USER MOD reduce.3.24.130724 H: found=0, std=0, add=236, rem=0, adj=15 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 6 SER OG : rot 95:sc= 0.00873 USER MOD Set 1.2: A 7 LYS NZ :NH3+ -111:sc= 0.48 (180deg=-0.00706) USER MOD Set 1.3: A 10 TYR OH : rot -145:sc= 0.499 USER MOD Set 1.4: A 21 ASN :FLIP amide:sc= -0.644 F(o=-0.34,f=0.34) USER MOD Set 2.1: A 1 VAL N :NH3+ -119:sc= -0.125 (180deg=-0.272) USER MOD Set 2.2: A 28 SER OG : rot 180:sc= -0.0585 USER MOD Single : A 2 SER OG : rot 41:sc= 0.473 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ -142:sc= -2.5 (180deg=-4.76!) USER MOD Single : A 16 GLN : amide:sc= -0.0454 K(o=-0.045,f=-1.8) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ -116:sc= -4.16! (180deg=-7.4!) USER MOD Single : A 26 ASN :FLIP amide:sc= -0.0314 F(o=-1.1,f=-0.031) USER MOD Single : A 27 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0922) USER MOD Single : A 30 LYS NZ :NH3+ -146:sc= 0.895 (180deg=-0.748!) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 1.762 0.181 -1.223 1.00 1.00 N ATOM 2 CA VAL A 1 3.119 0.705 -1.558 1.00 1.00 C ATOM 3 C VAL A 1 4.096 -0.472 -1.645 1.00 1.00 C ATOM 4 O VAL A 1 5.035 -0.604 -0.887 1.00 1.00 O ATOM 5 CB VAL A 1 3.519 1.754 -0.446 1.00 1.00 C ATOM 6 CG1 VAL A 1 3.543 1.137 0.963 1.00 1.00 C ATOM 7 CG2 VAL A 1 4.885 2.408 -0.768 1.00 1.00 C ATOM 0 H1 VAL A 1 1.099 0.419 -1.988 1.00 1.00 H new ATOM 0 H2 VAL A 1 1.806 -0.852 -1.112 1.00 1.00 H new ATOM 0 H3 VAL A 1 1.433 0.611 -0.335 1.00 1.00 H new ATOM 0 HA VAL A 1 3.139 1.210 -2.524 1.00 1.00 H new ATOM 0 HB VAL A 1 2.747 2.523 -0.451 1.00 1.00 H new ATOM 0 HG11 VAL A 1 3.824 1.900 1.689 1.00 1.00 H new ATOM 0 HG12 VAL A 1 2.554 0.749 1.207 1.00 1.00 H new ATOM 0 HG13 VAL A 1 4.269 0.324 0.992 1.00 1.00 H new ATOM 0 HG21 VAL A 1 5.138 3.126 0.012 1.00 1.00 H new ATOM 0 HG22 VAL A 1 5.655 1.638 -0.816 1.00 1.00 H new ATOM 0 HG23 VAL A 1 4.825 2.921 -1.728 1.00 1.00 H new ATOM 19 N SER A 2 3.807 -1.319 -2.605 1.00 1.00 N ATOM 20 CA SER A 2 4.624 -2.548 -2.870 1.00 1.00 C ATOM 21 C SER A 2 6.127 -2.325 -2.717 1.00 1.00 C ATOM 22 O SER A 2 6.695 -1.463 -3.356 1.00 1.00 O ATOM 23 CB SER A 2 4.305 -3.044 -4.297 1.00 1.00 C ATOM 24 OG SER A 2 4.589 -1.948 -5.160 1.00 1.00 O ATOM 0 H SER A 2 3.013 -1.205 -3.236 1.00 1.00 H new ATOM 0 HA SER A 2 4.355 -3.293 -2.121 1.00 1.00 H new ATOM 0 HB2 SER A 2 4.912 -3.912 -4.554 1.00 1.00 H new ATOM 0 HB3 SER A 2 3.262 -3.348 -4.381 1.00 1.00 H new ATOM 0 HG SER A 2 5.414 -1.507 -4.868 1.00 1.00 H new ATOM 30 N CYS A 3 6.709 -3.120 -1.853 1.00 1.00 N ATOM 31 CA CYS A 3 8.184 -3.008 -1.599 1.00 1.00 C ATOM 32 C CYS A 3 8.867 -4.342 -1.922 1.00 1.00 C ATOM 33 O CYS A 3 8.226 -5.237 -2.438 1.00 1.00 O ATOM 34 CB CYS A 3 8.369 -2.624 -0.130 1.00 1.00 C ATOM 35 SG CYS A 3 7.523 -3.727 1.002 1.00 1.00 S ATOM 0 H CYS A 3 6.230 -3.841 -1.313 1.00 1.00 H new ATOM 0 HA CYS A 3 8.640 -2.249 -2.234 1.00 1.00 H new ATOM 0 HB2 CYS A 3 9.433 -2.619 0.106 1.00 1.00 H new ATOM 0 HB3 CYS A 3 8.004 -1.608 0.022 1.00 1.00 H new ATOM 40 N THR A 4 10.138 -4.451 -1.618 1.00 1.00 N ATOM 41 CA THR A 4 10.870 -5.728 -1.907 1.00 1.00 C ATOM 42 C THR A 4 11.352 -6.389 -0.613 1.00 1.00 C ATOM 43 O THR A 4 11.188 -7.581 -0.429 1.00 1.00 O ATOM 44 CB THR A 4 12.069 -5.398 -2.817 1.00 1.00 C ATOM 45 OG1 THR A 4 11.491 -4.781 -3.959 1.00 1.00 O