USER MOD reduce.3.24.130724 H: found=0, std=0, add=236, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 238 hydrogens (2 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 7 LYS NZ :NH3+ -105:sc= 1.36 (180deg=0.254) USER MOD Set 1.2: A 10 TYR OH : rot 180:sc= -0.122 USER MOD Set 1.3: A 21 ASN : amide:sc= -0.305 K(o=0.93,f=-1.7) USER MOD Set 2.1: A 2 SER OG : rot 6:sc= 0.425 USER MOD Set 2.2: A 27 LYS NZ :NH3+ 147:sc= -1.69! (180deg=-3.14!) USER MOD Set 3.1: A 1 VAL N :NH3+ 174:sc= -0.239 (180deg=-0.234) USER MOD Set 3.2: A 28 SER OG : rot -6:sc= 0.578 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= -0.342 USER MOD Single : A 15 LYS NZ :NH3+ -142:sc= 0.244 (180deg=-0.68) USER MOD Single : A 16 GLN : amide:sc= -2.29 K(o=-2.3,f=-3.1!) USER MOD Single : A 17 THR OG1 : rot 130:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ -142:sc= -2.83 (180deg=-4.51!) USER MOD Single : A 26 ASN : amide:sc= -0.426 K(o=-0.43,f=-3.8!) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 1.231 -0.258 -0.723 1.00 1.00 N ATOM 2 CA VAL A 1 2.522 0.360 -1.122 1.00 1.00 C ATOM 3 C VAL A 1 3.551 -0.743 -1.373 1.00 1.00 C ATOM 4 O VAL A 1 4.533 -0.891 -0.670 1.00 1.00 O ATOM 5 CB VAL A 1 2.957 1.354 0.015 1.00 1.00 C ATOM 6 CG1 VAL A 1 3.154 0.654 1.382 1.00 1.00 C ATOM 7 CG2 VAL A 1 4.245 2.116 -0.364 1.00 1.00 C ATOM 0 H1 VAL A 1 0.558 0.488 -0.453 1.00 1.00 H new ATOM 0 H2 VAL A 1 0.845 -0.801 -1.521 1.00 1.00 H new ATOM 0 H3 VAL A 1 1.386 -0.894 0.085 1.00 1.00 H new ATOM 0 HA VAL A 1 2.431 0.925 -2.049 1.00 1.00 H new ATOM 0 HB VAL A 1 2.136 2.063 0.118 1.00 1.00 H new ATOM 0 HG11 VAL A 1 3.454 1.390 2.128 1.00 1.00 H new ATOM 0 HG12 VAL A 1 2.219 0.186 1.689 1.00 1.00 H new ATOM 0 HG13 VAL A 1 3.928 -0.108 1.292 1.00 1.00 H new ATOM 0 HG21 VAL A 1 4.517 2.795 0.444 1.00 1.00 H new ATOM 0 HG22 VAL A 1 5.054 1.404 -0.528 1.00 1.00 H new ATOM 0 HG23 VAL A 1 4.074 2.688 -1.276 1.00 1.00 H new ATOM 19 N SER A 2 3.263 -1.511 -2.400 1.00 1.00 N ATOM 20 CA SER A 2 4.135 -2.662 -2.817 1.00 1.00 C ATOM 21 C SER A 2 5.617 -2.333 -2.684 1.00 1.00 C ATOM 22 O SER A 2 6.103 -1.422 -3.323 1.00 1.00 O ATOM 23 CB SER A 2 3.809 -3.019 -4.277 1.00 1.00 C ATOM 24 OG SER A 2 2.452 -3.442 -4.241 1.00 1.00 O ATOM 0 H SER A 2 2.436 -1.384 -2.983 1.00 1.00 H new ATOM 0 HA SER A 2 3.932 -3.506 -2.158 1.00 1.00 H new ATOM 0 HB2 SER A 2 3.941 -2.160 -4.935 1.00 1.00 H new ATOM 0 HB3 SER A 2 4.462 -3.809 -4.649 1.00 1.00 H new ATOM 0 HG SER A 2 2.087 -3.295 -3.344 1.00 1.00 H new ATOM 30 N CYS A 3 6.277 -3.096 -1.849 1.00 1.00 N ATOM 31 CA CYS A 3 7.746 -2.862 -1.637 1.00 1.00 C ATOM 32 C CYS A 3 8.552 -4.090 -2.074 1.00 1.00 C ATOM 33 O CYS A 3 7.994 -4.996 -2.664 1.00 1.00 O ATOM 34 CB CYS A 3 7.941 -2.554 -0.155 1.00 1.00 C ATOM 35 SG CYS A 3 7.222 -3.793 0.918 1.00 1.00 S ATOM 0 H CYS A 3 5.873 -3.862 -1.310 1.00 1.00 H new ATOM 0 HA CYS A 3 8.104 -2.027 -2.239 1.00 1.00 H new ATOM 0 HB2 CYS A 3 9.007 -2.473 0.056 1.00 1.00 H new ATOM 0 HB3 CYS A 3 7.497 -1.584 0.070 1.00 1.00 H new ATOM 40 N THR A 4 9.831 -4.098 -1.782 1.00 1.00 N ATOM 41 CA THR A 4 10.689 -5.260 -2.180 1.00 1.00 C ATOM 42 C THR A 4 11.245 -6.004 -0.960 1.00 1.00 C ATOM 43 O THR A 4 11.205 -7.216 -0.906 1.00 1.00 O ATOM 44 CB THR A 4 11.846 -4.728 -3.054 1.00 1.00 C ATOM 45 OG1 THR A 4 11.217 -4.057 -4.139 1.00 1.00 O ATOM 46 CG2 