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= 0.0343 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= -2.46 K(o=-2.5,f=-9.3!) USER MOD Single : A 14 HIS : no HD1:sc= 0 X(o=0,f=-0.13) USER MOD Single : A 17 SER OG : rot 29:sc= 1 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot -34:sc= 0.0329 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ -152:sc= -0.132 (180deg=-0.642) USER MOD ----------------------------------------------------------------- ATOM 29 N CYS A 3 6.641 2.240 1.044 1.00 0.00 N ATOM 30 CA CYS A 3 7.101 3.463 1.692 1.00 0.00 C ATOM 31 C CYS A 3 8.625 3.512 1.741 1.00 0.00 C ATOM 32 O CYS A 3 9.303 2.675 1.146 1.00 0.00 O ATOM 33 CB CYS A 3 6.530 3.560 3.108 1.00 0.00 C ATOM 34 SG CYS A 3 4.965 2.658 3.343 1.00 0.00 S ATOM 0 HA CYS A 3 6.747 4.311 1.106 1.00 0.00 H new ATOM 0 HB2 CYS A 3 7.268 3.176 3.813 1.00 0.00 H new ATOM 0 HB3 CYS A 3 6.372 4.610 3.353 1.00 0.00 H new ATOM 39 N ALA A 4 9.157 4.498 2.456 1.00 0.00 N ATOM 40 CA ALA A 4 10.600 4.655 2.586 1.00 0.00 C ATOM 41 C ALA A 4 11.137 3.848 3.763 1.00 0.00 C ATOM 42 O ALA A 4 10.902 4.190 4.923 1.00 0.00 O ATOM 43 CB ALA A 4 10.959 6.125 2.744 1.00 0.00 C ATOM 0 H ALA A 4 8.610 5.200 2.954 1.00 0.00 H new ATOM 0 HA ALA A 4 11.065 4.274 1.677 1.00 0.00 H new ATOM 0 HB1 ALA A 4 12.040 6.227 2.840 1.00 0.00 H new ATOM 0 HB2 ALA A 4 10.618 6.679 1.869 1.00 0.00 H new ATOM 0 HB3 ALA A 4 10.476 6.524 3.636 1.00 0.00 H new ATOM 49 N THR A 5 11.858 2.773 3.459 1.00 0.00 N ATOM 50 CA THR A 5 12.426 1.916 4.491 1.00 0.00 C ATOM 51 C THR A 5 13.754 2.470 4.996 1.00 0.00 C ATOM 52 O THR A 5 14.279 3.443 4.454 1.00 0.00 O ATOM 53 CB THR A 5 12.644 0.482 3.974 1.00 0.00 C ATOM 54 OG1 THR A 5 13.125 0.515 2.626 1.00 0.00 O ATOM 55 CG2 THR A 5 11.352 -0.318 4.038 1.00 0.00 C ATOM 0 H THR A 5 12.062 2.476 2.505 1.00 0.00 H new ATOM 0 HA THR A 5 11.709 1.893 5.312 1.00 0.00 H new ATOM 0 HB THR A 5 13.384 -0.002 4.611 1.00 0.00 H new ATOM 0 HG1 THR A 5 13.263 -0.401 2.305 1.00 0.00 H new ATOM 0 HG21 THR A 5 11.530 -1.328 3.668 1.00 0.00 H new ATOM 0 HG22 THR A 5 11.005 -0.366 5.070 1.00 0.00 H new ATOM 0 HG23 THR A 5 10.594 0.166 3.422 1.00 0.00 H new ATOM 63 N LYS A 6 14.294 1.843 6.036 1.00 0.00 N ATOM 64 CA LYS A 6 15.562 2.271 6.613 1.00 0.00 C ATOM 65 C LYS A 6 16.607 2.498 5.525 1.00 0.00 C ATOM 66 O LYS A 6 16.759 1.680 4.618 1.00 0.00 O ATOM 67 CB LYS A 6 16.069 1.228 7.612 1.00 0.00 C ATOM 68 CG LYS A 6 17.367 1.622 8.296 1.00 0.00 C ATOM 69 CD LYS A 6 18.340 0.456 8.359 1.00 0.00 C ATOM 70 CE LYS A 6 19.347 0.509 7.220 1.00 0.00 C ATOM 71 NZ LYS A 6 19.906 -0.836 6.911 1.00 0.00 N ATOM 0 H LYS A 6 13.872 1.036 6.496 1.00 0.00 H new ATOM 0 HA LYS A 6 15.395 3.214 7.134 1.00 0.00 H new ATOM 0 HB2 LYS A 6 15.304 