USER MOD reduce.3.24.130724 H: found=0, std=0, add=222, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 224 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 25 THR OG1 : rot -68:sc= 1.36 USER MOD Set 1.2: A 27 CYS SG : rot -67:sc= 0.175 USER MOD Set 2.1: A 12 SER OG : rot 170:sc= 0.651 USER MOD Set 2.2: A 15 GLN : amide:sc= -0.658 K(o=-0.007,f=0.61) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 91:sc= 1.25 USER MOD Single : A 23 SER OG : rot 73:sc= 1.26 USER MOD Single : A 26 LYS NZ :NH3+ -170:sc=-0.00943 (180deg=-0.123) USER MOD Single : A 48 ASN : amide:sc= -1.78! K(o=-1.8!,f=0.33) USER MOD Single : A 50 TYR OH : rot 150:sc= 0 USER MOD Single : A 51 TYR OH : rot 9:sc= 0.0982 USER MOD Single : A 53 LYS NZ :NH3+ -170:sc=-0.00592 (180deg=-0.139) USER MOD Single : A 57 THR OG1 : rot 180:sc= 0.0231 USER MOD Single : A 59 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 109 N SER A 12 16.812 -1.258 -1.363 1.00 0.00 N ATOM 110 CA SER A 12 16.610 -1.823 -0.036 1.00 0.00 C ATOM 111 C SER A 12 15.352 -2.692 -0.062 1.00 0.00 C ATOM 112 O SER A 12 14.600 -2.634 -1.032 1.00 0.00 O ATOM 113 CB SER A 12 16.489 -0.688 0.982 1.00 0.00 C ATOM 114 OG SER A 12 15.137 -0.360 1.230 1.00 0.00 O ATOM 0 HA SER A 12 17.456 -2.446 0.255 1.00 0.00 H new ATOM 0 HB2 SER A 12 16.971 -0.981 1.915 1.00 0.00 H new ATOM 0 HB3 SER A 12 17.017 0.192 0.613 1.00 0.00 H new ATOM 0 HG SER A 12 15.083 0.250 1.995 1.00 0.00 H new ATOM 120 N PRO A 13 15.097 -3.497 0.974 1.00 0.00 N ATOM 121 CA PRO A 13 13.968 -4.410 1.003 1.00 0.00 C ATOM 122 C PRO A 13 12.676 -3.623 1.130 1.00 0.00 C ATOM 123 O PRO A 13 11.622 -4.057 0.669 1.00 0.00 O ATOM 124 CB PRO A 13 14.187 -5.234 2.269 1.00 0.00 C ATOM 125 CG PRO A 13 14.892 -4.232 3.189 1.00 0.00 C ATOM 126 CD PRO A 13 15.852 -3.561 2.209 1.00 0.00 C ATOM 0 HA PRO A 13 13.898 -5.022 0.103 1.00 0.00 H new ATOM 0 HB2 PRO A 13 13.247 -5.585 2.694 1.00 0.00 H new ATOM 0 HB3 PRO A 13 14.800 -6.115 2.080 1.00 0.00 H new ATOM 0 HG2 PRO A 13 14.196 -3.522 3.636 1.00 0.00 H new ATOM 0 HG3 PRO A 13 15.416 -4.723 4.009 1.00 0.00 H new ATOM 0 HD2 PRO A 13 16.144 -2.568 2.551 1.00 0.00 H new ATOM 0 HD3 PRO A 13 16.768 -4.139 2.088 1.00 0.00 H new ATOM 134 N GLU A 14 12.773 -2.456 1.762 1.00 0.00 N ATOM 135 CA GLU A 14 11.656 -1.553 1.915 1.00 0.00 C ATOM 136 C GLU A 14 11.426 -0.841 0.586 1.00 0.00 C ATOM 137 O GLU A 14 10.293 -0.534 0.237 1.00 0.00 O ATOM 138 CB GLU A 14 11.989 -0.554 3.023 1.00 0.00 C ATOM 139 CG GLU A 14 12.067 -1.220 4.396 1.00 0.00 C ATOM 140 CD GLU A 14 12.448 -0.212 5.476 1.00 0.00 C ATOM 141 OE1 GLU A 14 11.602 0.656 5.790 1.00 0.00 O ATOM 142 OE2 GLU A 14 13.589 -0.312 5.985 1.00 0.00 O ATOM 0 H GLU A 14 13.638 -2.116 2.182 1.00 0.00 H new ATOM 0 HA GLU A 14 10.747 -2.089 2.188 1.00 0.00 H new ATOM 0 HB2 GLU A 14 12.941 -0.071 2.801 1.00 0.00 H new ATOM 0 HB3 GLU A 14 11.231 0.229 3.043 1.00 0.00 H new ATOM 0 HG2 GLU A 14 11.105 -1.672 4.639 1.00 0.00 H new ATOM 0 HG3 GLU A 14 12.801 -2.026 4.371 1.00 0.00 H new ATOM 149 N GLN A 15 12.503 -0.582 -0.162 1.00 0.00 N ATOM 150 CA GLN A 15 12.422 0.114 -1.439 1.00 0.00 C ATOM 151 C GLN A 15 11.769 -0.765 -2.489 1.00 0.00 C ATOM 152 O GLN A 15 11.125 -0.272 -3.409 1.00 0.00 O ATOM 153 CB GLN A 15 13.838 0.498 -1.882 1.00 0.00 C ATOM 154 CG GLN A 15 13.908 2.006 -2.070 1.00 0.00 C ATOM 155 CD