.00 N ATOM 148 CA ALA A 13 8.224 5.889 -3.118 1.00 0.00 C ATOM 149 C ALA A 13 7.825 4.933 -1.999 1.00 0.00 C ATOM 150 O ALA A 13 7.733 3.726 -2.212 1.00 0.00 O ATOM 151 CB ALA A 13 6.980 6.393 -3.837 1.00 0.00 C ATOM 0 HA ALA A 13 8.751 6.732 -2.672 1.00 0.00 H new ATOM 0 HB1 ALA A 13 6.313 6.871 -3.119 1.00 0.00 H new ATOM 0 HB2 ALA A 13 7.269 7.115 -4.601 1.00 0.00 H new ATOM 0 HB3 ALA A 13 6.466 5.554 -4.307 1.00 0.00 H new ATOM 157 N PRO A 14 7.574 5.465 -0.792 1.00 0.00 N ATOM 158 CA PRO A 14 7.166 4.676 0.359 1.00 0.00 C ATOM 159 C PRO A 14 5.642 4.623 0.483 1.00 0.00 C ATOM 160 O PRO A 14 4.929 5.285 -0.274 1.00 0.00 O ATOM 161 CB PRO A 14 7.773 5.463 1.522 1.00 0.00 C ATOM 162 CG PRO A 14 7.777 6.894 1.068 1.00 0.00 C ATOM 163 CD PRO A 14 7.660 6.893 -0.445 1.00 0.00 C ATOM 0 HA PRO A 14 7.490 3.636 0.309 1.00 0.00 H new ATOM 0 HB2 PRO A 14 7.184 5.340 2.431 1.00 0.00 H new ATOM 0 HB3 PRO A 14 8.782 5.118 1.747 1.00 0.00 H new ATOM 0 HG2 PRO A 14 6.947 7.441 1.516 1.00 0.00 H new ATOM 0 HG3 PRO A 14 8.694 7.393 1.381 1.00 0.00 H new ATOM 0 HD2 PRO A 14 6.777 7.439 -0.778 1.00 0.00 H new ATOM 0 HD3 PRO A 14 8.523 7.367 -0.913 1.00 0.00 H new ATOM 171 N CYS A 15 5.141 3.852 1.433 1.00 0.00 N ATOM 172 CA CYS A 15 3.700 3.752 1.629 1.00 0.00 C ATOM 173 C CYS A 15 3.215 4.908 2.505 1.00 0.00 C ATOM 174 O CYS A 15 3.898 5.300 3.449 1.00 0.00 O ATOM 175 CB CYS A 15 3.330 2.435 2.311 1.00 0.00 C ATOM 176 SG CYS A 15 4.443 1.042 1.939 1.00 0.00 S ATOM 0 H CYS A 15 5.701 3.291 2.075 1.00 0.00 H new ATOM 0 HA CYS A 15 3.224 3.793 0.649 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.316 2.592 3.390 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.317 2.161 2.015 1.00 0.00 H new ATOM 181 N VAL A 16 2.035 5.435 2.207 1.00 0.00 N ATOM 182 CA VAL A 16 1.472 6.526 2.994 1.00 0.00 C ATOM 183 C VAL A 16 0.306 6.021 3.836 1.00 0.00 C ATOM 184 O VAL A 16 -0.665 5.473 3.307 1.00 0.00 O ATOM 185 CB VAL A 16 0.989 7.695 2.102 1.00 0.00 C ATOM 186 CG1 VAL A 16 0.405 8.819 2.941 1.00 0.00 C ATOM 187 CG2 VAL A 16 2.121 8.234 1.251 1.00 0.00 C ATOM 0 H VAL A 16 1.451 5.127 1.430 1.00 0.00 H new ATOM 0 HA VAL A 16 2.266 6.898 3.642 1.00 0.00 H new ATOM 0 HB VAL A 16 0.210 7.302 1.448 1.00 0.00 H new ATOM 0 HG11 VAL A 16 0.074 9.626 2.288 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -0.444 8.443 3.512 1.00 0.00 H new ATOM 0 HG13 VAL A 16 1.165 9.195 3.626 1.00 0.00 H new ATOM 0 HG21 VAL A 16 1.754 9.054 0.634 1.00 0.00 H new ATOM 0 HG22 VAL A 16 2.921 8.596 1.897 1.00 0.00 H new ATOM 0 HG23 VAL A 16 2.503 7.440 0.609 1.00 0.00 H new ATOM 197 N PHE A 17 0.405 6.186 5.147 1.00 0.00 N ATOM 198 CA PHE A 17 -0.637 5.734 6.043 1.00 0.00 C ATOM 199 C PHE A 17 -1.192 6.885 6.870 1.00 0.00 C ATOM 200 O PHE A 17 -0.455 7.784 7.272 1.00 0.00 O ATOM 201 CB PHE A 17 -0.086 4.672 6.973 1.00 0.00 C ATOM 202 CG PHE A 17 0.347 3.426 6.270 1.00 0.00 C ATOM 203 CD1 PHE A 17 -0.565 2.641 5.591 1.00 0.00 C ATOM 204 CD2 PHE A 17 1.668 3.039 6.296 1.00 0.00 C ATOM 205 CE1 PHE A 17 -0.157 1.487 4.950 1.00 0.00 C ATOM 206 CE2 PHE A 17 2.089 1.890 5.658 1.00 0.00 C ATOM 207 CZ PHE A 17 1.174 1.104 4.980 1.00 0.00 C ATOM 0 H PHE A 17 1.198 6.630 5.609 1.00 0.00 H new ATOM 0 HA PHE A 17 -1.445 5.321 5.439 1.00 0.00 H new ATOM 0 HB2 PHE A 17 0.762 5.084 7.519 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -0.847 4.417 7.711 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -1.605 2.932 5.561 1.00 0.00 H new ATOM 0 HD2 PHE A 17 2.388 3.646 6.825 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -0.879 0.881 4.423 1.00 0.00 H new ATOM 0 HE2 PHE A 17 3.130 1.605 5.688 1.00 0.00 H new ATOM 0 HZ PHE A 17 1.494 0.202 4.480 1.00 0.00 H new ATOM 217 N PRO A 18 -2.504 6.859 7.148 1.00 0.00 N ATOM 218 CA PRO A 18 -3.385 5.803 6.680 1.00 0.00 C ATOM 219 C PRO A 18 -3.911 6.088 5.281 1.00 0.00 C ATOM 220 O PRO A 18 -4.313 7.211 4.976 1.00 0.00 O ATOM 221 CB PRO A 18 -4.530 5.807 7.696 1.00 0.00 C ATOM 222 CG PRO A 18 -4.442 7.109 8.442 1.00 0.00 C ATOM 223 CD PRO A 18 -3.234 7.862 7.930 1.00 0.00 C ATOM 0 HA PRO A 18 -2.875 4.842 6.610 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -5.493 5.713 7.194 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -4.443 4.963 8.380 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -5.348 7.696 8.292 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -4.353 6.929 9.513 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -3.524 