THR A 4 12.623 -5.876 -3.727 1.00 1.00 C ATOM 0 H THR A 4 10.318 -3.351 -1.286 1.00 1.00 H new ATOM 0 HA THR A 4 10.083 -5.974 -2.737 1.00 1.00 H new ATOM 0 HB THR A 4 12.514 -4.127 -2.437 1.00 1.00 H new ATOM 0 HG1 THR A 4 11.901 -3.690 -4.737 1.00 1.00 H new ATOM 0 HG21 THR A 4 13.429 -5.463 -4.334 1.00 1.00 H new ATOM 0 HG22 THR A 4 13.043 -6.529 -2.962 1.00 1.00 H new ATOM 0 HG23 THR A 4 11.948 -6.449 -4.362 1.00 1.00 H new ATOM 54 N GLY A 5 11.742 -5.246 -0.020 1.00 1.00 N ATOM 55 CA GLY A 5 12.320 -5.843 1.207 1.00 1.00 C ATOM 56 C GLY A 5 12.413 -4.818 2.339 1.00 1.00 C ATOM 57 O GLY A 5 12.009 -3.678 2.194 1.00 1.00 O ATOM 0 H GLY A 5 11.770 -4.227 -0.055 1.00 1.00 H new ATOM 0 HA2 GLY A 5 11.706 -6.685 1.527 1.00 1.00 H new ATOM 0 HA3 GLY A 5 13.313 -6.237 0.989 1.00 1.00 H new ATOM 61 N SER A 6 12.948 -5.268 3.447 1.00 1.00 N ATOM 62 CA SER A 6 13.111 -4.371 4.632 1.00 1.00 C ATOM 63 C SER A 6 13.868 -3.118 4.156 1.00 1.00 C ATOM 64 O SER A 6 13.413 -2.013 4.355 1.00 1.00 O ATOM 65 CB SER A 6 13.904 -5.128 5.733 1.00 1.00 C ATOM 66 OG SER A 6 15.079 -5.633 5.113 1.00 1.00 O ATOM 0 H SER A 6 13.280 -6.223 3.582 1.00 1.00 H new ATOM 0 HA SER A 6 12.150 -4.077 5.055 1.00 1.00 H new ATOM 0 HB2 SER A 6 14.157 -4.460 6.557 1.00 1.00 H new ATOM 0 HB3 SER A 6 13.308 -5.939 6.152 1.00 1.00 H new ATOM 0 HG SER A 6 15.614 -6.120 5.774 1.00 1.00 H new ATOM 72 N LYS A 7 15.000 -3.346 3.535 1.00 1.00 N ATOM 73 CA LYS A 7 15.863 -2.243 2.996 1.00 1.00 C ATOM 74 C LYS A 7 15.007 -1.273 2.167 1.00 1.00 C ATOM 75 O LYS A 7 15.165 -0.071 2.248 1.00 1.00 O ATOM 76 CB LYS A 7 16.968 -2.849 2.113 1.00 1.00 C ATOM 77 CG LYS A 7 17.786 -3.961 2.837 1.00 1.00 C ATOM 78 CD LYS A 7 18.514 -3.468 4.119 1.00 1.00 C ATOM 79 CE LYS A 7 17.609 -3.547 5.371 1.00 1.00 C ATOM 80 NZ LYS A 7 18.397 -3.172 6.578 1.00 1.00 N ATOM 0 H LYS A 7 15.374 -4.281 3.374 1.00 1.00 H new ATOM 0 HA LYS A 7 16.317 -1.697 3.823 1.00 1.00 H new ATOM 0 HB2 LYS A 7 16.518 -3.266 1.212 1.00 1.00 H new ATOM 0 HB3 LYS A 7 17.645 -2.057 1.794 1.00 1.00 H new ATOM 0 HG2 LYS A 7 17.115 -4.778 3.102 1.00 1.00 H new ATOM 0 HG3 LYS A 7 18.524 -4.366 2.144 1.00 1.00 H new ATOM 0 HD2 LYS A 7 19.409 -4.069 4.281 1.00 1.00 H new ATOM 0 HD3 LYS A 7 18.843 -2.439 3.975 1.00 1.00 H new ATOM 0 HE2 LYS A 7 16.756 -2.878 5.259 1.00 1.00 H new ATOM 0 HE3 LYS A 7 17.211 -4.556 5.482 1.00 1.00 H new ATOM 0 HZ1 LYS A 7 18.622 -4.027 7.125 1.00 1.00 H new ATOM 0 HZ2 LYS A 7 19.280 -2.706 6.285 1.00 1.00 H new ATOM 0 HZ3 LYS A 7 17.840 -2.520 7.167 1.00 1.00 H new ATOM 94 N ASP A 8 14.122 -1.844 1.384 1.00 1.00 N ATOM 95 CA ASP A 8 13.212 -1.030 0.520 1.00 1.00 C ATOM 96 C ASP A 8 12.394 -0.132 1.457 1.00 1.00 C ATOM 97 O ASP A 8 12.235 1.032 1.211 1.00 1.00 O ATOM 98 CB ASP A 8 12.285 -1.975 -0.251 1.00 1.00 C ATOM 99 CG ASP A 8 11.645 -1.242 -1.442 1.00 1.00 C ATOM 100 OD1 ASP A 8 12.394 -0.939 -2.359 1.00 1.00 O ATOM 101 OD2 ASP A 8 10.449 -1.024 -1.375 1.00 1.00 O ATOM 0 H ASP A 8 13.991 -2.853 1.307 1.00 1.00 H new ATOM 0 HA ASP A 8 13.767 -0.427 -0.198 1.00 1.00 H new ATOM 0 HB2 ASP A 8 12.848 -2.838 -0.607 1.00 1.00 H new ATOM 0 HB3 ASP A 8 11.507 -2.353 0.412 1.00 1.00 H new ATOM 106 N CYS A 9 11.903 -0.747 2.504 1.00 1.00 N ATOM 107 CA CYS A 9 11.081 -0.011 3.522 1.00 1.00 C ATOM 108 C CYS A 9 11.872 0.978 4.392 1.00 1.00 C ATOM 