GLN A 15 13.430 2.701 -0.801 1.00 0.00 C ATOM 156 OE1 GLN A 15 12.713 3.696 -0.854 1.00 0.00 O ATOM 157 NE2 GLN A 15 13.831 2.167 0.351 1.00 0.00 N ATOM 0 H GLN A 15 13.450 -0.850 0.104 1.00 0.00 H new ATOM 0 HA GLN A 15 11.812 1.010 -1.323 1.00 0.00 H new ATOM 0 HB2 GLN A 15 14.565 0.178 -1.136 1.00 0.00 H new ATOM 0 HB3 GLN A 15 14.092 -0.009 -2.813 1.00 0.00 H new ATOM 0 HG2 GLN A 15 14.930 2.307 -2.299 1.00 0.00 H new ATOM 0 HG3 GLN A 15 13.290 2.306 -2.916 1.00 0.00 H new ATOM 0 HE21 GLN A 15 14.427 1.339 0.349 1.00 0.00 H new ATOM 0 HE22 GLN A 15 13.542 2.586 1.235 1.00 0.00 H new ATOM 166 N GLU A 16 11.938 -2.075 -2.345 1.00 0.00 N ATOM 167 CA GLU A 16 11.368 -3.011 -3.304 1.00 0.00 C ATOM 168 C GLU A 16 9.860 -3.145 -3.120 1.00 0.00 C ATOM 169 O GLU A 16 9.180 -3.714 -3.972 1.00 0.00 O ATOM 170 CB GLU A 16 12.045 -4.378 -3.183 1.00 0.00 C ATOM 171 CG GLU A 16 13.480 -4.301 -3.691 1.00 0.00 C ATOM 172 CD GLU A 16 14.126 -5.684 -3.716 1.00 0.00 C ATOM 173 OE1 GLU A 16 14.732 -6.061 -2.687 1.00 0.00 O ATOM 174 OE2 GLU A 16 14.013 -6.359 -4.765 1.00 0.00 O ATOM 0 H GLU A 16 12.459 -2.508 -1.582 1.00 0.00 H new ATOM 0 HA GLU A 16 11.549 -2.617 -4.304 1.00 0.00 H new ATOM 0 HB2 GLU A 16 12.037 -4.705 -2.143 1.00 0.00 H new ATOM 0 HB3 GLU A 16 11.488 -5.120 -3.755 1.00 0.00 H new ATOM 0 HG2 GLU A 16 13.492 -3.872 -4.693 1.00 0.00 H new ATOM 0 HG3 GLU A 16 14.061 -3.636 -3.052 1.00 0.00 H new ATOM 181 N ALA A 17 9.341 -2.621 -2.011 1.00 0.00 N ATOM 182 CA ALA A 17 7.909 -2.609 -1.750 1.00 0.00 C ATOM 183 C ALA A 17 7.342 -1.188 -1.753 1.00 0.00 C ATOM 184 O ALA A 17 6.157 -1.004 -2.020 1.00 0.00 O ATOM 185 CB ALA A 17 7.656 -3.301 -0.412 1.00 0.00 C ATOM 0 H ALA A 17 9.902 -2.195 -1.273 1.00 0.00 H new ATOM 0 HA ALA A 17 7.395 -3.146 -2.548 1.00 0.00 H new ATOM 0 HB1 ALA A 17 6.587 -3.302 -0.199 1.00 0.00 H new ATOM 0 HB2 ALA A 17 8.017 -4.328 -0.460 1.00 0.00 H new ATOM 0 HB3 ALA A 17 8.183 -2.767 0.379 1.00 0.00 H new ATOM 191 N ILE A 18 8.173 -0.184 -1.460 1.00 0.00 N ATOM 192 CA ILE A 18 7.746 1.207 -1.418 1.00 0.00 C ATOM 193 C ILE A 18 7.698 1.797 -2.827 1.00 0.00 C ATOM 194 O ILE A 18 6.864 2.663 -3.094 1.00 0.00 O ATOM 195 CB ILE A 18 8.691 1.996 -0.500 1.00 0.00 C ATOM 196 CG1 ILE A 18 8.374 1.638 0.959 1.00 0.00 C ATOM 197 CG2 ILE A 18 8.550 3.507 -0.709 1.00 0.00 C ATOM 198 CD1 ILE A 18 9.463 2.122 1.921 1.00 0.00 C ATOM 0 H ILE A 18 9.161 -0.319 -1.246 1.00 0.00 H new ATOM 0 HA ILE A 18 6.737 1.271 -1.012 1.00 0.00 H new ATOM 0 HB ILE A 18 9.719 1.727 -0.743 1.00 0.00 H new ATOM 0 HG12 ILE A 18 7.419 2.081 1.241 1.00 0.00 H new ATOM 0 HG13 ILE A 18 8.264 0.557 1.051 1.00 0.00 H new ATOM 0 HG21 ILE A 18 9.234 4.032 -0.042 1.00 0.00 H new ATOM 0 HG22 ILE A 18 8.789 3.755 -1.743 1.00 0.00 H new ATOM 0 HG23 ILE A 18 7.526 3.811 -0.491 1.00 0.00 H new ATOM 0 HD11 ILE A 18 9.196 1.846 2.941 1.00 0.00 H new ATOM 0 HD12 ILE A 18 10.414 1.659 1.657 1.00 0.00 H new ATOM 0 HD13 ILE A 18 9.556 3.206 1.850 1.00 0.00 H new ATOM 210 N GLU A 19 8.569 1.355 -3.738 1.00 0.00 N ATOM 211 CA GLU A 19 8.572 1.922 -5.078 1.00 0.00 C ATOM 212 C GLU A 19 7.313 1.517 -5.839 1.00 0.00 C ATOM 213 O GLU A 19 6.830 2.287 -6.667 1.00 0.00 O ATOM 214 CB GLU A 19 9.830 1.479 -5.827 1.00 0.00 C ATOM 215 CG GLU A 19 11.062 2.197 -5.273 1.00 0.00 C ATOM 216 CD GLU A 19 12.352 1.739 -5.950 1.00 