USER MOD reduce.3.24.130724 H: found=0, std=0, add=337, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 337 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= 0.038 X(o=0.11,f=0.27) USER MOD Set 1.2: A 26 TYR OH : rot 8:sc= 0.0719 USER MOD Single : A 9 ASN : amide:sc= -0.45 K(o=-0.45,f=-14!) USER MOD Single : A 13 GLN : amide:sc= -0.331 K(o=-0.33,f=-2.8!) USER MOD Single : A 16 LYS NZ :NH3+ 172:sc= 0.267! (180deg=-0.438) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= 0.162 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 29 CYS SG : rot 180:sc= 0.0787 USER MOD Single : A 30 THR OG1 : rot 175:sc= 0.92 USER MOD Single : A 31 THR OG1 : rot 157:sc= 0.158 USER MOD Single : A 35 THR OG1 : rot -44:sc= 0.0526 USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 THR OG1 : rot 25:sc= 0.293 USER MOD Single : A 44 THR OG1 : rot 157:sc= 1.1 USER MOD Single : A 47 TYR OH : rot 34:sc= 0.421 USER MOD Single : A 51 LYS NZ :NH3+ -161:sc= 2.03 (180deg=0.75!) USER MOD Single : A 52 LYS NZ :NH3+ -151:sc= 1.07 (180deg=0.42) USER MOD Single : A 53 TYR OH : rot 151:sc= 0.975 USER MOD ----------------------------------------------------------------- ATOM 104 N GLY A 8 7.447 2.079 -5.324 1.00 0.00 N ATOM 105 CA GLY A 8 6.037 2.456 -5.394 1.00 0.00 C ATOM 106 C GLY A 8 5.646 3.341 -6.590 1.00 0.00 C ATOM 107 O GLY A 8 6.468 4.022 -7.189 1.00 0.00 O ATOM 0 HA2 GLY A 8 5.437 1.547 -5.426 1.00 0.00 H new ATOM 0 HA3 GLY A 8 5.773 2.980 -4.475 1.00 0.00 H new ATOM 111 N ASN A 9 4.328 3.300 -6.889 1.00 0.00 N ATOM 112 CA ASN A 9 3.796 4.057 -8.029 1.00 0.00 C ATOM 113 C ASN A 9 2.934 5.242 -7.553 1.00 0.00 C ATOM 114 O ASN A 9 2.350 5.962 -8.354 1.00 0.00 O ATOM 115 CB ASN A 9 3.007 3.121 -8.982 1.00 0.00 C ATOM 116 CG ASN A 9 1.644 2.658 -8.433 1.00 0.00 C ATOM 117 OD1 ASN A 9 1.167 3.147 -7.424 1.00 0.00 O ATOM 118 ND2 ASN A 9 1.008 1.728 -9.158 1.00 0.00 N ATOM 0 H ASN A 9 3.634 2.764 -6.368 1.00 0.00 H new ATOM 0 HA ASN A 9 4.634 4.472 -8.589 1.00 0.00 H new ATOM 0 HB2 ASN A 9 2.848 3.637 -9.929 1.00 0.00 H new ATOM 0 HB3 ASN A 9 3.616 2.243 -9.196 1.00 0.00 H new ATOM 0 HD21 ASN A 9 0.085 1.401 -8.872 1.00 0.00 H new ATOM 0 HD22 ASN A 9 1.447 1.347 -9.996 1.00 0.00 H new ATOM 125 N ALA A 10 2.902 5.418 -6.218 1.00 0.00 N ATOM 126 CA ALA A 10 2.103 6.442 -5.551 1.00 0.00 C ATOM 127 C ALA A 10 2.514 7.909 -5.799 1.00 0.00 C ATOM 128 O ALA A 10 2.283 8.748 -4.942 1.00 0.00 O ATOM 129 CB ALA A 10 2.168 6.173 -4.049 1.00 0.00 C ATOM 0 H ALA A 10 3.440 4.841 -5.572 1.00 0.00 H new ATOM 0 HA ALA A 10 1.104 6.357 -5.978 1.00 0.00 H new ATOM 0 HB1 ALA A 10 1.580 6.922 -3.519 1.00 0.00 H new ATOM 0 HB2 ALA A 10 1.766 5.182 -3.839 1.00 0.00 H new ATOM 0 HB3 ALA A 10 3.204 6.223 -3.715 1.00 0.00 H new ATOM 135 N GLU A 11 3.117 8.209 -6.967 1.00 0.00 N ATOM 136 CA GLU A 11 3.516 9.573 -7.328 1.00 0.00 C ATOM 137 C GLU A 11 4.287 10.323 -6.205 1.00 0.00 C ATOM 138 O GLU A 11 4.151 11.523 -6.013 1.00 0.00 O ATOM 139 CB GLU A 11 2.323 10.360 -7.920 1.00 0.00 C ATOM 140 CG GLU A 11 1.074 10.453 -7.022 1.00 0.00 C ATOM 141 CD GLU A 11 -0.052 11.248 -7.695 1.00 0.00 C ATOM 142 OE1 GLU A 11 -0.497 10.827 -8.764 1.00 0.00 O ATOM 143 OE2 GLU A 11 -0.490 12.250 -7.141 1.00 0.00 O ATOM 0 H GLU A 11 3.338 7.513 -7.679 1.00 0.00 H new ATOM 0 HA GLU A 11 4.258 9.491 -8.122 1.00 0.00 H new ATOM 0 HB2 GLU A 11 2.657 11.371 -8.152 1.00 0.00 H new ATOM 0 HB3 GLU A 11 2.036 9.895 -8.863 1.00 0.00 H new ATOM 0 HG2 GLU A 11 0.720 9.449 -6.786 1.00 0.00 H new ATOM 0 HG3 GLU A 11 1.340 10.927 -6.077 1.00 0.00 H new ATOM 150 N GLY A 12 5.125 9.533 -5.497 1.00 0.00 N ATOM 151 CA GLY A 12 5.977 10.085 -4.430 1.00 0.00 C ATOM 152 C GLY A 12 5.250 10.182 -3.071 1.00 0.00 C ATOM 153 O GLY A 12 5.877 10.444 -2.053 1.00 0.00 O ATOM 0 H GLY A 12 5.226 8.529 -5.644 1.00 0.00 H new ATOM 0 HA2 GLY A 12 6.863 9.459 -4.319 1.00 0.00 H new ATOM 0 HA3 GLY A 12 6.322 11.076 -4.724 1.00 0.00 H new ATOM 157 N GLN A 13 3.918 9.969 -3.084 1.00 0.00 N ATOM 158 CA GLN A 13 3.158 10.011 -1.838 1.00 0.00 C ATOM 159 C GLN A 13 3.485 8.734 -1.028 1.00 0.00 C ATOM 160 O GLN A 13 3.252 7.633 -1.507 1.00 0.00 O ATOM 161 CB GLN A 13 1.638 10.075 -2.084 1.00 0.00 C ATOM 162 CG GLN A 13 1.127 11.315 -2.852 1.00 0.00 C ATOM 163 CD GLN A 13 1.292 12.615 -2.038 1.00 0.00 C ATOM 164 OE1 GLN A 13 1.828 12.625 -0.939 1.00 0.00 O ATOM 165 NE2 GLN A 13 0.759 13.704 -2.611 1.00 0.00 N ATOM 0 H GLN A 13 3.369 9.773 -3.921 1.00 0.00 H new ATOM 0 HA GLN A 13 3.440 10.913 -1.295 1.00 0.00 H new ATOM 0 HB2 GLN A 13 1.342 9.183 -2.636 1.00 0.00 H new ATOM 0 HB3 GLN A 13 1.132 10.036 -1.119 1.00 0.00 H new ATOM 0 HG2 GLN A 13 1.670 11.406 -3.793 1.00 0.00 H new ATOM 0 HG3 GLN A 13 0.075 11.177 -3.103 1.00 0.00 H new ATOM 0 HE21 GLN A 13 0.324 13.635 -3.531 1.00 0.00 H new ATOM 0 HE22 GLN A 13 0.788 14.601 -2.127 1.00 0.00 H new ATOM 174 N PRO A 14 4.039 8.893 0.202 1.00 0.00 N ATOM 175 CA PRO A 14 4.514 7.753 0.986 1.00 0.00 C ATOM 176 C PRO A 14 3.334 6.929 1.526 1.00 0.00 C ATOM 177 O PRO A 14 2.189 7.358 1.451 1.00 0.00 O ATOM 178 CB PRO A 14 5.290 8.417 2.131 1.00 0.00 C ATOM 179 CG PRO A 14 4.648 9.799 2.302 1.00 0.00 C ATOM 180 CD PRO A 14 4.187 10.172 0.891 1.00 0.00 C ATOM 0 HA PRO A 14 5.119 7.056 0.407 1.00 0.00 H new ATOM 0 HB2 PRO A 14 5.216 7.832 3.048 1.00 0.00 H new