ATOM 46 CG2 THR A 4 12.730 -6.673 -3.374 1.00 1.00 C ATOM 0 H THR A 4 10.699 -3.717 -1.185 1.00 1.00 H new ATOM 0 HA THR A 4 10.200 -6.430 -2.403 1.00 1.00 H new ATOM 0 HB THR A 4 12.800 -4.810 -2.261 1.00 1.00 H new ATOM 0 HG1 THR A 4 12.198 -4.537 -4.592 1.00 1.00 H new ATOM 0 HG21 THR A 4 13.571 -6.398 -4.011 1.00 1.00 H new ATOM 0 HG22 THR A 4 13.086 -7.289 -2.548 1.00 1.00 H new ATOM 0 HG23 THR A 4 12.001 -7.235 -3.958 1.00 1.00 H new ATOM 54 N GLY A 5 11.930 -5.588 0.227 1.00 1.00 N ATOM 55 CA GLY A 5 12.449 -6.093 1.534 1.00 1.00 C ATOM 56 C GLY A 5 12.473 -4.979 2.582 1.00 1.00 C ATOM 57 O GLY A 5 12.060 -3.866 2.314 1.00 1.00 O ATOM 0 H GLY A 5 12.070 -4.590 0.068 1.00 1.00 H new ATOM 0 HA2 GLY A 5 11.824 -6.914 1.885 1.00 1.00 H new ATOM 0 HA3 GLY A 5 13.454 -6.493 1.400 1.00 1.00 H new ATOM 61 N SER A 6 12.956 -5.324 3.753 1.00 1.00 N ATOM 62 CA SER A 6 13.052 -4.337 4.878 1.00 1.00 C ATOM 63 C SER A 6 13.783 -3.111 4.312 1.00 1.00 C ATOM 64 O SER A 6 13.279 -2.007 4.366 1.00 1.00 O ATOM 65 CB SER A 6 13.852 -4.966 6.034 1.00 1.00 C ATOM 66 OG SER A 6 13.949 -3.934 7.006 1.00 1.00 O ATOM 0 H SER A 6 13.292 -6.260 3.980 1.00 1.00 H new ATOM 0 HA SER A 6 12.073 -4.055 5.265 1.00 1.00 H new ATOM 0 HB2 SER A 6 13.345 -5.843 6.436 1.00 1.00 H new ATOM 0 HB3 SER A 6 14.838 -5.292 5.702 1.00 1.00 H new ATOM 0 HG SER A 6 13.230 -4.036 7.664 1.00 1.00 H new ATOM 72 N LYS A 7 14.957 -3.392 3.795 1.00 1.00 N ATOM 73 CA LYS A 7 15.869 -2.374 3.171 1.00 1.00 C ATOM 74 C LYS A 7 15.078 -1.400 2.283 1.00 1.00 C ATOM 75 O LYS A 7 15.319 -0.210 2.272 1.00 1.00 O ATOM 76 CB LYS A 7 16.927 -3.087 2.313 1.00 1.00 C ATOM 77 CG LYS A 7 17.650 -4.269 3.031 1.00 1.00 C ATOM 78 CD LYS A 7 18.399 -3.857 4.329 1.00 1.00 C ATOM 79 CE LYS A 7 17.449 -3.839 5.541 1.00 1.00 C ATOM 80 NZ LYS A 7 18.216 -3.534 6.786 1.00 1.00 N ATOM 0 H LYS A 7 15.340 -4.337 3.780 1.00 1.00 H new ATOM 0 HA LYS A 7 16.350 -1.811 3.971 1.00 1.00 H new ATOM 0 HB2 LYS A 7 16.450 -3.465 1.409 1.00 1.00 H new ATOM 0 HB3 LYS A 7 17.674 -2.358 1.998 1.00 1.00 H new ATOM 0 HG2 LYS A 7 16.915 -5.036 3.276 1.00 1.00 H new ATOM 0 HG3 LYS A 7 18.363 -4.719 2.340 1.00 1.00 H new ATOM 0 HD2 LYS A 7 19.217 -4.553 4.516 1.00 1.00 H new ATOM 0 HD3 LYS A 7 18.843 -2.870 4.198 1.00 1.00 H new ATOM 0 HE2 LYS A 7 16.670 -3.092 5.392 1.00 1.00 H new ATOM 0 HE3 LYS A 7 16.951 -4.804 5.638 1.00 1.00 H new ATOM 0 HZ1 LYS A 7 18.245 -4.379 7.392 1.00 1.00 H new ATOM 0 HZ2 LYS A 7 19.186 -3.253 6.536 1.00 1.00 H new ATOM 0 HZ3 LYS A 7 17.752 -2.757 7.298 1.00 1.00 H new ATOM 94 N ASP A 8 14.151 -1.967 1.557 1.00 1.00 N ATOM 95 CA ASP A 8 13.287 -1.172 0.634 1.00 1.00 C ATOM 96 C ASP A 8 12.327 -0.306 1.461 1.00 1.00 C ATOM 97 O ASP A 8 12.123 0.845 1.178 1.00 1.00 O ATOM 98 CB ASP A 8 12.494 -2.144 -0.229 1.00 1.00 C ATOM 99 CG ASP A 8 11.959 -1.413 -1.473 1.00 1.00 C ATOM 100 OD1 ASP A 8 12.782 -1.126 -2.327 1.00 1.00 O ATOM 101 OD2 ASP A 8 10.765 -1.180 -1.503 1.00 1.00 O ATOM 0 H ASP A 8 13.952 -2.967 1.565 1.00 1.00 H new ATOM 0 HA ASP A 8 13.894 -0.523 0.003 1.00 1.00 H new ATOM 0 HB2 ASP A 8 13.127 -2.979 -0.530 1.00 1.00 H new ATOM 0 HB3 ASP A 8 11.666 -2.562 0.344 1.00 1.00 H new ATOM 106 N CYS A 9 11.776 -0.933 2.467 1.00 1.00 N ATOM 107 CA CYS A 9 10.807 -0.245 3.382 1.00 1.00 C ATOM 108 C CYS A 9 11.473 0.807 4.301 1.00 1.00 