USER MOD reduce.3.24.130724 H: found=0, std=0, add=196, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 197 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 32 TYR OH : rot 180:sc= 0.46 USER MOD Set 1.2: A 34 GLN : amide:sc= 0.502 K(o=0.96,f=-2.6!) USER MOD Single : A 7 GLN : amide:sc= -0.158 X(o=-0.16,f=-0.54) USER MOD Single : A 13 TYR OH : rot -38:sc= 0.983 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot -52:sc= 0.475 USER MOD Single : A 21 SER OG : rot 180:sc= 0.117 USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 THR OG1 : rot 151:sc= 0.955 USER MOD Single : A 26 GLN : amide:sc= -1.7 K(o=-1.7,f=-3.8!) USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 41:sc= 0.955 USER MOD ----------------------------------------------------------------- ATOM 72 N GLY A 6 0.649 0.258 -7.373 1.00 0.00 N ATOM 73 CA GLY A 6 1.644 1.090 -6.681 1.00 0.00 C ATOM 74 C GLY A 6 1.537 1.114 -5.143 1.00 0.00 C ATOM 75 O GLY A 6 2.321 0.480 -4.438 1.00 0.00 O ATOM 0 HA2 GLY A 6 2.639 0.737 -6.953 1.00 0.00 H new ATOM 0 HA3 GLY A 6 1.557 2.112 -7.050 1.00 0.00 H new ATOM 79 N GLN A 7 0.592 1.882 -4.589 1.00 0.00 N ATOM 80 CA GLN A 7 0.360 1.966 -3.137 1.00 0.00 C ATOM 81 C GLN A 7 -0.243 0.658 -2.545 1.00 0.00 C ATOM 82 O GLN A 7 -1.087 0.030 -3.175 1.00 0.00 O ATOM 83 CB GLN A 7 -0.484 3.223 -2.852 1.00 0.00 C ATOM 84 CG GLN A 7 -0.627 3.510 -1.343 1.00 0.00 C ATOM 85 CD GLN A 7 -1.338 4.819 -1.008 1.00 0.00 C ATOM 86 OE1 GLN A 7 -1.915 5.489 -1.845 1.00 0.00 O ATOM 87 NE2 GLN A 7 -1.306 5.230 0.246 1.00 0.00 N ATOM 0 H GLN A 7 -0.039 2.468 -5.136 1.00 0.00 H new ATOM 0 HA GLN A 7 1.315 2.066 -2.620 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -0.025 4.083 -3.340 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -1.474 3.099 -3.290 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -1.172 2.687 -0.880 1.00 0.00 H new ATOM 0 HG3 GLN A 7 0.366 3.526 -0.894 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -0.825 4.674 0.953 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -1.763 6.104 0.508 1.00 0.00 H new ATOM 96 N CYS A 8 0.195 0.245 -1.346 1.00 0.00 N ATOM 97 CA CYS A 8 -0.373 -0.887 -0.587 1.00 0.00 C ATOM 98 C CYS A 8 -1.579 -0.462 0.294 1.00 0.00 C ATOM 99 O CYS A 8 -2.657 -1.048 0.243 1.00 0.00 O ATOM 100 CB CYS A 8 0.735 -1.535 0.266 1.00 0.00 C ATOM 101 SG CYS A 8 0.159 -2.889 1.330 1.00 0.00 S ATOM 0 H CYS A 8 0.972 0.697 -0.863 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.757 -1.616 -1.300 1.00 0.00 H new ATOM 0 HB2 CYS A 8 1.513 -1.914 -0.396 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.194 -0.768 0.890 1.00 0.00 H new ATOM 106 N GLY A 9 -1.361 0.554 1.139 1.00 0.00 N ATOM 107 CA GLY A 9 -2.288 0.997 2.194 1.00 0.00 C ATOM 108 C GLY A 9 -1.572 1.838 3.266 1.00 0.00 C ATOM 109 O GLY A 9 -1.022 1.298 4.223 1.00 0.00 O ATOM 0 H GLY A 9 -0.507 1.110 1.108 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -3.092 1.583 1.749 