USER MOD reduce.3.24.130724 H: found=0, std=0, add=180, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 180 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 10 LYS NZ :NH3+ -144:sc= -0.0322 (180deg=-0.257) USER MOD Set 1.2: A 11 THR OG1 : rot 130:sc= -0.628 USER MOD Single : A 1 CYS N :NH3+ -137:sc= 0.447 (180deg=0.0399) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0133) USER MOD Single : A 6 GLN :FLIP amide:sc= -0.706 F(o=-2.1,f=-0.71) USER MOD Single : A 7 SER OG : rot 37:sc= 0.254 USER MOD Single : A 12 SER OG : rot -76:sc= 0.597 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot -120:sc= 0.00612 USER MOD Single : A 19 SER OG : rot -127:sc= 1.61 USER MOD Single : A 23 SER OG : rot -12:sc= 1.13 USER MOD Single : A 25 LYS NZ :NH3+ -115:sc= 0.166 (180deg=-2.05!) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 11.710 -1.006 8.014 1.00 0.00 N ATOM 2 CA CYS A 1 10.331 -0.536 7.705 1.00 0.00 C ATOM 3 C CYS A 1 10.387 0.692 6.778 1.00 0.00 C ATOM 4 O CYS A 1 11.458 1.167 6.449 1.00 0.00 O ATOM 5 CB CYS A 1 9.614 -0.183 9.021 1.00 0.00 C ATOM 6 SG CYS A 1 10.525 0.740 10.284 1.00 0.00 S ATOM 0 H1 CYS A 1 11.744 -2.044 7.957 1.00 0.00 H new ATOM 0 H2 CYS A 1 12.377 -0.600 7.327 1.00 0.00 H new ATOM 0 H3 CYS A 1 11.973 -0.703 8.973 1.00 0.00 H new ATOM 0 HA CYS A 1 9.780 -1.326 7.194 1.00 0.00 H new ATOM 0 HB2 CYS A 1 8.723 0.392 8.769 1.00 0.00 H new ATOM 0 HB3 CYS A 1 9.274 -1.115 9.473 1.00 0.00 H new ATOM 13 N LYS A 2 9.231 1.172 6.382 1.00 0.00 N ATOM 14 CA LYS A 2 9.157 2.363 5.473 1.00 0.00 C ATOM 15 C LYS A 2 8.985 3.656 6.276 1.00 0.00 C ATOM 16 O LYS A 2 8.172 3.727 7.175 1.00 0.00 O ATOM 17 CB LYS A 2 7.960 2.212 4.500 1.00 0.00 C ATOM 18 CG LYS A 2 7.923 0.814 3.835 1.00 0.00 C ATOM 19 CD LYS A 2 8.857 0.784 2.610 1.00 0.00 C ATOM 20 CE LYS A 2 8.648 -0.531 1.844 1.00 0.00 C ATOM 21 NZ LYS A 2 9.542 -0.564 0.652 1.00 0.00 N ATOM 0 H LYS A 2 8.326 0.786 6.652 1.00 0.00 H new ATOM 0 HA LYS A 2 10.090 2.416 4.912 1.00 0.00 H new ATOM 0 HB2 LYS A 2 7.029 2.380 5.042 1.00 0.00 H new ATOM 0 HB3 LYS A 2 8.022 2.979 3.728 1.00 0.00 H new ATOM 0 HG2 LYS A 2 8.228 0.053 4.553 1.00 0.00 H new ATOM 0 HG3 LYS A 2 6.904 0.575 3.531 1.00 0.00 H new ATOM 0 HD2 LYS A 2 8.650 1.634 1.960 1.00 0.00 H new ATOM 0 HD3 LYS A 2 9.896 0.872 2.928 1.00 0.00 H new ATOM 0 HE2 LYS A 2 8.861 -1.380 2.494 1.00 0.00 H new ATOM 0 HE3 LYS A 2 7.607 -0.621 1.533 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 9.399 -1.455 0.135 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 9.319 0.238 0.028 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 