1.062 8.371 1.00 0.00 H new ATOM 0 HB3 LYS A 6 16.214 0.281 7.093 1.00 0.00 H new ATOM 0 HG2 LYS A 6 17.826 2.451 7.758 1.00 0.00 H new ATOM 0 HG3 LYS A 6 17.155 1.975 9.305 1.00 0.00 H new ATOM 0 HD2 LYS A 6 18.867 0.471 9.313 1.00 0.00 H new ATOM 0 HD3 LYS A 6 17.788 -0.483 8.315 1.00 0.00 H new ATOM 0 HE2 LYS A 6 18.867 0.916 6.330 1.00 0.00 H new ATOM 0 HE3 LYS A 6 20.158 1.188 7.484 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 20.588 -0.757 6.130 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 20.386 -1.214 7.753 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 19.135 -1.477 6.635 1.00 0.00 H new ATOM 85 N GLY A 7 17.325 3.612 5.622 1.00 0.00 N ATOM 86 CA GLY A 7 18.347 3.925 4.640 1.00 0.00 C ATOM 87 C GLY A 7 17.817 4.777 3.504 1.00 0.00 C ATOM 88 O GLY A 7 18.584 5.446 2.811 1.00 0.00 O ATOM 0 H GLY A 7 17.217 4.304 6.364 1.00 0.00 H new ATOM 0 HA2 GLY A 7 19.169 4.448 5.129 1.00 0.00 H new ATOM 0 HA3 GLY A 7 18.754 2.998 4.236 1.00 0.00 H new ATOM 92 N ILE A 8 16.503 4.751 3.310 1.00 0.00 N ATOM 93 CA ILE A 8 15.872 5.527 2.249 1.00 0.00 C ATOM 94 C ILE A 8 15.595 6.956 2.703 1.00 0.00 C ATOM 95 O ILE A 8 14.962 7.180 3.735 1.00 0.00 O ATOM 96 CB ILE A 8 14.551 4.881 1.789 1.00 0.00 C ATOM 97 CG1 ILE A 8 14.756 3.390 1.514 1.00 0.00 C ATOM 98 CG2 ILE A 8 14.021 5.587 0.550 1.00 0.00 C ATOM 99 CD1 ILE A 8 15.702 3.112 0.367 1.00 0.00 C ATOM 0 H ILE A 8 15.854 4.201 3.873 1.00 0.00 H new ATOM 0 HA ILE A 8 16.570 5.543 1.412 1.00 0.00 H new ATOM 0 HB ILE A 8 13.815 4.985 2.586 1.00 0.00 H new ATOM 0 HG12 ILE A 8 15.140 2.912 2.415 1.00 0.00 H new ATOM 0 HG13 ILE A 8 13.791 2.933 1.297 1.00 0.00 H new ATOM 0 HG21 ILE A 8 13.087 5.120 0.236 1.00 0.00 H new ATOM 0 HG22 ILE A 8 13.842 6.638 0.778 1.00 0.00 H new ATOM 0 HG23 ILE A 8 14.753 5.510 -0.254 1.00 0.00 H new ATOM 0 HD11 ILE A 8 15.800 2.035 0.229 1.00 0.00 H new ATOM 0 HD12 ILE A 8 15.309 3.561 -0.545 1.00 0.00 H new ATOM 0 HD13 ILE A 8 16.680 3.540 0.590 1.00 0.00 H new ATOM 111 N LYS A 9 16.073 7.921 1.924 1.00 0.00 N ATOM 112 CA LYS A 9 15.876 9.330 2.243 1.00 0.00 C ATOM 113 C LYS A 9 14.404 9.625 2.515 1.00 0.00 C ATOM 114 O LYS A 9 13.519 9.084 1.852 1.00 0.00 O ATOM 115 CB LYS A 9 16.380 10.209 1.096 1.00 0.00 C ATOM 116 CG LYS A 9 17.827 9.947 0.719 1.00 0.00 C ATOM 117 CD LYS A 9 18.735 11.077 1.173 1.00 0.00 C ATOM 118 CE LYS A 9 20.127 10.950 0.572 1.00 0.00 C ATOM 119 NZ LYS A 9 20.415 12.046 -0.394 1.00 0.00 N ATOM 0 H LYS A 9 16.600 7.753 1.067 1.00 0.00 H new ATOM 0 HA LYS A 9 16.447 9.557 3.144 1.00 0.00 H new ATOM 0 HB2 LYS A 9 15.750 10.046 0.221 1.00 0.00 H new ATOM 0 HB3 LYS A 9 16.271 11.256 1.377 1.00 0.00 H new ATOM 0 HG2 LYS A 9 18.157 9.011 1.169 1.00 0.00 H new ATOM 0 HG3 LYS A 9 17.906 