USER MOD reduce.3.24.130724 H: found=0, std=0, add=233, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 230 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 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.0481 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= -0.15 X(o=-0.15,f=-0.16) USER MOD Single : A 14 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 17 SER OG : rot 180:sc= 0.00991 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot -45:sc= 0.0097 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 Single : A 30 LYS NZ :NH3+ -162:sc= 0 (180deg=-0.0956) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 2.271 -1.403 0.747 1.00 0.00 N ATOM 2 CA GLY A 1 3.680 -1.323 1.086 1.00 0.00 C ATOM 3 C GLY A 1 4.505 -0.684 -0.014 1.00 0.00 C ATOM 4 O GLY A 1 4.976 -1.368 -0.923 1.00 0.00 O ATOM 0 H1 GLY A 1 1.750 -1.847 1.530 1.00 0.00 H new ATOM 0 H2 GLY A 1 1.899 -0.446 0.582 1.00 0.00 H new ATOM 0 H3 GLY A 1 2.153 -1.974 -0.114 1.00 0.00 H new ATOM 0 HA2 GLY A 1 3.798 -0.748 2.005 1.00 0.00 H new ATOM 0 HA3 GLY A 1 4.060 -2.325 1.286 1.00 0.00 H new ATOM 8 N TYR A 2 4.679 0.630 0.067 1.00 0.00 N ATOM 9 CA TYR A 2 5.449 1.362 -0.932 1.00 0.00 C ATOM 10 C TYR A 2 5.964 2.681 -0.364 1.00 0.00 C ATOM 11 O TYR A 2 5.973 3.704 -1.048 1.00 0.00 O ATOM 12 CB TYR A 2 4.594 1.627 -2.172 1.00 0.00 C ATOM 13 CG TYR A 2 5.399 1.777 -3.443 1.00 0.00 C ATOM 14 CD1 TYR A 2 5.940 0.667 -4.080 1.00 0.00 C ATOM 15 CD2 TYR A 2 5.621 3.028 -4.005 1.00 0.00 C ATOM 16 CE1 TYR A 2 6.677 0.798 -5.241 1.00 0.00 C ATOM 17 CE2 TYR A 2 6.356 3.168 -5.166 1.00 0.00 C ATOM 18 CZ TYR A 2 6.882 2.051 -5.780 1.00 0.00 C ATOM 19 OH TYR A 2 7.616 2.187 -6.936 1.00 0.00 O ATOM 0 H TYR A 2 4.297 1.210 0.814 1.00 0.00 H new ATOM 0 HA TYR A 2 6.306 0.750 -1.214 1.00 0.00 H new ATOM 0 HB2 TYR A 2 3.885 0.808 -2.296 1.00 0.00 H new ATOM 0 HB3 TYR A 2 4.010 2.533 -2.013 1.00 0.00 H new ATOM 0 HD1 TYR A 2 5.782 -0.315 -3.660 1.00 0.00 H new ATOM 0 HD2 TYR A 2 5.212 3.905 -3.526 1.00 0.00 H new ATOM 0 HE1 TYR A 2 7.090 -0.075 -5.724 1.00 0.00 H new ATOM 0 HE2 TYR A 2 6.518 4.148 -5.591 1.00 0.00 H new ATOM 0 HH TYR A 2 7.665 3.134 -7.183 1.00 0.00 H new ATOM 29 N CYS A 3 6.392 2.648 0.894 1.00 0.00 N ATOM 30 CA CYS A 3 6.910 3.839 1.557 1.00 0.00 C ATOM 31 C CYS A 3 8.436 3.838 1.565 1.00 0.00 C ATOM 32 O CYS A 3 9.069 2.996 0.929 1.00 0.00 O ATOM 33 CB CYS A 3 6.381 3.921 2.990 1.00 0.00 C ATOM 34 SG CYS A 3 4.793 3.066 3.247 1.00 0.00 S ATOM 0 H CYS A 3 6.390 1.809 1.475 1.00 0.00 H new ATOM 0 HA CYS A 3 6.568 4.712 1.000 1.00 0.00 H new ATOM 0 HB2 CYS A 3 7.124 3.496 3.665 1.00 0.00 H new ATOM 0 HB3 CYS A 3 6.265 4.970 3.264 1.00 0.00 H new ATOM 39 N ALA A 4 9.019 4.786 2.290 1.00 0.00 N ATOM 40 CA ALA A 4 10.470 4.893 2.384 1.00 0.00 C ATOM 41 C ALA A 4 11.009 4.053 3.536 1.00 0.00 C ATOM 42 O ALA A 4 10.811 4.384 4.706 1.00 0.00 O ATOM 43 CB ALA A 4 10.882 6.348 2.551 1.00 0.00 C ATOM 0 H ALA A 4 8.509 5.492 2.821 1.00 0.00 H new ATOM 0 HA ALA A 4 10.899 4.509 1.458 1.00 0.00 H new ATOM 0 HB1 ALA A 4 11.968 6.413 2.620 1.00 0.00 H new ATOM 0 HB2 ALA A 4 10.538 6.924 1.692 1.00 0.00 H new ATOM 0 HB3 ALA A 4 10.436 6.750 3.461 