10.533 -0.498 0.960 1.00 0.00 H new ATOM 35 N LEU A 3 9.758 4.652 5.925 1.00 0.00 N ATOM 36 CA LEU A 3 9.693 5.969 6.625 1.00 0.00 C ATOM 37 C LEU A 3 8.297 6.608 6.464 1.00 0.00 C ATOM 38 O LEU A 3 7.593 6.316 5.515 1.00 0.00 O ATOM 39 CB LEU A 3 10.804 6.834 6.010 1.00 0.00 C ATOM 40 CG LEU A 3 10.918 8.208 6.716 1.00 0.00 C ATOM 41 CD1 LEU A 3 12.400 8.488 7.033 1.00 0.00 C ATOM 42 CD2 LEU A 3 10.382 9.300 5.770 1.00 0.00 C ATOM 0 H LEU A 3 10.443 4.606 5.170 1.00 0.00 H new ATOM 0 HA LEU A 3 9.845 5.864 7.699 1.00 0.00 H new ATOM 0 HB2 LEU A 3 11.756 6.308 6.081 1.00 0.00 H new ATOM 0 HB3 LEU A 3 10.602 6.985 4.950 1.00 0.00 H new ATOM 0 HG LEU A 3 10.340 8.205 7.640 1.00 0.00 H new ATOM 0 HD11 LEU A 3 12.490 9.454 7.530 1.00 0.00 H new ATOM 0 HD12 LEU A 3 12.786 7.706 7.687 1.00 0.00 H new ATOM 0 HD13 LEU A 3 12.974 8.503 6.106 1.00 0.00 H new ATOM 0 HD21 LEU A 3 10.457 10.272 6.257 1.00 0.00 H new ATOM 0 HD22 LEU A 3 10.970 9.307 4.852 1.00 0.00 H new ATOM 0 HD23 LEU A 3 9.339 9.094 5.531 1.00 0.00 H new ATOM 54 N LYS A 4 7.934 7.456 7.396 1.00 0.00 N ATOM 55 CA LYS A 4 6.597 8.127 7.325 1.00 0.00 C ATOM 56 C LYS A 4 6.563 9.000 6.062 1.00 0.00 C ATOM 57 O LYS A 4 7.329 9.933 5.923 1.00 0.00 O ATOM 58 CB LYS A 4 6.395 8.994 8.591 1.00 0.00 C ATOM 59 CG LYS A 4 4.973 9.624 8.595 1.00 0.00 C ATOM 60 CD LYS A 4 3.913 8.559 8.966 1.00 0.00 C ATOM 61 CE LYS A 4 2.501 9.146 8.802 1.00 0.00 C ATOM 62 NZ LYS A 4 2.229 10.130 9.887 1.00 0.00 N ATOM 0 H LYS A 4 8.505 7.712 8.202 1.00 0.00 H new ATOM 0 HA LYS A 4 5.795 7.390 7.278 1.00 0.00 H new ATOM 0 HB2 LYS A 4 6.532 8.383 9.483 1.00 0.00 H new ATOM 0 HB3 LYS A 4 7.148 9.781 8.625 1.00 0.00 H new ATOM 0 HG2 LYS A 4 4.935 10.448 9.308 1.00 0.00 H new ATOM 0 HG3 LYS A 4 4.750 10.042 7.613 1.00 0.00 H new ATOM 0 HD2 LYS A 4 4.028 7.682 8.329 1.00 0.00 H new ATOM 0 HD3 LYS A 4 4.062 8.228 9.994 1.00 0.00 H new ATOM 0 HE2 LYS A 4 2.410 9.630 7.830 1.00 0.00 H new ATOM 0 HE3 LYS A 4 1.760 8.347 8.831 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 1.245 10.459 9.819 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 2.380 9.678 10.811 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 2.872 10.941 9.789 1.00 0.00 H new ATOM 76 N GLY A 5 5.660 8.652 5.185 1.00 0.00 N ATOM 77 CA GLY A 5 5.501 9.392 3.900 1.00 0.00 C ATOM 78 C GLY A 5 6.377 8.774 2.804 1.00 0.00 C ATOM 79 O GLY A 5 6.774 9.448 1.874 1.00 0.00 O ATOM 0 H GLY A 5 5.014 7.872 5.308 1.00 0.00 H new ATOM 0 HA2 GLY A 5 4.456 9.372 3.591 1.00 0.00 H new ATOM 0 HA3 GLY A 5 5.772 10.438 4.042 1.00 0.00 H new ATOM 83 N GLN A 