USER MOD reduce.3.24.130724 H: found=0, std=0, add=289, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 294 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 30 ASN : amide:sc= -1.49 K(o=-5,f=-13!) USER MOD Set 1.2: A 34 GLN : amide:sc= -3.55! C(o=-5!,f=-10!) USER MOD Set 2.1: A 25 TYR OH : rot -97:sc= 0.192 USER MOD Set 2.2: A 35 GLN : amide:sc= -0.0238! C(o=0.17!,f=-2.7!) USER MOD Set 3.1: A 20 SER OG : rot 160:sc= -0.744! USER MOD Set 3.2: A 43 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 139:sc= -0.837 (180deg=-2.56!) USER MOD Single : A 11 THR OG1 : rot -30:sc= 0.495 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 THR OG1 : rot 61:sc= 0.76 USER MOD Single : A 26 SER OG : rot 57:sc= 1.4 USER MOD Single : A 27 ASN : amide:sc= 0.509 K(o=0.51,f=-9.6!) USER MOD Single : A 32 SER OG : rot -87:sc= 1.22 USER MOD Single : A 37 GLN :FLIP amide:sc= -0.215 F(o=-2.3!,f=-0.21) USER MOD Single : A 38 CYS SG : rot 180:sc= 0 USER MOD Single : A 41 ASN : amide:sc= 0.632 K(o=0.63,f=0) USER MOD Single : A 46 HIS : no HD1:sc= 0.513 K(o=0.51,f=-3.2!) USER MOD Single : A 47 MET CE :methyl 159:sc= -0.1 (180deg=-0.611) USER MOD ----------------------------------------------------------------- ATOM 99 N LYS A 8 -4.020 -0.466 -5.317 1.00 0.00 N ATOM 100 CA LYS A 8 -5.430 -0.134 -5.369 1.00 0.00 C ATOM 101 C LYS A 8 -5.541 1.368 -5.189 1.00 0.00 C ATOM 102 O LYS A 8 -5.058 1.914 -4.196 1.00 0.00 O ATOM 103 CB LYS A 8 -6.212 -0.861 -4.268 1.00 0.00 C ATOM 104 CG LYS A 8 -6.036 -2.372 -4.263 1.00 0.00 C ATOM 105 CD LYS A 8 -6.454 -3.023 -5.579 1.00 0.00 C ATOM 106 CE LYS A 8 -7.965 -3.015 -5.780 1.00 0.00 C ATOM 107 NZ LYS A 8 -8.469 -1.709 -6.281 1.00 0.00 N ATOM 0 HA LYS A 8 -5.856 -0.448 -6.322 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -5.902 -0.468 -3.300 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -7.272 -0.632 -4.380 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -4.992 -2.610 -4.061 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -6.623 -2.798 -3.450 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -5.978 -2.499 -6.407 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -6.093 -4.051 -5.603 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -8.238 -3.800 -6.485 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -8.455 -3.251 -4.835 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -9.197 -1.873 -7.005 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -8.880 -1.170 -5.492 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -7.683 -1.170 -6.696 1.00 0.00 H new ATOM 121 N ALA A 9 -6.165 2.042 -6.135 1.00 0.00 N ATOM 122 CA ALA A 9 -6.048 3.487 -6.207 1.00 0.00 C ATOM 123 C ALA A 9 -6.868 4.196 -5.141 1.00 0.00 C ATOM 124 O ALA A 9 -8.096 4.082 -5.082 1.00 0.00 O ATOM 125 CB ALA A 9 -6.443 3.978 -7.587 1.00 0.00 C ATOM 0 H ALA A 9 -6.751 1.621 -6.856 1.00 0.00 H new ATOM 0 HA ALA A 9 -5.003 3.731 -6.018 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -6.351 5.063 -7.627 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -5.788 3.530 -8.334 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -7.475 3.694 -7.793 1.00 0.00 H new ATOM 131 N CYS A 10 -6.152 4.913 -4.295 1.00 0.00 N ATOM 132 CA CYS A 10 -6.731 5.858 -3.361 1.00 0.00 C ATOM 133 C CYS A 10 -5.836 7.089 -3.357 1.00 0.00 C ATOM 134 O CYS A 10 -4.619 6.959 -3.496 1.00 0.00 O ATOM 135 CB CYS A 10 -6.804 5.222 -1.962 1.00 0.00 C ATOM 136 SG CYS A 10 -7.361 6.343 -0.630 1.00 0.00 S ATOM 0 H CYS A 10 -5.135 4.853 -4.237 1.00 0.00 H new ATOM 0 HA CYS A 10 -7.745 6.135 -3.650 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -7.479 4.368 -2.003 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -5.818 4.837 -1.703 1.00 0.00 H new ATOM 141 N THR A 11 -6.400 8.275 -3.195 1.00 0.00 N ATOM 142 CA THR A 11 -5.602 9.488 -3.232 1.00 0.00 C ATOM 143 C THR A 11 -6.316 10.622 -2.506 1.00 0.00 C ATOM 144 O THR A 11 -6.753 11.602 -3.106 1.00 0.00 O ATOM 145 CB THR A 11 -5.268 9.919 -4.680 1.00 0.00 C ATOM 146 OG1 THR A 11 -4.772 8.801 -5.436 1.00 0.00 O ATOM 147 CG2 THR A 11 -4.217 11.016 -4.675 1.00 0.00 C ATOM 0 H THR A 11 -7.397 8.423 -3.038 1.00 0.00 H new ATOM 0 HA THR A 11 -4.663 9.269 -2.724 1.00 0.00 H new ATOM 0 HB THR A 11 -6.183 10.291 -5.141 1.00 0.00 H new ATOM 0 HG1 THR A 11 -4.308 8.181 -4.836 1.00 0.00 H new ATOM 0 HG21 THR A 11 -3.992 11.309 -5.700 1.00 0.00 H new ATOM 0 HG22 THR A 11 -4.594 11.879 -4.125 1.00 0.00 H new ATOM 0 HG23 THR A 11 -3.310 10.649 -4.195 1.00 