USER MOD reduce.3.24.130724 H: found=0, std=0, add=180, rem=0, adj=10 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 Single : A 1 CYS N :NH3+ -139:sc= 0.661 (180deg=0.0783) USER MOD Single : A 2 LYS NZ :NH3+ 178:sc= 0.623 (180deg=0.543) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 GLN : amide:sc= -1.08 K(o=-1.1,f=-4.1!) USER MOD Single : A 7 SER OG : rot 34:sc= 0.591 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 46:sc= 0.111 USER MOD Single : A 23 SER OG : rot -70:sc= 1.07 USER MOD Single : A 25 LYS NZ :NH3+ 149:sc= -0.786 (180deg=-3.41!) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 11.904 -1.487 8.369 1.00 0.00 N ATOM 2 CA CYS A 1 10.604 -0.900 7.938 1.00 0.00 C ATOM 3 C CYS A 1 10.845 0.413 7.171 1.00 0.00 C ATOM 4 O CYS A 1 11.975 0.753 6.874 1.00 0.00 O ATOM 5 CB CYS A 1 9.737 -0.644 9.184 1.00 0.00 C ATOM 6 SG CYS A 1 10.540 -0.037 10.690 1.00 0.00 S ATOM 0 H1 CYS A 1 11.882 -2.518 8.232 1.00 0.00 H new ATOM 0 H2 CYS A 1 12.674 -1.079 7.802 1.00 0.00 H new ATOM 0 H3 CYS A 1 12.064 -1.275 9.374 1.00 0.00 H new ATOM 0 HA CYS A 1 10.088 -1.592 7.273 1.00 0.00 H new ATOM 0 HB2 CYS A 1 8.965 0.074 8.908 1.00 0.00 H new ATOM 0 HB3 CYS A 1 9.230 -1.577 9.432 1.00 0.00 H new ATOM 13 N LYS A 2 9.776 1.112 6.872 1.00 0.00 N ATOM 14 CA LYS A 2 9.875 2.407 6.123 1.00 0.00 C ATOM 15 C LYS A 2 9.610 3.595 7.056 1.00 0.00 C ATOM 16 O LYS A 2 9.156 3.418 8.168 1.00 0.00 O ATOM 17 CB LYS A 2 8.839 2.421 4.979 1.00 0.00 C ATOM 18 CG LYS A 2 8.869 1.114 4.149 1.00 0.00 C ATOM 19 CD LYS A 2 9.813 1.263 2.937 1.00 0.00 C ATOM 20 CE LYS A 2 9.561 0.111 1.945 1.00 0.00 C ATOM 21 NZ LYS A 2 10.075 -1.173 2.501 1.00 0.00 N ATOM 0 H LYS A 2 8.825 0.837 7.118 1.00 0.00 H new ATOM 0 HA LYS A 2 10.883 2.496 5.717 1.00 0.00 H new ATOM 0 HB2 LYS A 2 7.842 2.562 5.396 1.00 0.00 H new ATOM 0 HB3 LYS A 2 9.034 3.270 4.324 1.00 0.00 H new ATOM 0 HG2 LYS A 2 9.201 0.286 4.776 1.00 0.00 H new ATOM 0 HG3 LYS A 2 7.863 0.871 3.806 1.00 0.00 H new ATOM 0 HD2 LYS A 2 9.645 2.222 2.447 1.00 0.00 H new ATOM 0 HD3 LYS A 2 10.852 1.252 3.268 1.00 0.00 H new ATOM 0 HE2 LYS A 2 8.494 0.025 1.741 1.00 0.00 H new ATOM 0 HE3 LYS A 2 10.051 0.326 0.995 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 9.868 -1.946 1.837 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 11.103 -1.103 2.642 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 9.613 -1.366 3.412 1.00 0.00 H new ATOM 35 N LEU A 3 9.906 4.776 6.574 1.00 0.00 N ATOM 36 CA LEU A 3 9.700 6.019 7.365 1.00 0.00 C ATOM 37 C LEU A 3 8.385 6.667 6.892 1.00 0.00 C ATOM 38 O LEU