USER MOD reduce.3.24.130724 H: found=0, std=0, add=205, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 205 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 Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot -74:sc= 0.0775 USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=-0.033) USER MOD Single : A 21 LYS NZ :NH3+ -150:sc= 0 (180deg=-0.0131) USER MOD Single : A 22 CYS SG : rot 180:sc= -0.0131 USER MOD Single : A 23 MET CE :methyl -140:sc= -0.498 (180deg=-1.35) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 ASN : amide:sc= 0 X(o=0,f=-0.01) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 33 LYS NZ :NH3+ 167:sc= 0.0406 (180deg=0.0217) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 38 GLN : amide:sc= 0 K(o=0,f=-0.79) USER MOD Single : A 39 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 92 N GLY A 12 0.810 -2.269 -2.353 1.00 0.00 N ATOM 93 CA GLY A 12 1.150 -2.005 -3.736 1.00 0.00 C ATOM 94 C GLY A 12 -0.033 -1.514 -4.549 1.00 0.00 C ATOM 95 O GLY A 12 0.079 -1.324 -5.759 1.00 0.00 O ATOM 0 HA2 GLY A 12 1.945 -1.261 -3.774 1.00 0.00 H new ATOM 0 HA3 GLY A 12 1.543 -2.915 -4.189 1.00 0.00 H new ATOM 99 N ARG A 13 -1.173 -1.320 -3.890 1.00 0.00 N ATOM 100 CA ARG A 13 -2.371 -0.863 -4.574 1.00 0.00 C ATOM 101 C ARG A 13 -3.428 -0.404 -3.572 1.00 0.00 C ATOM 102 O ARG A 13 -3.445 -0.852 -2.428 1.00 0.00 O ATOM 103 CB ARG A 13 -2.927 -1.996 -5.426 1.00 0.00 C ATOM 104 CG ARG A 13 -4.394 -1.833 -5.759 1.00 0.00 C ATOM 105 CD ARG A 13 -5.103 -3.171 -5.738 1.00 0.00 C ATOM 106 NE ARG A 13 -4.648 -4.052 -6.813 1.00 0.00 N ATOM 107 CZ ARG A 13 -3.767 -5.038 -6.652 1.00 0.00 C ATOM 108 NH1 ARG A 13 -3.236 -5.285 -5.459 1.00 0.00 N ATOM 109 NH2 ARG A 13 -3.415 -5.785 -7.690 1.00 0.00 N ATOM 0 H ARG A 13 -1.288 -1.472 -2.888 1.00 0.00 H new ATOM 0 HA ARG A 13 -2.111 -0.016 -5.208 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -2.356 -2.058 -6.353 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -2.784 -2.940 -4.900 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -4.861 -1.158 -5.042 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -4.499 -1.376 -6.743 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -4.933 -3.656 -4.777 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -6.178 -3.013 -5.830 1.00 0.00 H new ATOM 0 HE ARG A 13 -5.030 -3.902 -7.747 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -3.502 -4.717 -4.655 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -2.562 -6.043 -5.348 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -3.819 -5.604 -8.609 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -2.741 -6.541 -7.569 1.00 0.00 H new ATOM 123 N ALA A 14 -4.327 0.469 -4.020 1.00 0.00 N ATOM 124 CA ALA A 14 -5.391 0.969 -3.168 1.00 0.00 C ATOM 125 C ALA A 14 -6.779 0.606 -3.694 1.00 0.00 C ATOM 126 O ALA A 14 -6.926 0.117 -4.813 1.00 0.00 O ATOM 127 CB ALA A 14 -5.274 2.470 -3.020 1.00 0.00 C ATOM 0 H ALA A 14 -4.336 0.842 -4.969 1.00 0.00 H new ATOM 0 HA ALA A 14 -5.276 0.490 -2.196 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -6.076 2.836 -2.379 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -4.311 2.718 -2.573 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -5.350 2.939 -4.001 1.00 0.00 H new ATOM 133 N TYR A 15 -7.793 