C ATOM 109 O CYS A 9 10.793 1.496 5.044 1.00 1.00 O ATOM 110 CB CYS A 9 10.110 -1.371 4.180 1.00 1.00 C ATOM 111 SG CYS A 9 8.685 -1.003 5.234 1.00 1.00 S ATOM 0 H CYS A 9 11.957 -1.909 2.700 1.00 1.00 H new ATOM 0 HA CYS A 9 10.088 0.338 2.807 1.00 1.00 H new ATOM 0 HB2 CYS A 9 9.792 -2.126 3.461 1.00 1.00 H new ATOM 0 HB3 CYS A 9 10.868 -1.833 4.813 1.00 1.00 H new ATOM 116 N TYR A 10 12.781 0.922 4.218 1.00 1.00 N ATOM 117 CA TYR A 10 13.549 1.923 5.039 1.00 1.00 C ATOM 118 C TYR A 10 13.299 3.361 4.555 1.00 1.00 C ATOM 119 O TYR A 10 13.286 4.285 5.341 1.00 1.00 O ATOM 120 CB TYR A 10 15.045 1.666 4.945 1.00 1.00 C ATOM 121 CG TYR A 10 15.521 0.827 6.143 1.00 1.00 C ATOM 122 CD1 TYR A 10 15.453 -0.531 6.127 1.00 1.00 C ATOM 123 CD2 TYR A 10 16.024 1.448 7.272 1.00 1.00 C ATOM 124 CE1 TYR A 10 15.877 -1.277 7.203 1.00 1.00 C ATOM 125 CE2 TYR A 10 16.450 0.703 8.354 1.00 1.00 C ATOM 126 CZ TYR A 10 16.379 -0.659 8.323 1.00 1.00 C ATOM 127 OH TYR A 10 16.810 -1.407 9.400 1.00 1.00 O ATOM 0 H TYR A 10 13.362 0.352 3.603 1.00 1.00 H new ATOM 0 HA TYR A 10 13.203 1.810 6.066 1.00 1.00 H new ATOM 0 HB2 TYR A 10 15.273 1.146 4.015 1.00 1.00 H new ATOM 0 HB3 TYR A 10 15.582 2.614 4.920 1.00 1.00 H new ATOM 0 HD1 TYR A 10 15.060 -1.033 5.255 1.00 1.00 H new ATOM 0 HD2 TYR A 10 16.084 2.526 7.308 1.00 1.00 H new ATOM 0 HE1 TYR A 10 15.815 -2.355 7.167 1.00 1.00 H new ATOM 0 HE2 TYR A 10 16.841 1.201 9.229 1.00 1.00 H new ATOM 0 HH TYR A 10 16.608 -0.930 10.232 1.00 1.00 H new ATOM 137 N ALA A 11 13.120 3.503 3.267 1.00 1.00 N ATOM 138 CA ALA A 11 12.869 4.853 2.666 1.00 1.00 C ATOM 139 C ALA A 11 11.538 5.486 3.146 1.00 1.00 C ATOM 140 O ALA A 11 11.538 6.652 3.488 1.00 1.00 O ATOM 141 CB ALA A 11 12.870 4.709 1.128 1.00 1.00 C ATOM 0 H ALA A 11 13.137 2.734 2.597 1.00 1.00 H new ATOM 0 HA ALA A 11 13.662 5.525 2.993 1.00 1.00 H new ATOM 0 HB1 ALA A 11 12.689 5.682 0.671 1.00 1.00 H new ATOM 0 HB2 ALA A 11 13.837 4.328 0.799 1.00 1.00 H new ATOM 0 HB3 ALA A 11 12.085 4.015 0.827 1.00 1.00 H new ATOM 147 N PRO A 12 10.450 4.739 3.176 1.00 1.00 N ATOM 148 CA PRO A 12 9.146 5.226 3.695 1.00 1.00 C ATOM 149 C PRO A 12 9.330 5.246 5.211 1.00 1.00 C ATOM 150 O PRO A 12 8.990 6.227 5.835 1.00 1.00 O ATOM 151 CB PRO A 12 8.125 4.214 3.187 1.00 1.00 C ATOM 152 CG PRO A 12 8.930 2.912 3.236 1.00 1.00 C ATOM 153 CD PRO A 12 10.333 3.330 2.726 1.00 1.00 C ATOM 0 HA PRO A 12 8.814 6.216 3.381 1.00 1.00 H new ATOM 0 HB2 PRO A 12 7.239 4.172 3.821 1.00 1.00 H new ATOM 0 HB3 PRO A 12 7.784 4.447 2.178 1.00 1.00 H new ATOM 0 HG2 PRO A 12 8.975 2.507 4.247 1.00 1.00 H new ATOM 0 HG3 PRO A 12 8.487 2.143 2.604 1.00 1.00 H new ATOM 0 HD2 PRO A 12 11.119 2.705 3.150 1.00 1.00 H new ATOM 0 HD3 PRO A 12 10.409 3.246 1.642 1.00 1.00 H new ATOM 161 N CYS A 13 9.848 4.164 5.755 1.00 1.00 N ATOM 162 CA CYS A 13 10.089 4.087 7.256 1.00 1.00 C ATOM 163 C CYS A 13 10.621 5.428 7.796 1.00 1.00 C ATOM 164 O CYS A 13 10.142 6.026 8.745 1.00 1.00 O ATOM 165 CB CYS A 13 11.109 3.000 7.497 1.00 1.00 C ATOM 166 SG CYS A 13 12.121 2.918 8.995 1.00 1.00 S ATOM 0 H CYS A 13 10.116 3.329 5.234 1.00 1.00 H new ATOM 0 HA CYS A 13 9.154 3.869 7.772 1.00 1.00 H new ATOM 0 HB2 CYS A 13 10.574 2.053 7.432 1.00 1.00 H new ATOM 0 HB3 CYS A 13 11.802 3.033 6.656 1.00 1.00 H new ATOM 171 N ARG A 14 11.651 5.800 7.089 1.00 1.00 N