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 26 ASN :FLIP amide:sc= -0.587 F(o=-1.6,f=-0.52) USER MOD Set 1.2: A 27 LYS NZ :NH3+ -144:sc= 0.0692 (180deg=0) USER MOD Set 2.1: A 6 SER OG : rot -83:sc= 1.01 USER MOD Set 2.2: A 7 LYS NZ :NH3+ 149:sc= 0.81 (180deg=0) USER MOD Set 2.3: A 10 TYR OH : rot 0:sc= 0.725 USER MOD Set 3.1: A 1 VAL N :NH3+ 178:sc= -0.556 (180deg=-0.592) USER MOD Set 3.2: A 28 SER OG : rot 180:sc= -0.311 USER MOD Single : A 2 SER OG : rot 5:sc= 0.323 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 GLN : amide:sc= -0.554 X(o=-0.55,f=-0.066) USER MOD Single : A 17 THR OG1 : rot -146:sc= 0.295 USER MOD Single : A 21 ASN : amide:sc= 0.664 K(o=0.66,f=0) USER MOD Single : A 23 LYS NZ :NH3+ -122:sc= -2.26 (180deg=-4.36!) 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 1.681 0.459 -1.144 1.00 1.00 N ATOM 2 CA VAL A 1 3.057 0.893 -1.530 1.00 1.00 C ATOM 3 C VAL A 1 3.967 -0.324 -1.651 1.00 1.00 C ATOM 4 O VAL A 1 4.924 -0.491 -0.914 1.00 1.00 O ATOM 5 CB VAL A 1 3.617 1.900 -0.455 1.00 1.00 C ATOM 6 CG1 VAL A 1 2.793 3.205 -0.520 1.00 1.00 C ATOM 7 CG2 VAL A 1 3.511 1.335 0.973 1.00 1.00 C ATOM 0 H1 VAL A 1 1.073 1.295 -1.030 1.00 1.00 H new ATOM 0 H2 VAL A 1 1.290 -0.155 -1.886 1.00 1.00 H new ATOM 0 H3 VAL A 1 1.721 -0.065 -0.247 1.00 1.00 H new ATOM 0 HA VAL A 1 3.022 1.397 -2.496 1.00 1.00 H new ATOM 0 HB VAL A 1 4.669 2.077 -0.678 1.00 1.00 H new ATOM 0 HG11 VAL A 1 3.171 3.911 0.220 1.00 1.00 H new ATOM 0 HG12 VAL A 1 2.880 3.641 -1.515 1.00 1.00 H new ATOM 0 HG13 VAL A 1 1.746 2.985 -0.310 1.00 1.00 H new ATOM 0 HG21 VAL A 1 3.908 2.061 1.682 1.00 1.00 H new ATOM 0 HG22 VAL A 1 2.466 1.133 1.208 1.00 1.00 H new ATOM 0 HG23 VAL A 1 4.084 0.410 1.042 1.00 1.00 H new ATOM 19 N SER A 2 3.619 -1.152 -2.607 1.00 1.00 N ATOM 20 CA SER A 2 4.367 -2.421 -2.898 1.00 1.00 C ATOM 21 C SER A 2 5.875 -2.256 -2.764 1.00 1.00 C ATOM 22 O SER A 2 6.469 -1.444 -3.448 1.00 1.00 O ATOM 23 CB SER A 2 4.022 -2.874 -4.324 1.00 1.00 C ATOM 24 OG SER A 2 2.632 -3.162 -4.269 1.00 1.00 O ATOM 0 H SER A 2 2.819 -0.996 -3.220 1.00 1.00 H new ATOM 0 HA SER A 2 4.064 -3.168 -2.164 1.00 1.00 H new ATOM 0 HB2 SER A 2 4.239 -2.094 -5.054 1.00 1.00 H new ATOM 0 HB3 SER A 2 4.600 -3.751 -4.614 1.00 1.00 H new ATOM 0 HG SER A 2 2.282 -2.918 -3.387 1.00 1.00 H new ATOM 30 N CYS A 3 6.436 -3.039 -1.874 1.00 1.00 N ATOM 31 CA CYS A 3 7.920 -2.958 -1.654 1.00 1.00 C ATOM 32 C CYS A 3 8.542 -4.331 -1.932 1.00 1.00 C ATOM 33 O CYS A 3 7.842 -5.238 -2.337 1.00 1.00 O ATOM 34 CB CYS A 3 8.157 -2.525 -0.207 1.00 1.00 C ATOM 35 SG CYS A 3 7.399 -3.609 1.000 1.00 1.00 S ATOM 0 H CYS A 3 5.943 -3.721 -1.298 1.00 1.00 H new ATOM 0 HA CYS A 3 8.383 -2.235 -2.325 1.00 1.00 H new ATOM 0 HB2 CYS A 3 9.230 -2.482 -0.021 1.00 1.00 H new ATOM 0 HB3 CYS A 3 7.769 -1.516 -0.071 1.00 1.00 H new ATOM 40 N THR A 4 9.829 -4.456 -1.714 1.00 1.00 N ATOM 41 CA THR A 4 10.507 -5.769 -1.965 1.00 1.00 C ATOM 42 C THR A 4 11.118 -6.348 -0.686 1.00 1.00 C ATOM 43 O THR A 4 10.953 -7.520 -0.407 1.00 1.00 O ATOM 44 CB THR A 4 11.608 -5.548 -3.028 1.00 1.00 C ATOM 45 OG1 THR A 4 10.927 -5.040 -4.170 1.00 1.00 O ATOM 46 CG2 THR A 4 12.205 -6.882 -3.516 1.00 1.00 C ATOM 0 H THR A 4 10.437 -3.711 -1.375 1.00 1.00 H new ATOM 0 HA THR A 4 9.768 -6.488 -2.319 1.00 1.00 H new ATOM 0 HB THR