0.00 C ATOM 217 OE1 GLU A 19 12.358 0.626 -6.519 1.00 0.00 O ATOM 218 OE2 GLU A 19 13.334 2.513 -5.896 1.00 0.00 O ATOM 0 H GLU A 19 9.262 0.625 -3.574 1.00 0.00 H new ATOM 0 HA GLU A 19 8.577 3.009 -5.000 1.00 0.00 H new ATOM 0 HB2 GLU A 19 9.957 0.401 -5.732 1.00 0.00 H new ATOM 0 HB3 GLU A 19 9.723 1.695 -6.890 1.00 0.00 H new ATOM 0 HG2 GLU A 19 10.945 3.272 -5.409 1.00 0.00 H new ATOM 0 HG3 GLU A 19 11.133 2.017 -4.200 1.00 0.00 H new ATOM 225 N SER A 20 6.767 0.328 -5.572 1.00 0.00 N ATOM 226 CA SER A 20 5.551 -0.139 -6.214 1.00 0.00 C ATOM 227 C SER A 20 4.307 0.392 -5.509 1.00 0.00 C ATOM 228 O SER A 20 3.242 0.470 -6.117 1.00 0.00 O ATOM 229 CB SER A 20 5.567 -1.662 -6.185 1.00 0.00 C ATOM 230 OG SER A 20 6.657 -2.147 -6.944 1.00 0.00 O ATOM 0 H SER A 20 7.161 -0.333 -4.903 1.00 0.00 H new ATOM 0 HA SER A 20 5.515 0.228 -7.240 1.00 0.00 H new ATOM 0 HB2 SER A 20 5.644 -2.014 -5.156 1.00 0.00 H new ATOM 0 HB3 SER A 20 4.631 -2.052 -6.586 1.00 0.00 H new ATOM 0 HG SER A 20 6.662 -3.127 -6.920 1.00 0.00 H new ATOM 236 N PHE A 21 4.426 0.765 -4.231 1.00 0.00 N ATOM 237 CA PHE A 21 3.310 1.335 -3.490 1.00 0.00 C ATOM 238 C PHE A 21 3.067 2.763 -3.956 1.00 0.00 C ATOM 239 O PHE A 21 1.933 3.151 -4.227 1.00 0.00 O ATOM 240 CB PHE A 21 3.653 1.308 -2.002 1.00 0.00 C ATOM 241 CG PHE A 21 2.500 1.643 -1.073 1.00 0.00 C ATOM 242 CD1 PHE A 21 1.962 2.940 -1.055 1.00 0.00 C ATOM 243 CD2 PHE A 21 1.961 0.664 -0.223 1.00 0.00 C ATOM 244 CE1 PHE A 21 0.872 3.241 -0.227 1.00 0.00 C ATOM 245 CE2 PHE A 21 0.872 0.965 0.605 1.00 0.00 C ATOM 246 CZ PHE A 21 0.320 2.252 0.597 1.00 0.00 C ATOM 0 H PHE A 21 5.288 0.680 -3.692 1.00 0.00 H new ATOM 0 HA PHE A 21 2.402 0.757 -3.664 1.00 0.00 H new ATOM 0 HB2 PHE A 21 4.028 0.316 -1.749 1.00 0.00 H new ATOM 0 HB3 PHE A 21 4.464 2.012 -1.818 1.00 0.00 H new ATOM 0 HD1 PHE A 21 2.390 3.709 -1.682 1.00 0.00 H new ATOM 0 HD2 PHE A 21 2.389 -0.328 -0.207 1.00 0.00 H new ATOM 0 HE1 PHE A 21 0.457 4.238 -0.224 1.00 0.00 H new ATOM 0 HE2 PHE A 21 0.458 0.204 1.250 1.00 0.00 H new ATOM 0 HZ PHE A 21 -0.529 2.481 1.224 1.00 0.00 H new ATOM 256 N THR A 22 4.148 3.539 -4.048 1.00 0.00 N ATOM 257 CA THR A 22 4.099 4.927 -4.504 1.00 0.00 C ATOM 258 C THR A 22 3.827 4.999 -6.005 1.00 0.00 C ATOM 259 O THR A 22 3.612 6.084 -6.543 1.00 0.00 O ATOM 260 CB THR A 22 5.430 5.626 -4.215 1.00 0.00 C ATOM 261 OG1 THR A 22 5.998 5.159 -3.008 1.00 0.00 O ATOM 262 CG2 THR A 22 5.233 7.131 -4.062 1.00 0.00 C ATOM 0 H THR A 22 5.086 3.220 -3.807 1.00 0.00 H new ATOM 0 HA THR A 22 3.291 5.424 -3.967 1.00 0.00 H new ATOM 0 HB THR A 22 6.086 5.407 -5.057 1.00 0.00 H new ATOM 0 HG1 THR A 22 6.590 4.401 -3.197 1.00 0.00 H new ATOM 0 HG21 THR A 22 6.193 7.605 -3.857 1.00 0.00 H new ATOM 0 HG22 THR A 22 4.816 7.539 -4.983 1.00 0.00 H new ATOM 0 HG23 THR A 22 4.549 7.326 -3.236 1.00 0.00 H new ATOM 270 N SER A 23 3.836 3.851 -6.687 1.00 0.00 N ATOM 271 CA SER A 23 3.525 3.801 -8.107 1.00 0.00 C ATOM 272 C SER A 23 2.045 3.529 -8.338 1.00 0.00 C ATOM 273 O SER A 23 1.530 3.773 -9.428 1.00 0.00 O ATOM 274 CB SER A 23 4.328 2.694 -8.773 1.00 0.00 C ATOM 275 OG SER A 23 5.694 3.034 -8.847 1.00 0.00 O ATOM 0 H SER A 23 4.056 2.945 -6.273 1.00 0.00 H new ATOM 0 HA SER A 23 3.781 4.770 -8.537 1.00 0.00 H new ATOM 0 HB2 SER A 23 4.210 1.767 -8.212 1.00 0.00 H new ATOM 0 HB3 SER A 23 