USER MOD reduce.3.24.130724 H: found=0, std=0, add=204, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 205 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 LYS NZ :NH3+ -152:sc= 0.736 (180deg=0.287) USER MOD Single : A 8 ASN : amide:sc= -0.551 X(o=-0.55,f=-1) USER MOD Single : A 13 THR OG1 : rot -61:sc= 0.593 USER MOD ----------------------------------------------------------------- ATOM 10 N CYS A 2 10.542 -0.912 -0.350 1.00 0.00 N ATOM 11 CA CYS A 2 10.209 -2.224 -0.879 1.00 0.00 C ATOM 12 C CYS A 2 9.174 -2.082 -1.983 1.00 0.00 C ATOM 13 O CYS A 2 8.226 -2.863 -2.081 1.00 0.00 O ATOM 14 CB CYS A 2 9.656 -3.110 0.234 1.00 0.00 C ATOM 15 SG CYS A 2 10.586 -3.020 1.804 1.00 0.00 S ATOM 0 HA CYS A 2 11.110 -2.684 -1.285 1.00 0.00 H new ATOM 0 HB2 CYS A 2 8.620 -2.830 0.423 1.00 0.00 H new ATOM 0 HB3 CYS A 2 9.649 -4.144 -0.111 1.00 0.00 H new ATOM 20 N ALA A 3 9.358 -1.060 -2.800 1.00 0.00 N ATOM 21 CA ALA A 3 8.450 -0.773 -3.901 1.00 0.00 C ATOM 22 C ALA A 3 8.632 -1.755 -5.048 1.00 0.00 C ATOM 23 O ALA A 3 9.223 -1.426 -6.079 1.00 0.00 O ATOM 24 CB ALA A 3 8.642 0.646 -4.392 1.00 0.00 C ATOM 0 H ALA A 3 10.137 -0.407 -2.721 1.00 0.00 H new ATOM 0 HA ALA A 3 7.433 -0.883 -3.525 1.00 0.00 H new ATOM 0 HB1 ALA A 3 7.955 0.842 -5.215 1.00 0.00 H new ATOM 0 HB2 ALA A 3 8.442 1.343 -3.578 1.00 0.00 H new ATOM 0 HB3 ALA A 3 9.668 0.776 -4.737 1.00 0.00 H new ATOM 30 N GLY A 4 8.121 -2.961 -4.854 1.00 0.00 N ATOM 31 CA GLY A 4 8.221 -3.999 -5.865 1.00 0.00 C ATOM 32 C GLY A 4 7.651 -3.551 -7.196 1.00 0.00 C ATOM 33 O GLY A 4 8.255 -3.776 -8.248 1.00 0.00 O ATOM 0 H GLY A 4 7.633 -3.244 -4.004 1.00 0.00 H new ATOM 0 HA2 GLY A 4 9.266 -4.280 -5.994 1.00 0.00 H new ATOM 0 HA3 GLY A 4 7.691 -4.889 -5.525 1.00 0.00 H new ATOM 37 N LYS A 5 6.496 -2.892 -7.147 1.00 0.00 N ATOM 38 CA LYS A 5 5.843 -2.379 -8.344 1.00 0.00 C ATOM 39 C LYS A 5 4.568 -1.631 -7.976 1.00 0.00 C ATOM 40 O LYS A 5 4.379 -0.485 -8.375 1.00 0.00 O ATOM 41 CB LYS A 5 5.520 -3.518 -9.322 1.00 0.00 C ATOM 42 CG LYS A 5 4.996 -3.045 -10.671 1.00 0.00 C ATOM 43 CD LYS A 5 5.975 -2.114 -11.386 1.00 0.00 C ATOM 44 CE LYS A 5 7.282 -2.811 -11.752 1.00 0.00 C ATOM 45 NZ LYS A 5 8.312 -2.691 -10.679 1.00 0.00 N ATOM 0 H LYS A 5 5.991 -2.701 -6.282 1.00 0.00 H new ATOM 0 HA LYS A 5 6.530 -1.688 -8.833 1.00 0.00 H new ATOM 0 HB2 LYS A 5 6.420 -4.113 -9.481 1.00 0.00 H new ATOM 0 HB3 LYS A 5 4.780 -4.176 -8.866 1.00 0.00 H new ATOM 0 HG2 LYS A 5 4.795 -3.910 -11.303 1.00 0.00 H new ATOM 0 HG3 LYS A 5 4.047 -2.528 -10.528 1.00 0.00 H new ATOM 0 HD2 LYS A 5 5.508 -1.726 -12.291 1.00 0.00 H new ATOM 0 HD3 LYS A 5 6.190 -1.258 -10.747 1.00 0.00 H new ATOM 0 HE2 LYS A 5 7.086 -3.865 -11.947 1.00 0.00 H new ATOM 0 HE3 LYS A 5 7.672 -2.383 -12.676 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 9.261 -2.730 -11.103 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 8.192 -1.785 -10.182 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 8.202 -3.474 -10.003 