USER MOD reduce.3.24.130724 H: found=0, std=0, add=202, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 202 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 5 THR OG1 : rot 180:sc= 0.0269 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 ASN : amide:sc= -3.22 K(o=-3.2,f=-9.9!) USER MOD Single : A 14 HIS : no HD1:sc= -0.049 X(o=-0.049,f=-0.41) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 163:sc= -0.0173 (180deg=-0.188) USER MOD Single : A 23 SER OG : rot 180:sc= 0.0424 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 29 N CYS A 3 6.574 2.354 1.153 1.00 0.00 N ATOM 30 CA CYS A 3 7.054 3.579 1.781 1.00 0.00 C ATOM 31 C CYS A 3 8.579 3.614 1.810 1.00 0.00 C ATOM 32 O CYS A 3 9.241 2.756 1.228 1.00 0.00 O ATOM 33 CB CYS A 3 6.503 3.697 3.204 1.00 0.00 C ATOM 34 SG CYS A 3 4.933 2.812 3.469 1.00 0.00 S ATOM 0 HA CYS A 3 6.700 4.424 1.190 1.00 0.00 H new ATOM 0 HB2 CYS A 3 7.246 3.314 3.903 1.00 0.00 H new ATOM 0 HB3 CYS A 3 6.358 4.751 3.440 1.00 0.00 H new ATOM 39 N ALA A 4 9.130 4.614 2.492 1.00 0.00 N ATOM 40 CA ALA A 4 10.576 4.760 2.599 1.00 0.00 C ATOM 41 C ALA A 4 11.123 3.962 3.778 1.00 0.00 C ATOM 42 O ALA A 4 10.902 4.316 4.937 1.00 0.00 O ATOM 43 CB ALA A 4 10.949 6.229 2.735 1.00 0.00 C ATOM 0 H ALA A 4 8.596 5.334 2.978 1.00 0.00 H new ATOM 0 HA ALA A 4 11.025 4.365 1.688 1.00 0.00 H new ATOM 0 HB1 ALA A 4 12.032 6.324 2.814 1.00 0.00 H new ATOM 0 HB2 ALA A 4 10.600 6.776 1.859 1.00 0.00 H new ATOM 0 HB3 ALA A 4 10.483 6.642 3.630 1.00 0.00 H new ATOM 49 N THR A 5 11.837 2.882 3.476 1.00 0.00 N ATOM 50 CA THR A 5 12.414 2.033 4.510 1.00 0.00 C ATOM 51 C THR A 5 13.750 2.585 4.993 1.00 0.00 C ATOM 52 O THR A 5 14.276 3.547 4.432 1.00 0.00 O ATOM 53 CB THR A 5 12.619 0.593 4.004 1.00 0.00 C ATOM 54 OG1 THR A 5 13.066 0.610 2.644 1.00 0.00 O ATOM 55 CG2 THR A 5 11.330 -0.207 4.110 1.00 0.00 C ATOM 0 H THR A 5 12.029 2.575 2.523 1.00 0.00 H new ATOM 0 HA THR A 5 11.708 2.022 5.340 1.00 0.00 H new ATOM 0 HB THR A 5 13.375 0.117 4.628 1.00 0.00 H new ATOM 0 HG1 THR A 5 13.196 -0.309 2.331 1.00 0.00 H new ATOM 0 HG21 THR A 5 11.500 -1.221 3.747 1.00 0.00 H new ATOM 0 HG22 THR A 5 11.009 -0.244 5.151 1.00 0.00 H new ATOM 0 HG23 THR A 5 10.556 0.269 3.508 1.00 0.00 H new ATOM 63 N LYS A 6 14.295 1.972 6.038 1.00 0.00 N ATOM 64 CA LYS A 6 15.572 2.400 6.596 1.00 0.00 C ATOM 65 C LYS A 6 16.609 2.600 5.495 1.00 0.00 C ATOM 66 O LYS A 6 16.710 1.793 4.572 1.00 0.00 O ATOM 67 CB LYS A 6 16.080 1.371 7.609 1.00 0.00 C ATOM 68 CG LYS A 6 16.749 0.167 6.969 1.00 0.00 C ATOM 69 CD LYS A 6 17.201 -0.840 8.013 1.00 0.00 C ATOM 70 CE LYS A 6 17.815 -2.074 7.369 1.00 0.00 C ATOM 71 NZ LYS A 6 17.357 -3.329 8.026 1.00 0.00 N ATOM 0 H LYS A 6 13.872 1.176 6.516 1.00 0.00 H new ATOM 0 HA LYS A 