0.871 -2.870 1.00 0.00 N ATOM 134 CA TYR A 15 -9.186 0.600 -3.222 1.00 0.00 C ATOM 135 C TYR A 15 -10.046 1.828 -2.928 1.00 0.00 C ATOM 136 O TYR A 15 -10.157 2.254 -1.779 1.00 0.00 O ATOM 137 CB TYR A 15 -9.709 -0.609 -2.441 1.00 0.00 C ATOM 138 CG TYR A 15 -11.183 -0.888 -2.657 1.00 0.00 C ATOM 139 CD1 TYR A 15 -12.149 -0.231 -1.905 1.00 0.00 C ATOM 140 CD2 TYR A 15 -11.607 -1.807 -3.609 1.00 0.00 C ATOM 141 CE1 TYR A 15 -13.495 -0.481 -2.097 1.00 0.00 C ATOM 142 CE2 TYR A 15 -12.951 -2.062 -3.807 1.00 0.00 C ATOM 143 CZ TYR A 15 -13.889 -1.398 -3.048 1.00 0.00 C ATOM 144 OH TYR A 15 -15.229 -1.649 -3.240 1.00 0.00 O ATOM 0 H TYR A 15 -7.672 1.278 -1.943 1.00 0.00 H new ATOM 0 HA TYR A 15 -9.241 0.375 -4.287 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -9.136 -1.491 -2.729 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -9.532 -0.447 -1.378 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -11.843 0.487 -1.158 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -10.874 -2.331 -4.204 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -14.234 0.039 -1.505 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -13.264 -2.778 -4.553 1.00 0.00 H new ATOM 0 HH TYR A 15 -15.338 -2.319 -3.947 1.00 0.00 H new ATOM 154 N SER A 16 -10.639 2.405 -3.969 1.00 0.00 N ATOM 155 CA SER A 16 -11.469 3.594 -3.807 1.00 0.00 C ATOM 156 C SER A 16 -12.941 3.229 -3.654 1.00 0.00 C ATOM 157 O SER A 16 -13.514 2.542 -4.501 1.00 0.00 O ATOM 158 CB SER A 16 -11.285 4.537 -5.000 1.00 0.00 C ATOM 159 OG SER A 16 -10.699 3.862 -6.101 1.00 0.00 O ATOM 0 H SER A 16 -10.561 2.070 -4.929 1.00 0.00 H new ATOM 0 HA SER A 16 -11.150 4.100 -2.896 1.00 0.00 H new ATOM 0 HB2 SER A 16 -12.251 4.948 -5.294 1.00 0.00 H new ATOM 0 HB3 SER A 16 -10.656 5.378 -4.709 1.00 0.00 H new ATOM 0 HG SER A 16 -9.746 3.716 -5.926 1.00 0.00 H new ATOM 165 N GLN A 17 -13.547 3.700 -2.569 1.00 0.00 N ATOM 166 CA GLN A 17 -14.951 3.432 -2.302 1.00 0.00 C ATOM 167 C GLN A 17 -15.844 4.291 -3.188 1.00 0.00 C ATOM 168 O GLN A 17 -16.964 3.905 -3.521 1.00 0.00 O ATOM 169 CB GLN A 17 -15.271 3.688 -0.828 1.00 0.00 C ATOM 170 CG GLN A 17 -15.256 2.429 0.025 1.00 0.00 C ATOM 171 CD GLN A 17 -16.569 2.196 0.747 1.00 0.00 C ATOM 172 OE1 GLN A 17 -17.627 2.116 0.123 1.00 0.00 O ATOM 173 NE2 GLN A 17 -16.506 2.085 2.069 1.00 0.00 N ATOM 0 H GLN A 17 -13.085 4.270 -1.861 1.00 0.00 H new ATOM 0 HA GLN A 17 -15.146 2.384 -2.529 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -14.548 4.398 -0.426 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -16.253 4.156 -0.754 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -15.036 1.569 -0.608 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -14.451 2.500 0.757 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -15.607 2.158 2.545 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -17.357 1.927 2.609 1.00 0.00 H new ATOM 182 N ASP A 18 -15.337 5.457 -3.566 1.00 0.00 N ATOM 183 CA ASP A 18 -16.083 6.375 -4.415 1.00 0.00 C ATOM 184 C ASP A 18 -16.316 5.770 -5.795 1.00 0.00 C ATOM 185 O ASP A 18 -17.455 5.624 -6.238 1.00 0.00 O ATOM 186 CB ASP A 18 -15.336 7.703 -4.546 1.00 0.00 C ATOM 187 CG ASP A 18 -15.063 8.349 -3.201 1.00 0.00 C ATOM 188 OD1 ASP A 18 -16.016 8.489 -2.405 1.00 0.00 O ATOM 189 OD2 ASP A 18 -13.896 8.714 -2.944 1.00 0.00 O ATOM 0 H ASP A 18 -14.411 5.789 -3.297 1.00 0.00 H new ATOM 0 HA ASP A 18 -17.052 6.557 -3.949 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -14.392 7.536 -5.064 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -15.921 8.386 -5.162 1.00 0.00 H new ATOM 194 N LEU A 19 -15.226 5.420 -6.471 1.00 0.00 N ATOM 195 CA LEU A 19 -15.308 4.831 -7.800 1.00 0.00 C ATOM 196 C LEU A 19 -15.812 3.394 -7.738 1.00 0.00 C ATOM 197 O LEU A 19 -16.326 2.863 -8.723 1.00 0.00 O ATOM 198 CB LEU A 19 -13.939 4.877 -8.485 1.00 0.00 C ATOM 199 CG LEU A 19 -13.442 6.278 -8.845 1.00 0.00 C ATOM 200 CD1 LEU A 19 -11.935 6.272 -9.056 1.00 0.00 C ATOM 201 CD2 LEU A 19 -14.153 6.792 -10.087 1.00 0.00 C ATOM 0 H LEU A 19 -14.276 5.535 -6.119 1.00 0.00 H new ATOM 0 HA LEU A 19 -16.020 5.416 -8.382 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -13.206 4.405 -7.830 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -13.985 4.279 -9.395 1.00 0.00 H new ATOM 0 HG LEU A 19 -13.670 6.948 -8.016 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -11.599 7.277 -9.311 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -11.441 5.946 -8.141 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -11.684 5.589 -9.867 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -13.787 7.790 -10.329 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -13.956 6.121 -10.923 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -15.226 6.834 -9.901 1.00 0.00 H new ATOM 213 N GLY A 20 -15.663 2.768 -6.576 1.00 0.00 N ATOM 214 CA GLY A 20 -16.108 1.397 -6.410 1.00 0.00 C ATOM 215 C GLY A 20 -15.164 0.399 -7.051 1.00 0.00 C ATOM 216 O GLY A 20 -15.596 -0.499 -7.774 1.00 0.00 O ATOM 0 H GLY A 20 -15.242 3.185 -5.746 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -16.200 1.174 -5.347 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -17.101 1.285 -6.846 1.00 0.00 H new ATOM 220 N LYS A 21 -13.872 0.555 -6.785 1.00 0.00 N ATOM 221 CA LYS A 21 -12.861 -0.337 -7.340 1.00 0.00 C ATOM 222 C LYS A 21 -11.510 -0.070 -6.691 1.00 0.00 C ATOM 223 O LYS A 21 -11.412 0.719 -5.752 1.00 0.00 O ATOM 224 CB LYS A 21 -12.763 -0.153 -8.856 1.00 0.00 C ATOM 225 CG LYS A 21 -12.459 1.276 -9.276 1.00 0.00 C ATOM 226 CD LYS A 21 -10.982 1.464 -9.586 1.00 0.00 C ATOM 227 CE LYS A 21 -10.678 1.164 -11.044 1.00 0.00 C ATOM 228 NZ LYS A 21 -11.100 2.274 -11.940 1.00 0.00 N ATOM 0 H LYS A 21 -13.500 1.293 -6.187 1.00 0.00 H new ATOM 0 HA LYS A 21 -13.154 -1.366 -7.132 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -11.985 -0.810 -9.244 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -13.702 -0.466 -9.313 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -13.052 1.532 -10.154 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -12.755 1.961 -8.481 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -10.688 2.488 -9.355 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -10.389 0.810 -8.947 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -9.609 0.988 -11.163 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -11.187 0.246 -11.339 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -11.360 1.889 -12.871 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -11.920 2.762 -11.526 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -10.316 