USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 210 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+ -123:sc= 1.88 (180deg=-1.53!) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 ASN :FLIP amide:sc= -0.354 F(o=-4.1!,f=-0.35) USER MOD Single : A 13 THR OG1 : rot 40:sc= 0.309 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 11.133 -0.035 2.032 1.00 0.00 N ATOM 2 CA GLY A 1 11.798 -0.224 0.722 1.00 0.00 C ATOM 3 C GLY A 1 11.448 -1.559 0.108 1.00 0.00 C ATOM 4 O GLY A 1 12.329 -2.306 -0.307 1.00 0.00 O ATOM 0 H1 GLY A 1 10.560 0.832 2.008 1.00 0.00 H new ATOM 0 H2 GLY A 1 10.519 -0.851 2.230 1.00 0.00 H new ATOM 0 H3 GLY A 1 11.853 0.046 2.778 1.00 0.00 H new ATOM 0 HA2 GLY A 1 11.503 0.577 0.045 1.00 0.00 H new ATOM 0 HA3 GLY A 1 12.878 -0.153 0.848 1.00 0.00 H new ATOM 10 N CYS A 2 10.162 -1.870 0.063 1.00 0.00 N ATOM 11 CA CYS A 2 9.706 -3.135 -0.491 1.00 0.00 C ATOM 12 C CYS A 2 8.782 -2.904 -1.678 1.00 0.00 C ATOM 13 O CYS A 2 7.835 -3.657 -1.898 1.00 0.00 O ATOM 14 CB CYS A 2 8.969 -3.941 0.578 1.00 0.00 C ATOM 15 SG CYS A 2 9.867 -4.105 2.158 1.00 0.00 S ATOM 0 H CYS A 2 9.416 -1.264 0.403 1.00 0.00 H new ATOM 0 HA CYS A 2 10.580 -3.692 -0.829 1.00 0.00 H new ATOM 0 HB2 CYS A 2 8.005 -3.469 0.770 1.00 0.00 H new ATOM 0 HB3 CYS A 2 8.764 -4.937 0.186 1.00 0.00 H new ATOM 20 N ALA A 3 9.057 -1.858 -2.442 1.00 0.00 N ATOM 21 CA ALA A 3 8.243 -1.527 -3.608 1.00 0.00 C ATOM 22 C ALA A 3 8.601 -2.389 -4.805 1.00 0.00 C ATOM 23 O ALA A 3 8.867 -1.888 -5.897 1.00 0.00 O ATOM 24 CB ALA A 3 8.370 -0.065 -3.966 1.00 0.00 C ATOM 0 H ALA A 3 9.837 -1.222 -2.278 1.00 0.00 H new ATOM 0 HA ALA A 3 7.207 -1.732 -3.340 1.00 0.00 H new ATOM 0 HB1 ALA A 3 7.753 0.151 -4.838 1.00 0.00 H new ATOM 0 HB2 ALA A 3 8.038 0.545 -3.126 1.00 0.00 H new ATOM 0 HB3 ALA A 3 9.411 0.165 -4.193 1.00 0.00 H new ATOM 30 N GLY A 4 8.582 -3.683 -4.587 1.00 0.00 N ATOM 31 CA GLY A 4 8.878 -4.623 -5.645 1.00 0.00 C ATOM 32 C GLY A 4 7.787 -4.604 -6.688 1.00 0.00 C ATOM 33 O GLY A 4 8.054 -4.628 -7.892 1.00 0.00 O ATOM 0 H GLY A 4 8.365 -4.110 -3.687 1.00 0.00 H new ATOM 0 HA2 GLY A 4 9.834 -4.373 -6.105 1.00 0.00 H new ATOM 0 HA3 GLY A 4 8.976 -5.627 -5.231 1.00 0.00 H new ATOM 37 N LYS A 5 6.553 -4.533 -6.205 1.00 0.00 N ATOM 38 CA LYS A 5 5.370 -4.477 -7.049 1.00 0.00 C ATOM 39 C LYS A 5 4.295 -3.664 -6.344 1.00 0.00 C ATOM 40 O LYS A 5 4.177 -3.721 -5.119 1.00 0.00 O ATOM 41 CB LYS A 5 4.824 -5.884 -7.358 1.00 0.00 C ATOM 42 CG LYS A 5 5.751 -6.750 -8.200 1.00 0.00 C ATOM 43 CD LYS A 5 6.035 -6.111 -9.549 1.00 0.00 C ATOM 44 CE LYS A 5 7.147 -6.842 -10.285 1.00 0.00 C ATOM 45 NZ LYS A 5 7.635 -6.068 -11.458 1.00 0.00 N ATOM 0 H LYS A 5 6.345 -4.513 -5.207 1.00 0.00 H new ATOM 0 HA LYS A 5 5.648 -4.009 -7.994 1.00 0.00 H new ATOM 0 HB2 LYS A 5 4.623 -6.397 -6.417 1.00 0.00 H new ATOM 0 HB3 LYS A 5 3.870 -5.784 -7.876 1.00 0.00 H new ATOM 0 HG2 LYS A 5 6.688 -6.908 -7.666 1.00 0.00 H new ATOM 0 HG3 LYS A 5 5.300 -7.731 -8.348 1.00 0.00 H new ATOM 0 HD2 LYS A 5 5.129 -6.119 -10.155 1.00 