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -2.749 0.127 2.662 1.00 0.00 H new ATOM 113 N GLY A 10 -1.501 3.163 3.084 1.00 0.00 N ATOM 114 CA GLY A 10 -0.757 4.055 3.989 1.00 0.00 C ATOM 115 C GLY A 10 -1.426 4.318 5.353 1.00 0.00 C ATOM 116 O GLY A 10 -2.650 4.284 5.473 1.00 0.00 O ATOM 0 H GLY A 10 -1.955 3.647 2.309 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.230 3.627 4.164 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.606 5.011 3.487 1.00 0.00 H new ATOM 120 N ILE A 11 -0.641 4.644 6.392 1.00 0.00 N ATOM 121 CA ILE A 11 -1.176 5.131 7.679 1.00 0.00 C ATOM 122 C ILE A 11 -2.132 6.331 7.453 1.00 0.00 C ATOM 123 O ILE A 11 -1.773 7.303 6.793 1.00 0.00 O ATOM 124 CB ILE A 11 -0.026 5.472 8.658 1.00 0.00 C ATOM 125 CG1 ILE A 11 0.837 4.222 8.945 1.00 0.00 C ATOM 126 CG2 ILE A 11 -0.566 6.063 9.974 1.00 0.00 C ATOM 127 CD1 ILE A 11 2.024 4.505 9.877 1.00 0.00 C ATOM 0 H ILE A 11 0.377 4.579 6.367 1.00 0.00 H new ATOM 0 HA ILE A 11 -1.761 4.336 8.140 1.00 0.00 H new ATOM 0 HB ILE A 11 0.600 6.227 8.181 1.00 0.00 H new ATOM 0 HG12 ILE A 11 0.210 3.450 9.391 1.00 0.00 H new ATOM 0 HG13 ILE A 11 1.211 3.823 8.002 1.00 0.00 H new ATOM 0 HG21 ILE A 11 0.267 6.291 10.639 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -1.122 6.976 9.762 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -1.226 5.340 10.454 1.00 0.00 H new ATOM 0 HD11 ILE A 11 2.588 3.586 10.037 1.00 0.00 H new ATOM 0 HD12 ILE A 11 2.672 5.254 9.423 1.00 0.00 H new ATOM 0 HD13 ILE A 11 1.655 4.876 10.833 1.00 0.00 H new ATOM 139 N GLY A 12 -3.378 6.239 7.931 1.00 0.00 N ATOM 140 CA GLY A 12 -4.472 7.146 7.549 1.00 0.00 C ATOM 141 C GLY A 12 -5.287 6.639 6.340 1.00 0.00 C ATOM 142 O GLY A 12 -6.481 6.373 6.472 1.00 0.00 O ATOM 0 H GLY A 12 -3.661 5.525 8.602 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -5.140 7.278 8.400 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -4.058 8.126 7.314 1.00 0.00 H new ATOM 146 N TYR A 13 -4.660 6.431 5.173 1.00 0.00 N ATOM 147 CA TYR A 13 -5.295 5.786 4.001 1.00 0.00 C ATOM 148 C TYR A 13 -5.462 4.249 4.170 1.00 0.00 C ATOM 149 O TYR A 13 -5.032 3.446 3.339 1.00 0.00 O ATOM 150 CB TYR A 13 -4.565 6.202 2.706 1.00 0.00 C ATOM 151 CG TYR A 13 -5.278 5.971 1.364 1.00 0.00 C ATOM 152 CD1 TYR A 13 -6.471 5.208 1.248 1.00 0.00 C ATOM 153 CD2 TYR A 13 -4.739 6.572 0.204 1.00 0.00 C ATOM 154 CE1 TYR A 13 -7.077 5.012 -0.016 1.00 0.00 C ATOM 155 CE2 TYR A 13 -5.368 6.407 -1.047 1.00 0.00 C ATOM 156 CZ TYR A 13 -6.539 5.635 -1.158 1.00 0.00 C ATOM 157 OH TYR A 13 -7.151 5.485 -2.364 1.00 0.00 O ATOM 0 H TYR A 13 -3.691 6.705 5.009 1.00 0.00 H new ATOM 0 HA TYR A 13 -6.319 6.151 3.922 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.333 7.264 2.781 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.614 5.670 2.674 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -6.918 4.775 2.130 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -3.838 7.163 0.276 