1.00 0.00 H new ATOM 49 N THR A 5 11.692 2.963 3.199 1.00 0.00 N ATOM 50 CA THR A 5 12.258 2.074 4.206 1.00 0.00 C ATOM 51 C THR A 5 13.611 2.584 4.691 1.00 0.00 C ATOM 52 O THR A 5 14.143 3.562 4.165 1.00 0.00 O ATOM 53 CB THR A 5 12.426 0.643 3.661 1.00 0.00 C ATOM 54 OG1 THR A 5 12.861 0.686 2.298 1.00 0.00 O ATOM 55 CG2 THR A 5 11.120 -0.130 3.758 1.00 0.00 C ATOM 0 H THR A 5 11.866 2.675 2.236 1.00 0.00 H new ATOM 0 HA THR A 5 11.559 2.056 5.042 1.00 0.00 H new ATOM 0 HB THR A 5 13.177 0.134 4.265 1.00 0.00 H new ATOM 0 HG1 THR A 5 12.967 -0.228 1.959 1.00 0.00 H new ATOM 0 HG21 THR A 5 11.264 -1.137 3.367 1.00 0.00 H new ATOM 0 HG22 THR A 5 10.807 -0.186 4.801 1.00 0.00 H new ATOM 0 HG23 THR A 5 10.352 0.379 3.176 1.00 0.00 H new ATOM 63 N LYS A 6 14.164 1.915 5.697 1.00 0.00 N ATOM 64 CA LYS A 6 15.456 2.298 6.252 1.00 0.00 C ATOM 65 C LYS A 6 16.475 2.539 5.143 1.00 0.00 C ATOM 66 O LYS A 6 16.549 1.778 4.179 1.00 0.00 O ATOM 67 CB LYS A 6 15.968 1.213 7.202 1.00 0.00 C ATOM 68 CG LYS A 6 16.609 0.034 6.491 1.00 0.00 C ATOM 69 CD LYS A 6 17.035 -1.045 7.472 1.00 0.00 C ATOM 70 CE LYS A 6 16.372 -2.377 7.157 1.00 0.00 C ATOM 71 NZ LYS A 6 17.249 -3.529 7.506 1.00 0.00 N ATOM 0 H LYS A 6 13.737 1.104 6.145 1.00 0.00 H new ATOM 0 HA LYS A 6 15.324 3.226 6.808 1.00 0.00 H new ATOM 0 HB2 LYS A 6 16.695 1.653 7.885 1.00 0.00 H new ATOM 0 HB3 LYS A 6 15.138 0.852 7.809 1.00 0.00 H new ATOM 0 HG2 LYS A 6 15.905 -0.385 5.772 1.00 0.00 H new ATOM 0 HG3 LYS A 6 17.476 0.376 5.926 1.00 0.00 H new ATOM 0 HD2 LYS A 6 18.118 -1.160 7.440 1.00 0.00 H new ATOM 0 HD3 LYS A 6 16.776 -0.739 8.486 1.00 0.00 H new ATOM 0 HE2 LYS A 6 15.434 -2.455 7.707 1.00 0.00 H new ATOM 0 HE3 LYS A 6 16.124 -2.417 6.096 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 16.761 -4.419 7.276 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 18.134 -3.469 6.963 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 17.465 -3.505 8.523 1.00 0.00 H new ATOM 85 N GLY A 7 17.260 3.602 5.288 1.00 0.00 N ATOM 86 CA GLY A 7 18.265 3.923 4.291 1.00 0.00 C ATOM 87 C GLY A 7 17.725 4.813 3.189 1.00 0.00 C ATOM 88 O GLY A 7 18.490 5.376 2.406 1.00 0.00 O ATOM 0 H GLY A 7 17.218 4.246 6.078 1.00 0.00 H new ATOM 0 HA2 GLY A 7 19.107 4.419 4.775 1.00 0.00 H new ATOM 0 HA3 GLY A 7 18.647 3.000 3.854 1.00 0.00 H new ATOM 92 N ILE A 8 16.404 4.938 3.125 1.00 0.00 N ATOM 93 CA ILE A 8 15.763 5.764 2.110 1.00 0.00 C ATOM 94 C ILE A 8 15.533 7.183 2.620 1.00 0.00 C ATOM 95 O ILE A 8 14.999 7.384 3.711 1.00 0.00 O ATOM 96 CB ILE A 8 14.415 5.166 1.666 1.00 0.00 C ATOM 97 CG1 ILE A 8 14.590 3.701 1.263 1.00 0.00 C ATOM 98 CG2 ILE A 8 13.831 5.972 0.515 1.00 0.00 C ATOM 99 CD1 ILE A 8 15.475 3.509 0.051 1.00 0.00 C ATOM 0 H ILE A 8 15.756 4.477 3.765 1.00 0.00 H new ATOM 0 HA ILE A 8 16.438 5.793 1.255 1.00 0.00 H new ATOM 0 HB ILE A 8 13.720 5.212 2.505 1.00 0.00 H new ATOM 0 HG12 ILE A 8 15.013 3.150 2.103 1.00 0.00 H new ATOM 0 HG13 ILE A 8 13.610 3.269 1.059 1.00 0.00 H new ATOM 0 HG21 ILE A 8 12.878 5.537 0.213 1.00 0.00 H new ATOM 0 HG22 ILE A 8 13.674 7.002 0.835 1.00 0.00 H new ATOM 0 HG23 ILE A 8 14.522 5.955 -0.328 1.00 0.00 H new ATOM 0 HD11 ILE A 