1.00 0.00 H new ATOM 59 N ALA A 6 3.705 -2.289 -7.212 1.00 0.00 N ATOM 60 CA ALA A 6 2.442 -1.706 -6.780 1.00 0.00 C ATOM 61 C ALA A 6 1.811 -2.588 -5.715 1.00 0.00 C ATOM 62 O ALA A 6 2.137 -3.771 -5.623 1.00 0.00 O ATOM 63 CB ALA A 6 1.490 -1.542 -7.959 1.00 0.00 C ATOM 0 H ALA A 6 3.861 -3.239 -6.875 1.00 0.00 H new ATOM 0 HA ALA A 6 2.637 -0.718 -6.362 1.00 0.00 H new ATOM 0 HB1 ALA A 6 0.554 -1.105 -7.612 1.00 0.00 H new ATOM 0 HB2 ALA A 6 1.942 -0.887 -8.704 1.00 0.00 H new ATOM 0 HB3 ALA A 6 1.292 -2.517 -8.405 1.00 0.00 H new ATOM 69 N CYS A 7 0.922 -2.022 -4.916 1.00 0.00 N ATOM 70 CA CYS A 7 0.260 -2.784 -3.868 1.00 0.00 C ATOM 71 C CYS A 7 -1.122 -2.222 -3.575 1.00 0.00 C ATOM 72 O CYS A 7 -1.290 -1.015 -3.423 1.00 0.00 O ATOM 73 CB CYS A 7 1.091 -2.788 -2.584 1.00 0.00 C ATOM 74 SG CYS A 7 0.354 -3.780 -1.241 1.00 0.00 S ATOM 0 H CYS A 7 0.642 -1.043 -4.971 1.00 0.00 H new ATOM 0 HA CYS A 7 0.157 -3.808 -4.227 1.00 0.00 H new ATOM 0 HB2 CYS A 7 2.086 -3.174 -2.806 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.217 -1.762 -2.239 1.00 0.00 H new ATOM 79 N ASN A 8 -2.101 -3.103 -3.470 1.00 0.00 N ATOM 80 CA ASN A 8 -3.461 -2.701 -3.161 1.00 0.00 C ATOM 81 C ASN A 8 -3.771 -3.068 -1.722 1.00 0.00 C ATOM 82 O ASN A 8 -3.378 -4.140 -1.261 1.00 0.00 O ATOM 83 CB ASN A 8 -4.461 -3.377 -4.106 1.00 0.00 C ATOM 84 CG ASN A 8 -4.479 -2.761 -5.493 1.00 0.00 C ATOM 85 OD1 ASN A 8 -3.445 -2.629 -6.143 1.00 0.00 O ATOM 86 ND2 ASN A 8 -5.661 -2.391 -5.962 1.00 0.00 N ATOM 0 H ASN A 8 -1.978 -4.108 -3.595 1.00 0.00 H new ATOM 0 HA ASN A 8 -3.551 -1.623 -3.295 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -4.215 -4.436 -4.188 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -5.460 -3.314 -3.674 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -5.735 -1.980 -6.893 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -6.498 -2.517 -5.392 1.00 0.00 H new ATOM 93 N LEU A 9 -4.472 -2.188 -1.014 1.00 0.00 N ATOM 94 CA LEU A 9 -4.825 -2.437 0.386 1.00 0.00 C ATOM 95 C LEU A 9 -5.732 -3.662 0.519 1.00 0.00 C ATOM 96 O LEU A 9 -5.963 -4.163 1.617 1.00 0.00 O ATOM 97 CB LEU A 9 -5.471 -1.191 1.019 1.00 0.00 C ATOM 98 CG LEU A 9 -6.634 -0.553 0.248 1.00 0.00 C ATOM 99 CD1 LEU A 9 -7.928 -1.328 0.450 1.00 0.00 C ATOM 100 CD2 LEU A 9 -6.813 0.895 0.677 1.00 0.00 C ATOM 0 H LEU A 9 -4.808 -1.298 -1.382 1.00 0.00 H new ATOM 0 HA LEU A 9 -3.906 -2.650 0.931 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -5.828 -1.460 2.013 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -4.696 -0.436 1.153 1.00 0.00 H new ATOM 0 HG LEU A 9 -6.391 -0.584 -0.814 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -8.731 -0.848 -0.110 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -7.799 -2.351 0.095 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -8.183 -1.341 1.510 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -7.641 1.339 0.124 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -7.028 0.934 1.745 