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -7.952 4.385 -0.104 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -4.949 6.876 -1.925 1.00 0.00 H new ATOM 0 HH TYR A 13 -7.486 4.568 -2.449 1.00 0.00 H new ATOM 167 N SER A 14 -6.181 3.853 5.225 1.00 0.00 N ATOM 168 CA SER A 14 -6.643 2.486 5.494 1.00 0.00 C ATOM 169 C SER A 14 -7.970 2.201 4.753 1.00 0.00 C ATOM 170 O SER A 14 -9.054 2.232 5.333 1.00 0.00 O ATOM 171 CB SER A 14 -6.773 2.301 7.014 1.00 0.00 C ATOM 172 OG SER A 14 -7.047 0.940 7.303 1.00 0.00 O ATOM 0 H SER A 14 -6.471 4.509 5.951 1.00 0.00 H new ATOM 0 HA SER A 14 -5.919 1.764 5.117 1.00 0.00 H new ATOM 0 HB2 SER A 14 -5.852 2.611 7.509 1.00 0.00 H new ATOM 0 HB3 SER A 14 -7.571 2.934 7.401 1.00 0.00 H new ATOM 0 HG SER A 14 -7.128 0.821 8.272 1.00 0.00 H new ATOM 178 N GLY A 15 -7.893 2.007 3.430 1.00 0.00 N ATOM 179 CA GLY A 15 -9.067 1.866 2.554 1.00 0.00 C ATOM 180 C GLY A 15 -8.737 1.494 1.090 1.00 0.00 C ATOM 181 O GLY A 15 -7.700 0.882 0.835 1.00 0.00 O ATOM 0 H GLY A 15 -7.006 1.943 2.931 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -9.724 1.102 2.970 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -9.623 2.803 2.560 1.00 0.00 H new ATOM 185 N PRO A 16 -9.615 1.831 0.120 1.00 0.00 N ATOM 186 CA PRO A 16 -9.460 1.508 -1.305 1.00 0.00 C ATOM 187 C PRO A 16 -8.170 2.000 -2.010 1.00 0.00 C ATOM 188 O PRO A 16 -8.208 2.905 -2.841 1.00 0.00 O ATOM 189 CB PRO A 16 -10.731 2.052 -1.977 1.00 0.00 C ATOM 190 CG PRO A 16 -11.774 1.929 -0.869 1.00 0.00 C ATOM 191 CD PRO A 16 -10.967 2.326 0.366 1.00 0.00 C ATOM 0 HA PRO A 16 -9.339 0.429 -1.399 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -10.606 3.085 -2.303 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -11.005 1.470 -2.857 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -12.624 2.592 -1.032 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -12.170 0.916 -0.791 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -10.970 3.407 0.507 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -11.389 1.885 1.269 1.00 0.00 H new ATOM 199 N THR A 17 -7.032 1.358 -1.741 1.00 0.00 N ATOM 200 CA THR A 17 -5.835 1.359 -2.607 1.00 0.00 C ATOM 201 C THR A 17 -5.099 0.004 -2.604 1.00 0.00 C ATOM 202 O THR A 17 -3.881 -0.072 -2.484 1.00 0.00 O ATOM 203 CB THR A 17 -4.903 2.550 -2.323 1.00 0.00 C ATOM 204 OG1 THR A 17 -3.804 2.509 -3.206 1.00 0.00 O ATOM 205 CG2 THR A 17 -4.365 2.600 -0.890 1.00 0.00 C ATOM 0 H THR A 17 -6.906 0.805 -0.893 1.00 0.00 H new ATOM 0 HA THR A 17 -6.195 1.498 -3.626 1.00 0.00 H new ATOM 0 HB THR A 17 -5.511 3.443 -2.468 1.00 0.00 H new ATOM 0 HG1 THR A 17 -3.387 1.623 -3.169 1.00 0.00 H new ATOM 0 HG21 THR A 17 -3.717 3.469 -0.775 1.00 0.00 H new ATOM 0 HG22 THR A 17 -5.198 2.673 -0.191 1.00 0.00 H new ATOM 0 HG23 THR A 17 -3.796 1.693 -0.683 1.00 0.00 H new ATOM 213 N VAL A 18 -5.852 -1.091 -2.745 1.00 0.00 N ATOM 214 CA VAL A 18 -5.328 -2.463 -2.671 1.00 0.00 