8 15.554 2.446 -0.177 1.00 0.00 H new ATOM 0 HD12 ILE A 8 15.042 4.032 -0.802 1.00 0.00 H new ATOM 0 HD13 ILE A 8 16.467 3.911 0.258 1.00 0.00 H new ATOM 111 N LYS A 9 15.940 8.165 1.823 1.00 0.00 N ATOM 112 CA LYS A 9 15.776 9.566 2.191 1.00 0.00 C ATOM 113 C LYS A 9 14.335 9.859 2.595 1.00 0.00 C ATOM 114 O LYS A 9 13.393 9.355 1.981 1.00 0.00 O ATOM 115 CB LYS A 9 16.184 10.471 1.026 1.00 0.00 C ATOM 116 CG LYS A 9 17.622 10.274 0.577 1.00 0.00 C ATOM 117 CD LYS A 9 18.496 11.452 0.972 1.00 0.00 C ATOM 118 CE LYS A 9 19.957 11.200 0.635 1.00 0.00 C ATOM 119 NZ LYS A 9 20.862 12.147 1.343 1.00 0.00 N ATOM 0 H LYS A 9 16.386 8.016 0.918 1.00 0.00 H new ATOM 0 HA LYS A 9 16.422 9.769 3.045 1.00 0.00 H new ATOM 0 HB2 LYS A 9 15.520 10.284 0.182 1.00 0.00 H new ATOM 0 HB3 LYS A 9 16.043 11.511 1.319 1.00 0.00 H new ATOM 0 HG2 LYS A 9 18.020 9.360 1.019 1.00 0.00 H new ATOM 0 HG3 LYS A 9 17.652 10.144 -0.505 1.00 0.00 H new ATOM 0 HD2 LYS A 9 18.153 12.350 0.458 1.00 0.00 H new ATOM 0 HD3 LYS A 9 18.395 11.639 2.041 1.00 0.00 H new ATOM 0 HE2 LYS A 9 20.220 10.177 0.904 1.00 0.00 H new ATOM 0 HE3 LYS A 9 20.103 11.294 -0.441 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 21.849 11.942 1.086 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 20.628 13.122 1.068 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 20.742 12.039 2.370 1.00 0.00 H new ATOM 133 N CYS A 10 14.169 10.676 3.629 1.00 0.00 N ATOM 134 CA CYS A 10 12.843 11.037 4.115 1.00 0.00 C ATOM 135 C CYS A 10 12.642 12.549 4.075 1.00 0.00 C ATOM 136 O CYS A 10 11.708 13.077 4.677 1.00 0.00 O ATOM 137 CB CYS A 10 12.642 10.522 5.542 1.00 0.00 C ATOM 138 SG CYS A 10 13.342 11.604 6.829 1.00 0.00 S ATOM 0 H CYS A 10 14.938 11.101 4.147 1.00 0.00 H new ATOM 0 HA CYS A 10 12.105 10.573 3.461 1.00 0.00 H new ATOM 0 HB2 CYS A 10 11.575 10.400 5.726 1.00 0.00 H new ATOM 0 HB3 CYS A 10 13.095 9.534 5.627 1.00 0.00 H new ATOM 143 N ASN A 11 13.525 13.239 3.362 1.00 0.00 N ATOM 144 CA ASN A 11 13.445 14.691 3.243 1.00 0.00 C ATOM 145 C ASN A 11 12.121 15.113 2.613 1.00 0.00 C ATOM 146 O ASN A 11 11.689 16.256 2.759 1.00 0.00 O ATOM 147 CB ASN A 11 14.612 15.220 2.408 1.00 0.00 C ATOM 148 CG ASN A 11 14.389 16.646 1.941 1.00 0.00 C ATOM 149 OD1 ASN A 11 13.988 16.882 0.801 1.00 0.00 O ATOM 150 ND2 ASN A 11 14.649 17.604 2.822 1.00 0.00 N ATOM 0 H ASN A 11 14.305 12.817 2.858 1.00 0.00 H new ATOM 0 HA ASN A 11 13.502 15.117 4.245 1.00 0.00 H new ATOM 0 HB2 ASN A 11 15.528 15.173 2.997 1.00 0.00 H new ATOM 0 HB3 ASN A 11 14.757 14.575 1.541 1.00 0.00 H new ATOM 0 HD21 ASN A 11 14.518 18.582 2.565 1.00 0.00 H new ATOM 0 HD22 ASN A 11 14.980 17.362 3.756 1.00 0.00 H new ATOM 157 N ASP A 12 11.482 14.182 1.914 1.00 0.00 N ATOM 158 CA ASP A 12 10.206 14.456 1.263 1.00 0.00 C ATOM 159 C ASP A 12 9.229 13.304 1.474 1.00 0.00 C ATOM 160 O ASP A 12 8.130 13.497 1.994 1.00 0.00 O ATOM 161 CB ASP A 12 10.414 14.697 -0.234 1.00 0.00 C ATOM 162 CG ASP A 12 11.493 13.807 -0.819 1.00 0.00 C ATOM 163 OD1 ASP A 12 12.687 14.138 -0.659 1.00 0.00 O ATOM 164 OD2 ASP A 12 11.143 12.779 -1.435 1.00 0.00 O ATOM 0 H ASP A 12 11.826 13.231 1.783 1.00 0.00 H new ATOM 0 HA ASP A 12 