3.940 2.511 -9.775 1.00 0.00 H new ATOM 0 HG SER A 23 6.096 2.968 -7.956 1.00 0.00 H new ATOM 281 N LEU A 24 1.364 3.019 -7.309 1.00 0.00 N ATOM 282 CA LEU A 24 -0.040 2.650 -7.380 1.00 0.00 C ATOM 283 C LEU A 24 -0.883 3.546 -6.478 1.00 0.00 C ATOM 284 O LEU A 24 -2.112 3.495 -6.517 1.00 0.00 O ATOM 285 CB LEU A 24 -0.175 1.184 -6.987 1.00 0.00 C ATOM 286 CG LEU A 24 0.411 0.254 -8.054 1.00 0.00 C ATOM 287 CD1 LEU A 24 0.388 -1.184 -7.541 1.00 0.00 C ATOM 288 CD2 LEU A 24 -0.388 0.315 -9.354 1.00 0.00 C ATOM 0 H LEU A 24 1.783 2.851 -6.394 1.00 0.00 H new ATOM 0 HA LEU A 24 -0.408 2.787 -8.397 1.00 0.00 H new ATOM 0 HB2 LEU A 24 0.333 1.014 -6.038 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -1.227 0.944 -6.833 1.00 0.00 H new ATOM 0 HG LEU A 24 1.431 0.581 -8.255 1.00 0.00 H new ATOM 0 HD11 LEU A 24 0.805 -1.847 -8.299 1.00 0.00 H new ATOM 0 HD12 LEU A 24 0.983 -1.255 -6.630 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -0.640 -1.478 -7.327 1.00 0.00 H new ATOM 0 HD21 LEU A 24 0.058 -0.358 -10.087 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -1.418 0.013 -9.163 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -0.375 1.334 -9.742 1.00 0.00 H new ATOM 300 N THR A 25 -0.214 4.365 -5.669 1.00 0.00 N ATOM 301 CA THR A 25 -0.837 5.406 -4.871 1.00 0.00 C ATOM 302 C THR A 25 -0.046 6.686 -5.121 1.00 0.00 C ATOM 303 O THR A 25 1.016 6.632 -5.739 1.00 0.00 O ATOM 304 CB THR A 25 -0.840 5.044 -3.383 1.00 0.00 C ATOM 305 OG1 THR A 25 0.485 5.004 -2.911 1.00 0.00 O ATOM 306 CG2 THR A 25 -1.512 3.696 -3.132 1.00 0.00 C ATOM 0 H THR A 25 0.798 4.318 -5.551 1.00 0.00 H new ATOM 0 HA THR A 25 -1.881 5.532 -5.156 1.00 0.00 H new ATOM 0 HB THR A 25 -1.409 5.806 -2.850 1.00 0.00 H new ATOM 0 HG1 THR A 25 0.957 4.251 -3.324 1.00 0.00 H new ATOM 0 HG21 THR A 25 -1.495 3.474 -2.065 1.00 0.00 H new ATOM 0 HG22 THR A 25 -2.545 3.734 -3.478 1.00 0.00 H new ATOM 0 HG23 THR A 25 -0.977 2.916 -3.674 1.00 0.00 H new ATOM 314 N LYS A 26 -0.537 7.838 -4.655 1.00 0.00 N ATOM 315 CA LYS A 26 0.117 9.114 -4.929 1.00 0.00 C ATOM 316 C LYS A 26 0.498 9.849 -3.645 1.00 0.00 C ATOM 317 O LYS A 26 0.573 11.078 -3.628 1.00 0.00 O ATOM 318 CB LYS A 26 -0.743 9.955 -5.879 1.00 0.00 C ATOM 319 CG LYS A 26 -0.929 9.267 -7.241 1.00 0.00 C ATOM 320 CD LYS A 26 0.396 9.040 -7.988 1.00 0.00 C ATOM 321 CE LYS A 26 1.113 10.358 -8.288 1.00 0.00 C ATOM 322 NZ LYS A 26 0.319 11.218 -9.185 1.00 0.00 N ATOM 0 H LYS A 26 -1.382 7.910 -4.089 1.00 0.00 H new ATOM 0 HA LYS A 26 1.062 8.920 -5.437 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -1.718 10.133 -5.425 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -0.277 10.929 -6.025 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -1.424 8.307 -7.092 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -1.589 9.874 -7.861 1.00 0.00 H new ATOM 0 HD2 LYS A 26 1.046 8.401 -7.390 1.00 0.00 H new ATOM 0 HD3 LYS A 26 0.201 8.512 -8.921 1.00 0.00 H new ATOM 0 HE2 LYS A 26 1.308 10.887 -7.355 1.00 0.00 H new ATOM 0 HE3 LYS A 26 2.081 10.150 -8.745 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 0.901 12.020 -9.502 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 0.010 10.667 -10.011 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -0.515 11.575 -8.676 1.00 0.00 H new ATOM 336 N CYS A 27 0.740 9.096 -2.569 1.00 0.00 N ATOM 337 CA