9.827 -0.361 1.00 0.00 H new ATOM 0 HD2 LYS A 9 18.299 12.034 0.885 1.00 0.00 H new ATOM 0 HD3 LYS A 9 18.806 11.074 2.261 1.00 0.00 H new ATOM 0 HE2 LYS A 9 20.870 10.964 1.370 1.00 0.00 H new ATOM 0 HE3 LYS A 9 20.219 9.988 0.068 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 21.372 11.924 -0.782 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 19.722 12.017 -1.169 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 20.352 12.963 0.093 1.00 0.00 H new ATOM 133 N CYS A 10 14.150 10.488 3.493 1.00 0.00 N ATOM 134 CA CYS A 10 12.786 10.857 3.852 1.00 0.00 C ATOM 135 C CYS A 10 12.588 12.367 3.758 1.00 0.00 C ATOM 136 O CYS A 10 11.692 12.926 4.390 1.00 0.00 O ATOM 137 CB CYS A 10 12.461 10.376 5.268 1.00 0.00 C ATOM 138 SG CYS A 10 13.199 11.393 6.586 1.00 0.00 S ATOM 0 H CYS A 10 14.871 10.945 4.051 1.00 0.00 H new ATOM 0 HA CYS A 10 12.109 10.375 3.147 1.00 0.00 H new ATOM 0 HB2 CYS A 10 11.379 10.363 5.396 1.00 0.00 H new ATOM 0 HB3 CYS A 10 12.807 9.349 5.380 1.00 0.00 H new ATOM 143 N ASN A 11 13.430 13.021 2.965 1.00 0.00 N ATOM 144 CA ASN A 11 13.349 14.466 2.788 1.00 0.00 C ATOM 145 C ASN A 11 11.967 14.876 2.289 1.00 0.00 C ATOM 146 O ASN A 11 11.539 16.014 2.479 1.00 0.00 O ATOM 147 CB ASN A 11 14.420 14.942 1.806 1.00 0.00 C ATOM 148 CG ASN A 11 15.720 15.304 2.498 1.00 0.00 C ATOM 149 OD1 ASN A 11 15.718 15.844 3.604 1.00 0.00 O ATOM 150 ND2 ASN A 11 16.839 15.006 1.848 1.00 0.00 N ATOM 0 H ASN A 11 14.177 12.573 2.434 1.00 0.00 H new ATOM 0 HA ASN A 11 13.520 14.935 3.757 1.00 0.00 H new ATOM 0 HB2 ASN A 11 14.609 14.159 1.071 1.00 0.00 H new ATOM 0 HB3 ASN A 11 14.049 15.809 1.260 1.00 0.00 H new ATOM 0 HD21 ASN A 11 17.744 15.225 2.264 1.00 0.00 H new ATOM 0 HD22 ASN A 11 16.793 14.558 0.933 1.00 0.00 H new ATOM 157 N ASP A 12 11.273 13.940 1.650 1.00 0.00 N ATOM 158 CA ASP A 12 9.939 14.202 1.124 1.00 0.00 C ATOM 159 C ASP A 12 9.028 12.996 1.328 1.00 0.00 C ATOM 160 O ASP A 12 7.877 13.138 1.744 1.00 0.00 O ATOM 161 CB ASP A 12 10.013 14.555 -0.362 1.00 0.00 C ATOM 162 CG ASP A 12 10.783 13.525 -1.164 1.00 0.00 C ATOM 163 OD1 ASP A 12 12.025 13.636 -1.236 1.00 0.00 O ATOM 164 OD2 ASP A 12 10.144 12.608 -1.720 1.00 0.00 O ATOM 0 H ASP A 12 11.613 12.993 1.484 1.00 0.00 H new ATOM 0 HA ASP A 12 9.520 15.048 1.670 1.00 0.00 H new ATOM 0 HB2 ASP A 12 9.003 14.642 -0.762 1.00 0.00 H new ATOM 0 HB3 ASP A 12 10.487 15.530 -0.478 1.00 0.00 H new ATOM 169 N ILE A 13 9.549 11.810 1.031 1.00 0.00 N ATOM 170 CA ILE A 13 8.782 10.580 1.182 1.00 0.00 C ATOM 171 C ILE A 13 8.717 10.148 2.643 1.00 0.00 C ATOM 172 O ILE A 13 9.679 10.312 3.393 1.00 0.00 O ATOM 173 CB ILE A 13 9.385 9.435 0.346 1.00 0.00 C ATOM 174 CG1 ILE A 13 8.432 8.238 0.318 1.00 0.00 C ATOM 175 CG2 ILE A 13 