USER MOD reduce.3.24.130724 H: found=0, std=0, add=227, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 227 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 10 SER OG : rot 180:sc=-0.00295 USER MOD Single : A 27 HIS :FLIP no HD1:sc= -6.92! C(o=-7.5!,f=-6.9!) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 99 N CYS A 8 14.497 4.706 -9.999 1.00 0.00 N ATOM 100 CA CYS A 8 15.399 3.717 -10.576 1.00 0.00 C ATOM 101 C CYS A 8 16.756 4.338 -10.895 1.00 0.00 C ATOM 102 O CYS A 8 16.855 5.255 -11.709 1.00 0.00 O ATOM 103 CB CYS A 8 14.789 3.119 -11.845 1.00 0.00 C ATOM 104 SG CYS A 8 13.278 2.143 -11.555 1.00 0.00 S ATOM 0 HA CYS A 8 15.546 2.924 -9.842 1.00 0.00 H new ATOM 0 HB2 CYS A 8 14.559 3.926 -12.540 1.00 0.00 H new ATOM 0 HB3 CYS A 8 15.532 2.484 -12.328 1.00 0.00 H new ATOM 109 N GLY A 9 17.800 3.831 -10.246 1.00 0.00 N ATOM 110 CA GLY A 9 19.137 4.348 -10.473 1.00 0.00 C ATOM 111 C GLY A 9 19.381 5.660 -9.756 1.00 0.00 C ATOM 112 O GLY A 9 20.185 6.479 -10.202 1.00 0.00 O ATOM 0 H GLY A 9 17.744 3.072 -9.567 1.00 0.00 H new ATOM 0 HA2 GLY A 9 19.869 3.613 -10.138 1.00 0.00 H new ATOM 0 HA3 GLY A 9 19.292 4.488 -11.543 1.00 0.00 H new ATOM 116 N SER A 10 18.684 5.863 -8.642 1.00 0.00 N ATOM 117 CA SER A 10 18.826 7.088 -7.864 1.00 0.00 C ATOM 118 C SER A 10 19.348 6.785 -6.463 1.00 0.00 C ATOM 119 O SER A 10 19.802 7.679 -5.751 1.00 0.00 O ATOM 120 CB SER A 10 17.483 7.817 -7.774 1.00 0.00 C ATOM 121 OG SER A 10 17.544 8.883 -6.843 1.00 0.00 O ATOM 0 H SER A 10 18.016 5.195 -8.258 1.00 0.00 H new ATOM 0 HA SER A 10 19.547 7.730 -8.370 1.00 0.00 H new ATOM 0 HB2 SER A 10 17.208 8.203 -8.756 1.00 0.00 H new ATOM 0 HB3 SER A 10 16.704 7.115 -7.478 1.00 0.00 H new ATOM 0 HG SER A 10 16.675 9.334 -6.805 1.00 0.00 H new ATOM 127 N GLY A 11 19.281 5.515 -6.075 1.00 0.00 N ATOM 128 CA GLY A 11 19.750 5.115 -4.761 1.00 0.00 C ATOM 129 C GLY A 11 20.174 3.660 -4.715 1.00 0.00 C ATOM 130 O GLY A 11 21.334 3.337 -4.964 1.00 0.00 O ATOM 0 H GLY A 11 18.910 4.756 -6.647 1.00 0.00 H new ATOM 0 HA2 GLY A 11 20.591 5.745 -4.472 1.00 0.00 H new ATOM 0 HA3 GLY A 11 18.959 5.283 -4.030 1.00 0.00 H new ATOM 134 N GLY A 12 19.230 2.780 -4.394 1.00 0.00 N ATOM 135 CA GLY A 12 19.533 1.363 -4.320 1.00 0.00 C ATOM 136 C GLY A 12 18.894 0.574 -5.446 1.00 0.00 C ATOM 137 O GLY A 12 19.168 -0.614 -5.613 1.00 0.00 O ATOM 0 H GLY A 12 18.262 3.023 -4.184 1.00 0.00 H new ATOM 0 HA2 GLY A 12 20.614 1.224 -4.350 1.00 0.00 H new ATOM 0 HA3 GLY A 12 19.188 0.970 -3.364 1.00 0.00 H new ATOM 141 N TRP A 13 18.041 1.236 -6.219 1.00 0.00 N ATOM 142 CA TRP A 13 17.360 0.588 -7.335 1.00 0.00 C ATOM 143 C TRP A 13 18.219 0.627 -8.594 1.00 0.00 C ATOM 144 O TRP A 13 18.808 1.656 -8.923 1.00 0.00 O ATOM 145 CB TRP A 13 16.014 1.264 -7.600 1.00 0.00 C ATOM 146 CG TRP A 13 15.269 1.615 -6.348 1.00 0.00 C ATOM 147 CD1 TRP A 13 15.284 2.814 -5.694 1.00 0.00 C ATOM 148 CD2 TRP A 13 14.401 0.758 -5.598 1.00 0.00 C ATOM 149 NE1 TRP A 13 14.477 2.754 -4.583 1.00 0.00 N ATOM 150 CE2 TRP A 13 13.923 1.504 -4.503 1.00 0.00 C ATOM 151 CE3 TRP A 13 13.979 -0.566 -5.747 1.00 0.00 C ATOM 152 CZ2 TRP A 13 13.047 0.967 -3.563 1.00 0.00 C ATOM 153 CZ3 TRP A 13 13.109 -1.097 -4.813 1.00 0.00 C ATOM 154 CH2 TRP