A 3 7.836 6.294 5.870 1.00 0.00 O ATOM 39 CB LEU A 3 10.948 6.904 7.101 1.00 0.00 C ATOM 40 CG LEU A 3 11.129 8.083 8.095 1.00 0.00 C ATOM 41 CD1 LEU A 3 10.289 9.296 7.637 1.00 0.00 C ATOM 42 CD2 LEU A 3 10.789 7.677 9.548 1.00 0.00 C ATOM 0 H LEU A 3 10.291 4.930 5.642 1.00 0.00 H new ATOM 0 HA LEU A 3 9.606 5.854 8.438 1.00 0.00 H new ATOM 0 HB2 LEU A 3 11.837 6.275 7.139 1.00 0.00 H new ATOM 0 HB3 LEU A 3 10.884 7.306 6.090 1.00 0.00 H new ATOM 0 HG LEU A 3 12.182 8.366 8.092 1.00 0.00 H new ATOM 0 HD11 LEU A 3 10.423 10.118 8.341 1.00 0.00 H new ATOM 0 HD12 LEU A 3 10.615 9.611 6.646 1.00 0.00 H new ATOM 0 HD13 LEU A 3 9.236 9.017 7.601 1.00 0.00 H new ATOM 0 HD21 LEU A 3 10.930 8.533 10.208 1.00 0.00 H new ATOM 0 HD22 LEU A 3 9.752 7.346 9.600 1.00 0.00 H new ATOM 0 HD23 LEU A 3 11.445 6.865 9.862 1.00 0.00 H new ATOM 54 N LYS A 4 7.904 7.622 7.645 1.00 0.00 N ATOM 55 CA LYS A 4 6.634 8.312 7.273 1.00 0.00 C ATOM 56 C LYS A 4 6.726 8.887 5.853 1.00 0.00 C ATOM 57 O LYS A 4 7.725 9.447 5.447 1.00 0.00 O ATOM 58 CB LYS A 4 6.370 9.436 8.293 1.00 0.00 C ATOM 59 CG LYS A 4 4.888 9.904 8.200 1.00 0.00 C ATOM 60 CD LYS A 4 4.762 11.164 7.308 1.00 0.00 C ATOM 61 CE LYS A 4 5.036 12.427 8.144 1.00 0.00 C ATOM 62 NZ LYS A 4 4.957 13.632 7.272 1.00 0.00 N ATOM 0 H LYS A 4 8.339 7.955 8.506 1.00 0.00 H new ATOM 0 HA LYS A 4 5.811 7.598 7.288 1.00 0.00 H new ATOM 0 HB2 LYS A 4 6.585 9.081 9.301 1.00 0.00 H new ATOM 0 HB3 LYS A 4 7.038 10.276 8.101 1.00 0.00 H new ATOM 0 HG2 LYS A 4 4.274 9.101 7.792 1.00 0.00 H new ATOM 0 HG3 LYS A 4 4.507 10.120 9.198 1.00 0.00 H new ATOM 0 HD2 LYS A 4 5.468 11.106 6.479 1.00 0.00 H new ATOM 0 HD3 LYS A 4 3.764 11.214 6.874 1.00 0.00 H new ATOM 0 HE2 LYS A 4 4.310 12.504 8.954 1.00 0.00 H new ATOM 0 HE3 LYS A 4 6.022 12.363 8.605 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 5.142 14.484 7.839 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 5.666 13.559 6.514 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 4.007 13.695 6.853 1.00 0.00 H new ATOM 76 N GLY A 5 5.639 8.707 5.158 1.00 0.00 N ATOM 77 CA GLY A 5 5.492 9.175 3.755 1.00 0.00 C ATOM 78 C GLY A 5 6.193 8.268 2.732 1.00 0.00 C ATOM 79 O GLY A 5 6.370 8.684 1.602 1.00 0.00 O ATOM 0 H GLY A 5 4.812 8.234 5.523 1.00 0.00 H new ATOM 0 HA2 GLY A 5 4.432 9.235 3.509 1.00 0.00 H new ATOM 0 HA3 GLY A 5 5.896 10.184 3.672 1.00 0.00 H new ATOM 83 N GLN A 6 6.573 7.072 3.122 1.00 0.00 N ATOM 84 CA GLN A 6 7.259 6.165 2.143 1.00 0.00 C ATOM 85 C GLN A 6 6.202 5.488 1.280 1.00 0.00 C ATOM 86 O GLN A 6 5.174 5.077 1.779 1.00 0.00 O