C ATOM 215 C VAL A 18 -4.745 -2.957 -4.014 1.00 0.00 C ATOM 216 O VAL A 18 -5.438 -2.977 -5.030 1.00 0.00 O ATOM 217 CB VAL A 18 -6.405 -3.411 -2.099 1.00 0.00 C ATOM 218 CG1 VAL A 18 -7.620 -3.594 -3.024 1.00 0.00 C ATOM 219 CG2 VAL A 18 -5.802 -4.783 -1.751 1.00 0.00 C ATOM 0 H VAL A 18 -6.857 -1.051 -2.916 1.00 0.00 H new ATOM 0 HA VAL A 18 -4.482 -2.462 -1.984 1.00 0.00 H new ATOM 0 HB VAL A 18 -6.769 -2.928 -1.192 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -8.334 -4.272 -2.557 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -8.095 -2.628 -3.195 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -7.293 -4.011 -3.976 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -6.581 -5.432 -1.350 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -5.381 -5.234 -2.650 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -5.016 -4.657 -1.006 1.00 0.00 H new ATOM 229 N CYS A 19 -3.479 -3.386 -4.012 1.00 0.00 N ATOM 230 CA CYS A 19 -2.725 -3.864 -5.180 1.00 0.00 C ATOM 231 C CYS A 19 -3.054 -5.318 -5.634 1.00 0.00 C ATOM 232 O CYS A 19 -4.216 -5.732 -5.653 1.00 0.00 O ATOM 233 CB CYS A 19 -1.235 -3.626 -4.881 1.00 0.00 C ATOM 234 SG CYS A 19 -0.563 -4.640 -3.536 1.00 0.00 S ATOM 0 H CYS A 19 -2.924 -3.411 -3.157 1.00 0.00 H new ATOM 0 HA CYS A 19 -3.033 -3.294 -6.057 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -0.661 -3.821 -5.787 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -1.091 -2.575 -4.632 1.00 0.00 H new ATOM 239 N ALA A 20 -2.061 -6.096 -6.076 1.00 0.00 N ATOM 240 CA ALA A 20 -2.210 -7.478 -6.561 1.00 0.00 C ATOM 241 C ALA A 20 -2.305 -8.546 -5.437 1.00 0.00 C ATOM 242 O ALA A 20 -2.446 -8.227 -4.258 1.00 0.00 O ATOM 243 CB ALA A 20 -1.051 -7.736 -7.539 1.00 0.00 C ATOM 0 H ALA A 20 -1.094 -5.772 -6.108 1.00 0.00 H new ATOM 0 HA ALA A 20 -3.171 -7.579 -7.066 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -1.121 -8.753 -7.926 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -1.109 -7.028 -8.366 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -0.101 -7.610 -7.019 1.00 0.00 H new ATOM 249 N SER A 21 -2.254 -9.835 -5.804 1.00 0.00 N ATOM 250 CA SER A 21 -1.970 -10.928 -4.852 1.00 0.00 C ATOM 251 C SER A 21 -0.468 -11.004 -4.467 1.00 0.00 C ATOM 252 O SER A 21 0.338 -10.192 -4.914 1.00 0.00 O ATOM 253 CB SER A 21 -2.497 -12.259 -5.413 1.00 0.00 C ATOM 254 OG SER A 21 -2.393 -13.269 -4.419 1.00 0.00 O ATOM 0 H SER A 21 -2.407 -10.152 -6.762 1.00 0.00 H new ATOM 0 HA SER A 21 -2.498 -10.715 -3.923 1.00 0.00 H new ATOM 0 HB2 SER A 21 -3.535 -12.148 -5.726 1.00 0.00 H new ATOM 0 HB3 SER A 21 -1.926 -12.544 -6.297 1.00 0.00 H new ATOM 0 HG SER A 21 -2.731 -14.116 -4.777 1.00 0.00 H new ATOM 260 N GLY A 22 -0.091 -11.967 -3.620 1.00 0.00 N ATOM 261 CA GLY A 22 1.257 -12.108 -3.042 1.00 0.00 C ATOM 262 C GLY A 22 1.382 -11.524 -1.619 1.00 0.00 C ATOM 263 O GLY A 22 1.880 -12.185 -0.713 1.00 0.00 O ATOM 0 H GLY A 22 -0.733 -12.695 -3.305 1.00 