ATOM 172 CA ARG A 14 12.398 7.066 7.348 1.00 1.00 C ATOM 173 C ARG A 14 11.472 8.251 7.083 1.00 1.00 C ATOM 174 O ARG A 14 11.241 9.043 7.977 1.00 1.00 O ATOM 175 CB ARG A 14 13.607 7.098 6.432 1.00 1.00 C ATOM 176 CG ARG A 14 14.432 8.314 6.621 1.00 1.00 C ATOM 177 CD ARG A 14 15.677 8.265 5.721 1.00 1.00 C ATOM 178 NE ARG A 14 16.464 9.513 5.956 1.00 1.00 N ATOM 179 CZ ARG A 14 17.685 9.441 6.414 1.00 1.00 C ATOM 180 NH1 ARG A 14 17.867 9.301 7.699 1.00 1.00 N ATOM 181 NH2 ARG A 14 18.680 9.511 5.575 1.00 1.00 N ATOM 0 H ARG A 14 12.021 5.256 6.310 1.00 1.00 H new ATOM 0 HA ARG A 14 12.735 7.122 8.383 1.00 1.00 H new ATOM 0 HB2 ARG A 14 14.220 6.215 6.614 1.00 1.00 H new ATOM 0 HB3 ARG A 14 13.274 7.046 5.395 1.00 1.00 H new ATOM 0 HG2 ARG A 14 13.842 9.201 6.388 1.00 1.00 H new ATOM 0 HG3 ARG A 14 14.734 8.397 7.665 1.00 1.00 H new ATOM 0 HD2 ARG A 14 16.279 7.386 5.950 1.00 1.00 H new ATOM 0 HD3 ARG A 14 15.387 8.188 4.673 1.00 1.00 H new ATOM 0 HE ARG A 14 16.047 10.423 5.758 1.00 1.00 H new ATOM 0 HH11 ARG A 14 17.064 9.250 8.325 1.00 1.00 H new ATOM 0 HH12 ARG A 14 18.813 9.243 8.077 1.00 1.00 H new ATOM 0 HH21 ARG A 14 18.499 9.620 4.577 1.00 1.00 H new ATOM 0 HH22 ARG A 14 19.640 9.456 5.916 1.00 1.00 H new ATOM 195 N LYS A 15 10.984 8.322 5.865 1.00 1.00 N ATOM 196 CA LYS A 15 10.052 9.418 5.435 1.00 1.00 C ATOM 197 C LYS A 15 9.043 9.741 6.551 1.00 1.00 C ATOM 198 O LYS A 15 8.767 10.888 6.840 1.00 1.00 O ATOM 199 CB LYS A 15 9.306 8.966 4.157 1.00 1.00 C ATOM 200 CG LYS A 15 8.437 10.106 3.562 1.00 1.00 C ATOM 201 CD LYS A 15 9.257 11.361 3.129 1.00 1.00 C ATOM 202 CE LYS A 15 10.253 11.049 1.983 1.00 1.00 C ATOM 203 NZ LYS A 15 11.411 10.243 2.468 1.00 1.00 N ATOM 0 H LYS A 15 11.199 7.647 5.131 1.00 1.00 H new ATOM 0 HA LYS A 15 10.627 10.321 5.229 1.00 1.00 H new ATOM 0 HB2 LYS A 15 10.029 8.634 3.412 1.00 1.00 H new ATOM 0 HB3 LYS A 15 8.673 8.110 4.390 1.00 1.00 H new ATOM 0 HG2 LYS A 15 7.893 9.723 2.699 1.00 1.00 H new ATOM 0 HG3 LYS A 15 7.693 10.406 4.300 1.00 1.00 H new ATOM 0 HD2 LYS A 15 8.572 12.146 2.808 1.00 1.00 H new ATOM 0 HD3 LYS A 15 9.805 11.748 3.988 1.00 1.00 H new ATOM 0 HE2 LYS A 15 9.738 10.507 1.190 1.00 1.00 H new ATOM 0 HE3 LYS A 15 10.614 11.982 1.549 1.00 1.00 H new ATOM 0 HZ1 LYS A 15 12.279 10.561 1.992 1.00 1.00 H new ATOM 0 HZ2 LYS A 15 11.514 10.367 3.495 1.00 1.00 H new ATOM 0 HZ3 LYS A 15 11.248 9.238 2.256 1.00 1.00 H new ATOM 217 N GLN A 16 8.532 8.681 7.132 1.00 1.00 N ATOM 218 CA GLN A 16 7.538 8.792 8.231 1.00 1.00 C ATOM 219 C GLN A 16 8.235 9.319 9.483 1.00 1.00 C ATOM 220 O GLN A 16 7.952 10.415 9.930 1.00 1.00 O ATOM 221 CB GLN A 16 6.944 7.398 8.495 1.00 1.00 C ATOM 222 CG GLN A 16 6.141 6.936 7.271 1.00 1.00 C ATOM 223 CD GLN A 16 5.805 5.451 7.431 1.00 1.00 C ATOM 224 OE1 GLN A 16 6.667 4.599 7.350 1.00 1.00 O ATOM 225 NE2 GLN A 16 4.569 5.103 7.659 1.00 1.00 N ATOM 0 H GLN A 16 8.773 7.723 6.879 1.00 1.00 H new ATOM 0 HA GLN A 16 6.738 9.480 7.958 1.00 1.00 H new ATOM 0 HB2 GLN A 16 7.742 6.687 8.708 1.00 1.00 H new ATOM 0 HB3 GLN A 16 6.300 7.427 9.374 1.00 1.00 H new ATOM 0 HG2 GLN A 16 5.226 7.522 7.177 1.00 1.00 H new ATOM 0 HG3 GLN A 16 6.717 7.096 6.360 1.00 1.00 H new ATOM 0 HE21 GLN A 16 3.843 5.816 7.728 1.00 1.00 H new ATOM 0 HE22 GLN A 16 4.329 4.118 7.769 1.00 1.00 H new ATOM 234 N THR A 17 9.132 