8.715 7.316 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -2.628 8.250 8.748 1.00 0.00 H new ATOM 231 N PHE A 19 -3.931 5.073 4.433 1.00 0.00 N ATOM 232 CA PHE A 19 -4.438 5.258 3.084 1.00 0.00 C ATOM 233 C PHE A 19 -5.817 4.632 2.977 1.00 0.00 C ATOM 234 O PHE A 19 -6.301 4.024 3.922 1.00 0.00 O ATOM 235 CB PHE A 19 -3.471 4.706 2.019 1.00 0.00 C ATOM 236 CG PHE A 19 -3.362 3.207 1.927 1.00 0.00 C ATOM 237 CD1 PHE A 19 -4.308 2.466 1.236 1.00 0.00 C ATOM 238 CD2 PHE A 19 -2.289 2.549 2.497 1.00 0.00 C ATOM 239 CE1 PHE A 19 -4.179 1.096 1.114 1.00 0.00 C ATOM 240 CE2 PHE A 19 -2.160 1.181 2.388 1.00 0.00 C ATOM 241 CZ PHE A 19 -3.106 0.452 1.692 1.00 0.00 C ATOM 0 H PHE A 19 -3.609 4.130 4.649 1.00 0.00 H new ATOM 0 HA PHE A 19 -4.519 6.327 2.886 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -3.781 5.086 1.046 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -2.478 5.109 2.217 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -5.155 2.965 0.788 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -1.542 3.114 3.035 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -4.918 0.530 0.566 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -1.321 0.679 2.846 1.00 0.00 H new ATOM 0 HZ PHE A 19 -3.005 -0.619 1.601 1.00 0.00 H new ATOM 251 N THR A 20 -6.463 4.790 1.847 1.00 0.00 N ATOM 252 CA THR A 20 -7.790 4.230 1.677 1.00 0.00 C ATOM 253 C THR A 20 -7.881 3.440 0.384 1.00 0.00 C ATOM 254 O THR A 20 -7.615 3.964 -0.699 1.00 0.00 O ATOM 255 CB THR A 20 -8.837 5.352 1.690 1.00 0.00 C ATOM 256 OG1 THR A 20 -8.803 6.061 2.917 1.00 0.00 O ATOM 257 CG2 THR A 20 -10.257 4.870 1.481 1.00 0.00 C ATOM 0 H THR A 20 -6.101 5.295 1.038 1.00 0.00 H new ATOM 0 HA THR A 20 -7.987 3.549 2.505 1.00 0.00 H new ATOM 0 HB THR A 20 -8.567 5.993 0.851 1.00 0.00 H new ATOM 0 HG1 THR A 20 -9.477 6.772 2.903 1.00 0.00 H new ATOM 0 HG21 THR A 20 -10.937 5.721 1.503 1.00 0.00 H new ATOM 0 HG22 THR A 20 -10.333 4.370 0.515 1.00 0.00 H new ATOM 0 HG23 THR A 20 -10.524 4.171 2.274 1.00 0.00 H new ATOM 265 N PHE A 21 -8.271 2.184 0.512 1.00 0.00 N ATOM 266 CA PHE A 21 -8.427 1.307 -0.628 1.00 0.00 C ATOM 267 C PHE A 21 -9.809 0.717 -0.603 1.00 0.00 C ATOM 268 O PHE A 21 -10.261 0.254 0.445 1.00 0.00 O ATOM 269 CB PHE A 21 -7.433 0.149 -0.579 1.00 0.00 C ATOM 270 CG PHE A 21 -7.343 -0.650 -1.849 1.00 0.00 C ATOM 271 CD1 PHE A 21 -6.819 -0.095 -2.996 1.00 0.00 C ATOM 272 CD2 PHE A 21 -7.746 -1.973 -1.884 1.00 0.00 C ATOM 273 CE1 PHE A 21 -6.690 -0.840 -4.149 1.00 0.00 C ATOM 274 CE2 PHE A 21 -7.627 -2.720 -3.038 1.00 0.00 C ATOM 275 CZ PHE A 21 -7.090 -2.154 -4.173 1.00 0.00 C ATOM 0 H PHE A 21 -8.487 1.747 1.408 1.00 0.00 H new ATOM 0 HA PHE A 21 -8.254 1.894 -1.530 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -6.445 0.545 -0.343 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -7.712 -0.519 0.236 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -6.505 0.938 -2.992 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -8.159 -2.427 -0.996 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -6.273 -0.389 -5.037 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -7.955 -3.749 -3.051 1.00 0.00 H new ATOM 0 HZ PHE A 21 -6.984 -2.739 -5.075 1.00 0.00 H new ATOM 285 N LEU A 22 -10.415 0.643 -1.768 1.00 0.00 N ATOM 286 CA LEU A 22 -11.691 0.028 -1.973 1.00 0.00 C ATOM 287 C LEU A 22 -12.664 0.210 -0.810 1.00 0.00 C ATOM 288 O LEU A 22 -13.348 -0.724 -0.386 1.00 0.00 O ATOM 289 CB LEU A 22 -11.369 -1.408 -2.272 1.00 0.00 C ATOM 290 CG LEU A 22 -10.938 -1.656 -3.708 1.00 0.00 C ATOM 291 CD1 LEU A 22 -12.117 -1.555 -4.586 1.00 0.00 C ATOM 292 CD2 LEU A 22 -9.932 -0.654 -4.202 1.00 0.00 C ATOM 0 H LEU A 22 -10.011 1.025 -2.623 1.00 0.00 H new ATOM 0 HA LEU A 22 -12.235 0.500 -2.791 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -10.575 -1.739 -1.602 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -12.245 -2.019 -2.055 1.00 0.00 H new ATOM 0 HG LEU A 22 -10.481 -2.645 -3.731 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -11.818 -1.732 -5.619 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -12.856 -2.300 -4.290 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -12.551 -0.559 -4.499 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -9.664 -0.885 -5.233 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -10.361 0.347 -4.154 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -9.040 -0.696 -3.577 1.00 0.00 H new ATOM 304 N GLY A 23 -12.735 1.444 -0.344 1.00 0.00 N ATOM 305 CA GLY A 23 -13.651 1.801 0.733 1.00 0.00 C ATOM 306 C GLY A 23 -13.128 1.602 2.157 1.00 0.00 C ATOM 307 O GLY A 23 -13.808 1.992 3.105 1.00 0.00 O ATOM 0 H GLY A 23 -12.170 2.219 -0.692 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -13.929 2.848 0.613 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -14.562 1.214 0.617 1.00 0.00 H new ATOM 311 N ASN A 24 -11.956 0.997 2.342 1.00 0.00 N ATOM 312 CA ASN A 24 -11.441 0.774 3.692 1.00 0.00 C ATOM 313 C ASN A 24 -10.250 1.668 3.993 1.00 0.00 C ATOM 314 O ASN A 24 -9.540 2.100 3.088 1.00 0.00 O ATOM 315 CB ASN A 24 -11.013 -0.681 3.859 1.00 0.00 C ATOM 316 CG ASN A 24 -12.132 -1.656 3.584 1.00 0.00 C ATOM 317 OD1 ASN A 24 -13.065 -1.788 4.376 1.00 0.00 O ATOM 318 ND2 ASN A 24 -12.046 -2.337 2.453 1.00 0.00 N ATOM 0 H ASN A 24 -11.355 0.658 1.591 1.00 0.00 H new ATOM 0 HA ASN A 24 -12.245 1.014 4.387 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -10.182 -0.890 3.186 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -10.647 -0.833 4.874 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -12.774 -3.007 2.205 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -11.252 -2.192 1.829 1.00 0.00 H new ATOM 325 N LYS A 25 -10.021 1.920 5.276 1.00 0.00 N ATOM 326 CA LYS A 25 -8.916 2.719 5.728 1.00 0.00 C ATOM 327 C LYS A 25 -7.774 1.781 6.103 1.00 0.00 C ATOM 328 O LYS A 25 -7.977 0.849 6.880 1.00 0.00 O ATOM 329 CB LYS A 25 -9.375 3.519 6.936 1.00 0.00 C ATOM 330 CG LYS A 25 -10.653 4.312 6.696 1.00 0.00 C ATOM 331 CD LYS A 25 -10.501 5.293 5.539 1.00 0.00 C ATOM 332 CE LYS A 25 -11.846 5.856 5.102 1.00 0.00 C ATOM 333 NZ LYS A 25 -12.605 6.444 6.241 1.00 0.00 N ATOM 0 H LYS A 25 -10.610 1.567 6.030 1.00 0.00 H new ATOM 0 HA LYS A 25 -8.573 3.406 4.955 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -9.532 2.839 7.773 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.581 4.206 7.229 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -11.473 3.625 6.485 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -10.919 4.857 7.602 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -9.844 6.110 5.837 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -10.024 4.792 4.696 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -11.689 6.619 4.340 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -12.438 5.064 4.643 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -13.420 6.977 5.877 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -12.940 5.682 6.865 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -11.985 7.084 6.778 1.00 0.00 H new ATOM 347 N TYR A 26 -6.591 1.982 5.527 1.00 0.00 N ATOM 348 CA TYR A 26 -5.471 1.101 5.793 1.00 0.00 C ATOM 349 C TYR A 26 -4.360 1.804 6.534 1.00 0.00 C ATOM 350 O TYR A 26 -3.775 2.779 6.056 1.00 0.00 O ATOM 351 CB TYR A 26 -4.950 0.530 4.484 1.00 0.00 C ATOM 352 CG TYR A 26 -5.981 -0.277 3.731 1.00 0.00 C ATOM 353 CD1 TYR A 26 -7.041 0.335 3.078 1.00 0.00 C ATOM 354 CD2 TYR A 26 -5.901 -1.652 3.685 1.00 0.00 C ATOM 355 CE1 TYR A 26 -7.984 -0.406 2.408 1.00 0.00 C ATOM 356 CE2 TYR A 26 -6.839 -2.399 3.008 1.00 0.00 C ATOM 357 CZ TYR A 26 -7.879 -1.777 2.371 1.00 0.00 C ATOM 358 OH TYR A 26 -8.823 -2.523 1.702 1.00 0.00 O ATOM 0 H TYR A 26 -6.390 2.743 4.878 1.00 0.00 H new ATOM 0 HA TYR A 26 -5.825 0.293 6.434 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -4.606 1.348 3.851 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -4.085 -0.100 4.690 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -7.126 1.411 3.097 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -5.088 -2.153 4.189 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -8.806 0.087 1.911 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -6.754 -3.475 2.980 1.00 0.00 H new ATOM 0 HH TYR A 26 -8.599 -3.474 1.773 1.00 0.00 H new ATOM 368 N GLU A 27 -4.074 1.282 7.705 1.00 0.00 N ATOM 369 CA GLU A 27 -3.035 1.808 8.562 1.00 0.00 C ATOM 370 C GLU A 27 -1.747 1.024 8.372 1.00 0.00 C ATOM 371 O GLU A 27 -0.658 1.503 8.690 1.00 0.00 O ATOM 372 CB GLU A 27 -3.498 1.721 10.004 1.00 0.00 C ATOM 373 CG GLU A 27 -4.781 2.485 10.286 1.00 0.00 C ATOM 374 CD GLU A 27 -5.226 2.356 11.722 1.00 0.00 C ATOM 375 OE1 GLU A 27 -4.481 2.809 12.613 1.00 0.00 O ATOM 376 OE2 GLU A 27 -6.314 1.798 11.963 1.00 0.00 O ATOM 0 H GLU A 27 -4.560 0.473 8.093 1.00 0.00 H new ATOM 0 HA GLU A 27 -2.839 2.849 8.303 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -3.646 0.673 10.265 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -2.709 2.103 10.652 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -4.633 3.538 10.048 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -5.570 2.118 9.630 1.00 0.00 H new ATOM 383 N SER A 28 -1.883 -0.179 7.847 1.00 0.00 N ATOM 384 CA SER A 28 -0.754 -1.043 7.590 1.00 0.00 C ATOM 385 C SER A 28 -0.844 -1.556 6.162 1.00 0.00 C ATOM 386 O SER A 28 -1.731 -1.139 5.412 1.00 0.00 O ATOM 387 CB SER A 28 -0.765 -2.204 8.576 1.00 0.00 C ATOM 388 OG SER A 28 -2.045 -2.816 8.635 1.00 0.00 O ATOM 0 H SER A 28 -2.783 -0.583 7.587 1.00 0.00 H new ATOM 0 HA SER A 28 0.178 -0.492 7.716 1.00 0.00 H new ATOM 0 HB2 SER A 28 -0.019 -2.942 8.281 1.00 0.00 H new ATOM 0 HB3 SER A 28 -0.484 -1.846 9.566 1.00 0.00 H new ATOM 0 HG SER A 28 -2.023 -3.559 9.274 1.00 0.00 H new ATOM 394 N CYS A 29 0.044 -2.464 5.778 1.00 0.00 N ATOM 395 CA CYS A 29 -0.004 -3.011 4.438 1.00 0.00 C ATOM 396 C CYS A 29 -1.249 -3.866 4.281 1.00 0.00 C ATOM 397 O CYS A 29 -1.887 -4.246 5.263 1.00 0.00 O ATOM 398 CB CYS A 29 1.247 -3.819 4.118 1.00 0.00 C ATOM 399 SG CYS A 29 2.789 -2.844 4.161 1.00 0.00 S ATOM 0 H CYS A 29 0.792 -2.829 6.367 1.00 0.00 H new ATOM 0 HA CYS A 29 -0.044 -2.183 3.730 1.00 0.00 H new ATOM 0 HB2 CYS A 29 1.329 -4.641 4.829 1.00 0.00 H new ATOM 0 HB3 CYS A 29 1.137 -4.263 3.129 1.00 0.00 H new ATOM 404 N THR A 30 -1.602 -4.147 3.055 1.00 0.00 N ATOM 405 CA THR A 30 -2.790 -4.930 2.771 1.00 0.00 C ATOM 406 C THR A 30 -2.552 -5.859 1.598 1.00 0.00 C ATOM 407 O THR A 30 -1.640 -5.655 0.810 1.00 0.00 O ATOM 408 CB THR A 30 -3.954 -3.996 2.425 1.00 0.00 C ATOM 409 OG1 THR A 30 -5.139 -4.739 2.251 1.00 0.00 O ATOM 410 CG2 THR A 30 -3.725 -3.216 1.149 1.00 0.00 C ATOM 0 H THR A 30 -1.085 -3.847 2.228 1.00 0.00 H new ATOM 0 HA THR A 30 -3.028 -5.520 3.656 1.00 0.00 H new ATOM 0 HB THR A 30 -4.033 -3.298 3.258 1.00 0.00 H new ATOM 0 HG1 THR A 30 -5.435 -5.091 3.117 1.00 0.00 H new ATOM 0 HG21 THR A 30 -4.583 -2.572 0.957 1.00 0.00 H new ATOM 0 HG22 THR A 30 -2.829 -2.604 1.252 1.00 0.00 H new ATOM 0 HG23 THR A 30 -3.597 -3.909 0.317 1.00 0.00 H new ATOM 418 N SER A 31 -3.414 -6.838 1.452 1.00 0.00 N ATOM 419 CA SER A 31 -3.348 -7.749 0.336 1.00 0.00 C ATOM 420 C SER A 31 -4.621 -7.553 -0.479 1.00 0.00 C ATOM 421 O SER A 31 -5.041 -8.418 -1.250 1.00 0.00 O ATOM 422 CB SER A 31 -3.180 -9.188 0.829 1.00 0.00 C ATOM 423 OG SER A 31 -4.159 -9.519 1.803 1.00 0.00 O ATOM 0 H SER A 31 -4.178 -7.024 2.102 1.00 0.00 H new ATOM 0 HA SER A 31 -2.482 -7.547 -0.294 1.00 0.00 H new ATOM 0 HB2 SER A 31 -3.257 -9.874 -0.014 1.00 0.00 H new ATOM 0 HB3 SER A 31 -2.184 -9.315 1.254 1.00 0.00 H new ATOM 0 HG SER A 31 -4.027 -10.444 2.098 1.00 0.00 H new ATOM 429 N ALA A 32 -5.224 -6.380 -0.266 1.00 0.00 N ATOM 430 CA ALA A 32 -6.460 -5.972 -0.921 1.00 0.00 C ATOM 431 C ALA A 32 -6.333 -5.946 -2.431 1.00 0.00 C ATOM 432 O ALA A 32 -5.301 -5.550 -2.974 1.00 0.00 O ATOM 433 CB ALA A 32 -6.876 -4.591 -0.416 1.00 0.00 C ATOM 0 H ALA A 32 -4.857 -5.679 0.378 1.00 0.00 H new ATOM 0 HA ALA A 32 -7.221 -6.711 -0.671 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -7.801 -4.287 -0.907 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -7.033 -4.630 0.662 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -6.091 -3.869 -0.642 1.00 0.00 H new ATOM 439 N GLY A 33 -7.400 -6.358 -3.102 1.00 0.00 N ATOM 440 CA GLY A 33 -7.416 -6.368 -4.551 1.00 0.00 C ATOM 441 C GLY A 33 -6.566 -7.467 -5.150 1.00 0.00 C ATOM 442 O GLY A 33 -6.583 -7.673 -6.363 1.00 0.00 O ATOM 0 H GLY A 33 -8.261 -6.688 -2.665 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -8.444 -6.484 -4.896 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -7.064 -5.404 -4.918 1.00 0.00 H new ATOM 446 N ARG A 34 -5.811 -8.168 -4.315 1.00 0.00 N ATOM 447 CA ARG A 34 -4.953 -9.226 -4.802 1.00 0.00 C ATOM 448 C ARG A 34 -5.571 -10.595 -4.561 1.00 0.00 C ATOM 449 O ARG A 34 -6.278 -10.806 -3.576 1.00 0.00 O ATOM 450 CB ARG A 34 -3.583 -9.140 -4.133 1.00 0.00 C ATOM 451 CG ARG A 34 -2.965 -7.751 -4.164 1.00 0.00 C ATOM 452 CD ARG A 34 -1.446 -7.818 -4.135 1.00 0.00 C ATOM 453 NE ARG A 34 -0.917 -8.650 -5.216 1.00 0.00 N ATOM 454 CZ ARG A 34 -0.875 -8.273 -6.498 1.00 0.00 C ATOM 455 NH1 ARG A 34 -1.296 -7.062 -6.858 1.00 0.00 N ATOM 456 NH2 ARG A 34 -0.420 -9.114 -7.419 1.00 0.00 