109 O CYS A 9 11.257 1.813 5.027 1.00 1.00 O ATOM 110 CB CYS A 9 10.396 -1.010 4.459 1.00 1.00 C ATOM 111 SG CYS A 9 8.962 -1.940 3.871 1.00 1.00 S ATOM 0 H CYS A 9 12.037 -1.739 2.702 1.00 1.00 H new ATOM 0 HA CYS A 9 10.365 0.570 2.940 1.00 1.00 H new ATOM 0 HB2 CYS A 9 11.149 -1.733 4.772 1.00 1.00 H new ATOM 0 HB3 CYS A 9 10.088 -0.464 5.351 1.00 1.00 H new ATOM 116 N TYR A 10 13.181 0.892 4.411 1.00 1.00 N ATOM 117 CA TYR A 10 14.013 1.835 5.236 1.00 1.00 C ATOM 118 C TYR A 10 13.960 3.295 4.759 1.00 1.00 C ATOM 119 O TYR A 10 13.975 4.198 5.574 1.00 1.00 O ATOM 120 CB TYR A 10 15.469 1.360 5.216 1.00 1.00 C ATOM 121 CG TYR A 10 15.755 0.340 6.342 1.00 1.00 C ATOM 122 CD1 TYR A 10 14.880 -0.674 6.638 1.00 1.00 C ATOM 123 CD2 TYR A 10 16.922 0.443 7.080 1.00 1.00 C ATOM 124 CE1 TYR A 10 15.163 -1.574 7.639 1.00 1.00 C ATOM 125 CE2 TYR A 10 17.201 -0.445 8.084 1.00 1.00 C ATOM 126 CZ TYR A 10 16.324 -1.469 8.370 1.00 1.00 C ATOM 127 OH TYR A 10 16.600 -2.376 9.372 1.00 1.00 O ATOM 0 H TYR A 10 13.717 0.202 3.885 1.00 1.00 H new ATOM 0 HA TYR A 10 13.594 1.820 6.242 1.00 1.00 H new ATOM 0 HB2 TYR A 10 15.690 0.907 4.250 1.00 1.00 H new ATOM 0 HB3 TYR A 10 16.133 2.218 5.325 1.00 1.00 H new ATOM 0 HD1 TYR A 10 13.960 -0.767 6.080 1.00 1.00 H new ATOM 0 HD2 TYR A 10 17.622 1.235 6.860 1.00 1.00 H new ATOM 0 HE1 TYR A 10 14.467 -2.371 7.853 1.00 1.00 H new ATOM 0 HE2 TYR A 10 18.112 -0.343 8.654 1.00 1.00 H new ATOM 0 HH TYR A 10 17.461 -2.155 9.785 1.00 1.00 H new ATOM 137 N ALA A 11 13.901 3.493 3.468 1.00 1.00 N ATOM 138 CA ALA A 11 13.846 4.883 2.919 1.00 1.00 C ATOM 139 C ALA A 11 12.510 5.592 3.274 1.00 1.00 C ATOM 140 O ALA A 11 12.552 6.716 3.744 1.00 1.00 O ATOM 141 CB ALA A 11 14.027 4.816 1.389 1.00 1.00 C ATOM 0 H ALA A 11 13.888 2.751 2.768 1.00 1.00 H new ATOM 0 HA ALA A 11 14.647 5.469 3.369 1.00 1.00 H new ATOM 0 HB1 ALA A 11 13.989 5.823 0.974 1.00 1.00 H new ATOM 0 HB2 ALA A 11 14.991 4.363 1.156 1.00 1.00 H new ATOM 0 HB3 ALA A 11 13.229 4.214 0.954 1.00 1.00 H new ATOM 147 N PRO A 12 11.374 4.952 3.065 1.00 1.00 N ATOM 148 CA PRO A 12 10.043 5.551 3.356 1.00 1.00 C ATOM 149 C PRO A 12 9.984 5.598 4.876 1.00 1.00 C ATOM 150 O PRO A 12 9.569 6.587 5.432 1.00 1.00 O ATOM 151 CB PRO A 12 9.037 4.602 2.711 1.00 1.00 C ATOM 152 CG PRO A 12 9.734 3.251 2.903 1.00 1.00 C ATOM 153 CD PRO A 12 11.207 3.567 2.550 1.00 1.00 C ATOM 0 HA PRO A 12 9.845 6.552 2.973 1.00 1.00 H new ATOM 0 HB2 PRO A 12 8.065 4.637 3.203 1.00 1.00 H new ATOM 0 HB3 PRO A 12 8.870 4.833 1.659 1.00 1.00 H new ATOM 0 HG2 PRO A 12 9.633 2.886 3.925 1.00 1.00 H new ATOM 0 HG3 PRO A 12 9.317 2.485 2.249 1.00 1.00 H new ATOM 0 HD2 PRO A 12 11.897 2.871 3.028 1.00 1.00 H new ATOM 0 HD3 PRO A 12 11.388 3.509 1.477 1.00 1.00 H new ATOM 161 N CYS A 13 10.393 4.513 5.491 1.00 1.00 N ATOM 162 CA CYS A 13 10.403 4.432 7.003 1.00 1.00 C ATOM 163 C CYS A 13 10.993 5.710 7.605 1.00 1.00 C ATOM 164 O CYS A 13 10.376 6.433 8.364 1.00 1.00 O ATOM 165 CB CYS A 13 11.266 3.245 7.428 1.00 1.00 C ATOM 166 SG CYS A 13 12.128 3.224 9.022 1.00 1.00 S ATOM 0 H CYS A 13 10.723 3.673 5.016 1.00 1.00 H new ATOM 0 HA CYS A 13 9.379 4.311 7.358 1.00 1.00 H new ATOM 0 HB2 CYS A 13 10.626 2.363 7.402 1.00 1.00 H new ATOM 0 HB3 CYS A 13 12.024 3.112 6.656 1.00 1.00 H new ATOM 171 N ARG A 14 12.217 5.891 7.192 1.00 1.00 N