8.517 10.008 1.00 1.00 N ATOM 235 CA THR A 17 9.877 8.914 11.227 1.00 1.00 C ATOM 236 C THR A 17 11.314 8.371 11.288 1.00 1.00 C ATOM 237 O THR A 17 12.210 9.096 11.678 1.00 1.00 O ATOM 238 CB THR A 17 9.051 8.441 12.455 1.00 1.00 C ATOM 239 OG1 THR A 17 9.801 8.841 13.593 1.00 1.00 O ATOM 240 CG2 THR A 17 8.963 6.910 12.566 1.00 1.00 C ATOM 0 H THR A 17 9.376 7.599 9.635 1.00 1.00 H new ATOM 0 HA THR A 17 9.993 9.998 11.218 1.00 1.00 H new ATOM 0 HB THR A 17 8.045 8.852 12.372 1.00 1.00 H new ATOM 0 HG1 THR A 17 9.328 8.571 14.408 1.00 1.00 H new ATOM 0 HG21 THR A 17 8.374 6.642 13.443 1.00 1.00 H new ATOM 0 HG22 THR A 17 8.487 6.507 11.672 1.00 1.00 H new ATOM 0 HG23 THR A 17 9.966 6.494 12.662 1.00 1.00 H new ATOM 248 N GLY A 18 11.490 7.130 10.908 1.00 1.00 N ATOM 249 CA GLY A 18 12.850 6.514 10.948 1.00 1.00 C ATOM 250 C GLY A 18 12.772 5.368 11.948 1.00 1.00 C ATOM 251 O GLY A 18 13.311 5.438 13.037 1.00 1.00 O ATOM 0 H GLY A 18 10.748 6.516 10.571 1.00 1.00 H new ATOM 0 HA2 GLY A 18 13.141 6.151 9.962 1.00 1.00 H new ATOM 0 HA3 GLY A 18 13.599 7.245 11.252 1.00 1.00 H new ATOM 255 N CYS A 19 12.086 4.341 11.523 1.00 1.00 N ATOM 256 CA CYS A 19 11.898 3.121 12.366 1.00 1.00 C ATOM 257 C CYS A 19 13.256 2.386 12.489 1.00 1.00 C ATOM 258 O CYS A 19 14.098 2.558 11.627 1.00 1.00 O ATOM 259 CB CYS A 19 10.865 2.222 11.668 1.00 1.00 C ATOM 260 SG CYS A 19 11.414 1.414 10.141 1.00 1.00 S ATOM 0 H CYS A 19 11.638 4.294 10.608 1.00 1.00 H new ATOM 0 HA CYS A 19 11.546 3.380 13.365 1.00 1.00 H new ATOM 0 HB2 CYS A 19 10.551 1.450 12.371 1.00 1.00 H new ATOM 0 HB3 CYS A 19 9.985 2.823 11.441 1.00 1.00 H new ATOM 265 N PRO A 20 13.449 1.600 13.530 1.00 1.00 N ATOM 266 CA PRO A 20 14.669 0.754 13.685 1.00 1.00 C ATOM 267 C PRO A 20 14.863 -0.093 12.425 1.00 1.00 C ATOM 268 O PRO A 20 15.769 0.120 11.649 1.00 1.00 O ATOM 269 CB PRO A 20 14.397 -0.036 14.980 1.00 1.00 C ATOM 270 CG PRO A 20 12.848 -0.009 15.110 1.00 1.00 C ATOM 271 CD PRO A 20 12.513 1.418 14.674 1.00 1.00 C ATOM 0 HA PRO A 20 15.610 1.296 13.779 1.00 1.00 H new ATOM 0 HB2 PRO A 20 14.775 -1.056 14.914 1.00 1.00 H new ATOM 0 HB3 PRO A 20 14.879 0.428 15.841 1.00 1.00 H new ATOM 0 HG2 PRO A 20 12.373 -0.753 14.470 1.00 1.00 H new ATOM 0 HG3 PRO A 20 12.521 -0.211 16.130 1.00 1.00 H new ATOM 0 HD2 PRO A 20 11.471 1.522 14.373 1.00 1.00 H new ATOM 0 HD3 PRO A 20 12.689 2.143 15.469 1.00 1.00 H new ATOM 279 N ASN A 21 13.986 -1.051 12.283 1.00 1.00 N ATOM 280 CA ASN A 21 13.998 -1.978 11.130 1.00 1.00 C ATOM 281 C ASN A 21 12.567 -2.016 10.594 1.00 1.00 C ATOM 282 O ASN A 21 11.648 -1.561 11.251 1.00 1.00 O ATOM 283 CB ASN A 21 14.439 -3.381 11.592 1.00 1.00 C ATOM 284 CG ASN A 21 14.555 -4.293 10.360 1.00 1.00 C ATOM 285 OD1 ASN A 21 13.742 -5.307 10.239 1.00 1.00 O flip ATOM 286 ND2 ASN A 21 15.387 -4.092 9.495 1.00 1.00 N flip ATOM 0 H ASN A 21 13.235 -1.229 12.950 1.00 1.00 H new ATOM 0 HA ASN A 21 14.695 -1.651 10.358 1.00 1.00 H new ATOM 0 HB2 ASN A 21 15.396 -3.324 12.111 1.00 1.00 H new ATOM 0 HB3 ASN A 21 13.717 -3.790 12.298 1.00 1.00 H new ATOM 0 HD21 ASN A 21 16.028 -3.303 9.578 1.00 1.00 H new ATOM 0 HD22 ASN A 21 15.443 -4.712 8.687 1.00 1.00 H new ATOM 293 N ALA A 22 12.417 -2.553 9.411 1.00 1.00 N ATOM 294 CA ALA A 22 11.066 -2.642 8.785 1.00 1.00 C ATOM 295 C ALA A 22 10.770 -4.049 8.261 1.00 1.00 C