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -5.899 1.451 0.470 1.00 0.00 H new ATOM 112 N LEU A 10 -6.221 -4.148 -0.615 1.00 0.00 N ATOM 113 CA LEU A 10 -7.078 -5.325 -0.661 1.00 0.00 C ATOM 114 C LEU A 10 -6.243 -6.606 -0.600 1.00 0.00 C ATOM 115 O LEU A 10 -6.546 -7.590 -1.274 1.00 0.00 O ATOM 116 CB LEU A 10 -7.907 -5.307 -1.947 1.00 0.00 C ATOM 117 CG LEU A 10 -8.894 -4.145 -2.075 1.00 0.00 C ATOM 118 CD1 LEU A 10 -9.561 -4.162 -3.442 1.00 0.00 C ATOM 119 CD2 LEU A 10 -9.943 -4.210 -0.973 1.00 0.00 C ATOM 0 H LEU A 10 -6.034 -3.736 -1.529 1.00 0.00 H new ATOM 0 HA LEU A 10 -7.743 -5.306 0.202 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -7.226 -5.279 -2.798 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -8.462 -6.242 -2.014 1.00 0.00 H new ATOM 0 HG LEU A 10 -8.341 -3.212 -1.970 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -10.260 -3.329 -3.516 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -8.802 -4.069 -4.218 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -10.100 -5.100 -3.572 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -10.636 -3.376 -1.081 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -10.491 -5.149 -1.048 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -9.453 -4.152 -0.001 1.00 0.00 H new ATOM 131 N GLY A 11 -5.189 -6.580 0.202 1.00 0.00 N ATOM 132 CA GLY A 11 -4.321 -7.729 0.336 1.00 0.00 C ATOM 133 C GLY A 11 -2.964 -7.339 0.881 1.00 0.00 C ATOM 134 O GLY A 11 -2.872 -6.504 1.780 1.00 0.00 O ATOM 0 H GLY A 11 -4.919 -5.775 0.767 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -4.784 -8.460 0.999 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -4.200 -8.210 -0.635 1.00 0.00 H new ATOM 138 N LEU A 12 -1.912 -7.930 0.331 1.00 0.00 N ATOM 139 CA LEU A 12 -0.554 -7.635 0.763 1.00 0.00 C ATOM 140 C LEU A 12 0.440 -8.210 -0.240 1.00 0.00 C ATOM 141 O LEU A 12 0.331 -9.367 -0.640 1.00 0.00 O ATOM 142 CB LEU A 12 -0.307 -8.215 2.169 1.00 0.00 C ATOM 143 CG LEU A 12 0.913 -7.671 2.934 1.00 0.00 C ATOM 144 CD1 LEU A 12 2.208 -8.303 2.441 1.00 0.00 C ATOM 145 CD2 LEU A 12 0.986 -6.154 2.821 1.00 0.00 C ATOM 0 H LEU A 12 -1.974 -8.619 -0.418 1.00 0.00 H new ATOM 0 HA LEU A 12 -0.417 -6.555 0.811 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -1.196 -8.035 2.773 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -0.198 -9.296 2.077 1.00 0.00 H new ATOM 0 HG LEU A 12 0.789 -7.938 3.983 1.00 0.00 H new ATOM 0 HD11 LEU A 12 3.049 -7.896 3.003 1.00 0.00 H new ATOM 0 HD12 LEU A 12 2.164 -9.383 2.585 1.00 0.00 H new ATOM 0 HD13 LEU A 12 2.340 -8.084 1.381 1.00 0.00 H new ATOM 0 HD21 LEU A 12 1.855 -5.790 3.369 1.00 0.00 H new ATOM 0 HD22 LEU A 12 1.073 -5.871 1.772 1.00 0.00 H new ATOM 0 HD23 LEU A 12 0.082 -5.714 3.241 1.00 0.00 H new ATOM 157 N THR A 13 1.402 -7.392 -0.639 1.00 0.00 N ATOM 158 CA THR A 13 2.421 -7.802 -1.592 1.00 0.00 C ATOM 159 C THR A 13 3.643 -6.891 -1.455 1.00 0.00 C ATOM 160 O THR A 13 4.192 -6.383 -2.434 1.00 0.00 O ATOM 