ATOM 172 CA ARG A 14 13.050 7.054 7.607 1.00 1.00 C ATOM 173 C ARG A 14 12.329 8.367 7.303 1.00 1.00 C ATOM 174 O ARG A 14 12.038 9.145 8.190 1.00 1.00 O ATOM 175 CB ARG A 14 14.370 6.961 6.866 1.00 1.00 C ATOM 176 CG ARG A 14 15.322 8.039 7.239 1.00 1.00 C ATOM 177 CD ARG A 14 16.652 7.891 6.472 1.00 1.00 C ATOM 178 NE ARG A 14 17.271 6.578 6.827 1.00 1.00 N ATOM 179 CZ ARG A 14 18.439 6.538 7.408 1.00 1.00 C ATOM 180 NH1 ARG A 14 18.501 6.653 8.707 1.00 1.00 N ATOM 181 NH2 ARG A 14 19.506 6.387 6.671 1.00 1.00 N ATOM 0 H ARG A 14 12.693 5.251 6.556 1.00 1.00 H new ATOM 0 HA ARG A 14 13.229 7.035 8.682 1.00 1.00 H new ATOM 0 HB2 ARG A 14 14.828 5.993 7.070 1.00 1.00 H new ATOM 0 HB3 ARG A 14 14.182 7.005 5.793 1.00 1.00 H new ATOM 0 HG2 ARG A 14 14.879 9.011 7.022 1.00 1.00 H new ATOM 0 HG3 ARG A 14 15.511 8.007 8.312 1.00 1.00 H new ATOM 0 HD2 ARG A 14 16.476 7.947 5.398 1.00 1.00 H new ATOM 0 HD3 ARG A 14 17.327 8.708 6.727 1.00 1.00 H new ATOM 0 HE ARG A 14 16.779 5.710 6.615 1.00 1.00 H new ATOM 0 HH11 ARG A 14 17.646 6.772 9.250 1.00 1.00 H new ATOM 0 HH12 ARG A 14 19.405 6.624 9.179 1.00 1.00 H new ATOM 0 HH21 ARG A 14 19.419 6.303 5.658 1.00 1.00 H new ATOM 0 HH22 ARG A 14 20.427 6.354 7.108 1.00 1.00 H new ATOM 195 N LYS A 15 12.072 8.547 6.031 1.00 1.00 N ATOM 196 CA LYS A 15 11.373 9.769 5.526 1.00 1.00 C ATOM 197 C LYS A 15 10.094 10.116 6.317 1.00 1.00 C ATOM 198 O LYS A 15 9.863 11.253 6.681 1.00 1.00 O ATOM 199 CB LYS A 15 11.041 9.526 4.037 1.00 1.00 C ATOM 200 CG LYS A 15 10.290 10.702 3.338 1.00 1.00 C ATOM 201 CD LYS A 15 11.173 11.974 3.147 1.00 1.00 C ATOM 202 CE LYS A 15 11.155 12.919 4.368 1.00 1.00 C ATOM 203 NZ LYS A 15 9.763 13.378 4.649 1.00 1.00 N ATOM 0 H LYS A 15 12.325 7.879 5.303 1.00 1.00 H new ATOM 0 HA LYS A 15 12.033 10.627 5.656 1.00 1.00 H new ATOM 0 HB2 LYS A 15 11.969 9.334 3.498 1.00 1.00 H new ATOM 0 HB3 LYS A 15 10.433 8.625 3.956 1.00 1.00 H new ATOM 0 HG2 LYS A 15 9.932 10.367 2.364 1.00 1.00 H new ATOM 0 HG3 LYS A 15 9.411 10.964 3.927 1.00 1.00 H new ATOM 0 HD2 LYS A 15 12.200 11.668 2.948 1.00 1.00 H new ATOM 0 HD3 LYS A 15 10.827 12.519 2.269 1.00 1.00 H new ATOM 0 HE2 LYS A 15 11.558 12.405 5.240 1.00 1.00 H new ATOM 0 HE3 LYS A 15 11.798 13.779 4.180 1.00 1.00 H new ATOM 0 HZ1 LYS A 15 9.779 14.374 4.947 1.00 1.00 H new ATOM 0 HZ2 LYS A 15 9.186 13.283 3.789 1.00 1.00 H new ATOM 0 HZ3 LYS A 15 9.352 12.797 5.407 1.00 1.00 H new ATOM 217 N GLN A 16 9.310 9.098 6.557 1.00 1.00 N ATOM 218 CA GLN A 16 8.022 9.234 7.296 1.00 1.00 C ATOM 219 C GLN A 16 8.199 9.520 8.783 1.00 1.00 C ATOM 220 O GLN A 16 7.890 10.593 9.265 1.00 1.00 O ATOM 221 CB GLN A 16 7.214 7.911 7.105 1.00 1.00 C ATOM 222 CG GLN A 16 5.703 8.035 7.457 1.00 1.00 C ATOM 223 CD GLN A 16 5.452 8.163 8.970 1.00 1.00 C ATOM 224 OE1 GLN A 16 5.546 9.223 9.552 1.00 1.00 O ATOM 225 NE2 GLN A 16 5.127 7.092 9.641 1.00 1.00 N ATOM 0 H GLN A 16 9.519 8.145 6.260 1.00 1.00 H new ATOM 0 HA GLN A 16 7.492 10.094 6.886 1.00 1.00 H new ATOM 0 HB2 GLN A 16 7.310 7.585 6.069 1.00 1.00 H new ATOM 0 HB3 GLN A 16 7.658 7.133 7.726 1.00 1.00 H new ATOM 0 HG2 GLN A 16 5.287 8.905 6.949 1.00 1.00 H new ATOM 0 HG3 GLN A 16 5.173 7.161 7.078 1.00 1.00 H new ATOM 0 HE21 GLN A 16 5.045 6.195 9.162 1.00 1.00 H new ATOM 0 HE22 GLN A 16 4.955 7.152 10.645 1.00 1.00 H new ATOM 234 N THR A 