0.00 H new ATOM 0 HA2 GLY A 22 1.524 -13.164 -3.017 1.00 0.00 H new ATOM 0 HA3 GLY A 22 1.977 -11.613 -3.694 1.00 0.00 H new ATOM 267 N THR A 23 0.903 -10.291 -1.422 1.00 0.00 N ATOM 268 CA THR A 23 0.727 -9.641 -0.102 1.00 0.00 C ATOM 269 C THR A 23 2.047 -9.130 0.529 1.00 0.00 C ATOM 270 O THR A 23 2.261 -9.244 1.733 1.00 0.00 O ATOM 271 CB THR A 23 -0.091 -10.526 0.879 1.00 0.00 C ATOM 272 OG1 THR A 23 -1.183 -11.146 0.221 1.00 0.00 O ATOM 273 CG2 THR A 23 -0.730 -9.725 2.024 1.00 0.00 C ATOM 0 H THR A 23 0.616 -9.692 -2.196 1.00 0.00 H new ATOM 0 HA THR A 23 0.140 -8.744 -0.297 1.00 0.00 H new ATOM 0 HB THR A 23 0.634 -11.244 1.264 1.00 0.00 H new ATOM 0 HG1 THR A 23 -1.680 -11.698 0.861 1.00 0.00 H new ATOM 0 HG21 THR A 23 -1.287 -10.400 2.674 1.00 0.00 H new ATOM 0 HG22 THR A 23 0.051 -9.228 2.600 1.00 0.00 H new ATOM 0 HG23 THR A 23 -1.407 -8.977 1.611 1.00 0.00 H new ATOM 281 N THR A 24 2.919 -8.512 -0.276 1.00 0.00 N ATOM 282 CA THR A 24 4.037 -7.656 0.182 1.00 0.00 C ATOM 283 C THR A 24 3.612 -6.172 0.304 1.00 0.00 C ATOM 284 O THR A 24 2.576 -5.762 -0.228 1.00 0.00 O ATOM 285 CB THR A 24 5.262 -7.801 -0.734 1.00 0.00 C ATOM 286 OG1 THR A 24 4.946 -7.419 -2.052 1.00 0.00 O ATOM 287 CG2 THR A 24 5.794 -9.235 -0.780 1.00 0.00 C ATOM 0 H THR A 24 2.872 -8.591 -1.292 1.00 0.00 H new ATOM 0 HA THR A 24 4.317 -8.000 1.178 1.00 0.00 H new ATOM 0 HB THR A 24 6.029 -7.151 -0.313 1.00 0.00 H new ATOM 0 HG1 THR A 24 5.748 -7.068 -2.492 1.00 0.00 H new ATOM 0 HG21 THR A 24 6.659 -9.281 -1.441 1.00 0.00 H new ATOM 0 HG22 THR A 24 6.087 -9.547 0.223 1.00 0.00 H new ATOM 0 HG23 THR A 24 5.016 -9.900 -1.154 1.00 0.00 H new ATOM 295 N CYS A 25 4.339 -5.382 1.109 1.00 0.00 N ATOM 296 CA CYS A 25 3.847 -4.101 1.649 1.00 0.00 C ATOM 297 C CYS A 25 4.954 -3.269 2.364 1.00 0.00 C ATOM 298 O CYS A 25 5.074 -3.268 3.589 1.00 0.00 O ATOM 299 CB CYS A 25 2.640 -4.408 2.562 1.00 0.00 C ATOM 300 SG CYS A 25 1.560 -3.020 2.963 1.00 0.00 S ATOM 0 H CYS A 25 5.287 -5.612 1.406 1.00 0.00 H new ATOM 0 HA CYS A 25 3.531 -3.459 0.826 1.00 0.00 H new ATOM 0 HB2 CYS A 25 2.039 -5.181 2.084 1.00 0.00 H new ATOM 0 HB3 CYS A 25 3.016 -4.828 3.495 1.00 0.00 H new ATOM 305 N GLN A 26 5.776 -2.553 1.593 1.00 0.00 N ATOM 306 CA GLN A 26 6.971 -1.792 2.009 1.00 0.00 C ATOM 307 C GLN A 26 6.652 -0.318 2.407 1.00 0.00 C ATOM 308 O GLN A 26 5.570 0.189 2.124 1.00 0.00 O ATOM 309 CB GLN A 26 8.040 -1.995 0.896 1.00 0.00 C ATOM 310 CG GLN A 26 8.833 -0.785 0.356 1.00 0.00 C ATOM 311 CD GLN A 26 9.840 -0.155 1.311 1.00 0.00 C ATOM 312 OE1 GLN A 26 10.041 1.045 1.327 1.00 0.00 O ATOM 313 NE2 GLN A 26 10.487 -0.922 2.163 1.00 0.00 N ATOM 0 H GLN A 26 5.618 -2.481 0.588 1.00 0.00 H new ATOM 0 HA GLN A 26 7.384 -2.169 2.945 1.00 0.00 H new ATOM 0 HB2 GLN A 26 8.766 -2.716 1.271 1.00 0.00 H new ATOM 0 HB3 GLN A 26 7.539 -2.459 0.047 1.00 0.00 H new ATOM 0 HG2 GLN A 26 9.364 -1.098 -0.543 1.00 0.00 H new ATOM 0 HG3 GLN A 26 8.121 -0.017 0.054 1.00 0.00 H new ATOM 0 HE21 GLN A 26 10.330 -1.930 2.163 1.00 0.00 H new ATOM 0 HE22 GLN A 26 11.145 -0.508 2.823 1.00 0.00 H new ATOM 322 N VAL A 27 7.556 0.388 3.108 1.00 0.00 N ATOM 323 CA VAL A 27 7.348 1.751 3.657 1.00 0.00 C ATOM 324 C VAL A 27 8.437 2.786 3.261 1.00 0.00 C ATOM 325 O VAL A 27 9.482 2.881 3.898 1.00 0.00 O ATOM 326 CB VAL A 27 7.109 1.667 5.186 1.00 0.00 C ATOM 327 CG1 VAL A 27 8.180 0.872 5.957 1.00 0.00 C ATOM 328 CG2 VAL A 27 6.936 3.054 5.828 1.00 0.00 C ATOM 0 H VAL A 27 8.483 0.019 3.318 1.00 0.00 H new ATOM 0 HA VAL A 27 6.451 2.151 3.185 1.00 0.00 H new ATOM 0 HB VAL A 27 6.176 1.110 5.273 1.00 0.00 H new ATOM 0 HG11 VAL A 27 7.934 0.865 7.019 1.00 0.00 H new ATOM 0 HG12 VAL A 27 8.211 -0.152 5.585 1.00 0.00 H new ATOM 0 HG13 VAL A 27 9.154 1.340 5.814 1.00 0.00 H new ATOM 0 HG21 VAL A 27 6.771 2.941 6.900 1.00 0.00 H new ATOM 0 HG22 VAL A 27 7.835 3.648 5.660 1.00 0.00 H new ATOM 0 HG23 VAL A 27 6.079 3.558 5.380 1.00 0.00 H new ATOM 338 N LEU A 28 8.159 3.635 2.258 1.00 0.00 N ATOM 339 CA LEU A 28 9.034 4.754 1.848 1.00 0.00 C ATOM 340 C LEU A 28 9.099 5.872 2.922 1.00 0.00 C ATOM 341 O LEU A 28 10.157 6.399 3.257 1.00 0.00 O ATOM 342 CB LEU A 28 8.557 5.346 0.501 1.00 0.00 C ATOM 343 CG LEU A 28 8.891 4.495 -0.738 1.00 0.00 C ATOM 344 CD1 LEU A 28 8.092 3.187 -0.782 1.00 0.00 C ATOM 345 CD2 LEU A 28 8.595 5.301 -2.011 1.00 0.00 C ATOM 0 H LEU A 28 7.309 3.565 1.699 1.00 0.00 H new ATOM 0 HA LEU A 28 10.039 4.348 1.733 1.00 0.00 H new ATOM 0 HB2 LEU A 28 7.477 5.488 0.546 1.00 0.00 H new ATOM 0 HB3 LEU A 28 9.003 6.333 0.377 1.00 0.00 H new ATOM 0 HG LEU A 28 9.949 4.240 -0.678 1.00 0.00 H new ATOM 0 HD11 LEU A 28 8.364 2.624 -1.675 1.00 0.00 H new ATOM 0 HD12 LEU A 28 8.317 2.593 0.104 1.00 0.00 H new ATOM 0 HD13 LEU A 28 7.026 3.413 -0.807 1.00 0.00 H new ATOM 0 HD21 LEU A 28 8.832 4.697 -2.887 1.00 0.00 H new ATOM 0 HD22 LEU A 28 7.540 5.573 -2.032 1.00 0.00 H new ATOM 0 HD23 LEU A 28 9.203 6.206 -2.018 1.00 0.00 H new ATOM 357 N ASN A 29 7.934 6.242 3.460 1.00 0.00 N ATOM 358 CA ASN A 29 7.741 7.047 4.673 1.00 0.00 C ATOM 359 C ASN A 29 6.424 6.615 5.372 1.00 0.00 C ATOM 360 O ASN A 29 5.528 6.117 4.687 1.00 0.00 O ATOM 361 CB ASN A 29 7.811 8.544 4.314 1.00 0.00 C ATOM 362 CG ASN A 29 6.671 8.983 3.402 1.00 0.00 C ATOM 363 OD1 ASN A 29 5.610 9.375 3.864 1.00 0.00 O ATOM 364 ND2 ASN A 29 6.850 8.921 2.097 1.00 0.00 N ATOM 0 H ASN A 29 7.046 5.972 3.037 1.00 0.00 H new ATOM 0 HA ASN A 29 8.539 6.875 5.396 1.00 0.00 H new ATOM 0 HB2 ASN A 29 7.787 9.135 5.230 1.00 0.00 H new ATOM 0 HB3 ASN A 29 8.763 8.752 3.825 1.00 0.00 H new ATOM 0 HD21 ASN A 29 6.100 9.201 1.465 1.00 0.00 H new ATOM 0 HD22 ASN A 29 7.739 8.593 1.719 1.00 0.00 H new ATOM 371 N PRO A 30 6.284 6.743 6.706 1.00 0.00 N ATOM 372 CA PRO A 30 5.194 6.115 7.470 1.00 0.00 C ATOM 373 C PRO A 30 3.769 6.309 6.894 1.00 0.00 C ATOM 374 O PRO A 30 2.975 5.372 6.857 1.00 0.00 O