2.948 -12.051 1.00 0.00 H new ATOM 242 N CYS A 22 -10.467 -0.726 -7.188 1.00 0.00 N ATOM 243 CA CYS A 22 -9.134 -0.537 -6.634 1.00 0.00 C ATOM 244 C CYS A 22 -8.085 -0.385 -7.724 1.00 0.00 C ATOM 245 O CYS A 22 -8.100 -1.097 -8.728 1.00 0.00 O ATOM 246 CB CYS A 22 -8.757 -1.698 -5.708 1.00 0.00 C ATOM 247 SG CYS A 22 -9.332 -3.335 -6.265 1.00 0.00 S ATOM 0 H CYS A 22 -10.518 -1.386 -7.964 1.00 0.00 H new ATOM 0 HA CYS A 22 -9.158 0.387 -6.056 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -7.672 -1.725 -5.605 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -9.167 -1.502 -4.717 1.00 0.00 H new ATOM 0 HG CYS A 22 -8.957 -4.240 -5.411 1.00 0.00 H new ATOM 252 N MET A 23 -7.166 0.546 -7.503 1.00 0.00 N ATOM 253 CA MET A 23 -6.090 0.806 -8.441 1.00 0.00 C ATOM 254 C MET A 23 -4.752 0.768 -7.703 1.00 0.00 C ATOM 255 O MET A 23 -4.702 0.939 -6.487 1.00 0.00 O ATOM 256 CB MET A 23 -6.318 2.152 -9.142 1.00 0.00 C ATOM 257 CG MET A 23 -5.101 3.061 -9.171 1.00 0.00 C ATOM 258 SD MET A 23 -5.484 4.706 -9.800 1.00 0.00 S ATOM 259 CE MET A 23 -5.680 4.363 -11.547 1.00 0.00 C ATOM 0 H MET A 23 -7.148 1.137 -6.672 1.00 0.00 H new ATOM 0 HA MET A 23 -6.073 0.035 -9.211 1.00 0.00 H new ATOM 0 HB2 MET A 23 -6.640 1.964 -10.166 1.00 0.00 H new ATOM 0 HB3 MET A 23 -7.134 2.674 -8.642 1.00 0.00 H new ATOM 0 HG2 MET A 23 -4.691 3.147 -8.165 1.00 0.00 H new ATOM 0 HG3 MET A 23 -4.328 2.609 -9.792 1.00 0.00 H new ATOM 0 HE1 MET A 23 -5.230 5.168 -12.128 1.00 0.00 H new ATOM 0 HE2 MET A 23 -5.189 3.421 -11.790 1.00 0.00 H new ATOM 0 HE3 MET A 23 -6.741 4.292 -11.787 1.00 0.00 H new ATOM 269 N GLU A 24 -3.680 0.516 -8.437 1.00 0.00 N ATOM 270 CA GLU A 24 -2.347 0.420 -7.853 1.00 0.00 C ATOM 271 C GLU A 24 -1.980 1.614 -6.988 1.00 0.00 C ATOM 272 O GLU A 24 -2.683 2.624 -6.939 1.00 0.00 O ATOM 273 CB GLU A 24 -1.302 0.293 -8.951 1.00 0.00 C ATOM 274 CG GLU A 24 -1.359 1.432 -9.943 1.00 0.00 C ATOM 275 CD GLU A 24 -1.454 0.960 -11.380 1.00 0.00 C ATOM 276 OE1 GLU A 24 -0.542 0.234 -11.828 1.00 0.00 O ATOM 277 OE2 GLU A 24 -2.439 1.317 -12.059 1.00 0.00 O ATOM 0 H GLU A 24 -3.706 0.373 -9.447 1.00 0.00 H new ATOM 0 HA GLU A 24 -2.364 -0.465 -7.216 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -0.310 0.258 -8.501 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -1.447 -0.650 -9.478 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -2.219 2.062 -9.716 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -0.470 2.052 -9.828 1.00 0.00 H new ATOM 284 N CYS A 25 -0.840 1.468 -6.325 1.00 0.00 N ATOM 285 CA CYS A 25 -0.290 2.500 -5.458 1.00 0.00 C ATOM 286 C CYS A 25 0.645 3.396 -6.248 1.00 0.00 C ATOM 287 O CYS A 25 0.726 4.600 -6.004 1.00 0.00 O ATOM 288 CB CYS A 25 0.472 1.863 -4.293 1.00 0.00 C ATOM 289 SG CYS A 25 0.821 2.994 -2.904 1.00 0.00 S ATOM 0 H CYS A 25 -0.268 0.625 -6.375 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.112 3.096 -5.061 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.104 1.016 -3.919 1.00 0.00 H new ATOM 0 HB3 CYS A 25 1.416 1.466 -4.667 1.00 0.00 H new ATOM 294 N SER A 26 1.339 2.800 -7.213 1.00 0.00 N ATOM 295 CA SER A 26 2.258 3.545 -8.059 1.00 0.00 C ATOM 296 C SER A 26 1.554 4.751 -8.673 1.00 0.00 C ATOM 297 O SER A 26 2.197 5.718 -9.080 1.00 0.00 O