10.739 9.027 0.907 1.00 0.00 C ATOM 176 CD1 ILE A 13 8.327 7.582 -1.041 1.00 0.00 C ATOM 0 H ILE A 13 10.499 11.675 0.685 1.00 0.00 H new ATOM 0 HA ILE A 13 7.775 10.790 0.823 1.00 0.00 H new ATOM 0 HB ILE A 13 9.527 9.786 -0.676 1.00 0.00 H new ATOM 0 HG12 ILE A 13 8.769 7.499 1.045 1.00 0.00 H new ATOM 0 HG13 ILE A 13 7.441 8.565 0.632 1.00 0.00 H new ATOM 0 HG21 ILE A 13 11.153 8.217 0.306 1.00 0.00 H new ATOM 0 HG22 ILE A 13 11.416 9.881 0.881 1.00 0.00 H new ATOM 0 HG23 ILE A 13 10.620 8.690 1.937 1.00 0.00 H new ATOM 0 HD11 ILE A 13 7.635 6.742 -0.987 1.00 0.00 H new ATOM 0 HD12 ILE A 13 7.961 8.307 -1.768 1.00 0.00 H new ATOM 0 HD13 ILE A 13 9.309 7.224 -1.349 1.00 0.00 H new ATOM 188 N HIS A 14 7.575 9.595 3.040 1.00 0.00 N ATOM 189 CA HIS A 14 7.384 9.137 4.412 1.00 0.00 C ATOM 190 C HIS A 14 7.685 7.646 4.533 1.00 0.00 C ATOM 191 O HIS A 14 7.591 6.901 3.557 1.00 0.00 O ATOM 192 CB HIS A 14 5.954 9.420 4.872 1.00 0.00 C ATOM 193 CG HIS A 14 5.779 10.777 5.481 1.00 0.00 C ATOM 194 ND1 HIS A 14 6.458 11.190 6.608 1.00 0.00 N ATOM 195 CD2 HIS A 14 4.997 11.819 5.112 1.00 0.00 C ATOM 196 CE1 HIS A 14 6.100 12.426 6.907 1.00 0.00 C ATOM 197 NE2 HIS A 14 5.214 12.831 6.014 1.00 0.00 N ATOM 0 H HIS A 14 6.769 9.453 2.432 1.00 0.00 H new ATOM 0 HA HIS A 14 8.078 9.683 5.052 1.00 0.00 H new ATOM 0 HB2 HIS A 14 5.281 9.324 4.020 1.00 0.00 H new ATOM 0 HB3 HIS A 14 5.658 8.664 5.599 1.00 0.00 H new ATOM 0 HD2 HIS A 14 4.327 11.849 4.265 1.00 0.00 H new ATOM 0 HE1 HIS A 14 6.469 13.007 7.740 1.00 0.00 H new ATOM 0 HE2 HIS A 14 4.765 13.746 5.998 1.00 0.00 H new ATOM 205 N CYS A 15 8.047 7.217 5.738 1.00 0.00 N ATOM 206 CA CYS A 15 8.362 5.815 5.988 1.00 0.00 C ATOM 207 C CYS A 15 7.115 5.044 6.411 1.00 0.00 C ATOM 208 O CYS A 15 6.177 5.616 6.966 1.00 0.00 O ATOM 209 CB CYS A 15 9.439 5.698 7.068 1.00 0.00 C ATOM 210 SG CYS A 15 10.651 7.058 7.060 1.00 0.00 S ATOM 0 H CYS A 15 8.129 7.820 6.556 1.00 0.00 H new ATOM 0 HA CYS A 15 8.738 5.382 5.061 1.00 0.00 H new ATOM 0 HB2 CYS A 15 8.956 5.661 8.045 1.00 0.00 H new ATOM 0 HB3 CYS A 15 9.968 4.754 6.938 1.00 0.00 H new ATOM 215 N CYS A 16 7.113 3.742 6.144 1.00 0.00 N ATOM 216 CA CYS A 16 5.983 2.891 6.497 1.00 0.00 C ATOM 217 C CYS A 16 5.767 2.871 8.007 1.00 0.00 C ATOM 218 O CYS A 16 6.700 3.084 8.781 1.00 0.00 O ATOM 219 CB CYS A 16 6.210 1.468 5.984 1.00 0.00 C ATOM 220 SG CYS A 16 5.492 1.146 4.341 1.00 0.00 S ATOM 0 H CYS A 16 7.881 3.253 5.684 1.00 0.00 H new ATOM 0 HA CYS A 16 5.090 3.302 6.026 1.00 0.00 H new ATOM 0 HB2 CYS A 16 7.282 1.274 5.944 1.00 0.00 H new ATOM 0 HB3 CYS A 16 5.785 0.763 6.699 1.00 0.00 H new ATOM 225 N SER A 17 4.530 2.614 8.419 1.00 0.00 N ATOM 226 CA SER A 17 4.190 2.569 9.836 1.00 0.00 C ATOM 227 C SER A 17 5.148 