17 8.706 8.515 9.444 1.00 1.00 N ATOM 235 CA THR A 17 8.951 8.544 10.897 1.00 1.00 C ATOM 236 C THR A 17 10.390 8.301 11.368 1.00 1.00 C ATOM 237 O THR A 17 10.936 9.117 12.086 1.00 1.00 O ATOM 238 CB THR A 17 7.945 7.504 11.478 1.00 1.00 C ATOM 239 OG1 THR A 17 8.314 7.262 12.827 1.00 1.00 O ATOM 240 CG2 THR A 17 8.025 6.134 10.746 1.00 1.00 C ATOM 0 H THR A 17 8.970 7.634 9.002 1.00 1.00 H new ATOM 0 HA THR A 17 8.799 9.559 11.265 1.00 1.00 H new ATOM 0 HB THR A 17 6.939 7.908 11.365 1.00 1.00 H new ATOM 0 HG1 THR A 17 7.526 7.351 13.403 1.00 1.00 H new ATOM 0 HG21 THR A 17 7.306 5.444 11.187 1.00 1.00 H new ATOM 0 HG22 THR A 17 7.795 6.272 9.689 1.00 1.00 H new ATOM 0 HG23 THR A 17 9.030 5.725 10.848 1.00 1.00 H new ATOM 248 N GLY A 18 10.960 7.199 10.958 1.00 1.00 N ATOM 249 CA GLY A 18 12.356 6.862 11.370 1.00 1.00 C ATOM 250 C GLY A 18 12.233 5.648 12.286 1.00 1.00 C ATOM 251 O GLY A 18 12.453 5.734 13.479 1.00 1.00 O ATOM 0 H GLY A 18 10.515 6.511 10.350 1.00 1.00 H new ATOM 0 HA2 GLY A 18 12.977 6.637 10.503 1.00 1.00 H new ATOM 0 HA3 GLY A 18 12.824 7.699 11.889 1.00 1.00 H new ATOM 255 N CYS A 19 11.876 4.545 11.674 1.00 1.00 N ATOM 256 CA CYS A 19 11.703 3.265 12.417 1.00 1.00 C ATOM 257 C CYS A 19 13.083 2.587 12.577 1.00 1.00 C ATOM 258 O CYS A 19 13.946 2.802 11.747 1.00 1.00 O ATOM 259 CB CYS A 19 10.755 2.370 11.602 1.00 1.00 C ATOM 260 SG CYS A 19 11.438 1.654 10.087 1.00 1.00 S ATOM 0 H CYS A 19 11.695 4.481 10.672 1.00 1.00 H new ATOM 0 HA CYS A 19 11.283 3.438 13.408 1.00 1.00 H new ATOM 0 HB2 CYS A 19 10.416 1.556 12.243 1.00 1.00 H new ATOM 0 HB3 CYS A 19 9.874 2.955 11.338 1.00 1.00 H new ATOM 265 N PRO A 20 13.270 1.795 13.614 1.00 1.00 N ATOM 266 CA PRO A 20 14.502 0.968 13.781 1.00 1.00 C ATOM 267 C PRO A 20 14.696 0.057 12.561 1.00 1.00 C ATOM 268 O PRO A 20 15.604 0.255 11.772 1.00 1.00 O ATOM 269 CB PRO A 20 14.261 0.217 15.109 1.00 1.00 C ATOM 270 CG PRO A 20 12.711 0.190 15.231 1.00 1.00 C ATOM 271 CD PRO A 20 12.317 1.589 14.740 1.00 1.00 C ATOM 0 HA PRO A 20 15.429 1.539 13.832 1.00 1.00 H new ATOM 0 HB2 PRO A 20 14.680 -0.789 15.083 1.00 1.00 H new ATOM 0 HB3 PRO A 20 14.722 0.733 15.952 1.00 1.00 H new ATOM 0 HG2 PRO A 20 12.269 -0.595 14.618 1.00 1.00 H new ATOM 0 HG3 PRO A 20 12.387 0.013 16.257 1.00 1.00 H new ATOM 0 HD2 PRO A 20 11.279 1.629 14.410 1.00 1.00 H new ATOM 0 HD3 PRO A 20 12.434 2.344 15.518 1.00 1.00 H new ATOM 279 N ASN A 21 13.826 -0.896 12.454 1.00 1.00 N ATOM 280 CA ASN A 21 13.847 -1.872 11.341 1.00 1.00 C ATOM 281 C ASN A 21 12.428 -1.948 10.777 1.00 1.00 C ATOM 282 O ASN A 21 11.473 -1.689 11.482 1.00 1.00 O ATOM 283 CB ASN A 21 14.284 -3.253 11.862 1.00 1.00 C ATOM 284 CG ASN A 21 15.718 -3.175 12.415 1.00 1.00 C ATOM 285 OD1 ASN A 21 15.993 -2.503 13.387 1.00 1.00 O ATOM 286 ND2 ASN A 21 16.660 -3.852 11.817 1.00 1.00 N ATOM 0 H ASN A 21 13.069 -1.044 13.121 1.00 1.00 H new ATOM 0 HA ASN A 21 14.552 -1.564 10.569 1.00 1.00 H new ATOM 0 HB2 ASN A 21 13.602 -3.589 12.643 1.00 1.00 H new ATOM 0 HB3 ASN A 21 14.235 -3.987 11.058 1.00 1.00 H new ATOM 0 HD21 ASN A 21 17.617 -3.813 12.168 1.00 1.00 H new ATOM 0 HD22 ASN A 21 16.439 -4.420 10.999 1.00 1.00 H new ATOM 293 N ALA A 22 12.334 -2.303 9.523 1.00 1.00 N ATOM 294 CA ALA A 22 11.006 -2.417 8.845 1.00 1.00 C ATOM 295 C ALA A 22 10.867 -3.788 8.180 1.00 1.00 C ATOM 