A 4 12.389 -4.914 -2.608 1.00 1.00 H new ATOM 0 HG1 THR A 4 11.572 -4.874 -4.889 1.00 1.00 H new ATOM 0 HG21 THR A 4 12.975 -6.685 -4.262 1.00 1.00 H new ATOM 0 HG22 THR A 4 12.645 -7.414 -2.672 1.00 1.00 H new ATOM 0 HG23 THR A 4 11.418 -7.492 -3.959 1.00 1.00 H new ATOM 54 N GLY A 5 11.800 -5.509 0.035 1.00 1.00 N ATOM 55 CA GLY A 5 12.444 -5.960 1.305 1.00 1.00 C ATOM 56 C GLY A 5 12.515 -4.860 2.367 1.00 1.00 C ATOM 57 O GLY A 5 12.100 -3.735 2.156 1.00 1.00 O ATOM 0 H GLY A 5 11.943 -4.526 -0.197 1.00 1.00 H new ATOM 0 HA2 GLY A 5 11.889 -6.808 1.706 1.00 1.00 H new ATOM 0 HA3 GLY A 5 13.452 -6.313 1.088 1.00 1.00 H new ATOM 61 N SER A 6 13.054 -5.251 3.498 1.00 1.00 N ATOM 62 CA SER A 6 13.217 -4.312 4.651 1.00 1.00 C ATOM 63 C SER A 6 14.062 -3.134 4.122 1.00 1.00 C ATOM 64 O SER A 6 13.801 -1.981 4.408 1.00 1.00 O ATOM 65 CB SER A 6 13.943 -5.049 5.788 1.00 1.00 C ATOM 66 OG SER A 6 14.111 -4.072 6.804 1.00 1.00 O ATOM 0 H SER A 6 13.393 -6.197 3.672 1.00 1.00 H new ATOM 0 HA SER A 6 12.265 -3.953 5.042 1.00 1.00 H new ATOM 0 HB2 SER A 6 13.359 -5.896 6.147 1.00 1.00 H new ATOM 0 HB3 SER A 6 14.903 -5.442 5.455 1.00 1.00 H new ATOM 0 HG SER A 6 14.909 -3.536 6.614 1.00 1.00 H new ATOM 72 N LYS A 7 15.062 -3.504 3.361 1.00 1.00 N ATOM 73 CA LYS A 7 16.010 -2.531 2.729 1.00 1.00 C ATOM 74 C LYS A 7 15.196 -1.428 2.042 1.00 1.00 C ATOM 75 O LYS A 7 15.485 -0.254 2.168 1.00 1.00 O ATOM 76 CB LYS A 7 16.880 -3.247 1.674 1.00 1.00 C ATOM 77 CG LYS A 7 17.508 -4.585 2.168 1.00 1.00 C ATOM 78 CD LYS A 7 18.420 -4.437 3.417 1.00 1.00 C ATOM 79 CE LYS A 7 17.599 -4.436 4.725 1.00 1.00 C ATOM 80 NZ LYS A 7 18.525 -4.488 5.890 1.00 1.00 N ATOM 0 H LYS A 7 15.268 -4.479 3.143 1.00 1.00 H new ATOM 0 HA LYS A 7 16.658 -2.106 3.495 1.00 1.00 H new ATOM 0 HB2 LYS A 7 16.271 -3.448 0.792 1.00 1.00 H new ATOM 0 HB3 LYS A 7 17.680 -2.576 1.363 1.00 1.00 H new ATOM 0 HG2 LYS A 7 16.706 -5.287 2.398 1.00 1.00 H new ATOM 0 HG3 LYS A 7 18.090 -5.022 1.357 1.00 1.00 H new ATOM 0 HD2 LYS A 7 19.141 -5.254 3.440 1.00 1.00 H new ATOM 0 HD3 LYS A 7 18.990 -3.511 3.344 1.00 1.00 H new ATOM 0 HE2 LYS A 7 16.980 -3.540 4.778 1.00 1.00 H new ATOM 0 HE3 LYS A 7 16.924 -5.292 4.744 1.00 1.00 H new ATOM 0 HZ1 LYS A 7 18.099 -3.985 6.694 1.00 1.00 H new ATOM 0 HZ2 LYS A 7 18.696 -5.479 6.153 1.00 1.00 H new ATOM 0 HZ3 LYS A 7 19.427 -4.036 5.637 1.00 1.00 H new ATOM 94 N ASP A 8 14.188 -1.872 1.331 1.00 1.00 N ATOM 95 CA ASP A 8 13.285 -0.944 0.591 1.00 1.00 C ATOM 96 C ASP A 8 12.521 -0.100 1.612 1.00 1.00 C ATOM 97 O ASP A 8 12.468 1.094 1.499 1.00 1.00 O ATOM 98 CB ASP A 8 12.292 -1.757 -0.237 1.00 1.00 C ATOM 99 CG ASP A 8 11.596 -0.830 -1.252 1.00 1.00 C ATOM 100 OD1 ASP A 8 12.284 -0.419 -2.172 1.00 1.00 O ATOM 101 OD2 ASP A 8 10.418 -0.579 -1.055 1.00 1.00 O ATOM 0 H ASP A 8 13.951 -2.859 1.232 1.00 1.00 H new ATOM 0 HA ASP A 8 13.865 -0.302 -0.072 1.00 1.00 H new ATOM 0 HB2 ASP A 8 12.809 -2.563 -0.758 1.00 1.00 H new ATOM 0 HB3 ASP A 8 11.552 -2.222 0.415 1.00 1.00 H new ATOM 106 N CYS A 9 11.954 -0.790 2.572 1.00 1.00 N ATOM 107 CA CYS A 9 11.166 -0.104 3.655 1.00 1.00 C ATOM 108 C CYS A 9 11.902 1.033 4.351 1.00 1.00 C ATOM 109 O CYS A 9 11.267 1.887 4.936 1.00 1.00 O ATOM 110 CB CYS A 9 10.756 -1.110 4.738 1.00 1.00 C ATOM 111 SG CYS A 9 9.313 -2.155 4.446 1.00 