1.657 10.596 1.00 0.00 C ATOM 228 O SER A 17 5.112 0.436 10.445 1.00 0.00 O ATOM 229 CB SER A 17 2.751 2.084 10.022 1.00 0.00 C ATOM 230 OG SER A 17 2.602 0.746 9.581 1.00 0.00 O ATOM 0 H SER A 17 3.746 2.434 7.791 1.00 0.00 H new ATOM 0 HA SER A 17 4.281 3.578 10.238 1.00 0.00 H new ATOM 0 HB2 SER A 17 2.473 2.157 11.073 1.00 0.00 H new ATOM 0 HB3 SER A 17 2.071 2.731 9.467 1.00 0.00 H new ATOM 0 HG SER A 17 3.450 0.268 9.693 1.00 0.00 H new ATOM 236 N GLY A 18 6.005 2.260 11.415 1.00 0.00 N ATOM 237 CA GLY A 18 6.961 1.488 12.187 1.00 0.00 C ATOM 238 C GLY A 18 8.362 2.062 12.116 1.00 0.00 C ATOM 239 O GLY A 18 9.227 1.711 12.919 1.00 0.00 O ATOM 0 H GLY A 18 6.054 3.269 11.557 1.00 0.00 H new ATOM 0 HA2 GLY A 18 6.639 1.452 13.228 1.00 0.00 H new ATOM 0 HA3 GLY A 18 6.973 0.461 11.822 1.00 0.00 H new ATOM 243 N LEU A 19 8.589 2.947 11.151 1.00 0.00 N ATOM 244 CA LEU A 19 9.896 3.571 10.976 1.00 0.00 C ATOM 245 C LEU A 19 9.821 5.073 11.232 1.00 0.00 C ATOM 246 O LEU A 19 8.776 5.695 11.042 1.00 0.00 O ATOM 247 CB LEU A 19 10.424 3.308 9.565 1.00 0.00 C ATOM 248 CG LEU A 19 10.759 1.853 9.234 1.00 0.00 C ATOM 249 CD1 LEU A 19 11.036 1.694 7.747 1.00 0.00 C ATOM 250 CD2 LEU A 19 11.950 1.380 10.055 1.00 0.00 C ATOM 0 H LEU A 19 7.885 3.249 10.478 1.00 0.00 H new ATOM 0 HA LEU A 19 10.581 3.131 11.701 1.00 0.00 H new ATOM 0 HB2 LEU A 19 9.682 3.661 8.849 1.00 0.00 H new ATOM 0 HB3 LEU A 19 11.321 3.909 9.416 1.00 0.00 H new ATOM 0 HG LEU A 19 9.899 1.235 9.490 1.00 0.00 H new ATOM 0 HD11 LEU A 19 11.273 0.652 7.530 1.00 0.00 H new ATOM 0 HD12 LEU A 19 10.155 1.992 7.179 1.00 0.00 H new ATOM 0 HD13 LEU A 19 11.880 2.324 7.465 1.00 0.00 H new ATOM 0 HD21 LEU A 19 12.174 0.343 9.807 1.00 0.00 H new ATOM 0 HD22 LEU A 19 12.816 2.002 9.831 1.00 0.00 H new ATOM 0 HD23 LEU A 19 11.713 1.456 11.116 1.00 0.00 H new ATOM 262 N LYS A 20 10.938 5.651 11.662 1.00 0.00 N ATOM 263 CA LYS A 20 11.001 7.081 11.940 1.00 0.00 C ATOM 264 C LYS A 20 11.769 7.815 10.845 1.00 0.00 C ATOM 265 O LYS A 20 12.729 7.285 10.284 1.00 0.00 O ATOM 266 CB LYS A 20 11.666 7.328 13.296 1.00 0.00 C ATOM 267 CG LYS A 20 10.687 7.351 14.458 1.00 0.00 C ATOM 268 CD LYS A 20 11.227 8.159 15.626 1.00 0.00 C ATOM 269 CE LYS A 20 10.495 7.829 16.918 1.00 0.00 C ATOM 270 NZ LYS A 20 11.175 8.414 18.106 1.00 0.00 N ATOM 0 H LYS A 20 11.812 5.151 11.825 1.00 0.00 H new ATOM 0 HA LYS A 20 9.982 7.466 11.965 1.00 0.00 H new ATOM 0 HB2 LYS A 20 12.410 6.551 13.474 1.00 0.00 H new ATOM 0 HB3 LYS A 20 12.199 8.278 13.262 1.00 0.00 H new ATOM 0 HG2 LYS A 20 9.739 7.776 14.128 1.00 0.00 H new ATOM 0 HG3 LYS A 20 10.483 6.331 14.783 1.00 0.00 H new ATOM 0 HD2 LYS A 20 12.291 7.958 15.748 1.00 0.00 H new ATOM 0 HD3 LYS A 20 11.126 9.223 15.411 1.00 