ATOM 0 HB3 PRO A 14 6.350 8.502 1.891 1.00 0.00 H new ATOM 0 HG2 PRO A 14 3.811 9.766 3.000 1.00 0.00 H new ATOM 0 HG3 PRO A 14 5.361 10.524 2.693 1.00 0.00 H new ATOM 0 HD2 PRO A 14 3.246 10.721 0.914 1.00 0.00 H new ATOM 0 HD3 PRO A 14 4.916 10.810 0.391 1.00 0.00 H new ATOM 188 N CYS A 15 3.669 5.744 2.096 1.00 0.00 N ATOM 189 CA CYS A 15 2.604 4.890 2.648 1.00 0.00 C ATOM 190 C CYS A 15 1.642 5.678 3.559 1.00 0.00 C ATOM 191 O CYS A 15 2.033 6.529 4.358 1.00 0.00 O ATOM 192 CB CYS A 15 3.152 3.761 3.527 1.00 0.00 C ATOM 193 SG CYS A 15 4.009 2.464 2.615 1.00 0.00 S ATOM 0 H CYS A 15 4.617 5.378 2.181 1.00 0.00 H new ATOM 0 HA CYS A 15 2.095 4.495 1.768 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.837 4.187 4.261 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.327 3.315 4.082 1.00 0.00 H new ATOM 198 N LYS A 16 0.364 5.327 3.359 1.00 0.00 N ATOM 199 CA LYS A 16 -0.768 5.923 4.027 1.00 0.00 C ATOM 200 C LYS A 16 -1.485 4.752 4.703 1.00 0.00 C ATOM 201 O LYS A 16 -1.758 3.727 4.094 1.00 0.00 O ATOM 202 CB LYS A 16 -1.569 6.617 2.896 1.00 0.00 C ATOM 203 CG LYS A 16 -3.024 7.095 3.092 1.00 0.00 C ATOM 204 CD LYS A 16 -3.918 5.951 3.567 1.00 0.00 C ATOM 205 CE LYS A 16 -5.383 6.215 3.285 1.00 0.00 C ATOM 206 NZ LYS A 16 -6.115 6.770 4.416 1.00 0.00 N ATOM 0 H LYS A 16 0.096 4.594 2.702 1.00 0.00 H new ATOM 0 HA LYS A 16 -0.563 6.669 4.794 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -0.991 7.490 2.593 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -1.576 5.930 2.050 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -3.049 7.906 3.819 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -3.408 7.496 2.154 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -3.616 5.027 3.074 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -3.777 5.802 4.638 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -5.462 6.902 2.442 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -5.858 5.282 2.981 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -7.069 7.049 4.109 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -6.188 6.054 5.167 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -5.611 7.604 4.780 1.00 0.00 H new ATOM 220 N PHE A 17 -1.772 4.977 5.992 1.00 0.00 N ATOM 221 CA PHE A 17 -2.535 4.036 6.793 1.00 0.00 C ATOM 222 C PHE A 17 -3.609 4.923 7.446 1.00 0.00 C ATOM 223 O PHE A 17 -3.292 6.054 7.797 1.00 0.00 O ATOM 224 CB PHE A 17 -1.610 3.411 7.861 1.00 0.00 C ATOM 225 CG PHE A 17 -0.419 2.690 7.277 1.00 0.00 C ATOM 226 CD1 PHE A 17 -0.584 1.578 6.459 1.00 0.00 C ATOM 227 CD2 PHE A 17 0.875 3.115 7.558 1.00 0.00 C ATOM 228 CE1 PHE A 17 0.516 0.905 5.946 1.00 0.00 C ATOM 229 CE2 PHE A 17 1.976 2.445 7.048 1.00 0.00 C ATOM 230 CZ PHE A 17 1.801 1.331 6.243 1.00 0.00 C ATOM 0 H PHE A 17 -1.480 5.813 6.498 1.00 0.00 H new ATOM 0 HA PHE A 17 -2.964 3.210 6.225 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -1.258 4.196 8.530 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -2.187 2.712 8.466 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -1.579 1.234 6.220 1.00 0.00 H new ATOM 0 HD2 PHE A 17 1.025 3.982 8.184 1.00 0.00 H new ATOM 0 HE1 PHE A 17 0.370 0.044 5.311 1.00 0.00 H new ATOM 0 HE2 PHE A 17 2.972 2.792 7.279 1.00 0.00 H new ATOM 0 HZ PHE A 17 2.656 0.801 5.851 1.00 0.00 H new ATOM 240 N PRO A 18 -4.873 4.438 7.585 1.00 0.00 N ATOM 241 CA PRO A 18 -5.406 3.196 7.029 1.00 0.00 C ATOM 242 C PRO A 18 -5.930 3.373 5.589 1.00 0.00 C ATOM 243 O PRO A 18 -6.511 4.404 5.262 1.00 0.00 O ATOM 244 CB PRO A 18 -6.584 2.874 7.956 1.00 0.00 C ATOM 245 CG PRO A 18 -7.089 4.245 8.418 1.00 0.00 C ATOM 246 CD PRO A 18 -5.839 5.134 8.434 1.00 0.00 C ATOM 0 HA PRO A 18 -4.642 2.420 6.976 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -7.362 2.319 7.432 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -6.269 2.261 8.800 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -7.846 4.638 7.739 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -7.546 4.187 9.406 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -6.058 6.130 8.050 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -5.456 5.260 9.447 1.00 0.00 H new ATOM 254 N PHE A 19 -5.698 2.330 4.765 1.00 0.00 N ATOM 255 CA PHE A 19 -6.196 2.282 3.385 1.00 0.00 C ATOM 256 C PHE A 19 -7.189 1.107 3.268 1.00 0.00 C ATOM 257 O PHE A 19 -7.010 0.073 3.899 1.00 0.00 O ATOM 258 CB PHE A 19 -5.067 2.128 2.343 1.00 0.00 C ATOM 259 CG PHE A 19 -4.226 0.855 2.515 1.00 0.00 C ATOM 260 CD1 PHE A 19 -3.261 0.662 3.526 1.00 0.00 C ATOM 261 CD2 PHE A 19 -4.425 -0.183 1.594 1.00 0.00 C ATOM 262 CE1 PHE A 19 -2.497 -0.497 3.567 1.00 0.00 C ATOM 263 CE2 PHE A 19 -3.651 -1.364 1.648 1.00 0.00 C ATOM 264 CZ PHE A 19 -2.681 -1.499 2.627 1.00 0.00 C ATOM 0 H PHE A 19 -5.164 1.506 5.040 1.00 0.00 H new ATOM 0 HA PHE A 19 -6.685 3.232 3.168 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -5.505 2.129 1.345 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -4.410 2.996 2.404 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -3.115 1.424 4.277 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -5.182 -0.078 0.831 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -1.752 -0.619 4.339 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -3.815 -2.155 0.931 1.00 0.00 H new ATOM 0 HZ PHE A 19 -2.067 -2.387 2.658 