N ATOM 0 H ARG A 34 -5.779 -8.021 -3.306 1.00 0.00 H new ATOM 0 HA ARG A 34 -4.835 -9.097 -5.878 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -3.676 -9.462 -3.096 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -2.906 -9.839 -4.624 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -3.290 -7.226 -5.062 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -3.321 -7.174 -3.311 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -1.036 -6.811 -4.218 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -1.118 -8.218 -3.175 1.00 0.00 H new ATOM 0 HE ARG A 34 -0.558 -9.574 -4.977 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -1.653 -6.416 -6.154 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -1.261 -6.780 -7.838 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -0.104 -10.045 -7.148 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -0.387 -8.829 -8.398 1.00 0.00 H new ATOM 500 N LYS A 38 0.673 -11.633 -1.929 1.00 0.00 N ATOM 501 CA LYS A 38 1.633 -10.563 -1.747 1.00 0.00 C ATOM 502 C LYS A 38 0.959 -9.303 -1.226 1.00 0.00 C ATOM 503 O LYS A 38 0.096 -8.731 -1.889 1.00 0.00 O ATOM 504 CB LYS A 38 2.305 -10.261 -3.086 1.00 0.00 C ATOM 505 CG LYS A 38 3.111 -11.415 -3.665 1.00 0.00 C ATOM 506 CD LYS A 38 2.253 -12.589 -4.120 1.00 0.00 C ATOM 507 CE LYS A 38 3.107 -13.672 -4.755 1.00 0.00 C ATOM 508 NZ LYS A 38 4.312 -13.962 -3.931 1.00 0.00 N ATOM 0 HA LYS A 38 2.374 -10.883 -1.014 1.00 0.00 H new ATOM 0 HB2 LYS A 38 1.538 -9.973 -3.806 1.00 0.00 H new ATOM 0 HB3 LYS A 38 2.964 -9.402 -2.961 1.00 0.00 H new ATOM 0 HG2 LYS A 38 3.694 -11.052 -4.512 1.00 0.00 H new ATOM 0 HG3 LYS A 38 3.821 -11.764 -2.915 1.00 0.00 H new ATOM 0 HD2 LYS A 38 1.712 -13.000 -3.268 1.00 0.00 H new ATOM 0 HD3 LYS A 38 1.507 -12.243 -4.835 1.00 0.00 H new ATOM 0 HE2 LYS A 38 2.517 -14.581 -4.873 1.00 0.00 H new ATOM 0 HE3 LYS A 38 3.413 -13.359 -5.753 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 4.657 -14.919 -4.146 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 5.056 -13.268 -4.148 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 4.066 -13.901 -2.922 1.00 0.00 H new ATOM 522 N MET A 39 1.346 -8.865 -0.042 1.00 0.00 N ATOM 523 CA MET A 39 0.760 -7.671 0.524 1.00 0.00 C ATOM 524 C MET A 39 1.467 -6.437 -0.016 1.00 0.00 C ATOM 525 O MET A 39 2.674 -6.443 -0.234 1.00 0.00 O ATOM 526 CB MET A 39 0.831 -7.696 2.049 1.00 0.00 C ATOM 527 CG MET A 39 0.279 -8.964 2.670 1.00 0.00 C ATOM 528 SD MET A 39 0.111 -8.832 4.458 1.00 0.00 S ATOM 529 CE MET A 39 1.799 -8.460 4.937 1.00 0.00 C ATOM 0 H MET A 39 2.055 -9.314 0.538 1.00 0.00 H new ATOM 0 HA MET A 39 -0.290 -7.635 0.235 1.00 0.00 H new ATOM 0 HB2 MET A 39 1.870 -7.575 2.356 1.00 0.00 H new ATOM 0 HB3 MET A 39 0.281 -6.841 2.442 1.00 0.00 H new ATOM 0 HG2 MET A 39 -0.694 -9.187 2.231 1.00 0.00 H new ATOM 0 HG3 MET A 39 0.936 -9.800 2.430 1.00 0.00 H new ATOM 0 HE1 MET A 39 1.910 -8.594 6.013 1.00 0.00 H new ATOM 0 HE2 MET A 39 2.481 -9.131 4.416 1.00 0.00 H new ATOM 0 HE3 MET A 39 2.033 -7.429 4.674 1.00 0.00 H new ATOM 539 N TRP A 40 0.703 -5.384 -0.234 1.00 0.00 N ATOM 540 CA TRP A 40 1.225 -4.134 -0.753 1.00 0.00 C ATOM 541 C TRP A 40 0.798 -2.966 0.132 1.00 0.00 C ATOM 542 O TRP A 40 0.310 -3.161 1.245 1.00 0.00 O ATOM 543 CB TRP A 40 0.724 -3.907 -2.184 1.00 0.00 C ATOM 544 CG TRP A 40 -0.770 -3.895 -2.284 1.00 0.00 C ATOM 545 CD1 TRP A 40 -1.626 -4.953 -2.152 1.00 0.00 C ATOM 546 CD2 TRP A 40 -1.590 -2.747 -2.491 1.00 0.00 C ATOM 547 NE1 TRP A 40 -2.922 -4.525 -2.280 1.00 0.00 N ATOM 548 CE2 TRP A 40 -2.924 -3.177 -2.483 1.00 0.00 C ATOM 549 CE3 TRP A 40 -1.318 -1.397 -2.684 1.00 0.00 C ATOM 550 CZ2 TRP A 40 -3.986 -2.299 -2.658 1.00 0.00 C ATOM 551 CZ3 TRP A 40 -2.372 -0.525 -2.856 1.00 0.00 C ATOM 552 CH2 TRP A 40 -3.688 -0.977 -2.838 1.00 0.00 C ATOM 0 H TRP A 40 -0.301 -5.371 -0.055 1.00 0.00 H new ATOM 0 HA TRP A 40 2.313 -4.192 -0.758 1.00 0.00 H new ATOM 0 HB2 TRP A 40 1.115 -2.960 -2.554 1.00 0.00 H new ATOM 0 HB3 TRP A 40 1.120 -4.690 -2.831 1.00 0.00 H new ATOM 0 HD1 TRP A 40 -1.326 -5.975 -1.973 1.00 0.00 H new ATOM 0 HE1 TRP A 40 -3.750 -5.119 -2.231 1.00 0.00 H new ATOM 0 HE3 TRP A 40 -0.299 -1.038 -2.699 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 -5.008 -2.647 -2.652 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 -2.173 0.526 -3.007 1.00 0.00 H new ATOM 0 HH2 TRP A 40 -4.492 -0.268 -2.969 1.00 0.00 H new ATOM 563 N CYS A 41 