1.00 S ATOM 0 H CYS A 9 12.001 -1.805 2.656 1.00 1.00 H new ATOM 0 HA CYS A 9 10.305 0.321 3.139 1.00 1.00 H new ATOM 0 HB2 CYS A 9 11.608 -1.765 4.920 1.00 1.00 H new ATOM 0 HB3 CYS A 9 10.580 -0.552 5.658 1.00 1.00 H new ATOM 116 N TYR A 10 13.207 1.029 4.269 1.00 1.00 N ATOM 117 CA TYR A 10 14.041 2.094 4.904 1.00 1.00 C ATOM 118 C TYR A 10 13.832 3.516 4.356 1.00 1.00 C ATOM 119 O TYR A 10 13.775 4.455 5.125 1.00 1.00 O ATOM 120 CB TYR A 10 15.493 1.666 4.740 1.00 1.00 C ATOM 121 CG TYR A 10 15.831 0.398 5.569 1.00 1.00 C ATOM 122 CD1 TYR A 10 14.926 -0.190 6.436 1.00 1.00 C ATOM 123 CD2 TYR A 10 17.086 -0.150 5.447 1.00 1.00 C ATOM 124 CE1 TYR A 10 15.273 -1.313 7.155 1.00 1.00 C ATOM 125 CE2 TYR A 10 17.432 -1.275 6.166 1.00 1.00 C ATOM 126 CZ TYR A 10 16.526 -1.866 7.025 1.00 1.00 C ATOM 127 OH TYR A 10 16.864 -2.992 7.745 1.00 1.00 O ATOM 0 H TYR A 10 13.743 0.314 3.776 1.00 1.00 H new ATOM 0 HA TYR A 10 13.736 2.175 5.947 1.00 1.00 H new ATOM 0 HB2 TYR A 10 15.696 1.473 3.687 1.00 1.00 H new ATOM 0 HB3 TYR A 10 16.147 2.483 5.046 1.00 1.00 H new ATOM 0 HD1 TYR A 10 13.940 0.235 6.550 1.00 1.00 H new ATOM 0 HD2 TYR A 10 17.807 0.304 4.783 1.00 1.00 H new ATOM 0 HE1 TYR A 10 14.556 -1.763 7.826 1.00 1.00 H new ATOM 0 HE2 TYR A 10 18.420 -1.697 6.056 1.00 1.00 H new ATOM 0 HH TYR A 10 16.102 -3.269 8.296 1.00 1.00 H new ATOM 137 N ALA A 11 13.723 3.648 3.057 1.00 1.00 N ATOM 138 CA ALA A 11 13.519 5.001 2.452 1.00 1.00 C ATOM 139 C ALA A 11 12.202 5.659 2.934 1.00 1.00 C ATOM 140 O ALA A 11 12.236 6.806 3.346 1.00 1.00 O ATOM 141 CB ALA A 11 13.519 4.854 0.914 1.00 1.00 C ATOM 0 H ALA A 11 13.766 2.878 2.390 1.00 1.00 H new ATOM 0 HA ALA A 11 14.331 5.655 2.770 1.00 1.00 H new ATOM 0 HB1 ALA A 11 13.371 5.832 0.455 1.00 1.00 H new ATOM 0 HB2 ALA A 11 14.473 4.441 0.588 1.00 1.00 H new ATOM 0 HB3 ALA A 11 12.712 4.186 0.612 1.00 1.00 H new ATOM 147 N PRO A 12 11.084 4.955 2.897 1.00 1.00 N ATOM 148 CA PRO A 12 9.775 5.520 3.303 1.00 1.00 C ATOM 149 C PRO A 12 9.868 5.613 4.821 1.00 1.00 C ATOM 150 O PRO A 12 9.585 6.657 5.366 1.00 1.00 O ATOM 151 CB PRO A 12 8.742 4.517 2.785 1.00 1.00 C ATOM 152 CG PRO A 12 9.487 3.180 2.908 1.00 1.00 C ATOM 153 CD PRO A 12 10.935 3.537 2.479 1.00 1.00 C ATOM 0 HA PRO A 12 9.504 6.502 2.916 1.00 1.00 H new ATOM 0 HB2 PRO A 12 7.830 4.530 3.381 1.00 1.00 H new ATOM 0 HB3 PRO A 12 8.453 4.727 1.755 1.00 1.00 H new ATOM 0 HG2 PRO A 12 9.453 2.793 3.926 1.00 1.00 H new ATOM 0 HG3 PRO A 12 9.053 2.417 2.262 1.00 1.00 H new ATOM 0 HD2 PRO A 12 11.668 2.896 2.969 1.00 1.00 H new ATOM 0 HD3 PRO A 12 11.075 3.419 1.405 1.00 1.00 H new ATOM 161 N CYS A 13 10.259 4.523 5.439 1.00 1.00 N ATOM 162 CA CYS A 13 10.407 4.474 6.952 1.00 1.00 C ATOM 163 C CYS A 13 10.965 5.803 7.465 1.00 1.00 C ATOM 164 O CYS A 13 10.428 6.468 8.331 1.00 1.00 O ATOM 165 CB CYS A 13 11.362 3.342 7.297 1.00 1.00 C ATOM 166 SG CYS A 13 12.129 3.152 8.926 1.00 1.00 S ATOM 0 H CYS A 13 10.487 3.649 4.964 1.00 1.00 H new ATOM 0 HA CYS A 13 9.437 4.305 7.420 1.00 1.00 H new ATOM 0 HB2 CYS A 13 10.825 2.415 7.099 1.00 1.00 H new ATOM 0 HB3 CYS A 13 12.178 3.397 6.577 1.00 1.00 H new ATOM 171 N ARG A 14 12.077 6.101 6.850 1.00 1.00 N ATOM 172 CA ARG A 14 12.827 7.351 7.151 1.00 1.00 C ATOM 173 C ARG A 14 11.907 8.542 6.834 1.00 1.00 C ATOM 174 O ARG