0.00 H new ATOM 155 N ARG A 12 -6.459 10.455 -1.206 1.00 0.00 N ATOM 156 CA ARG A 12 -6.986 11.506 -0.353 1.00 0.00 C ATOM 157 C ARG A 12 -5.823 12.178 0.363 1.00 0.00 C ATOM 158 O ARG A 12 -6.003 13.008 1.254 1.00 0.00 O ATOM 159 CB ARG A 12 -7.970 10.910 0.654 1.00 0.00 C ATOM 160 CG ARG A 12 -7.315 10.009 1.688 1.00 0.00 C ATOM 161 CD ARG A 12 -8.349 9.210 2.462 1.00 0.00 C ATOM 162 NE ARG A 12 -8.881 8.093 1.679 1.00 0.00 N ATOM 163 CZ ARG A 12 -10.153 7.982 1.292 1.00 0.00 C ATOM 164 NH1 ARG A 12 -11.014 8.970 1.512 1.00 0.00 N ATOM 165 NH2 ARG A 12 -10.558 6.886 0.664 1.00 0.00 N ATOM 0 H ARG A 12 -6.216 9.596 -0.713 1.00 0.00 H new ATOM 0 HA ARG A 12 -7.519 12.246 -0.950 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -8.487 11.721 1.167 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -8.727 10.340 0.115 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -6.623 9.328 1.193 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -6.728 10.613 2.379 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -7.900 8.828 3.379 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -9.167 9.867 2.758 1.00 0.00 H new ATOM 0 HE ARG A 12 -8.236 7.350 1.411 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -10.704 9.822 1.980 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -11.985 8.877 1.213 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -9.898 6.131 0.478 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -11.530 6.798 0.367 1.00 0.00 H new ATOM 179 N GLU A 13 -4.626 11.801 -0.078 1.00 0.00 N ATOM 180 CA GLU A 13 -3.380 12.165 0.566 1.00 0.00 C ATOM 181 C GLU A 13 -2.246 11.506 -0.204 1.00 0.00 C ATOM 182 O GLU A 13 -2.468 10.488 -0.863 1.00 0.00 O ATOM 183 CB GLU A 13 -3.388 11.659 2.011 1.00 0.00 C ATOM 184 CG GLU A 13 -2.102 11.895 2.781 1.00 0.00 C ATOM 185 CD GLU A 13 -2.142 11.256 4.150 1.00 0.00 C ATOM 186 OE1 GLU A 13 -2.230 11.991 5.151 1.00 0.00 O ATOM 187 OE2 GLU A 13 -2.113 10.010 4.231 1.00 0.00 O ATOM 0 H GLU A 13 -4.499 11.223 -0.909 1.00 0.00 H new ATOM 0 HA GLU A 13 -3.253 13.247 0.573 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -4.207 12.142 2.544 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -3.599 10.590 2.004 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -1.261 11.492 2.216 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -1.932 12.967 2.885 1.00 0.00 H new ATOM 195 N TRP A 14 -1.055 12.068 -0.146 1.00 0.00 N ATOM 196 CA TRP A 14 0.091 11.417 -0.753 1.00 0.00 C ATOM 197 C TRP A 14 1.236 11.311 0.247 1.00 0.00 C ATOM 198 O TRP A 14 2.028 12.239 0.412 1.00 0.00 O ATOM 199 CB TRP A 14 0.559 12.173 -2.004 1.00 0.00 C ATOM 200 CG TRP A 14 1.682 11.486 -2.727 1.00 0.00 C ATOM 201 CD1 TRP A 14 3.022 11.666 -2.531 1.00 0.00 C ATOM 202 CD2 TRP A 14 1.559 10.504 -3.760 1.00 0.00 C ATOM 203 NE1 TRP A 14 3.739 10.849 -3.374 1.00 0.00 N ATOM 204 CE2 TRP A 14 2.862 10.129 -4.140 1.00 0.00 C ATOM 205 CE3 TRP A 14 0.473 9.903 -4.399 1.00 0.00 C ATOM 206 CZ2 TRP A 14 3.105 9.182 -5.132 1.00 0.00 C ATOM 207 CZ3 TRP A 14 0.718 8.963 -5.382 1.00 0.00 C ATOM 208 CH2 TRP A 14 2.024 8.611 -5.738 1.00 0.00 C ATOM 0 H TRP A 14 -0.856 12.960 0.307 1.00 0.00 H new ATOM 0 HA TRP A 14 -0.216 10.414 -1.051 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -0.284 12.292 -2.685 1.00 0.00 H new ATOM 0 HB3 TRP A 14 0.880 13.174 -1.716 1.00 0.00 H new ATOM 0 HD1 TRP A 14 3.456 12.351 -1.817 1.00 0.00 H new ATOM 0 HE1 TRP A 14 4.756 10.789 -3.421 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -0.539 10.168 -4.130 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 4.112 8.910 -5.411 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -0.114 8.492 -5.884 1.00 0.00 H new ATOM 0 HH2 TRP A 14 2.180 7.871 -6.509 1.00 0.00 H new ATOM 219 N TYR A 15 1.278 10.189 0.940 1.00 0.00 N ATOM 220 CA TYR A 15 2.446 9.779 1.677 1.00 0.00 C ATOM 221 C TYR A 15 2.823 8.429 1.139 1.00 0.00 C ATOM 222 O TYR A 15 2.208 7.429 1.499 1.00 0.00 O ATOM 223 CB TYR A 15 2.182 9.709 3.183 1.00 0.00 C ATOM 224 CG TYR A 15 2.293 11.046 3.879 1.00 0.00 C ATOM 225 CD1 TYR A 15 3.523 11.514 4.319 1.00 0.00 C ATOM 226 CD2 TYR A 15 1.175 11.836 4.095 1.00 0.00 C ATOM 227 CE1 TYR A 15 3.633 12.733 4.956 1.00 0.00 C ATOM 228 CE2 TYR A 15 1.277 13.056 4.733 1.00 0.00 C ATOM 229 CZ TYR A 15 2.508 13.501 5.162 1.00 0.00 C ATOM 230 OH TYR A 15 2.617 14.715 5.798 1.00 0.00 O ATOM 0 H TYR A 15 0.496 9.537 1.004 1.00 0.00 H new ATOM 0 HA TYR A 15 3.250 10.504 1.552 1.00 0.00 H new ATOM 0 HB2 