9.783 15.354 1.713 1.00 0.00 H new ATOM 0 HB2 ASP A 12 9.476 14.521 -0.761 1.00 0.00 H new ATOM 0 HB3 ASP A 12 10.680 15.741 -0.397 1.00 0.00 H new ATOM 169 N ILE A 13 9.638 12.107 1.067 1.00 0.00 N ATOM 170 CA ILE A 13 8.798 10.924 1.212 1.00 0.00 C ATOM 171 C ILE A 13 8.761 10.451 2.662 1.00 0.00 C ATOM 172 O ILE A 13 9.750 10.561 3.388 1.00 0.00 O ATOM 173 CB ILE A 13 9.292 9.770 0.320 1.00 0.00 C ATOM 174 CG1 ILE A 13 8.288 8.616 0.338 1.00 0.00 C ATOM 175 CG2 ILE A 13 10.662 9.294 0.780 1.00 0.00 C ATOM 176 CD1 ILE A 13 8.448 7.657 -0.821 1.00 0.00 C ATOM 0 H ILE A 13 10.545 11.931 0.635 1.00 0.00 H new ATOM 0 HA ILE A 13 7.794 11.210 0.899 1.00 0.00 H new ATOM 0 HB ILE A 13 9.380 10.134 -0.704 1.00 0.00 H new ATOM 0 HG12 ILE A 13 8.397 8.065 1.272 1.00 0.00 H new ATOM 0 HG13 ILE A 13 7.277 9.024 0.324 1.00 0.00 H new ATOM 0 HG21 ILE A 13 10.998 8.478 0.140 1.00 0.00 H new ATOM 0 HG22 ILE A 13 11.373 10.118 0.720 1.00 0.00 H new ATOM 0 HG23 ILE A 13 10.599 8.944 1.810 1.00 0.00 H new ATOM 0 HD11 ILE A 13 7.703 6.865 -0.743 1.00 0.00 H new ATOM 0 HD12 ILE A 13 8.310 8.194 -1.759 1.00 0.00 H new ATOM 0 HD13 ILE A 13 9.446 7.220 -0.797 1.00 0.00 H new ATOM 188 N HIS A 14 7.615 9.921 3.076 1.00 0.00 N ATOM 189 CA HIS A 14 7.449 9.428 4.439 1.00 0.00 C ATOM 190 C HIS A 14 7.706 7.926 4.508 1.00 0.00 C ATOM 191 O HIS A 14 7.575 7.216 3.510 1.00 0.00 O ATOM 192 CB HIS A 14 6.042 9.740 4.949 1.00 0.00 C ATOM 193 CG HIS A 14 5.899 11.124 5.505 1.00 0.00 C ATOM 194 ND1 HIS A 14 5.887 12.254 4.715 1.00 0.00 N ATOM 195 CD2 HIS A 14 5.762 11.556 6.780 1.00 0.00 C ATOM 196 CE1 HIS A 14 5.749 13.322 5.481 1.00 0.00 C ATOM 197 NE2 HIS A 14 5.670 12.926 6.738 1.00 0.00 N ATOM 0 H HIS A 14 6.788 9.822 2.488 1.00 0.00 H new ATOM 0 HA HIS A 14 8.177 9.933 5.073 1.00 0.00 H new ATOM 0 HB2 HIS A 14 5.332 9.610 4.133 1.00 0.00 H new ATOM 0 HB3 HIS A 14 5.776 9.018 5.721 1.00 0.00 H new ATOM 0 HD2 HIS A 14 5.731 10.939 7.666 1.00 0.00 H new ATOM 0 HE1 HIS A 14 5.708 14.345 5.137 1.00 0.00 H new ATOM 0 HE2 HIS A 14 5.559 13.538 7.547 1.00 0.00 H new ATOM 205 N CYS A 15 8.074 7.447 5.692 1.00 0.00 N ATOM 206 CA CYS A 15 8.351 6.030 5.892 1.00 0.00 C ATOM 207 C CYS A 15 7.090 5.284 6.317 1.00 0.00 C ATOM 208 O CYS A 15 6.174 5.869 6.896 1.00 0.00 O ATOM 209 CB CYS A 15 9.445 5.847 6.946 1.00 0.00 C ATOM 210 SG CYS A 15 10.689 7.178 6.966 1.00 0.00 S ATOM 0 H CYS A 15 8.187 8.020 6.528 1.00 0.00 H new ATOM 0 HA CYS A 15 8.695 5.615 4.945 1.00 0.00 H new ATOM 0 HB2 CYS A 15 8.980 5.784 7.930 1.00 0.00 H new ATOM 0 HB3 CYS A 15 9.948 4.896 6.770 1.00 0.00 H new ATOM 215 N CYS A 16 7.050 3.988 6.025 1.00 0.00 N ATOM 216 CA CYS A 16 5.902 3.160 6.375 1.00 0.00 C ATOM 217 C CYS A 16 5.720 3.096 7.889 1.00 0.00 C ATOM 218 O CYS A 16 6.668 3.296 8.648 1.00 0.00 O ATOM 219 CB CYS A 16 6.073 1.748 5.811 1.00 0.00 C ATOM 220 SG CYS A 16 5.304 1.502 4.178 1.00 0.00 S ATOM 0 H CYS A 16 7.800 3.489 5.547 1.00 0.00 H new ATOM 0 HA CYS A 16 5.012 3.613 5.938 1.00 0.00 H new ATOM 0 HB2 CYS A 16 7.137 1.524 5.737 1.00 0.00 H new ATOM 0 HB3 CYS A 16 5.645 1.033 6.514 1.00 0.00 H new ATOM 225 N SER A 17 4.495 2.815 8.321 1.00 0.00 N ATOM 226 CA SER A 17 