0.980 -1.757 -0.371 1.00 0.00 N ATOM 564 CA CYS A 41 0.619 -0.544 0.347 1.00 0.00 C ATOM 565 C CYS A 41 0.490 0.609 -0.638 1.00 0.00 C ATOM 566 O CYS A 41 1.218 0.659 -1.626 1.00 0.00 O ATOM 567 CB CYS A 41 1.691 -0.213 1.394 1.00 0.00 C ATOM 568 SG CYS A 41 3.379 -0.180 0.708 1.00 0.00 S ATOM 0 H CYS A 41 1.384 -1.587 -1.292 1.00 0.00 H new ATOM 0 HA CYS A 41 -0.334 -0.698 0.854 1.00 0.00 H new ATOM 0 HB2 CYS A 41 1.468 0.757 1.839 1.00 0.00 H new ATOM 0 HB3 CYS A 41 1.646 -0.950 2.196 1.00 0.00 H new ATOM 573 N ALA A 42 -0.421 1.537 -0.378 1.00 0.00 N ATOM 574 CA ALA A 42 -0.589 2.677 -1.262 1.00 0.00 C ATOM 575 C ALA A 42 0.513 3.678 -0.990 1.00 0.00 C ATOM 576 O ALA A 42 0.919 3.862 0.156 1.00 0.00 O ATOM 577 CB ALA A 42 -1.942 3.331 -1.077 1.00 0.00 C ATOM 0 H ALA A 42 -1.047 1.522 0.428 1.00 0.00 H new ATOM 0 HA ALA A 42 -0.533 2.328 -2.293 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -2.032 4.180 -1.755 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -2.728 2.608 -1.295 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -2.042 3.676 -0.048 1.00 0.00 H new ATOM 583 N THR A 43 1.005 4.312 -2.033 1.00 0.00 N ATOM 584 CA THR A 43 2.068 5.282 -1.882 1.00 0.00 C ATOM 585 C THR A 43 1.498 6.688 -1.807 1.00 0.00 C ATOM 586 O THR A 43 2.211 7.679 -1.964 1.00 0.00 O ATOM 587 CB THR A 43 3.057 5.124 -3.030 1.00 0.00 C ATOM 588 OG1 THR A 43 2.427 5.368 -4.282 1.00 0.00 O ATOM 589 CG2 THR A 43 3.646 3.732 -3.072 1.00 0.00 C ATOM 0 H THR A 43 0.687 4.174 -2.992 1.00 0.00 H new ATOM 0 HA THR A 43 2.601 5.107 -0.947 1.00 0.00 H new ATOM 0 HB THR A 43 3.849 5.852 -2.856 1.00 0.00 H new ATOM 0 HG1 THR A 43 3.082 5.262 -5.004 1.00 0.00 H new ATOM 0 HG21 THR A 43 4.346 3.658 -3.904 1.00 0.00 H new ATOM 0 HG22 THR A 43 4.170 3.530 -2.138 1.00 0.00 H new ATOM 0 HG23 THR A 43 2.847 3.003 -3.205 1.00 0.00 H new ATOM 597 N THR A 44 0.201 6.759 -1.548 1.00 0.00 N ATOM 598 CA THR A 44 -0.501 8.022 -1.427 1.00 0.00 C ATOM 599 C THR A 44 -1.500 7.948 -0.277 1.00 0.00 C ATOM 600 O THR A 44 -1.868 6.857 0.163 1.00 0.00 O ATOM 601 CB THR A 44 -1.217 8.356 -2.739 1.00 0.00 C ATOM 602 OG1 THR A 44 -2.079 7.297 -3.127 1.00 0.00 O ATOM 603 CG2 THR A 44 -0.267 8.619 -3.889 1.00 0.00 C ATOM 0 H THR A 44 -0.393 5.940 -1.416 1.00 0.00 H new ATOM 0 HA THR A 44 0.219 8.813 -1.217 1.00 0.00 H new ATOM 0 HB THR A 44 -1.779 9.268 -2.536 1.00 0.00 H new ATOM 0 HG1 THR A 44 -3.010 7.561 -2.974 1.00 0.00 H new ATOM 0 HG21 THR A 44 -0.839 8.849 -4.788 1.00 0.00 H new ATOM 0 HG22 THR A 44 0.378 9.463 -3.643 1.00 0.00 H new ATOM 0 HG23 THR A 44 0.345 7.734 -4.065 1.00 0.00 H new ATOM 611 N ALA A 45 -1.933 9.107 0.209 1.00 0.00 N ATOM 612 CA ALA A 45 -2.893 9.161 1.311 1.00 0.00 C ATOM 613 C ALA A 45 -4.234 8.555 0.905 1.00 0.00 C ATOM 614 O ALA A 45 -4.949 7.985 1.731 1.00 0.00 O ATOM 615 CB ALA A 45 -3.076 10.593 1.793 1.00 0.00 C ATOM 0 H ALA A 45 -1.637 10.019 -0.140 1.00 0.00 H new ATOM 0 HA ALA A 45 -2.493 8.568 2.133 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -3.794 10.612 2.613 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -2.120 10.986 2.139 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -3.446 11.209 0.973 1.00 0.00 H new ATOM 621 N ASN A 46 -4.563 8.661 -0.370 1.00 0.00 N ATOM 622 CA ASN A 46 -5.799 8.106 -0.885 1.00 0.00 C ATOM 623 C ASN A 46 -5.508 7.325 -2.156 1.00 0.00 C ATOM 624 O ASN A 46 -5.062 7.886 -3.154 1.00 0.00 O ATOM 625 CB ASN A 46 -6.826 9.210 -1.151 1.00 0.00 C ATOM 626 CG ASN A 46 -8.181 8.649 -1.519 1.00 0.00 C ATOM 627 OD1 ASN A 46 -8.362 8.080 -2.594 1.00 0.00 O ATOM 628 ND2 ASN A 46 -9.140 8.785 -0.616 1.00 0.00 N ATOM 0 H ASN A 46 -3.987 9.129 -1.070 1.00 0.00 H new ATOM 0 HA ASN A 46 -6.224 7.434 -0.140 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -6.922 9.837 -0.264 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -6.468 9.851 -1.957 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -10.071 8.411 -0.800 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -8.948 9.264 0.264 1.00 0.00 H new ATOM 635 N TYR A 47 -5.737 6.020 -2.106 1.00 0.00 N ATOM 636 CA TYR A 47 -5.474 5.161 -3.252 1.00 0.00 C ATOM 637 C TYR A 47 -6.616 5.220 -4.258 1.00 0.00 C ATOM 638 O TYR A 47 -6.381 5.189 -5.457 1.00 0.00 O ATOM 639 CB TYR A 47 -5.266 3.720 -2.808 1.00 0.00 C ATOM 640 CG TYR A 47 -4.730 2.834 -3.905 1.00 0.00 C ATOM 641 CD1 TYR A 47 -3.368 2.687 -4.100 1.00 0.00 C ATOM 642 CD2 TYR A 47 -5.589 2.150 -4.749 1.00 0.00 C ATOM 643 CE1 TYR A 47 -2.880 1.878 -5.101 1.00 0.00 C ATOM 644 CE2 TYR A 47 -5.107 1.340 -5.753 1.00 0.00 C ATOM 645 CZ TYR A 47 -3.755 1.205 -5.924 1.00 0.00 C ATOM 646 OH TYR A 47 -3.278 0.393 -6.925 1.00 0.00 O ATOM 0 H TYR A 47 -6.103 5.534 -1.287 1.00 0.00 H new ATOM 0 HA TYR A 47 -4.565 5.525 -3.731 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -4.576 3.702 -1.965 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -6.214 3.315 -2.453 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -2.678 3.214 -3.458 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -6.656 2.254 -4.617 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -1.814 1.771 -5.240 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -5.792 0.814 -6.402 1.00 0.00 H new ATOM 0 HH TYR A 47 -2.307 0.503 -7.001 1.00 0.00 H new ATOM 656 N ASP A 48 -7.849 5.287 -3.756 1.00 0.00 N ATOM 657 CA ASP A 48 -9.042 5.339 -4.609 1.00 0.00 C ATOM 658 C ASP A 48 -8.897 6.359 -5.739 1.00 0.00 C ATOM 659 O ASP A 48 -9.381 6.143 -6.853 1.00 0.00 O ATOM 660 CB ASP A 48 -10.278 5.677 -3.769 1.00 0.00 C ATOM 661 CG ASP A 48 -10.773 4.497 -2.957 1.00 0.00 C ATOM 662 OD1 ASP A 48 -10.237 3.386 -3.139 1.00 0.00 O ATOM 663 OD2 ASP A 48 -11.709 4.675 -2.155 1.00 0.00 O ATOM 0 H ASP A 48 -8.051 5.307 -2.756 1.00 0.00 H new ATOM 0 HA ASP A 48 -9.159 4.354 -5.060 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -10.041 6.502 -3.097 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -11.076 6.021 -4.427 1.00 0.00 H new ATOM 668 N ASP A 49 -8.239 7.472 -5.443 1.00 0.00 N ATOM 669 CA ASP A 49 -8.031 8.530 -6.422 1.00 0.00 C ATOM 670 C ASP A 49 -6.680 8.417 -7.129 1.00 0.00 C ATOM 671 O ASP A 49 -6.617 8.394 -8.359 1.00 0.00 O ATOM 672 CB ASP A 49 -8.130 9.896 -5.745 1.00 0.00 C ATOM 673 CG ASP A 49 -9.555 10.303 -5.473 1.00 0.00 C ATOM 674 OD1 ASP A 49 -10.316 10.458 -6.443 1.00 0.00 O ATOM 675 OD2 ASP A 49 -9.913 10.469 -4.291 1.00 0.00 O ATOM 0 H ASP A 49 -7.838 7.666 -4.526 1.00 0.00 H new ATOM 0 HA ASP A 49 -8.811 8.422 -7.176 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -7.576 9.874 -4.806 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -7.655 10.647 -6.377 1.00 0.00 H new ATOM 680 N ASP A 50 -5.604 8.396 -6.349 1.00 0.00 N ATOM 681 CA ASP A 50 -4.246 8.340 -6.902 1.00 0.00 C ATOM 682 C ASP A 50 -3.939 7.020 -7.607 1.00 0.00 C ATOM 683 O ASP A 50 -3.355 7.020 -8.691 1.00 0.00 O ATOM 684 CB ASP A 50 -3.211 8.582 -5.805 1.00 0.00 C ATOM 685 CG ASP A 50 -3.179 10.019 -5.328 1.00 0.00 C ATOM 686 OD1 ASP A 50 -4.171 10.477 -4.734 1.00 0.00 O ATOM 687 OD2 ASP A 50 -2.152 10.689 -5.546 1.00 0.00 O ATOM 0 H ASP A 50 -5.641 8.417 -5.330 1.00 0.00 H new ATOM 0 HA ASP A 50 -4.190 9.130 -7.651 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -3.427 7.929 -4.959 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -2.224 8.306 -6.177 1.00 0.00 H new ATOM 692 N ARG A 51 -4.343 5.907 -7.001 1.00 0.00 N ATOM 693 CA ARG A 51 -4.132 4.578 -7.559 1.00 0.00 C ATOM 694 C ARG A 51 -2.670 4.250 -7.827 1.00 0.00 C ATOM 695 O ARG A 51 -2.343 3.600 -8.817 1.00 0.00 O ATOM 696 CB ARG A 51 -4.979 4.406 -8.802 1.00 0.00 C ATOM 697 CG ARG A 51 -6.442 4.464 -8.467 1.00 0.00 C ATOM 698 CD ARG A 51 -7.127 3.164 -8.783 1.00 0.00 C ATOM 699 NE ARG A 51 -7.060 2.851 -10.208 1.00 0.00 N ATOM 700 CZ ARG A 51 -7.486 1.714 -10.743 1.00 0.00 C ATOM 701 NH1 ARG A 51 -8.039 0.775 -9.979 1.00 0.00 N ATOM 702 NH2 ARG A 51 -7.340 1.520 -12.046 1.00 0.00 N ATOM 0 H ARG A 51 -4.829 5.904 -6.104 1.00 0.00 H new ATOM 0 HA ARG A 51 -4.448 3.860 -6.803 1.00 0.00 H new ATOM 0 HB2 ARG A 51 -4.736 5.186 -9.523 1.00 0.00 H new ATOM 0 HB3 ARG A 51 -4.748 3.452 -9.275 1.00 0.00 H new ATOM 0 HG2 ARG A 51 -6.566 4.695 -7.409 1.00 0.00 H new ATOM 0 HG3 ARG A 51 -6.914 5.271 -9.027 1.00 0.00 H new ATOM 0 HD2 ARG A 51 -6.663 2.360 -8.212 1.00 0.00 H new ATOM 0 HD3 ARG A 51 -8.170 3.217 -8.471 1.00 0.00 H new ATOM 0 HE ARG A 51 -6.660 3.552 -10.832 1.00 0.00 H new ATOM 0 HH11 ARG A 51 -8.138 0.927 -8.975 1.00 0.00 H new ATOM 0 HH12 ARG A 51 -8.364 -0.097 -10.397 1.00 0.00 H new ATOM 0 HH21 ARG A 51 -6.905 2.240 -12.623 1.00 0.00 H new ATOM 0 HH22 ARG A 51 -7.663 0.651 -12.472 1.00 0.00 H new ATOM 716 N LYS A 52 -1.802 4.642 -6.908 1.00 0.00 N ATOM 717 CA LYS A 52 -0.388 4.329 -7.005 1.00 0.00 C ATOM 718 C LYS A 52 -0.042 3.400 -5.859 1.00 0.00 C ATOM 719 O LYS A 52 -0.326 3.692 -4.696 1.00 0.00 O