A 13 12.650 -0.331 -3.733 1.00 0.00 C ATOM 0 H TRP A 13 17.804 2.220 -6.094 1.00 0.00 H new ATOM 0 HA TRP A 13 17.188 -0.455 -7.067 1.00 0.00 H new ATOM 0 HB2 TRP A 13 16.179 2.171 -8.182 1.00 0.00 H new ATOM 0 HB3 TRP A 13 15.397 0.603 -8.208 1.00 0.00 H new ATOM 0 HD1 TRP A 13 15.847 3.682 -6.004 1.00 0.00 H new ATOM 0 HE1 TRP A 13 14.317 3.517 -3.925 1.00 0.00 H new ATOM 0 HE3 TRP A 13 14.326 -1.164 -6.577 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 12.693 1.555 -2.729 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 12.777 -2.120 -4.917 1.00 0.00 H new ATOM 0 HH2 TRP A 13 11.970 -0.774 -3.021 1.00 0.00 H new ATOM 165 N GLY A 14 18.288 -0.501 -9.294 1.00 0.00 N ATOM 166 CA GLY A 14 19.078 -0.573 -10.509 1.00 0.00 C ATOM 167 C GLY A 14 18.623 0.424 -11.556 1.00 0.00 C ATOM 168 O GLY A 14 17.812 1.311 -11.289 1.00 0.00 O ATOM 0 H GLY A 14 17.811 -1.366 -9.041 1.00 0.00 H new ATOM 0 HA2 GLY A 14 20.125 -0.391 -10.269 1.00 0.00 H new ATOM 0 HA3 GLY A 14 19.016 -1.581 -10.920 1.00 0.00 H new ATOM 172 N PRO A 15 19.154 0.286 -12.780 1.00 0.00 N ATOM 173 CA PRO A 15 18.813 1.174 -13.896 1.00 0.00 C ATOM 174 C PRO A 15 17.383 0.968 -14.385 1.00 0.00 C ATOM 175 O PRO A 15 16.596 1.913 -14.450 1.00 0.00 O ATOM 176 CB PRO A 15 19.813 0.777 -14.984 1.00 0.00 C ATOM 177 CG PRO A 15 20.176 -0.633 -14.669 1.00 0.00 C ATOM 178 CD PRO A 15 20.127 -0.748 -13.170 1.00 0.00 C ATOM 0 HA PRO A 15 18.867 2.225 -13.612 1.00 0.00 H new ATOM 0 HB2 PRO A 15 19.371 0.860 -15.977 1.00 0.00 H new ATOM 0 HB3 PRO A 15 20.690 1.424 -14.971 1.00 0.00 H new ATOM 0 HG2 PRO A 15 19.480 -1.329 -15.137 1.00 0.00 H new ATOM 0 HG3 PRO A 15 21.170 -0.874 -15.047 1.00 0.00 H new ATOM 0 HD2 PRO A 15 19.807 -1.741 -12.853 1.00 0.00 H new ATOM 0 HD3 PRO A 15 21.104 -0.570 -12.721 1.00 0.00 H new ATOM 186 N CYS A 16 17.054 -0.272 -14.729 1.00 0.00 N ATOM 187 CA CYS A 16 15.719 -0.603 -15.213 1.00 0.00 C ATOM 188 C CYS A 16 15.587 -2.103 -15.463 1.00 0.00 C ATOM 189 O CYS A 16 16.380 -2.693 -16.198 1.00 0.00 O ATOM 190 CB CYS A 16 15.414 0.168 -16.498 1.00 0.00 C ATOM 191 SG CYS A 16 14.255 1.556 -16.275 1.00 0.00 S ATOM 0 H CYS A 16 17.694 -1.065 -14.682 1.00 0.00 H new ATOM 0 HA CYS A 16 15.000 -0.316 -14.446 1.00 0.00 H new ATOM 0 HB2 CYS A 16 16.348 0.551 -16.910 1.00 0.00 H new ATOM 0 HB3 CYS A 16 15.001 -0.522 -17.234 1.00 0.00 H new ATOM 196 N LEU A 17 14.581 -2.714 -14.847 1.00 0.00 N ATOM 197 CA LEU A 17 14.344 -4.145 -15.003 1.00 0.00 C ATOM 198 C LEU A 17 12.907 -4.415 -15.435 1.00 0.00 C ATOM 199 O LEU A 17 11.962 -3.776 -14.971 1.00 0.00 O ATOM 200 CB LEU A 17 14.641 -4.876 -13.693 1.00 0.00 C ATOM 201 CG LEU A 17 14.247 -6.353 -13.644 1.00 0.00 C ATOM 202 CD1 LEU A 17 15.458 -7.237 -13.895 1.00 0.00 C ATOM 203 CD2 LEU A 17 13.606 -6.690 -12.306 1.00 0.00 C ATOM 0 H LEU A 17 13.916 -2.241 -14.235 1.00 0.00 H new ATOM 0 HA LEU A 17 15.013 -4.517 -15.779 1.00 0.00 H new ATOM 0 HB2 LEU A 17 15.709 -4.799 -13.491 1.00 0.00 H new ATOM 0 HB3 LEU A 17 14.126 -4.356 -12.885 1.00 0.00 H new ATOM 0 HG LEU A 17 13.517 -6.541 -14.431 1.00 0.00 H new ATOM 0 HD11 LEU A 17 15.158 -8.284 -13.856 1.00 0.00 H new ATOM 0 HD12 LEU A 17 15.873 -7.015 -14.878 1.00 0.00 H new ATOM 0 HD13 LEU A 17 16.212 -7.047 -13.131 1.00 0.00 H new ATOM 0 HD21 LEU A 17 13.332 -7.745 -12.289 1.00 0.00 H new ATOM 0 HD22 LEU A 17 14.313 -6.486 -11.502 1.00 0.00 H new ATOM 0 HD23 LEU A 17 12.713 -6.081 -12.167 1.00 0.00 H new ATOM 215 N PRO A 18 12.734 -5.386 -16.344 1.00 0.00 N ATOM 216 CA PRO A 18 11.414 -5.765 -16.857 1.00 0.00 C ATOM 217 C PRO A 18 10.562 -6.465 -15.803 1.00 0.00 C ATOM 218 O PRO A 18 10.986 -7.457 -15.208 1.00 0.00 O ATOM 219 CB PRO A 18 11.741 -6.725 -18.003 1.00 0.00 C ATOM 220 CG PRO A 18 13.078 -7.286 -17.659 1.00 0.00 C ATOM 221 CD PRO A 18 13.815 -6.189 -16.941 1.00 0.00 C ATOM 0 HA PRO A 18 10.831 -4.896 -17.163 1.00 0.00 H new ATOM 0 HB2 PRO A 18 10.991 -7.512 -18.086 1.00 0.00 H new ATOM 0 HB3 PRO A 18 11.765 -6.205 -18.961 1.00 0.00 H new ATOM 0 HG2 PRO A 18 12.980 -8.169 -17.027 1.00 0.00 H new ATOM 0 HG3 PRO A 18 13.615 -7.594 -18.556 1.00 0.00 H new ATOM 0 HD2 PRO A 18 14.487 -6.587 -16.181 1.00 0.00 H new ATOM 0 HD3 PRO A 18 14.423 -5.598 -17.626 1.00 0.00 H new ATOM 229 N ILE A 19 9.361 -5.944 -15.578 1.00 0.00 N ATOM 230 CA ILE A 19 8.450 -6.520 -14.597 1.00 0.00 C ATOM 231 C ILE A 19 8.161 -7.985 -14.910 1.00 0.00 C ATOM 232 O ILE A 19 7.738 -8.745 -14.039 1.00 0.00 O ATOM 233 CB ILE A 19 7.120 -5.747 -14.542 1.00 0.00 C ATOM 234 CG1 ILE A 19 7.381 -4.254 -14.333 1.00 0.00 C ATOM 235 CG2 ILE A 19 6.234 -6.295 -13.433 1.00 0.00 C ATOM 236 CD1 ILE A 19 6.120 -3.419 -14.299 1.00 0.00 C ATOM 0 H ILE A 19 8.996 -5.124 -16.062 1.00 0.00 H new ATOM 0 HA ILE A 19 8.943 -6.448 -13.628 1.00 0.00 H new ATOM 0 HB ILE A 19 6.602 -5.877 -15.492 1.00 0.00 H new ATOM 0 HG12 ILE A 19 7.924 -4.116 -13.398 1.00 0.00 H new ATOM 0 HG13 ILE A 19 8.026 -3.891 -15.133 1.00 0.00 H new ATOM 0 HG21 ILE A 19 5.297 -5.738 -13.407 1.00 0.00 H new ATOM 0 HG22 ILE A 19 6.025 -7.348 -13.621 1.00 0.00 H new ATOM 0 HG23 ILE A 19 6.744 -6.192 -12.475 1.00 0.00 H new ATOM 0 HD11 ILE A 19 6.381 -2.372 -14.148 1.00 0.00 H new ATOM 0 HD12 ILE A 19 5.586 -3.527 -15.243 1.00 0.00 H new ATOM 0 HD13 ILE A 19 5.483 -3.756 -13.481 1.00 0.00 H new ATOM 248 N VAL A 20 8.395 -8.375 -16.159 1.00 0.00 N ATOM 249 CA VAL A 20 8.163 -9.749 -16.586 1.00 0.00 C ATOM 250 C VAL A 20 8.981 -10.730 -15.753 1.00 0.00 C ATOM 251 O VAL A 20 8.640 -11.908 -15.650 1.00 0.00 O ATOM 252 CB VAL A 20 8.512 -9.941 -18.074 1.00 0.00 C ATOM 253 CG1 VAL A 20 10.018 -9.886 -18.281 1.00 0.00 C ATOM 254 CG2 VAL A 20 7.942 -11.254 -18.590 1.00 0.00 C ATOM 0 H VAL A 20 8.745 -7.759 -16.892 1.00 0.00 H new ATOM 0 HA VAL A 20 7.102 -9.950 -16.440 1.00 0.00 H new ATOM 0 HB VAL A 20 8.061 -9.127 -18.643 1.00 0.00 H new ATOM 0 HG11 VAL A 20 10.245 -10.024 -19.338 1.00 0.00 H new ATOM 0 HG12 VAL A 20 10.395 -8.918 -17.952 1.00 0.00 H new ATOM 0 HG13 VAL A 20 10.494 -10.677 -17.702 1.00 0.00 H new ATOM 0 HG21 VAL A 20 8.198 -11.373 -19.643 1.00 0.00 H new ATOM 0 HG22 VAL A 20 8.361 -12.082 -18.019 1.00 0.00 H new ATOM 0 HG23 VAL A 20 6.858 -11.249 -18.479 1.00 0.00 H new ATOM 264 N ASP A 21 10.062 -10.235 -15.160 1.00 0.00 N ATOM 265 CA ASP A 21 10.929 -11.067 -14.334 1.00 0.00 C ATOM 266 C ASP A 21 10.882 -10.620 -12.876 1.00 0.00 C ATOM 267 O ASP A 21 11.502 -11.234 -12.007 1.00 0.00 O ATOM 268 CB ASP A 21 12.367 -11.012 -14.851 