296 O ALA A 22 11.842 -4.495 8.012 1.00 1.00 O ATOM 297 CB ALA A 22 10.911 -1.302 7.802 1.00 1.00 C ATOM 0 H ALA A 22 13.134 -2.523 8.929 1.00 1.00 H new ATOM 0 HA ALA A 22 10.200 -2.317 9.572 1.00 1.00 H new ATOM 0 HB1 ALA A 22 9.950 -1.362 7.292 1.00 1.00 H new ATOM 0 HB2 ALA A 22 11.000 -0.334 8.295 1.00 1.00 H new ATOM 0 HB3 ALA A 22 11.715 -1.414 7.075 1.00 1.00 H new ATOM 303 N LYS A 23 9.650 -4.114 7.826 1.00 1.00 N ATOM 304 CA LYS A 23 9.368 -5.425 7.160 1.00 1.00 C ATOM 305 C LYS A 23 8.660 -5.100 5.841 1.00 1.00 C ATOM 306 O LYS A 23 8.069 -4.046 5.724 1.00 1.00 O ATOM 307 CB LYS A 23 8.484 -6.256 8.121 1.00 1.00 C ATOM 308 CG LYS A 23 8.263 -7.695 7.601 1.00 1.00 C ATOM 309 CD LYS A 23 9.588 -8.498 7.420 1.00 1.00 C ATOM 310 CE LYS A 23 10.359 -8.672 8.752 1.00 1.00 C ATOM 311 NZ LYS A 23 11.023 -7.405 9.184 1.00 1.00 N ATOM 0 H LYS A 23 8.831 -3.523 7.971 1.00 1.00 H new ATOM 0 HA LYS A 23 10.263 -6.008 6.943 1.00 1.00 H new ATOM 0 HB2 LYS A 23 8.952 -6.293 9.105 1.00 1.00 H new ATOM 0 HB3 LYS A 23 7.520 -5.763 8.246 1.00 1.00 H new ATOM 0 HG2 LYS A 23 7.615 -8.229 8.296 1.00 1.00 H new ATOM 0 HG3 LYS A 23 7.739 -7.652 6.646 1.00 1.00 H new ATOM 0 HD2 LYS A 23 9.361 -9.479 7.004 1.00 1.00 H new ATOM 0 HD3 LYS A 23 10.225 -7.985 6.699 1.00 1.00 H new ATOM 0 HE2 LYS A 23 9.670 -9.003 9.529 1.00 1.00 H new ATOM 0 HE3 LYS A 23 11.110 -9.454 8.637 1.00 1.00 H new ATOM 0 HZ1 LYS A 23 11.949 -7.624 9.603 1.00 1.00 H new ATOM 0 HZ2 LYS A 23 11.154 -6.783 8.361 1.00 1.00 H new ATOM 0 HZ3 LYS A 23 10.429 -6.925 9.889 1.00 1.00 H new ATOM 325 N CYS A 24 8.734 -6.000 4.889 1.00 1.00 N ATOM 326 CA CYS A 24 8.070 -5.746 3.570 1.00 1.00 C ATOM 327 C CYS A 24 7.290 -6.883 2.883 1.00 1.00 C ATOM 328 O CYS A 24 7.556 -8.052 3.082 1.00 1.00 O ATOM 329 CB CYS A 24 9.139 -5.268 2.599 1.00 1.00 C ATOM 330 SG CYS A 24 8.619 -5.244 0.874 1.00 1.00 S ATOM 0 H CYS A 24 9.221 -6.893 4.967 1.00 1.00 H new ATOM 0 HA CYS A 24 7.292 -5.024 3.818 1.00 1.00 H new ATOM 0 HB2 CYS A 24 9.451 -4.264 2.886 1.00 1.00 H new ATOM 0 HB3 CYS A 24 10.013 -5.912 2.694 1.00 1.00 H new ATOM 335 N ILE A 25 6.338 -6.446 2.085 1.00 1.00 N ATOM 336 CA ILE A 25 5.447 -7.324 1.286 1.00 1.00 C ATOM 337 C ILE A 25 5.431 -6.734 -0.136 1.00 1.00 C ATOM 338 O ILE A 25 5.434 -5.527 -0.327 1.00 1.00 O ATOM 339 CB ILE A 25 4.015 -7.308 1.872 1.00 1.00 C ATOM 340 CG1 ILE A 25 4.067 -7.530 3.409 1.00 1.00 C ATOM 341 CG2 ILE A 25 3.201 -8.454 1.216 1.00 1.00 C ATOM 342 CD1 ILE A 25 2.780 -7.000 4.029 1.00 1.00 C ATOM 0 H ILE A 25 6.142 -5.453 1.957 1.00 1.00 H new ATOM 0 HA ILE A 25 5.798 -8.356 1.293 1.00 1.00 H new ATOM 0 HB ILE A 25 3.546 -6.345 1.670 1.00 1.00 H new ATOM 0 HG12 ILE A 25 4.184 -8.590 3.633 1.00 1.00 H new ATOM 0 HG13 ILE A 25 4.929 -7.017 3.835 1.00 1.00 H new ATOM 0 HG21 ILE A 25 2.188 -8.457 1.618 1.00 1.00 H new ATOM 0 HG22 ILE A 25 3.163 -8.302 0.137 1.00 1.00 H new ATOM 0 HG23 ILE A 25 3.680 -9.409 1.431 1.00 1.00 H new ATOM 0 HD11 ILE A 25 2.807 -7.151 5.108 1.00 1.00 H new ATOM 0 HD12 ILE A 25 2.684 -5.936 3.814 1.00 1.00 H new ATOM 0 HD13 ILE A 25 1.927 -7.533 3.609 1.00 1.00 H new ATOM 354 N ASN A 26 5.389 -7.605 -1.115 1.00 1.00 N ATOM 355 CA ASN A 26 5.373 -7.139 -2.541 1.00 1.00 C ATOM 356 C ASN A 26 4.039 -6.459 -2.904 1.00 1.00 C ATOM 357 O ASN A 26 3.796 -6.113 -4.045 1.00 1.00 O ATOM 