A 14 11.637 9.347 7.705 1.00 1.00 O ATOM 175 CB ARG A 14 14.075 7.373 6.295 1.00 1.00 C ATOM 176 CG ARG A 14 14.915 8.569 6.545 1.00 1.00 C ATOM 177 CD ARG A 14 16.193 8.518 5.693 1.00 1.00 C ATOM 178 NE ARG A 14 16.992 9.745 5.988 1.00 1.00 N ATOM 179 CZ ARG A 14 18.193 9.639 6.489 1.00 1.00 C ATOM 180 NH1 ARG A 14 18.327 9.476 7.775 1.00 1.00 N ATOM 181 NH2 ARG A 14 19.219 9.699 5.685 1.00 1.00 N ATOM 0 H ARG A 14 12.506 5.515 6.134 1.00 1.00 H new ATOM 0 HA ARG A 14 13.125 7.406 8.198 1.00 1.00 H new ATOM 0 HB2 ARG A 14 14.661 6.475 6.490 1.00 1.00 H new ATOM 0 HB3 ARG A 14 13.791 7.346 5.243 1.00 1.00 H new ATOM 0 HG2 ARG A 14 14.351 9.472 6.311 1.00 1.00 H new ATOM 0 HG3 ARG A 14 15.177 8.622 7.602 1.00 1.00 H new ATOM 0 HD2 ARG A 14 16.770 7.623 5.924 1.00 1.00 H new ATOM 0 HD3 ARG A 14 15.943 8.471 4.633 1.00 1.00 H new ATOM 0 HE ARG A 14 16.599 10.667 5.798 1.00 1.00 H new ATOM 0 HH11 ARG A 14 17.501 9.433 8.372 1.00 1.00 H new ATOM 0 HH12 ARG A 14 19.258 9.391 8.184 1.00 1.00 H new ATOM 0 HH21 ARG A 14 19.075 9.827 4.683 1.00 1.00 H new ATOM 0 HH22 ARG A 14 20.165 9.618 6.058 1.00 1.00 H new ATOM 195 N LYS A 15 11.466 8.594 5.597 1.00 1.00 N ATOM 196 CA LYS A 15 10.552 9.684 5.106 1.00 1.00 C ATOM 197 C LYS A 15 9.485 10.042 6.170 1.00 1.00 C ATOM 198 O LYS A 15 9.384 11.184 6.576 1.00 1.00 O ATOM 199 CB LYS A 15 9.876 9.192 3.790 1.00 1.00 C ATOM 200 CG LYS A 15 9.372 10.333 2.855 1.00 1.00 C ATOM 201 CD LYS A 15 8.327 11.266 3.518 1.00 1.00 C ATOM 202 CE LYS A 15 9.006 12.565 4.005 1.00 1.00 C ATOM 203 NZ LYS A 15 8.044 13.368 4.806 1.00 1.00 N ATOM 0 H LYS A 15 11.709 7.905 4.885 1.00 1.00 H new ATOM 0 HA LYS A 15 11.129 10.589 4.917 1.00 1.00 H new ATOM 0 HB2 LYS A 15 10.587 8.576 3.240 1.00 1.00 H new ATOM 0 HB3 LYS A 15 9.032 8.552 4.047 1.00 1.00 H new ATOM 0 HG2 LYS A 15 10.225 10.929 2.532 1.00 1.00 H new ATOM 0 HG3 LYS A 15 8.935 9.891 1.960 1.00 1.00 H new ATOM 0 HD2 LYS A 15 7.538 11.505 2.805 1.00 1.00 H new ATOM 0 HD3 LYS A 15 7.855 10.757 4.358 1.00 1.00 H new ATOM 0 HE2 LYS A 15 9.882 12.324 4.607 1.00 1.00 H new ATOM 0 HE3 LYS A 15 9.356 13.145 3.151 1.00 1.00 H new ATOM 0 HZ1 LYS A 15 8.507 14.241 5.131 1.00 1.00 H new ATOM 0 HZ2 LYS A 15 7.221 13.610 4.219 1.00 1.00 H new ATOM 0 HZ3 LYS A 15 7.731 12.815 5.629 1.00 1.00 H new ATOM 217 N GLN A 16 8.722 9.061 6.598 1.00 1.00 N ATOM 218 CA GLN A 16 7.665 9.330 7.621 1.00 1.00 C ATOM 219 C GLN A 16 8.199 9.641 9.009 1.00 1.00 C ATOM 220 O GLN A 16 7.878 10.672 9.568 1.00 1.00 O ATOM 221 CB GLN A 16 6.677 8.112 7.783 1.00 1.00 C ATOM 222 CG GLN A 16 7.354 6.741 7.621 1.00 1.00 C ATOM 223 CD GLN A 16 6.349 5.624 7.925 1.00 1.00 C ATOM 224 OE1 GLN A 16 5.329 5.484 7.277 1.00 1.00 O ATOM 225 NE2 GLN A 16 6.601 4.801 8.908 1.00 1.00 N ATOM 0 H GLN A 16 8.787 8.093 6.284 1.00 1.00 H new ATOM 0 HA GLN A 16 7.156 10.211 7.230 1.00 1.00 H new ATOM 0 HB2 GLN A 16 6.210 8.163 8.767 1.00 1.00 H new ATOM 0 HB3 GLN A 16 5.879 8.203 7.046 1.00 1.00 H new ATOM 0 HG2 GLN A 16 7.736 6.632 6.606 1.00 1.00 H new ATOM 0 HG3 GLN A 16 8.209 6.666 8.293 1.00 1.00 H new ATOM 0 HE21 GLN A 16 7.453 4.909 9.458 1.00 1.00 H new ATOM 0 HE22 GLN A 16 5.946 4.050 9.125 1.00 1.00 H new ATOM 234 N THR A 17 8.997 8.742 9.522 1.00 1.00 N ATOM 235 CA THR A 17 9.561 8.934 10.875 1.00 1.00 C ATOM 236 C THR A 17 