USER MOD reduce.3.24.130724 H: found=0, std=0, add=215, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 215 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 NoAdj-H: A 1 CYS H1 : A 1 CYS N : A 31 SER C :(NH2R) USER MOD NoAdj-H: A 1 CYS H2 : A 1 CYS N : A 31 SER C :(NH2R) USER MOD Set 1.1: A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 1 CYS N :NH3+ -176:sc= 0.0506 (180deg=0.0487) USER MOD Single : A 4 SER OG : rot 37:sc= 0.0579 USER MOD Single : A 7 MET CE :methyl 158:sc= -0.142 (180deg=-0.705) USER MOD Single : A 9 SER OG : rot -58:sc= 0.322 USER MOD Single : A 13 THR OG1 : rot -34:sc= 0.758 USER MOD Single : A 19 SER OG : rot 180:sc= -0.033 USER MOD Single : A 22 ASN : amide:sc= -1.26 K(o=-1.3,f=0.36) USER MOD Single : A 23 LYS NZ :NH3+ 155:sc= 0.555 (180deg=-0.949) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= -0.178 X(o=-0.18,f=-0.2) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 3.480 2.581 -4.433 1.00 0.00 N ATOM 2 CA CYS A 1 4.041 1.234 -4.443 1.00 0.00 C ATOM 3 C CYS A 1 3.385 0.383 -5.521 1.00 0.00 C ATOM 4 O CYS A 1 3.644 -0.814 -5.621 1.00 0.00 O ATOM 5 CB CYS A 1 3.863 0.577 -3.072 1.00 0.00 C ATOM 6 SG CYS A 1 4.793 1.397 -1.741 1.00 0.00 S ATOM 0 H3 CYS A 1 3.988 3.163 -3.737 1.00 0.00 H new ATOM 0 HA CYS A 1 5.106 1.309 -4.665 1.00 0.00 H new ATOM 0 HB2 CYS A 1 2.804 0.575 -2.815 1.00 0.00 H new ATOM 0 HB3 CYS A 1 4.178 -0.465 -3.135 1.00 0.00 H new ATOM 11 N GLY A 2 2.536 1.014 -6.326 1.00 0.00 N ATOM 12 CA GLY A 2 1.854 0.307 -7.397 1.00 0.00 C ATOM 13 C GLY A 2 0.928 -0.778 -6.876 1.00 0.00 C ATOM 14 O GLY A 2 0.819 -1.848 -7.466 1.00 0.00 O ATOM 0 H GLY A 2 2.307 2.005 -6.256 1.00 0.00 H new ATOM 0 HA2 GLY A 2 1.279 1.018 -7.990 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.593 -0.139 -8.063 1.00 0.00 H new ATOM 18 N GLU A 3 0.261 -0.483 -5.773 1.00 0.00 N ATOM 19 CA GLU A 3 -0.664 -1.417 -5.153 1.00 0.00 C ATOM 20 C GLU A 3 -1.765 -0.633 -4.454 1.00 0.00 C ATOM 21 O GLU A 3 -1.541 0.497 -4.009 1.00 0.00 O ATOM 22 CB GLU A 3 0.076 -2.322 -4.160 1.00 0.00 C ATOM 23 CG GLU A 3 -0.815 -3.344 -3.473 1.00 0.00 C ATOM 24 CD GLU A 3 -0.039 -4.307 -2.600 1.00 0.00 C ATOM 25 OE1 GLU A 3 0.781 -3.847 -1.779 1.00 0.00 O ATOM 26 OE2 GLU A 3 -0.263 -5.524 -2.712 1.00 0.00 O ATOM 0 H GLU A 3 0.345 0.408 -5.283 1.00 0.00 H new ATOM 0 HA GLU A 3 -1.108 -2.055 -5.917 1.00 0.00 H new ATOM 0 HB2 GLU A 3 0.874 -2.846 -4.687 1.00 0.00 H new ATOM 0 HB3 GLU A 3 0.550 -1.700 -3.401 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -1.554 -2.824 -2.864 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -1.364 -3.907 -4.228 1.00 0.00 H new ATOM 33 N SER A 4 -2.954 -1.207 -4.376 1.00 0.00 N ATOM 34 CA SER A 4 -4.071 -0.529 -3.748 1.00 0.00 C ATOM 35 C SER A 4 -4.784 -1.424 -2.741 1.00 0.00 C ATOM 36 O SER A 4 -5.149 -2.559 -3.047 1.00 0.00 O ATOM 37 CB SER A 4 -5.055 -0.055 -4.818 1.00 0.00 C ATOM 38 OG SER A 4 -5.432 -1.122 -5.670 1.00 0.00 O ATOM 0 H SER A 4 -3.168 -2.136 -4.738 1.00 0.00 H new ATOM 0 HA SER A 4 -3.678 0.330 -3.203 1.00 0.00 H new ATOM 0 HB2 SER A 4 -5.941 0.365 -4.342 1.00 0.00 H new ATOM 0 HB3 SER A 4 -4.601 0.742 -5.407 1.00 0.00 H new ATOM 0 HG SER A 4 -5.507 -1.947 -5.147 1.00 0.00 H new ATOM 44 N CYS A 5 -5.009 -0.882 -1.556 1.00 0.00 N ATOM 45 CA CYS A 5 -5.708 -1.584 -0.491 1.00 0.00 C ATOM 46 C CYS A 5 -7.199 -1.262 -0.553 1.00 0.00 C ATOM 47 O CYS A 5 -7.877 -1.167 0.467 1.00 0.00 O ATOM 48 CB CYS A 5 -5.124 -1.179 0.867 1.00 0.00 C ATOM 49 SG CYS A 5 -4.608 0.567 0.954 1.00 0.00 S ATOM 0 H CYS A 5 -4.711 0.060 -1.304 1.00 0.00 H new ATOM 0 HA CYS A 5 -5.579 -2.659 -0.618 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -5.866 -1.368 1.642 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.265 -1.813 1.087 1.00 0.00 H new ATOM 54 N ALA A 6 -7.689 -1.083 -1.775 1.00 0.00 N ATOM 55 CA ALA A 6 -9.091 -0.755 -2.018 1.00 0.00 C ATOM 56 C ALA A 6 -10.013 -1.909 -1.649 1.00 0.00 C ATOM 57 O ALA A 6 -11.158 -1.705 -1.255 1.00 0.00 O ATOM 58 CB ALA A 6 -9.292 -0.365 -3.474 1.00 0.00 C ATOM 0 H ALA A 6 -7.128 -1.161 -2.623 1.00 0.00 H new ATOM 0 HA ALA A 6 -9.350 0.090 -1.380 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -10.341 -0.122 -3.644 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -8.676 0.504 -3.706 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -9.003 -1.197 -4.117 1.00 0.00 H new ATOM 64 N MET A 7 -9.505 -3.120 -1.792 1.00 0.00 N ATOM 65 CA MET A 7 -10.279 -4.316 -1.483 1.00 0.00 C ATOM 66 C MET A 7 -10.115 -4.677 -0.019 1.00 0.00 C ATOM 67 O MET A 7 -11.085 -4.834 0.718 1.00 0.00 O ATOM 68 CB MET A 7 -9.805 -5.485 -2.343 1.00 0.00 C ATOM 69 CG MET A 7 -10.727 -6.694 -2.293 1.00 0.00 C ATOM 70 SD MET A 7 -10.111 -8.083 -3.264 1.00 0.00 S ATOM 71 CE MET A 7 -8.583 -8.453 -2.405 1.00 0.00 C ATOM 0 H MET A 7 -8.557 -3.305 -2.121 1.00 0.00 H new ATOM 0 HA MET A 7 -11.329 -4.113 -1.693 1.00 0.00 H new ATOM 0 HB2 MET A 7 -9.714 -5.151 -3.377 1.00 0.00 H new ATOM 0 HB3 MET A 7 -8.809 -5.785 -2.016 1.00 0.00 H new ATOM 0 HG2 MET A 7 -10.851 -7.008 -1.257 1.00 0.00 H new ATOM 0 HG3 MET A 7 -11.713 -6.409 -2.660 1.00 0.00 H new ATOM 0 HE1 MET A 7 -8.289 -9.482 -2.613 1.00 0.00 H new ATOM 0 HE2 MET A 7 -7.800 -7.776 -2.747 1.00 0.00 H new ATOM 0 HE3 MET A 7 -8.729 -8.327 -1.332 1.00 0.00 H new ATOM 81 N ILE A 8 -8.868 -4.796 0.383 1.00 0.00 N ATOM 82 CA ILE A 8 -8.526 -5.125 1.756 1.00 0.00 C ATOM 83 C ILE A 