ATOM 375 CB PRO A 30 5.368 6.585 8.927 1.00 0.00 C ATOM 376 CG PRO A 30 6.421 7.696 8.870 1.00 0.00 C ATOM 377 CD PRO A 30 7.227 7.386 7.611 1.00 0.00 C ATOM 0 HA PRO A 30 5.278 5.030 7.401 1.00 0.00 H new ATOM 0 HB2 PRO A 30 4.428 6.955 9.336 1.00 0.00 H new ATOM 0 HB3 PRO A 30 5.694 5.766 9.568 1.00 0.00 H new ATOM 0 HG2 PRO A 30 5.958 8.681 8.813 1.00 0.00 H new ATOM 0 HG3 PRO A 30 7.053 7.691 9.758 1.00 0.00 H new ATOM 0 HD2 PRO A 30 7.638 8.295 7.172 1.00 0.00 H new ATOM 0 HD3 PRO A 30 8.069 6.731 7.833 1.00 0.00 H new ATOM 385 N TYR A 31 3.445 7.504 6.395 1.00 0.00 N ATOM 386 CA TYR A 31 2.139 7.824 5.792 1.00 0.00 C ATOM 387 C TYR A 31 1.923 7.307 4.341 1.00 0.00 C ATOM 388 O TYR A 31 0.817 7.409 3.814 1.00 0.00 O ATOM 389 CB TYR A 31 1.885 9.333 5.972 1.00 0.00 C ATOM 390 CG TYR A 31 1.918 9.774 7.435 1.00 0.00 C ATOM 391 CD1 TYR A 31 0.807 9.514 8.273 1.00 0.00 C ATOM 392 CD2 TYR A 31 3.124 10.244 8.008 1.00 0.00 C ATOM 393 CE1 TYR A 31 0.913 9.695 9.670 1.00 0.00 C ATOM 394 CE2 TYR A 31 3.228 10.407 9.406 1.00 0.00 C ATOM 395 CZ TYR A 31 2.131 10.114 10.235 1.00 0.00 C ATOM 396 OH TYR A 31 2.252 10.228 11.582 1.00 0.00 O ATOM 0 H TYR A 31 4.091 8.294 6.396 1.00 0.00 H new ATOM 0 HA TYR A 31 1.374 7.260 6.326 1.00 0.00 H new ATOM 0 HB2 TYR A 31 2.636 9.891 5.413 1.00 0.00 H new ATOM 0 HB3 TYR A 31 0.915 9.586 5.544 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -0.124 9.176 7.843 1.00 0.00 H new ATOM 0 HD2 TYR A 31 3.966 10.478 7.374 1.00 0.00 H new ATOM 0 HE1 TYR A 31 0.058 9.512 10.304 1.00 0.00 H new ATOM 0 HE2 TYR A 31 4.153 10.758 9.840 1.00 0.00 H new ATOM 0 HH TYR A 31 3.158 10.527 11.805 1.00 0.00 H new ATOM 406 N TYR A 32 2.933 6.692 3.706 1.00 0.00 N ATOM 407 CA TYR A 32 2.849 6.079 2.372 1.00 0.00 C ATOM 408 C TYR A 32 3.507 4.669 2.287 1.00 0.00 C ATOM 409 O TYR A 32 4.666 4.523 1.895 1.00 0.00 O ATOM 410 CB TYR A 32 3.411 7.060 1.315 1.00 0.00 C ATOM 411 CG TYR A 32 2.930 6.851 -0.121 1.00 0.00 C ATOM 412 CD1 TYR A 32 2.461 5.580 -0.539 1.00 0.00 C ATOM 413 CD2 TYR A 32 3.290 7.798 -1.109 1.00 0.00 C ATOM 414 CE1 TYR A 32 2.639 5.168 -1.876 1.00 0.00 C ATOM 415 CE2 TYR A 32 3.450 7.384 -2.451 1.00 0.00 C ATOM 416 CZ TYR A 32 3.249 6.037 -2.794 1.00 0.00 C ATOM 417 OH TYR A 32 3.655 5.561 -3.999 1.00 0.00 O ATOM 0 H TYR A 32 3.861 6.605 4.121 1.00 0.00 H new ATOM 0 HA TYR A 32 1.796 5.897 2.160 1.00 0.00 H new ATOM 0 HB2 TYR A 32 3.154 8.075 1.618 1.00 0.00 H new ATOM 0 HB3 TYR A 32 4.499 6.990 1.326 1.00 0.00 H new ATOM 0 HD1 TYR A 32 1.968 4.928 0.166 1.00 0.00 H new ATOM 0 HD2 TYR A 32 3.442 8.833 -0.839 1.00 0.00 H new ATOM 0 HE1 TYR A 32 2.308 4.190 -2.192 1.00 0.00 H new ATOM 0 HE2 TYR A 32 3.726 8.101 -3.210 1.00 0.00 H new ATOM 0 HH TYR A 32 4.057 6.288 -4.519 1.00 0.00 H new ATOM 427 N SER A 33 2.740 3.607 2.580 1.00 0.00 N ATOM 428 CA SER A 33 3.155 2.216 2.307 1.00 0.00 C ATOM 429 C SER A 33 2.875 1.766 0.849 1.00 0.00 C ATOM 430 O SER A 33 