161 CB THR A 13 1.874 -7.794 -3.046 1.00 0.00 C ATOM 162 OG1 THR A 13 2.902 -8.160 -3.975 1.00 0.00 O ATOM 163 CG2 THR A 13 1.305 -6.431 -3.421 1.00 0.00 C ATOM 0 H THR A 13 1.498 -6.430 -0.313 1.00 0.00 H new ATOM 0 HA THR A 13 2.717 -8.827 -1.370 1.00 0.00 H new ATOM 0 HB THR A 13 1.069 -8.527 -3.094 1.00 0.00 H new ATOM 0 HG1 THR A 13 3.633 -7.509 -3.927 1.00 0.00 H new ATOM 0 HG21 THR A 13 0.931 -6.462 -4.445 1.00 0.00 H new ATOM 0 HG22 THR A 13 0.489 -6.179 -2.744 1.00 0.00 H new ATOM 0 HG23 THR A 13 2.087 -5.676 -3.343 1.00 0.00 H new ATOM 171 N CYS A 14 4.056 -6.690 -0.211 1.00 0.00 N ATOM 172 CA CYS A 14 5.200 -5.847 0.096 1.00 0.00 C ATOM 173 C CYS A 14 6.183 -6.585 0.988 1.00 0.00 C ATOM 174 O CYS A 14 5.775 -7.366 1.853 1.00 0.00 O ATOM 175 CB CYS A 14 4.744 -4.573 0.809 1.00 0.00 C ATOM 176 SG CYS A 14 3.466 -3.629 -0.081 1.00 0.00 S ATOM 0 H CYS A 14 3.610 -7.104 0.608 1.00 0.00 H new ATOM 0 HA CYS A 14 5.688 -5.587 -0.843 1.00 0.00 H new ATOM 0 HB2 CYS A 14 4.361 -4.840 1.794 1.00 0.00 H new ATOM 0 HB3 CYS A 14 5.610 -3.930 0.967 1.00 0.00 H new ATOM 181 N ASP A 15 7.467 -6.332 0.775 1.00 0.00 N ATOM 182 CA ASP A 15 8.523 -6.960 1.560 1.00 0.00 C ATOM 183 C ASP A 15 8.350 -6.610 3.034 1.00 0.00 C ATOM 184 O ASP A 15 7.894 -5.511 3.369 1.00 0.00 O ATOM 185 CB ASP A 15 9.907 -6.509 1.078 1.00 0.00 C ATOM 186 CG ASP A 15 10.180 -6.860 -0.376 1.00 0.00 C ATOM 187 OD1 ASP A 15 9.320 -7.509 -1.009 1.00 0.00 O ATOM 188 OD2 ASP A 15 11.253 -6.478 -0.885 1.00 0.00 O ATOM 0 H ASP A 15 7.805 -5.690 0.058 1.00 0.00 H new ATOM 0 HA ASP A 15 8.450 -8.040 1.431 1.00 0.00 H new ATOM 0 HB2 ASP A 15 9.996 -5.430 1.207 1.00 0.00 H new ATOM 0 HB3 ASP A 15 10.671 -6.969 1.705 1.00 0.00 H new ATOM 193 N ALA A 16 8.694 -7.556 3.903 1.00 0.00 N ATOM 194 CA ALA A 16 8.563 -7.372 5.345 1.00 0.00 C ATOM 195 C ALA A 16 9.222 -6.078 5.811 1.00 0.00 C ATOM 196 O ALA A 16 10.409 -5.852 5.583 1.00 0.00 O ATOM 197 CB ALA A 16 9.157 -8.564 6.081 1.00 0.00 C ATOM 0 H ALA A 16 9.069 -8.465 3.631 1.00 0.00 H new ATOM 0 HA ALA A 16 7.500 -7.301 5.576 1.00 0.00 H new ATOM 0 HB1 ALA A 16 9.054 -8.416 7.156 1.00 0.00 H new ATOM 0 HB2 ALA A 16 8.630 -9.472 5.787 1.00 0.00 H new ATOM 0 HB3 ALA A 16 10.213 -8.659 5.827 1.00 0.00 H new ATOM 203 N GLY A 17 8.432 -5.231 6.458 1.00 0.00 N ATOM 204 CA GLY A 17 8.935 -3.963 6.942 1.00 0.00 C ATOM 205 C GLY A 17 8.243 -2.794 6.273 1.00 0.00 C ATOM 206 O GLY A 17 7.870 -1.822 6.927 1.00 0.00 O ATOM 0 H GLY A 17 7.446 -5.402 6.656 1.00 0.00 H new ATOM 0 HA2 GLY A 17 8.791 -3.902 8.021 1.00 0.00 H new ATOM 0 HA3 GLY A 17 10.008 -3.904 6.760 1.00 0.00 H new ATOM 210 N CYS A 18 8.060 -2.898 4.966 1.00 0.00 N ATOM 211 CA CYS A 18 7.402 -1.857 4.201 1.00 0.00 C ATOM 212 C CYS A 18 5.904 -2.116 4.133 1.00 0.00 C ATOM 213 O CYS A 18 5.456 -3.102 3.546 1.00 0.00 O ATOM 214 CB CYS A 18 7.994 -1.784 2.795 1.00 0.00 C ATOM 215 SG CYS A 18 9.781 -1.417 2.757 1.00 0.00 S ATOM 0 H CYS A 18 8.361 -3.700 4.412 1.00 