1.00 0.00 H new ATOM 274 N ARG A 20 -8.244 1.320 2.447 1.00 0.00 N ATOM 275 CA ARG A 20 -9.270 0.292 2.246 1.00 0.00 C ATOM 276 C ARG A 20 -8.994 -0.431 0.908 1.00 0.00 C ATOM 277 O ARG A 20 -8.994 0.189 -0.150 1.00 0.00 O ATOM 278 CB ARG A 20 -10.663 0.987 2.205 1.00 0.00 C ATOM 279 CG ARG A 20 -11.920 0.077 2.248 1.00 0.00 C ATOM 280 CD ARG A 20 -13.163 0.707 1.520 1.00 0.00 C ATOM 281 NE ARG A 20 -12.889 1.026 0.093 1.00 0.00 N ATOM 282 CZ ARG A 20 -12.701 0.058 -0.830 1.00 0.00 C ATOM 283 NH1 ARG A 20 -12.747 -1.221 -0.508 1.00 0.00 N ATOM 284 NH2 ARG A 20 -12.460 0.352 -2.092 1.00 0.00 N ATOM 0 H ARG A 20 -8.399 2.182 1.925 1.00 0.00 H new ATOM 0 HA ARG A 20 -9.253 -0.437 3.056 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -10.719 1.678 3.046 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -10.713 1.587 1.296 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -11.683 -0.881 1.786 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -12.179 -0.125 3.287 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -14.003 0.015 1.579 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -13.462 1.617 2.041 1.00 0.00 H new ATOM 0 HE ARG A 20 -12.842 2.003 -0.196 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -12.928 -1.498 0.457 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -12.602 -1.933 -1.224 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -12.412 1.327 -2.388 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -12.321 -0.395 -2.772 1.00 0.00 H new ATOM 298 N PHE A 21 -8.773 -1.758 1.013 1.00 0.00 N ATOM 299 CA PHE A 21 -8.526 -2.611 -0.153 1.00 0.00 C ATOM 300 C PHE A 21 -9.420 -3.856 0.019 1.00 0.00 C ATOM 301 O PHE A 21 -9.601 -4.355 1.118 1.00 0.00 O ATOM 302 CB PHE A 21 -7.024 -2.953 -0.194 1.00 0.00 C ATOM 303 CG PHE A 21 -6.678 -4.138 -1.058 1.00 0.00 C ATOM 304 CD1 PHE A 21 -6.943 -4.127 -2.416 1.00 0.00 C ATOM 305 CD2 PHE A 21 -6.062 -5.254 -0.513 1.00 0.00 C ATOM 306 CE1 PHE A 21 -6.524 -5.163 -3.242 1.00 0.00 C ATOM 307 CE2 PHE A 21 -5.654 -6.305 -1.322 1.00 0.00 C ATOM 308 CZ PHE A 21 -5.865 -6.254 -2.693 1.00 0.00 C ATOM 0 H PHE A 21 -8.762 -2.258 1.902 1.00 0.00 H new ATOM 0 HA PHE A 21 -8.770 -2.130 -1.100 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -6.476 -2.083 -0.555 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -6.680 -3.147 0.822 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -7.486 -3.297 -2.843 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -5.898 -5.306 0.553 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -6.710 -5.119 -4.305 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -5.171 -7.166 -0.883 1.00 0.00 H new ATOM 0 HZ PHE A 21 -5.519 -7.057 -3.327 1.00 0.00 H new ATOM 318 N GLN A 22 -10.015 -4.311 -1.093 1.00 0.00 N ATOM 319 CA GLN A 22 -10.923 -5.465 -1.104 1.00 0.00 C ATOM 320 C GLN A 22 -12.156 -5.321 -0.168 1.00 0.00 C ATOM 321 O GLN A 22 -12.872 -6.286 0.059 1.00 0.00 O ATOM 322 CB GLN A 22 -10.229 -6.813 -0.740 1.00 0.00 C ATOM 323 CG GLN A 22 -9.040 -7.254 -1.621 1.00 0.00 C ATOM 324 CD GLN A 22 -8.209 -8.384 -0.973 1.00 0.00 C ATOM 325 OE1 GLN A 22 -7.922 -9.381 -1.620 1.00 0.00 O ATOM 326 NE2 GLN A 22 -7.824 -8.210 0.301 1.00 0.00 N ATOM 0 H GLN A 22 -9.879 -3.888 -2.011 1.00 0.00 H new ATOM 0 HA GLN A 22 -11.256 -5.482 -2.142 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -9.880 -6.746 0.290 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -10.982 -7.600 -0.770 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -9.414 -7.591 -2.588 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -8.395 -6.396 -1.811 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -8.087 -7.361 0.802 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -7.268 -8.926 0.768 1.00 0.00 H new ATOM 335 N GLY A 23 -12.369 -4.106 0.376 1.00 0.00 N ATOM 336 CA GLY A 23 -13.473 -3.908 1.325 1.00 0.00 C ATOM 337 C GLY A 23 -13.010 -4.000 2.792 1.00 0.00 C ATOM 338 O GLY A 23 -13.788 -3.791 3.712 1.00 0.00 O ATOM 0 H GLY A 23 -11.810 -3.275 0.181 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -13.928 -2.933 1.151 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -14.244 -4.656 1.143 1.00 0.00 H new ATOM 342 N THR A 24 -11.709 -4.288 2.949 1.00 0.00 N ATOM 343 CA THR A 24 -11.070 -4.435 4.247 1.00 0.00 C ATOM 344 C THR A 24 -10.165 -3.217 4.483 1.00 0.00 C ATOM 345 O THR A 24 -9.495 -2.733 3.578 1.00 0.00 O ATOM 346 CB THR A 24 -10.228 -5.724 4.187 1.00 0.00 C ATOM 347 OG1 THR A 24 -11.089 -6.764 3.751 1.00 0.00 O ATOM 348 CG2 THR A 24 -9.589 -6.085 5.539 1.00 0.00 C ATOM 0 H THR A 24 -11.072 -4.425 2.164 1.00 0.00 H new ATOM 0 HA THR A 24 -11.796 -4.495 5.058 1.00 0.00 H new ATOM 0 HB THR A 24 -9.396 -5.576 3.499 1.00 0.00 H new ATOM 0 HG1 THR A 24 -10.587 -7.604 3.698 1.00 0.00 H new ATOM 0 HG21 THR A 24 -9.009 -7.002 5.434 1.00 0.00 H new ATOM 0 HG22 THR A 24 -8.934 -5.275 5.859 1.00 0.00 H new ATOM 0 HG23 THR A 24 -10.372 -6.234 6.283 1.00 0.00 H new ATOM 356 N SER A 25 -10.185 -2.754 5.743 1.00 0.00 N ATOM 357 CA SER A 25 -9.364 -1.636 6.171 1.00 0.00 C ATOM 358 C SER A 25 -8.025 -2.197 6.687 1.00 0.00 C ATOM 359 O SER A 25 -7.981 -3.106 7.505 1.00 0.00 O ATOM 360 CB SER A 25 -10.148 -0.904 7.269 1.00 0.00 C ATOM 361 OG SER A 25 -10.982 -1.839 7.948 1.00 0.00 O ATOM 0 H SER A 25 -10.770 -3.148 6.480 1.00 