ATOM 296 O ALA A 22 11.652 -4.876 8.131 1.00 1.00 O ATOM 297 CB ALA A 22 11.014 -1.625 7.649 1.00 1.00 C ATOM 0 H ALA A 22 13.177 -2.936 8.849 1.00 1.00 H new ATOM 0 HA ALA A 22 10.305 -2.425 9.534 1.00 1.00 H new ATOM 0 HB1 ALA A 22 10.036 -1.665 7.169 1.00 1.00 H new ATOM 0 HB2 ALA A 22 11.182 -0.625 8.048 1.00 1.00 H new ATOM 0 HB3 ALA A 22 11.787 -1.858 6.917 1.00 1.00 H new ATOM 303 N LYS A 23 9.512 -4.266 7.981 1.00 1.00 N ATOM 304 CA LYS A 23 9.027 -5.572 7.448 1.00 1.00 C ATOM 305 C LYS A 23 8.406 -5.195 6.100 1.00 1.00 C ATOM 306 O LYS A 23 7.750 -4.178 6.007 1.00 1.00 O ATOM 307 CB LYS A 23 8.000 -6.141 8.457 1.00 1.00 C ATOM 308 CG LYS A 23 7.110 -7.303 7.923 1.00 1.00 C ATOM 309 CD LYS A 23 7.796 -8.703 7.840 1.00 1.00 C ATOM 310 CE LYS A 23 8.684 -8.898 6.591 1.00 1.00 C ATOM 311 NZ LYS A 23 10.058 -8.372 6.803 1.00 1.00 N ATOM 0 H LYS A 23 8.778 -3.568 8.104 1.00 1.00 H new ATOM 0 HA LYS A 23 9.787 -6.342 7.316 1.00 1.00 H new ATOM 0 HB2 LYS A 23 8.538 -6.493 9.337 1.00 1.00 H new ATOM 0 HB3 LYS A 23 7.350 -5.329 8.784 1.00 1.00 H new ATOM 0 HG2 LYS A 23 6.232 -7.387 8.564 1.00 1.00 H new ATOM 0 HG3 LYS A 23 6.754 -7.035 6.928 1.00 1.00 H new ATOM 0 HD2 LYS A 23 8.405 -8.851 8.732 1.00 1.00 H new ATOM 0 HD3 LYS A 23 7.026 -9.474 7.849 1.00 1.00 H new ATOM 0 HE2 LYS A 23 8.735 -9.958 6.343 1.00 1.00 H new ATOM 0 HE3 LYS A 23 8.229 -8.393 5.739 1.00 1.00 H new ATOM 0 HZ1 LYS A 23 10.232 -7.581 6.150 1.00 1.00 H new ATOM 0 HZ2 LYS A 23 10.155 -8.039 7.783 1.00 1.00 H new ATOM 0 HZ3 LYS A 23 10.750 -9.127 6.624 1.00 1.00 H new ATOM 325 N CYS A 24 8.620 -6.008 5.096 1.00 1.00 N ATOM 326 CA CYS A 24 8.049 -5.700 3.746 1.00 1.00 C ATOM 327 C CYS A 24 7.193 -6.773 3.065 1.00 1.00 C ATOM 328 O CYS A 24 7.348 -7.956 3.288 1.00 1.00 O ATOM 329 CB CYS A 24 9.206 -5.353 2.816 1.00 1.00 C ATOM 330 SG CYS A 24 8.759 -5.319 1.068 1.00 1.00 S ATOM 0 H CYS A 24 9.163 -6.869 5.151 1.00 1.00 H new ATOM 0 HA CYS A 24 7.350 -4.884 3.930 1.00 1.00 H new ATOM 0 HB2 CYS A 24 9.605 -4.378 3.097 1.00 1.00 H new ATOM 0 HB3 CYS A 24 10.006 -6.079 2.962 1.00 1.00 H new ATOM 335 N ILE A 25 6.300 -6.266 2.241 1.00 1.00 N ATOM 336 CA ILE A 25 5.347 -7.075 1.444 1.00 1.00 C ATOM 337 C ILE A 25 5.451 -6.559 -0.009 1.00 1.00 C ATOM 338 O ILE A 25 5.626 -5.373 -0.229 1.00 1.00 O ATOM 339 CB ILE A 25 3.918 -6.865 1.999 1.00 1.00 C ATOM 340 CG1 ILE A 25 3.923 -7.000 3.551 1.00 1.00 C ATOM 341 CG2 ILE A 25 3.002 -7.952 1.402 1.00 1.00 C ATOM 342 CD1 ILE A 25 2.652 -6.366 4.111 1.00 1.00 C ATOM 0 H ILE A 25 6.199 -5.262 2.090 1.00 1.00 H new ATOM 0 HA ILE A 25 5.571 -8.141 1.490 1.00 1.00 H new ATOM 0 HB ILE A 25 3.561 -5.871 1.731 1.00 1.00 H new ATOM 0 HG12 ILE A 25 3.977 -8.050 3.837 1.00 1.00 H new ATOM 0 HG13 ILE A 25 4.803 -6.510 3.968 1.00 1.00 H new ATOM 0 HG21 ILE A 25 1.988 -7.822 1.781 1.00 1.00 H new ATOM 0 HG22 ILE A 25 2.997 -7.867 0.315 1.00 1.00 H new ATOM 0 HG23 ILE A 25 3.372 -8.937 1.687 1.00 1.00 H new ATOM 0 HD11 ILE A 25 2.648 -6.457 5.197 1.00 1.00 H new ATOM 0 HD12 ILE A 25 2.619 -5.312 3.835 1.00 1.00 H new ATOM 0 HD13 ILE A 25 1.780 -6.876 3.701 1.00 1.00 H new ATOM 354 N ASN A 26 5.318 -7.445 -0.958 1.00 1.00 N ATOM 355 CA ASN A 26 5.411 -7.019 -2.395 1.00 1.00 C ATOM 356 C ASN A 26 4.135 -6.307 -2.876 1.00 1.00 C ATOM 357 O ASN A 26 3.877 -6.167 -4.056 1.00 1.00 O ATOM 