0.00 H new ATOM 0 HA CYS A 18 7.565 -0.901 4.699 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.818 -2.733 2.289 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.465 -1.018 2.229 1.00 0.00 H new ATOM 220 N PHE A 19 5.139 -1.230 4.743 1.00 0.00 N ATOM 221 CA PHE A 19 3.688 -1.352 4.763 1.00 0.00 C ATOM 222 C PHE A 19 3.090 -1.023 3.400 1.00 0.00 C ATOM 223 O PHE A 19 3.607 -0.173 2.670 1.00 0.00 O ATOM 224 CB PHE A 19 3.076 -0.444 5.847 1.00 0.00 C ATOM 225 CG PHE A 19 3.313 1.035 5.646 1.00 0.00 C ATOM 226 CD1 PHE A 19 2.489 1.793 4.819 1.00 0.00 C ATOM 227 CD2 PHE A 19 4.362 1.668 6.294 1.00 0.00 C ATOM 228 CE1 PHE A 19 2.711 3.145 4.646 1.00 0.00 C ATOM 229 CE2 PHE A 19 4.588 3.020 6.123 1.00 0.00 C ATOM 230 CZ PHE A 19 3.762 3.760 5.299 1.00 0.00 C ATOM 0 H PHE A 19 5.498 -0.412 5.235 1.00 0.00 H new ATOM 0 HA PHE A 19 3.447 -2.388 5.001 1.00 0.00 H new ATOM 0 HB2 PHE A 19 2.002 -0.623 5.886 1.00 0.00 H new ATOM 0 HB3 PHE A 19 3.483 -0.734 6.816 1.00 0.00 H new ATOM 0 HD1 PHE A 19 1.666 1.318 4.306 1.00 0.00 H new ATOM 0 HD2 PHE A 19 5.011 1.097 6.941 1.00 0.00 H new ATOM 0 HE1 PHE A 19 2.064 3.721 4.001 1.00 0.00 H new ATOM 0 HE2 PHE A 19 5.411 3.499 6.634 1.00 0.00 H new ATOM 0 HZ PHE A 19 3.937 4.817 5.166 1.00 0.00 H new ATOM 240 N CYS A 20 1.991 -1.685 3.072 1.00 0.00 N ATOM 241 CA CYS A 20 1.306 -1.437 1.816 1.00 0.00 C ATOM 242 C CYS A 20 0.608 -0.090 1.916 1.00 0.00 C ATOM 243 O CYS A 20 -0.248 0.108 2.779 1.00 0.00 O ATOM 244 CB CYS A 20 0.293 -2.550 1.535 1.00 0.00 C ATOM 245 SG CYS A 20 -0.567 -2.404 -0.065 1.00 0.00 S ATOM 0 H CYS A 20 1.556 -2.397 3.659 1.00 0.00 H new ATOM 0 HA CYS A 20 2.021 -1.424 0.993 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.808 -3.510 1.570 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.450 -2.558 2.333 1.00 0.00 H new ATOM 250 N ARG A 21 0.997 0.850 1.072 1.00 0.00 N ATOM 251 CA ARG A 21 0.413 2.176 1.125 1.00 0.00 C ATOM 252 C ARG A 21 -0.411 2.484 -0.114 1.00 0.00 C ATOM 253 O ARG A 21 0.098 2.445 -1.235 1.00 0.00 O ATOM 254 CB ARG A 21 1.514 3.228 1.276 1.00 0.00 C ATOM 255 CG ARG A 21 0.983 4.632 1.501 1.00 0.00 C ATOM 256 CD ARG A 21 2.067 5.687 1.321 1.00 0.00 C ATOM 257 NE ARG A 21 1.516 7.046 1.245 1.00 0.00 N ATOM 258 CZ ARG A 21 0.886 7.545 0.171 1.00 0.00 C ATOM 259 NH1 ARG A 21 0.827 6.850 -0.958 1.00 0.00 N ATOM 260 NH2 ARG A 21 0.341 8.756 0.216 1.00 0.00 N ATOM 0 H ARG A 21 1.706 0.721 0.350 1.00 0.00 H new ATOM 0 HA ARG A 21 -0.252 2.204 1.988 1.00 0.00 H new ATOM 0 HB2 ARG A 21 2.156 2.953 2.112 1.00 0.00 H new ATOM 0 HB3 ARG A 21 2.136 3.222 0.381 1.00 0.00 H new ATOM 0 HG2 ARG A 21 0.168 4.827 0.804 1.00 0.00 H new ATOM 0 HG3 ARG A 21 0.568 4.706 2.506 1.00 0.00 H new ATOM 0 HD2 ARG A 21 2.769 5.628 2.152 1.00 0.00 H new ATOM 0 HD3 ARG A 21 2.630 5.474 0.412 1.00 0.00 H new ATOM 0 HE ARG A 21 1.619 7.649 2.061 1.00 0.00 H new ATOM 0 HH11 ARG A 21 1.263 5.929 -1.013 1.00 0.00 H new ATOM 0 HH12 ARG A 21 0.346 7.236 -1.770 1.00 