6 6.649 7.501 2.957 1.00 0.00 N ATOM 84 CA GLN A 6 7.489 6.751 1.972 1.00 0.00 C ATOM 85 C GLN A 6 6.580 5.881 1.092 1.00 0.00 C ATOM 86 O GLN A 6 5.440 5.624 1.433 1.00 0.00 O ATOM 87 CB GLN A 6 8.490 5.882 2.755 1.00 0.00 C ATOM 88 CG GLN A 6 9.544 5.273 1.808 1.00 0.00 C ATOM 89 CD GLN A 6 10.708 4.723 2.642 1.00 0.00 C ATOM 90 OE1 GLN A 6 10.805 3.435 2.815 1.00 0.00 O flip ATOM 91 NE2 GLN A 6 11.537 5.457 3.142 1.00 0.00 N flip ATOM 0 H GLN A 6 6.317 6.939 3.740 1.00 0.00 H new ATOM 0 HA GLN A 6 8.037 7.437 1.326 1.00 0.00 H new ATOM 0 HB2 GLN A 6 8.984 6.485 3.517 1.00 0.00 H new ATOM 0 HB3 GLN A 6 7.958 5.085 3.275 1.00 0.00 H new ATOM 0 HG2 GLN A 6 9.099 4.476 1.212 1.00 0.00 H new ATOM 0 HG3 GLN A 6 9.905 6.029 1.111 1.00 0.00 H new ATOM 0 HE21 GLN A 6 11.469 6.466 3.012 1.00 0.00 H new ATOM 0 HE22 GLN A 6 12.301 5.064 3.692 1.00 0.00 H new ATOM 100 N SER A 7 7.132 5.460 -0.018 1.00 0.00 N ATOM 101 CA SER A 7 6.396 4.604 -0.993 1.00 0.00 C ATOM 102 C SER A 7 5.948 3.279 -0.358 1.00 0.00 C ATOM 103 O SER A 7 6.759 2.517 0.137 1.00 0.00 O ATOM 104 CB SER A 7 7.324 4.340 -2.192 1.00 0.00 C ATOM 105 OG SER A 7 8.572 3.941 -1.637 1.00 0.00 O ATOM 0 H SER A 7 8.089 5.681 -0.294 1.00 0.00 H new ATOM 0 HA SER A 7 5.492 5.121 -1.316 1.00 0.00 H new ATOM 0 HB2 SER A 7 6.917 3.562 -2.838 1.00 0.00 H new ATOM 0 HB3 SER A 7 7.437 5.235 -2.804 1.00 0.00 H new ATOM 0 HG SER A 7 8.415 3.399 -0.836 1.00 0.00 H new ATOM 111 N CYS A 8 4.659 3.059 -0.394 1.00 0.00 N ATOM 112 CA CYS A 8 4.060 1.813 0.182 1.00 0.00 C ATOM 113 C CYS A 8 2.661 1.575 -0.416 1.00 0.00 C ATOM 114 O CYS A 8 2.281 2.220 -1.375 1.00 0.00 O ATOM 115 CB CYS A 8 3.970 1.991 1.694 1.00 0.00 C ATOM 116 SG CYS A 8 3.228 3.534 2.277 1.00 0.00 S ATOM 0 H CYS A 8 3.982 3.701 -0.806 1.00 0.00 H new ATOM 0 HA CYS A 8 4.678 0.948 -0.056 1.00 0.00 H new ATOM 0 HB2 CYS A 8 3.396 1.160 2.103 1.00 0.00 H new ATOM 0 HB3 CYS A 8 4.976 1.917 2.108 1.00 0.00 H new ATOM 121 N ARG A 9 1.942 0.650 0.174 1.00 0.00 N ATOM 122 CA ARG A 9 0.560 0.307 -0.290 1.00 0.00 C ATOM 123 C ARG A 9 -0.347 0.145 0.935 1.00 0.00 C ATOM 124 O ARG A 9 0.076 -0.365 1.955 1.00 0.00 O ATOM 125 CB ARG A 9 0.599 -1.015 -1.089 1.00 0.00 C ATOM 126 CG ARG A 9 1.003 -0.747 -2.556 1.00 0.00 C ATOM 127 CD ARG A 9 -0.206 -0.194 -3.343 1.00 0.00 C ATOM 128 NE ARG A 9 0.227 0.079 -4.750 1.00 0.00 N ATOM 129 CZ ARG A 9 0.326 -0.876 -5.644 1.00 0.00 C ATOM 130 NH1 ARG A 9 0.049 -2.115 -5.336 1.00 0.00 N ATOM 131 NH2 ARG A 9 0.709 -0.546 -6.847 1.00 0.00 N ATOM 0 H ARG A 9 2.263 0.107 0.975 1.00 0.00 H new ATOM 0 HA ARG A 9 0.174 1.100 -0.931 1.00 0.00 H new ATOM 0 HB2 ARG A 9 1.308 -1.704 -0.630 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -0.379 -1.496 -1.057 1.00 0.00 H new ATOM 0 HG2 ARG A 9 1.827 -0.034 -2.591 1.00 0.00 H new ATOM 0 HG3 ARG A 9 1.358 -1.668 -3.018 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -1.026 -0.912 -3.332 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -0.576 0.719 -2.877 1.00 0.00 H new ATOM 0 HE ARG A 9 0.452 1.036 -5.022 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -0.249 -2.351 -4.389 1.00 0.00 H new ATOM 0 HH12 ARG A 9 0.131 -2.847 -6.042 1.00 0.00 H new ATOM 0 HH21 ARG A 9 0.920 0.428 -7.066 1.00 0.00 H new ATOM 0 HH22 ARG A 9 0.797 -1.262 -7.568 1.00 0.00 H new ATOM 145 N LYS A 10 -1.573 0.590 0.797 1.00 0.00 N ATOM 146 CA LYS A 10 -2.565 0.493 1.916 1.00 0.00 C ATOM 147 C LYS A 10 -2.604 -0.918 2.525 1.00 0.00 C ATOM 148 O LYS A 10 -2.308 -1.891 1.857 1.00 0.00 O ATOM 149 CB LYS A 10 -3.964 0.875 1.380 1.00 0.00 C ATOM 150 CG LYS A 10 -4.383 -0.054 0.214 1.00 0.00 C ATOM 151 CD LYS A 10 -5.859 0.219 -0.159 1.00 0.00 C ATOM 152 CE LYS A 10 -6.502 -1.067 -0.710 1.00 0.00 C ATOM 153 NZ LYS A 10 -6.720 -2.045 0.396 1.00 0.00 N ATOM 0 H LYS A 10 -1.933 1.022 -0.054 1.00 0.00 H new ATOM 0 HA LYS A 10 -2.261 1.180 2.706 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -4.696 0.808 2.184 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -3.957 1.911 1.040 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -3.741 0.117 -0.650 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -4.257 -1.097 0.503 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -6.408 0.565 0.717 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -5.915 1.013 -0.904 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -7.452 -0.831 -1.190 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -5.859 -1.506 -1.473 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -6.557 -3.010 0.043 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -6.058 -1.844 1.173 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -7.697 -1.964 0.744 1.00 0.00 H new ATOM 167 N THR A 11 -2.974 -0.966 3.782 1.00 0.00 N ATOM 168 CA THR A 11 -3.076 -2.248 4.557 1.00 0.00 C ATOM 169 C THR A 11 -1.826 -3.153 4.449 1.00 0.00 C ATOM 170 O THR A 11 -1.892 -4.323 4.775 1.00 0.00 O ATOM 171 CB THR A 11 -4.356 -3.063 4.085 1.00 0.00 C ATOM 172 OG1 THR A 11 -4.730 -2.628 2.786 1.00 0.00 O ATOM 173 CG2 THR A 11 -5.575 -2.698 4.947 1.00 0.00 C ATOM 0 H THR A 11 -3.219 -0.138 4.324 1.00 0.00 H new ATOM 0 HA THR A 11 -3.160 -1.958 5.605 1.00 0.00 H new ATOM 0 HB THR A 11 -4.104 -4.122 4.142 1.00 0.00 H new ATOM 0 HG1 THR A 11 -4.847 -3.406 2.202 1.00 0.00 H new ATOM 0 HG21 THR A 11 -6.442 -3.266 4.610 1.00 0.00 H new ATOM 0 HG22 THR A 11 -5.368 -2.938 5.990 1.00 0.00 H new ATOM 0 HG23 THR A 11 -5.780 -1.632 4.854 1.00 0.00 H new ATOM 181 N SER A 12 -0.721 -2.600 4.002 1.00 0.00 N ATOM 182 CA SER A 12 0.536 -3.410 3.872 1.00 0.00 C ATOM 183 C SER A 12 1.297 -3.457 5.211 1.00 0.00 C ATOM 184 O SER A 12 2.086 -4.355 5.430 1.00 0.00 O ATOM 185 CB SER A 12 1.425 -2.779 2.786 1.00 0.00 C ATOM 186 OG SER A 12 2.468 -3.721 2.584 1.00 0.00 O ATOM 0 H SER A 12 -0.635 -1.623 3.722 1.00 0.00 H new ATOM 0 HA SER A 12 0.276 -4.431 3.594 1.00 0.00 H new ATOM 0 HB2 SER A 12 0.865 -2.605 1.867 1.00 0.00 H new ATOM 0 HB3 SER A 12 1.819 -1.815 3.107 1.00 0.00 H new ATOM 0 HG SER A 12 3.108 -3.665 3.324 1.00 0.00 H new ATOM 192 N TYR A 13 1.034 -2.487 6.059 1.00 0.00 N ATOM 193 CA TYR A 13 1.696 -2.389 7.408 1.00 0.00 C ATOM 194 C TYR A 13 3.233 -2.403 7.311 1.00 0.00 C ATOM 195 O TYR A 13 3.925 -2.650 8.281 1.00 0.00 O ATOM 196 CB TYR A 13 1.201 -3.573 8.295 1.00 0.00 C ATOM 197 CG TYR A 13 -0.196 -3.239 8.841 1.00 0.00 C ATOM 198 CD1 TYR A 13 -1.299 -3.284 8.012 1.00 0.00 C ATOM 199 CD2 TYR A 13 -0.369 -2.884 10.166 1.00 0.00 C ATOM 200 CE1 TYR A 13 -2.553 -2.980 8.493 1.00 0.00 C ATOM 201 CE2 TYR A 13 -1.625 -2.580 10.648 1.00 0.00 C ATOM 202 CZ TYR A 13 -2.725 -2.625 9.815 1.00 0.00 C ATOM 203 OH TYR A 13 -3.981 -2.319 10.298 1.00 0.00 O ATOM 0 H TYR A 13 0.369 -1.737 5.868 1.00 0.00 H new ATOM 0 HA TYR A 13 1.420 -1.434 7.855 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.167 -4.493 7.711 1.00 0.00 H new ATOM 0 HB3 TYR A 13 1.896 -3.743 9.117 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -1.177 -3.561 6.975 1.00 0.00 H new ATOM 0 HD2 TYR A 13 0.484 -2.845 10.827 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -3.406 -3.020 7.832 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -1.749 -2.305 11.685 1.00 0.00 H new ATOM 0 HH TYR A 13 -3.919 -2.092 11.249 1.00 0.00 H new ATOM 213 N ASP A 14 3.712 -2.127 6.126 1.00 0.00 N ATOM 214 CA ASP A 14 5.180 -2.100 5.859 1.00 0.00 C ATOM 215 C ASP A 14 5.863 -0.868 6.464 1.00 0.00 C ATOM 216 O ASP A 14 7.074 -0.851 6.585 1.00 0.00 O ATOM 217 CB ASP A 14 5.380 -2.131 4.323 1.00 0.00 C ATOM 218 CG ASP A 14 5.621 -3.579 3.857 1.00 0.00 C ATOM 219 OD1 ASP A 14 4.743 -4.391 4.108 1.00 0.00 O ATOM 220 OD2 ASP A 14 6.672 -3.794 3.274 1.00 0.00 O ATOM 0 H ASP A 14 3.133 -1.914 5.314 1.00 0.00 H new ATOM 0 HA ASP A 14 5.643 -2.966 6.332 1.00 0.00 H new ATOM 0 HB2 ASP A 14 4.502 -1.720 