0.00 H new ATOM 0 HE2 LYS A 20 9.473 8.205 16.863 1.00 0.00 H new ATOM 0 HE3 LYS A 20 10.431 6.747 17.033 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 10.645 8.166 18.966 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 12.142 8.036 18.174 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 11.214 9.449 18.009 1.00 0.00 H new ATOM 284 N CYS A 21 11.340 9.036 10.546 1.00 0.00 N ATOM 285 CA CYS A 21 11.987 9.844 9.519 1.00 0.00 C ATOM 286 C CYS A 21 13.020 10.783 10.136 1.00 0.00 C ATOM 287 O CYS A 21 12.684 11.871 10.604 1.00 0.00 O ATOM 288 CB CYS A 21 10.945 10.653 8.744 1.00 0.00 C ATOM 289 SG CYS A 21 11.651 11.958 7.688 1.00 0.00 S ATOM 0 H CYS A 21 10.547 9.488 11.000 1.00 0.00 H new ATOM 0 HA CYS A 21 12.499 9.170 8.831 1.00 0.00 H new ATOM 0 HB2 CYS A 21 10.362 9.973 8.122 1.00 0.00 H new ATOM 0 HB3 CYS A 21 10.254 11.109 9.453 1.00 0.00 H new ATOM 294 N ASP A 22 14.277 10.355 10.132 1.00 0.00 N ATOM 295 CA ASP A 22 15.360 11.157 10.690 1.00 0.00 C ATOM 296 C ASP A 22 15.501 12.477 9.939 1.00 0.00 C ATOM 297 O ASP A 22 16.042 12.520 8.834 1.00 0.00 O ATOM 298 CB ASP A 22 16.678 10.382 10.635 1.00 0.00 C ATOM 299 CG ASP A 22 17.630 10.781 11.746 1.00 0.00 C ATOM 300 OD1 ASP A 22 17.359 10.431 12.914 1.00 0.00 O ATOM 301 OD2 ASP A 22 18.646 11.442 11.447 1.00 0.00 O ATOM 0 H ASP A 22 14.572 9.457 9.749 1.00 0.00 H new ATOM 0 HA ASP A 22 15.119 11.375 11.730 1.00 0.00 H new ATOM 0 HB2 ASP A 22 16.471 9.314 10.703 1.00 0.00 H new ATOM 0 HB3 ASP A 22 17.157 10.553 9.671 1.00 0.00 H new ATOM 306 N SER A 23 15.008 13.553 10.545 1.00 0.00 N ATOM 307 CA SER A 23 15.074 14.874 9.931 1.00 0.00 C ATOM 308 C SER A 23 16.497 15.423 9.976 1.00 0.00 C ATOM 309 O SER A 23 16.817 16.407 9.309 1.00 0.00 O ATOM 310 CB SER A 23 14.121 15.837 10.641 1.00 0.00 C ATOM 311 OG SER A 23 13.858 16.977 9.841 1.00 0.00 O ATOM 0 H SER A 23 14.559 13.536 11.461 1.00 0.00 H new ATOM 0 HA SER A 23 14.773 14.779 8.888 1.00 0.00 H new ATOM 0 HB2 SER A 23 13.186 15.326 10.869 1.00 0.00 H new ATOM 0 HB3 SER A 23 14.555 16.148 11.591 1.00 0.00 H new ATOM 0 HG SER A 23 14.657 17.202 9.320 1.00 0.00 H new ATOM 317 N LYS A 24 17.348 14.779 10.767 1.00 0.00 N ATOM 318 CA LYS A 24 18.738 15.199 10.899 1.00 0.00 C ATOM 319 C LYS A 24 19.595 14.604 9.787 1.00 0.00 C ATOM 320 O LYS A 24 20.441 15.287 9.209 1.00 0.00 O ATOM 321 CB LYS A 24 19.291 14.781 12.264 1.00 0.00 C ATOM 322 CG LYS A 24 18.831 15.670 13.405 1.00 0.00 C ATOM 323 CD LYS A 24 19.869 15.736 14.514 1.00 0.00 C ATOM 324 CE LYS A 24 19.433 16.672 15.631 1.00 0.00 C ATOM 325 NZ LYS A 24 20.250 16.485 16.862 1.00 0.00 N ATOM 0 H LYS A 24 17.099 13.963 11.327 1.00 0.00 H new ATOM 0 HA LYS A 24 18.772 16.285 10.817 1.00 0.00 H new ATOM 0 HB2 LYS A 24 18.989 