0.00 H new ATOM 0 HA SER A 25 -9.143 -0.935 5.366 1.00 0.00 H new ATOM 0 HB2 SER A 25 -9.461 -0.433 7.972 1.00 0.00 H new ATOM 0 HB3 SER A 25 -10.752 -0.108 6.833 1.00 0.00 H new ATOM 0 HG SER A 25 -11.484 -1.378 8.652 1.00 0.00 H new ATOM 367 N TYR A 26 -6.944 -1.610 6.147 1.00 0.00 N ATOM 368 CA TYR A 26 -5.588 -2.020 6.479 1.00 0.00 C ATOM 369 C TYR A 26 -4.831 -0.833 7.068 1.00 0.00 C ATOM 370 O TYR A 26 -4.752 0.227 6.461 1.00 0.00 O ATOM 371 CB TYR A 26 -4.851 -2.411 5.198 1.00 0.00 C ATOM 372 CG TYR A 26 -5.453 -3.609 4.533 1.00 0.00 C ATOM 373 CD1 TYR A 26 -5.028 -4.887 4.866 1.00 0.00 C ATOM 374 CD2 TYR A 26 -6.431 -3.457 3.562 1.00 0.00 C ATOM 375 CE1 TYR A 26 -5.566 -5.996 4.233 1.00 0.00 C ATOM 376 CE2 TYR A 26 -6.956 -4.570 2.933 1.00 0.00 C ATOM 377 CZ TYR A 26 -6.541 -5.842 3.263 1.00 0.00 C ATOM 378 OH TYR A 26 -7.104 -6.919 2.609 1.00 0.00 O ATOM 0 H TYR A 26 -6.994 -0.845 5.474 1.00 0.00 H new ATOM 0 HA TYR A 26 -5.636 -2.851 7.182 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -4.863 -1.570 4.505 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -3.806 -2.616 5.432 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -4.271 -5.019 5.625 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -6.782 -2.470 3.298 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -5.223 -6.985 4.498 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -7.707 -4.440 2.167 1.00 0.00 H new ATOM 0 HH TYR A 26 -6.802 -7.751 3.029 1.00 0.00 H new ATOM 388 N ASP A 27 -4.250 -1.101 8.251 1.00 0.00 N ATOM 389 CA ASP A 27 -3.434 -0.116 8.956 1.00 0.00 C ATOM 390 C ASP A 27 -2.000 -0.666 9.097 1.00 0.00 C ATOM 391 O ASP A 27 -1.296 -0.422 10.065 1.00 0.00 O ATOM 392 CB ASP A 27 -4.110 0.194 10.306 1.00 0.00 C ATOM 393 CG ASP A 27 -3.732 1.588 10.833 1.00 0.00 C ATOM 394 OD1 ASP A 27 -3.979 2.566 10.126 1.00 0.00 O ATOM 395 OD2 ASP A 27 -3.215 1.686 11.943 1.00 0.00 O ATOM 0 H ASP A 27 -4.335 -1.996 8.734 1.00 0.00 H new ATOM 0 HA ASP A 27 -3.358 0.823 8.408 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -5.192 0.131 10.192 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -3.821 -0.561 11.038 1.00 0.00 H new ATOM 400 N SER A 28 -1.609 -1.461 8.074 1.00 0.00 N ATOM 401 CA SER A 28 -0.283 -2.057 8.098 1.00 0.00 C ATOM 402 C SER A 28 0.019 -2.614 6.696 1.00 0.00 C ATOM 403 O SER A 28 -0.867 -2.775 5.864 1.00 0.00 O ATOM 404 CB SER A 28 -0.248 -3.169 9.178 1.00 0.00 C ATOM 405 OG SER A 28 -1.268 -4.124 8.943 1.00 0.00 O ATOM 0 H SER A 28 -2.178 -1.689 7.259 1.00 0.00 H new ATOM 0 HA SER A 28 0.479 -1.321 8.352 1.00 0.00 H new ATOM 0 HB2 SER A 28 0.725 -3.659 9.171 1.00 0.00 H new ATOM 0 HB3 SER A 28 -0.376 -2.728 10.166 1.00 0.00 H new ATOM 0 HG SER A 28 -1.230 -4.819 9.633 1.00 0.00 H new ATOM 411 N CYS A 29 1.324 -2.885 6.516 1.00 0.00 N ATOM 412 CA CYS A 29 1.894 -3.449 5.296 1.00 0.00 C ATOM 413 C CYS A 29 1.284 -4.827 4.930 1.00 0.00 C ATOM 414 O CYS A 29 1.339 -5.744 5.746 1.00 0.00 O ATOM 415 CB CYS A 29 3.364 -3.683 5.639 1.00 0.00 C ATOM 416 SG CYS A 29 4.256 -2.177 6.091 1.00 0.00 S ATOM 0 H CYS A 29 2.023 -2.711 7.238 1.00 0.00 H new ATOM 0 HA CYS A 29 1.712 -2.780 4.455 1.00 0.00 H new ATOM 0 HB2 CYS A 29 3.426 -4.393 6.464 1.00 0.00 H new ATOM 0 HB3 CYS A 29 3.858 -4.144 4.784 1.00 0.00 H new ATOM 0 HG CYS A 29 5.492 -2.471 6.367 1.00 0.00 H new ATOM 421 N THR A 30 0.748 -4.971 3.690 1.00 0.00 N ATOM 422 CA THR A 30 0.183 -6.265 3.274 1.00 0.00 C ATOM 423 C THR A 30 1.003 -6.839 2.106 1.00 0.00 C ATOM 424 O THR A 30 1.849 -6.173 1.528 1.00 0.00 O ATOM 425 CB THR A 30 -1.314 -6.152 2.920 1.00 0.00 C ATOM 426 OG1 THR A 30 -1.788 -7.476 2.699 1.00 0.00 O ATOM 427 CG2 THR A 30 -1.579 -5.285 1.671 1.00 0.00 C ATOM 0 H THR A 30 0.699 -4.232 2.989 1.00 0.00 H new ATOM 0 HA THR A 30 0.247 -6.955 4.115 1.00 0.00 H new ATOM 0 HB THR A 30 -1.834 -5.659 3.741 1.00 0.00 H new ATOM 0 HG1 THR A 30 -2.756 -7.456 2.549 1.00 0.00 H new ATOM 0 HG21 THR A 30 -2.651 -5.246 1.476 1.00 0.00 H new ATOM 0 HG22 THR A 30 -1.204 -4.276 1.842 1.00 0.00 H new ATOM 0 HG23 THR A 30 -1.069 -5.720 0.811 1.00 0.00 H new ATOM 435 N THR A 31 0.683 -8.111 1.806 1.00 0.00 N ATOM 436 CA THR A 31 1.288 -8.848 0.692 1.00 0.00 C ATOM 437 C THR A 31 0.212 -9.368 -0.286 1.00 0.00 C ATOM 438 O THR A 31 0.528 -10.001 -1.284 1.00 0.00 O ATOM 439 CB THR A 31 2.158 -10.018 1.224 1.00 0.00 C ATOM 440 OG1 THR A 31 1.931 -10.236 2.617 1.00 0.00 O ATOM 441 CG2 THR A 31 3.649 -9.741 0.994 1.00 0.00 C ATOM 0 H THR A 31 -0.003 -8.653 2.332 1.00 0.00 H new ATOM 0 HA THR A 31 1.930 -8.160 0.143 1.00 0.00 H new ATOM 0 HB THR A 31 1.869 -10.912 0.672 1.00 0.00 H new ATOM 0 HG1 THR A 31 2.176 -11.156 2.848 1.00 0.00 H new ATOM 0 HG21 THR A 31 4.237 -10.576 1.376 1.00 0.00 H new ATOM 0 HG22 THR A 31 3.837 -9.623 -0.073 1.00 0.00 H new ATOM 0 HG23 THR A 31 3.934 -8.828 1.516 1.00 0.00 H new ATOM 449 N GLU A 32 -1.070 -9.104 0.035 1.00 0.00 N ATOM 450 CA GLU A 32 -2.136 -9.609 -0.824 1.00 0.00 C ATOM 451 C GLU A 32 -2.001 -9.031 -2.243 1.00 0.00 C ATOM 452 O GLU A 32 -1.914 -7.825 -2.429 1.00 0.00 O ATOM 453 CB GLU A 32 -3.472 -9.173 -0.227 1.00 0.00 C ATOM 454 CG GLU A 32 -3.800 -9.865 1.105 1.00 0.00 C ATOM 455 CD GLU A 32 -4.822 -9.020 1.866 1.00 0.00 C ATOM 456 OE1 GLU A 32 -4.491 -7.895 2.223 1.00 0.00 O ATOM 457 OE2 GLU A 32 -5.945 -9.460 2.085 1.00 0.00 O ATOM 0 H GLU A 32 -1.375 -8.568 0.847 1.00 0.00 H new ATOM 0 HA GLU A 32 -2.075 -10.696 -0.886 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -3.458 -8.094 -0.074 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -4.267 -9.383 -0.942 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -4.198 -10.863 0.923 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -2.894 -9.986 1.699 1.00 0.00 H new ATOM 464 N GLY A 33 -1.984 -9.958 -3.216 1.00 0.00 N ATOM 465 CA GLY A 33 -1.876 -9.552 -4.613 1.00 0.00 C ATOM 466 C GLY A 33 -0.438 -9.617 -5.142 1.00 0.00 C ATOM 467 O GLY A 33 -0.226 -9.550 -6.345 1.00 0.00 O ATOM 0 H GLY A 33 -2.042 -10.964 -3.061 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -2.512 -10.193 -5.223 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -2.252 -8.535 -4.721 1.00 0.00 H new ATOM 471 N ARG A 34 0.534 -9.763 -4.216 1.00 0.00 N ATOM 472 CA ARG A 34 1.930 -9.852 -4.686 1.00 0.00 C ATOM 473 C ARG A 34 2.492 -11.228 -4.315 1.00 0.00 C ATOM 474 O ARG A 34 2.335 -11.712 -3.204 1.00 0.00 O ATOM 475 CB ARG A 34 2.787 -8.777 -4.010 1.00 0.00 C ATOM 476 CG ARG A 34 2.329 -7.354 -4.374 1.00 0.00 C ATOM 477 CD ARG A 34 3.462 -6.314 -4.225 1.00 0.00 C ATOM 478 NE ARG A 34 4.333 -6.390 -5.410 1.00 0.00 N ATOM 479 CZ ARG A 34 4.281 -5.509 -6.438 1.00 0.00 C ATOM 480 NH1 ARG A 34 3.428 -4.490 -6.420 1.00 0.00 N ATOM 481 NH2 ARG A 34 5.096 -5.670 -7.471 1.00 0.00 N ATOM 0 H ARG A 34 0.395 -9.819 -3.207 1.00 0.00 H new ATOM 0 HA ARG A 34 1.951 -9.705 -5.766 1.00 0.00 H new ATOM 0 HB2 ARG A 34 2.742 -8.906 -2.929 1.00 0.00 H new ATOM 0 HB3 ARG A 34 3.829 -8.908 -4.303 1.00 0.00 H new ATOM 0 HG2 ARG A 34 1.964 -7.344 -5.401 1.00 0.00 H new ATOM 0 HG3 ARG A 34 1.493 -7.070 -3.735 1.00 0.00 H new ATOM 0 HD2 ARG A 34 3.044 -5.312 -4.127 1.00 0.00 H new ATOM 0 HD3 ARG A 34 4.037 -6.509 -3.320 1.00 0.00 H new ATOM 0 HE ARG A 34 5.013 -7.148 -5.460 1.00 0.00 H new ATOM 0 HH11 ARG A 34 2.801 -4.363 -5.625 1.00 0.00 H new ATOM 0 HH12 ARG A 34 3.400 -3.835 -7.201 1.00 0.00 H new ATOM 0 HH21 ARG A 34 5.753 -6.450 -7.486 1.00 0.00 H new ATOM 0 HH22 ARG A 34 5.066 -5.013 -8.251 1.00 0.00 H new ATOM 495 N THR A 35 3.166 -11.813 -5.321 1.00 0.00 N ATOM 496 CA THR A 35 3.807 -13.116 -5.163 1.00 0.00 C ATOM 497 C THR A 35 5.307 -12.985 -5.519 1.00 0.00 C ATOM 498 O THR A 35 5.976 -13.935 -5.903 1.00 0.00 O ATOM 499 CB THR A 35 3.024 -14.151 -6.001 1.00 0.00 C ATOM 500 OG1 THR A 35 3.397 -15.456 -5.594 1.00 0.00 O ATOM 501 CG2 THR A 35 3.188 -13.946 -7.519 1.00 0.00 C ATOM 0 H THR A 35 3.277 -11.400 -6.247 1.00 0.00 H new ATOM 0 HA THR A 35 3.779 -13.474 -4.134 1.00 0.00 H new ATOM 0 HB THR A 35 1.960 -14.008 -5.812 1.00 0.00 H new ATOM 0 HG1 THR A 35 4.371 -15.502 -5.495 1.00 0.00 H new ATOM 0 HG21 THR A 35 2.614 -14.704 -8.053 1.00 0.00 H new ATOM 0 HG22 THR A 35 2.825 -12.956 -7.794 1.00 0.00 H new ATOM 0 HG23 THR A 35 4.241 -14.033 -7.786 1.00 0.00 H new ATOM 509 N ASP A 36 5.790 -11.733 -5.366 1.00 0.00 N ATOM 510 CA ASP A 36 7.173 -11.391 -5.698 1.00 0.00 C ATOM 511 C ASP A 36 8.036 -11.115 -4.445 1.00 0.00 C ATOM 512 O ASP A 36 9.225 -10.838 -4.552 1.00 0.00 O ATOM 513 CB ASP A 36 7.167 -10.186 -6.656 1.00 0.00 C ATOM 514 CG ASP A 36 6.463 -8.934 -6.104 1.00 0.00 C ATOM 515 OD1 ASP A 36 6.110 -8.886 -4.927 1.00 0.00 O ATOM 516 OD2 ASP A 36 6.262 -7.996 -6.870 1.00 0.00 O ATOM 0 H ASP A 36 5.237 -10.951 -5.015 1.00 0.00 H new ATOM 0 HA ASP A 36 7.634 -12.249 -6.187 1.00 0.00 H new ATOM 0 HB2 ASP A 36 8.197 -9.929 -6.902 1.00 0.00 H new ATOM 0 HB3 ASP A 36 6.681 -10.480 -7.586 1.00 0.00 H new ATOM 521 N GLY A 37 7.400 -11.248 -3.259 1.00 0.00 N ATOM 522 CA GLY A 37 8.138 -11.098 -2.008 1.00 0.00 C ATOM 523 C GLY A 37 8.183 -9.670 -1.465 1.00 0.00 C ATOM 524 O GLY A 37 8.976 -9.381 -0.577 1.00 0.00 O ATOM 0 H GLY A 37 6.406 -11.453 -3.153 1.00 0.00 H new ATOM 0 HA2 GLY A 37 7.687 -11.745 -1.255 1.00 0.00 H new ATOM 0 HA3 GLY A 37 9.159 -11.448 -2.159 1.00 0.00 H new ATOM 528 N TYR A 38 7.327 -8.784 -2.016 1.00 0.00 N ATOM 529 CA TYR A 38 7.344 -7.396 -1.544 1.00 0.00 C ATOM 530 C TYR A 38 6.004 -7.066 -0.881 1.00 0.00 C ATOM 531 O TYR A 38 4.942 -7.479 -1.328 1.00 0.00 O ATOM 532 CB TYR A 38 7.706 -6.449 -2.703 1.00 0.00 C ATOM 533 CG TYR A 38 8.899 -6.979 -3.459 1.00 0.00 C ATOM 534 CD1 TYR A 38 10.051 -7.393 -2.806 1.00 0.00 C ATOM 535 CD2 TYR A 38 8.857 -7.139 -4.832 1.00 0.00 C ATOM 536 CE1 TYR A 38 11.078 -8.009 -3.483 1.00 0.00 C ATOM 537 CE2 TYR A 38 9.882 -7.753 -5.514 1.00 0.00 C ATOM 538 CZ TYR A 38 10.997 -8.213 -4.844 1.00 0.00 C ATOM 539 OH TYR A 38 11.995 -8.885 -5.514 1.00 0.00 O ATOM 0 H TYR A 38 6.651 -8.994 -2.750 1.00 0.00 H new ATOM 0 HA TYR A 38 8.115 -7.259 -0.785 1.00 0.00 H new ATOM 0 HB2 TYR A 38 6.856 -6.347 -3.377 1.00 0.00 H new ATOM 0 HB3 TYR A 38 7.926 -5.455 -2.314 1.00 0.00 H new ATOM 0 HD1 TYR A 38 10.144 -7.228 -1.743 1.00 0.00 H new ATOM 0 HD2 TYR A 38 8.001 -6.774 -5.381 1.00 0.00 H new ATOM 0 HE1 TYR A 38 11.955 -8.335 -2.944 1.00 0.00 H new ATOM 0 HE2 TYR A 38 9.813 -7.876 -6.585 1.00 0.00 H new ATOM 0 HH TYR A 38 11.772 -8.937 -6.467 1.00 0.00 H new ATOM 549 N ARG A 39 6.134 -6.314 0.228 1.00 0.00 N ATOM 550 CA ARG A 39 4.915 -5.899 0.953 1.00 0.00 C ATOM 551 C ARG A 39 4.568 -4.506 0.412 1.00 0.00 C ATOM 552 O ARG A 39 5.474 -3.717 