358 CB ASN A 26 5.630 -8.366 -3.448 1.00 1.00 C ATOM 359 CG ASN A 26 4.549 -9.437 -3.238 1.00 1.00 C ATOM 360 OD1 ASN A 26 3.404 -9.270 -3.613 1.00 1.00 O ATOM 361 ND2 ASN A 26 4.872 -10.550 -2.638 1.00 1.00 N ATOM 0 H ASN A 26 5.365 -8.617 -0.991 1.00 1.00 H new ATOM 0 HA ASN A 26 6.152 -6.390 -2.686 1.00 1.00 H new ATOM 0 HB2 ASN A 26 5.642 -8.055 -4.493 1.00 1.00 H new ATOM 0 HB3 ASN A 26 6.612 -8.786 -3.229 1.00 1.00 H new ATOM 0 HD21 ASN A 26 4.167 -11.271 -2.487 1.00 1.00 H new ATOM 0 HD22 ASN A 26 5.830 -10.699 -2.320 1.00 1.00 H new ATOM 368 N LYS A 27 3.232 -6.297 -1.889 1.00 1.00 N ATOM 369 CA LYS A 27 1.897 -5.671 -1.964 1.00 1.00 C ATOM 370 C LYS A 27 1.914 -4.355 -1.179 1.00 1.00 C ATOM 371 O LYS A 27 1.365 -3.362 -1.615 1.00 1.00 O ATOM 372 CB LYS A 27 0.856 -6.580 -1.327 1.00 1.00 C ATOM 373 CG LYS A 27 0.863 -8.036 -1.859 1.00 1.00 C ATOM 374 CD LYS A 27 0.137 -8.250 -3.217 1.00 1.00 C ATOM 375 CE LYS A 27 0.763 -7.475 -4.391 1.00 1.00 C ATOM 376 NZ LYS A 27 0.128 -6.135 -4.550 1.00 1.00 N ATOM 0 H LYS A 27 3.475 -6.601 -0.946 1.00 1.00 H new ATOM 0 HA LYS A 27 1.650 -5.498 -3.011 1.00 1.00 H new ATOM 0 HB2 LYS A 27 1.019 -6.599 -0.249 1.00 1.00 H new ATOM 0 HB3 LYS A 27 -0.132 -6.151 -1.492 1.00 1.00 H new ATOM 0 HG2 LYS A 27 1.898 -8.362 -1.963 1.00 1.00 H new ATOM 0 HG3 LYS A 27 0.399 -8.681 -1.112 1.00 1.00 H new ATOM 0 HD2 LYS A 27 0.139 -9.314 -3.455 1.00 1.00 H new ATOM 0 HD3 LYS A 27 -0.905 -7.949 -3.111 1.00 1.00 H new ATOM 0 HE2 LYS A 27 1.833 -7.356 -4.222 1.00 1.00 H new ATOM 0 HE3 LYS A 27 0.647 -8.047 -5.311 1.00 1.00 H new ATOM 0 HZ1 LYS A 27 0.835 -5.454 -4.893 1.00 1.00 H new ATOM 0 HZ2 LYS A 27 -0.652 -6.199 -5.235 1.00 1.00 H new ATOM 0 HZ3 LYS A 27 -0.243 -5.816 -3.632 1.00 1.00 H new ATOM 390 N SER A 28 2.557 -4.411 -0.043 1.00 1.00 N ATOM 391 CA SER A 28 2.668 -3.227 0.853 1.00 1.00 C ATOM 392 C SER A 28 3.873 -3.357 1.777 1.00 1.00 C ATOM 393 O SER A 28 4.524 -4.379 1.827 1.00 1.00 O ATOM 394 CB SER A 28 1.391 -3.099 1.710 1.00 1.00 C ATOM 395 OG SER A 28 0.350 -2.826 0.783 1.00 1.00 O ATOM 0 H SER A 28 3.020 -5.249 0.308 1.00 1.00 H new ATOM 0 HA SER A 28 2.792 -2.341 0.231 1.00 1.00 H new ATOM 0 HB2 SER A 28 1.195 -4.017 2.265 1.00 1.00 H new ATOM 0 HB3 SER A 28 1.487 -2.298 2.443 1.00 1.00 H new ATOM 0 HG SER A 28 0.733 -2.692 -0.109 1.00 1.00 H new ATOM 401 N CYS A 29 4.127 -2.299 2.492 1.00 1.00 N ATOM 402 CA CYS A 29 5.257 -2.274 3.445 1.00 1.00 C ATOM 403 C CYS A 29 4.764 -2.208 4.885 1.00 1.00 C ATOM 404 O CYS A 29 3.620 -1.891 5.150 1.00 1.00 O ATOM 405 CB CYS A 29 6.142 -1.085 3.174 1.00 1.00 C ATOM 406 SG CYS A 29 7.419 -0.751 4.411 1.00 1.00 S ATOM 0 H CYS A 29 3.585 -1.436 2.452 1.00 1.00 H new ATOM 0 HA CYS A 29 5.823 -3.196 3.309 1.00 1.00 H new ATOM 0 HB2 CYS A 29 6.628 -1.231 2.209 1.00 1.00 H new ATOM 0 HB3 CYS A 29 5.511 -0.201 3.083 1.00 1.00 H new ATOM 411 N LYS A 30 5.679 -2.520 5.763 1.00 1.00 N ATOM 412 CA LYS A 30 5.405 -2.522 7.231 1.00 1.00 C ATOM 413 C LYS A 30 6.487 -1.714 7.962 1.00 1.00 C ATOM 414 O LYS A 30 7.669 -1.927 7.761 1.00 1.00 O ATOM 415 CB LYS A 30 5.381 -3.997 7.698 1.00 1.00 C ATOM 416 CG LYS A 30 5.310 -4.190 9.251 1.00 1.00 C ATOM 417 CD LYS A 30 3.881 -4.043 9.847 1.00 1.00 C ATOM 418 CE LYS A 30 3.353 -2.601 9.813 1.00 1.00 C ATOM 419 NZ LYS A 30 2.081 -2.513 10.582 1.00 1.00 N ATOM 