11.009 8.470 11.076 1.00 1.00 C ATOM 237 O THR A 17 11.831 9.233 11.549 1.00 1.00 O ATOM 238 CB THR A 17 8.549 8.220 11.826 1.00 1.00 C ATOM 239 OG1 THR A 17 9.200 7.984 13.065 1.00 1.00 O ATOM 240 CG2 THR A 17 8.074 6.845 11.280 1.00 1.00 C ATOM 0 H THR A 17 9.279 7.881 9.054 1.00 1.00 H new ATOM 0 HA THR A 17 9.663 9.999 11.085 1.00 1.00 H new ATOM 0 HB THR A 17 7.677 8.867 11.921 1.00 1.00 H new ATOM 0 HG1 THR A 17 8.871 7.146 13.453 1.00 1.00 H new ATOM 0 HG21 THR A 17 7.373 6.397 11.984 1.00 1.00 H new ATOM 0 HG22 THR A 17 7.582 6.986 10.317 1.00 1.00 H new ATOM 0 HG23 THR A 17 8.934 6.186 11.155 1.00 1.00 H new ATOM 248 N GLY A 18 11.271 7.244 10.712 1.00 1.00 N ATOM 249 CA GLY A 18 12.642 6.670 10.867 1.00 1.00 C ATOM 250 C GLY A 18 12.502 5.512 11.848 1.00 1.00 C ATOM 251 O GLY A 18 13.001 5.552 12.958 1.00 1.00 O ATOM 0 H GLY A 18 10.585 6.606 10.308 1.00 1.00 H new ATOM 0 HA2 GLY A 18 13.032 6.325 9.909 1.00 1.00 H new ATOM 0 HA3 GLY A 18 13.339 7.419 11.244 1.00 1.00 H new ATOM 255 N CYS A 19 11.810 4.510 11.377 1.00 1.00 N ATOM 256 CA CYS A 19 11.550 3.273 12.176 1.00 1.00 C ATOM 257 C CYS A 19 12.873 2.479 12.345 1.00 1.00 C ATOM 258 O CYS A 19 13.822 2.743 11.630 1.00 1.00 O ATOM 259 CB CYS A 19 10.513 2.454 11.406 1.00 1.00 C ATOM 260 SG CYS A 19 11.139 1.680 9.895 1.00 1.00 S ATOM 0 H CYS A 19 11.401 4.496 10.443 1.00 1.00 H new ATOM 0 HA CYS A 19 11.177 3.509 13.172 1.00 1.00 H new ATOM 0 HB2 CYS A 19 10.123 1.676 12.062 1.00 1.00 H new ATOM 0 HB3 CYS A 19 9.676 3.102 11.147 1.00 1.00 H new ATOM 265 N PRO A 20 12.916 1.537 13.265 1.00 1.00 N ATOM 266 CA PRO A 20 14.133 0.736 13.557 1.00 1.00 C ATOM 267 C PRO A 20 14.172 -0.604 12.820 1.00 1.00 C ATOM 268 O PRO A 20 15.089 -0.863 12.064 1.00 1.00 O ATOM 269 CB PRO A 20 14.077 0.627 15.071 1.00 1.00 C ATOM 270 CG PRO A 20 12.547 0.457 15.366 1.00 1.00 C ATOM 271 CD PRO A 20 11.806 1.148 14.177 1.00 1.00 C ATOM 0 HA PRO A 20 15.058 1.191 13.202 1.00 1.00 H new ATOM 0 HB2 PRO A 20 14.653 -0.224 15.434 1.00 1.00 H new ATOM 0 HB3 PRO A 20 14.483 1.516 15.553 1.00 1.00 H new ATOM 0 HG2 PRO A 20 12.277 -0.597 15.436 1.00 1.00 H new ATOM 0 HG3 PRO A 20 12.278 0.919 16.316 1.00 1.00 H new ATOM 0 HD2 PRO A 20 11.104 0.470 13.691 1.00 1.00 H new ATOM 0 HD3 PRO A 20 11.234 2.015 14.508 1.00 1.00 H new ATOM 279 N ASN A 21 13.174 -1.418 13.068 1.00 1.00 N ATOM 280 CA ASN A 21 13.054 -2.759 12.451 1.00 1.00 C ATOM 281 C ASN A 21 11.771 -2.851 11.613 1.00 1.00 C ATOM 282 O ASN A 21 10.708 -3.113 12.139 1.00 1.00 O ATOM 283 CB ASN A 21 13.050 -3.815 13.580 1.00 1.00 C ATOM 284 CG ASN A 21 12.883 -5.220 12.982 1.00 1.00 C ATOM 285 OD1 ASN A 21 13.714 -5.698 12.238 1.00 1.00 O ATOM 286 ND2 ASN A 21 11.816 -5.910 13.282 1.00 1.00 N ATOM 0 H ASN A 21 12.409 -1.188 13.702 1.00 1.00 H new ATOM 0 HA ASN A 21 13.896 -2.940 11.783 1.00 1.00 H new ATOM 0 HB2 ASN A 21 13.980 -3.759 14.145 1.00 1.00 H new ATOM 0 HB3 ASN A 21 12.240 -3.609 14.279 1.00 1.00 H new ATOM 0 HD21 ASN A 21 11.686 -6.843 12.892 1.00 1.00 H new ATOM 0 HD22 ASN A 21 11.113 -5.516 13.907 1.00 1.00 H new ATOM 293 N ALA A 22 11.917 -2.632 10.332 1.00 1.00 N ATOM 294 CA ALA A 22 10.740 -2.694 9.412 1.00 1.00 C ATOM 295 C ALA A 22 10.769 -3.993 8.605 1.00 1.00 C ATOM 296 O ALA A 22 11.809 -4.594 8.421 1.00 1.00 O ATOM 297 CB ALA A 22 10.796 -1.496 8.464 1.00 1.00 C ATOM 0 H ALA A 22 12.805 -2.412 9.881 1.00 1.00 H new ATOM 0 HA ALA A 22 9.819 -2.668 9.994 1.00 1.00 H new ATOM 0 HB1 ALA A 22 9.943 -1.528 7.786 1.00 1.00 H new ATOM 0 HB2 ALA A 22 10.766 -0.573 9.042 1.00 1.00 H new ATOM 0 HB3 ALA A 22 11.720 -1.532 7.886 1.00 1.00 H new ATOM 303 N LYS A 23 9.602 -4.374 8.158 1.00 1.00 N ATOM 304 CA LYS A 23 9.428 -5.617 7.348 1.00 1.00 C ATOM 305 C LYS A 23 8.722 -5.183 6.059 1.00 1.00 C ATOM 306 O LYS A 23 8.085 -4.151 6.049 1.00 1.00 O ATOM 307 CB LYS A 23 8.572 -6.606 8.180 1.00 1.00 C ATOM 308 CG LYS A 23 8.449 -8.003 7.518 1.00 1.00 C ATOM 309 CD LYS A 23 9.577 -9.004 7.921 1.00 1.00 C ATOM 310 CE LYS A 23 11.009 -8.543 7.562 1.00 1.00 C ATOM 311 NZ LYS A 23 11.513 -7.534 8.539 1.00 1.00 N ATOM 0 H LYS A 23 8.737 -3.860 8.326 1.00 1.00 H new ATOM 0 HA LYS A 23 10.365 -6.116 7.099 1.00 1.00 H new ATOM 0 HB2 LYS A 23 9.014 -6.717 9.170 1.00 1.00 H new ATOM 0 HB3 LYS A 23 7.576 -6.187 8.320 1.00 1.00 H new ATOM 0 HG2 LYS A 23 7.484 -8.435 7.783 1.00 1.00 H new ATOM 0 HG3 LYS A 23 8.457 -7.881 6.435 1.00 1.00 H new ATOM 0 HD2 LYS A 23 9.524 -9.176 8.996 1.00 1.00 H new ATOM 0 HD3 LYS A 23 9.385 -9.961 7.435 1.00 1.00 H new ATOM 0 HE2 LYS A 23 11.678 -9.404 7.547 1.00 1.00 H new ATOM 0 HE3 LYS A 23 11.016 -8.116 6.559 1.00 1.00 H new ATOM 0 HZ1 LYS A 23 11.764 -6.659 8.036 1.00 1.00 H new ATOM 0 HZ2 LYS A 23 10.773 -7.330 9.240 1.00 1.00 H new ATOM 0 HZ3 LYS A 23 12.354 -7.909 9.022 1.00 1.00 H new ATOM 325 N CYS A 24 8.849 -5.960 5.013 1.00 1.00 N ATOM 326 CA CYS A 24 8.187 -5.599 3.716 1.00 1.00 C ATOM 327 C CYS A 24 7.353 -6.687 3.021 1.00 1.00 C ATOM 328 O CYS A 24 7.584 -7.866 3.212 1.00 1.00 O ATOM 329 CB CYS A 24 9.259 -5.150 2.737 1.00 1.00 C ATOM 330 SG CYS A 24 8.714 -5.136 1.018 1.00 1.00 S ATOM 0 H CYS A 24 9.382 -6.830 4.998 1.00 1.00 H new ATOM 0 HA CYS A 24 7.471 -4.825 3.991 1.00 1.00 H new ATOM 0 HB2 CYS A 24 9.592 -4.149 3.011 1.00 1.00 H new ATOM 0 HB3 CYS A 24 10.122 -5.810 2.830 1.00 1.00 H new ATOM 335 N ILE A 25 6.408 -6.221 2.230 1.00 1.00 N ATOM 336 CA ILE A 25 5.495 -7.093 1.448 1.00 1.00 C ATOM 337 C ILE A 25 5.483 -6.556 0.000 1.00 1.00 C ATOM 338 O ILE A 25 5.667 -5.382 -0.267 1.00 1.00 O ATOM 339 CB ILE A 25 4.023 -7.055 1.973 1.00 1.00 C ATOM 340 CG1 ILE A 25 3.930 -7.184 3.521 1.00 1.00 C ATOM 341 CG2 ILE A 25 3.207 -8.195 1.288 1.00 1.00 C ATOM 342 CD1 ILE A 25 4.441 -8.537 4.059 1.00 1.00 C ATOM 0 H ILE A 25 6.235 -5.225 2.097 1.00 1.00 H new ATOM 0 HA ILE A 25 5.853 -8.119 1.528 1.00 1.00 H new ATOM 0 HB ILE A 25 3.606 -6.081 1.717 1.00 1.00 H new ATOM 0 HG12 ILE A 25 4.505 -6.379 3.980 1.00 1.00 H new ATOM 0 HG13 ILE A 25 2.893 -7.049 3.827 1.00 1.00 H new ATOM 0 HG21 ILE A 25 2.179 -8.174 1.650 1.00 1.00 H new ATOM 0 HG22 ILE A 25 3.215 -8.049 0.208 1.00 1.00 H new ATOM 0 HG23 ILE A 25 3.657 -9.159 1.527 1.00 1.00 H new ATOM 0 HD11 ILE A 25 4.346 -8.556 5.145 1.00 1.00 H new ATOM 0 HD12 ILE A 25 3.851 -9.346 3.629 1.00 1.00 H new ATOM 0 HD13 ILE A 25 5.488 -8.666 3.784 1.00 1.00 H new ATOM 354 N ASN A 26 5.212 -7.481 -0.870 1.00 1.00 N ATOM 355 CA ASN A 26 5.152 -7.204 -2.335 1.00 1.00 C ATOM 356 C ASN A 26 3.936 -6.316 -2.672 1.00 1.00 C ATOM 357 O ASN A 26 3.771 -5.881 -3.793 1.00 1.00 O ATOM 358 CB ASN A 26 5.101 -8.599 -3.000 1.00 1.00 C ATOM 