TYR A 15 1.184 9.303 3.350 1.00 0.00 H new ATOM 0 HB3 TYR A 15 2.889 9.013 3.635 1.00 0.00 H new ATOM 0 HD1 TYR A 15 4.408 10.915 4.160 1.00 0.00 H new ATOM 0 HD2 TYR A 15 0.208 11.492 3.759 1.00 0.00 H new ATOM 0 HE1 TYR A 15 4.598 13.084 5.292 1.00 0.00 H new ATOM 0 HE2 TYR A 15 0.396 13.659 4.895 1.00 0.00 H new ATOM 0 HH TYR A 15 1.732 15.131 5.863 1.00 0.00 H new ATOM 240 N PRO A 16 3.819 8.366 0.284 1.00 0.00 N ATOM 241 CA PRO A 16 4.129 7.139 -0.401 1.00 0.00 C ATOM 242 C PRO A 16 4.963 6.212 0.464 1.00 0.00 C ATOM 243 O PRO A 16 5.874 6.650 1.165 1.00 0.00 O ATOM 244 CB PRO A 16 4.893 7.629 -1.615 1.00 0.00 C ATOM 245 CG PRO A 16 5.601 8.857 -1.152 1.00 0.00 C ATOM 246 CD PRO A 16 4.731 9.462 -0.079 1.00 0.00 C ATOM 0 HA PRO A 16 3.251 6.547 -0.658 1.00 0.00 H new ATOM 0 HB2 PRO A 16 5.598 6.876 -1.969 1.00 0.00 H new ATOM 0 HB3 PRO A 16 4.220 7.850 -2.443 1.00 0.00 H new ATOM 0 HG2 PRO A 16 6.589 8.613 -0.761 1.00 0.00 H new ATOM 0 HG3 PRO A 16 5.747 9.556 -1.975 1.00 0.00 H new ATOM 0 HD2 PRO A 16 5.320 9.793 0.776 1.00 0.00 H new ATOM 0 HD3 PRO A 16 4.187 10.332 -0.447 1.00 0.00 H new ATOM 254 N VAL A 17 4.647 4.933 0.427 1.00 0.00 N ATOM 255 CA VAL A 17 5.374 3.955 1.213 1.00 0.00 C ATOM 256 C VAL A 17 5.572 2.689 0.409 1.00 0.00 C ATOM 257 O VAL A 17 4.996 2.521 -0.665 1.00 0.00 O ATOM 258 CB VAL A 17 4.665 3.606 2.546 1.00 0.00 C ATOM 259 CG1 VAL A 17 4.492 4.840 3.418 1.00 0.00 C ATOM 260 CG2 VAL A 17 3.323 2.935 2.295 1.00 0.00 C ATOM 0 H VAL A 17 3.892 4.546 -0.139 1.00 0.00 H new ATOM 0 HA VAL A 17 6.335 4.405 1.461 1.00 0.00 H new ATOM 0 HB VAL A 17 5.302 2.901 3.081 1.00 0.00 H new ATOM 0 HG11 VAL A 17 3.992 4.563 4.346 1.00 0.00 H new ATOM 0 HG12 VAL A 17 5.470 5.264 3.646 1.00 0.00 H new ATOM 0 HG13 VAL A 17 3.890 5.579 2.888 1.00 0.00 H new ATOM 0 HG21 VAL A 17 2.849 2.702 3.248 1.00 0.00 H new ATOM 0 HG22 VAL A 17 2.681 3.607 1.725 1.00 0.00 H new ATOM 0 HG23 VAL A 17 3.476 2.015 1.731 1.00 0.00 H new ATOM 270 N CYS A 18 6.392 1.806 0.922 1.00 0.00 N ATOM 271 CA CYS A 18 6.663 0.560 0.254 1.00 0.00 C ATOM 272 C CYS A 18 6.195 -0.606 1.104 1.00 0.00 C ATOM 273 O CYS A 18 6.507 -0.679 2.289 1.00 0.00 O ATOM 274 CB CYS A 18 8.153 0.441 -0.029 1.00 0.00 C ATOM 275 SG CYS A 18 8.651 -1.140 -0.787 1.00 0.00 S ATOM 0 H CYS A 18 6.886 1.929 1.806 1.00 0.00 H new ATOM 0 HA CYS A 18 6.119 0.539 -0.690 1.00 0.00 H new ATOM 0 HB2 CYS A 18 8.452 1.256 -0.688 1.00 0.00 H new ATOM 0 HB3 CYS A 18 8.699 0.570 0.905 1.00 0.00 H new ATOM 280 N GLY A 19 5.434 -1.501 0.503 1.00 0.00 N ATOM 281 CA GLY A 19 5.041 -2.711 1.188 1.00 0.00 C ATOM 282 C GLY A 19 6.166 -3.715 1.146 1.00 0.00 C ATOM 283 O GLY A 19 6.873 -3.779 0.144 1.00 0.00 O ATOM 0 H GLY A 19 5.080 -1.412 -0.449 1.00 0.00 H new ATOM 0 HA2 GLY A 19 4.782 -2.486 2.222 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.150 -3.131 0.721 1.00 0.00 H new ATOM 287 N SER A 20 6.326 -4.495 2.211 1.00 0.00 N ATOM 288 CA SER A 20 7.482 -5.380 2.380 1.00 0.00 C ATOM 289 C SER A 20 7.595 -6.442 1.285 1.00 0.00 C ATOM 290 O SER A 20 8.611 -7.126 1.193 1.00 0.00 O ATOM 291 CB SER A 20 7.455 -6.036 3.761 1.00 0.00 C ATOM 292 OG SER A 20 6.229 -6.701 3.980 1.00 0.00 O ATOM 0 H SER A 20 5.660 -4.534 2.983 1.00 0.00 H new ATOM 0 HA SER A 20 8.368 -4.751 2.293 1.00 0.00 H new ATOM 0 HB2 SER A 20 8.278 -6.745 3.847 1.00 0.00 H new ATOM 0 HB3 SER A 20 7.605 -5.279 4.531 1.00 0.00 H new ATOM 0 HG SER A 20 6.339 -7.363 4.694 1.00 0.00 H new ATOM 298 N ASP A 21 6.555 -6.599 0.473 1.00 0.00 N ATOM 299 CA ASP A 21 6.643 -7.459 -0.707 1.00 0.00 C ATOM 300 C ASP A 21 7.481 -6.768 -1.787 1.00 0.00 C ATOM 301 O ASP A 21 7.892 -7.381 -2.773 1.00 0.00 O ATOM 302 CB ASP A 21 5.245 -7.769 -1.245 1.00 0.00 C ATOM 303 CG ASP A 21 5.276 -8.637 -2.490 1.00 0.00 C ATOM 304 OD1 ASP A 21 5.546 -9.849 -2.368 1.00 0.00 O ATOM 305 OD2 ASP A 21 5.031 -8.115 -3.599 1.00 0.00 O ATOM 0 H ASP A 21 5.650 -6.148 0.606 1.00 0.00 H new ATOM 0 HA ASP A 21 7.122 -8.397 -0.426 1.00 0.00 H new ATOM 0 HB2 ASP A 21 4.665 -8.272 -0.471 1.00 0.00 H new ATOM 0 HB3 ASP A 21 4.732 -6.834 -1.471 1.00 0.00 H new ATOM 311 N GLY A 22 7.771 -5.497 -1.552 1.00 0.00 N ATOM 312 CA GLY A 22 8.522 -4.699 -2.494 1.00 0.00 C ATOM 313 C GLY A 22 7.613 -3.909 -3.409 1.00 0.00 C ATOM 314 O GLY A 22 7.995 -3.569 -4.527 1.00 0.00 O ATOM 0 H GLY A 22 7.492 -4.998 -0.707 1.00 0.00 H new ATOM 0 HA2 GLY A 22 9.176 -4.016 -1.952 1.00 0.00 H new ATOM 0 HA3 GLY A 22 9.164 -5.348 -3.090 1.00 0.00 H new