6 15.417 3.353 7.101 1.00 0.00 H new ATOM 0 HB2 LYS A 6 16.788 1.855 8.282 1.00 0.00 H new ATOM 0 HB3 LYS A 6 15.243 1.030 8.219 1.00 0.00 H new ATOM 0 HG2 LYS A 6 16.055 -0.311 6.277 1.00 0.00 H new ATOM 0 HG3 LYS A 6 17.608 0.495 6.383 1.00 0.00 H new ATOM 0 HD2 LYS A 6 17.929 -0.375 8.677 1.00 0.00 H new ATOM 0 HD3 LYS A 6 16.351 -1.134 8.628 1.00 0.00 H new ATOM 0 HE2 LYS A 6 17.552 -2.101 6.312 1.00 0.00 H new ATOM 0 HE3 LYS A 6 18.902 -2.010 7.425 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 17.798 -4.147 7.558 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 17.630 -3.315 9.029 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 16.322 -3.403 7.950 1.00 0.00 H new ATOM 85 N GLY A 7 17.377 3.680 5.600 1.00 0.00 N ATOM 86 CA GLY A 7 18.396 3.964 4.607 1.00 0.00 C ATOM 87 C GLY A 7 17.862 4.777 3.444 1.00 0.00 C ATOM 88 O GLY A 7 18.631 5.296 2.636 1.00 0.00 O ATOM 0 H GLY A 7 17.312 4.363 6.355 1.00 0.00 H new ATOM 0 HA2 GLY A 7 19.217 4.505 5.078 1.00 0.00 H new ATOM 0 HA3 GLY A 7 18.806 3.026 4.233 1.00 0.00 H new ATOM 92 N ILE A 8 16.540 4.885 3.358 1.00 0.00 N ATOM 93 CA ILE A 8 15.904 5.640 2.285 1.00 0.00 C ATOM 94 C ILE A 8 15.639 7.081 2.709 1.00 0.00 C ATOM 95 O ILE A 8 15.043 7.332 3.756 1.00 0.00 O ATOM 96 CB ILE A 8 14.576 4.991 1.852 1.00 0.00 C ATOM 97 CG1 ILE A 8 14.785 3.507 1.545 1.00 0.00 C ATOM 98 CG2 ILE A 8 14.005 5.713 0.641 1.00 0.00 C ATOM 99 CD1 ILE A 8 15.689 3.256 0.358 1.00 0.00 C ATOM 0 H ILE A 8 15.889 4.460 4.018 1.00 0.00 H new ATOM 0 HA ILE A 8 16.594 5.634 1.442 1.00 0.00 H new ATOM 0 HB ILE A 8 13.862 5.076 2.671 1.00 0.00 H new ATOM 0 HG12 ILE A 8 15.208 3.019 2.423 1.00 0.00 H new ATOM 0 HG13 ILE A 8 13.816 3.043 1.358 1.00 0.00 H new ATOM 0 HG21 ILE A 8 13.067 5.243 0.346 1.00 0.00 H new ATOM 0 HG22 ILE A 8 13.824 6.758 0.892 1.00 0.00 H new ATOM 0 HG23 ILE A 8 14.714 5.656 -0.185 1.00 0.00 H new ATOM 0 HD11 ILE A 8 15.792 2.182 0.199 1.00 0.00 H new ATOM 0 HD12 ILE A 8 15.257 3.715 -0.532 1.00 0.00 H new ATOM 0 HD13 ILE A 8 16.670 3.690 0.550 1.00 0.00 H new ATOM 111 N LYS A 9 16.084 8.024 1.886 1.00 0.00 N ATOM 112 CA LYS A 9 15.893 9.441 2.172 1.00 0.00 C ATOM 113 C LYS A 9 14.431 9.741 2.487 1.00 0.00 C ATOM 114 O LYS A 9 13.525 9.203 1.848 1.00 0.00 O ATOM 115 CB LYS A 9 16.354 10.289 0.984 1.00 0.00 C ATOM 116 CG LYS A 9 17.806 10.061 0.602 1.00 0.00 C ATOM 117 CD LYS A 9 18.695 11.193 1.089 1.00 0.00 C ATOM 118 CE LYS A 9 20.168 10.872 0.887 1.00 0.00 C ATOM 119 NZ LYS A 9 21.039 11.660 1.803 1.00 0.00 N ATOM 0 H LYS A 9 16.580 7.833 1.015 1.00 0.00 H new ATOM 0 HA LYS A 9 16.494 9.693 3.046 1.00 0.00 H new ATOM 0 HB2 LYS A 9 15.722 10.069 0.124 1.00 0.00 H new ATOM 0 HB3 LYS A 9 16.211 11.343 1.223 1.00 0.00 H new ATOM 0 HG2 LYS A 9 18.151 