ATOM 298 CB SER A 26 2.818 2.643 -9.162 1.00 0.00 C ATOM 299 OG SER A 26 4.160 2.280 -8.892 1.00 0.00 O ATOM 0 H SER A 26 1.281 1.804 -7.426 1.00 0.00 H new ATOM 0 HA SER A 26 3.085 3.898 -7.444 1.00 0.00 H new ATOM 0 HB2 SER A 26 2.206 1.745 -9.248 1.00 0.00 H new ATOM 0 HB3 SER A 26 2.763 3.159 -10.121 1.00 0.00 H new ATOM 0 HG SER A 26 4.494 1.703 -9.610 1.00 0.00 H new ATOM 305 N VAL A 27 0.223 4.689 -8.729 1.00 0.00 N ATOM 306 CA VAL A 27 -0.560 5.783 -9.286 1.00 0.00 C ATOM 307 C VAL A 27 -0.486 7.015 -8.386 1.00 0.00 C ATOM 308 O VAL A 27 -0.580 8.148 -8.856 1.00 0.00 O ATOM 309 CB VAL A 27 -2.035 5.370 -9.494 1.00 0.00 C ATOM 310 CG1 VAL A 27 -2.926 6.585 -9.739 1.00 0.00 C ATOM 311 CG2 VAL A 27 -2.145 4.384 -10.649 1.00 0.00 C ATOM 0 H VAL A 27 -0.328 3.898 -8.397 1.00 0.00 H new ATOM 0 HA VAL A 27 -0.133 6.029 -10.258 1.00 0.00 H new ATOM 0 HB VAL A 27 -2.382 4.886 -8.581 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -3.956 6.258 -9.881 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -2.873 7.254 -8.880 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -2.586 7.112 -10.631 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -3.188 4.100 -10.787 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -1.772 4.849 -11.561 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -1.553 3.496 -10.427 1.00 0.00 H new ATOM 321 N CYS A 28 -0.312 6.780 -7.094 1.00 0.00 N ATOM 322 CA CYS A 28 -0.222 7.862 -6.125 1.00 0.00 C ATOM 323 C CYS A 28 1.116 8.586 -6.235 1.00 0.00 C ATOM 324 O CYS A 28 2.154 8.058 -5.836 1.00 0.00 O ATOM 325 CB CYS A 28 -0.406 7.322 -4.706 1.00 0.00 C ATOM 326 SG CYS A 28 -1.265 8.468 -3.581 1.00 0.00 S ATOM 0 H CYS A 28 -0.230 5.846 -6.691 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.018 8.574 -6.342 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -0.966 6.388 -4.754 1.00 0.00 H new ATOM 0 HB3 CYS A 28 0.573 7.085 -4.289 1.00 0.00 H new ATOM 331 N LYS A 29 1.084 9.799 -6.777 1.00 0.00 N ATOM 332 CA LYS A 29 2.294 10.596 -6.937 1.00 0.00 C ATOM 333 C LYS A 29 2.358 11.701 -5.886 1.00 0.00 C ATOM 334 O LYS A 29 1.599 11.694 -4.918 1.00 0.00 O ATOM 335 CB LYS A 29 2.352 11.201 -8.342 1.00 0.00 C ATOM 336 CG LYS A 29 3.698 11.019 -9.024 1.00 0.00 C ATOM 337 CD LYS A 29 3.755 11.755 -10.353 1.00 0.00 C ATOM 338 CE LYS A 29 5.162 12.240 -10.661 1.00 0.00 C ATOM 339 NZ LYS A 29 5.399 13.621 -10.155 1.00 0.00 N ATOM 0 H LYS A 29 0.233 10.251 -7.113 1.00 0.00 H new ATOM 0 HA LYS A 29 3.154 9.940 -6.800 1.00 0.00 H new ATOM 0 HB2 LYS A 29 1.577 10.745 -8.958 1.00 0.00 H new ATOM 0 HB3 LYS A 29 2.125 12.265 -8.281 1.00 0.00 H new ATOM 0 HG2 LYS A 29 4.490 11.384 -8.371 1.00 0.00 H new ATOM 0 HG3 LYS A 29 3.884 9.957 -9.187 1.00 0.00 H new ATOM 0 HD2 LYS A 29 3.414 11.095 -11.151 1.00 0.00 H new ATOM 0 HD3 LYS A 29 3.073 12.605 -10.329 1.00 0.00 H new ATOM 0 HE2 LYS A 29 5.886 11.560 -10.212 1.00 0.00 H new ATOM 0 HE3 LYS A 29 5.326 12.215 -11.738 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 6.370 13.913 -10.386 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 4.725 14.275 -10.602 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 5.268 13.640 -9.124 1.00 0.00 H new ATOM 353 N ASN A 30 3.270 12.647 -6.084 1.00 0.00 N ATOM 354 CA ASN A 30 3.434 13.758 -5.154 