ATOM 87 CB GLN A 6 8.074 5.086 2.884 1.00 0.00 C ATOM 88 CG GLN A 6 9.580 5.318 2.628 1.00 0.00 C ATOM 89 CD GLN A 6 10.136 6.452 3.504 1.00 0.00 C ATOM 90 OE1 GLN A 6 9.454 7.396 3.856 1.00 0.00 O ATOM 91 NE2 GLN A 6 11.385 6.390 3.874 1.00 0.00 N ATOM 0 H GLN A 6 6.441 6.690 4.058 1.00 0.00 H new ATOM 0 HA GLN A 6 7.938 6.753 1.525 1.00 0.00 H new ATOM 0 HB2 GLN A 6 7.865 5.126 3.953 1.00 0.00 H new ATOM 0 HB3 GLN A 6 7.783 4.094 2.539 1.00 0.00 H new ATOM 0 HG2 GLN A 6 10.130 4.399 2.830 1.00 0.00 H new ATOM 0 HG3 GLN A 6 9.738 5.559 1.577 1.00 0.00 H new ATOM 0 HE21 GLN A 6 11.964 5.602 3.584 1.00 0.00 H new ATOM 0 HE22 GLN A 6 11.782 7.129 4.454 1.00 0.00 H new ATOM 100 N SER A 7 6.496 5.388 0.008 1.00 0.00 N ATOM 101 CA SER A 7 5.542 4.753 -0.934 1.00 0.00 C ATOM 102 C SER A 7 5.139 3.325 -0.540 1.00 0.00 C ATOM 103 O SER A 7 5.932 2.405 -0.595 1.00 0.00 O ATOM 104 CB SER A 7 6.163 4.743 -2.325 1.00 0.00 C ATOM 105 OG SER A 7 7.423 4.100 -2.186 1.00 0.00 O ATOM 0 H SER A 7 7.362 5.723 -0.415 1.00 0.00 H new ATOM 0 HA SER A 7 4.626 5.344 -0.909 1.00 0.00 H new ATOM 0 HB2 SER A 7 5.528 4.209 -3.032 1.00 0.00 H new ATOM 0 HB3 SER A 7 6.282 5.757 -2.707 1.00 0.00 H new ATOM 0 HG SER A 7 7.359 3.398 -1.505 1.00 0.00 H new ATOM 111 N CYS A 8 3.896 3.208 -0.150 1.00 0.00 N ATOM 112 CA CYS A 8 3.343 1.883 0.268 1.00 0.00 C ATOM 113 C CYS A 8 1.822 1.838 0.236 1.00 0.00 C ATOM 114 O CYS A 8 1.152 2.851 0.194 1.00 0.00 O ATOM 115 CB CYS A 8 3.828 1.551 1.681 1.00 0.00 C ATOM 116 SG CYS A 8 3.404 2.624 3.070 1.00 0.00 S ATOM 0 H CYS A 8 3.233 3.982 -0.103 1.00 0.00 H new ATOM 0 HA CYS A 8 3.703 1.146 -0.450 1.00 0.00 H new ATOM 0 HB2 CYS A 8 3.461 0.553 1.921 1.00 0.00 H new ATOM 0 HB3 CYS A 8 4.916 1.490 1.642 1.00 0.00 H new ATOM 121 N ARG A 9 1.348 0.620 0.268 1.00 0.00 N ATOM 122 CA ARG A 9 -0.124 0.340 0.241 1.00 0.00 C ATOM 123 C ARG A 9 -0.644 -0.027 1.635 1.00 0.00 C ATOM 124 O ARG A 9 0.096 -0.521 2.464 1.00 0.00 O ATOM 125 CB ARG A 9 -0.379 -0.818 -0.740 1.00 0.00 C ATOM 126 CG ARG A 9 -1.882 -0.878 -1.106 1.00 0.00 C ATOM 127 CD ARG A 9 -2.075 -1.690 -2.398 1.00 0.00 C ATOM 128 NE ARG A 9 -1.471 -3.047 -2.210 1.00 0.00 N ATOM 129 CZ ARG A 9 -1.341 -3.883 -3.210 1.00 0.00 C ATOM 130 NH1 ARG A 9 -1.739 -3.552 -4.411 1.00 0.00 N ATOM 131 NH2 ARG A 9 -0.806 -5.047 -2.969 1.00 0.00 N ATOM 0 H ARG A 9 1.932 -0.215 0.313 1.00 0.00 H new ATOM 0 HA ARG A 9 -0.655 1.236 -0.082 1.00 0.00 H new ATOM 0 HB2 ARG A 9 0.218 -0.681 -1.641 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -0.067 -1.761 -0.292 