13.754 12.470 1.00 0.00 H new ATOM 0 HB3 LYS A 24 20.380 14.791 12.224 1.00 0.00 H new ATOM 0 HG2 LYS A 24 18.635 16.674 13.029 1.00 0.00 H new ATOM 0 HG3 LYS A 24 17.891 15.291 13.807 1.00 0.00 H new ATOM 0 HD2 LYS A 24 20.035 14.737 14.919 1.00 0.00 H new ATOM 0 HD3 LYS A 24 20.820 16.076 14.104 1.00 0.00 H new ATOM 0 HE2 LYS A 24 19.517 17.705 15.293 1.00 0.00 H new ATOM 0 HE3 LYS A 24 18.382 16.497 15.862 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 19.922 17.141 17.599 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 20.150 15.506 17.200 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 21.249 16.677 16.648 1.00 0.00 H new ATOM 339 N ARG A 25 19.370 13.328 9.491 1.00 0.00 N ATOM 340 CA ARG A 25 20.122 12.641 8.448 1.00 0.00 C ATOM 341 C ARG A 25 19.302 12.538 7.165 1.00 0.00 C ATOM 342 O ARG A 25 19.746 11.955 6.176 1.00 0.00 O ATOM 343 CB ARG A 25 20.530 11.244 8.919 1.00 0.00 C ATOM 344 CG ARG A 25 21.535 11.255 10.059 1.00 0.00 C ATOM 345 CD ARG A 25 22.430 10.026 10.025 1.00 0.00 C ATOM 346 NE ARG A 25 21.958 8.980 10.928 1.00 0.00 N ATOM 347 CZ ARG A 25 22.136 9.010 12.244 1.00 0.00 C ATOM 348 NH1 ARG A 25 22.771 10.028 12.807 1.00 0.00 N ATOM 349 NH2 ARG A 25 21.677 8.020 12.999 1.00 0.00 N ATOM 0 H ARG A 25 18.673 12.749 9.959 1.00 0.00 H new ATOM 0 HA ARG A 25 21.020 13.223 8.239 1.00 0.00 H new ATOM 0 HB2 ARG A 25 19.639 10.702 9.237 1.00 0.00 H new ATOM 0 HB3 ARG A 25 20.954 10.695 8.078 1.00 0.00 H new ATOM 0 HG2 ARG A 25 22.148 12.154 9.997 1.00 0.00 H new ATOM 0 HG3 ARG A 25 21.006 11.295 11.011 1.00 0.00 H new ATOM 0 HD2 ARG A 25 22.471 9.636 9.008 1.00 0.00 H new ATOM 0 HD3 ARG A 25 23.446 10.310 10.299 1.00 0.00 H new ATOM 0 HE ARG A 25 21.465 8.183 10.526 1.00 0.00 H new ATOM 0 HH11 ARG A 25 23.124 10.791 12.230 1.00 0.00 H new ATOM 0 HH12 ARG A 25 22.906 10.049 13.818 1.00 0.00 H new ATOM 0 HH21 ARG A 25 21.187 7.235 12.569 1.00 0.00 H new ATOM 0 HH22 ARG A 25 21.814 8.044 14.009 1.00 0.00 H new ATOM 363 N LYS A 26 18.102 13.108 7.189 1.00 0.00 N ATOM 364 CA LYS A 26 17.218 13.082 6.029 1.00 0.00 C ATOM 365 C LYS A 26 17.025 11.655 5.525 1.00 0.00 C ATOM 366 O LYS A 26 17.023 11.407 4.319 1.00 0.00 O ATOM 367 CB LYS A 26 17.787 13.957 4.910 1.00 0.00 C ATOM 368 CG LYS A 26 18.009 15.402 5.321 1.00 0.00 C ATOM 369 CD LYS A 26 19.389 15.604 5.925 1.00 0.00 C ATOM 370 CE LYS A 26 19.913 17.007 5.662 1.00 0.00 C ATOM 371 NZ LYS A 26 20.112 17.262 4.208 1.00 0.00 N ATOM 0 H LYS A 26 17.719 13.594 8.000 1.00 0.00 H new ATOM 0 HA LYS A 26 16.248 13.476 6.332 1.00 0.00 H new ATOM 0 HB2 LYS A 26 18.734 13.534 4.575 1.00 0.00 H new ATOM 0 HB3 LYS A 26 17.107 13.931 4.058 1.00 0.00 H new ATOM 0 HG2 LYS A 26 17.892 16.050 4.453 1.00 0.00 H new ATOM 0 HG3 LYS A 26 