0.00 H new ATOM 0 HH21 ARG A 21 0.401 9.311 1.070 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -0.137 9.131 -0.603 1.00 0.00 H new ATOM 274 N PRO A 22 -1.687 2.842 0.080 1.00 0.00 N ATOM 275 CA PRO A 22 -2.576 3.214 -1.017 1.00 0.00 C ATOM 276 C PRO A 22 -2.115 4.522 -1.638 1.00 0.00 C ATOM 277 O PRO A 22 -1.355 5.262 -1.015 1.00 0.00 O ATOM 278 CB PRO A 22 -3.940 3.387 -0.350 1.00 0.00 C ATOM 279 CG PRO A 22 -3.639 3.662 1.084 1.00 0.00 C ATOM 280 CD PRO A 22 -2.346 2.956 1.393 1.00 0.00 C ATOM 0 HA PRO A 22 -2.596 2.475 -1.818 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -4.498 4.208 -0.800 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -4.549 2.490 -0.460 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -3.548 4.733 1.263 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -4.442 3.299 1.725 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -1.738 3.524 2.098 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -2.521 1.977 1.839 1.00 0.00 H new ATOM 288 N ASP A 23 -2.549 4.797 -2.857 1.00 0.00 N ATOM 289 CA ASP A 23 -2.145 6.022 -3.547 1.00 0.00 C ATOM 290 C ASP A 23 -2.485 7.255 -2.718 1.00 0.00 C ATOM 291 O ASP A 23 -1.608 8.063 -2.390 1.00 0.00 O ATOM 292 CB ASP A 23 -2.814 6.116 -4.917 1.00 0.00 C ATOM 293 CG ASP A 23 -2.393 7.362 -5.672 1.00 0.00 C ATOM 294 OD1 ASP A 23 -1.184 7.509 -5.946 1.00 0.00 O ATOM 295 OD2 ASP A 23 -3.271 8.192 -5.985 1.00 0.00 O ATOM 0 H ASP A 23 -3.177 4.196 -3.391 1.00 0.00 H new ATOM 0 HA ASP A 23 -1.064 5.984 -3.684 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -2.561 5.234 -5.505 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -3.897 6.117 -4.792 1.00 0.00 H new ATOM 300 N GLY A 24 -3.752 7.380 -2.353 1.00 0.00 N ATOM 301 CA GLY A 24 -4.176 8.502 -1.555 1.00 0.00 C ATOM 302 C GLY A 24 -5.451 8.221 -0.789 1.00 0.00 C ATOM 303 O GLY A 24 -5.650 7.116 -0.283 1.00 0.00 O ATOM 0 H GLY A 24 -4.492 6.722 -2.597 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -3.385 8.764 -0.853 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -4.328 9.367 -2.201 1.00 0.00 H new ATOM 307 N VAL A 25 -6.312 9.220 -0.703 1.00 0.00 N ATOM 308 CA VAL A 25 -7.571 9.087 0.009 1.00 0.00 C ATOM 309 C VAL A 25 -8.651 8.466 -0.869 1.00 0.00 C ATOM 310 O VAL A 25 -8.855 8.875 -2.011 1.00 0.00 O ATOM 311 CB VAL A 25 -8.063 10.446 0.558 1.00 0.00 C ATOM 312 CG1 VAL A 25 -7.152 10.930 1.676 1.00 0.00 C ATOM 313 CG2 VAL A 25 -8.142 11.488 -0.550 1.00 0.00 C ATOM 0 H VAL A 25 -6.160 10.138 -1.121 1.00 0.00 H new ATOM 0 HA VAL A 25 -7.382 8.421 0.851 1.00 0.00 H new ATOM 0 HB VAL A 25 -9.066 10.303 0.961 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -7.513 11.888 2.051 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -7.151 10.201 2.486 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -6.138 11.049 1.294 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -8.491 12.434 -0.136 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -7.154 11.627 -0.990 