ATOM 318 N VAL A 23 6.403 -3.621 -2.942 1.00 0.00 N ATOM 319 CA VAL A 23 5.417 -2.959 -3.778 1.00 0.00 C ATOM 320 C VAL A 23 5.222 -1.496 -3.363 1.00 0.00 C ATOM 321 O VAL A 23 5.246 -1.171 -2.174 1.00 0.00 O ATOM 322 CB VAL A 23 4.088 -3.741 -3.744 1.00 0.00 C ATOM 323 CG1 VAL A 23 3.652 -4.011 -2.316 1.00 0.00 C ATOM 324 CG2 VAL A 23 3.000 -3.018 -4.519 1.00 0.00 C ATOM 0 H VAL A 23 6.086 -3.835 -1.996 1.00 0.00 H new ATOM 0 HA VAL A 23 5.783 -2.949 -4.805 1.00 0.00 H new ATOM 0 HB VAL A 23 4.257 -4.701 -4.232 1.00 0.00 H new ATOM 0 HG11 VAL A 23 2.712 -4.564 -2.321 1.00 0.00 H new ATOM 0 HG12 VAL A 23 4.416 -4.599 -1.807 1.00 0.00 H new ATOM 0 HG13 VAL A 23 3.514 -3.065 -1.793 1.00 0.00 H new ATOM 0 HG21 VAL A 23 2.077 -3.596 -4.475 1.00 0.00 H new ATOM 0 HG22 VAL A 23 2.834 -2.034 -4.080 1.00 0.00 H new ATOM 0 HG23 VAL A 23 3.308 -2.905 -5.558 1.00 0.00 H new ATOM 334 N THR A 24 5.039 -0.621 -4.347 1.00 0.00 N ATOM 335 CA THR A 24 4.882 0.804 -4.095 1.00 0.00 C ATOM 336 C THR A 24 3.442 1.131 -3.756 1.00 0.00 C ATOM 337 O THR A 24 2.535 0.906 -4.559 1.00 0.00 O ATOM 338 CB THR A 24 5.266 1.645 -5.328 1.00 0.00 C ATOM 339 OG1 THR A 24 6.616 1.380 -5.706 1.00 0.00 O ATOM 340 CG2 THR A 24 5.090 3.131 -5.049 1.00 0.00 C ATOM 0 H THR A 24 4.996 -0.879 -5.333 1.00 0.00 H new ATOM 0 HA THR A 24 5.542 1.046 -3.262 1.00 0.00 H new ATOM 0 HB THR A 24 4.603 1.366 -6.147 1.00 0.00 H new ATOM 0 HG1 THR A 24 6.711 0.433 -5.939 1.00 0.00 H new ATOM 0 HG21 THR A 24 5.368 3.703 -5.934 1.00 0.00 H new ATOM 0 HG22 THR A 24 4.049 3.333 -4.798 1.00 0.00 H new ATOM 0 HG23 THR A 24 5.728 3.423 -4.214 1.00 0.00 H new ATOM 348 N TYR A 25 3.240 1.663 -2.567 1.00 0.00 N ATOM 349 CA TYR A 25 1.930 2.069 -2.141 1.00 0.00 C ATOM 350 C TYR A 25 1.802 3.584 -2.135 1.00 0.00 C ATOM 351 O TYR A 25 2.668 4.302 -1.631 1.00 0.00 O ATOM 352 CB TYR A 25 1.631 1.474 -0.779 1.00 0.00 C ATOM 353 CG TYR A 25 1.275 0.012 -0.874 1.00 0.00 C ATOM 354 CD1 TYR A 25 0.157 -0.392 -1.590 1.00 0.00 C ATOM 355 CD2 TYR A 25 2.064 -0.962 -0.286 1.00 0.00 C ATOM 356 CE1 TYR A 25 -0.170 -1.722 -1.712 1.00 0.00 C ATOM 357 CE2 TYR A 25 1.746 -2.300 -0.409 1.00 0.00 C ATOM 358 CZ TYR A 25 0.624 -2.676 -1.122 1.00 0.00 C ATOM 359 OH TYR A 25 0.306 -4.010 -1.260 1.00 0.00 O ATOM 0 H TYR A 25 3.977 1.822 -1.880 1.00 0.00 H new ATOM 0 HA TYR A 25 1.192 1.693 -2.850 1.00 0.00 H new ATOM 0 HB2 TYR A 25 2.499 1.596 -0.131 1.00 0.00 H new ATOM 0 HB3 TYR A 25 0.808 2.019 -0.316 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -0.468 0.352 -2.060 1.00 0.00 H new ATOM 0 HD2 TYR A 25 2.939 -0.672 0.276 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -1.047 -2.016 -2.269 1.00 0.00 H new ATOM 0 HE2 TYR A 25 2.372 -3.050 0.051 1.00 0.00 H new ATOM 0 HH TYR A 25 -0.187 -4.312 -0.469 1.00 0.00 H new ATOM 369 N SER A 26 0.699 4.044 -2.712 1.00 0.00 N ATOM 370 CA SER A 26 0.455 5.458 -2.955 1.00 0.00 C ATOM 371 C SER A 26 0.331 6.252 -1.659 1.00 0.00 C ATOM 372 O SER A 26 0.678 7.434 -1.617 1.00 0.00 O ATOM 373 CB SER A 26 -0.821 5.606 -3.794 1.00 0.00 C ATOM 374 OG SER A 26 -1.136 6.966 -4.027 1.00 0.00 O ATOM 0 H SER A 26 -0.059 3.438 -3.027 1.00 0.00 H new ATOM 0 HA SER A 26 1.310 5.865 -3.494 1.00 0.00 H new ATOM 0 HB2 SER A 26 -0.692 5.093 -4.747 1.00 0.00 H new ATOM 0 HB3 SER A 26 -1.652 5.122 -3.282 1.00 0.00 H new ATOM 0 HG SER A 26 -0.376 7.408 -4.460 1.00 0.00 H new ATOM 380 N ASN A 27 -0.177 5.606 -0.616 1.00 0.00 N ATOM 381 CA ASN A 27 -0.401 6.261 0.668 1.00 0.00 C ATOM 382 C ASN A 27 -0.885 5.241 1.694 1.00 0.00 C ATOM 383 O ASN A 27 -1.161 4.095 1.328 1.00 0.00 O ATOM 384 CB ASN A 27 -1.412 7.419 0.524 1.00 0.00 C ATOM 385 CG ASN A 27 -2.727 7.005 -0.115 1.00 0.00 C ATOM 386 OD1 ASN A 27 -3.186 5.879 0.034 1.00 0.00 O ATOM 387 ND2 ASN A 27 -3.344 7.923 -0.837 1.00 0.00 N ATOM 0 H ASN A 27 -0.443 4.622 -0.635 1.00 0.00 H new ATOM 0 HA ASN A 27 0.542 6.684 1.015 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -1.613 7.839 1.510 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -0.961 8.211 -0.074 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -4.231 7.704 -1.291 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -2.934 8.851 -0.940 1.00 0.00 H new ATOM 394 N PRO A 28 -0.966 5.612 2.987 1.00 0.00 N ATOM 395 CA PRO A 28 -1.496 4.722 4.027 1.00 0.00 C ATOM 396 C PRO A 28 -2.847 4.116 3.646 1.00 0.00 C ATOM 397 O PRO A 28 -3.084 2.930 3.874 1.00 0.00 O ATOM 398 CB PRO A 28 -1.635 5.644 5.240 1.00 0.00 C ATOM 399 CG PRO A 28 -0.592 6.685 5.037 1.00 0.00 C ATOM 400 CD PRO A 28 -0.510 6.900 3.548 1.00 0.00 C ATOM 0 HA PRO A 28 -0.848 3.863 4.201 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -2.631 6.084 5.292 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -1.478 5.101 6.172 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -0.857 7.609 5.551 1.00 0.00 H new ATOM 0 HG3 PRO A 28 0.368 6.360 5.439 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -1.145 7.725 3.226 1.00 0.00 H new ATOM 0 HD3 PRO A 28 0.506 7.138 3.232 1.00 0.00 H new ATOM 408 N CYS A 29 -3.714 4.930 3.046 1.00 0.00 N ATOM 409 CA CYS A 29 -5.024 4.476 2.576 1.00 0.00 C ATOM 410 C CYS A 29 -4.873 3.273 1.643 1.00 0.00 C ATOM 411 O CYS A 29 -5.536 2.249 1.813 1.00 0.00 O ATOM 412 CB CYS A 29 -5.742 5.628 1.849 1.00 0.00 C ATOM 413 SG CYS A 29 -7.319 5.181 1.042 1.00 0.00 S ATOM 0 H CYS A 29 -3.531 5.918 2.872 1.00 0.00 H new ATOM 0 HA CYS A 29 -5.620 4.169 3.436 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -5.934 6.425 2.567 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -5.069 6.034 1.094 1.00 0.00 H new ATOM 418 N ASN A 30 -3.974 3.400 0.680 1.00 0.00 N ATOM 419 CA ASN A 30 -3.718 2.347 -0.292 1.00 0.00 C ATOM 420 C ASN A 30 -3.096 1.112 0.369 1.00 0.00 C ATOM 421 O ASN A 30 -3.555 -0.002 0.141 1.00 0.00 O ATOM 422 CB ASN A 30 -2.814 2.907 -1.403 1.00 0.00 C ATOM 423 CG ASN A 30 -2.265 1.865 -2.367 1.00 0.00 C ATOM 424 OD1 ASN A 30 -1.200 2.064 -2.948 1.00 0.00 O ATOM 425 ND2 ASN A 30 -2.968 0.762 -2.551 1.00 0.00 N ATOM 0 H ASN A 30 -3.402 4.234 0.550 1.00 0.00 H new ATOM 0 HA ASN A 30 -4.663 2.022 -0.727 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -3.378 3.646 -1.972 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -1.977 3.431 -0.941 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -2.631 0.043 -3.191 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -3.848 0.629 -2.053 1.00 0.00 H new ATOM 432 N PHE A 31 -2.090 1.314 1.217 1.00 0.00 N ATOM 433 CA PHE A 31 -1.419 0.202 1.884 1.00 0.00 C ATOM 434 C PHE A 31 -2.380 -0.541 2.805 1.00 0.00 C ATOM 435 O PHE A 31 -2.468 -1.764 2.758 1.00 0.00 O ATOM 436 CB PHE A 31 -0.205 0.707 2.684 1.00 0.00 C ATOM 437 CG PHE A 31 0.477 -0.354 3.519 1.00 0.00 C ATOM 438 CD1 PHE A 31 0.013 -0.657 4.790 1.00 0.00 C ATOM 439 CD2 PHE A 31 1.582 -1.045 3.037 1.00 0.00 C ATOM 440 CE1 PHE A 31 0.627 -1.624 5.559 1.00 0.00 C ATOM 441 CE2 PHE A 31 2.200 -2.013 3.805 1.00 0.00 C ATOM 442 CZ PHE A 31 1.722 -2.302 5.065 1.00 0.00 C ATOM 0 H PHE A 31 -1.723 2.235 1.458 1.00 0.00 H new ATOM 0 HA PHE A 31 -1.073 -0.491 1.117 1.00 0.00 H new ATOM 0 HB2 PHE A 31 0.522 1.129 1.990 1.00 0.00 H new ATOM 0 HB3 PHE A 31 -0.528 1.516 3.339 1.00 0.00 H new ATOM 0 HD1 PHE A 31 -0.842 -0.128 5.184 1.00 0.00 H new ATOM 0 HD2 PHE A 31 1.962 -0.823 2.051 1.00 0.00 H new ATOM 0 HE1 PHE A 31 0.251 -1.850 6.546 1.00 0.00 H new ATOM 0 HE2 PHE A 31 3.058 -2.543 3.418 1.00 0.00 H new ATOM 0 HZ PHE A 31 2.205 -3.059 5.665 1.00 0.00 H new ATOM 452 N SER A 32 -3.111 0.202 3.625 1.00 0.00 N ATOM 453 CA SER A 32 -3.991 -0.407 4.609 1.00 0.00 C ATOM 454 C SER A 32 -5.103 -1.198 3.932 1.00 0.00 C ATOM 455 O SER A 32 -5.300 -2.374 4.235 1.00 0.00 O ATOM 456 CB SER A 32 -4.580 0.659 5.541 1.00 0.00 C ATOM 457 OG SER A 32 -5.234 1.678 4.806 1.00 0.00 O ATOM 0 H SER A 32 -3.111 1.222 3.628 1.00 0.00 H new ATOM 0 HA SER A 32 -3.399 -1.100 5.207 1.00 0.00 H new ATOM 0 HB2 SER A 32 -5.285 0.194 6.230 1.00 0.00 H new ATOM 0 HB3 SER A 32 -3.785 1.096 6.146 1.00 0.00 H new ATOM 0 HG SER A 32 -4.585 2.368 4.555 1.00 0.00 H new ATOM 463 N ALA A 33 -5.789 -0.563 2.982 1.00 0.00 N ATOM 464 CA ALA A 33 -6.924 -1.182 2.311 1.00 0.00 C ATOM 465 C ALA A 33 -6.481 -2.387 1.492 1.00 0.00 C ATOM 466 O ALA A 33 -7.087 -3.454 1.555 1.00 0.00 O ATOM 467 CB ALA A 33 -7.626 -0.165 1.425 1.00 0.00 C ATOM 0 H ALA A 33 -5.575 0.382 2.662 1.00 0.00 H new ATOM 0 HA ALA A 33 -7.624 -1.530 3.070 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -8.473 -0.638 0.928 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -7.981 0.665 2.035 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -6.928 0.208 0.676 1.00 0.00 H new ATOM 473 N GLN A 34 -5.391 -2.227 0.765 1.00 0.00 N ATOM 474 CA GLN A 34 -4.876 -3.293 -0.077 1.00 0.00 C ATOM 475 C GLN A 34 -4.454 -4.487 0.775 1.00 0.00 C ATOM 476 O GLN A 34 -4.665 -5.642 0.410 1.00 0.00 O ATOM 477 CB GLN A 34 -3.691 -2.766 -0.881 1.00 0.00 C ATOM 478 CG GLN A 34 -3.016 -3.798 -1.751 1.00 0.00 C