1.00 0.00 C ATOM 269 CG ASP A 21 13.274 -12.000 -14.145 1.00 0.00 C ATOM 270 OD1 ASP A 21 12.974 -13.212 -14.181 1.00 0.00 O ATOM 271 OD2 ASP A 21 14.285 -11.562 -13.557 1.00 0.00 O ATOM 0 H ASP A 21 10.359 -9.262 -15.236 1.00 0.00 H new ATOM 0 HA ASP A 21 10.569 -12.094 -14.392 1.00 0.00 H new ATOM 0 HB2 ASP A 21 12.373 -11.218 -15.921 1.00 0.00 H new ATOM 0 HB3 ASP A 21 12.759 -10.004 -14.718 1.00 0.00 H new ATOM 276 N LEU A 22 10.143 -9.547 -12.615 1.00 0.00 N ATOM 277 CA LEU A 22 10.015 -9.017 -11.262 1.00 0.00 C ATOM 278 C LEU A 22 9.743 -10.136 -10.262 1.00 0.00 C ATOM 279 O LEU A 22 9.227 -11.195 -10.623 1.00 0.00 O ATOM 280 CB LEU A 22 8.892 -7.981 -11.203 1.00 0.00 C ATOM 281 CG LEU A 22 9.214 -6.683 -10.460 1.00 0.00 C ATOM 282 CD1 LEU A 22 10.061 -5.767 -11.329 1.00 0.00 C ATOM 283 CD2 LEU A 22 7.933 -5.982 -10.032 1.00 0.00 C ATOM 0 H LEU A 22 9.624 -9.027 -13.322 1.00 0.00 H new ATOM 0 HA LEU A 22 10.957 -8.538 -10.996 1.00 0.00 H new ATOM 0 HB2 LEU A 22 8.603 -7.730 -12.223 1.00 0.00 H new ATOM 0 HB3 LEU A 22 8.025 -8.441 -10.730 1.00 0.00 H new ATOM 0 HG LEU A 22 9.785 -6.931 -9.565 1.00 0.00 H new ATOM 0 HD11 LEU A 22 10.280 -4.849 -10.784 1.00 0.00 H new ATOM 0 HD12 LEU A 22 10.994 -6.269 -11.585 1.00 0.00 H new ATOM 0 HD13 LEU A 22 9.517 -5.526 -12.242 1.00 0.00 H new ATOM 0 HD21 LEU A 22 8.181 -5.061 -9.505 1.00 0.00 H new ATOM 0 HD22 LEU A 22 7.335 -5.747 -10.913 1.00 0.00 H new ATOM 0 HD23 LEU A 22 7.364 -6.636 -9.371 1.00 0.00 H new ATOM 295 N LEU A 23 10.091 -9.895 -9.003 1.00 0.00 N ATOM 296 CA LEU A 23 9.883 -10.882 -7.949 1.00 0.00 C ATOM 297 C LEU A 23 9.356 -10.220 -6.679 1.00 0.00 C ATOM 298 O LEU A 23 8.835 -10.890 -5.787 1.00 0.00 O ATOM 299 CB LEU A 23 11.188 -11.621 -7.649 1.00 0.00 C ATOM 300 CG LEU A 23 11.264 -12.327 -6.294 1.00 0.00 C ATOM 301 CD1 LEU A 23 12.141 -13.566 -6.387 1.00 0.00 C ATOM 302 CD2 LEU A 23 11.788 -11.378 -5.227 1.00 0.00 C ATOM 0 H LEU A 23 10.519 -9.025 -8.687 1.00 0.00 H new ATOM 0 HA LEU A 23 9.140 -11.599 -8.299 1.00 0.00 H new ATOM 0 HB2 LEU A 23 11.351 -12.362 -8.432 1.00 0.00 H new ATOM 0 HB3 LEU A 23 12.009 -10.907 -7.711 1.00 0.00 H new ATOM 0 HG LEU A 23 10.259 -12.639 -6.011 1.00 0.00 H new ATOM 0 HD11 LEU A 23 12.184 -14.055 -5.414 1.00 0.00 H new ATOM 0 HD12 LEU A 23 11.722 -14.254 -7.121 1.00 0.00 H new ATOM 0 HD13 LEU A 23 13.147 -13.278 -6.692 1.00 0.00 H new ATOM 0 HD21 LEU A 23 11.835 -11.897 -4.270 1.00 0.00 H new ATOM 0 HD22 LEU A 23 12.785 -11.035 -5.503 1.00 0.00 H new ATOM 0 HD23 LEU A 23 11.120 -10.521 -5.142 1.00 0.00 H new ATOM 314 N CYS A 24 9.494 -8.900 -6.606 1.00 0.00 N ATOM 315 CA CYS A 24 9.031 -8.146 -5.447 1.00 0.00 C ATOM 316 C CYS A 24 7.690 -7.477 -5.734 1.00 0.00 C ATOM 317 O CYS A 24 7.174 -7.552 -6.849 1.00 0.00 O ATOM 318 CB CYS A 24 10.066 -7.090 -5.053 1.00 0.00 C ATOM 319 SG CYS A 24 11.755 -7.453 -5.630 1.00 0.00 S ATOM 0 H CYS A 24 9.923 -8.331 -7.336 1.00 0.00 H new ATOM 0 HA CYS A 24 8.900 -8.843 -4.620 1.00 0.00 H new ATOM 0 HB2 CYS A 24 9.756 -6.125 -5.454 1.00 0.00 H new ATOM 0 HB3 CYS A 24 10.077 -6.995 -3.967 1.00 0.00 H new ATOM 324 N ILE A 25 7.132 -6.825 -4.720 1.00 0.00 N ATOM 325 CA ILE A 25 5.852 -6.142 -4.863 1.00 0.00 C ATOM 326 C ILE A 25 5.966 -4.672 -4.472 1.00 0.00 C ATOM 327 O ILE A 25 5.324 -3.808 -5.069 1.00 0.00 O ATOM 328 CB ILE A 25 4.760 -6.807 -4.005 1.00 0.00 C ATOM 329 CG1 ILE A 25 4.677 -8.303 -4.315 1.00 0.00 C ATOM 330 CG2 ILE A 25 3.416 -6.135 -4.244 1.00 0.00 C ATOM 331 CD1 ILE A 25 3.762 -9.063 -3.381 1.00 0.00 C ATOM 0 H ILE A 25 7.546 -6.755 -3.790 1.00 0.00 H new ATOM 0 HA ILE A 25 5.571 -6.215 -5.914 1.00 0.00 H new ATOM 0 HB ILE A 25 5.022 -6.688 -2.954 1.00 0.00 H new ATOM 0 HG12 ILE A 25 4.328 -8.435 -5.339 1.00 0.00 H new ATOM 0 HG13 ILE A 25 5.677 -8.733 -4.261 1.00 0.00 H new ATOM 0 HG21 ILE A 25 2.654 -6.616 -3.630 1.00 0.00 H new ATOM 0 HG22 ILE A 25 3.484 -5.080 -3.977 1.00 0.00 H new ATOM 0 HG23 ILE A 25 3.146 -6.226 -5.296 1.00 0.00 H new ATOM 0 HD11 ILE A 25 3.752 -10.117 -3.660 1.00 0.00 H new ATOM 0 HD12 ILE A 25 4.122 -8.962 -2.357 1.00 0.00 H new ATOM 0 HD13 ILE A 25 2.752 -8.659 -3.452 1.00 0.00 H new ATOM 343 N VAL A 26 6.790 -4.396 -3.466 1.00 0.00 N ATOM 344 CA VAL A 26 6.992 -3.030 -2.997 1.00 0.00 C ATOM 345 C VAL A 26 8.139 -2.356 -3.742 1.00 0.00 C ATOM 346 O VAL A 26 8.645 -1.318 -3.316 1.00 0.00 O ATOM 347 CB VAL A 26 7.285 -2.994 -1.485 1.00 0.00 C ATOM 348 CG1 VAL A 26 7.107 -1.585 -0.940 1.00 0.00 C ATOM 349 CG2 VAL A 26 6.390 -3.977 -0.746 1.00 0.00 C ATOM 0 H VAL A 26 7.328 -5.100 -2.960 1.00 0.00 H new ATOM 0 HA VAL A 26 6.067 -2.488 -3.194 1.00 0.00 H new ATOM 0 HB VAL A 26 8.322 -3.291 -1.326 1.00 0.00 H new ATOM 0 HG11 VAL A 26 7.318 -1.579 0.129 1.00 0.00 H new ATOM 0 HG12 VAL A 26 7.793 -0.909 -1.449 1.00 0.00 H new ATOM 0 HG13 VAL A 26 6.082 -1.256 -1.109 1.00 0.00 H new ATOM 0 HG21 VAL A 26 6.610 -3.939 0.321 1.00 0.00 H new ATOM 0 HG22 VAL A 26 5.345 -3.713 -0.911 1.00 0.00 H new ATOM 0 HG23 VAL A 26 6.572 -4.985 -1.118 1.00 0.00 H new ATOM 359 N HIS A 27 8.544 -2.954 -4.858 1.00 0.00 N ATOM 360 CA HIS A 27 9.632 -2.411 -5.664 1.00 0.00 C ATOM 361 C HIS A 27 9.328 -0.978 -6.092 1.00 0.00 C ATOM 362 O HIS A 27 8.352 -0.378 -5.640 1.00 0.00 O ATOM 363 CB HIS A 27 9.866 -3.284 -6.897 1.00 0.00 C ATOM 364 CG HIS A 27 8.861 -3.067 -7.985 1.00 0.00 C ATOM 365 ND1 HIS A 27 7.525 -2.857 -7.927 1.00 0.00 N flip ATOM 366 CD2 HIS A 27 9.191 -3.053 -9.324 1.00 0.00 C flip ATOM 367 CE1 HIS A 27 7.077 -2.720 -9.218 1.00 0.00 C flip ATOM 368 NE2 HIS A 27 8.103 -2.841 -10.042 1.00 0.00 N flip ATOM 0 H HIS A 27 8.136 -3.814 -5.225 1.00 0.00 H new ATOM 0 HA HIS A 27 10.535 -2.406 -5.054 1.00 0.00 H new ATOM 0 HB2 HIS A 27 10.863 -3.084 -7.290 1.00 0.00 H new ATOM 0 HB3 HIS A 27 9.845 -4.332 -6.599 1.00 0.00 H new ATOM 0 HD2 HIS A 27 10.185 -3.194 -9.723 1.00 0.00 H new ATOM 0 HE1 HIS A 27 6.053 -2.542 -9.512 1.00 0.00 H new ATOM 0 HE2 HIS A 27 8.062 -2.781 -11.059 1.00 0.00 H new ATOM 376 N VAL A 28 10.170 -0.435 -6.965 1.00 0.00 N ATOM 377 CA VAL A 28 9.992 0.927 -7.454 1.00 0.00 C ATOM 378 C VAL A 28 9.889 0.956 -8.974 1.00 0.00 C ATOM 379 O VAL A 28 10.575 0.206 -9.669 1.00 0.00 O ATOM 380 CB VAL A 28 11.152 1.839 -7.011 1.00 0.00 C ATOM 381 CG1 VAL A 28 11.245 3.060 -7.913 1.00 0.00 C ATOM 382 CG2 VAL A 28 10.980 2.252 -5.557 1.00 0.00 C ATOM 0 H VAL A 28 10.983 -0.918 -7.348 1.00 0.00 H new ATOM 0 HA VAL A 28 9.063 1.299 -7.023 1.00 0.00 H new ATOM 0 HB VAL