359 CG ASN A 26 4.435 -8.574 -4.373 1.00 1.00 C ATOM 360 OD1 ASN A 26 3.261 -9.131 -4.458 1.00 1.00 O flip ATOM 361 ND2 ASN A 26 4.956 -8.062 -5.345 1.00 1.00 N flip ATOM 0 H ASN A 26 5.023 -8.452 -0.622 1.00 1.00 H new ATOM 0 HA ASN A 26 6.010 -6.641 -2.701 1.00 1.00 H new ATOM 0 HB2 ASN A 26 6.115 -8.987 -3.100 1.00 1.00 H new ATOM 0 HB3 ASN A 26 4.559 -9.287 -2.351 1.00 1.00 H new ATOM 0 HD21 ASN A 26 5.876 -7.630 -5.262 1.00 1.00 H new ATOM 0 HD22 ASN A 26 4.473 -8.065 -6.243 1.00 1.00 H new ATOM 368 N LYS A 27 3.130 -6.078 -1.671 1.00 1.00 N ATOM 369 CA LYS A 27 1.920 -5.247 -1.790 1.00 1.00 C ATOM 370 C LYS A 27 2.118 -3.914 -1.061 1.00 1.00 C ATOM 371 O LYS A 27 1.604 -2.897 -1.486 1.00 1.00 O ATOM 372 CB LYS A 27 0.721 -5.931 -1.143 1.00 1.00 C ATOM 373 CG LYS A 27 0.635 -7.480 -1.335 1.00 1.00 C ATOM 374 CD LYS A 27 0.964 -7.972 -2.757 1.00 1.00 C ATOM 375 CE LYS A 27 0.172 -7.203 -3.801 1.00 1.00 C ATOM 376 NZ LYS A 27 0.368 -7.817 -5.145 1.00 1.00 N ATOM 0 H LYS A 27 3.280 -6.451 -0.733 1.00 1.00 H new ATOM 0 HA LYS A 27 1.742 -5.092 -2.854 1.00 1.00 H new ATOM 0 HB2 LYS A 27 0.738 -5.717 -0.074 1.00 1.00 H new ATOM 0 HB3 LYS A 27 -0.188 -5.483 -1.544 1.00 1.00 H new ATOM 0 HG2 LYS A 27 1.318 -7.958 -0.633 1.00 1.00 H new ATOM 0 HG3 LYS A 27 -0.371 -7.809 -1.075 1.00 1.00 H new ATOM 0 HD2 LYS A 27 2.031 -7.855 -2.947 1.00 1.00 H new ATOM 0 HD3 LYS A 27 0.740 -9.036 -2.838 1.00 1.00 H new ATOM 0 HE2 LYS A 27 -0.887 -7.207 -3.542 1.00 1.00 H new ATOM 0 HE3 LYS A 27 0.493 -6.161 -3.818 1.00 1.00 H new ATOM 0 HZ1 LYS A 27 0.389 -7.070 -5.868 1.00 1.00 H new ATOM 0 HZ2 LYS A 27 1.267 -8.339 -5.160 1.00 1.00 H new ATOM 0 HZ3 LYS A 27 -0.416 -8.471 -5.346 1.00 1.00 H new ATOM 390 N SER A 28 2.864 -3.968 0.004 1.00 1.00 N ATOM 391 CA SER A 28 3.124 -2.737 0.817 1.00 1.00 C ATOM 392 C SER A 28 4.196 -3.031 1.858 1.00 1.00 C ATOM 393 O SER A 28 4.626 -4.155 2.019 1.00 1.00 O ATOM 394 CB SER A 28 1.799 -2.317 1.506 1.00 1.00 C ATOM 395 OG SER A 28 2.093 -1.113 2.198 1.00 1.00 O ATOM 0 H SER A 28 3.311 -4.816 0.354 1.00 1.00 H new ATOM 0 HA SER A 28 3.477 -1.926 0.180 1.00 1.00 H new ATOM 0 HB2 SER A 28 1.007 -2.164 0.773 1.00 1.00 H new ATOM 0 HB3 SER A 28 1.453 -3.089 2.193 1.00 1.00 H new ATOM 0 HG SER A 28 1.288 -0.794 2.656 1.00 1.00 H new ATOM 401 N CYS A 29 4.598 -1.997 2.540 1.00 1.00 N ATOM 402 CA CYS A 29 5.626 -2.145 3.588 1.00 1.00 C ATOM 403 C CYS A 29 4.998 -2.117 4.983 1.00 1.00 C ATOM 404 O CYS A 29 3.873 -1.699 5.170 1.00 1.00 O ATOM 405 CB CYS A 29 6.646 -1.031 3.501 1.00 1.00 C ATOM 406 SG CYS A 29 7.785 -0.916 4.904 1.00 1.00 S ATOM 0 H CYS A 29 4.250 -1.047 2.409 1.00 1.00 H new ATOM 0 HA CYS A 29 6.113 -3.107 3.426 1.00 1.00 H new ATOM 0 HB2 CYS A 29 7.230 -1.165 2.590 1.00 1.00 H new ATOM 0 HB3 CYS A 29 6.117 -0.083 3.404 1.00 1.00 H new ATOM 411 N LYS A 30 5.795 -2.582 5.905 1.00 1.00 N ATOM 412 CA LYS A 30 5.422 -2.663 7.347 1.00 1.00 C ATOM 413 C LYS A 30 6.476 -1.909 8.166 1.00 1.00 C ATOM 414 O LYS A 30 7.652 -2.208 8.092 1.00 1.00 O ATOM 415 CB LYS A 30 5.351 -4.165 7.746 1.00 1.00 C ATOM 416 CG LYS A 30 5.325 -4.377 9.291 1.00 1.00 C ATOM 417 CD LYS A 30 4.138 -3.656 9.979 1.00 1.00 C ATOM 418 CE LYS A 30 2.804 -4.289 9.552 1.00 1.00 C ATOM 419 NZ LYS A 30 1.674 -3.588 10.225 1.00 1.00 N ATOM 0 H LYS A 30 6.735 -2.925 