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -8.837 11.150 -1.318 1.00 0.00 H new ATOM 323 N GLY A 26 -9.339 7.479 -0.314 1.00 0.00 N ATOM 324 CA GLY A 26 -10.405 6.800 -1.029 1.00 0.00 C ATOM 325 C GLY A 26 -9.910 5.999 -2.217 1.00 0.00 C ATOM 326 O GLY A 26 -10.629 5.828 -3.200 1.00 0.00 O ATOM 0 H GLY A 26 -9.176 7.131 0.631 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -10.928 6.134 -0.342 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -11.131 7.537 -1.373 1.00 0.00 H new ATOM 330 N ILE A 27 -8.688 5.493 -2.126 1.00 0.00 N ATOM 331 CA ILE A 27 -8.117 4.698 -3.200 1.00 0.00 C ATOM 332 C ILE A 27 -7.594 3.382 -2.649 1.00 0.00 C ATOM 333 O ILE A 27 -6.944 3.349 -1.606 1.00 0.00 O ATOM 334 CB ILE A 27 -6.973 5.438 -3.924 1.00 0.00 C ATOM 335 CG1 ILE A 27 -7.400 6.867 -4.275 1.00 0.00 C ATOM 336 CG2 ILE A 27 -6.565 4.680 -5.183 1.00 0.00 C ATOM 337 CD1 ILE A 27 -6.312 7.693 -4.927 1.00 0.00 C ATOM 0 H ILE A 27 -8.075 5.619 -1.320 1.00 0.00 H new ATOM 0 HA ILE A 27 -8.910 4.514 -3.924 1.00 0.00 H new ATOM 0 HB ILE A 27 -6.113 5.488 -3.256 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -8.259 6.824 -4.944 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -7.729 7.371 -3.366 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -5.757 5.214 -5.683 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -6.226 3.680 -4.912 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -7.420 4.604 -5.855 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -6.693 8.691 -5.144 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -5.459 7.769 -4.252 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -5.999 7.215 -5.855 1.00 0.00 H new ATOM 349 N VAL A 28 -7.898 2.304 -3.346 1.00 0.00 N ATOM 350 CA VAL A 28 -7.479 0.973 -2.928 1.00 0.00 C ATOM 351 C VAL A 28 -6.113 0.612 -3.500 1.00 0.00 C ATOM 352 O VAL A 28 -5.345 -0.124 -2.883 1.00 0.00 O ATOM 353 CB VAL A 28 -8.509 -0.101 -3.340 1.00 0.00 C ATOM 354 CG1 VAL A 28 -9.826 0.118 -2.614 1.00 0.00 C ATOM 355 CG2 VAL A 28 -8.724 -0.096 -4.848 1.00 0.00 C ATOM 0 H VAL A 28 -8.438 2.321 -4.211 1.00 0.00 H new ATOM 0 HA VAL A 28 -7.410 0.995 -1.840 1.00 0.00 H new ATOM 0 HB VAL A 28 -8.115 -1.077 -3.056 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -10.540 -0.648 -2.917 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -9.663 0.057 -1.538 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -10.221 1.102 -2.866 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -9.454 -0.861 -5.114 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -9.093 0.881 -5.160 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -7.780 -0.305 -5.351 1.00 0.00 H new ATOM 365 N ALA A 29 -5.822 1.133 -4.683 1.00 0.00 N ATOM 366 CA ALA A 29 -4.553 0.874 -5.345 1.00 0.00 C ATOM 367 C ALA A 29 -3.470 1.784 -4.791 1.00 0.00 C ATOM 368 O ALA A 29 -3.750 2.912 -4.389 1.00 0.00 O ATOM 369 CB ALA A 29 -4.692 1.063 -6.848 1.00 0.00 C ATOM 0 H ALA A 29 -6.452 1.741 -5.206 1.00 0.00 H new ATOM 