1.00 0.00 C ATOM 355 C ASN A 30 2.315 14.782 -5.318 1.00 0.00 C ATOM 356 O ASN A 30 1.974 15.498 -4.376 1.00 0.00 O ATOM 357 CB ASN A 30 4.792 14.432 -5.367 1.00 0.00 C ATOM 358 CG ASN A 30 5.102 15.461 -4.299 1.00 0.00 C ATOM 359 OD1 ASN A 30 4.764 16.637 -4.437 1.00 0.00 O ATOM 360 ND2 ASN A 30 5.749 15.024 -3.225 1.00 0.00 N ATOM 0 H ASN A 30 3.907 12.666 -6.880 1.00 0.00 H new ATOM 0 HA ASN A 30 3.387 13.358 -4.141 1.00 0.00 H new ATOM 0 HB2 ASN A 30 5.574 13.673 -5.373 1.00 0.00 H new ATOM 0 HB3 ASN A 30 4.806 14.913 -6.345 1.00 0.00 H new ATOM 0 HD21 ASN A 30 5.985 15.672 -2.473 1.00 0.00 H new ATOM 0 HD22 ASN A 30 6.010 14.041 -3.152 1.00 0.00 H new ATOM 367 N SER A 31 1.747 14.848 -6.518 1.00 0.00 N ATOM 368 CA SER A 31 0.669 15.787 -6.801 1.00 0.00 C ATOM 369 C SER A 31 -0.696 15.136 -6.595 1.00 0.00 C ATOM 370 O SER A 31 -1.628 15.769 -6.100 1.00 0.00 O ATOM 371 CB SER A 31 0.785 16.310 -8.235 1.00 0.00 C ATOM 372 OG SER A 31 0.563 15.273 -9.175 1.00 0.00 O ATOM 0 H SER A 31 2.016 14.263 -7.309 1.00 0.00 H new ATOM 0 HA SER A 31 0.759 16.622 -6.106 1.00 0.00 H new ATOM 0 HB2 SER A 31 0.062 17.110 -8.393 1.00 0.00 H new ATOM 0 HB3 SER A 31 1.775 16.740 -8.390 1.00 0.00 H new ATOM 0 HG SER A 31 0.641 15.633 -10.083 1.00 0.00 H new ATOM 378 N GLU A 32 -0.807 13.868 -6.978 1.00 0.00 N ATOM 379 CA GLU A 32 -2.059 13.132 -6.837 1.00 0.00 C ATOM 380 C GLU A 32 -2.400 12.908 -5.366 1.00 0.00 C ATOM 381 O GLU A 32 -1.512 12.756 -4.528 1.00 0.00 O ATOM 382 CB GLU A 32 -1.968 11.787 -7.561 1.00 0.00 C ATOM 383 CG GLU A 32 -3.311 11.265 -8.045 1.00 0.00 C ATOM 384 CD GLU A 32 -3.314 10.941 -9.527 1.00 0.00 C ATOM 385 OE1 GLU A 32 -2.740 9.901 -9.908 1.00 0.00 O ATOM 386 OE2 GLU A 32 -3.890 11.729 -10.305 1.00 0.00 O ATOM 0 H GLU A 32 -0.045 13.328 -7.389 1.00 0.00 H new ATOM 0 HA GLU A 32 -2.853 13.728 -7.287 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -1.298 11.888 -8.415 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -1.522 11.052 -6.891 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -3.573 10.370 -7.481 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -4.081 12.008 -7.838 1.00 0.00 H new ATOM 393 N LYS A 33 -3.694 12.886 -5.063 1.00 0.00 N ATOM 394 CA LYS A 33 -4.158 12.678 -3.695 1.00 0.00 C ATOM 395 C LYS A 33 -5.530 12.007 -3.685 1.00 0.00 C ATOM 396 O LYS A 33 -6.524 12.605 -3.270 1.00 0.00 O ATOM 397 CB LYS A 33 -4.219 14.012 -2.946 1.00 0.00 C ATOM 398 CG LYS A 33 -2.852 14.556 -2.565 1.00 0.00 C ATOM 399 CD LYS A 33 -2.950 15.962 -1.995 1.00 0.00 C ATOM 400 CE LYS A 33 -1.657 16.736 -2.196 1.00 0.00 C ATOM 401 NZ LYS A 33 -1.739 17.659 -3.363 1.00 0.00 N ATOM 0 H LYS A 33 -4.441 13.010 -5.747 1.00 0.00 H new ATOM 0 HA LYS A 33 -3.449 12.021 -3.190 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -4.733 14.745 -3.567 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -4.816 13.886 -2.043 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -2.389 13.896 -1.831 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -2.205 14.562 -3.442 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -3.772 16.494 -2.475 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -3.182 15.909 -0.931 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -1.432 17.308 -1.296 