1.764 1.932 0.336 1.00 0.00 O ATOM 431 CB SER A 33 2.552 1.248 3.334 1.00 0.00 C ATOM 432 OG SER A 33 2.889 -0.082 2.985 1.00 0.00 O ATOM 0 H SER A 33 1.819 3.684 3.011 1.00 0.00 H new ATOM 0 HA SER A 33 4.239 2.189 2.416 1.00 0.00 H new ATOM 0 HB2 SER A 33 2.927 1.479 4.331 1.00 0.00 H new ATOM 0 HB3 SER A 33 1.469 1.363 3.366 1.00 0.00 H new ATOM 0 HG SER A 33 3.820 -0.114 2.679 1.00 0.00 H new ATOM 438 N GLN A 34 3.894 1.225 0.176 1.00 0.00 N ATOM 439 CA GLN A 34 3.961 0.872 -1.251 1.00 0.00 C ATOM 440 C GLN A 34 4.136 -0.654 -1.474 1.00 0.00 C ATOM 441 O GLN A 34 4.899 -1.314 -0.774 1.00 0.00 O ATOM 442 CB GLN A 34 5.097 1.704 -1.874 1.00 0.00 C ATOM 443 CG GLN A 34 5.089 1.725 -3.414 1.00 0.00 C ATOM 444 CD GLN A 34 6.252 2.535 -3.984 1.00 0.00 C ATOM 445 OE1 GLN A 34 7.323 2.025 -4.261 1.00 0.00 O ATOM 446 NE2 GLN A 34 6.091 3.828 -4.186 1.00 0.00 N ATOM 0 H GLN A 34 4.768 1.003 0.652 1.00 0.00 H new ATOM 0 HA GLN A 34 3.019 1.110 -1.744 1.00 0.00 H new ATOM 0 HB2 GLN A 34 5.026 2.728 -1.507 1.00 0.00 H new ATOM 0 HB3 GLN A 34 6.053 1.308 -1.532 1.00 0.00 H new ATOM 0 HG2 GLN A 34 5.141 0.703 -3.790 1.00 0.00 H new ATOM 0 HG3 GLN A 34 4.147 2.147 -3.765 1.00 0.00 H new ATOM 0 HE21 GLN A 34 5.201 4.273 -3.960 1.00 0.00 H new ATOM 0 HE22 GLN A 34 6.856 4.384 -4.568 1.00 0.00 H new ATOM 455 N CYS A 35 3.403 -1.218 -2.436 1.00 0.00 N ATOM 456 CA CYS A 35 3.310 -2.662 -2.701 1.00 0.00 C ATOM 457 C CYS A 35 4.559 -3.261 -3.402 1.00 0.00 C ATOM 458 O CYS A 35 4.493 -3.694 -4.550 1.00 0.00 O ATOM 459 CB CYS A 35 1.997 -2.882 -3.466 1.00 0.00 C ATOM 460 SG CYS A 35 1.560 -4.595 -3.837 1.00 0.00 S ATOM 0 H CYS A 35 2.835 -0.664 -3.078 1.00 0.00 H new ATOM 0 HA CYS A 35 3.295 -3.214 -1.761 1.00 0.00 H new ATOM 0 HB2 CYS A 35 1.186 -2.441 -2.887 1.00 0.00 H new ATOM 0 HB3 CYS A 35 2.053 -2.333 -4.406 1.00 0.00 H new ATOM 465 N LEU A 36 5.689 -3.258 -2.687 1.00 0.00 N ATOM 466 CA LEU A 36 6.905 -4.032 -2.975 1.00 0.00 C ATOM 467 C LEU A 36 7.115 -5.121 -1.892 1.00 0.00 C ATOM 468 O LEU A 36 6.973 -4.808 -0.687 1.00 0.00 O ATOM 469 CB LEU A 36 8.135 -3.102 -3.068 1.00 0.00 C ATOM 470 CG LEU A 36 8.246 -2.248 -4.350 1.00 0.00 C ATOM 471 CD1 LEU A 36 7.187 -1.139 -4.416 1.00 0.00 C ATOM 472 CD2 LEU A 36 9.631 -1.584 -4.416 1.00 0.00 C ATOM 473 OXT LEU A 36 7.381 -6.284 -2.286 1.00 0.00 O ATOM 0 H LEU A 36 5.787 -2.686 -1.848 1.00 0.00 H new ATOM 0 HA LEU A 36 6.784 -4.525 -3.940 1.00 0.00 H new ATOM 0 HB2 LEU A 36 8.124 -2.431 -2.209 1.00 0.00 H new ATOM 0 HB3 LEU A 36 9.034 -3.713 -2.984 1.00 0.00 H new ATOM 0 HG LEU A 36 8.089 -2.926 -5.189 1.00 0.00 H new ATOM 0 HD11 LEU A 36 7.312 -0.571 -5.338 1.00 0.00 H new ATOM 0 HD12 LEU A 36 6.192 -1.584 -4.397 1.00 0.00 H new ATOM 0 HD13 LEU A 36 7.303 -0.473 -3.561 1.00 0.00 H new ATOM 0 HD21 LEU A 36 9.704 -0.983 -5.322 1.00 0.00 H new ATOM 0 HD22 LEU A 36 9.770 -0.944 -3.544 1.00 0.00 H new ATOM 0 HD23 LEU A 36 10.403 -2.353 -4.428 1.00 0.00 H new