0 H LYS A 30 6.634 -2.781 5.516 1.00 1.00 H new ATOM 0 HA LYS A 30 4.447 -2.054 7.456 1.00 1.00 H new ATOM 0 HB2 LYS A 30 4.524 -4.494 7.244 1.00 1.00 H new ATOM 0 HB3 LYS A 30 6.274 -4.497 7.324 1.00 1.00 H new ATOM 0 HG2 LYS A 30 5.696 -5.178 9.501 1.00 1.00 H new ATOM 0 HG3 LYS A 30 5.967 -3.462 9.727 1.00 1.00 H new ATOM 0 HD2 LYS A 30 3.196 -4.686 9.294 1.00 1.00 H new ATOM 0 HD3 LYS A 30 3.887 -4.396 10.878 1.00 1.00 H new ATOM 0 HE2 LYS A 30 4.093 -1.923 10.237 1.00 1.00 H new ATOM 0 HE3 LYS A 30 3.188 -2.288 8.782 1.00 1.00 H new ATOM 0 HZ1 LYS A 30 1.727 -1.535 10.557 1.00 1.00 H new ATOM 0 HZ2 LYS A 30 1.375 -3.148 10.159 1.00 1.00 H new ATOM 0 HZ3 LYS A 30 2.252 -2.794 11.569 1.00 1.00 H new ATOM 433 N CYS A 31 6.013 -0.818 8.791 1.00 1.00 N ATOM 434 CA CYS A 31 6.892 0.064 9.609 1.00 1.00 C ATOM 435 C CYS A 31 6.787 -0.263 11.095 1.00 1.00 C ATOM 436 O CYS A 31 5.870 -0.938 11.520 1.00 1.00 O ATOM 437 CB CYS A 31 6.458 1.528 9.393 1.00 1.00 C ATOM 438 SG CYS A 31 6.874 2.677 10.729 1.00 1.00 S ATOM 0 H CYS A 31 5.016 -0.659 8.937 1.00 1.00 H new ATOM 0 HA CYS A 31 7.924 -0.093 9.296 1.00 1.00 H new ATOM 0 HB2 CYS A 31 6.914 1.891 8.472 1.00 1.00 H new ATOM 0 HB3 CYS A 31 5.378 1.549 9.244 1.00 1.00 H new ATOM 443 N TYR A 32 7.746 0.209 11.836 1.00 1.00 N ATOM 444 CA TYR A 32 7.824 0.007 13.279 1.00 1.00 C ATOM 445 C TYR A 32 7.555 1.356 13.885 1.00 1.00 C ATOM 446 O TYR A 32 6.425 1.642 14.229 1.00 1.00 O ATOM 447 CB TYR A 32 9.215 -0.554 13.448 1.00 1.00 C ATOM 448 CG TYR A 32 9.161 -2.014 13.905 1.00 1.00 C ATOM 449 CD1 TYR A 32 8.611 -2.967 13.061 1.00 1.00 C ATOM 450 CD2 TYR A 32 9.642 -2.410 15.136 1.00 1.00 C ATOM 451 CE1 TYR A 32 8.548 -4.287 13.440 1.00 1.00 C ATOM 452 CE2 TYR A 32 9.575 -3.736 15.515 1.00 1.00 C ATOM 453 CZ TYR A 32 9.028 -4.683 14.670 1.00 1.00 C ATOM 454 OH TYR A 32 8.961 -6.007 15.050 1.00 1.00 O ATOM 0 H TYR A 32 8.519 0.758 11.460 1.00 1.00 H new ATOM 0 HA TYR A 32 7.121 -0.671 13.763 1.00 1.00 H new ATOM 0 HB2 TYR A 32 9.757 -0.483 12.505 1.00 1.00 H new ATOM 0 HB3 TYR A 32 9.765 0.040 14.178 1.00 1.00 H new ATOM 0 HD1 TYR A 32 8.228 -2.669 12.096 1.00 1.00 H new ATOM 0 HD2 TYR A 32 10.072 -1.680 15.806 1.00 1.00 H new ATOM 0 HE1 TYR A 32 8.120 -5.018 12.770 1.00 1.00 H new ATOM 0 HE2 TYR A 32 9.954 -4.036 16.481 1.00 1.00 H new ATOM 0 HH TYR A 32 9.345 -6.110 15.946 1.00 1.00 H new ATOM 464 N GLY A 33 8.597 2.125 13.994 1.00 1.00 N ATOM 465 CA GLY A 33 8.567 3.478 14.538 1.00 1.00 C ATOM 466 C GLY A 33 7.183 4.134 14.646 1.00 1.00 C ATOM 467 O GLY A 33 6.617 4.235 15.717 1.00 1.00 O ATOM 0 H GLY A 33 9.529 1.832 13.701 1.00 1.00 H new ATOM 0 HA2 GLY A 33 9.015 3.458 15.531 1.00 1.00 H new ATOM 0 HA3 GLY A 33 9.199 4.112 13.916 1.00 1.00 H new ATOM 471 N CYS A 34 6.732 4.540 13.480 1.00 1.00 N ATOM 472 CA CYS A 34 5.412 5.211 13.229 1.00 1.00 C ATOM 473 C CYS A 34 4.420 5.229 14.412 1.00 1.00 C ATOM 474 O CYS A 34 3.442 4.512 14.447 1.00 1.00 O ATOM 475 CB CYS A 34 4.819 4.500 11.982 1.00 1.00 C ATOM 476 SG CYS A 34 5.198 2.736 11.858 1.00 1.00 S ATOM 0 H CYS A 34 7.275 4.421 12.625 1.00 1.00 H new ATOM 0 HA CYS A 34 5.585 6.276 13.073 1.00 1.00 H new ATOM 0 HB2 CYS A 34 3.736 4.624 11.992 1.00 1.00 H new ATOM 0 HB3 CYS A 34 5.189 5.000 11.087 1.00 1.00 H new HETATM 481 N NH2 A 35 4.649 6.045 15.406 1.00 1.00 N TER 484 NH2 A 35