3.824 1.00 0.00 H new ATOM 0 HB3 ASP A 14 6.227 -1.504 4.045 1.00 0.00 H new ATOM 225 N CYS A 15 5.083 0.119 6.832 1.00 0.00 N ATOM 226 CA CYS A 15 5.678 1.353 7.426 1.00 0.00 C ATOM 227 C CYS A 15 6.004 1.262 8.913 1.00 0.00 C ATOM 228 O CYS A 15 5.383 0.558 9.684 1.00 0.00 O ATOM 229 CB CYS A 15 4.728 2.540 7.226 1.00 0.00 C ATOM 230 SG CYS A 15 3.782 2.595 5.687 1.00 0.00 S ATOM 0 H CYS A 15 4.067 0.123 6.747 1.00 0.00 H new ATOM 0 HA CYS A 15 6.624 1.485 6.900 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.022 2.550 8.056 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.314 3.456 7.294 1.00 0.00 H new ATOM 235 N CYS A 16 7.014 2.027 9.217 1.00 0.00 N ATOM 236 CA CYS A 16 7.577 2.167 10.588 1.00 0.00 C ATOM 237 C CYS A 16 6.510 2.649 11.569 1.00 0.00 C ATOM 238 O CYS A 16 6.227 2.036 12.579 1.00 0.00 O ATOM 239 CB CYS A 16 8.693 3.159 10.514 1.00 0.00 C ATOM 240 SG CYS A 16 10.257 2.667 9.743 1.00 0.00 S ATOM 0 H CYS A 16 7.500 2.596 8.524 1.00 0.00 H new ATOM 0 HA CYS A 16 7.937 1.202 10.946 1.00 0.00 H new ATOM 0 HB2 CYS A 16 8.322 4.032 9.977 1.00 0.00 H new ATOM 0 HB3 CYS A 16 8.915 3.481 11.531 1.00 0.00 H new ATOM 245 N SER A 17 5.964 3.768 11.181 1.00 0.00 N ATOM 246 CA SER A 17 4.892 4.454 11.963 1.00 0.00 C ATOM 247 C SER A 17 3.554 3.691 11.957 1.00 0.00 C ATOM 248 O SER A 17 2.605 4.131 12.578 1.00 0.00 O ATOM 249 CB SER A 17 4.696 5.862 11.370 1.00 0.00 C ATOM 250 OG SER A 17 4.375 5.632 10.004 1.00 0.00 O ATOM 0 H SER A 17 6.226 4.253 10.323 1.00 0.00 H new ATOM 0 HA SER A 17 5.210 4.500 13.005 1.00 0.00 H new ATOM 0 HB2 SER A 17 3.897 6.400 11.880 1.00 0.00 H new ATOM 0 HB3 SER A 17 5.599 6.464 11.469 1.00 0.00 H new ATOM 0 HG SER A 17 5.044 6.065 9.433 1.00 0.00 H new ATOM 256 N GLY A 18 3.515 2.579 11.263 1.00 0.00 N ATOM 257 CA GLY A 18 2.264 1.765 11.196 1.00 0.00 C ATOM 258 C GLY A 18 2.022 1.197 9.799 1.00 0.00 C ATOM 259 O GLY A 18 2.616 0.204 9.425 1.00 0.00 O ATOM 0 H GLY A 18 4.302 2.199 10.737 1.00 0.00 H new ATOM 0 HA2 GLY A 18 2.325 0.947 11.914 1.00 0.00 H new ATOM 0 HA3 GLY A 18 1.414 2.382 11.488 1.00 0.00 H new ATOM 263 N SER A 19 1.150 1.853 9.070 1.00 0.00 N ATOM 264 CA SER A 19 0.817 1.401 7.683 1.00 0.00 C ATOM 265 C SER A 19 0.636 2.574 6.711 1.00 0.00 C ATOM 266 O SER A 19 0.794 3.732 7.052 1.00 0.00 O ATOM 267 CB SER A 19 -0.495 0.567 7.713 1.00 0.00 C ATOM 268 OG SER A 19 -0.432 -0.204 8.902 1.00 0.00 O ATOM 0 H SER A 19 0.652 2.688 9.380 1.00 0.00 H new ATOM 0 HA SER A 19 1.655 0.800 7.329 1.00 0.00 H new ATOM 0 HB2 SER A 19 -1.371 1.215 7.713 1.00 0.00 H new ATOM 0 HB3 SER A 19 -0.572 -0.074 