ATOM 479 CD GLN A 34 -2.922 -3.354 -3.191 1.00 0.00 C ATOM 480 OE1 GLN A 34 -2.812 -2.159 -3.478 1.00 0.00 O ATOM 481 NE2 GLN A 34 -3.007 -4.300 -4.110 1.00 0.00 N ATOM 0 H GLN A 34 -4.843 -1.367 0.740 1.00 0.00 H new ATOM 0 HA GLN A 34 -5.658 -3.625 -0.760 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -4.032 -1.945 -1.511 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -2.955 -2.353 -0.191 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -2.015 -3.996 -1.367 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -3.570 -4.735 -1.697 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -3.097 -5.277 -3.830 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -2.983 -4.053 -5.099 1.00 0.00 H new ATOM 490 N GLN A 35 -3.893 -4.186 1.929 1.00 0.00 N ATOM 491 CA GLN A 35 -3.389 -5.209 2.829 1.00 0.00 C ATOM 492 C GLN A 35 -4.516 -5.891 3.604 1.00 0.00 C ATOM 493 O GLN A 35 -4.476 -7.101 3.828 1.00 0.00 O ATOM 494 CB GLN A 35 -2.351 -4.608 3.780 1.00 0.00 C ATOM 495 CG GLN A 35 -0.919 -4.957 3.398 1.00 0.00 C ATOM 496 CD GLN A 35 -0.539 -4.565 1.997 1.00 0.00 C ATOM 497 OE1 GLN A 35 -0.864 -5.244 1.027 1.00 0.00 O ATOM 498 NE2 GLN A 35 0.239 -3.518 1.895 1.00 0.00 N ATOM 0 H GLN A 35 -3.773 -3.232 2.270 1.00 0.00 H new ATOM 0 HA GLN A 35 -2.908 -5.979 2.226 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -2.463 -3.524 3.793 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -2.547 -4.961 4.792 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -0.240 -4.468 4.096 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -0.776 -6.031 3.514 1.00 0.00 H new ATOM 0 HE21 GLN A 35 0.484 -2.982 2.727 1.00 0.00 H new ATOM 0 HE22 GLN A 35 0.600 -3.238 0.983 1.00 0.00 H new ATOM 507 N GLU A 36 -5.529 -5.126 4.001 1.00 0.00 N ATOM 508 CA GLU A 36 -6.643 -5.681 4.768 1.00 0.00 C ATOM 509 C GLU A 36 -7.547 -6.525 3.875 1.00 0.00 C ATOM 510 O GLU A 36 -8.194 -7.463 4.339 1.00 0.00 O ATOM 511 CB GLU A 36 -7.457 -4.570 5.440 1.00 0.00 C ATOM 512 CG GLU A 36 -8.101 -3.604 4.462 1.00 0.00 C ATOM 513 CD GLU A 36 -8.841 -2.485 5.154 1.00 0.00 C ATOM 514 OE1 GLU A 36 -8.177 -1.572 5.693 1.00 0.00 O ATOM 515 OE2 GLU A 36 -10.088 -2.506 5.157 1.00 0.00 O ATOM 0 H GLU A 36 -5.603 -4.127 3.807 1.00 0.00 H new ATOM 0 HA GLU A 36 -6.224 -6.319 5.546 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -8.235 -5.023 6.054 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -6.806 -4.011 6.112 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -7.332 -3.181 3.815 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -8.793 -4.150 3.820 1.00 0.00 H new ATOM 523 N GLN A 37 -7.574 -6.192 2.595 1.00 0.00 N ATOM 524 CA GLN A 37 -8.420 -6.901 1.652 1.00 0.00 C ATOM 525 C GLN A 37 -7.689 -8.064 1.003 1.00 0.00 C ATOM 526 O GLN A 37 -8.292 -9.095 0.711 1.00 0.00 O ATOM 527 CB GLN A 37 -8.914 -5.950 0.564 1.00 0.00 C ATOM 528 CG GLN A 37 -9.879 -4.887 1.070 1.00 0.00 C ATOM 529 CD GLN A 37 -9.974 -3.700 0.131 1.00 0.00 C ATOM 530 OE1 GLN A 37 -8.876 -3.400 -0.544 1.00 0.00 O flip ATOM 531 NE2 GLN A 37 -11.013 -3.047 0.033 1.00 0.00 N flip ATOM 0 H GLN A 37 -7.022 -5.438 2.187 1.00 0.00 H new ATOM 0 HA GLN A 37 -9.267 -7.296 2.213 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -8.055 -5.459 0.106 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -9.404 -6.530 -0.218 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -10.868 -5.328 1.196 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -9.556 -4.545 2.053 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -11.836 -3.314 0.573 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -11.051 -2.239 -0.588 1.00 0.00 H new ATOM 540 N CYS A 38 -6.395 -7.910 0.778 1.00 0.00 N ATOM 541 CA CYS A 38 -5.681 -8.869 -0.043 1.00 0.00 C ATOM 542 C CYS A 38 -4.545 -9.558 0.707 1.00 0.00 C ATOM 543 O CYS A 38 -4.683 -10.718 1.097 1.00 0.00 O ATOM 544 CB CYS A 38 -5.195 -8.181 -1.313 1.00 0.00 C ATOM 545 SG CYS A 38 -6.563 -7.433 -2.260 1.00 0.00 S ATOM 0 H CYS A 38 -5.828 -7.146 1.145 1.00 0.00 H new ATOM 0 HA CYS A 38 -6.371 -9.668 -0.314 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -4.472 -7.409 -1.051 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -4.675 -8.905 -1.940 1.00 0.00 H new ATOM 0 HG CYS A 38 -6.090 -6.861 -3.327 1.00 0.00 H new ATOM 550 N ASP A 39 -3.438 -8.864 0.932 1.00 0.00 N ATOM 551 CA ASP A 39 -2.279 -9.504 1.552 1.00 0.00 C ATOM 552 C ASP A 39 -1.979 -8.894 2.913 1.00 0.00 C ATOM 553 O ASP A 39 -1.331 -7.858 3.014 1.00 0.00 O