9.118 1.026 1.00 0.00 H new ATOM 0 HG3 LYS A 9 17.889 9.973 -0.481 1.00 0.00 H new ATOM 0 HD2 LYS A 9 18.445 12.109 0.554 1.00 0.00 H new ATOM 0 HD3 LYS A 9 18.504 11.378 2.146 1.00 0.00 H new ATOM 0 HE2 LYS A 9 20.334 9.808 1.054 1.00 0.00 H new ATOM 0 HE3 LYS A 9 20.446 11.079 -0.146 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 22.035 11.412 1.634 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 20.900 12.675 1.626 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 20.791 11.443 2.790 1.00 0.00 H new ATOM 133 N CYS A 10 14.207 10.602 3.474 1.00 0.00 N ATOM 134 CA CYS A 10 12.855 10.974 3.873 1.00 0.00 C ATOM 135 C CYS A 10 12.653 12.483 3.768 1.00 0.00 C ATOM 136 O CYS A 10 11.756 13.044 4.396 1.00 0.00 O ATOM 137 CB CYS A 10 12.577 10.509 5.303 1.00 0.00 C ATOM 138 SG CYS A 10 13.318 11.569 6.587 1.00 0.00 S ATOM 0 H CYS A 10 14.945 11.055 4.013 1.00 0.00 H new ATOM 0 HA CYS A 10 12.155 10.484 3.196 1.00 0.00 H new ATOM 0 HB2 CYS A 10 11.499 10.469 5.458 1.00 0.00 H new ATOM 0 HB3 CYS A 10 12.954 9.493 5.423 1.00 0.00 H new ATOM 143 N ASN A 11 13.493 13.133 2.969 1.00 0.00 N ATOM 144 CA ASN A 11 13.407 14.577 2.781 1.00 0.00 C ATOM 145 C ASN A 11 12.013 14.982 2.312 1.00 0.00 C ATOM 146 O ASN A 11 11.580 16.114 2.526 1.00 0.00 O ATOM 147 CB ASN A 11 14.454 15.043 1.768 1.00 0.00 C ATOM 148 CG ASN A 11 15.780 15.382 2.421 1.00 0.00 C ATOM 149 OD1 ASN A 11 15.820 15.943 3.516 1.00 0.00 O ATOM 150 ND2 ASN A 11 16.874 15.041 1.750 1.00 0.00 N ATOM 0 H ASN A 11 14.241 12.683 2.441 1.00 0.00 H new ATOM 0 HA ASN A 11 13.601 15.056 3.741 1.00 0.00 H new ATOM 0 HB2 ASN A 11 14.608 14.262 1.023 1.00 0.00 H new ATOM 0 HB3 ASN A 11 14.079 15.919 1.238 1.00 0.00 H new ATOM 0 HD21 ASN A 11 17.795 15.243 2.140 1.00 0.00 H new ATOM 0 HD22 ASN A 11 16.793 14.577 0.845 1.00 0.00 H new ATOM 157 N ASP A 12 11.316 14.050 1.672 1.00 0.00 N ATOM 158 CA ASP A 12 9.970 14.309 1.174 1.00 0.00 C ATOM 159 C ASP A 12 9.064 13.104 1.405 1.00 0.00 C ATOM 160 O ASP A 12 7.942 13.243 1.894 1.00 0.00 O ATOM 161 CB ASP A 12 10.012 14.653 -0.316 1.00 0.00 C ATOM 162 CG ASP A 12 8.738 15.323 -0.791 1.00 0.00 C ATOM 163 OD1 ASP A 12 8.764 16.550 -1.026 1.00 0.00 O ATOM 164 OD2 ASP A 12 7.715 14.621 -0.930 1.00 0.00 O ATOM 0 H ASP A 12 11.661 13.108 1.486 1.00 0.00 H new ATOM 0 HA ASP A 12 9.563 15.158 1.724 1.00 0.00 H new ATOM 0 HB2 ASP A 12 10.859 15.311 -0.510 1.00 0.00 H new ATOM 0 HB3 ASP A 12 10.177 13.742 -0.892 1.00 0.00 H new ATOM 169 N ILE A 13 9.557 11.922 1.049 1.00 0.00 N ATOM 170 CA ILE A 13 8.792 10.693 1.217 1.00 0.00 C ATOM 171 C ILE A 13 8.751 10.268 2.681 1.00 0.00 C ATOM 172 O ILE A 13 9.731 10.421 3.411 1.00 0.00 O ATOM 173 CB ILE A 13 9.379 9.545 0.376 1.00 0.00 C ATOM 174 CG1 ILE A 13 8.423 8.350 