CYS A 27 1.250 9.654 -1.323 1.00 0.00 C ATOM 338 C CYS A 27 2.772 9.710 -1.382 1.00 0.00 C ATOM 339 O CYS A 27 3.376 9.282 -2.367 1.00 0.00 O ATOM 340 CB CYS A 27 0.764 8.804 -0.147 1.00 0.00 C ATOM 341 SG CYS A 27 1.408 7.117 -0.299 1.00 0.00 S ATOM 0 H CYS A 27 0.587 8.088 -2.541 1.00 0.00 H new ATOM 0 HA CYS A 27 0.877 10.669 -1.182 1.00 0.00 H new ATOM 0 HB2 CYS A 27 1.094 9.245 0.793 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.326 8.786 -0.125 1.00 0.00 H new ATOM 0 HG CYS A 27 0.870 6.539 -1.332 1.00 0.00 H new ATOM 347 N ASP A 28 3.411 10.234 -0.335 1.00 0.00 N ATOM 348 CA ASP A 28 4.857 10.258 -0.249 1.00 0.00 C ATOM 349 C ASP A 28 5.387 8.861 0.079 1.00 0.00 C ATOM 350 O ASP A 28 4.667 8.060 0.677 1.00 0.00 O ATOM 351 CB ASP A 28 5.254 11.253 0.836 1.00 0.00 C ATOM 352 CG ASP A 28 4.839 12.671 0.464 1.00 0.00 C ATOM 353 OD1 ASP A 28 5.521 13.270 -0.399 1.00 0.00 O ATOM 354 OD2 ASP A 28 3.837 13.147 1.047 1.00 0.00 O ATOM 0 H ASP A 28 2.938 10.649 0.468 1.00 0.00 H new ATOM 0 HA ASP A 28 5.288 10.563 -1.203 1.00 0.00 H new ATOM 0 HB2 ASP A 28 4.787 10.971 1.780 1.00 0.00 H new ATOM 0 HB3 ASP A 28 6.332 11.216 0.990 1.00 0.00 H new ATOM 672 N ALA A 46 -1.463 -4.334 1.473 1.00 0.00 N ATOM 673 CA ALA A 46 -1.107 -3.009 1.954 1.00 0.00 C ATOM 674 C ALA A 46 -1.816 -1.917 1.158 1.00 0.00 C ATOM 675 O ALA A 46 -2.183 -0.883 1.712 1.00 0.00 O ATOM 676 CB ALA A 46 0.400 -2.855 1.797 1.00 0.00 C ATOM 0 HA ALA A 46 -1.412 -2.906 2.995 1.00 0.00 H new ATOM 0 HB1 ALA A 46 0.704 -1.869 2.149 1.00 0.00 H new ATOM 0 HB2 ALA A 46 0.907 -3.622 2.383 1.00 0.00 H new ATOM 0 HB3 ALA A 46 0.669 -2.964 0.746 1.00 0.00 H new ATOM 682 N LEU A 47 -2.011 -2.136 -0.145 1.00 0.00 N ATOM 683 CA LEU A 47 -2.695 -1.171 -0.986 1.00 0.00 C ATOM 684 C LEU A 47 -4.165 -1.094 -0.589 1.00 0.00 C ATOM 685 O LEU A 47 -4.770 -0.029 -0.660 1.00 0.00 O ATOM 686 CB LEU A 47 -2.539 -1.598 -2.447 1.00 0.00 C ATOM 687 CG LEU A 47 -1.118 -1.388 -2.968 1.00 0.00 C ATOM 688 CD1 LEU A 47 -1.030 -1.955 -4.385 1.00 0.00 C ATOM 689 CD2 LEU A 47 -0.748 0.092 -3.010 1.00 0.00 C ATOM 0 H LEU A 47 -1.702 -2.976 -0.634 1.00 0.00 H new ATOM 0 HA LEU A 47 -2.261 -0.179 -0.858 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -2.807 -2.650 -2.546 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -3.237 -1.032 -3.064 1.00 0.00 H new ATOM 0 HG LEU A 47 -0.427 -1.895 -2.295 1.00 0.00 H new ATOM 0 HD11 LEU A 47 -0.021 -1.813 -4.772 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -1.265 -3.019 -4.366 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -1.741 -1.438 -5.029 1.00 0.00 H new ATOM 0 HD21 LEU A 47 0.269 0.202 -3.386 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -1.437 0.621 -3.668 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -0.811 0.512 -2.006 1.00 0.00 H new ATOM 701 N ASN A 48 -4.740 -2.222 -0.165 1.00 0.00 N ATOM 702 CA ASN A 48 -6.137 -2.282 0.241 1.00 0.00 C ATOM 703 C ASN A 48 -6.346 -1.459 1.500 1.00 0.00 C ATOM 704 O ASN A 48 -7.386 -0.827 1.666 1.00 0.00 O ATOM 705 CB ASN A 48 -6.527 -3.736 0.500 1.00 0.00 C ATOM 706 CG ASN A 48 -5.961 -4.634 -0.577 1.00 0.00 C ATOM 707 OD1 ASN A 48 -6.610 -4.925 -1.576 1.00 0.00 O ATOM 708 ND2 ASN A 48 -4.727 -5.069 -0.358 1.00 0.00 N ATOM 0 H ASN A 48 -4.249 -3.113 -0.095 1.00 0.00 H new ATOM 0 HA ASN A 48 -6.762 -1.875 -0.554 1.00 0.00 