4.187 2.727 9.744 1.00 0.00 C ATOM 227 C SER A 17 5.166 1.799 10.455 1.00 0.00 C ATOM 228 O SER A 17 5.148 0.586 10.252 1.00 0.00 O ATOM 229 CB SER A 17 2.754 2.230 9.947 1.00 0.00 C ATOM 230 OG SER A 17 1.853 2.903 9.086 1.00 0.00 O ATOM 0 H SER A 17 3.699 2.644 7.706 1.00 0.00 H new ATOM 0 HA SER A 17 4.282 3.724 10.174 1.00 0.00 H new ATOM 0 HB2 SER A 17 2.708 1.157 9.759 1.00 0.00 H new ATOM 0 HB3 SER A 17 2.456 2.385 10.984 1.00 0.00 H new ATOM 0 HG SER A 17 0.945 2.566 9.235 1.00 0.00 H new ATOM 236 N GLY A 18 6.021 2.380 11.292 1.00 0.00 N ATOM 237 CA GLY A 18 6.996 1.591 12.022 1.00 0.00 C ATOM 238 C GLY A 18 8.396 2.166 11.925 1.00 0.00 C ATOM 239 O GLY A 18 9.284 1.789 12.691 1.00 0.00 O ATOM 0 H GLY A 18 6.056 3.382 11.477 1.00 0.00 H new ATOM 0 HA2 GLY A 18 6.702 1.534 13.070 1.00 0.00 H new ATOM 0 HA3 GLY A 18 6.997 0.572 11.635 1.00 0.00 H new ATOM 243 N LEU A 19 8.595 3.079 10.981 1.00 0.00 N ATOM 244 CA LEU A 19 9.898 3.706 10.786 1.00 0.00 C ATOM 245 C LEU A 19 9.828 5.204 11.066 1.00 0.00 C ATOM 246 O LEU A 19 8.793 5.838 10.860 1.00 0.00 O ATOM 247 CB LEU A 19 10.393 3.464 9.359 1.00 0.00 C ATOM 248 CG LEU A 19 10.678 2.010 8.984 1.00 0.00 C ATOM 249 CD1 LEU A 19 10.924 1.882 7.489 1.00 0.00 C ATOM 250 CD2 LEU A 19 11.870 1.481 9.770 1.00 0.00 C ATOM 0 H LEU A 19 7.871 3.402 10.339 1.00 0.00 H new ATOM 0 HA LEU A 19 10.600 3.257 11.488 1.00 0.00 H new ATOM 0 HB2 LEU A 19 9.649 3.857 8.666 1.00 0.00 H new ATOM 0 HB3 LEU A 19 11.305 4.042 9.209 1.00 0.00 H new ATOM 0 HG LEU A 19 9.804 1.411 9.240 1.00 0.00 H new ATOM 0 HD11 LEU A 19 11.125 0.840 7.241 1.00 0.00 H new ATOM 0 HD12 LEU A 19 10.042 2.221 6.945 1.00 0.00 H new ATOM 0 HD13 LEU A 19 11.781 2.494 7.208 1.00 0.00 H new ATOM 0 HD21 LEU A 19 12.059 0.444 9.491 1.00 0.00 H new ATOM 0 HD22 LEU A 19 12.750 2.084 9.546 1.00 0.00 H new ATOM 0 HD23 LEU A 19 11.655 1.536 10.837 1.00 0.00 H new ATOM 262 N LYS A 20 10.938 5.765 11.534 1.00 0.00 N ATOM 263 CA LYS A 20 11.006 7.189 11.839 1.00 0.00 C ATOM 264 C LYS A 20 11.749 7.945 10.742 1.00 0.00 C ATOM 265 O LYS A 20 12.629 7.394 10.081 1.00 0.00 O ATOM 266 CB LYS A 20 11.700 7.410 13.185 1.00 0.00 C ATOM 267 CG LYS A 20 13.207 7.236 13.128 1.00 0.00 C ATOM 268 CD LYS A 20 13.926 8.573 13.199 1.00 0.00 C ATOM 269 CE LYS A 20 14.718 8.713 14.490 1.00 0.00 C ATOM 270 NZ LYS A 20 13.850 9.112 15.632 1.00 0.00 N ATOM 0 H LYS A 20 11.803 5.255 11.710 1.00 0.00 H new ATOM 0 HA LYS A 20 9.987 7.573 11.895 1.00 0.00 H new ATOM 0 HB2 LYS A 20 11.472 8.415 13.541 1.00 0.00 H new ATOM 0 HB3 LYS A 20 11.289 6.712 13.915 1.00 0.00 H new ATOM 0 HG2 LYS A 20 13.532 6.603 13.953 1.00 0.00 H new ATOM 0 HG3 LYS A 20 13.480 6.723 12.206 1.00 0.00 H new ATOM 0 HD2 LYS A 20 14.598 8.672 12.346 1.00 0.00 H new ATOM 0 HD3 LYS A 20 13.199 9.382 13.127 1.00 0.00 H new ATOM 0 HE2 LYS A 20 15.208 7.767 14.720 1.00 0.00 H new ATOM 0 HE3 LYS A 20 15.505 9.455 14.355 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 14.427 9.197 16.493 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 13.401 10.027 15.424 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 13.115 8.391 15.778 1.00 0.00 H new ATOM 284 N CYS A 21 11.389 