0.366 1.00 0.00 C ATOM 175 CG2 ILE A 13 10.741 9.135 0.916 1.00 0.00 C ATOM 176 CD1 ILE A 13 8.267 7.712 -0.996 1.00 0.00 C ATOM 0 H ILE A 13 10.483 11.790 0.642 1.00 0.00 H new ATOM 0 HA ILE A 13 7.779 10.902 0.873 1.00 0.00 H new ATOM 0 HB ILE A 13 9.506 9.894 -0.649 1.00 0.00 H new ATOM 0 HG12 ILE A 13 8.784 7.600 1.070 1.00 0.00 H new ATOM 0 HG13 ILE A 13 7.445 8.675 0.720 1.00 0.00 H new ATOM 0 HG21 ILE A 13 11.143 8.322 0.311 1.00 0.00 H new ATOM 0 HG22 ILE A 13 11.420 9.987 0.876 1.00 0.00 H new ATOM 0 HG23 ILE A 13 10.638 8.801 1.949 1.00 0.00 H new ATOM 0 HD11 ILE A 13 7.575 6.872 -0.927 1.00 0.00 H new ATOM 0 HD12 ILE A 13 7.876 8.447 -1.700 1.00 0.00 H new ATOM 0 HD13 ILE A 13 9.237 7.356 -1.344 1.00 0.00 H new ATOM 188 N HIS A 14 7.611 9.730 3.104 1.00 0.00 N ATOM 189 CA HIS A 14 7.443 9.278 4.480 1.00 0.00 C ATOM 190 C HIS A 14 7.729 7.784 4.601 1.00 0.00 C ATOM 191 O HIS A 14 7.619 7.040 3.626 1.00 0.00 O ATOM 192 CB HIS A 14 6.026 9.579 4.969 1.00 0.00 C ATOM 193 CG HIS A 14 5.800 11.023 5.298 1.00 0.00 C ATOM 194 ND1 HIS A 14 6.278 12.056 4.520 1.00 0.00 N ATOM 195 CD2 HIS A 14 5.140 11.603 6.328 1.00 0.00 C ATOM 196 CE1 HIS A 14 5.924 13.210 5.058 1.00 0.00 C ATOM 197 NE2 HIS A 14 5.232 12.963 6.156 1.00 0.00 N ATOM 0 H HIS A 14 6.790 9.597 2.513 1.00 0.00 H new ATOM 0 HA HIS A 14 8.157 9.818 5.103 1.00 0.00 H new ATOM 0 HB2 HIS A 14 5.313 9.274 4.203 1.00 0.00 H new ATOM 0 HB3 HIS A 14 5.820 8.977 5.854 1.00 0.00 H new ATOM 0 HD2 HIS A 14 4.635 11.092 7.135 1.00 0.00 H new ATOM 0 HE1 HIS A 14 6.160 14.189 4.667 1.00 0.00 H new ATOM 0 HE2 HIS A 14 4.831 13.667 6.775 1.00 0.00 H new ATOM 205 N CYS A 15 8.096 7.353 5.803 1.00 0.00 N ATOM 206 CA CYS A 15 8.399 5.948 6.051 1.00 0.00 C ATOM 207 C CYS A 15 7.149 5.192 6.491 1.00 0.00 C ATOM 208 O CYS A 15 6.219 5.777 7.046 1.00 0.00 O ATOM 209 CB CYS A 15 9.488 5.821 7.119 1.00 0.00 C ATOM 210 SG CYS A 15 10.706 7.176 7.104 1.00 0.00 S ATOM 0 H CYS A 15 8.191 7.956 6.620 1.00 0.00 H new ATOM 0 HA CYS A 15 8.759 5.509 5.120 1.00 0.00 H new ATOM 0 HB2 CYS A 15 9.016 5.782 8.101 1.00 0.00 H new ATOM 0 HB3 CYS A 15 10.011 4.875 6.979 1.00 0.00 H new ATOM 215 N CYS A 16 7.135 3.887 6.240 1.00 0.00 N ATOM 216 CA CYS A 16 6.001 3.049 6.609 1.00 0.00 C ATOM 217 C CYS A 16 5.803 3.036 8.122 1.00 0.00 C ATOM 218 O CYS A 16 6.745 3.255 8.883 1.00 0.00 O ATOM 219 CB CYS A 16 6.207 1.622 6.098 1.00 0.00 C ATOM 220 SG CYS A 16 5.461 1.300 4.468 1.00 0.00 S ATOM 0 H CYS A 16 7.897 3.387 5.782 1.00 0.00 H new ATOM 0 HA CYS A 16 5.107 3.468 6.147 1.00 0.00 H new ATOM 0 HB2 CYS A 16 7.276 1.418 6.043 1.00 0.00 H new ATOM 0 HB3 CYS A 16 5.787 0.924 6.822 1.00 0.00 H new ATOM 225 N SER A 17 4.572 2.778 8.550 1.00 0.00 N ATOM 226 CA SER A 17 4.249 2.740 9.972 1.00 