0.00 H new ATOM 0 HD3 LYS A 5 6.315 -5.067 -9.407 1.00 0.00 H new ATOM 0 HE2 LYS A 5 7.975 -7.026 -9.601 1.00 0.00 H new ATOM 0 HE3 LYS A 5 6.785 -7.815 -10.617 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 8.392 -6.599 -11.934 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 6.850 -5.914 -12.123 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 8.004 -5.150 -11.139 1.00 0.00 H new ATOM 59 N ALA A 6 3.526 -2.905 -7.114 1.00 0.00 N ATOM 60 CA ALA A 6 2.459 -2.082 -6.559 1.00 0.00 C ATOM 61 C ALA A 6 1.476 -2.942 -5.769 1.00 0.00 C ATOM 62 O ALA A 6 0.929 -3.917 -6.287 1.00 0.00 O ATOM 63 CB ALA A 6 1.737 -1.331 -7.670 1.00 0.00 C ATOM 0 H ALA A 6 3.622 -2.842 -8.128 1.00 0.00 H new ATOM 0 HA ALA A 6 2.902 -1.354 -5.879 1.00 0.00 H new ATOM 0 HB1 ALA A 6 0.943 -0.721 -7.240 1.00 0.00 H new ATOM 0 HB2 ALA A 6 2.445 -0.689 -8.195 1.00 0.00 H new ATOM 0 HB3 ALA A 6 1.306 -2.045 -8.372 1.00 0.00 H new ATOM 69 N CYS A 7 1.267 -2.584 -4.514 1.00 0.00 N ATOM 70 CA CYS A 7 0.367 -3.324 -3.648 1.00 0.00 C ATOM 71 C CYS A 7 -1.047 -2.772 -3.755 1.00 0.00 C ATOM 72 O CYS A 7 -1.305 -1.621 -3.412 1.00 0.00 O ATOM 73 CB CYS A 7 0.861 -3.251 -2.202 1.00 0.00 C ATOM 74 SG CYS A 7 -0.100 -4.254 -1.026 1.00 0.00 S ATOM 0 H CYS A 7 1.712 -1.780 -4.070 1.00 0.00 H new ATOM 0 HA CYS A 7 0.352 -4.367 -3.964 1.00 0.00 H new ATOM 0 HB2 CYS A 7 1.902 -3.574 -2.170 1.00 0.00 H new ATOM 0 HB3 CYS A 7 0.840 -2.211 -1.876 1.00 0.00 H new ATOM 79 N ASN A 8 -1.960 -3.597 -4.246 1.00 0.00 N ATOM 80 CA ASN A 8 -3.348 -3.189 -4.412 1.00 0.00 C ATOM 81 C ASN A 8 -4.211 -3.768 -3.288 1.00 0.00 C ATOM 82 O ASN A 8 -5.406 -3.494 -3.211 1.00 0.00 O ATOM 83 CB ASN A 8 -3.861 -3.651 -5.782 1.00 0.00 C ATOM 84 CG ASN A 8 -5.156 -2.980 -6.225 1.00 0.00 C ATOM 85 OD1 ASN A 8 -5.619 -1.986 -5.484 1.00 0.00 O flip ATOM 86 ND2 ASN A 8 -5.731 -3.350 -7.244 1.00 0.00 N flip ATOM 0 H ASN A 8 -1.765 -4.555 -4.537 1.00 0.00 H new ATOM 0 HA ASN A 8 -3.410 -2.102 -4.361 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -3.091 -3.458 -6.529 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -4.015 -4.730 -5.754 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -5.349 -4.119 -7.794 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -6.591 -2.888 -7.541 1.00 0.00 H new ATOM 93 N LEU A 9 -3.580 -4.572 -2.421 1.00 0.00 N ATOM 94 CA LEU A 9 -4.251 -5.216 -1.277 1.00 0.00 C ATOM 95 C LEU A 9 -5.208 -6.328 -1.720 1.00 0.00 C ATOM 96 O LEU A 9 -5.229 -7.403 -1.123 1.00 0.00 O ATOM 97 CB LEU A 9 -5.005 -4.192 -0.406 1.00 0.00 C ATOM 98 CG LEU A 9 -4.141 -3.305 0.503 1.00 0.00 C ATOM 99 CD1 LEU A 9 -3.171 -4.150 1.314 1.00 0.00 C ATOM 100 CD2 LEU A 9 -3.396 -2.248 -0.302 1.00 0.00 C ATOM 0 H LEU A 9 -2.587 -4.796 -2.491 1.00 0.00 H new ATOM 0 HA LEU A 9 -3.461 -5.667 -0.677 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -5.586 -3.545 -1.064 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -5.716 -4.732 0.219 1.00 0.00 H new ATOM 0 HG LEU A 9 -4.806 -2.788 1.194 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -2.569 -3.502 1.951 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -3.730 -4.851 1.934 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -2.518 -4.703 0.639 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -2.794 -1.637 0.370 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -2.747 -2.735 -1.029 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -4.114 -1.615 -0.823 1.00 0.00 H new ATOM 112 N LEU A 10 -5.997 -6.050 -2.757 1.00 0.00 N ATOM 113 CA LEU A 10 -6.977 -6.995 -3.297 1.00 0.00 C ATOM 114 C LEU A 10 -6.368 -8.372 -3.563 1.00 0.00 C ATOM 115 O LEU A 10 -6.998 -9.397 -3.310 1.00 0.00 O ATOM 116 CB LEU A 10 -7.572 -6.436 -4.593 1.00 0.00 C ATOM 117 CG LEU A 10 -8.281 -5.085 -4.456 1.00 0.00 C ATOM 118 CD1 LEU A 10 -8.777 -4.604 -5.811 1.00 0.00 C ATOM 119 CD2 LEU A 10 -9.437 -5.182 -3.470 1.00 0.00 C ATOM 0 H LEU A 10 -5.975 -5.157 -3.250 1.00 0.00 H new ATOM 0 HA LEU A 10 -7.758 -7.121 -2.547 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -6.773 -6.336 -5.327 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -8.281 -7.162 -4.991 1.00 0.00 H new ATOM 0 HG LEU A 10 -7.563 -4.360 -4.073 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -9.278 -3.643 -5.695 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -7.931 -4.493 -6.489 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -9.478 -5.331 -6.221 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -9.927 -4.212 -3.387 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -10.155 -5.922 -3.823 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -9.058 -5.481 -2.493 1.00 0.00 H new ATOM 131 N GLY A 11 -5.145 -8.390 -4.074 1.00 0.00 N ATOM 132 CA GLY A 11 -4.484 -9.648 -4.360 1.00 0.00 C ATOM 133 C GLY A 11 -2.982 -9.496 -4.414 1.00 0.00 C ATOM 134 O GLY A 11 -2.325 -10.046 -5.295 1.00 0.00 O ATOM 0 H GLY A 11 -4.599 -7.557 -4.296 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -4.748 -10.379 -3.595 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -4.844 -10.039 -5.312 1.00 0.00 H new ATOM 138 N LEU A 12 -2.444 -8.741 -3.465 1.00 0.00 N ATOM 139 CA LEU A 12 -1.010 -8.497 -3.386 1.00 0.00 C ATOM 140 C LEU A 12 -0.714 -7.713 -2.117 1.00 0.00 C ATOM 141 O LEU A 12 -1.443 -6.779 -1.786 1.00 0.00 O ATOM 142 CB LEU A 12 -0.534 -7.719 -4.630 1.00 0.00 C ATOM 143 CG LEU A 12 0.979 -7.726 -4.913 1.00 0.00 C ATOM 144 CD1 LEU A 12 1.722 -6.746 -4.014 1.00 0.00 C ATOM 145 CD2 LEU A 12 1.546 -9.130 -4.749 1.00 0.00 C ATOM 0 H LEU A 12 -2.986 -8.283 -2.732 1.00 0.00 H new ATOM 0 HA LEU A 12 -0.474 -9.446 -3.357 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -1.045 -8.126 -5.502 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -0.856 -6.683 -4.527 1.00 0.00 H new ATOM 0 HG LEU A 12 1.123 -7.405 -5.945 1.00 0.00 H new ATOM 0 HD11 LEU A 12 2.787 -6.779 -4.242 1.00 0.00 H new ATOM 0 HD12 LEU A 12 1.345 -5.738 -4.185 1.00 0.00 H new ATOM 0 HD13 LEU A 12 1.566 -7.020 -2.970 1.00 0.00 H new ATOM 0 HD21 LEU A 12 2.617 -9.116 -4.953 1.00 0.00 H new ATOM 0 HD22 LEU A 12 1.375 -9.474 -3.729 1.00 0.00 H new ATOM 0 HD23 LEU A 12 1.052 -9.806 -5.448 1.00 0.00 H new ATOM 157 N THR A 13 0.344 -8.095 -1.417 1.00 0.00 N ATOM 158 CA THR A 13 0.737 -7.428 -0.189 1.00 0.00 C ATOM 159 C THR A 13 2.178 -7.804 0.156 1.00 0.00 C ATOM 160 O THR A 13 2.617 -8.921 -0.130 1.00 0.00 O ATOM 161 CB THR A 13 -0.215 -7.774 0.983 1.00 0.00 C ATOM 162 OG1 THR A 13 0.020 -6.894 2.090 1.00 0.00 O ATOM 163 CG2 THR A 13 -0.046 -9.220 1.435 1.00 0.00 C ATOM 0 H THR A 13 0.950 -8.871 -1.684 1.00 0.00 H new ATOM 0 HA THR A 13 0.671 -6.352 -0.347 1.00 0.00 H new ATOM 0 HB THR A 13 -1.236 -7.646 0.625 1.00 0.00 H new ATOM 0 HG1 THR A 13 0.186 -5.987 1.758 1.00 0.00 H new ATOM 0 HG21 THR A 13 -0.730 -9.426 2.258 1.00 0.00 H new ATOM 0 HG22 THR A 13 -0.267 -9.889 0.604 1.00 0.00 H new ATOM 0 HG23 THR A 13 0.980 -9.380 1.767 1.00 0.00 H new ATOM 171 N CYS A 14 2.913 -6.862 0.726 1.00 0.00 N ATOM 172 CA CYS A 14 4.310 -7.088 1.076 1.00 0.00 C ATOM 173 C CYS A 14 4.467 -7.491 2.539 1.00 0.00 C ATOM 174 O CYS A 14 3.527 -7.384 3.331 1.00 0.00 O ATOM 175 CB CYS A 14 5.129 -5.831 0.790 1.00 0.00 C ATOM 176 SG CYS A 14 5.015 -5.254 -0.936 1.00 0.00 S ATOM 0 H CYS A 14 2.566 -5.931 0.957 1.00 0.00 H new ATOM 0 HA CYS A 14 4.678 -7.911 0.463 1.00 0.00 H new ATOM 0 HB2 CYS A 14 4.795 -5.033 1.453 1.00 0.00 H new ATOM 0 HB3 CYS A 14 6.174 -6.028 1.029 1.00 0.00 H new ATOM 181 N ASP A 15 5.665 -7.966 2.876 1.00 0.00 N ATOM 182 CA ASP A 15 5.997 -8.410 4.227 1.00 0.00 C ATOM 183 C ASP A 15 5.770 -7.301 5.253 1.00 0.00 C ATOM 184 O ASP A 15 5.798 -6.110 4.921 1.00 0.00 O ATOM 185 CB ASP A 15 7.459 -8.866 4.295 1.00 0.00 C ATOM 186 CG ASP A 15 7.808 -9.896 3.237 1.00 0.00 C ATOM 187 OD1 ASP A 15 7.761 -9.552 2.034 1.00 0.00 O ATOM 188 OD2 ASP A 15 8.126 -11.044 3.609 1.00 0.00 O ATOM 0 H ASP A 15 6.437 -8.054 2.215 1.00 0.00 H new ATOM 0 HA ASP A 15 5.338 -9.245 4.466 1.00 0.00 H new ATOM 0 HB2 ASP A 15 8.110 -7.999 4.179 1.00 0.00 H new ATOM 0 HB3 ASP A 15 7.658 -9.285 5.282 1.00 0.00 H new ATOM 193 N ALA A 16 5.543 -7.706 6.500 1.00 0.00 N ATOM 194 CA ALA A 16 5.305 -6.766 7.590 1.00 0.00 C ATOM 195 C ALA A 16 6.461 -5.782 7.740 1.00 0.00 C ATOM 196 O ALA A 16 7.605 -6.172 7.971 1.00 0.00 O ATOM 197 CB ALA A 16 5.077 -7.518 8.893 1.00 0.00 C ATOM 0 H ALA A 16 5.519 -8.686 6.781 1.00 0.00 H new ATOM 0 HA ALA A 16 4.410 -6.193 7.349 1.00 0.00 H new ATOM 0 HB1 ALA A 16 4.901 -6.805 9.698 1.00 0.00 H new ATOM 0 HB2 ALA A 16 4.210 -8.171 8.790 1.00 0.00 H new ATOM 0 HB3 ALA A 16 5.957 -8.118 9.126 1.00 0.00 H new ATOM 203 N GLY A 17 6.143 -4.508 7.592 1.00 0.00 N ATOM 204 CA GLY A 17 7.136 -3.459 7.694 1.00 0.00 C ATOM 205 C GLY A 17 6.914 -2.419 6.623 1.00 0.00 C ATOM 206 O GLY A 17 6.690 -1.244 6.911 1.00 0.00 O ATOM 0 H GLY A 17 5.198 -4.176 7.400 1.00 0.00 H new ATOM 0 HA2 GLY A 17 7.083 -2.994 8.678 1.00 0.00 H new ATOM 0 HA3 GLY A 17 8.135 -3.884 7.596 1.00 0.00 H new ATOM 210 N CYS A 18 6.930 -2.869 5.380 1.00 0.00 N ATOM 211 CA CYS A 18 6.689 -1.996 4.245 1.00 0.00 C ATOM 212 C CYS A 18 5.200 -1.970 3.946 1.00 0.00 C ATOM 213 O CYS A 18 4.727 -2.644 3.030 1.00 0.00 O ATOM 214 CB CYS A 18 7.459 -2.470 3.018 1.00 0.00 C ATOM 215 SG CYS A 18 9.273 -2.479 3.222 1.00 0.00 S ATOM 0 H CYS A 18 7.109 -3.842 5.131 1.00 0.00 H new ATOM 0 HA CYS A 18 7.036 -0.992 4.492 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.129 -3.477 2.764 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.204 -1.829 2.174 1.00 0.00 H new ATOM 220 N PHE A 19 4.468 -1.216 4.752 1.00 0.00 N ATOM 221 CA PHE A 19 3.023 -1.114 4.615 1.00 0.00 C ATOM 222 C PHE A 19 2.613 -0.701 3.207 1.00 0.00 C ATOM 223 O PHE A 19 3.261 0.137 2.572 1.00 0.00 O ATOM 224 CB PHE A 19 2.439 -0.140 5.654 1.00 0.00 C ATOM 225 CG PHE A 19 2.928 1.285 5.543 1.00 0.00 C ATOM 226 CD1 PHE A 19 2.331 2.185 4.664 1.00 0.00 C ATOM 227 CD2 PHE A 19 3.971 1.730 6.339 1.00 0.00 C ATOM 228 CE1 PHE A 19 2.772 3.492 4.581 1.00 0.00 C ATOM 229 CE2 PHE A 19 4.413 3.037 6.262 1.00 0.00 C ATOM 230 CZ PHE A 19 3.816 3.918 5.382 1.00 0.00 C ATOM 0 H PHE A 19 4.856 -0.661 5.515 1.00 0.00 H new ATOM 0 HA PHE A 19 2.613 -2.107 4.800 1.00 0.00 H new ATOM 0 HB2 PHE A 19 1.353 -0.143 5.562 1.00 0.00 H new ATOM 0 HB3 PHE A 19 2.675 -0.512 6.651 1.00 0.00 H new ATOM 0 HD1 PHE A 19 1.513 1.857 4.039 1.00 0.00 H new ATOM 0 HD2 PHE A 19 4.445 1.047 7.028 1.00 0.00 H new ATOM 0 HE1 PHE A 19 2.303 4.179 3.892 1.00 0.00 H new ATOM 0 HE2 PHE A 19 5.226 3.370 6.890 1.00 0.00 H new ATOM 0 HZ PHE A 19 4.164 4.939 5.319 1.00 0.00 H new ATOM 240 N CYS A 20 1.530 -1.296 2.735 1.00 0.00 N ATOM 241 CA CYS A 20 1.000 -0.999 1.418 1.00 0.00 C ATOM 242 C CYS A 20 0.357 0.376 1.425 1.00 0.00 C ATOM 243 O CYS A 20 -0.831 0.511 1.704 1.00 0.00 O ATOM 244 CB CYS A 20 -0.034 -2.047 1.015 1.00 0.00 C ATOM 245 SG CYS A 20 0.646 -3.718 0.782 1.00 0.00 S ATOM 0 H CYS A 20 0.997 -1.995 3.252 1.00 0.00 H new ATOM 0 HA CYS A 20 1.817 -1.015 0.697 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -0.811 -2.087 1.779 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.514 -1.730 0.089 1.00 0.00 H new ATOM 250 N ARG A 21 1.150 1.396 1.145 1.00 0.00 N ATOM 251 CA ARG A 21 0.648 2.754 1.141 1.00 0.00 C ATOM 252 C ARG A 21 -0.232 3.002 -0.075 1.00 0.00 C ATOM 253 O ARG A 21 0.223 2.889 -1.216 1.00 0.00 O ATOM 254 CB ARG A 21 1.797 3.759 1.153 1.00 0.00 C ATOM 255 CG ARG A 21 1.319 5.192 1.268 1.00 0.00 C ATOM 256 CD ARG A 21 2.385 6.191 0.839 1.00 0.00 C ATOM 257 NE ARG A 21 1.798 7.489 0.482 1.00 0.00 N ATOM 258 CZ ARG A 21 1.108 7.714 -0.646 1.00 0.00 C ATOM 259 NH1 ARG A 21 1.079 6.797 -1.608 1.00 0.00 N ATOM 260 NH2 ARG A 21 0.483 8.874 -0.832 1.00 0.00 N ATOM 0 H ARG A 21 2.141 1.307 0.918 1.00 0.00 H new ATOM 0 HA ARG A 21 0.052 2.887 2.044 1.00 0.00 H new ATOM 0 HB2 ARG A 21 2.462 3.534 1.987 1.00 0.00 H new ATOM 0 HB3 ARG A 21 2.381 3.647 0.240 1.00 0.00 H new ATOM 0 HG2 ARG A 21 0.429 5.327 0.653 1.00 0.00 H new ATOM 0 HG3 ARG A 21 1.028 5.394 2.299 1.00 0.00 H new ATOM 0 HD2 ARG A 21 3.104 6.326 1.647 1.00 0.00 H new ATOM 0 HD3 ARG A 21 2.935 5.793 -0.014 1.00 0.00 