ATOM 720 CB LYS A 52 0.476 5.592 -6.996 1.00 0.00 C ATOM 721 CG LYS A 52 0.337 6.402 -8.275 1.00 0.00 C ATOM 722 CD LYS A 52 -0.412 7.705 -8.069 1.00 0.00 C ATOM 723 CE LYS A 52 0.441 8.756 -7.379 1.00 0.00 C ATOM 724 NZ LYS A 52 -0.248 10.077 -7.345 1.00 0.00 N ATOM 0 H LYS A 52 -2.056 5.182 -6.081 1.00 0.00 H new ATOM 0 HA LYS A 52 -0.180 3.838 -7.956 1.00 0.00 H new ATOM 0 HB2 LYS A 52 0.197 6.213 -6.145 1.00 0.00 H new ATOM 0 HB3 LYS A 52 1.521 5.313 -6.858 1.00 0.00 H new ATOM 0 HG2 LYS A 52 1.329 6.618 -8.672 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -0.183 5.804 -9.023 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -0.745 8.087 -9.034 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -1.306 7.518 -7.474 1.00 0.00 H new ATOM 0 HE2 LYS A 52 0.666 8.435 -6.362 1.00 0.00 H new ATOM 0 HE3 LYS A 52 1.393 8.854 -7.900 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 0.392 10.792 -6.945 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -0.516 10.354 -8.311 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -1.102 10.008 -6.755 1.00 0.00 H new ATOM 738 N TRP A 53 0.477 2.236 -6.196 1.00 0.00 N ATOM 739 CA TRP A 53 0.747 1.226 -5.192 1.00 0.00 C ATOM 740 C TRP A 53 2.126 0.602 -5.304 1.00 0.00 C ATOM 741 O TRP A 53 2.854 0.799 -6.278 1.00 0.00 O ATOM 742 CB TRP A 53 -0.312 0.142 -5.324 1.00 0.00 C ATOM 743 CG TRP A 53 -0.211 -0.636 -6.591 1.00 0.00 C ATOM 744 CD1 TRP A 53 -0.440 -0.221 -7.874 1.00 0.00 C ATOM 745 CD2 TRP A 53 0.164 -1.986 -6.664 1.00 0.00 C ATOM 746 NE1 TRP A 53 -0.213 -1.265 -8.741 1.00 0.00 N ATOM 747 CE2 TRP A 53 0.154 -2.369 -8.013 1.00 0.00 C ATOM 748 CE3 TRP A 53 0.507 -2.898 -5.695 1.00 0.00 C ATOM 749 CZ2 TRP A 53 0.488 -3.658 -8.413 1.00 0.00 C ATOM 750 CZ3 TRP A 53 0.840 -4.181 -6.077 1.00 0.00 C ATOM 751 CH2 TRP A 53 0.825 -4.554 -7.433 1.00 0.00 C ATOM 0 H TRP A 53 0.719 1.967 -7.150 1.00 0.00 H new ATOM 0 HA TRP A 53 0.717 1.714 -4.218 1.00 0.00 H new ATOM 0 HB2 TRP A 53 -0.228 -0.542 -4.479 1.00 0.00 H new ATOM 0 HB3 TRP A 53 -1.299 0.600 -5.266 1.00 0.00 H new ATOM 0 HD1 TRP A 53 -0.751 0.772 -8.162 1.00 0.00 H new ATOM 0 HE1 TRP A 53 -0.303 -1.225 -9.756 1.00 0.00 H new ATOM 0 HE3 TRP A 53 0.516 -2.615 -4.653 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 0.482 -3.942 -9.455 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 1.115 -4.907 -5.326 1.00 0.00 H new ATOM 0 HH2 TRP A 53 1.084 -5.566 -7.707 1.00 0.00 H new ATOM 762 N GLY A 54 2.443 -0.175 -4.279 1.00 0.00 N ATOM 763 CA GLY A 54 3.701 -0.882 -4.186 1.00 0.00 C ATOM 764 C GLY A 54 3.616 -1.944 -3.110 1.00 0.00 C ATOM 765 O GLY A 54 2.970 -1.723 -2.096 1.00 0.00 O ATOM 0 H GLY A 54 1.824 -0.331 -3.483 1.00 0.00 H new ATOM 0 HA2 GLY A 54 3.942 -1.341 -5.145 1.00 0.00 H new ATOM 0 HA3 GLY A 54 4.505 -0.183 -3.957 1.00 0.00 H new ATOM 769 N PHE A 55 4.244 -3.095 -3.320 1.00 0.00 N ATOM 770 CA PHE A 55 4.210 -4.175 -2.344 1.00 0.00 C ATOM 771 C PHE A 55 4.832 -3.749 -1.016 1.00 0.00 C ATOM 772 O PHE A 55 5.673 -2.851 -0.975 1.00 0.00 O ATOM 773 CB PHE A 55 4.962 -5.399 -2.863 1.00 0.00 C ATOM 774 CG PHE A 55 4.269 -6.170 -3.948 1.00 0.00 C ATOM 775 CD1 PHE A 55 2.894 -6.180 -4.039 1.00 0.00 C ATOM 776 CD2 PHE A 55 5.005 -6.925 -4.850 1.00 0.00 C ATOM 777 CE1 PHE A 55 2.256 -6.926 -5.013 1.00 0.00 C ATOM 778 CE2 PHE A 55 4.373 -7.665 -5.830 1.00 0.00 C ATOM 779 CZ PHE A 55 2.994 -7.666 -5.908 1.00 0.00 C ATOM 0 H PHE A 55 4.784 -3.304 -4.160 1.00 0.00 H new ATOM 0 HA PHE A 55 3.161 -4.424 -2.184 1.00 0.00 H new ATOM 0 HB2 PHE A 55 5.934 -5.076 -3.235 1.00 0.00 H new ATOM 0 HB3 PHE A 55 5.149 -6.071 -2.026 1.00 0.00 H new ATOM 0 HD1 PHE A 55 2.308 -5.599 -3.342 1.00 0.00 H new ATOM 0 HD2 PHE A 55 6.083 -6.934 -4.785 1.00 0.00 H new ATOM 0 HE1 PHE A 55 1.178 -6.928 -5.071 1.00 0.00 H new ATOM 0 HE2 PHE A 55 4.956 -8.241 -6.533 1.00 0.00 H new ATOM 0 HZ PHE A 55 2.496 -8.247 -6.670 1.00 0.00 H new ATOM 789 N CYS A 56 4.443 -4.430 0.055 1.00 0.00 N ATOM 790 CA CYS A 56 4.988 -4.158 1.377 1.00 0.00 C ATOM 791 C CYS A 56 6.455 -4.571 1.361 1.00 0.00 C ATOM 792 O CYS A 56 6.777 -5.689 0.952 1.00 0.00 O ATOM 793 CB CYS A 56 4.209 -4.946 2.441 1.00 0.00 C ATOM 794 SG CYS A 56 4.279 -4.229 4.119 1.00 0.00 S ATOM 0 H CYS A 56 3.749 -5.177 0.032 1.00 0.00 H new ATOM 0 HA CYS A 56 4.900 -3.100 1.623 1.00 0.00 H new ATOM 0 HB2 CYS A 56 3.166 -5.015 2.132 1.00 0.00 H new ATOM 0 HB3 CYS A 56 4.598 -5.964 2.478 1.00 0.00 H new