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -0.834 16.037 -2.343 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -0.937 18.321 -3.339 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -1.707 17.108 -4.244 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -2.630 18.193 -3.321 1.00 0.00 H new ATOM 415 N SER A 34 -5.575 10.763 -4.150 1.00 0.00 N ATOM 416 CA SER A 34 -6.822 10.008 -4.200 1.00 0.00 C ATOM 417 C SER A 34 -7.274 9.593 -2.804 1.00 0.00 C ATOM 418 O SER A 34 -6.471 9.523 -1.874 1.00 0.00 O ATOM 419 CB SER A 34 -6.652 8.769 -5.081 1.00 0.00 C ATOM 420 OG SER A 34 -6.368 9.129 -6.422 1.00 0.00 O ATOM 0 H SER A 34 -4.761 10.256 -4.498 1.00 0.00 H new ATOM 0 HA SER A 34 -7.589 10.654 -4.628 1.00 0.00 H new ATOM 0 HB2 SER A 34 -5.846 8.149 -4.690 1.00 0.00 H new ATOM 0 HB3 SER A 34 -7.561 8.168 -5.048 1.00 0.00 H new ATOM 0 HG SER A 34 -6.262 8.319 -6.963 1.00 0.00 H new ATOM 426 N ASP A 35 -8.568 9.317 -2.668 1.00 0.00 N ATOM 427 CA ASP A 35 -9.135 8.905 -1.389 1.00 0.00 C ATOM 428 C ASP A 35 -8.743 7.469 -1.051 1.00 0.00 C ATOM 429 O ASP A 35 -8.860 7.037 0.096 1.00 0.00 O ATOM 430 CB ASP A 35 -10.661 9.032 -1.420 1.00 0.00 C ATOM 431 CG ASP A 35 -11.237 9.435 -0.077 1.00 0.00 C ATOM 432 OD1 ASP A 35 -10.876 10.522 0.422 1.00 0.00 O ATOM 433 OD2 ASP A 35 -12.051 8.666 0.476 1.00 0.00 O ATOM 0 H ASP A 35 -9.244 9.372 -3.430 1.00 0.00 H new ATOM 0 HA ASP A 35 -8.734 9.562 -0.617 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -10.946 9.770 -2.170 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -11.095 8.081 -1.727 1.00 0.00 H new ATOM 438 N PHE A 36 -8.290 6.729 -2.059 1.00 0.00 N ATOM 439 CA PHE A 36 -7.893 5.337 -1.873 1.00 0.00 C ATOM 440 C PHE A 36 -6.409 5.199 -1.590 1.00 0.00 C ATOM 441 O PHE A 36 -5.957 4.137 -1.169 1.00 0.00 O ATOM 442 CB PHE A 36 -8.284 4.508 -3.102 1.00 0.00 C ATOM 443 CG PHE A 36 -7.301 4.577 -4.248 1.00 0.00 C ATOM 444 CD1 PHE A 36 -6.555 5.725 -4.489 1.00 0.00 C ATOM 445 CD2 PHE A 36 -7.117 3.482 -5.077 1.00 0.00 C ATOM 446 CE1 PHE A 36 -5.648 5.772 -5.528 1.00 0.00 C ATOM 447 CE2 PHE A 36 -6.212 3.527 -6.118 1.00 0.00 C ATOM 448 CZ PHE A 36 -5.476 4.672 -6.344 1.00 0.00 C ATOM 0 H PHE A 36 -8.189 7.071 -3.015 1.00 0.00 H new ATOM 0 HA PHE A 36 -8.424 4.958 -1.000 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -8.397 3.467 -2.800 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -9.258 4.845 -3.456 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -6.687 6.590 -3.856 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -7.689 2.582 -4.906 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -5.073 6.669 -5.703 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -6.080 2.666 -6.756 1.00 0.00 H new ATOM 0 HZ PHE A 36 -4.767 4.708 -7.158 1.00 0.00 H new ATOM 458 N CYS A 37 -5.651 6.265 -1.787 1.00 0.00 N ATOM 459 CA CYS A 37 -4.222 6.218 -1.522 1.00 0.00 C ATOM 460 C CYS A 37 -3.938 5.824 -0.078 1.00 0.00 C ATOM 461 O CYS A 37 -2.781 5.734 0.328 1.00 0.00 O ATOM 462 CB CYS A 37 -3.573 7.564 -1.836 1.00 0.00 C ATOM 463 SG CYS A 37 -3.187 7.814 -3.598 1.00 0.00 S ATOM 0 H CYS A 37 -5.995 7.163 -2.125 1.00 0.00 H new ATOM 0 HA CYS A 37 -3.791 5.457 -2.172 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -4.238 8.361 -1.505 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -2.654 