H new ATOM 0 HB2 ASN A 48 -6.157 -4.050 1.476 1.00 0.00 H new ATOM 0 HB3 ASN A 48 -7.613 -3.829 0.526 1.00 0.00 H new ATOM 0 HD21 ASN A 48 -4.272 -5.677 -1.039 1.00 0.00 H new ATOM 0 HD22 ASN A 48 -4.233 -4.795 0.491 1.00 0.00 H new ATOM 715 N ASP A 49 -5.349 -1.466 2.393 1.00 0.00 N ATOM 716 CA ASP A 49 -5.438 -0.703 3.629 1.00 0.00 C ATOM 717 C ASP A 49 -5.433 0.793 3.336 1.00 0.00 C ATOM 718 O ASP A 49 -5.983 1.584 4.098 1.00 0.00 O ATOM 719 CB ASP A 49 -4.262 -1.059 4.536 1.00 0.00 C ATOM 720 CG ASP A 49 -4.613 -0.845 6.005 1.00 0.00 C ATOM 721 OD1 ASP A 49 -5.648 -1.396 6.439 1.00 0.00 O ATOM 722 OD2 ASP A 49 -3.842 -0.132 6.683 1.00 0.00 O ATOM 0 H ASP A 49 -4.481 -1.989 2.278 1.00 0.00 H new ATOM 0 HA ASP A 49 -6.373 -0.954 4.130 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -3.977 -2.099 4.375 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -3.399 -0.448 4.273 1.00 0.00 H new ATOM 727 N TYR A 50 -4.811 1.180 2.219 1.00 0.00 N ATOM 728 CA TYR A 50 -4.767 2.562 1.775 1.00 0.00 C ATOM 729 C TYR A 50 -6.048 2.906 1.020 1.00 0.00 C ATOM 730 O TYR A 50 -6.517 4.039 1.064 1.00 0.00 O ATOM 731 CB TYR A 50 -3.531 2.738 0.896 1.00 0.00 C ATOM 732 CG TYR A 50 -3.326 4.142 0.375 1.00 0.00 C ATOM 733 CD1 TYR A 50 -3.925 4.527 -0.835 1.00 0.00 C ATOM 734 CD2 TYR A 50 -2.544 5.056 1.095 1.00 0.00 C ATOM 735 CE1 TYR A 50 -3.740 5.824 -1.331 1.00 0.00 C ATOM 736 CE2 TYR A 50 -2.355 6.357 0.606 1.00 0.00 C ATOM 737 CZ TYR A 50 -2.955 6.747 -0.609 1.00 0.00 C ATOM 738 OH TYR A 50 -2.779 8.012 -1.090 1.00 0.00 O ATOM 0 H TYR A 50 -4.323 0.534 1.599 1.00 0.00 H new ATOM 0 HA TYR A 50 -4.700 3.241 2.625 1.00 0.00 H new ATOM 0 HB2 TYR A 50 -2.650 2.444 1.467 1.00 0.00 H new ATOM 0 HB3 TYR A 50 -3.604 2.057 0.048 1.00 0.00 H new ATOM 0 HD1 TYR A 50 -4.530 3.821 -1.385 1.00 0.00 H new ATOM 0 HD2 TYR A 50 -2.087 4.758 2.027 1.00 0.00 H new ATOM 0 HE1 TYR A 50 -4.198 6.117 -2.264 1.00 0.00 H new ATOM 0 HE2 TYR A 50 -1.750 7.060 1.160 1.00 0.00 H new ATOM 0 HH TYR A 50 -2.658 8.633 -0.341 1.00 0.00 H new ATOM 748 N TYR A 51 -6.619 1.921 0.326 1.00 0.00 N ATOM 749 CA TYR A 51 -7.883 2.082 -0.379 1.00 0.00 C ATOM 750 C TYR A 51 -9.065 2.026 0.590 1.00 0.00 C ATOM 751 O TYR A 51 -10.207 2.217 0.184 1.00 0.00 O ATOM 752 CB TYR A 51 -8.007 1.011 -1.465 1.00 0.00 C ATOM 753 CG TYR A 51 -6.909 1.063 -2.502 1.00 0.00 C ATOM 754 CD1 TYR A 51 -6.429 2.307 -2.939 1.00 0.00 C ATOM 755 CD2 TYR A 51 -6.361 -0.123 -3.018 1.00 0.00 C ATOM 756 CE1 TYR A 51 -5.399 2.369 -3.887 1.00 0.00 C ATOM 757 CE2 TYR A 51 -5.334 -0.065 -3.972 1.00 0.00 C ATOM 758 CZ TYR A 51 -4.848 1.183 -4.413 1.00 0.00 C ATOM 759 OH TYR A 51 -3.848 1.237 -5.340 1.00 0.00 O ATOM 0 H TYR A 51 -6.214 0.989 0.239 1.00 0.00 H new ATOM 0 HA TYR A 51 -7.899 3.064 -0.852 1.00 0.00 H new ATOM 0 HB2 TYR A 51 -8.003 0.028 -0.994 1.00 0.00 H new ATOM 0 HB3 TYR A 51 -8.970 1.122 -1.963 1.00 0.00 H new ATOM 0 HD1 TYR A 51 -6.854 3.218 -2.544 1.00 0.00 H new ATOM 0 HD2 TYR A 51 -6.730 -1.080 -2.680 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -5.026 3.328 -4.216 1.00 0.00 H new ATOM 0 HE2 TYR A 51 -4.915 -0.978 -4.369 1.00 0.00 H new ATOM 0 HH TYR A 51 -3.534 2.161 -5.429 1.00 0.00 H new ATOM 769 N ASP A 52 -8.795 1.764 1.871 1.00 0.00 N ATOM 770 CA ASP A 52 -9.804 1.758 2.912 1.00 0.00 C ATOM 771 C ASP A 52 -9.712 3.002 3.787 