0.00 C ATOM 227 C SER A 17 5.217 1.832 10.724 1.00 0.00 C ATOM 228 O SER A 17 5.176 0.610 10.584 1.00 0.00 O ATOM 229 CB SER A 17 2.812 2.255 10.177 1.00 0.00 C ATOM 230 OG SER A 17 1.891 3.086 9.493 1.00 0.00 O ATOM 0 H SER A 17 3.781 2.592 7.933 1.00 0.00 H new ATOM 0 HA SER A 17 4.344 3.751 10.369 1.00 0.00 H new ATOM 0 HB2 SER A 17 2.716 1.230 9.820 1.00 0.00 H new ATOM 0 HB3 SER A 17 2.577 2.245 11.241 1.00 0.00 H new ATOM 0 HG SER A 17 0.980 2.754 9.638 1.00 0.00 H new ATOM 236 N GLY A 18 6.088 2.440 11.524 1.00 0.00 N ATOM 237 CA GLY A 18 7.054 1.672 12.288 1.00 0.00 C ATOM 238 C GLY A 18 8.453 2.251 12.201 1.00 0.00 C ATOM 239 O GLY A 18 9.325 1.907 13.000 1.00 0.00 O ATOM 0 H GLY A 18 6.142 3.450 11.657 1.00 0.00 H new ATOM 0 HA2 GLY A 18 6.742 1.637 13.332 1.00 0.00 H new ATOM 0 HA3 GLY A 18 7.066 0.644 11.925 1.00 0.00 H new ATOM 243 N LEU A 19 8.668 3.130 11.229 1.00 0.00 N ATOM 244 CA LEU A 19 9.972 3.757 11.040 1.00 0.00 C ATOM 245 C LEU A 19 9.897 5.258 11.298 1.00 0.00 C ATOM 246 O LEU A 19 8.829 5.864 11.202 1.00 0.00 O ATOM 247 CB LEU A 19 10.483 3.497 9.621 1.00 0.00 C ATOM 248 CG LEU A 19 10.800 2.041 9.278 1.00 0.00 C ATOM 249 CD1 LEU A 19 11.052 1.887 7.787 1.00 0.00 C ATOM 250 CD2 LEU A 19 12.001 1.555 10.077 1.00 0.00 C ATOM 0 H LEU A 19 7.957 3.425 10.560 1.00 0.00 H new ATOM 0 HA LEU A 19 10.666 3.318 11.757 1.00 0.00 H new ATOM 0 HB2 LEU A 19 9.737 3.861 8.915 1.00 0.00 H new ATOM 0 HB3 LEU A 19 11.384 4.090 9.467 1.00 0.00 H new ATOM 0 HG LEU A 19 9.939 1.429 9.545 1.00 0.00 H new ATOM 0 HD11 LEU A 19 11.276 0.844 7.562 1.00 0.00 H new ATOM 0 HD12 LEU A 19 10.165 2.195 7.234 1.00 0.00 H new ATOM 0 HD13 LEU A 19 11.896 2.511 7.494 1.00 0.00 H new ATOM 0 HD21 LEU A 19 12.213 0.517 9.821 1.00 0.00 H new ATOM 0 HD22 LEU A 19 12.869 2.171 9.841 1.00 0.00 H new ATOM 0 HD23 LEU A 19 11.783 1.628 11.142 1.00 0.00 H new ATOM 262 N LYS A 20 11.038 5.855 11.626 1.00 0.00 N ATOM 263 CA LYS A 20 11.104 7.286 11.896 1.00 0.00 C ATOM 264 C LYS A 20 11.860 8.014 10.788 1.00 0.00 C ATOM 265 O LYS A 20 12.791 7.468 10.195 1.00 0.00 O ATOM 266 CB LYS A 20 11.782 7.541 13.244 1.00 0.00 C ATOM 267 CG LYS A 20 10.941 7.122 14.437 1.00 0.00 C ATOM 268 CD LYS A 20 11.748 7.147 15.724 1.00 0.00 C ATOM 269 CE LYS A 20 11.868 8.558 16.279 1.00 0.00 C ATOM 270 NZ LYS A 20 10.577 9.046 16.838 1.00 0.00 N ATOM 0 H LYS A 20 11.931 5.369 11.711 1.00 0.00 H new ATOM 0 HA LYS A 20 10.085 7.672 11.931 1.00 0.00 H new ATOM 0 HB2 LYS A 20 12.730 7.004 13.272 1.00 0.00 H new ATOM 0 HB3 LYS A 20 12.015 8.602 13.329 1.00 0.00 H new ATOM 0 HG2 LYS A 20 10.084 7.788 14.531 1.00 0.00 H new ATOM 0 HG3 LYS A 20 10.548 6.119 14.272 1.00 0.00 H new ATOM 0 HD2 LYS A 20 11.274 6.503 16.464 1.00 0.00 H new ATOM 0 HD3 LYS A 20 