ATOM 554 CB ASP A 39 -1.038 -9.418 0.666 1.00 0.00 C ATOM 555 CG ASP A 39 -0.070 -10.548 0.958 1.00 0.00 C ATOM 556 OD1 ASP A 39 0.391 -10.667 2.116 1.00 0.00 O ATOM 557 OD2 ASP A 39 0.220 -11.341 0.032 1.00 0.00 O ATOM 0 H ASP A 39 -3.315 -7.878 0.701 1.00 0.00 H new ATOM 0 HA ASP A 39 -2.534 -10.556 1.681 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -1.334 -9.453 -0.382 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -0.541 -8.461 0.825 1.00 0.00 H new ATOM 563 N PRO A 40 -2.445 -9.550 3.979 1.00 0.00 N ATOM 564 CA PRO A 40 -2.291 -9.061 5.354 1.00 0.00 C ATOM 565 C PRO A 40 -0.860 -9.142 5.877 1.00 0.00 C ATOM 566 O PRO A 40 -0.532 -8.553 6.908 1.00 0.00 O ATOM 567 CB PRO A 40 -3.178 -10.007 6.164 1.00 0.00 C ATOM 568 CG PRO A 40 -3.275 -11.252 5.356 1.00 0.00 C ATOM 569 CD PRO A 40 -3.180 -10.827 3.920 1.00 0.00 C ATOM 0 HA PRO A 40 -2.556 -8.006 5.422 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -2.745 -10.208 7.144 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -4.163 -9.572 6.334 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -2.473 -11.945 5.611 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -4.216 -11.768 5.548 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -2.651 -11.566 3.318 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -4.167 -10.701 3.474 1.00 0.00 H new ATOM 577 N ASN A 41 -0.015 -9.870 5.165 1.00 0.00 N ATOM 578 CA ASN A 41 1.260 -10.312 5.721 1.00 0.00 C ATOM 579 C ASN A 41 2.367 -9.281 5.574 1.00 0.00 C ATOM 580 O ASN A 41 3.347 -9.318 6.322 1.00 0.00 O ATOM 581 CB ASN A 41 1.696 -11.616 5.060 1.00 0.00 C ATOM 582 CG ASN A 41 0.628 -12.682 5.142 1.00 0.00 C ATOM 583 OD1 ASN A 41 0.569 -13.449 6.103 1.00 0.00 O ATOM 584 ND2 ASN A 41 -0.223 -12.739 4.130 1.00 0.00 N ATOM 0 H ASN A 41 -0.185 -10.168 4.204 1.00 0.00 H new ATOM 0 HA ASN A 41 1.095 -10.460 6.788 1.00 0.00 H new ATOM 0 HB2 ASN A 41 1.940 -11.428 4.014 1.00 0.00 H new ATOM 0 HB3 ASN A 41 2.606 -11.978 5.539 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -0.965 -13.439 4.126 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -0.137 -12.083 3.354 1.00 0.00 H new ATOM 591 N ILE A 42 2.235 -8.358 4.634 1.00 0.00 N ATOM 592 CA ILE A 42 3.315 -7.415 4.408 1.00 0.00 C ATOM 593 C ILE A 42 3.176 -6.197 5.307 1.00 0.00 C ATOM 594 O ILE A 42 2.080 -5.839 5.746 1.00 0.00 O ATOM 595 CB ILE A 42 3.449 -6.963 2.936 1.00 0.00 C ATOM 596 CG1 ILE A 42 2.434 -5.892 2.588 1.00 0.00 C ATOM 597 CG2 ILE A 42 3.297 -8.146 1.991 1.00 0.00 C ATOM 598 CD1 ILE A 42 2.560 -5.401 1.166 1.00 0.00 C ATOM 0 H ILE A 42 1.418 -8.243 4.034 1.00 0.00 H new ATOM 0 HA ILE A 42 4.228 -7.956 4.658 1.00 0.00 H new ATOM 0 HB ILE A 42 4.446 -6.540 2.817 1.00 0.00 H new ATOM 0 HG12 ILE A 42 1.430 -6.287 2.743 1.00 0.00 H new ATOM 0 HG13 ILE A 42 2.554 -5.050 3.270 1.00 0.00 H new ATOM 0 HG21 ILE A 42 3.395 -7.804 0.961 1.00 0.00 H new ATOM 0 HG22 ILE A 42 4.071 -8.883 2.204 1.00 0.00 H new ATOM 0 HG23 ILE A 42 2.316 -8.600 2.131 1.00 0.00 H new ATOM 0 HD11 ILE A 42 1.807 -4.636 0.977 1.00 0.00 H new ATOM 0 HD12 ILE A 42 3.553 -4.978 1.014 1.00 0.00 H new ATOM 0 HD13 ILE A 42 2.411 -6.234 0.479 1.00 0.00 H new ATOM 610 N THR A 43 4.306 -5.583 5.571 1.00 0.00 N ATOM 611 CA THR A 43 4.395 -4.429 6.442 1.00 0.00 C ATOM 612 C THR A 43 5.132 -3.317 5.717 1.00 0.00 C ATOM 613 O THR A 43 5.661 -3.539 4.631 1.00 0.00 O ATOM 614 CB THR A 43 5.119 -4.783 7.755 1.00 0.00 C ATOM 615 OG1 THR A 43 6.258 -5.607 7.475 1.00 0.00 O ATOM 616 CG2 THR A 43 4.184 -5.509 8.712 1.00 0.00 C ATOM 0 H THR A 43 5.203 -5.874 5.182 1.00 0.00 H new ATOM 0 HA THR A 43 3.388 -4.098 6.697 1.00 0.00 H new ATOM 0 HB THR A 43 5.445 -3.856 8.227 1.00 0.00 H new ATOM 0 HG1 THR A 43 6.716 -5.828 8.313 1.00 0.00 H new ATOM 0 HG21 THR A 43 4.718 -5.748 9.631 1.00 0.00 H new ATOM 0 HG22 THR A 43 3.332 -4.870 8.943 1.00 0.00 H new ATOM 0 HG23 THR A 43 3.831 -6.430 8.247 1.00 0.00 H new ATOM 624 N ILE A 44 5.131 -2.115 6.269 1.00 0.00 N ATOM 625 CA ILE A 44 5.802 -1.010 5.608 1.00 0.00 C ATOM 626 C ILE A 44 7.310 -1.236 5.641 1.00 0.00 C ATOM 627 O ILE A 44 7.917 -1.335 6.708 1.00 0.00 O ATOM 628 CB ILE A 44 5.473 0.368 6.243 1.00 0.00 C ATOM 629 CG1 ILE A 44 3.977 0.689 6.148 1.00 0.00 C ATOM 630 CG2 ILE A 44 6.279 1.470 5.568 1.00 0.00 C ATOM 631 CD1 ILE A 44 3.134 0.042 7.227 1.00 0.00 C ATOM 0 H ILE A 44 4.683 -1.882 7.155 1.00 0.00 H new ATOM 0 HA ILE A 44 5.437 -0.985 4.581 1.00 0.00 H new ATOM 0 HB ILE A 44 5.744 0.316 7.298 1.00 0.00 