358 CB ASN A 26 5.689 -8.281 -3.243 1.00 1.00 C ATOM 359 CG ASN A 26 7.056 -8.901 -2.883 1.00 1.00 C ATOM 360 OD1 ASN A 26 7.841 -8.324 -2.011 1.00 1.00 O flip ATOM 361 ND2 ASN A 26 7.422 -9.935 -3.402 1.00 1.00 N flip ATOM 0 H ASN A 26 5.150 -8.440 -0.808 1.00 1.00 H new ATOM 0 HA ASN A 26 6.219 -6.295 -2.504 1.00 1.00 H new ATOM 0 HB2 ASN A 26 4.899 -9.014 -3.080 1.00 1.00 H new ATOM 0 HB3 ASN A 26 5.670 -8.023 -4.302 1.00 1.00 H new ATOM 0 HD21 ASN A 26 6.825 -10.402 -4.085 1.00 1.00 H new ATOM 0 HD22 ASN A 26 8.326 -10.337 -3.155 1.00 1.00 H new ATOM 368 N LYS A 27 3.391 -5.882 -1.895 1.00 1.00 N ATOM 369 CA LYS A 27 2.118 -5.160 -2.053 1.00 1.00 C ATOM 370 C LYS A 27 2.200 -3.848 -1.262 1.00 1.00 C ATOM 371 O LYS A 27 1.706 -2.834 -1.717 1.00 1.00 O ATOM 372 CB LYS A 27 0.963 -6.009 -1.512 1.00 1.00 C ATOM 373 CG LYS A 27 0.777 -7.298 -2.356 1.00 1.00 C ATOM 374 CD LYS A 27 1.736 -8.419 -1.882 1.00 1.00 C ATOM 375 CE LYS A 27 1.786 -9.543 -2.913 1.00 1.00 C ATOM 376 NZ LYS A 27 0.441 -10.163 -3.087 1.00 1.00 N ATOM 0 H LYS A 27 3.646 -6.024 -0.918 1.00 1.00 H new ATOM 0 HA LYS A 27 1.940 -4.955 -3.109 1.00 1.00 H new ATOM 0 HB2 LYS A 27 1.158 -6.275 -0.473 1.00 1.00 H new ATOM 0 HB3 LYS A 27 0.042 -5.426 -1.524 1.00 1.00 H new ATOM 0 HG2 LYS A 27 -0.255 -7.641 -2.279 1.00 1.00 H new ATOM 0 HG3 LYS A 27 0.962 -7.078 -3.407 1.00 1.00 H new ATOM 0 HD2 LYS A 27 2.735 -8.012 -1.729 1.00 1.00 H new ATOM 0 HD3 LYS A 27 1.401 -8.811 -0.922 1.00 1.00 H new ATOM 0 HE2 LYS A 27 2.137 -9.151 -3.868 1.00 1.00 H new ATOM 0 HE3 LYS A 27 2.503 -10.301 -2.597 1.00 1.00 H new ATOM 0 HZ1 LYS A 27 0.523 -11.008 -3.687 1.00 1.00 H new ATOM 0 HZ2 LYS A 27 0.061 -10.434 -2.158 1.00 1.00 H new ATOM 0 HZ3 LYS A 27 -0.201 -9.480 -3.538 1.00 1.00 H new ATOM 390 N SER A 28 2.826 -3.920 -0.107 1.00 1.00 N ATOM 391 CA SER A 28 2.990 -2.734 0.776 1.00 1.00 C ATOM 392 C SER A 28 4.197 -2.901 1.704 1.00 1.00 C ATOM 393 O SER A 28 4.789 -3.960 1.789 1.00 1.00 O ATOM 394 CB SER A 28 1.718 -2.552 1.638 1.00 1.00 C ATOM 395 OG SER A 28 0.699 -2.133 0.742 1.00 1.00 O ATOM 0 H SER A 28 3.238 -4.777 0.262 1.00 1.00 H new ATOM 0 HA SER A 28 3.150 -1.860 0.145 1.00 1.00 H new ATOM 0 HB2 SER A 28 1.444 -3.484 2.133 1.00 1.00 H new ATOM 0 HB3 SER A 28 1.879 -1.811 2.421 1.00 1.00 H new ATOM 0 HG SER A 28 -0.137 -2.003 1.236 1.00 1.00 H new ATOM 401 N CYS A 29 4.522 -1.832 2.382 1.00 1.00 N ATOM 402 CA CYS A 29 5.657 -1.813 3.337 1.00 1.00 C ATOM 403 C CYS A 29 5.107 -1.638 4.746 1.00 1.00 C ATOM 404 O CYS A 29 4.047 -1.071 4.941 1.00 1.00 O ATOM 405 CB CYS A 29 6.602 -0.666 2.955 1.00 1.00 C ATOM 406 SG CYS A 29 7.493 0.263 4.222 1.00 1.00 S ATOM 0 H CYS A 29 4.027 -0.944 2.306 1.00 1.00 H new ATOM 0 HA CYS A 29 6.218 -2.747 3.301 1.00 1.00 H new ATOM 0 HB2 CYS A 29 7.349 -1.079 2.277 1.00 1.00 H new ATOM 0 HB3 CYS A 29 6.016 0.054 2.383 1.00 1.00 H new ATOM 411 N LYS A 30 5.864 -2.142 5.686 1.00 1.00 N ATOM 412 CA LYS A 30 5.472 -2.067 7.125 1.00 1.00 C ATOM 413 C LYS A 30 6.615 -1.403 7.908 1.00 1.00 C ATOM 414 O LYS A 30 7.720 -1.909 7.947 1.00 1.00 O ATOM 415 CB LYS A 30 5.204 -3.522 7.608 1.00 1.00 C ATOM 416 CG LYS A 30 4.299 -3.604 8.870 1.00 1.00 C ATOM 417 CD LYS A 30 4.881 -2.890 10.111 1.00 1.00 C ATOM 418 CE LYS A 30 6.234 -3.496 10.544 1.00 1.00 C ATOM 419 NZ LYS A 30 6.731 -2.805 11.770 1.00 1.00 