12.743 6.742 15.539 1.00 0.00 H new ATOM 0 HE2 LYS A 20 12.631 8.579 17.057 1.00 0.00 H new ATOM 0 HE3 LYS A 20 12.200 9.232 15.489 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 10.753 9.867 17.452 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 9.945 9.324 16.060 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 10.130 8.288 17.393 1.00 0.00 H new ATOM 284 N CYS A 21 11.455 9.250 10.516 1.00 0.00 N ATOM 285 CA CYS A 21 12.095 10.053 9.481 1.00 0.00 C ATOM 286 C CYS A 21 13.163 10.962 10.081 1.00 0.00 C ATOM 287 O CYS A 21 12.867 12.063 10.547 1.00 0.00 O ATOM 288 CB CYS A 21 11.052 10.893 8.741 1.00 0.00 C ATOM 289 SG CYS A 21 11.761 12.180 7.664 1.00 0.00 S ATOM 0 H CYS A 21 10.687 9.717 10.998 1.00 0.00 H new ATOM 0 HA CYS A 21 12.575 9.376 8.774 1.00 0.00 H new ATOM 0 HB2 CYS A 21 10.430 10.232 8.138 1.00 0.00 H new ATOM 0 HB3 CYS A 21 10.397 11.367 9.472 1.00 0.00 H new ATOM 294 N ASP A 22 14.407 10.495 10.065 1.00 0.00 N ATOM 295 CA ASP A 22 15.520 11.265 10.606 1.00 0.00 C ATOM 296 C ASP A 22 15.672 12.592 9.868 1.00 0.00 C ATOM 297 O ASP A 22 16.193 12.638 8.754 1.00 0.00 O ATOM 298 CB ASP A 22 16.818 10.462 10.509 1.00 0.00 C ATOM 299 CG ASP A 22 17.825 10.858 11.572 1.00 0.00 C ATOM 300 OD1 ASP A 22 17.644 11.927 12.192 1.00 0.00 O ATOM 301 OD2 ASP A 22 18.793 10.099 11.784 1.00 0.00 O ATOM 0 H ASP A 22 14.669 9.586 9.683 1.00 0.00 H new ATOM 0 HA ASP A 22 15.309 11.475 11.655 1.00 0.00 H new ATOM 0 HB2 ASP A 22 16.593 9.400 10.604 1.00 0.00 H new ATOM 0 HB3 ASP A 22 17.259 10.607 9.523 1.00 0.00 H new ATOM 306 N SER A 23 15.213 13.669 10.498 1.00 0.00 N ATOM 307 CA SER A 23 15.294 14.996 9.899 1.00 0.00 C ATOM 308 C SER A 23 16.727 15.517 9.924 1.00 0.00 C ATOM 309 O SER A 23 17.054 16.505 9.265 1.00 0.00 O ATOM 310 CB SER A 23 14.372 15.969 10.638 1.00 0.00 C ATOM 311 OG SER A 23 14.407 15.741 12.036 1.00 0.00 O ATOM 0 H SER A 23 14.782 13.649 11.422 1.00 0.00 H new ATOM 0 HA SER A 23 14.972 14.919 8.860 1.00 0.00 H new ATOM 0 HB2 SER A 23 14.675 16.994 10.426 1.00 0.00 H new ATOM 0 HB3 SER A 23 13.351 15.856 10.273 1.00 0.00 H new ATOM 0 HG SER A 23 13.811 16.376 12.486 1.00 0.00 H new ATOM 317 N LYS A 24 17.581 14.847 10.691 1.00 0.00 N ATOM 318 CA LYS A 24 18.980 15.239 10.803 1.00 0.00 C ATOM 319 C LYS A 24 19.806 14.642 9.668 1.00 0.00 C ATOM 320 O LYS A 24 20.646 15.319 9.076 1.00 0.00 O ATOM 321 CB LYS A 24 19.550 14.792 12.151 1.00 0.00 C ATOM 322 CG LYS A 24 18.868 15.439 13.344 1.00 0.00 C ATOM 323 CD LYS A 24 19.808 15.548 14.533 1.00 0.00 C ATOM 324 CE LYS A 24 19.702 14.332 15.441 1.00 0.00 C ATOM 325 NZ LYS A 24 20.970 13.550 15.472 1.00 0.00 N ATOM 0 H LYS A 24 17.327 14.029 11.245 1.00 0.00 H new ATOM 0 HA LYS A 24 19.033 16.326 10.735 1.00 0.00 H new ATOM 0 