H new ATOM 0 HG12 ILE A 44 3.845 1.770 6.198 1.00 0.00 H new ATOM 0 HG13 ILE A 44 3.609 0.368 5.174 1.00 0.00 H new ATOM 0 HG21 ILE A 44 6.037 2.430 6.025 1.00 0.00 H new ATOM 0 HG22 ILE A 44 7.343 1.269 5.689 1.00 0.00 H new ATOM 0 HG23 ILE A 44 6.034 1.501 4.506 1.00 0.00 H new ATOM 0 HD11 ILE A 44 2.089 0.320 7.088 1.00 0.00 H new ATOM 0 HD12 ILE A 44 3.233 -1.042 7.165 1.00 0.00 H new ATOM 0 HD13 ILE A 44 3.472 0.382 8.206 1.00 0.00 H new ATOM 643 N ALA A 45 7.899 -1.324 4.460 1.00 0.00 N ATOM 644 CA ALA A 45 9.324 -1.567 4.329 1.00 0.00 C ATOM 645 C ALA A 45 10.102 -0.274 4.514 1.00 0.00 C ATOM 646 O ALA A 45 11.098 -0.230 5.236 1.00 0.00 O ATOM 647 CB ALA A 45 9.632 -2.187 2.975 1.00 0.00 C ATOM 0 H ALA A 45 7.406 -1.230 3.572 1.00 0.00 H new ATOM 0 HA ALA A 45 9.631 -2.266 5.107 1.00 0.00 H new ATOM 0 HB1 ALA A 45 10.704 -2.364 2.891 1.00 0.00 H new ATOM 0 HB2 ALA A 45 9.100 -3.133 2.879 1.00 0.00 H new ATOM 0 HB3 ALA A 45 9.313 -1.509 2.183 1.00 0.00 H new ATOM 653 N HIS A 46 9.634 0.774 3.855 1.00 0.00 N ATOM 654 CA HIS A 46 10.245 2.091 3.967 1.00 0.00 C ATOM 655 C HIS A 46 9.330 3.130 3.346 1.00 0.00 C ATOM 656 O HIS A 46 8.480 2.796 2.519 1.00 0.00 O ATOM 657 CB HIS A 46 11.634 2.126 3.301 1.00 0.00 C ATOM 658 CG HIS A 46 11.623 1.941 1.811 1.00 0.00 C ATOM 659 ND1 HIS A 46 11.586 2.991 0.918 1.00 0.00 N ATOM 660 CD2 HIS A 46 11.656 0.815 1.060 1.00 0.00 C ATOM 661 CE1 HIS A 46 11.594 2.519 -0.312 1.00 0.00 C ATOM 662 NE2 HIS A 46 11.641 1.202 -0.257 1.00 0.00 N ATOM 0 H HIS A 46 8.827 0.738 3.232 1.00 0.00 H new ATOM 0 HA HIS A 46 10.384 2.318 5.024 1.00 0.00 H new ATOM 0 HB2 HIS A 46 12.108 3.080 3.531 1.00 0.00 H new ATOM 0 HB3 HIS A 46 12.254 1.347 3.745 1.00 0.00 H new ATOM 0 HD2 HIS A 46 11.688 -0.200 1.429 1.00 0.00 H new ATOM 0 HE1 HIS A 46 11.567 3.111 -1.215 1.00 0.00 H new ATOM 0 HE2 HIS A 46 11.663 0.574 -1.061 1.00 0.00 H new ATOM 671 N MET A 47 9.492 4.376 3.763 1.00 0.00 N ATOM 672 CA MET A 47 8.711 5.467 3.211 1.00 0.00 C ATOM 673 C MET A 47 9.304 5.889 1.882 1.00 0.00 C ATOM 674 O MET A 47 10.510 6.108 1.770 1.00 0.00 O ATOM 675 CB MET A 47 8.662 6.660 4.171 1.00 0.00 C ATOM 676 CG MET A 47 7.982 6.353 5.492 1.00 0.00 C ATOM 677 SD MET A 47 7.817 7.807 6.547 1.00 0.00 S ATOM 678 CE MET A 47 6.667 8.792 5.587 1.00 0.00 C ATOM 0 H MET A 47 10.159 4.655 4.483 1.00 0.00 H new ATOM 0 HA MET A 47 7.689 5.119 3.063 1.00 0.00 H new ATOM 0 HB2 MET A 47 9.679 7.000 4.366 1.00 0.00 H new ATOM 0 HB3 MET A 47 8.139 7.484 3.686 1.00 0.00 H new ATOM 0 HG2 MET A 47 6.994 5.936 5.299 1.00 0.00 H new ATOM 0 HG3 MET A 47 8.552 5.589 6.020 1.00 0.00 H new ATOM 0 HE1 MET A 47 6.180 9.519 6.237 1.00 0.00 H new ATOM 0 HE2 MET A 47 7.207 9.315 4.798 1.00 0.00 H new ATOM 0 HE3 MET A 47 5.914 8.141 5.142 1.00 0.00 H new ATOM 688 N GLY A 48 8.454 5.995 0.881 1.00 0.00 N ATOM 689 CA GLY A 48 8.915 6.262 -0.459 1.00 0.00 C ATOM 690 C GLY A 48 8.486 5.173 -1.418 1.00 0.00 C ATOM 691 O GLY A 48 8.130 4.072 -0.997 1.00 0.00 O ATOM 0 H GLY A 48 7.443 5.900 0.973 1.00 0.00 H new ATOM 0 HA2 GLY A 48 8.522 7.221 -0.796 1.00 0.00 H new ATOM 0 HA3 GLY A 48 10.002 6.344 -0.462 1.00 0.00 H new ATOM 695 N GLU A 49 8.527 5.476 -2.704 1.00 0.00 N ATOM 696 CA GLU A 49 8.117 4.530 -3.733 1.00 0.00 C ATOM 697 C GLU A 49 9.156 3.418 -3.905 1.00 0.00 C ATOM 698 O GLU A 49 10.355 3.632 -3.712 1.00 0.00 O ATOM 699 CB GLU A 49 7.859 5.252 -5.071 1.00 0.00 C ATOM 700 CG GLU A 49 9.032 6.073 -5.606 1.00 0.00 C ATOM 701 CD GLU A 49 9.287 7.349 -4.822 1.00 0.00 C ATOM 702 OE1 GLU A 49 10.104 7.320 -3.884 1.00 0.00 O ATOM 703 OE2 GLU A 49 8.670 8.386 -5.136 1.00 0.00 O ATOM 0 H GLU A 49 8.842 6.377 -3.065 1.00 0.00 H new ATOM 0 HA GLU A 49 7.183 4.069 -3.411 1.00 0.00 H new ATOM 0 HB2 GLU A 49 7.586 4.508 -5.820 1.00 0.00 H new ATOM 0 HB3 GLU A 49 7.000 5.912 -4.949 1.00 0.00 H new ATOM 0 HG2 GLU A 49 9.933 5.459 -5.588 1.00 0.00 H new ATOM 0 HG3 GLU A 49 8.841 6.329 -6.648 1.00 0.00 H new ATOM 711 N CYS A 50 8.682 2.229 -4.254 1.00 0.00 N ATOM 712 CA CYS A 50 9.540 1.063 -4.422 1.00 0.00 C ATOM 713 C CYS A 50 9.664 0.681 -5.897 1.00 0.00 C ATOM 714 O CYS A 50 8.848 -0.130 -6.379 1.00 0.00 O ATOM 715 CB CYS A 50 8.978 -0.111 -3.617 1.00 0.00 C ATOM 716 SG CYS A 50 10.006 -0.602 -2.196 1.00 0.00 S ATOM 0 H CYS A 50 7.694 2.046 -4.428 1.00 0.00 H new ATOM 0 HA CYS A 50 10.536 1.310 -4.054 1.00 0.00 H new ATOM 0 HB2 CYS A 50 7.983 0.153 -3.258 1.00 0.00 H new ATOM 0 HB3 CYS A 50 8.861 -0.968 -4.280 1.00 0.00 H new