0.172 1.00 0.00 O ATOM 553 CB ARG A 39 5.242 -5.825 2.461 1.00 0.00 C ATOM 554 CG ARG A 39 5.812 -7.119 3.058 1.00 0.00 C ATOM 555 CD ARG A 39 5.655 -7.186 4.600 1.00 0.00 C ATOM 556 NE ARG A 39 4.257 -7.196 5.029 1.00 0.00 N ATOM 557 CZ ARG A 39 3.424 -8.227 4.770 1.00 0.00 C ATOM 558 NH1 ARG A 39 3.848 -9.281 4.085 1.00 0.00 N ATOM 559 NH2 ARG A 39 2.168 -8.181 5.193 1.00 0.00 N ATOM 0 H ARG A 39 7.017 -5.995 0.626 1.00 0.00 H new ATOM 0 HA ARG A 39 4.084 -6.591 0.817 1.00 0.00 H new ATOM 0 HB2 ARG A 39 5.958 -5.019 2.625 1.00 0.00 H new ATOM 0 HB3 ARG A 39 4.334 -5.560 3.003 1.00 0.00 H new ATOM 0 HG2 ARG A 39 5.309 -7.975 2.608 1.00 0.00 H new ATOM 0 HG3 ARG A 39 6.868 -7.199 2.800 1.00 0.00 H new ATOM 0 HD2 ARG A 39 6.151 -8.083 4.972 1.00 0.00 H new ATOM 0 HD3 ARG A 39 6.162 -6.332 5.049 1.00 0.00 H new ATOM 0 HE ARG A 39 3.897 -6.393 5.544 1.00 0.00 H new ATOM 0 HH11 ARG A 39 4.810 -9.317 3.749 1.00 0.00 H new ATOM 0 HH12 ARG A 39 3.212 -10.055 3.894 1.00 0.00 H new ATOM 0 HH21 ARG A 39 1.834 -7.369 5.712 1.00 0.00 H new ATOM 0 HH22 ARG A 39 1.536 -8.958 4.999 1.00 0.00 H new ATOM 573 N TRP A 40 3.261 -4.229 0.214 1.00 0.00 N ATOM 574 CA TRP A 40 2.838 -2.926 -0.275 1.00 0.00 C ATOM 575 C TRP A 40 1.823 -2.304 0.706 1.00 0.00 C ATOM 576 O TRP A 40 1.223 -2.985 1.534 1.00 0.00 O ATOM 577 CB TRP A 40 2.262 -3.057 -1.696 1.00 0.00 C ATOM 578 CG TRP A 40 0.974 -3.860 -1.706 1.00 0.00 C ATOM 579 CD1 TRP A 40 0.882 -5.255 -1.738 1.00 0.00 C ATOM 580 CD2 TRP A 40 -0.386 -3.366 -1.709 1.00 0.00 C ATOM 581 NE1 TRP A 40 -0.417 -5.620 -1.775 1.00 0.00 N ATOM 582 CE2 TRP A 40 -1.228 -4.499 -1.756 1.00 0.00 C ATOM 583 CE3 TRP A 40 -0.939 -2.113 -1.669 1.00 0.00 C ATOM 584 CZ2 TRP A 40 -2.585 -4.351 -1.769 1.00 0.00 C ATOM 585 CZ3 TRP A 40 -2.331 -1.953 -1.677 1.00 0.00 C ATOM 586 CH2 TRP A 40 -3.152 -3.080 -1.729 1.00 0.00 C ATOM 0 H TRP A 40 2.501 -4.888 0.386 1.00 0.00 H new ATOM 0 HA TRP A 40 3.697 -2.257 -0.331 1.00 0.00 H new ATOM 0 HB2 TRP A 40 2.076 -2.065 -2.106 1.00 0.00 H new ATOM 0 HB3 TRP A 40 2.996 -3.537 -2.344 1.00 0.00 H new ATOM 0 HD1 TRP A 40 1.721 -5.935 -1.734 1.00 0.00 H new ATOM 0 HE1 TRP A 40 -0.752 -6.583 -1.812 1.00 0.00 H new ATOM 0 HE3 TRP A 40 -0.299 -1.244 -1.631 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 -3.221 -5.223 -1.810 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 -2.765 -0.965 -1.643 1.00 0.00 H new ATOM 0 HH2 TRP A 40 -4.226 -2.967 -1.738 1.00 0.00 H new ATOM 597 N CYS A 41 1.666 -0.976 0.539 1.00 0.00 N ATOM 598 CA CYS A 41 0.713 -0.177 1.281 1.00 0.00 C ATOM 599 C CYS A 41 -0.076 0.648 0.256 1.00 0.00 C ATOM 600 O CYS A 41 0.480 1.114 -0.733 1.00 0.00 O ATOM 601 CB CYS A 41 1.473 0.766 2.215 1.00 0.00 C ATOM 602 SG CYS A 41 2.586 1.863 1.283 1.00 0.00 S ATOM 0 H CYS A 41 2.214 -0.435 -0.130 1.00 0.00 H new ATOM 0 HA CYS A 41 0.047 -0.804 1.874 1.00 0.00 H new ATOM 0 HB2 CYS A 41 0.764 1.364 2.787 1.00 0.00 H new ATOM 0 HB3 CYS A 41 2.050 0.183 2.933 1.00 0.00 H new ATOM 607 N GLY A 42 -1.382 0.816 0.523 1.00 0.00 N ATOM 608 CA GLY A 42 -2.169 1.663 -0.364 1.00 0.00 C ATOM 609 C GLY A 42 -1.813 3.116 -0.047 1.00 0.00 C ATOM 610 O GLY A 42 -1.380 3.422 1.058 1.00 0.00 O ATOM 0 H GLY A 42 -1.887 0.398 1.305 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -1.951 1.433 -1.407 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -3.235 1.488 -0.216 1.00 0.00 H new ATOM 614 N THR A 43 -2.008 3.989 -1.053 1.00 0.00 N ATOM 615 CA THR A 43 -1.662 5.394 -0.834 1.00 0.00 C ATOM 616 C THR A 43 -2.880 6.324 -0.932 1.00 0.00 C ATOM 617 O THR A 43 -2.744 7.517 -1.164 1.00 0.00 O ATOM 618 CB THR A 43 -0.455 5.776 -1.711 1.00 0.00 C ATOM 619 OG1 THR A 43 -0.427 5.085 -2.944 1.00 0.00 O ATOM 620 CG2 THR A 43 0.851 5.404 -0.992 1.00 0.00 C ATOM 0 H THR A 43 -2.382 3.760 -1.974 1.00 0.00 H new ATOM 0 HA THR A 43 -1.338 5.534 0.197 1.00 0.00 H new ATOM 0 HB THR A 43 -0.549 6.847 -1.892 1.00 0.00 H new ATOM 0 HG1 THR A 43 -1.335 4.806 -3.183 1.00 0.00 H new ATOM 0 HG21 THR A 43 1.701 5.677 -1.617 1.00 0.00 H new ATOM 0 HG22 THR A 43 0.910 5.940 -0.045 1.00 0.00 H new ATOM 0 HG23 THR A 43 0.869 4.331 -0.803 1.00 0.00 H new ATOM 628 N THR A 44 -4.065 5.724 -0.696 1.00 0.00 N ATOM 629 CA THR A 44 -5.307 6.487 -0.658 1.00 0.00 C ATOM 630 C THR A 44 -6.277 5.725 0.256 1.00 0.00 C ATOM 631 O THR A 44 -6.139 4.526 0.475 1.00 0.00 O ATOM 632 CB THR A 44 -5.949 6.647 -2.054 1.00 0.00 C ATOM 633 OG1 THR A 44 -6.441 5.383 -2.477 1.00 0.00 O ATOM 634 CG2 THR A 44 -4.984 7.210 -3.108 1.00 0.00 C ATOM 0 H THR A 44 -4.177 4.724 -0.532 1.00 0.00 H new ATOM 0 HA THR A 44 -5.093 7.491 -0.292 1.00 0.00 H new ATOM 0 HB THR A 44 -6.757 7.373 -1.961 1.00 0.00 H new ATOM 0 HG1 THR A 44 -7.151 5.513 -3.140 1.00 0.00 H new ATOM 0 HG21 THR A 44 -5.500 7.296 -4.064 1.00 0.00 H new ATOM 0 HG22 THR A 44 -4.635 8.194 -2.794 1.00 0.00 H new ATOM 0 HG23 THR A 44 -4.131 6.540 -3.215 1.00 0.00 H new ATOM 642 N GLU A 45 -7.285 6.478 0.742 1.00 0.00 N ATOM 643 CA GLU A 45 -8.342 5.891 1.575 1.00 0.00 C ATOM 644 C GLU A 45 -9.056 4.731 0.849 1.00 0.00 C ATOM 645 O GLU A 45 -9.514 3.791 1.488 1.00 0.00 O ATOM 646 CB GLU A 45 -9.374 6.922 2.132 1.00 0.00 C ATOM 647 CG GLU A 45 -8.995 8.410 1.993 1.00 0.00 C ATOM 648 CD GLU A 45 -7.691 8.732 2.723 1.00 0.00 C ATOM 649 OE1 GLU A 45 -7.686 8.726 