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -2.445 -1.334 -0.292 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -2.273 0.131 -1.238 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -3.136 -1.778 -2.633 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -1.603 -1.180 -3.238 1.00 0.00 H new ATOM 0 HE ARG A 9 -1.153 -3.327 -1.282 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -2.155 -2.635 -4.576 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -1.633 -4.210 -5.183 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -0.503 -5.283 -2.024 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -0.690 -5.721 -3.725 1.00 0.00 H new ATOM 145 N LYS A 10 -1.913 0.234 1.835 1.00 0.00 N ATOM 146 CA LYS A 10 -2.588 -0.058 3.139 1.00 0.00 C ATOM 147 C LYS A 10 -2.261 -1.469 3.640 1.00 0.00 C ATOM 148 O LYS A 10 -1.642 -1.628 4.672 1.00 0.00 O ATOM 149 CB LYS A 10 -4.115 0.093 2.951 1.00 0.00 C ATOM 150 CG LYS A 10 -4.462 1.577 2.726 1.00 0.00 C ATOM 151 CD LYS A 10 -5.988 1.745 2.566 1.00 0.00 C ATOM 152 CE LYS A 10 -6.330 3.245 2.505 1.00 0.00 C ATOM 153 NZ LYS A 10 -7.804 3.424 2.380 1.00 0.00 N ATOM 0 H LYS A 10 -2.524 0.648 1.131 1.00 0.00 H new ATOM 0 HA LYS A 10 -2.225 0.647 3.887 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -4.448 -0.502 2.101 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -4.639 -0.285 3.829 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -4.109 2.173 3.567 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -3.952 1.947 1.837 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -6.327 1.245 1.659 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -6.507 1.275 3.402 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -5.969 3.746 3.403 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -5.825 3.708 1.657 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -8.028 4.439 2.339 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -8.138 2.961 1.511 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -8.276 2.998 3.203 1.00 0.00 H new ATOM 167 N THR A 11 -2.686 -2.440 2.874 1.00 0.00 N ATOM 168 CA THR A 11 -2.454 -3.880 3.214 1.00 0.00 C ATOM 169 C THR A 11 -0.965 -4.206 3.450 1.00 0.00 C ATOM 170 O THR A 11 -0.649 -5.164 4.129 1.00 0.00 O ATOM 171 CB THR A 11 -3.030 -4.732 2.049 1.00 0.00 C ATOM 172 OG1 THR A 11 -2.745 -6.086 2.378 1.00 0.00 O ATOM 173 CG2 THR A 11 -2.279 -4.484 0.723 1.00 0.00 C ATOM 0 H THR A 11 -3.198 -2.293 2.004 1.00 0.00 H new ATOM 0 HA THR A 11 -2.956 -4.110 4.154 1.00 0.00 H new ATOM 0 HB THR A 11 -4.086 -4.489 1.927 1.00 0.00 H new ATOM 0 HG1 THR A 11 -3.090 -6.673 