17.248 15.697 6.043 1.00 0.00 H new ATOM 0 HD2 LYS A 26 19.347 15.426 7.000 1.00 0.00 H new ATOM 0 HD3 LYS A 26 20.081 14.872 5.508 1.00 0.00 H new ATOM 0 HE2 LYS A 26 19.213 17.738 6.066 1.00 0.00 H new ATOM 0 HE3 LYS A 26 20.858 17.146 6.188 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 20.865 17.967 4.079 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 20.382 16.376 3.734 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 19.228 17.621 3.794 1.00 0.00 H new ATOM 385 N VAL A 27 16.860 10.721 6.455 1.00 0.00 N ATOM 386 CA VAL A 27 16.663 9.319 6.105 1.00 0.00 C ATOM 387 C VAL A 27 15.827 8.602 7.159 1.00 0.00 C ATOM 388 O VAL A 27 15.678 9.082 8.282 1.00 0.00 O ATOM 389 CB VAL A 27 18.008 8.586 5.946 1.00 0.00 C ATOM 390 CG1 VAL A 27 18.737 9.071 4.702 1.00 0.00 C ATOM 391 CG2 VAL A 27 18.868 8.776 7.186 1.00 0.00 C ATOM 0 H VAL A 27 16.859 10.909 7.457 1.00 0.00 H new ATOM 0 HA VAL A 27 16.134 9.302 5.152 1.00 0.00 H new ATOM 0 HB VAL A 27 17.810 7.521 5.829 1.00 0.00 H new ATOM 0 HG11 VAL A 27 19.685 8.542 4.606 1.00 0.00 H new ATOM 0 HG12 VAL A 27 18.123 8.878 3.822 1.00 0.00 H new ATOM 0 HG13 VAL A 27 18.926 10.141 4.785 1.00 0.00 H new ATOM 0 HG21 VAL A 27 19.815 8.251 7.056 1.00 0.00 H new ATOM 0 HG22 VAL A 27 19.060 9.838 7.337 1.00 0.00 H new ATOM 0 HG23 VAL A 27 18.347 8.375 8.055 1.00 0.00 H new ATOM 401 N CYS A 28 15.282 7.448 6.788 1.00 0.00 N ATOM 402 CA CYS A 28 14.460 6.662 7.701 1.00 0.00 C ATOM 403 C CYS A 28 15.330 5.793 8.605 1.00 0.00 C ATOM 404 O CYS A 28 16.300 5.185 8.154 1.00 0.00 O ATOM 405 CB CYS A 28 13.486 5.783 6.914 1.00 0.00 C ATOM 406 SG CYS A 28 12.259 6.717 5.944 1.00 0.00 S ATOM 0 H CYS A 28 15.395 7.036 5.862 1.00 0.00 H new ATOM 0 HA CYS A 28 13.893 7.352 8.326 1.00 0.00 H new ATOM 0 HB2 CYS A 28 14.055 5.142 6.240 1.00 0.00 H new ATOM 0 HB3 CYS A 28 12.961 5.128 7.609 1.00 0.00 H new ATOM 411 N VAL A 29 14.974 5.739 9.885 1.00 0.00 N ATOM 412 CA VAL A 29 15.720 4.944 10.853 1.00 0.00 C ATOM 413 C VAL A 29 14.781 4.118 11.725 1.00 0.00 C ATOM 414 O VAL A 29 13.590 4.413 11.828 1.00 0.00 O ATOM 415 CB VAL A 29 16.592 5.835 11.757 1.00 0.00 C ATOM 416 CG1 VAL A 29 17.703 6.490 10.950 1.00 0.00 C ATOM 417 CG2 VAL A 29 15.739 6.884 12.454 1.00 0.00 C ATOM 0 H VAL A 29 14.174 6.236 10.275 1.00 0.00 H new ATOM 0 HA VAL A 29 16.365 4.275 10.284 1.00 0.00 H new ATOM 0 HB VAL A 29 17.052 5.208 12.521 1.00 0.00 H new ATOM 0 HG11 VAL A 29 18.309 7.116 11.606 1.00 0.00 H new ATOM 0 HG12 VAL A 29 18.331 5.719 10.503 1.00 0.00 H new ATOM 0 HG13 VAL A 29 17.267 7.105 10.163 1.00 0.00 H new ATOM 0 HG21 VAL A 29 16.372 7.505 13.089 1.00 0.00 H new ATOM 0 HG22 VAL A 29 15.249 7.509 11.708 1.00 0.00 H new ATOM 0 HG23 VAL A 29 14.984 6.391 13.066 1.00 0.00 H new