N ATOM 0 H LYS A 30 6.753 -2.611 5.513 1.00 1.00 H new ATOM 0 HA LYS A 30 4.573 -1.471 7.280 1.00 1.00 H new ATOM 0 HB2 LYS A 30 4.737 -4.084 6.799 1.00 1.00 H new ATOM 0 HB3 LYS A 30 6.157 -4.006 7.823 1.00 1.00 H new ATOM 0 HG2 LYS A 30 3.327 -3.169 8.636 1.00 1.00 H new ATOM 0 HG3 LYS A 30 4.128 -4.653 9.114 1.00 1.00 H new ATOM 0 HD2 LYS A 30 5.012 -1.830 9.892 1.00 1.00 H new ATOM 0 HD3 LYS A 30 4.172 -2.960 10.936 1.00 1.00 H new ATOM 0 HE2 LYS A 30 6.119 -4.562 10.738 1.00 1.00 H new ATOM 0 HE3 LYS A 30 6.962 -3.395 9.739 1.00 1.00 H new ATOM 0 HZ1 LYS A 30 7.769 -2.754 11.743 1.00 1.00 H new ATOM 0 HZ2 LYS A 30 6.338 -1.843 11.809 1.00 1.00 H new ATOM 0 HZ3 LYS A 30 6.432 -3.336 12.613 1.00 1.00 H new ATOM 433 N CYS A 31 6.295 -0.283 8.504 1.00 1.00 N ATOM 434 CA CYS A 31 7.270 0.488 9.313 1.00 1.00 C ATOM 435 C CYS A 31 6.997 0.206 10.787 1.00 1.00 C ATOM 436 O CYS A 31 5.897 -0.148 11.149 1.00 1.00 O ATOM 437 CB CYS A 31 7.043 1.948 9.000 1.00 1.00 C ATOM 438 SG CYS A 31 5.347 2.550 9.216 1.00 1.00 S ATOM 0 H CYS A 31 5.367 0.137 8.458 1.00 1.00 H new ATOM 0 HA CYS A 31 8.301 0.214 9.090 1.00 1.00 H new ATOM 0 HB2 CYS A 31 7.702 2.542 9.633 1.00 1.00 H new ATOM 0 HB3 CYS A 31 7.344 2.129 7.968 1.00 1.00 H new ATOM 443 N TYR A 32 7.997 0.395 11.608 1.00 1.00 N ATOM 444 CA TYR A 32 7.853 0.155 13.045 1.00 1.00 C ATOM 445 C TYR A 32 7.636 1.525 13.619 1.00 1.00 C ATOM 446 O TYR A 32 6.492 1.914 13.777 1.00 1.00 O ATOM 447 CB TYR A 32 9.158 -0.549 13.418 1.00 1.00 C ATOM 448 CG TYR A 32 8.861 -1.930 14.017 1.00 1.00 C ATOM 449 CD1 TYR A 32 8.152 -2.066 15.195 1.00 1.00 C ATOM 450 CD2 TYR A 32 9.298 -3.067 13.363 1.00 1.00 C ATOM 451 CE1 TYR A 32 7.886 -3.320 15.707 1.00 1.00 C ATOM 452 CE2 TYR A 32 9.033 -4.318 13.875 1.00 1.00 C ATOM 453 CZ TYR A 32 8.326 -4.453 15.049 1.00 1.00 C ATOM 454 OH TYR A 32 8.058 -5.705 15.566 1.00 1.00 O ATOM 0 H TYR A 32 8.922 0.713 11.321 1.00 1.00 H new ATOM 0 HA TYR A 32 7.035 -0.469 13.405 1.00 1.00 H new ATOM 0 HB2 TYR A 32 9.788 -0.655 12.535 1.00 1.00 H new ATOM 0 HB3 TYR A 32 9.714 0.055 14.135 1.00 1.00 H new ATOM 0 HD1 TYR A 32 7.804 -1.187 15.718 1.00 1.00 H new ATOM 0 HD2 TYR A 32 9.853 -2.973 12.441 1.00 1.00 H new ATOM 0 HE1 TYR A 32 7.330 -3.416 16.628 1.00 1.00 H new ATOM 0 HE2 TYR A 32 9.381 -5.197 13.353 1.00 1.00 H new ATOM 0 HH TYR A 32 8.438 -6.390 14.978 1.00 1.00 H new ATOM 464 N GLY A 33 8.709 2.191 13.911 1.00 1.00 N ATOM 465 CA GLY A 33 8.697 3.540 14.460 1.00 1.00 C ATOM 466 C GLY A 33 7.371 4.307 14.353 1.00 1.00 C ATOM 467 O GLY A 33 6.726 4.596 15.341 1.00 1.00 O ATOM 0 H GLY A 33 9.648 1.816 13.776 1.00 1.00 H new ATOM 0 HA2 GLY A 33 8.975 3.483 15.512 1.00 1.00 H new ATOM 0 HA3 GLY A 33 9.470 4.121 13.957 1.00 1.00 H new ATOM 471 N CYS A 34 7.055 4.588 13.107 1.00 1.00 N ATOM 472 CA CYS A 34 5.819 5.322 12.684 1.00 1.00 C ATOM 473 C CYS A 34 4.653 5.254 13.684 1.00 1.00 C ATOM 474 O CYS A 34 4.161 6.257 14.163 1.00 1.00 O ATOM 475 CB CYS A 34 5.382 4.754 11.317 1.00 1.00 C ATOM 476 SG CYS A 34 5.099 2.969 11.178 1.00 1.00 S ATOM 0 H CYS A 34 7.646 4.318 12.320 1.00 1.00 H new ATOM 0 HA CYS A 34 6.073 6.381 12.629 1.00 1.00 H new ATOM 0 HB2 CYS A 34 4.462 5.260 11.026 1.00 1.00 H new ATOM 0 HB3 CYS A 34 6.142 5.028 10.585 1.00 1.00 H new HETATM 481 N NH2 A 35 4.186 4.085 14.026 1.00 1.00 N TER 484 NH2 A 35