H new ATOM 0 HE ARG A 21 1.923 8.266 1.131 1.00 0.00 H new ATOM 0 HH11 ARG A 21 1.583 5.918 -1.490 1.00 0.00 H new ATOM 0 HH12 ARG A 21 0.553 6.972 -2.464 1.00 0.00 H new ATOM 0 HH21 ARG A 21 0.527 9.598 -0.115 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -0.040 9.039 -1.692 1.00 0.00 H new ATOM 274 N PRO A 22 -1.495 3.369 0.160 1.00 0.00 N ATOM 275 CA PRO A 22 -2.448 3.667 -0.906 1.00 0.00 C ATOM 276 C PRO A 22 -2.082 4.961 -1.611 1.00 0.00 C ATOM 277 O PRO A 22 -1.381 5.797 -1.041 1.00 0.00 O ATOM 278 CB PRO A 22 -3.780 3.817 -0.179 1.00 0.00 C ATOM 279 CG PRO A 22 -3.418 4.190 1.219 1.00 0.00 C ATOM 280 CD PRO A 22 -2.085 3.547 1.497 1.00 0.00 C ATOM 0 HA PRO A 22 -2.469 2.894 -1.674 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -4.399 4.584 -0.644 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -4.350 2.888 -0.204 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -3.358 5.273 1.329 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -4.173 3.839 1.923 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -1.460 4.178 2.129 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -2.200 2.594 2.013 1.00 0.00 H new ATOM 288 N ASP A 23 -2.546 5.117 -2.843 1.00 0.00 N ATOM 289 CA ASP A 23 -2.253 6.315 -3.633 1.00 0.00 C ATOM 290 C ASP A 23 -2.617 7.575 -2.853 1.00 0.00 C ATOM 291 O ASP A 23 -1.775 8.454 -2.638 1.00 0.00 O ATOM 292 CB ASP A 23 -3.013 6.270 -4.962 1.00 0.00 C ATOM 293 CG ASP A 23 -2.720 7.465 -5.854 1.00 0.00 C ATOM 294 OD1 ASP A 23 -3.185 8.579 -5.535 1.00 0.00 O ATOM 295 OD2 ASP A 23 -2.021 7.284 -6.870 1.00 0.00 O ATOM 0 H ASP A 23 -3.128 4.430 -3.322 1.00 0.00 H new ATOM 0 HA ASP A 23 -1.184 6.340 -3.842 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -2.752 5.355 -5.493 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -4.083 6.227 -4.761 1.00 0.00 H new ATOM 300 N GLY A 24 -3.861 7.636 -2.404 1.00 0.00 N ATOM 301 CA GLY A 24 -4.314 8.768 -1.636 1.00 0.00 C ATOM 302 C GLY A 24 -5.503 8.423 -0.768 1.00 0.00 C ATOM 303 O GLY A 24 -5.573 7.328 -0.205 1.00 0.00 O ATOM 0 H GLY A 24 -4.566 6.916 -2.561 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -3.500 9.130 -1.008 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -4.581 9.581 -2.311 1.00 0.00 H new ATOM 307 N VAL A 25 -6.439 9.349 -0.656 1.00 0.00 N ATOM 308 CA VAL A 25 -7.628 9.136 0.151 1.00 0.00 C ATOM 309 C VAL A 25 -8.703 8.377 -0.620 1.00 0.00 C ATOM 310 O VAL A 25 -9.044 8.729 -1.747 1.00 0.00 O ATOM 311 CB VAL A 25 -8.208 10.466 0.684 1.00 0.00 C ATOM 312 CG1 VAL A 25 -7.281 11.073 1.725 1.00 0.00 C ATOM 313 CG2 VAL A 25 -8.454 11.453 -0.451 1.00 0.00 C ATOM 0 H VAL A 25 -6.398 10.259 -1.115 1.00 0.00 H new ATOM 0 HA VAL A 25 -7.317 8.531 1.002 1.00 0.00 H new ATOM 0 HB VAL A 25 -9.167 10.249 1.155 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -7.706 12.009 2.089 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -7.165 10.379 2.558 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -6.307 11.267 1.276 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -8.862 