A 28 12.084 1.280 -7.098 1.00 0.00 H new ATOM 0 HG11 VAL A 28 12.070 3.693 -7.585 1.00 0.00 H new ATOM 0 HG12 VAL A 28 11.419 2.741 -8.941 1.00 0.00 H new ATOM 0 HG13 VAL A 28 10.313 3.623 -7.861 1.00 0.00 H new ATOM 0 HG21 VAL A 28 11.808 2.896 -5.261 1.00 0.00 H new ATOM 0 HG22 VAL A 28 10.041 2.793 -5.441 1.00 0.00 H new ATOM 0 HG23 VAL A 28 10.968 1.364 -4.925 1.00 0.00 H new ATOM 392 N THR A 29 9.026 1.828 -9.487 1.00 0.00 N ATOM 393 CA THR A 29 8.832 1.955 -10.926 1.00 0.00 C ATOM 394 C THR A 29 8.850 3.417 -11.356 1.00 0.00 C ATOM 395 O THR A 29 8.015 3.852 -12.150 1.00 0.00 O ATOM 396 CB THR A 29 7.503 1.317 -11.372 1.00 0.00 C ATOM 397 OG1 THR A 29 6.510 1.490 -10.354 1.00 0.00 O ATOM 398 CG2 THR A 29 7.685 -0.165 -11.663 1.00 0.00 C ATOM 0 H THR A 29 8.450 2.457 -8.927 1.00 0.00 H new ATOM 0 HA THR A 29 9.658 1.428 -11.404 1.00 0.00 H new ATOM 0 HB THR A 29 7.176 1.813 -12.286 1.00 0.00 H new ATOM 0 HG1 THR A 29 5.668 1.083 -10.646 1.00 0.00 H new ATOM 0 HG21 THR A 29 6.733 -0.594 -11.976 1.00 0.00 H new ATOM 0 HG22 THR A 29 8.419 -0.292 -12.458 1.00 0.00 H new ATOM 0 HG23 THR A 29 8.033 -0.672 -10.763 1.00 0.00 H new ATOM 406 N VAL A 30 9.807 4.173 -10.828 1.00 0.00 N ATOM 407 CA VAL A 30 9.935 5.587 -11.159 1.00 0.00 C ATOM 408 C VAL A 30 11.193 5.848 -11.980 1.00 0.00 C ATOM 409 O VAL A 30 12.253 5.288 -11.705 1.00 0.00 O ATOM 410 CB VAL A 30 9.974 6.460 -9.890 1.00 0.00 C ATOM 411 CG1 VAL A 30 9.841 7.931 -10.250 1.00 0.00 C ATOM 412 CG2 VAL A 30 8.880 6.038 -8.921 1.00 0.00 C ATOM 0 H VAL A 30 10.505 3.830 -10.169 1.00 0.00 H new ATOM 0 HA VAL A 30 9.058 5.854 -11.748 1.00 0.00 H new ATOM 0 HB VAL A 30 10.937 6.317 -9.400 1.00 0.00 H new ATOM 0 HG11 VAL A 30 9.871 8.532 -9.341 1.00 0.00 H new ATOM 0 HG12 VAL A 30 10.663 8.221 -10.904 1.00 0.00 H new ATOM 0 HG13 VAL A 30 8.894 8.096 -10.763 1.00 0.00 H new ATOM 0 HG21 VAL A 30 8.922 6.665 -8.030 1.00 0.00 H new ATOM 0 HG22 VAL A 30 7.907 6.151 -9.399 1.00 0.00 H new ATOM 0 HG23 VAL A 30 9.026 4.995 -8.638 1.00 0.00 H new ATOM 422 N GLY A 31 11.067 6.703 -12.991 1.00 0.00 N ATOM 423 CA GLY A 31 12.201 7.023 -13.837 1.00 0.00 C ATOM 424 C GLY A 31 12.428 5.987 -14.920 1.00 0.00 C ATOM 425 O GLY A 31 13.276 6.167 -15.794 1.00 0.00 O ATOM 0 H GLY A 31 10.200 7.179 -13.239 1.00 0.00 H new ATOM 0 HA2 GLY A 31 12.042 7.998 -14.299 1.00 0.00 H new ATOM 0 HA3 GLY A 31 13.097 7.104 -13.222 1.00 0.00 H new ATOM 429 N CYS A 32 11.669 4.898 -14.863 1.00 0.00 N ATOM 430 CA CYS A 32 11.792 3.827 -15.845 1.00 0.00 C ATOM 431 C CYS A 32 10.719 3.951 -16.922 1.00 0.00 C ATOM 432 O CYS A 32 9.905 4.875 -16.899 1.00 0.00 O ATOM 433 CB CYS A 32 11.686 2.463 -15.159 1.00 0.00 C ATOM 434 SG CYS A 32 13.283 1.785 -14.603 1.00 0.00 S ATOM 0 H CYS A 32 10.962 4.734 -14.147 1.00 0.00 H new ATOM 0 HA CYS A 32 12.770 3.913 -16.319 1.00 0.00 H new ATOM 0 HB2 CYS A 32 11.022 2.551 -14.299 1.00 0.00 H new ATOM 0 HB3 CYS A 32 11.223 1.756 -15.848 1.00 0.00 H new ATOM 439 N SER A 33 10.723 3.015 -17.865 1.00 0.00 N ATOM 440 CA SER A 33 9.753 3.021 -18.953 1.00 0.00 C ATOM 441 C SER A 33 8.452 2.349 -18.525 1.00 0.00 C ATOM 442 O SER A 33 8.429 1.561 -17.580 1.00 0.00 O ATOM 443 CB SER A 33 10.327 2.311 -20.181 1.00 0.00 C ATOM 444 OG