6.834 1.00 0.00 H new ATOM 0 HG SER A 19 -0.568 -1.150 8.686 1.00 0.00 H new ATOM 274 N CYS A 20 0.301 2.181 5.510 1.00 0.00 N ATOM 275 CA CYS A 20 0.063 3.124 4.375 1.00 0.00 C ATOM 276 C CYS A 20 -1.436 3.426 4.283 1.00 0.00 C ATOM 277 O CYS A 20 -2.215 2.910 5.063 1.00 0.00 O ATOM 278 CB CYS A 20 0.563 2.442 3.100 1.00 0.00 C ATOM 279 SG CYS A 20 1.282 3.413 1.757 1.00 0.00 S ATOM 0 H CYS A 20 0.177 1.200 5.259 1.00 0.00 H new ATOM 0 HA CYS A 20 0.591 4.067 4.519 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.310 1.708 3.401 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.277 1.888 2.681 1.00 0.00 H new ATOM 284 N GLY A 21 -1.795 4.252 3.332 1.00 0.00 N ATOM 285 CA GLY A 21 -3.243 4.602 3.165 1.00 0.00 C ATOM 286 C GLY A 21 -3.465 5.996 2.587 1.00 0.00 C ATOM 287 O GLY A 21 -4.592 6.366 2.318 1.00 0.00 O ATOM 0 H GLY A 21 -1.158 4.696 2.670 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -3.714 3.867 2.513 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -3.740 4.534 4.133 1.00 0.00 H new ATOM 291 N ARG A 22 -2.394 6.730 2.407 1.00 0.00 N ATOM 292 CA ARG A 22 -2.509 8.111 1.842 1.00 0.00 C ATOM 293 C ARG A 22 -2.264 8.016 0.326 1.00 0.00 C ATOM 294 O ARG A 22 -1.715 8.913 -0.283 1.00 0.00 O ATOM 295 CB ARG A 22 -1.458 9.017 2.519 1.00 0.00 C ATOM 296 CG ARG A 22 -1.985 10.482 2.552 1.00 0.00 C ATOM 297 CD ARG A 22 -0.860 11.473 2.196 1.00 0.00 C ATOM 298 NE ARG A 22 -0.393 11.202 0.799 1.00 0.00 N ATOM 299 CZ ARG A 22 -1.022 11.665 -0.253 1.00 0.00 C ATOM 300 NH1 ARG A 22 -2.100 12.394 -0.122 1.00 0.00 N ATOM 301 NH2 ARG A 22 -0.538 11.375 -1.428 1.00 0.00 N ATOM 0 H ARG A 22 -1.444 6.432 2.627 1.00 0.00 H new ATOM 0 HA ARG A 22 -3.495 8.539 2.024 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -1.258 8.667 3.532 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -0.515 8.970 1.974 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -2.810 10.593 1.849 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -2.378 10.710 3.543 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -1.221 12.498 2.280 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -0.031 11.369 2.896 1.00 0.00 H new ATOM 0 HE ARG A 22 0.445 10.637 0.662 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -2.461 12.608 0.808 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -2.580 12.748 -0.949 1.00 0.00 H new ATOM 0 HH21 ARG A 22 0.304 10.805 -1.506 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -1.001 11.718 -2.269 1.00 0.00 H new ATOM 315 N SER A 23 -2.690 6.899 -0.210 1.00 0.00 N ATOM 316 CA SER A 23 -2.573 6.562 -1.663 1.00 0.00 