9.211 10.555 1.00 0.00 N ATOM 285 CA CYS A 21 12.022 10.044 9.539 1.00 0.00 C ATOM 286 C CYS A 21 13.156 10.868 10.141 1.00 0.00 C ATOM 287 O CYS A 21 12.936 11.967 10.651 1.00 0.00 O ATOM 288 CB CYS A 21 10.989 10.971 8.895 1.00 0.00 C ATOM 289 SG CYS A 21 11.710 12.258 7.826 1.00 0.00 S ATOM 0 H CYS A 21 10.662 9.682 11.094 1.00 0.00 H new ATOM 0 HA CYS A 21 12.439 9.389 8.775 1.00 0.00 H new ATOM 0 HB2 CYS A 21 10.295 10.371 8.306 1.00 0.00 H new ATOM 0 HB3 CYS A 21 10.407 11.451 9.682 1.00 0.00 H new ATOM 294 N ASP A 22 14.369 10.330 10.077 1.00 0.00 N ATOM 295 CA ASP A 22 15.538 11.016 10.614 1.00 0.00 C ATOM 296 C ASP A 22 15.720 12.379 9.954 1.00 0.00 C ATOM 297 O ASP A 22 16.217 12.476 8.832 1.00 0.00 O ATOM 298 CB ASP A 22 16.793 10.166 10.410 1.00 0.00 C ATOM 299 CG ASP A 22 17.848 10.427 11.467 1.00 0.00 C ATOM 300 OD1 ASP A 22 18.736 9.567 11.645 1.00 0.00 O ATOM 301 OD2 ASP A 22 17.786 11.492 12.116 1.00 0.00 O ATOM 0 H ASP A 22 14.568 9.421 9.659 1.00 0.00 H new ATOM 0 HA ASP A 22 15.380 11.168 11.682 1.00 0.00 H new ATOM 0 HB2 ASP A 22 16.520 9.111 10.426 1.00 0.00 H new ATOM 0 HB3 ASP A 22 17.211 10.372 9.425 1.00 0.00 H new ATOM 306 N SER A 23 15.313 13.431 10.658 1.00 0.00 N ATOM 307 CA SER A 23 15.426 14.789 10.139 1.00 0.00 C ATOM 308 C SER A 23 16.875 15.265 10.173 1.00 0.00 C ATOM 309 O SER A 23 17.223 16.278 9.567 1.00 0.00 O ATOM 310 CB SER A 23 14.544 15.742 10.948 1.00 0.00 C ATOM 311 OG SER A 23 14.276 16.929 10.222 1.00 0.00 O ATOM 0 H SER A 23 14.902 13.369 11.589 1.00 0.00 H new ATOM 0 HA SER A 23 15.088 14.785 9.103 1.00 0.00 H new ATOM 0 HB2 SER A 23 13.606 15.248 11.202 1.00 0.00 H new ATOM 0 HB3 SER A 23 15.038 15.990 11.888 1.00 0.00 H new ATOM 0 HG SER A 23 15.103 17.254 9.809 1.00 0.00 H new ATOM 317 N LYS A 24 17.717 14.526 10.887 1.00 0.00 N ATOM 318 CA LYS A 24 19.129 14.869 11.002 1.00 0.00 C ATOM 319 C LYS A 24 19.923 14.307 9.827 1.00 0.00 C ATOM 320 O LYS A 24 20.773 14.990 9.257 1.00 0.00 O ATOM 321 CB LYS A 24 19.700 14.336 12.318 1.00 0.00 C ATOM 322 CG LYS A 24 19.030 14.917 13.551 1.00 0.00 C ATOM 323 CD LYS A 24 19.456 14.188 14.814 1.00 0.00 C ATOM 324 CE LYS A 24 19.912 15.159 15.892 1.00 0.00 C ATOM 325 NZ LYS A 24 21.246 15.744 15.583 1.00 0.00 N ATOM 0 H LYS A 24 17.445 13.684 11.395 1.00 0.00 H new ATOM 0 HA LYS A 24 19.215 15.956 10.990 1.00 0.00 H new ATOM 0 HB2 LYS A 24 19.597 13.251 12.336 1.00 0.00 H new ATOM 0 HB3 LYS A 24 20.767 14.556 12.357 1.00 0.00 H new ATOM 0 HG2 LYS A 24 19.281 15.974 13.638 1.00 0.00 H new ATOM 0 HG3 LYS A 24 17.947 14.854 13.441 1.00 0.00 H new ATOM 0 HD2 LYS A 24 18.624 13.591 15.189 1.00 0.00 H new ATOM 0 HD3 LYS A 24 20.265 13.496 14.580 1.00 0.00 H new ATOM 0 HE2 LYS A 24 19.179 15.959 15.993 1.00 0.00 H new ATOM 0 HE3 LYS A 24 19.955 14.643 16.851 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 21.521 16.400 16.341 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 21.951 14.983 15.511 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 21.199 16.258 14.680 1.00 0.00 H new ATOM 339 N ARG A 25 19.638 13.059 9.470 1.00 0.00 N ATOM 340 CA ARG A 25 20.326 12.406 8.362 1.00 0.00 C ATOM 341 C ARG A 25 19.459 12.409 