1.673 1.00 0.00 H new ATOM 0 HG21 THR A 11 -2.715 -5.100 -0.063 1.00 0.00 H new ATOM 0 HG22 THR A 11 -2.363 -3.432 0.448 1.00 0.00 H new ATOM 0 HG23 THR A 11 -1.228 -4.744 0.846 1.00 0.00 H new ATOM 181 N SER A 12 -0.103 -3.399 2.883 1.00 0.00 N ATOM 182 CA SER A 12 1.367 -3.615 3.040 1.00 0.00 C ATOM 183 C SER A 12 1.856 -3.289 4.456 1.00 0.00 C ATOM 184 O SER A 12 2.606 -4.056 5.028 1.00 0.00 O ATOM 185 CB SER A 12 2.111 -2.731 2.019 1.00 0.00 C ATOM 186 OG SER A 12 3.405 -3.310 1.940 1.00 0.00 O ATOM 0 H SER A 12 -0.358 -2.593 2.313 1.00 0.00 H new ATOM 0 HA SER A 12 1.574 -4.670 2.863 1.00 0.00 H new ATOM 0 HB2 SER A 12 1.612 -2.735 1.050 1.00 0.00 H new ATOM 0 HB3 SER A 12 2.158 -1.693 2.349 1.00 0.00 H new ATOM 0 HG SER A 12 3.951 -2.804 1.303 1.00 0.00 H new ATOM 192 N TYR A 13 1.414 -2.166 4.971 1.00 0.00 N ATOM 193 CA TYR A 13 1.811 -1.709 6.351 1.00 0.00 C ATOM 194 C TYR A 13 3.346 -1.761 6.519 1.00 0.00 C ATOM 195 O TYR A 13 3.865 -2.003 7.592 1.00 0.00 O ATOM 196 CB TYR A 13 1.137 -2.625 7.404 1.00 0.00 C ATOM 197 CG TYR A 13 -0.394 -2.543 7.311 1.00 0.00 C ATOM 198 CD1 TYR A 13 -1.063 -1.385 7.662 1.00 0.00 C ATOM 199 CD2 TYR A 13 -1.126 -3.633 6.879 1.00 0.00 C ATOM 200 CE1 TYR A 13 -2.439 -1.320 7.580 1.00 0.00 C ATOM 201 CE2 TYR A 13 -2.501 -3.567 6.796 1.00 0.00 C ATOM 202 CZ TYR A 13 -3.167 -2.410 7.147 1.00 0.00 C ATOM 203 OH TYR A 13 -4.544 -2.347 7.062 1.00 0.00 O ATOM 0 H TYR A 13 0.781 -1.530 4.486 1.00 0.00 H new ATOM 0 HA TYR A 13 1.483 -0.679 6.493 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.459 -3.655 7.253 1.00 0.00 H new ATOM 0 HB3 TYR A 13 1.460 -2.334 8.404 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -0.505 -0.525 8.003 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -0.616 -4.545 6.604 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -2.950 -0.410 7.857 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -3.060 -4.426 6.454 1.00 0.00 H new ATOM 0 HH TYR A 13 -4.891 -3.204 6.738 1.00 0.00 H new ATOM 213 N ASP A 14 4.018 -1.520 5.422 1.00 0.00 N ATOM 214 CA ASP A 14 5.513 -1.531 5.389 1.00 0.00 C ATOM 215 C ASP A 14 6.152 -0.448 6.272 1.00 0.00 C ATOM 216 O ASP A 14 7.318 -0.541 6.608 1.00 0.00 O ATOM 217 CB ASP A 14 5.959 -1.346 3.917 1.00 0.00 C ATOM 218 CG ASP A 14 7.259 -2.123 3.607 1.00 0.00 C ATOM 219 OD1 ASP A 14 8.167 -2.061 4.420 1.00 0.00 O ATOM 220 OD2 ASP A 14 7.272 -2.744 2.557 1.00 0.00 O ATOM 0 H ASP A 14 3.581 -1.311 4.524 1.00 0.00 H new ATOM 0 HA ASP A 14 5.852 -2.484 5.794 1.00 0.00 H new ATOM 0 HB2 ASP A 14 5.165 -1.686 3.252 1.00 0.00 H new ATOM 