HB2 LYS A 24 19.458 13.709 12.234 1.00 0.00 H new ATOM 0 HB3 LYS A 24 20.614 15.025 12.181 1.00 0.00 H new ATOM 0 HG2 LYS A 24 18.514 16.432 13.067 1.00 0.00 H new ATOM 0 HG3 LYS A 24 17.992 14.854 13.624 1.00 0.00 H new ATOM 0 HD2 LYS A 24 20.834 15.651 14.179 1.00 0.00 H new ATOM 0 HD3 LYS A 24 19.575 16.449 15.101 1.00 0.00 H new ATOM 0 HE2 LYS A 24 19.449 14.654 16.451 1.00 0.00 H new ATOM 0 HE3 LYS A 24 18.889 13.692 15.098 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 20.857 12.730 16.102 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 21.198 13.221 14.512 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 21.741 14.153 15.824 1.00 0.00 H new ATOM 339 N ARG A 25 19.559 13.371 9.368 1.00 0.00 N ATOM 340 CA ARG A 25 20.279 12.683 8.303 1.00 0.00 C ATOM 341 C ARG A 25 19.430 12.600 7.038 1.00 0.00 C ATOM 342 O ARG A 25 19.842 12.012 6.038 1.00 0.00 O ATOM 343 CB ARG A 25 20.680 11.278 8.755 1.00 0.00 C ATOM 344 CG ARG A 25 21.634 11.267 9.938 1.00 0.00 C ATOM 345 CD ARG A 25 22.732 10.231 9.760 1.00 0.00 C ATOM 346 NE ARG A 25 24.000 10.671 10.336 1.00 0.00 N ATOM 347 CZ ARG A 25 24.276 10.613 11.634 1.00 0.00 C ATOM 348 NH1 ARG A 25 23.380 10.135 12.486 1.00 0.00 N ATOM 349 NH2 ARG A 25 25.452 11.034 12.082 1.00 0.00 N ATOM 0 H ARG A 25 18.866 12.797 9.848 1.00 0.00 H new ATOM 0 HA ARG A 25 21.179 13.255 8.078 1.00 0.00 H new ATOM 0 HB2 ARG A 25 19.781 10.720 9.019 1.00 0.00 H new ATOM 0 HB3 ARG A 25 21.145 10.756 7.919 1.00 0.00 H new ATOM 0 HG2 ARG A 25 22.080 12.255 10.056 1.00 0.00 H new ATOM 0 HG3 ARG A 25 21.079 11.057 10.852 1.00 0.00 H new ATOM 0 HD2 ARG A 25 22.427 9.295 10.228 1.00 0.00 H new ATOM 0 HD3 ARG A 25 22.868 10.026 8.698 1.00 0.00 H new ATOM 0 HE ARG A 25 24.712 11.043 9.708 1.00 0.00 H new ATOM 0 HH11 ARG A 25 22.475 9.810 12.146 1.00 0.00 H new ATOM 0 HH12 ARG A 25 23.596 10.092 13.482 1.00 0.00 H new ATOM 0 HH21 ARG A 25 26.144 11.402 11.430 1.00 0.00 H new ATOM 0 HH22 ARG A 25 25.664 10.989 13.079 1.00 0.00 H new ATOM 363 N LYS A 26 18.241 13.191 7.090 1.00 0.00 N ATOM 364 CA LYS A 26 17.333 13.185 5.949 1.00 0.00 C ATOM 365 C LYS A 26 17.114 11.765 5.436 1.00 0.00 C ATOM 366 O LYS A 26 17.102 11.526 4.228 1.00 0.00 O ATOM 367 CB LYS A 26 17.885 14.065 4.826 1.00 0.00 C ATOM 368 CG LYS A 26 18.114 15.508 5.242 1.00 0.00 C ATOM 369 CD LYS A 26 18.888 16.277 4.184 1.00 0.00 C ATOM 370 CE LYS A 26 20.115 16.955 4.774 1.00 0.00 C ATOM 371 NZ LYS A 26 20.790 17.840 3.784 1.00 0.00 N ATOM 0 H LYS A 26 17.884 13.680 7.910 1.00 0.00 H new ATOM 0 HA LYS A 26 16.374 13.586 6.278 1.00 0.00 H new ATOM 0 HB2 LYS A 26 18.827 13.643 4.474 1.00 0.00 H new ATOM 0 HB3 LYS A 26 17.192 14.044 3.985 1.00 0.00 H new ATOM 0 HG2 LYS A 26 17.154 15.994 5.417 1.00 0.00 H new ATOM 0 HG3 