7.106 1.00 0.00 C ATOM 342 O ARG A 25 19.842 11.862 6.072 1.00 0.00 O ATOM 343 CB ARG A 25 20.692 10.969 8.738 1.00 0.00 C ATOM 344 CG ARG A 25 21.590 10.869 9.960 1.00 0.00 C ATOM 345 CD ARG A 25 21.901 9.421 10.305 1.00 0.00 C ATOM 346 NE ARG A 25 23.212 9.277 10.932 1.00 0.00 N ATOM 347 CZ ARG A 25 23.728 8.109 11.297 1.00 0.00 C ATOM 348 NH1 ARG A 25 23.048 6.989 11.099 1.00 0.00 N ATOM 349 NH2 ARG A 25 24.928 8.060 11.862 1.00 0.00 N ATOM 0 H ARG A 25 18.936 12.480 9.931 1.00 0.00 H new ATOM 0 HA ARG A 25 21.239 12.964 8.154 1.00 0.00 H new ATOM 0 HB2 ARG A 25 19.777 10.407 8.923 1.00 0.00 H new ATOM 0 HB3 ARG A 25 21.191 10.497 7.892 1.00 0.00 H new ATOM 0 HG2 ARG A 25 22.519 11.408 9.775 1.00 0.00 H new ATOM 0 HG3 ARG A 25 21.106 11.351 10.809 1.00 0.00 H new ATOM 0 HD2 ARG A 25 21.134 9.036 10.977 1.00 0.00 H new ATOM 0 HD3 ARG A 25 21.864 8.817 9.399 1.00 0.00 H new ATOM 0 HE ARG A 25 23.762 10.120 11.099 1.00 0.00 H new ATOM 0 HH11 ARG A 25 22.125 7.022 10.665 1.00 0.00 H new ATOM 0 HH12 ARG A 25 23.447 6.094 11.380 1.00 0.00 H new ATOM 0 HH21 ARG A 25 25.455 8.920 12.016 1.00 0.00 H new ATOM 0 HH22 ARG A 25 25.324 7.163 12.142 1.00 0.00 H new ATOM 363 N LYS A 26 18.288 13.030 7.204 1.00 0.00 N ATOM 364 CA LYS A 26 17.366 13.106 6.077 1.00 0.00 C ATOM 365 C LYS A 26 17.109 11.722 5.489 1.00 0.00 C ATOM 366 O LYS A 26 17.108 11.545 4.271 1.00 0.00 O ATOM 367 CB LYS A 26 17.925 14.035 4.997 1.00 0.00 C ATOM 368 CG LYS A 26 17.914 15.502 5.391 1.00 0.00 C ATOM 369 CD LYS A 26 18.937 16.299 4.600 1.00 0.00 C ATOM 370 CE LYS A 26 20.029 16.856 5.502 1.00 0.00 C ATOM 371 NZ LYS A 26 19.848 18.311 5.758 1.00 0.00 N ATOM 0 H LYS A 26 17.955 13.488 8.053 1.00 0.00 H new ATOM 0 HA LYS A 26 16.420 13.508 6.440 1.00 0.00 H new ATOM 0 HB2 LYS A 26 18.948 13.737 4.767 1.00 0.00 H new ATOM 0 HB3 LYS A 26 17.343 13.908 4.084 1.00 0.00 H new ATOM 0 HG2 LYS A 26 16.920 15.917 5.224 1.00 0.00 H new ATOM 0 HG3 LYS A 26 18.124 15.595 6.457 1.00 0.00 H new ATOM 0 HD2 LYS A 26 19.384 15.663 3.836 1.00 0.00 H new ATOM 0 HD3 LYS A 26 18.439 17.118 4.081 1.00 0.00 H new ATOM 0 HE2 LYS A 26 20.027 16.318 6.450 1.00 0.00 H new ATOM 0 HE3 LYS A 26 21.002 16.687 5.041 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 20.612 18.652 6.376 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 19.875 18.828 4.856 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 18.930 18.471 6.221 1.00 0.00 H new ATOM 385 N VAL A 27 16.890 10.745 6.362 1.00 0.00 N ATOM 386 CA VAL A 27 16.629 9.377 5.929 1.00 0.00 C ATOM 387 C VAL A 27 15.742 8.644 6.929 1.00 0.00 C ATOM 388 O VAL A 27 15.520 9.118 8.044 1.00 0.00 O ATOM 389 CB VAL A 27 17.938 8.587 5.746 1.00 0.00 C ATOM 390 CG1 VAL A 27 18.690 9.078 4.518 1.00 0.00 C ATOM 391 CG2 VAL A 27 18.805 8.696 6.991 1.00 0.00 C ATOM 0 H VAL A 27 16.888 10.875 7.374 1.00 0.00 H new ATOM 0 HA VAL A 27 16.115 9.441 4.970 1.00 0.00 H new ATOM 0 HB VAL A 27 17.690 7.536 5.595 1.00 0.00 H new ATOM 0 HG11 VAL A 27 19.612 8.508 4.404 1.00 0.00 H new ATOM 0 HG12 VAL A 27 18.069 8.943 3.633 1.00 0.00 H new ATOM 0 HG13 VAL A 27 18.928 10.135 4.636 1.00 0.00 H new ATOM 0 HG21 VAL A 27 19.726 8.132 6.844 1.00 0.00 