1.00 0.00 C ATOM 772 O ASP A 52 -10.712 3.418 4.372 1.00 0.00 O ATOM 773 CB ASP A 52 -9.572 0.539 3.800 1.00 0.00 C ATOM 774 CG ASP A 52 -9.953 -0.789 3.142 1.00 0.00 C ATOM 775 OD1 ASP A 52 -10.715 -0.761 2.149 1.00 0.00 O ATOM 776 OD2 ASP A 52 -9.475 -1.831 3.645 1.00 0.00 O ATOM 0 H ASP A 52 -7.857 1.549 2.210 1.00 0.00 H new ATOM 0 HA ASP A 52 -10.786 1.735 2.439 1.00 0.00 H new ATOM 0 HB2 ASP A 52 -8.520 0.504 4.084 1.00 0.00 H new ATOM 0 HB3 ASP A 52 -10.147 0.656 4.719 1.00 0.00 H new ATOM 781 N LYS A 53 -8.519 3.598 3.886 1.00 0.00 N ATOM 782 CA LYS A 53 -8.256 4.653 4.850 1.00 0.00 C ATOM 783 C LYS A 53 -7.752 5.954 4.222 1.00 0.00 C ATOM 784 O LYS A 53 -7.701 6.974 4.908 1.00 0.00 O ATOM 785 CB LYS A 53 -7.244 4.113 5.855 1.00 0.00 C ATOM 786 CG LYS A 53 -7.795 2.871 6.558 1.00 0.00 C ATOM 787 CD LYS A 53 -6.729 2.357 7.515 1.00 0.00 C ATOM 788 CE LYS A 53 -7.188 1.072 8.203 1.00 0.00 C ATOM 789 NZ LYS A 53 -8.375 1.302 9.051 1.00 0.00 N ATOM 0 H LYS A 53 -7.718 3.359 3.301 1.00 0.00 H new ATOM 0 HA LYS A 53 -9.197 4.919 5.331 1.00 0.00 H new ATOM 0 HB2 LYS A 53 -6.313 3.866 5.345 1.00 0.00 H new ATOM 0 HB3 LYS A 53 -7.010 4.881 6.592 1.00 0.00 H new ATOM 0 HG2 LYS A 53 -8.708 3.115 7.101 1.00 0.00 H new ATOM 0 HG3 LYS A 53 -8.053 2.104 5.828 1.00 0.00 H new ATOM 0 HD2 LYS A 53 -5.804 2.172 6.970 1.00 0.00 H new ATOM 0 HD3 LYS A 53 -6.510 3.117 8.265 1.00 0.00 H new ATOM 0 HE2 LYS A 53 -7.419 0.318 7.450 1.00 0.00 H new ATOM 0 HE3 LYS A 53 -6.376 0.675 8.813 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 -8.557 0.458 9.630 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 -8.205 2.118 9.673 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 -9.201 1.492 8.448 1.00 0.00 H new ATOM 803 N GLU A 54 -7.381 5.936 2.941 1.00 0.00 N ATOM 804 CA GLU A 54 -6.851 7.111 2.253 1.00 0.00 C ATOM 805 C GLU A 54 -7.474 7.275 0.867 1.00 0.00 C ATOM 806 O GLU A 54 -7.021 8.107 0.081 1.00 0.00 O ATOM 807 CB GLU A 54 -5.331 6.998 2.113 1.00 0.00 C ATOM 808 CG GLU A 54 -4.606 6.851 3.456 1.00 0.00 C ATOM 809 CD GLU A 54 -4.760 8.081 4.358 1.00 0.00 C ATOM 810 OE1 GLU A 54 -5.058 9.174 3.825 1.00 0.00 O ATOM 811 OE2 GLU A 54 -4.573 7.917 5.585 1.00 0.00 O ATOM 0 H GLU A 54 -7.440 5.105 2.352 1.00 0.00 H new ATOM 0 HA GLU A 54 -7.104 7.986 2.852 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -5.094 6.139 1.485 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -4.954 7.883 1.600 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -4.992 5.975 3.977 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -3.547 6.672 3.273 1.00 0.00 H new ATOM 818 N ILE A 55 -8.511 6.493 0.554 1.00 0.00 N ATOM 819 CA ILE A 55 -9.151 6.527 -0.750 1.00 0.00 C ATOM 820 C ILE A 55 -9.773 7.904 -1.006 1.00 0.00 C ATOM 821 O ILE A 55 -10.171 8.597 -0.070 1.00 0.00 O ATOM 822 CB ILE A 55 -10.169 5.385 -0.849 1.00 0.00 C ATOM 823 CG1 ILE A 55 -10.756 5.321 -2.265 1.00 0.00 C ATOM 824 CG2 ILE A 55 -11.260 5.540 0.213 1.00 0.00 C ATOM 825 CD1 ILE A 55 -11.579 4.049 -2.480 1.00 0.00 C ATOM 0 H ILE A 55 -8.925 5.822 1.201 1.00 0.00 H new ATOM 0 HA ILE A 55 -8.410 6.374 -1.534 1.00 0.00 H new ATOM 0 HB ILE A 55 -9.662 4.440 -0.656 1.00 0.00 H new ATOM 0 HG12 ILE A 55 -11.384 6.195 -2.438 1.00 0.00 H new ATOM 0 HG13 ILE A 55 -9.948 5.360 -2.996 1.00 0.00 H new ATOM 0 HG21 ILE A 55 -11.972 4.720 