C ATOM 317 C SER A 23 -1.099 6.551 -2.102 1.00 0.00 C ATOM 318 O SER A 23 -0.559 7.505 -2.628 1.00 0.00 O ATOM 319 CB SER A 23 -3.437 7.597 -2.500 1.00 0.00 C ATOM 320 OG SER A 23 -2.743 8.833 -2.586 1.00 0.00 O ATOM 0 H SER A 23 -3.141 6.165 0.336 1.00 0.00 H new ATOM 0 HA SER A 23 -2.960 5.559 -1.845 1.00 0.00 H new ATOM 0 HB2 SER A 23 -3.627 7.204 -3.499 1.00 0.00 H new ATOM 0 HB3 SER A 23 -4.407 7.745 -2.026 1.00 0.00 H new ATOM 0 HG SER A 23 -1.993 8.832 -1.955 1.00 0.00 H new ATOM 326 N GLY A 24 -0.492 5.419 -1.845 1.00 0.00 N ATOM 327 CA GLY A 24 0.943 5.209 -2.195 1.00 0.00 C ATOM 328 C GLY A 24 1.898 5.784 -1.138 1.00 0.00 C ATOM 329 O GLY A 24 3.098 5.655 -1.288 1.00 0.00 O ATOM 0 H GLY A 24 -0.940 4.619 -1.399 1.00 0.00 H new ATOM 0 HA2 GLY A 24 1.133 4.142 -2.309 1.00 0.00 H new ATOM 0 HA3 GLY A 24 1.150 5.675 -3.159 1.00 0.00 H new ATOM 333 N LYS A 25 1.354 6.396 -0.110 1.00 0.00 N ATOM 334 CA LYS A 25 2.215 6.988 0.965 1.00 0.00 C ATOM 335 C LYS A 25 1.884 6.419 2.353 1.00 0.00 C ATOM 336 O LYS A 25 0.749 6.101 2.672 1.00 0.00 O ATOM 337 CB LYS A 25 2.029 8.542 0.906 1.00 0.00 C ATOM 338 CG LYS A 25 2.203 9.251 2.275 1.00 0.00 C ATOM 339 CD LYS A 25 2.690 10.723 2.102 1.00 0.00 C ATOM 340 CE LYS A 25 3.983 10.813 1.260 1.00 0.00 C ATOM 341 NZ LYS A 25 4.933 11.784 1.872 1.00 0.00 N ATOM 0 H LYS A 25 0.350 6.511 0.030 1.00 0.00 H new ATOM 0 HA LYS A 25 3.259 6.727 0.794 1.00 0.00 H new ATOM 0 HB2 LYS A 25 2.748 8.957 0.200 1.00 0.00 H new ATOM 0 HB3 LYS A 25 1.035 8.764 0.517 1.00 0.00 H new ATOM 0 HG2 LYS A 25 1.255 9.242 2.813 1.00 0.00 H new ATOM 0 HG3 LYS A 25 2.920 8.699 2.883 1.00 0.00 H new ATOM 0 HD2 LYS A 25 1.905 11.310 1.625 1.00 0.00 H new ATOM 0 HD3 LYS A 25 2.866 11.164 3.083 1.00 0.00 H new ATOM 0 HE2 LYS A 25 4.450 9.830 1.192 1.00 0.00 H new ATOM 0 HE3 LYS A 25 3.742 11.122 0.243 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 5.067 12.591 1.229 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 4.548 12.122 2.777 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 5.848 11.318 2.037 1.00 0.00 H new ATOM 355 N CYS A 26 2.949 6.327 3.117 1.00 0.00 N ATOM 356 CA CYS A 26 2.888 5.801 4.513 1.00 0.00 C ATOM 357 C CYS A 26 2.271 6.806 5.488 1.00 0.00 C ATOM 358 O CYS A 26 2.767 7.898 5.685 1.00 0.00 O ATOM 359 CB CYS A 26 4.306 5.441 4.988 1.00 0.00 C ATOM 360 SG CYS A 26 4.921 3.803 4.539 1.00 0.00 S ATOM 0 H CYS A 26 3.884 6.604 2.817 1.00 0.00 H new ATOM 0 HA CYS A 26 2.250 4.917 4.500 1.00 0.00 H new ATOM 0 HB2 CYS A 26 4.997 6.184 4.591 1.00 0.00 H new ATOM 0 HB3 CYS A 26 4.333 5.529 6.074 1.00 0.00 H new