0 HA ALA A 29 -4.265 -0.159 -5.152 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -3.734 0.866 -7.330 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -5.441 0.372 -7.234 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -5.000 2.087 -7.059 1.00 0.00 H new ATOM 375 N GLY A 30 -2.243 1.293 -4.766 1.00 0.00 N ATOM 376 CA GLY A 30 -1.139 2.077 -4.260 1.00 0.00 C ATOM 377 C GLY A 30 0.196 1.431 -4.556 1.00 0.00 C ATOM 378 O GLY A 30 0.333 0.701 -5.539 1.00 0.00 O ATOM 0 H GLY A 30 -1.991 0.359 -5.089 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -1.167 3.072 -4.704 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -1.249 2.206 -3.183 1.00 0.00 H new ATOM 382 N VAL A 31 1.179 1.685 -3.708 1.00 0.00 N ATOM 383 CA VAL A 31 2.505 1.119 -3.888 1.00 0.00 C ATOM 384 C VAL A 31 3.215 0.964 -2.543 1.00 0.00 C ATOM 385 O VAL A 31 3.044 1.788 -1.643 1.00 0.00 O ATOM 386 CB VAL A 31 3.362 1.986 -4.846 1.00 0.00 C ATOM 387 CG1 VAL A 31 3.598 3.375 -4.271 1.00 0.00 C ATOM 388 CG2 VAL A 31 4.683 1.302 -5.170 1.00 0.00 C ATOM 0 H VAL A 31 1.083 2.281 -2.886 1.00 0.00 H new ATOM 0 HA VAL A 31 2.383 0.133 -4.337 1.00 0.00 H new ATOM 0 HB VAL A 31 2.804 2.100 -5.775 1.00 0.00 H new ATOM 0 HG11 VAL A 31 4.202 3.959 -4.966 1.00 0.00 H new ATOM 0 HG12 VAL A 31 2.640 3.872 -4.116 1.00 0.00 H new ATOM 0 HG13 VAL A 31 4.121 3.290 -3.318 1.00 0.00 H new ATOM 0 HG21 VAL A 31 5.264 1.932 -5.844 1.00 0.00 H new ATOM 0 HG22 VAL A 31 5.245 1.141 -4.250 1.00 0.00 H new ATOM 0 HG23 VAL A 31 4.488 0.342 -5.649 1.00 0.00 H new ATOM 398 N CYS A 32 4.002 -0.095 -2.416 1.00 0.00 N ATOM 399 CA CYS A 32 4.745 -0.357 -1.191 1.00 0.00 C ATOM 400 C CYS A 32 5.778 0.737 -0.953 1.00 0.00 C ATOM 401 O CYS A 32 6.462 1.162 -1.886 1.00 0.00 O ATOM 402 CB CYS A 32 5.457 -1.703 -1.286 1.00 0.00 C ATOM 403 SG CYS A 32 4.383 -3.077 -1.803 1.00 0.00 S ATOM 0 H CYS A 32 4.143 -0.790 -3.150 1.00 0.00 H new ATOM 0 HA CYS A 32 4.039 -0.375 -0.360 1.00 0.00 H new ATOM 0 HB2 CYS A 32 6.283 -1.616 -1.992 1.00 0.00 H new ATOM 0 HB3 CYS A 32 5.892 -1.941 -0.315 1.00 0.00 H new ATOM 408 N VAL A 33 5.889 1.185 0.288 1.00 0.00 N ATOM 409 CA VAL A 33 6.845 2.225 0.640 1.00 0.00 C ATOM 410 C VAL A 33 8.259 1.662 0.726 1.00 0.00 C ATOM 411 O VAL A 33 8.436 0.440 0.532 1.00 0.00 O ATOM 412 CB VAL A 33 6.486 2.899 1.979 1.00 0.00 C ATOM 413 CG1 VAL A 33 5.169 3.647 1.863 1.00 0.00 C ATOM 414 CG2 VAL A 33 6.425 1.871 3.099 1.00 0.00 C ATOM 415 OXT VAL A 33 9.195 2.438 1.002 1.00 0.00 O ATOM 0 H VAL A 33 5.329 0.845 1.069 1.00 0.00 H new ATOM 0 HA VAL A 33 6.801 2.973 -0.151 1.00 0.00 H new ATOM 0 HB VAL A 33 7.268 3.619 2.221 1.00 0.00 H new ATOM 0 HG11 VAL A 33 4.932 4.116 2.818 1.00 0.00 H new ATOM 0 HG12 VAL A 33 5.253 4.414 1.093 1.00 0.00 H new ATOM 0 HG13 VAL A 33 4.376 2.949 1.595 1.00 0.00 H new ATOM 0 HG21 VAL A 33 6.170 2.368 4.035 1.00 0.00 H new ATOM 0 HG22 VAL A 33 5.666 1.124 2.866 1.00 0.00 H new ATOM 0 HG23 VAL A 33 7.395 1.384 3.199 1.00 0.00 H new