12.379 -0.046 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -7.514 11.663 -0.961 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -9.163 11.024 -1.159 1.00 0.00 H new ATOM 323 N GLY A 26 -9.229 7.337 0.011 1.00 0.00 N ATOM 324 CA GLY A 26 -10.270 6.527 -0.598 1.00 0.00 C ATOM 325 C GLY A 26 -9.799 5.762 -1.819 1.00 0.00 C ATOM 326 O GLY A 26 -10.562 5.555 -2.761 1.00 0.00 O ATOM 0 H GLY A 26 -8.951 7.035 0.945 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -10.649 5.821 0.140 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -11.103 7.171 -0.881 1.00 0.00 H new ATOM 330 N ILE A 27 -8.546 5.329 -1.803 1.00 0.00 N ATOM 331 CA ILE A 27 -7.993 4.574 -2.916 1.00 0.00 C ATOM 332 C ILE A 27 -7.370 3.284 -2.407 1.00 0.00 C ATOM 333 O ILE A 27 -6.658 3.279 -1.407 1.00 0.00 O ATOM 334 CB ILE A 27 -6.933 5.379 -3.696 1.00 0.00 C ATOM 335 CG1 ILE A 27 -7.468 6.775 -4.038 1.00 0.00 C ATOM 336 CG2 ILE A 27 -6.533 4.639 -4.967 1.00 0.00 C ATOM 337 CD1 ILE A 27 -6.474 7.660 -4.761 1.00 0.00 C ATOM 0 H ILE A 27 -7.896 5.488 -1.033 1.00 0.00 H new ATOM 0 HA ILE A 27 -8.814 4.353 -3.598 1.00 0.00 H new ATOM 0 HB ILE A 27 -6.050 5.490 -3.067 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -8.360 6.669 -4.656 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -7.775 7.270 -3.117 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -5.785 5.220 -5.506 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -6.118 3.666 -4.706 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -7.410 4.502 -5.599 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -6.931 8.628 -4.966 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -5.591 7.800 -4.138 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -6.184 7.190 -5.701 1.00 0.00 H new ATOM 349 N VAL A 28 -7.661 2.197 -3.097 1.00 0.00 N ATOM 350 CA VAL A 28 -7.150 0.882 -2.723 1.00 0.00 C ATOM 351 C VAL A 28 -5.808 0.600 -3.385 1.00 0.00 C ATOM 352 O VAL A 28 -4.979 -0.131 -2.849 1.00 0.00 O ATOM 353 CB VAL A 28 -8.146 -0.238 -3.092 1.00 0.00 C ATOM 354 CG1 VAL A 28 -9.401 -0.133 -2.241 1.00 0.00 C ATOM 355 CG2 VAL A 28 -8.498 -0.183 -4.572 1.00 0.00 C ATOM 0 H VAL A 28 -8.253 2.195 -3.927 1.00 0.00 H new ATOM 0 HA VAL A 28 -7.017 0.893 -1.641 1.00 0.00 H new ATOM 0 HB VAL A 28 -7.670 -1.198 -2.892 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -10.093 -0.930 -2.514 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -9.136 -0.227 -1.188 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -9.876 0.834 -2.410 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -9.201 -0.982 -4.809 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -8.952 0.781 -4.802 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -7.593 -0.309 -5.166 1.00 0.00 H new ATOM 365 N ALA A 29 -5.604 1.176 -4.561 1.00 0.00 N ATOM 366 CA ALA A 29 -4.365 0.986 -5.294 1.00 0.00 C ATOM 367 C ALA A 29 -3.237 1.757 -4.633 1.00 0.00 C ATOM 368 O ALA A 29 -3.416 2.909 -4.240 1.00 0.00 O ATOM 369 CB ALA A 29 -4.532 1.420 -6.742 1.00 0.00 C ATOM 0 H ALA A 