7.655 -1.258 1.00 0.00 H new ATOM 468 N GLN A 38 -4.992 5.569 0.691 1.00 0.00 N ATOM 469 CA GLN A 38 -4.833 5.161 2.068 1.00 0.00 C ATOM 470 C GLN A 38 -4.922 3.648 2.173 1.00 0.00 C ATOM 471 O GLN A 38 -4.652 3.071 3.226 1.00 0.00 O ATOM 472 CB GLN A 38 -5.898 5.812 2.952 1.00 0.00 C ATOM 473 CG GLN A 38 -6.666 6.929 2.267 1.00 0.00 C ATOM 474 CD GLN A 38 -7.681 7.588 3.181 1.00 0.00 C ATOM 475 OE1 GLN A 38 -7.851 7.185 4.332 1.00 0.00 O ATOM 476 NE2 GLN A 38 -8.364 8.605 2.671 1.00 0.00 N ATOM 0 H GLN A 38 -5.960 5.640 0.378 1.00 0.00 H new ATOM 0 HA GLN A 38 -3.853 5.487 2.415 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -6.602 5.047 3.279 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -5.420 6.209 3.848 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -5.963 7.681 1.909 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -7.177 6.529 1.392 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -8.191 8.906 1.712 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -9.062 9.086 3.238 1.00 0.00 H new ATOM 485 N ASN A 39 -5.295 3.007 1.071 1.00 0.00 N ATOM 486 CA ASN A 39 -5.406 1.552 1.049 1.00 0.00 C ATOM 487 C ASN A 39 -4.118 0.913 0.538 1.00 0.00 C ATOM 488 O ASN A 39 -3.723 -0.165 0.984 1.00 0.00 O ATOM 489 CB ASN A 39 -6.596 1.120 0.191 1.00 0.00 C ATOM 490 CG ASN A 39 -7.708 0.502 1.016 1.00 0.00 C ATOM 491 OD1 ASN A 39 -8.743 1.125 1.249 1.00 0.00 O ATOM 492 ND2 ASN A 39 -7.498 -0.732 1.461 1.00 0.00 N ATOM 0 H ASN A 39 -5.524 3.466 0.189 1.00 0.00 H new ATOM 0 HA ASN A 39 -5.571 1.209 2.070 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -6.984 1.984 -0.348 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -6.260 0.402 -0.557 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -8.211 -1.201 2.020 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -6.624 -1.211 1.243 1.00 0.00 H new ATOM 499 N CYS A 40 -3.478 1.585 -0.406 1.00 0.00 N ATOM 500 CA CYS A 40 -2.237 1.099 -1.003 1.00 0.00 C ATOM 501 C CYS A 40 -1.032 1.175 -0.051 1.00 0.00 C ATOM 502 O CYS A 40 -0.118 0.356 -0.152 1.00 0.00 O ATOM 503 CB CYS A 40 -1.952 1.864 -2.303 1.00 0.00 C ATOM 504 SG CYS A 40 -1.000 3.410 -2.106 1.00 0.00 S ATOM 0 H CYS A 40 -3.799 2.478 -0.780 1.00 0.00 H new ATOM 0 HA CYS A 40 -2.381 0.041 -1.221 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -1.408 1.206 -2.981 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -2.902 2.100 -2.782 1.00 0.00 H new ATOM 509 N PRO A 41 -0.997 2.144 0.883 1.00 0.00 N ATOM 510 CA PRO A 41 0.121 2.279 1.825 1.00 0.00 C ATOM 511 C PRO A 41 0.399 0.984 2.583 1.00 0.00 C ATOM 512 O PRO A 41 -0.201 -0.053 2.300 1.00 0.00 O ATOM 513 CB PRO A 41 -0.348 3.374 2.785 1.00 0.00 C ATOM 514 CG PRO A 41 -1.334 4.163 1.999 1.00 0.00 C ATOM 515 CD PRO A 41 -2.024 3.173 1.103 1.00 0.00 C ATOM 0 HA PRO A 41 1.055 2.516 1.316 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -0.803 2.949 3.680 1.00 0.00 H new ATOM 0 HB3 PRO A 41 0.484 3.995 3.115 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -2.048 4.662 2.654 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -0.839 4.940 1.416 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -2.915 2.758 1.573 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -2.342 3.631 0.166 1.00 0.00 H new