LYS A 26 18.661 15.534 6.185 1.00 0.00 H new ATOM 0 HD2 LYS A 26 19.194 15.597 3.389 1.00 0.00 H new ATOM 0 HD3 LYS A 26 18.240 17.027 3.730 1.00 0.00 H new ATOM 0 HE2 LYS A 26 19.822 17.541 5.645 1.00 0.00 H new ATOM 0 HE3 LYS A 26 20.817 16.197 5.121 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 21.621 18.283 4.225 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 21.092 17.276 2.964 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 20.128 18.579 3.471 1.00 0.00 H new ATOM 385 N VAL A 27 16.939 10.826 6.360 1.00 0.00 N ATOM 386 CA VAL A 27 16.717 9.431 6.001 1.00 0.00 C ATOM 387 C VAL A 27 15.869 8.721 7.050 1.00 0.00 C ATOM 388 O VAL A 27 15.725 9.200 8.176 1.00 0.00 O ATOM 389 CB VAL A 27 18.049 8.676 5.836 1.00 0.00 C ATOM 390 CG1 VAL A 27 18.765 9.125 4.571 1.00 0.00 C ATOM 391 CG2 VAL A 27 18.931 8.879 7.058 1.00 0.00 C ATOM 0 H VAL A 27 16.947 11.007 7.364 1.00 0.00 H new ATOM 0 HA VAL A 27 16.186 9.430 5.049 1.00 0.00 H new ATOM 0 HB VAL A 27 17.834 7.611 5.744 1.00 0.00 H new ATOM 0 HG11 VAL A 27 19.704 8.580 4.472 1.00 0.00 H new ATOM 0 HG12 VAL A 27 18.135 8.923 3.705 1.00 0.00 H new ATOM 0 HG13 VAL A 27 18.970 10.194 4.629 1.00 0.00 H new ATOM 0 HG21 VAL A 27 19.868 8.338 6.924 1.00 0.00 H new ATOM 0 HG22 VAL A 27 19.140 9.941 7.184 1.00 0.00 H new ATOM 0 HG23 VAL A 27 18.418 8.503 7.943 1.00 0.00 H new ATOM 401 N CYS A 28 15.310 7.575 6.675 1.00 0.00 N ATOM 402 CA CYS A 28 14.476 6.797 7.583 1.00 0.00 C ATOM 403 C CYS A 28 15.332 5.915 8.487 1.00 0.00 C ATOM 404 O CYS A 28 16.339 5.355 8.053 1.00 0.00 O ATOM 405 CB CYS A 28 13.493 5.933 6.791 1.00 0.00 C ATOM 406 SG CYS A 28 12.240 6.884 5.872 1.00 0.00 S ATOM 0 H CYS A 28 15.420 7.165 5.748 1.00 0.00 H new ATOM 0 HA CYS A 28 13.916 7.492 8.209 1.00 0.00 H new ATOM 0 HB2 CYS A 28 14.053 5.316 6.088 1.00 0.00 H new ATOM 0 HB3 CYS A 28 12.987 5.255 7.478 1.00 0.00 H new ATOM 411 N VAL A 29 14.924 5.796 9.746 1.00 0.00 N ATOM 412 CA VAL A 29 15.652 4.981 10.712 1.00 0.00 C ATOM 413 C VAL A 29 14.706 4.074 11.490 1.00 0.00 C ATOM 414 O VAL A 29 13.485 4.177 11.365 1.00 0.00 O ATOM 415 CB VAL A 29 16.439 5.856 11.705 1.00 0.00 C ATOM 416 CG1 VAL A 29 17.615 6.527 11.011 1.00 0.00 C ATOM 417 CG2 VAL A 29 15.525 6.891 12.343 1.00 0.00 C ATOM 0 H VAL A 29 14.093 6.253 10.121 1.00 0.00 H new ATOM 0 HA VAL A 29 16.353 4.369 10.144 1.00 0.00 H new ATOM 0 HB VAL A 29 16.832 5.215 12.494 1.00 0.00 H new ATOM 0 HG11 VAL A 29 18.159 7.141 11.729 1.00 0.00 H new ATOM 0 HG12 VAL A 29 18.282 5.765 10.606 1.00 0.00 H new ATOM 0 HG13 VAL A 29 17.248 7.156 10.200 1.00 0.00 H new ATOM 0 HG21 VAL A 29 16.098 7.501 13.042 1.00 0.00 H new ATOM 0 HG22 VAL A 29 15.101 7.529 11.568 1.00 0.00 H new ATOM 0 HG23 VAL A 29 14.720 6.386 12.877 1.00 0.00 H new