5.707 1.00 1.00 H new ATOM 0 HA LYS A 30 4.451 -2.206 7.539 1.00 1.00 H new ATOM 0 HB2 LYS A 30 4.459 -4.611 7.307 1.00 1.00 H new ATOM 0 HB3 LYS A 30 6.209 -4.689 7.326 1.00 1.00 H new ATOM 0 HG2 LYS A 30 5.269 -5.444 9.505 1.00 1.00 H new ATOM 0 HG3 LYS A 30 6.260 -4.015 9.718 1.00 1.00 H new ATOM 0 HD2 LYS A 30 4.246 -3.717 11.062 1.00 1.00 H new ATOM 0 HD3 LYS A 30 4.146 -2.598 9.717 1.00 1.00 H new ATOM 0 HE2 LYS A 30 2.691 -4.225 8.470 1.00 1.00 H new ATOM 0 HE3 LYS A 30 2.794 -5.348 9.812 1.00 1.00 H new ATOM 0 HZ1 LYS A 30 0.774 -4.020 9.933 1.00 1.00 H new ATOM 0 HZ2 LYS A 30 1.779 -3.671 11.256 1.00 1.00 H new ATOM 0 HZ3 LYS A 30 1.679 -2.583 9.956 1.00 1.00 H new ATOM 433 N CYS A 31 5.996 -0.955 8.922 1.00 1.00 N ATOM 434 CA CYS A 31 6.875 -0.113 9.792 1.00 1.00 C ATOM 435 C CYS A 31 6.614 -0.456 11.260 1.00 1.00 C ATOM 436 O CYS A 31 5.595 -1.030 11.597 1.00 1.00 O ATOM 437 CB CYS A 31 6.563 1.357 9.550 1.00 1.00 C ATOM 438 SG CYS A 31 6.923 2.452 10.943 1.00 1.00 S ATOM 0 H CYS A 31 5.005 -0.718 8.974 1.00 1.00 H new ATOM 0 HA CYS A 31 7.921 -0.307 9.554 1.00 1.00 H new ATOM 0 HB2 CYS A 31 7.131 1.696 8.684 1.00 1.00 H new ATOM 0 HB3 CYS A 31 5.507 1.452 9.296 1.00 1.00 H new ATOM 443 N TYR A 32 7.557 -0.085 12.088 1.00 1.00 N ATOM 444 CA TYR A 32 7.504 -0.315 13.526 1.00 1.00 C ATOM 445 C TYR A 32 7.303 0.990 14.229 1.00 1.00 C ATOM 446 O TYR A 32 6.245 1.272 14.753 1.00 1.00 O ATOM 447 CB TYR A 32 8.818 -1.010 13.785 1.00 1.00 C ATOM 448 CG TYR A 32 8.680 -2.519 14.076 1.00 1.00 C ATOM 449 CD1 TYR A 32 7.693 -3.279 13.464 1.00 1.00 C ATOM 450 CD2 TYR A 32 9.557 -3.143 14.937 1.00 1.00 C ATOM 451 CE1 TYR A 32 7.592 -4.630 13.708 1.00 1.00 C ATOM 452 CE2 TYR A 32 9.454 -4.500 15.182 1.00 1.00 C ATOM 453 CZ TYR A 32 8.469 -5.253 14.568 1.00 1.00 C ATOM 454 OH TYR A 32 8.368 -6.606 14.811 1.00 1.00 O ATOM 0 H TYR A 32 8.404 0.396 11.784 1.00 1.00 H new ATOM 0 HA TYR A 32 6.678 -0.924 13.895 1.00 1.00 H new ATOM 0 HB2 TYR A 32 9.466 -0.875 12.919 1.00 1.00 H new ATOM 0 HB3 TYR A 32 9.311 -0.530 14.631 1.00 1.00 H new ATOM 0 HD1 TYR A 32 6.996 -2.805 12.789 1.00 1.00 H new ATOM 0 HD2 TYR A 32 10.330 -2.568 15.424 1.00 1.00 H new ATOM 0 HE1 TYR A 32 6.819 -5.206 13.221 1.00 1.00 H new ATOM 0 HE2 TYR A 32 10.148 -4.976 15.858 1.00 1.00 H new ATOM 0 HH TYR A 32 9.067 -6.878 15.441 1.00 1.00 H new ATOM 464 N GLY A 33 8.363 1.731 14.211 1.00 1.00 N ATOM 465 CA GLY A 33 8.497 3.024 14.777 1.00 1.00 C ATOM 466 C GLY A 33 7.635 4.202 14.271 1.00 1.00 C ATOM 467 O GLY A 33 8.128 5.308 14.155 1.00 1.00 O ATOM 0 H GLY A 33 9.224 1.417 13.763 1.00 1.00 H new ATOM 0 HA2 GLY A 33 8.310 2.926 15.846 1.00 1.00 H new ATOM 0 HA3 GLY A 33 9.540 3.318 14.661 1.00 1.00 H new ATOM 471 N CYS A 34 6.388 3.933 13.990 1.00 1.00 N ATOM 472 CA CYS A 34 5.409 4.926 13.491 1.00 1.00 C ATOM 473 C CYS A 34 4.185 4.959 14.414 1.00 1.00 C ATOM 474 O CYS A 34 3.823 5.980 14.962 1.00 1.00 O ATOM 475 CB CYS A 34 5.053 4.500 12.069 1.00 1.00 C ATOM 476 SG CYS A 34 5.109 2.712 11.795 1.00 1.00 S ATOM 0 H CYS A 34 5.991 2.999 14.097 1.00 1.00 H new ATOM 0 HA CYS A 34 5.813 5.938 13.483 1.00 1.00 H new ATOM 0 HB2 CYS A 34 4.052 4.861 11.833 1.00 1.00 H new ATOM 0 HB3 CYS A 34 5.739 4.985 11.374 1.00 1.00 H new HETATM 481 N NH2 A 35 3.520 3.851 14.613 1.00 1.00 N TER 484 NH2 A 35