0 HB3 ASP A 14 6.112 -0.286 3.715 1.00 0.00 H new ATOM 225 N CYS A 15 5.376 0.545 6.626 1.00 0.00 N ATOM 226 CA CYS A 15 5.914 1.646 7.483 1.00 0.00 C ATOM 227 C CYS A 15 6.170 1.153 8.904 1.00 0.00 C ATOM 228 O CYS A 15 5.466 0.308 9.424 1.00 0.00 O ATOM 229 CB CYS A 15 4.910 2.798 7.517 1.00 0.00 C ATOM 230 SG CYS A 15 3.882 2.963 6.044 1.00 0.00 S ATOM 0 H CYS A 15 4.396 0.641 6.360 1.00 0.00 H new ATOM 0 HA CYS A 15 6.859 1.986 7.059 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.260 2.667 8.382 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.455 3.730 7.667 1.00 0.00 H new ATOM 235 N CYS A 16 7.194 1.731 9.468 1.00 0.00 N ATOM 236 CA CYS A 16 7.642 1.412 10.852 1.00 0.00 C ATOM 237 C CYS A 16 6.487 1.552 11.832 1.00 0.00 C ATOM 238 O CYS A 16 6.131 0.635 12.547 1.00 0.00 O ATOM 239 CB CYS A 16 8.760 2.364 11.179 1.00 0.00 C ATOM 240 SG CYS A 16 10.400 1.972 10.522 1.00 0.00 S ATOM 0 H CYS A 16 7.761 2.441 9.005 1.00 0.00 H new ATOM 0 HA CYS A 16 7.990 0.382 10.926 1.00 0.00 H new ATOM 0 HB2 CYS A 16 8.479 3.353 10.816 1.00 0.00 H new ATOM 0 HB3 CYS A 16 8.838 2.433 12.264 1.00 0.00 H new ATOM 245 N SER A 17 5.955 2.738 11.795 1.00 0.00 N ATOM 246 CA SER A 17 4.802 3.103 12.672 1.00 0.00 C ATOM 247 C SER A 17 3.465 2.670 12.045 1.00 0.00 C ATOM 248 O SER A 17 2.439 2.769 12.691 1.00 0.00 O ATOM 249 CB SER A 17 4.811 4.624 12.882 1.00 0.00 C ATOM 250 OG SER A 17 6.057 4.875 13.519 1.00 0.00 O ATOM 0 H SER A 17 6.275 3.488 11.182 1.00 0.00 H new ATOM 0 HA SER A 17 4.903 2.586 13.626 1.00 0.00 H new ATOM 0 HB2 SER A 17 4.732 5.158 11.935 1.00 0.00 H new ATOM 0 HB3 SER A 17 3.974 4.947 13.501 1.00 0.00 H new ATOM 0 HG SER A 17 6.149 5.835 13.691 1.00 0.00 H new ATOM 256 N GLY A 18 3.512 2.202 10.818 1.00 0.00 N ATOM 257 CA GLY A 18 2.267 1.759 10.112 1.00 0.00 C ATOM 258 C GLY A 18 1.467 3.012 9.736 1.00 0.00 C ATOM 259 O GLY A 18 0.960 3.690 10.611 1.00 0.00 O ATOM 0 H GLY A 18 4.368 2.108 10.272 1.00 0.00 H new ATOM 0 HA2 GLY A 18 2.518 1.185 9.220 1.00 0.00 H new ATOM 0 HA3 GLY A 18 1.675 1.107 10.755 1.00 0.00 H new ATOM 263 N SER A 19 1.368 3.296 8.461 1.00 0.00 N ATOM 264 CA SER A 19 0.605 4.514 8.032 1.00 0.00 C ATOM 265 C SER A 19 0.073 4.455 6.593 1.00 0.00 C ATOM 266 O SER A 19 -0.783 5.241 6.235 1.00 0.00 O ATOM 267 CB SER A 19 1.537 5.720 8.189 1.00 0.00 C ATOM 268 OG SER A 19 1.023 6.448 9.295 1.00 0.00 O ATOM 0 H SER A 19 1.776 2.746 7.705 1.00 0.00 H new ATOM 0 HA SER A 19 -0.281 4.587 8.663 1.00 0.00 H new ATOM 0 HB2 SER A 19 2.564 5.403 8.370 1.00 0.00 H new ATOM 0 HB3 SER A 19 1.546 6.330 7.286 