SER A 33 10.641 3.238 -21.206 1.00 0.00 O ATOM 0 H SER A 33 11.388 2.242 -17.897 1.00 0.00 H new ATOM 0 HA SER A 33 9.539 4.059 -19.209 1.00 0.00 H new ATOM 0 HB2 SER A 33 11.223 1.758 -19.899 1.00 0.00 H new ATOM 0 HB3 SER A 33 9.607 1.582 -20.553 1.00 0.00 H new ATOM 0 HG SER A 33 11.008 2.760 -21.979 1.00 0.00 H new ATOM 450 N GLY A 34 7.369 2.667 -19.229 1.00 0.00 N ATOM 451 CA GLY A 34 6.079 2.086 -18.907 1.00 0.00 C ATOM 452 C GLY A 34 6.055 0.583 -19.102 1.00 0.00 C ATOM 453 O GLY A 34 5.784 0.096 -20.199 1.00 0.00 O ATOM 0 H GLY A 34 7.363 3.316 -20.016 1.00 0.00 H new ATOM 0 HA2 GLY A 34 5.827 2.319 -17.872 1.00 0.00 H new ATOM 0 HA3 GLY A 34 5.312 2.543 -19.532 1.00 0.00 H new ATOM 457 N GLY A 35 6.341 -0.156 -18.034 1.00 0.00 N ATOM 458 CA GLY A 35 6.348 -1.605 -18.114 1.00 0.00 C ATOM 459 C GLY A 35 7.604 -2.213 -17.524 1.00 0.00 C ATOM 460 O GLY A 35 7.766 -3.433 -17.512 1.00 0.00 O ATOM 0 H GLY A 35 6.568 0.223 -17.115 1.00 0.00 H new ATOM 0 HA2 GLY A 35 5.477 -1.999 -17.590 1.00 0.00 H new ATOM 0 HA3 GLY A 35 6.257 -1.908 -19.157 1.00 0.00 H new ATOM 464 N PHE A 36 8.498 -1.360 -17.033 1.00 0.00 N ATOM 465 CA PHE A 36 9.748 -1.820 -16.441 1.00 0.00 C ATOM 466 C PHE A 36 9.979 -1.166 -15.082 1.00 0.00 C ATOM 467 O PHE A 36 9.887 0.053 -14.944 1.00 0.00 O ATOM 468 CB PHE A 36 10.922 -1.514 -17.373 1.00 0.00 C ATOM 469 CG PHE A 36 10.735 -2.043 -18.766 1.00 0.00 C ATOM 470 CD1 PHE A 36 9.948 -1.362 -19.680 1.00 0.00 C ATOM 471 CD2 PHE A 36 11.346 -3.223 -19.161 1.00 0.00 C ATOM 472 CE1 PHE A 36 9.774 -1.847 -20.963 1.00 0.00 C ATOM 473 CE2 PHE A 36 11.176 -3.712 -20.442 1.00 0.00 C ATOM 474 CZ PHE A 36 10.388 -3.024 -21.344 1.00 0.00 C ATOM 0 H PHE A 36 8.379 -0.347 -17.034 1.00 0.00 H new ATOM 0 HA PHE A 36 9.678 -2.898 -16.299 1.00 0.00 H new ATOM 0 HB2 PHE A 36 11.067 -0.435 -17.419 1.00 0.00 H new ATOM 0 HB3 PHE A 36 11.832 -1.940 -16.950 1.00 0.00 H new ATOM 0 HD1 PHE A 36 9.465 -0.442 -19.387 1.00 0.00 H new ATOM 0 HD2 PHE A 36 11.962 -3.766 -18.460 1.00 0.00 H new ATOM 0 HE1 PHE A 36 9.159 -1.306 -21.667 1.00 0.00 H new ATOM 0 HE2 PHE A 36 11.659 -4.632 -20.738 1.00 0.00 H new ATOM 0 HZ PHE A 36 10.252 -3.406 -22.345 1.00 0.00 H new ATOM 484 N GLY A 37 10.280 -1.986 -14.079 1.00 0.00 N ATOM 485 CA GLY A 37 10.519 -1.470 -12.744 1.00 0.00 C ATOM 486 C GLY A 37 11.897 -1.826 -12.223 1.00 0.00 C ATOM 487 O GLY A 37 12.748 -2.307 -12.973 1.00 0.00 O ATOM 0 H GLY A 37 10.363 -2.999 -14.168 1.00 0.00 H new ATOM 0 HA2 GLY A 37 10.406 -0.386 -12.751 1.00 0.00 H new ATOM 0 HA3 GLY A 37 9.764 -1.865 -12.065 1.00 0.00 H new ATOM 491 N CYS A 38 12.121 -1.587 -10.935 1.00 0.00 N ATOM 492 CA CYS A 38 13.406 -1.883 -10.314 1.00 0.00 C ATOM 493 C CYS A 38 13.226 -2.270 -8.849 1.00 0.00 C ATOM 494 O CYS A 38 12.378 -1.716 -8.149 1.00 0.00 O ATOM 495 CB CYS A 38 14.339 -0.675 -10.424 1.00 0.00 C ATOM 496 SG CYS A 38 13.519 0.926 -10.137 1.00 0.00 S ATOM 0 H CYS A 38 11.428 -1.189 -10.301 1.00 0.00 H new ATOM 0 HA CYS A 38 13.851 -2.727 -10.842 1.00 0.00 H new ATOM 0 HB2 CYS A 38 15.150 -0.789 -9.705 1.00 0.00 H new ATOM 0 HB3 CYS A 38 14.791 -0.667 -11.416 1.00 0.00 H new ATOM 501 N CYS A 39 14.030 -3.224 -8.392 1.00 0.00 N ATOM 502 CA CYS A 39 13.961 -3.686 -7.011 