H new ATOM 0 HG22 VAL A 27 19.047 9.743 7.176 1.00 0.00 H new ATOM 0 HG23 VAL A 27 18.265 8.292 7.847 1.00 0.00 H new ATOM 401 N CYS A 28 15.237 7.483 6.524 1.00 0.00 N ATOM 402 CA CYS A 28 14.373 6.683 7.384 1.00 0.00 C ATOM 403 C CYS A 28 15.195 5.720 8.236 1.00 0.00 C ATOM 404 O CYS A 28 16.168 5.132 7.763 1.00 0.00 O ATOM 405 CB CYS A 28 13.363 5.901 6.541 1.00 0.00 C ATOM 406 SG CYS A 28 12.165 6.948 5.655 1.00 0.00 S ATOM 0 H CYS A 28 15.411 7.075 5.605 1.00 0.00 H new ATOM 0 HA CYS A 28 13.835 7.360 8.048 1.00 0.00 H new ATOM 0 HB2 CYS A 28 13.904 5.293 5.816 1.00 0.00 H new ATOM 0 HB3 CYS A 28 12.819 5.214 7.190 1.00 0.00 H new ATOM 411 N VAL A 29 14.797 5.565 9.494 1.00 0.00 N ATOM 412 CA VAL A 29 15.496 4.673 10.412 1.00 0.00 C ATOM 413 C VAL A 29 14.540 4.095 11.451 1.00 0.00 C ATOM 414 O VAL A 29 13.397 4.535 11.572 1.00 0.00 O ATOM 415 CB VAL A 29 16.645 5.400 11.136 1.00 0.00 C ATOM 416 CG1 VAL A 29 17.697 5.861 10.139 1.00 0.00 C ATOM 417 CG2 VAL A 29 16.109 6.575 11.940 1.00 0.00 C ATOM 0 H VAL A 29 13.994 6.045 9.901 1.00 0.00 H new ATOM 0 HA VAL A 29 15.910 3.863 9.812 1.00 0.00 H new ATOM 0 HB VAL A 29 17.116 4.701 11.827 1.00 0.00 H new ATOM 0 HG11 VAL A 29 18.501 6.372 10.669 1.00 0.00 H new ATOM 0 HG12 VAL A 29 18.102 4.997 9.612 1.00 0.00 H new ATOM 0 HG13 VAL A 29 17.243 6.544 9.421 1.00 0.00 H new ATOM 0 HG21 VAL A 29 16.934 7.077 12.445 1.00 0.00 H new ATOM 0 HG22 VAL A 29 15.612 7.277 11.271 1.00 0.00 H new ATOM 0 HG23 VAL A 29 15.396 6.214 12.681 1.00 0.00 H new ATOM 427 N LYS A 30 15.017 3.107 12.200 1.00 0.00 N ATOM 428 CA LYS A 30 14.207 2.469 13.231 1.00 0.00 C ATOM 429 C LYS A 30 13.939 3.430 14.385 1.00 0.00 C ATOM 430 O LYS A 30 14.865 4.009 14.951 1.00 0.00 O ATOM 431 CB LYS A 30 14.907 1.212 13.752 1.00 0.00 C ATOM 432 CG LYS A 30 13.952 0.174 14.317 1.00 0.00 C ATOM 433 CD LYS A 30 14.613 -1.189 14.430 1.00 0.00 C ATOM 434 CE LYS A 30 15.809 -1.152 15.369 1.00 0.00 C ATOM 435 NZ LYS A 30 17.094 -1.036 14.625 1.00 0.00 N ATOM 0 H LYS A 30 15.961 2.730 12.112 1.00 0.00 H new ATOM 0 HA LYS A 30 13.252 2.188 12.786 1.00 0.00 H new ATOM 0 HB2 LYS A 30 15.480 0.763 12.941 1.00 0.00 H new ATOM 0 HB3 LYS A 30 15.620 1.497 14.526 1.00 0.00 H new ATOM 0 HG2 LYS A 30 13.606 0.494 15.300 1.00 0.00 H new ATOM 0 HG3 LYS A 30 13.073 0.101 13.677 1.00 0.00 H new ATOM 0 HD2 LYS A 30 13.887 -1.918 14.792 1.00 0.00 H new ATOM 0 HD3 LYS A 30 14.934 -1.522 13.443 1.00 0.00 H new ATOM 0 HE2 LYS A 30 15.708 -0.309 16.053 1.00 0.00 H new ATOM 0 HE3 LYS A 30 15.822 -2.057 15.977 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 17.881 -1.316 15.245 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 17.071 -1.659 13.793 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 17.229 -0.052 14.317 1.00 0.00 H new ATOM 449 N GLY A 31 12.665 3.594 14.729 1.00 0.00 N ATOM 450 CA GLY A 31 12.298 4.484 15.814 1.00 0.00 C ATOM 451 C GLY A 31 11.230 3.894 16.713 1.00 0.00 C ATOM 452 O GLY A 31 10.137 4.447 16.834 1.00 0.00 O ATOM 0 H GLY A 31 11.881 3.126 14.275 1.00 0.00 H new ATOM 0 HA2 GLY A 31 13.183 4.712 16.408 1.00 0.00 H new ATOM 0 HA3 GLY A 31 11.940 5.427 15.401 1.00 0.00 H new TER 456 GLY A 31