29 -6.282 1.779 -5.027 1.00 0.00 H new ATOM 0 HA ALA A 29 -4.113 -0.074 -5.280 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -3.594 1.271 -7.277 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -5.316 0.826 -7.212 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -4.806 2.475 -6.777 1.00 0.00 H new ATOM 375 N GLY A 30 -2.086 1.122 -4.504 1.00 0.00 N ATOM 376 CA GLY A 30 -0.956 1.777 -3.887 1.00 0.00 C ATOM 377 C GLY A 30 0.335 1.028 -4.115 1.00 0.00 C ATOM 378 O GLY A 30 0.451 0.257 -5.067 1.00 0.00 O ATOM 0 H GLY A 30 -1.914 0.166 -4.815 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -0.863 2.787 -4.285 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -1.134 1.872 -2.816 1.00 0.00 H new ATOM 382 N VAL A 31 1.305 1.250 -3.245 1.00 0.00 N ATOM 383 CA VAL A 31 2.594 0.592 -3.354 1.00 0.00 C ATOM 384 C VAL A 31 3.244 0.463 -1.978 1.00 0.00 C ATOM 385 O VAL A 31 3.076 1.332 -1.121 1.00 0.00 O ATOM 386 CB VAL A 31 3.532 1.354 -4.325 1.00 0.00 C ATOM 387 CG1 VAL A 31 3.887 2.733 -3.784 1.00 0.00 C ATOM 388 CG2 VAL A 31 4.790 0.545 -4.615 1.00 0.00 C ATOM 0 H VAL A 31 1.223 1.885 -2.451 1.00 0.00 H new ATOM 0 HA VAL A 31 2.429 -0.406 -3.760 1.00 0.00 H new ATOM 0 HB VAL A 31 2.994 1.493 -5.263 1.00 0.00 H new ATOM 0 HG11 VAL A 31 4.546 3.242 -4.488 1.00 0.00 H new ATOM 0 HG12 VAL A 31 2.976 3.317 -3.652 1.00 0.00 H new ATOM 0 HG13 VAL A 31 4.393 2.628 -2.824 1.00 0.00 H new ATOM 0 HG21 VAL A 31 5.431 1.102 -5.299 1.00 0.00 H new ATOM 0 HG22 VAL A 31 5.326 0.360 -3.684 1.00 0.00 H new ATOM 0 HG23 VAL A 31 4.514 -0.406 -5.070 1.00 0.00 H new ATOM 398 N CYS A 32 3.976 -0.620 -1.768 1.00 0.00 N ATOM 399 CA CYS A 32 4.651 -0.846 -0.500 1.00 0.00 C ATOM 400 C CYS A 32 5.798 0.144 -0.344 1.00 0.00 C ATOM 401 O CYS A 32 6.557 0.370 -1.286 1.00 0.00 O ATOM 402 CB CYS A 32 5.183 -2.274 -0.431 1.00 0.00 C ATOM 403 SG CYS A 32 3.933 -3.544 -0.801 1.00 0.00 S ATOM 0 H CYS A 32 4.118 -1.356 -2.460 1.00 0.00 H new ATOM 0 HA CYS A 32 3.937 -0.700 0.311 1.00 0.00 H new ATOM 0 HB2 CYS A 32 6.011 -2.377 -1.133 1.00 0.00 H new ATOM 0 HB3 CYS A 32 5.586 -2.454 0.566 1.00 0.00 H new ATOM 408 N VAL A 33 5.914 0.736 0.835 1.00 0.00 N ATOM 409 CA VAL A 33 6.969 1.706 1.098 1.00 0.00 C ATOM 410 C VAL A 33 8.327 1.024 1.240 1.00 0.00 C ATOM 411 O VAL A 33 9.328 1.726 1.479 1.00 0.00 O ATOM 412 CB VAL A 33 6.675 2.532 2.365 1.00 0.00 C ATOM 413 CG1 VAL A 33 5.397 3.334 2.188 1.00 0.00 C ATOM 414 CG2 VAL A 33 6.583 1.633 3.592 1.00 0.00 C ATOM 415 OXT VAL A 33 8.392 -0.219 1.123 1.00 0.00 O ATOM 0 H VAL A 33 5.292 0.563 1.625 1.00 0.00 H new ATOM 0 HA VAL A 33 6.998 2.379 0.241 1.00 0.00 H new ATOM 0 HB VAL A 33 7.501 3.227 2.520 1.00 0.00 H new ATOM 0 HG11 VAL A 33 5.202 3.912 3.091 1.00 0.00 H new ATOM 0 HG12 VAL A 33 5.506 4.011 1.340 1.00 0.00 H new ATOM 0 HG13 VAL A 33 4.564 2.655 2.005 1.00 0.00 H new ATOM 0 HG21 VAL A 33 6.375 2.240 4.473 1.00 0.00 H new ATOM 0 HG22 VAL A 33 5.781 0.908 3.453 1.00 0.00 H new ATOM 0 HG23 VAL A 33 7.528 1.107 3.729 1.00 0.00 H new TER 425 VAL A 33