0.125 1.00 0.00 H new ATOM 0 HG22 ILE A 55 -10.808 5.524 1.205 1.00 0.00 H new ATOM 0 HG23 ILE A 55 -11.778 6.488 0.066 1.00 0.00 H new ATOM 0 HD11 ILE A 55 -11.978 4.041 -3.494 1.00 0.00 H new ATOM 0 HD12 ILE A 55 -10.944 3.175 -2.333 1.00 0.00 H new ATOM 0 HD13 ILE A 55 -12.402 4.023 -1.766 1.00 0.00 H new ATOM 837 N GLY A 56 -9.859 8.306 -2.279 1.00 0.00 N ATOM 838 CA GLY A 56 -10.324 9.632 -2.655 1.00 0.00 C ATOM 839 C GLY A 56 -11.826 9.835 -2.438 1.00 0.00 C ATOM 840 O GLY A 56 -12.283 10.977 -2.414 1.00 0.00 O ATOM 0 H GLY A 56 -9.607 7.716 -3.072 1.00 0.00 H new ATOM 0 HA2 GLY A 56 -9.777 10.378 -2.078 1.00 0.00 H new ATOM 0 HA3 GLY A 56 -10.089 9.807 -3.705 1.00 0.00 H new ATOM 844 N THR A 57 -12.593 8.752 -2.277 1.00 0.00 N ATOM 845 CA THR A 57 -14.030 8.847 -2.045 1.00 0.00 C ATOM 846 C THR A 57 -14.563 7.590 -1.366 1.00 0.00 C ATOM 847 O THR A 57 -13.920 6.539 -1.395 1.00 0.00 O ATOM 848 CB THR A 57 -14.760 9.087 -3.370 1.00 0.00 C ATOM 849 OG1 THR A 57 -16.131 9.289 -3.112 1.00 0.00 O ATOM 850 CG2 THR A 57 -14.604 7.906 -4.327 1.00 0.00 C ATOM 0 H THR A 57 -12.236 7.797 -2.304 1.00 0.00 H new ATOM 0 HA THR A 57 -14.213 9.690 -1.379 1.00 0.00 H new ATOM 0 HB THR A 57 -14.320 9.966 -3.841 1.00 0.00 H new ATOM 0 HG1 THR A 57 -16.603 9.445 -3.956 1.00 0.00 H new ATOM 0 HG21 THR A 57 -15.136 8.116 -5.255 1.00 0.00 H new ATOM 0 HG22 THR A 57 -13.547 7.750 -4.543 1.00 0.00 H new ATOM 0 HG23 THR A 57 -15.017 7.008 -3.867 1.00 0.00 H new ATOM 858 N PHE A 58 -15.744 7.706 -0.754 1.00 0.00 N ATOM 859 CA PHE A 58 -16.414 6.615 -0.060 1.00 0.00 C ATOM 860 C PHE A 58 -17.790 6.352 -0.669 1.00 0.00 C ATOM 861 O PHE A 58 -18.571 5.556 -0.145 1.00 0.00 O ATOM 862 CB PHE A 58 -16.512 6.969 1.417 1.00 0.00 C ATOM 863 CG PHE A 58 -15.143 7.113 2.030 1.00 0.00 C ATOM 864 CD1 PHE A 58 -14.490 5.979 2.529 1.00 0.00 C ATOM 865 CD2 PHE A 58 -14.521 8.365 2.078 1.00 0.00 C ATOM 866 CE1 PHE A 58 -13.207 6.095 3.077 1.00 0.00 C ATOM 867 CE2 PHE A 58 -13.236 8.484 2.630 1.00 0.00 C ATOM 868 CZ PHE A 58 -12.580 7.349 3.131 1.00 0.00 C ATOM 0 H PHE A 58 -16.268 8.581 -0.729 1.00 0.00 H new ATOM 0 HA PHE A 58 -15.840 5.695 -0.168 1.00 0.00 H new ATOM 0 HB2 PHE A 58 -17.067 7.900 1.535 1.00 0.00 H new ATOM 0 HB3 PHE A 58 -17.071 6.195 1.944 1.00 0.00 H new ATOM 0 HD1 PHE A 58 -14.976 5.015 2.491 1.00 0.00 H new ATOM 0 HD2 PHE A 58 -15.028 9.237 1.692 1.00 0.00 H new ATOM 0 HE1 PHE A 58 -12.701 5.220 3.458 1.00 0.00 H new ATOM 0 HE2 PHE A 58 -12.752 9.449 2.669 1.00 0.00 H new ATOM 0 HZ PHE A 58 -11.592 7.441 3.558 1.00 0.00 H new ATOM 878 N THR A 59 -18.080 7.027 -1.782 1.00 0.00 N ATOM 879 CA THR A 59 -19.348 6.920 -2.494 1.00 0.00 C ATOM 880 C THR A 59 -19.103 6.832 -4.004 1.00 0.00 C ATOM 881 O THR A 59 -17.963 6.927 -4.458 1.00 0.00 O ATOM 882 CB THR A 59 -20.249 8.100 -2.111 1.00 0.00 C ATOM 883 OG1 THR A 59 -21.527 7.954 -2.692 1.00 0.00 O ATOM 884 CG2 THR A 59 -19.654 9.439 -2.546 1.00 0.00 C ATOM 0 H THR A 59 -17.425 7.675 -2.220 1.00 0.00 H new ATOM 0 HA THR A 59 -19.863 6.004 -2.205 1.00 0.00 H new ATOM 0 HB THR A 59 -20.331 8.097 -1.024 1.00 0.00 H new ATOM 0 HG1 THR A 59 -22.091 8.714 -2.437 1.00 0.00 H new ATOM 0 HG21 THR A 59 -20.325 10.247 -2.255 1.00 0.00 H new ATOM 0 HG22 THR A 59 -18.686 9.580 -2.066 1.00 0.00 H new ATOM 0 HG23 THR A 59 -19.526 9.446 -3.628 1.00 0.00 H new