1.00 0.00 C ATOM 503 C CYS A 39 15.262 -3.385 -6.271 1.00 0.00 C ATOM 504 O CYS A 39 16.278 -3.065 -6.887 1.00 0.00 O ATOM 505 CB CYS A 39 13.672 -5.188 -6.967 1.00 0.00 C ATOM 506 SG CYS A 39 12.593 -5.698 -5.591 1.00 0.00 S ATOM 0 H CYS A 39 14.737 -3.692 -8.958 1.00 0.00 H new ATOM 0 HA CYS A 39 13.150 -3.152 -6.516 1.00 0.00 H new ATOM 0 HB2 CYS A 39 13.208 -5.486 -7.908 1.00 0.00 H new ATOM 0 HB3 CYS A 39 14.617 -5.727 -6.893 1.00 0.00 H new ATOM 511 N ARG A 40 15.221 -3.491 -4.947 1.00 0.00 N ATOM 512 CA ARG A 40 16.395 -3.230 -4.123 1.00 0.00 C ATOM 513 C ARG A 40 17.536 -4.176 -4.487 1.00 0.00 C ATOM 514 O ARG A 40 17.503 -5.361 -4.154 1.00 0.00 O ATOM 515 CB ARG A 40 16.047 -3.381 -2.641 1.00 0.00 C ATOM 516 CG ARG A 40 14.904 -2.486 -2.189 1.00 0.00 C ATOM 517 CD ARG A 40 15.375 -1.061 -1.946 1.00 0.00 C ATOM 518 NE ARG A 40 16.090 -0.929 -0.680 1.00 0.00 N ATOM 519 CZ ARG A 40 17.124 -0.114 -0.500 1.00 0.00 C ATOM 520 NH1 ARG A 40 17.561 0.637 -1.502 1.00 0.00 N ATOM 521 NH2 ARG A 40 17.722 -0.050 0.682 1.00 0.00 N ATOM 0 H ARG A 40 14.388 -3.756 -4.422 1.00 0.00 H new ATOM 0 HA ARG A 40 16.720 -2.207 -4.311 1.00 0.00 H new ATOM 0 HB2 ARG A 40 15.784 -4.420 -2.442 1.00 0.00 H new ATOM 0 HB3 ARG A 40 16.931 -3.156 -2.044 1.00 0.00 H new ATOM 0 HG2 ARG A 40 14.119 -2.487 -2.945 1.00 0.00 H new ATOM 0 HG3 ARG A 40 14.466 -2.887 -1.275 1.00 0.00 H new ATOM 0 HD2 ARG A 40 16.025 -0.750 -2.764 1.00 0.00 H new ATOM 0 HD3 ARG A 40 14.516 -0.390 -1.949 1.00 0.00 H new ATOM 0 HE ARG A 40 15.779 -1.494 0.110 1.00 0.00 H new ATOM 0 HH11 ARG A 40 17.103 0.589 -2.412 1.00 0.00 H new ATOM 0 HH12 ARG A 40 18.355 1.262 -1.362 1.00 0.00 H new ATOM 0 HH21 ARG A 40 17.388 -0.627 1.454 1.00 0.00 H new ATOM 0 HH22 ARG A 40 18.516 0.576 0.819 1.00 0.00 H new ATOM 535 N ILE A 41 18.542 -3.643 -5.172 1.00 0.00 N ATOM 536 CA ILE A 41 19.693 -4.439 -5.581 1.00 0.00 C ATOM 537 C ILE A 41 20.784 -4.416 -4.515 1.00 0.00 C ATOM 538 O ILE A 41 21.270 -5.461 -4.086 1.00 0.00 O ATOM 539 CB ILE A 41 20.281 -3.937 -6.912 1.00 0.00 C ATOM 540 CG1 ILE A 41 19.225 -4.001 -8.018 1.00 0.00 C ATOM 541 CG2 ILE A 41 21.505 -4.756 -7.294 1.00 0.00 C ATOM 542 CD1 ILE A 41 19.726 -3.519 -9.361 1.00 0.00 C ATOM 0 H ILE A 41 18.584 -2.664 -5.455 1.00 0.00 H new ATOM 0 HA ILE A 41 19.338 -5.461 -5.713 1.00 0.00 H new ATOM 0 HB ILE A 41 20.588 -2.898 -6.787 1.00 0.00 H new ATOM 0 HG12 ILE A 41 18.876 -5.029 -8.117 1.00 0.00 H new ATOM 0 HG13 ILE A 41 18.365 -3.400 -7.723 1.00 0.00 H new ATOM 0 HG21 ILE A 41 21.909 -4.388 -8.237 1.00 0.00 H new ATOM 0 HG22 ILE A 41 22.262 -4.664 -6.515 1.00 0.00 H new ATOM 0 HG23 ILE A 41 21.222 -5.803 -7.404 1.00 0.00 H new ATOM 0 HD11 ILE A 41 18.925 -3.593 -10.096 1.00 0.00 H new ATOM 0 HD12 ILE A 41 20.048 -2.481 -9.278 1.00 0.00 H new ATOM 0 HD13 ILE A 41 20.567 -4.135 -9.678 1.00 0.00 H new ATOM 554 N GLY A 42 21.163 -3.214 -4.091 1.00 0.00 N ATOM 555 CA GLY A 42 22.193 -3.076 -3.078 1.00 0.00 C ATOM 556 C GLY A 42 21.944 -1.900 -2.154 1.00 0.00 C ATOM 557 O GLY A 42 21.036 -1.102 -2.386 1.00 0.00 O ATOM 0 H GLY A 42 20.775 -2.334 -4.431 1.00 0.00 H new ATOM 0 HA2 GLY A 42 22.244 -3.992 -2.489 1.00 0.00 H new ATOM 0 HA3 GLY A 42 23.161 -2.954 -3.563 1.00 0.00 H new