1.00 0.00 H new ATOM 0 HG SER A 19 0.829 5.831 10.031 1.00 0.00 H new ATOM 274 N CYS A 20 0.600 3.537 5.823 1.00 0.00 N ATOM 275 CA CYS A 20 0.176 3.361 4.391 1.00 0.00 C ATOM 276 C CYS A 20 -1.331 3.536 4.159 1.00 0.00 C ATOM 277 O CYS A 20 -2.144 2.947 4.844 1.00 0.00 O ATOM 278 CB CYS A 20 0.594 1.971 3.916 1.00 0.00 C ATOM 279 SG CYS A 20 2.287 1.472 4.297 1.00 0.00 S ATOM 0 H CYS A 20 1.323 2.886 6.129 1.00 0.00 H new ATOM 0 HA CYS A 20 0.670 4.149 3.823 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -0.085 1.241 4.355 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.458 1.923 2.836 1.00 0.00 H new ATOM 284 N GLY A 21 -1.632 4.357 3.186 1.00 0.00 N ATOM 285 CA GLY A 21 -3.046 4.659 2.808 1.00 0.00 C ATOM 286 C GLY A 21 -3.184 6.128 2.394 1.00 0.00 C ATOM 287 O GLY A 21 -4.280 6.652 2.329 1.00 0.00 O ATOM 0 H GLY A 21 -0.936 4.844 2.622 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -3.356 4.012 1.987 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -3.707 4.447 3.648 1.00 0.00 H new ATOM 291 N ARG A 22 -2.058 6.743 2.125 1.00 0.00 N ATOM 292 CA ARG A 22 -2.013 8.177 1.706 1.00 0.00 C ATOM 293 C ARG A 22 -1.975 8.245 0.167 1.00 0.00 C ATOM 294 O ARG A 22 -1.369 9.126 -0.411 1.00 0.00 O ATOM 295 CB ARG A 22 -0.750 8.819 2.344 1.00 0.00 C ATOM 296 CG ARG A 22 -1.111 10.165 3.021 1.00 0.00 C ATOM 297 CD ARG A 22 -1.508 11.233 1.976 1.00 0.00 C ATOM 298 NE ARG A 22 -0.391 11.396 0.993 1.00 0.00 N ATOM 299 CZ ARG A 22 -0.358 12.404 0.158 1.00 0.00 C ATOM 300 NH1 ARG A 22 -1.308 13.302 0.159 1.00 0.00 N ATOM 301 NH2 ARG A 22 0.646 12.483 -0.670 1.00 0.00 N ATOM 0 H ARG A 22 -1.143 6.296 2.181 1.00 0.00 H new ATOM 0 HA ARG A 22 -2.894 8.725 2.042 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -0.321 8.139 3.079 1.00 0.00 H new ATOM 0 HB3 ARG A 22 0.009 8.982 1.579 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -1.934 10.014 3.719 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -0.261 10.521 3.603 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -2.421 10.934 1.461 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -1.716 12.182 2.469 1.00 0.00 H new ATOM 0 HE ARG A 22 0.361 10.707 0.973 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -2.085 13.222 0.815 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -1.272 14.083 -0.496 1.00 0.00 H new ATOM 0 HH21 ARG A 22 1.377 11.772 -0.655 1.00 0.00 H new ATOM 0 HH22 ARG A 22 0.701 13.256 -1.333 1.00 0.00 H new ATOM 315 N SER A 23 -2.641 7.274 -0.410 1.00 0.00 N ATOM 316 CA SER A 23 -2.789 7.075 -1.893 1.00 0.00 C ATOM 317 C SER A 23 -1.536 6.411 -2.492 1.00 0.00 C ATOM 318 O SER A 23 -1.188 6.617 -3.640 1.00 0.00 O ATOM 319 CB SER A 23 -3.083 8.470 -2.582 1.00 0.00 C ATOM 320 OG SER A 23 -1.840 9.066 -2.937 1.00 0.00 O ATOM 0 H SER A 23 -3.125 6.557 0.130 1.00 0.00 H new ATOM 0 HA SER A 23 -3.627 6.404 -2.080 1.00 0.00 H new ATOM 0 HB2 SER A 23 -3.704 8.333 -3.467 1.00 0.00 H new ATOM 0 HB3 SER A 23 -3.635 9.120 -1.903 1.00 0.00 H new ATOM 0 HG SER A 23 -1.366 9.342 -2.125 1.00 0.00 H new ATOM 326 N GLY A 24 -0.903 5.619 -1.664 1.00 0.00 N ATOM 327 CA GLY A 24 0.335 4.887 -2.066 1.00 0.00 C ATOM 328 C GLY A 24 1.537 5.441 -1.300 1.00 0.00 C ATOM 329 O GLY A 24 2.633 5.449 -1.819 1.00 0.00 O ATOM 0 H GLY A 24 -1.200 5.446 -0.704 1.00 0.00 H new ATOM 0 HA2 GLY A 24 0.221 3.822 -1.862 1.00 0.00 H new ATOM 0 HA3 GLY A 24 0.497 4.990 -3.139 1.00 0.00 H new ATOM 333 N LYS A 25 1.285 5.885 -0.091 1.00 0.00 N ATOM 334 CA LYS A 25 2.362 6.460 0.787 1.00 0.00 C ATOM 335 C LYS A 25 2.026 6.278 2.275 1.00 0.00 C ATOM 336 O LYS A 25 0.867 6.147 2.619 1.00 0.00 O ATOM 337 CB LYS A 25 2.510 7.970 0.401 1.00 0.00 C ATOM 338 CG LYS A 25 2.937 8.863 1.558 1.00 0.00 C ATOM 339 CD LYS A 25 3.119 10.324 1.064 1.00 0.00 C ATOM 340 CE LYS A 25 2.581 11.320 2.113 1.00 0.00 C ATOM 341 NZ LYS A 25 3.612 11.585 3.156 1.00 0.00 N ATOM 0 H LYS A 25 0.359 5.874 0.335 1.00 0.00 H new ATOM 0 HA LYS A 25 3.307 5.939 0.632 1.00 0.00 H new ATOM 0 HB2 LYS A 25 3.240 8.060 -0.403 1.00 0.00 H new ATOM 0 HB3 LYS A 25 1.559 8.330 0.009 1.00 0.00 H new ATOM 0 HG2 LYS A 25 2.188 8.829 2.350 1.00 0.00 H new ATOM 0 HG3 LYS A 25 3.870 8.496 1.986 1.00 0.00 H new ATOM 0 HD2 LYS A 25 4.174 10.521 0.874 1.00 0.00 H new ATOM 0 HD3 LYS A 25 2.594 10.463 0.119 1.00 0.00 H new ATOM 0 HE2 LYS A 25 2.299 12.254 1.626 1.00 0.00 H new ATOM 0 HE3 LYS A 25 1.680 10.918 2.577 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 3.501 12.555 3.515 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 3.495 10.910 3.939 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 4.560 11.475 2.743 1.00 0.00 H new ATOM 355 N CYS A 26 3.043 6.273 3.113 1.00 0.00 N ATOM 356 CA CYS A 26 2.794 6.105 4.578 1.00 0.00 C ATOM 357 C CYS A 26 2.165 7.390 5.141 1.00 0.00 C ATOM 358 O CYS A 26 2.832 8.339 5.501 1.00 0.00 O ATOM 359 CB CYS A 26 4.136 5.793 5.286 1.00 0.00 C ATOM 360 SG CYS A 26 4.919 4.224 4.862 1.00 0.00 S ATOM 0 H CYS A 26 4.022 6.377 2.845 1.00 0.00 H new ATOM 0 HA CYS A 26 2.104 5.279 4.751 1.00 0.00 H new ATOM 0 HB2 CYS A 26 4.837 6.597 5.060 1.00 0.00 H new ATOM 0 HB3 CYS A 26 3.967 5.811 6.363 1.00 0.00 H new