3.952 1.00 0.00 O ATOM 650 OE2 GLU A 45 -6.674 8.926 2.065 1.00 0.00 O ATOM 0 H GLU A 45 -7.385 7.479 0.573 1.00 0.00 H new ATOM 0 HA GLU A 45 -7.824 5.495 2.449 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -10.325 6.762 1.624 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -9.536 6.707 3.188 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -8.893 8.662 0.938 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -9.798 9.029 2.393 1.00 0.00 H new ATOM 657 N ASP A 46 -9.133 4.860 -0.497 1.00 0.00 N ATOM 658 CA ASP A 46 -9.810 3.856 -1.317 1.00 0.00 C ATOM 659 C ASP A 46 -8.818 3.352 -2.369 1.00 0.00 C ATOM 660 O ASP A 46 -8.587 3.970 -3.404 1.00 0.00 O ATOM 661 CB ASP A 46 -11.096 4.429 -1.946 1.00 0.00 C ATOM 662 CG ASP A 46 -11.951 3.278 -2.470 1.00 0.00 C ATOM 663 OD1 ASP A 46 -11.512 2.548 -3.351 1.00 0.00 O ATOM 664 OD2 ASP A 46 -13.039 3.051 -1.953 1.00 0.00 O ATOM 0 H ASP A 46 -8.738 5.641 -1.021 1.00 0.00 H new ATOM 0 HA ASP A 46 -10.129 3.015 -0.701 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -11.652 5.004 -1.206 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -10.846 5.112 -2.758 1.00 0.00 H new ATOM 669 N TYR A 47 -8.220 2.199 -2.020 1.00 0.00 N ATOM 670 CA TYR A 47 -7.205 1.670 -2.927 1.00 0.00 C ATOM 671 C TYR A 47 -7.835 1.084 -4.193 1.00 0.00 C ATOM 672 O TYR A 47 -7.289 1.225 -5.280 1.00 0.00 O ATOM 673 CB TYR A 47 -6.366 0.596 -2.220 1.00 0.00 C ATOM 674 CG TYR A 47 -5.346 0.037 -3.171 1.00 0.00 C ATOM 675 CD1 TYR A 47 -4.208 0.759 -3.485 1.00 0.00 C ATOM 676 CD2 TYR A 47 -5.540 -1.196 -3.775 1.00 0.00 C ATOM 677 CE1 TYR A 47 -3.275 0.240 -4.360 1.00 0.00 C ATOM 678 CE2 TYR A 47 -4.591 -1.733 -4.627 1.00 0.00 C ATOM 679 CZ TYR A 47 -3.445 -1.011 -4.923 1.00 0.00 C ATOM 680 OH TYR A 47 -2.473 -1.509 -5.765 1.00 0.00 O ATOM 0 H TYR A 47 -8.407 1.654 -1.178 1.00 0.00 H new ATOM 0 HA TYR A 47 -6.560 2.499 -3.220 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -5.869 1.025 -1.350 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -7.013 -0.202 -1.856 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -4.049 1.732 -3.044 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -6.448 -1.747 -3.577 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -2.399 0.820 -4.609 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -4.742 -2.711 -5.060 1.00 0.00 H new ATOM 0 HH TYR A 47 -1.592 -1.201 -5.466 1.00 0.00 H new ATOM 690 N ASP A 48 -8.981 0.401 -4.005 1.00 0.00 N ATOM 691 CA ASP A 48 -9.587 -0.283 -5.145 1.00 0.00 C ATOM 692 C ASP A 48 -9.850 0.691 -6.315 1.00 0.00 C ATOM 693 O ASP A 48 -9.639 0.390 -7.483 1.00 0.00 O ATOM 694 CB ASP A 48 -10.900 -1.000 -4.744 1.00 0.00 C ATOM 695 CG ASP A 48 -10.733 -1.987 -3.573 1.00 0.00 C ATOM 696 OD1 ASP A 48 -9.674 -2.587 -3.440 1.00 0.00 O ATOM 697 OD2 ASP A 48 -11.668 -2.141 -2.786 1.00 0.00 O ATOM 0 H ASP A 48 -9.479 0.314 -3.119 1.00 0.00 H new ATOM 0 HA ASP A 48 -8.873 -1.036 -5.479 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -11.645 -0.251 -4.473 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -11.289 -1.538 -5.609 1.00 0.00 H new ATOM 702 N ARG A 49 -10.330 1.881 -5.912 1.00 0.00 N ATOM 703 CA ARG A 49 -10.626 2.941 -6.857 1.00 0.00 C ATOM 704 C ARG A 49 -9.333 3.481 -7.504 1.00 0.00 C ATOM 705 O ARG A 49 -9.158 3.406 -8.718 1.00 0.00 O ATOM 706 CB ARG A 49 -11.437 4.018 -6.113 1.00 0.00 C ATOM 707 CG ARG A 49 -11.716 5.303 -6.910 1.00 0.00 C ATOM 708 CD ARG A 49 -10.783 6.467 -6.506 1.00 0.00 C ATOM 709 NE ARG A 49 -11.573 7.593 -6.017 1.00 0.00 N ATOM 710 CZ ARG A 49 -11.049 8.610 -5.294 1.00 0.00 C ATOM 711 NH1 ARG A 49 -9.757 8.648 -4.986 1.00 0.00 N ATOM 712 NH2 ARG A 49 -11.851 9.590 -4.884 1.00 0.00 N ATOM 0 H ARG A 49 -10.516 2.120 -4.938 1.00 0.00 H new ATOM 0 HA ARG A 49 -11.225 2.571 -7.689 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -12.390 3.585 -5.809 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -10.903 4.285 -5.201 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -11.597 5.099 -7.974 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -12.753 5.603 -6.757 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -10.089 6.136 -5.733 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -10.183 6.777 -7.362 1.00 0.00 H new ATOM 0 HE ARG A 49 -12.570 7.614 -6.231 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -9.137 7.900 -5.296 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -9.386 9.425 -4.440 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -12.844 9.567 -5.116 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -11.472 10.364 -4.338 1.00 0.00 H new ATOM 726 N ASP A 50 -8.446 4.041 -6.658 1.00 0.00 N ATOM 727 CA ASP A 50 -7.235 4.674 -7.190 1.00 0.00 C ATOM 728 C ASP A 50 -6.262 3.670 -7.833 1.00 0.00 C ATOM 729 O ASP A 50 -5.925 3.773 -9.009 1.00 0.00 O ATOM 730 CB ASP A 50 -6.538 5.483 -6.087 1.00 0.00 C ATOM 731 CG ASP A 50 -7.463 6.613 -5.615 1.00 0.00 C ATOM 732 OD1 ASP A 50 -7.763 7.503 -6.404 1.00 0.00 O ATOM 733 OD2 ASP A 50 -7.907 6.615 -4.470 1.00 0.00 O ATOM 0 H ASP A 50 -8.542 4.067 -5.643 1.00 0.00 H new ATOM 0 HA ASP A 50 -7.549 5.345 -7.989 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -6.285 4.833 -5.250 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -5.603 5.898 -6.462 1.00 0.00 H new ATOM 738 N LYS A 51 -5.833 2.704 -7.006 1.00 0.00 N ATOM 739 CA LYS A 51 -4.903 1.631 -7.386 1.00 0.00 C ATOM 740 C LYS A 51 -3.447 2.100 -7.429 1.00 0.00 C ATOM 741 O LYS A 51 -2.642 1.608 -8.212 1.00 0.00 O ATOM 742 CB LYS A 51 -5.263 0.890 -8.676 1.00 0.00 C ATOM 743 CG LYS A 51 -6.738 0.416 -8.516 1.00 0.00 C ATOM 744 CD LYS A 51 -7.371 0.009 -9.824 1.00 0.00 C ATOM 745 CE LYS A 51 -7.369 1.071 -10.934 1.00 0.00 C ATOM 746 NZ LYS A 51 -7.630 2.432 -10.469 1.00 0.00 N ATOM 0 H LYS A 51 -6.130 2.647 -6.032 1.00 0.00 H new ATOM 0 HA LYS A 51 -5.013 0.905 -6.581 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -5.157 1.544 -9.542 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -4.598 0.041 -8.835 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -6.770 -0.427 -7.825 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -7.325 1.218 -8.068 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -6.854 -0.876 -10.195 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -8.403 -0.283 -9.630 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -6.402 1.051 -11.437 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -8.120 0.804 -11.677 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -7.929 3.022 -11.272 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -8.384 2.416 -9.752 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -6.764 2.828 -10.051 1.00 0.00 H new ATOM 760 N LYS A 52 -3.153 3.074 -6.547 1.00 0.00 N ATOM 761 CA LYS A 52 -1.798 3.584 -6.454 1.00 0.00 C ATOM 762 C LYS A 52 -1.304 3.211 -5.048 1.00 0.00 C ATOM 763 O LYS A 52 -2.024 3.387 -4.064 1.00 0.00 O ATOM 764 CB LYS A 52 -1.766 5.102 -6.701 1.00 0.00 C ATOM 765 CG LYS A 52 -2.126 5.488 -8.153 1.00 0.00 C ATOM 766 CD LYS A 52 -0.913 5.794 -9.052 1.00 0.00 C ATOM 767 CE LYS A 52 -0.226 7.134 -8.730 1.00 0.00 C ATOM 768 NZ LYS A 52 -1.092 8.305 -8.850 1.00 0.00 N ATOM 0 H LYS A 52 -3.824 3.505 -5.911 1.00 0.00 H new ATOM 0 HA LYS A 52 -1.147 3.152 -7.214 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -2.462 5.590 -6.019 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -0.771 5.481 -6.467 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -2.698 4.675 -8.600 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -2.777 6.362 -8.132 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -0.185 4.989 -8.951 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -1.236 5.803 -10.093 1.00 0.00 H new ATOM 0 HE2 LYS A 52 0.167 7.091 -7.714 1.00 0.00 H new ATOM 0 HE3 LYS A 52 0.627 7.259 -9.397 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -0.520 9.135 -9.106 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -1.805 8.135 -9.588 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -1.568 8.479 -7.942 1.00 0.00 H new ATOM 782 N TYR A 53 -0.087 2.632 -5.028 1.00 0.00 N ATOM 783 CA TYR A 53 0.519 2.106 -3.818 1.00 0.00 C ATOM 784 C TYR A 53 2.009 2.457 -3.755 1.00 0.00 C ATOM 785 O TYR A 53 2.632 2.946 -4.694 1.00 0.00 O ATOM 786 CB TYR A 53 0.387 0.563 -3.795 1.00 0.00 C ATOM 787 CG TYR A 53 1.152 -0.136 -4.892 1.00 0.00 C ATOM 788 CD1 TYR A 53 0.573 -0.365 -6.132 1.00 0.00 C ATOM 789 CD2 TYR A 53 2.450 -0.582 -4.669 1.00 0.00 C ATOM 790 CE1 TYR A 53 1.258 -1.059 -7.121 1.00 0.00 C ATOM 791 CE2 TYR A 53 3.141 -1.268 -5.653 1.00 0.00 C ATOM 792 CZ TYR A 53 2.543 -1.525 -6.876 1.00 0.00 C ATOM 793 OH TYR A 53 3.232 -2.266 -7.821 1.00 0.00 O ATOM 0 H TYR A 53 0.494 2.522 -5.859 1.00 0.00 H new ATOM 0 HA TYR A 53 0.004 2.550 -2.966 1.00 0.00 H new ATOM 0 HB2 TYR A 53 0.736 0.193 -2.831 1.00 0.00 H new ATOM 0 HB3 TYR A 53 -0.667 0.298 -3.876 1.00 0.00 H new ATOM 0 HD1 TYR A 53 -0.423 0.001 -6.331 1.00 0.00 H new ATOM 0 HD2 TYR A 53 2.924 -0.391 -3.718 1.00 0.00 H new ATOM 0 HE1 TYR A 53 0.792 -1.236 -8.079 1.00 0.00 H new ATOM 0 HE2 TYR A 53 4.150 -1.604 -5.467 1.00 0.00 H new ATOM 0 HH TYR A 53 4.195 -2.121 -7.712 1.00 0.00 H new ATOM 803 N GLY A 54 2.527 2.091 -2.575 1.00 0.00 N ATOM 804 CA GLY A 54 3.946 2.195 -2.265 1.00 0.00 C ATOM 805 C GLY A 54 4.425 0.866 -1.663 1.00 0.00 C ATOM 806 O GLY A 54 3.606 -0.018 -1.422 1.00 0.00 O ATOM 0 H GLY A 54 1.966 1.714 -1.811 1.00 0.00 H new ATOM 0 HA2 GLY A 54 4.513 2.425 -3.167 1.00 0.00 H new ATOM 0 HA3 GLY A 54 4.119 3.011 -1.563 1.00 0.00 H new ATOM 810 N PHE A 55 5.761 0.749 -1.435 1.00 0.00 N ATOM 811 CA PHE A 55 6.273 -0.496 -0.855 1.00 0.00 C ATOM 812 C PHE A 55 6.502 -0.288 0.645 1.00 0.00 C ATOM 813 O PHE A 55 6.574 0.820 1.155 1.00 0.00 O ATOM 814 CB PHE A 55 7.557 -1.019 -1.525 1.00 0.00 C ATOM 815 CG PHE A 55 7.276 -1.551 -2.901 1.00 0.00 C ATOM 816 CD1 PHE A 55 6.601 -2.755 -3.060 1.00 0.00 C ATOM 817 CD2 PHE A 55 7.681 -0.858 -4.030 1.00 0.00 C ATOM 818 CE1 PHE A 55 6.331 -3.250 -4.326 1.00 0.00 C ATOM 819 CE2 PHE A 55 7.403 -1.345 -5.299 1.00 0.00 C ATOM 820 CZ PHE A 55 6.731 -2.547 -5.451 1.00 0.00 C ATOM 0 H PHE A 55 6.459 1.465 -1.635 1.00 0.00 H new ATOM 0 HA PHE A 55 5.519 -1.263 -1.032 1.00 0.00 H new ATOM 0 HB2 PHE A 55 8.291 -0.216 -1.586 1.00 0.00 H new ATOM 0 HB3 PHE A 55 7.996 -1.806 -0.911 1.00 0.00 H new ATOM 0 HD1 PHE A 55 6.284 -3.310 -2.189 1.00 0.00 H new ATOM 0 HD2 PHE A 55 8.219 0.072 -3.921 1.00 0.00 H new ATOM 0 HE1 PHE A 55 5.807 -4.188 -4.436 1.00 0.00 H new ATOM 0 HE2 PHE A 55 7.711 -0.786 -6.170 1.00 0.00 H new ATOM 0 HZ PHE A 55 6.521 -2.933 -6.438 1.00 0.00 H new