8 -7.466 -4.165 2.265 1.00 0.00 C ATOM 84 O ILE A 8 -6.563 -3.788 1.520 1.00 0.00 O ATOM 85 CB ILE A 8 -8.009 -6.577 1.898 1.00 0.00 C ATOM 86 CG1 ILE A 8 -6.855 -6.840 0.922 1.00 0.00 C ATOM 87 CG2 ILE A 8 -9.143 -7.570 1.674 1.00 0.00 C ATOM 88 CD1 ILE A 8 -6.215 -8.203 1.086 1.00 0.00 C ATOM 0 H ILE A 8 -8.062 -4.668 -0.229 1.00 0.00 H new ATOM 0 HA ILE A 8 -9.437 -5.034 2.348 1.00 0.00 H new ATOM 0 HB ILE A 8 -7.631 -6.710 2.912 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -7.225 -6.743 -0.099 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -6.093 -6.072 1.059 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -8.763 -8.586 1.777 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -9.927 -7.399 2.412 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -9.552 -7.436 0.672 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -5.408 -8.316 0.362 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -5.813 -8.297 2.095 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -6.963 -8.978 0.919 1.00 0.00 H new ATOM 100 N SER A 9 -7.583 -3.764 3.523 1.00 0.00 N ATOM 101 CA SER A 9 -6.636 -2.838 4.134 1.00 0.00 C ATOM 102 C SER A 9 -5.330 -3.550 4.486 1.00 0.00 C ATOM 103 O SER A 9 -4.846 -3.477 5.614 1.00 0.00 O ATOM 104 CB SER A 9 -7.260 -2.200 5.380 1.00 0.00 C ATOM 105 OG SER A 9 -6.412 -1.211 5.940 1.00 0.00 O ATOM 0 H SER A 9 -8.331 -4.068 4.146 1.00 0.00 H new ATOM 0 HA SER A 9 -6.404 -2.051 3.416 1.00 0.00 H new ATOM 0 HB2 SER A 9 -8.219 -1.752 5.119 1.00 0.00 H new ATOM 0 HB3 SER A 9 -7.460 -2.972 6.123 1.00 0.00 H new ATOM 0 HG SER A 9 -5.547 -1.612 6.167 1.00 0.00 H new ATOM 111 N PHE A 10 -4.778 -4.230 3.500 1.00 0.00 N ATOM 112 CA PHE A 10 -3.534 -4.961 3.648 1.00 0.00 C ATOM 113 C PHE A 10 -2.820 -5.009 2.309 1.00 0.00 C ATOM 114 O PHE A 10 -3.337 -5.570 1.339 1.00 0.00 O ATOM 115 CB PHE A 10 -3.797 -6.382 4.156 1.00 0.00 C ATOM 116 CG PHE A 10 -2.567 -7.249 4.205 1.00 0.00 C ATOM 117 CD1 PHE A 10 -1.462 -6.871 4.950 1.00 0.00 C ATOM 118 CD2 PHE A 10 -2.518 -8.440 3.496 1.00 0.00 C ATOM 119 CE1 PHE A 10 -0.329 -7.664 4.987 1.00 0.00 C ATOM 120 CE2 PHE A 10 -1.388 -9.237 3.531 1.00 0.00 C ATOM 121 CZ PHE A 10 -0.293 -8.848 4.277 1.00 0.00 C ATOM 0 H PHE A 10 -5.183 -4.291 2.566 1.00 0.00 H new ATOM 0 HA PHE A 10 -2.907 -4.451 4.379 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -4.230 -6.326 5.155 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -4.538 -6.856 3.513 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -1.485 -5.947 5.508 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -3.371 -8.748 2.910 1.00 0.00 H new ATOM 0 HE1 PHE A 10 0.527 -7.357 5.571 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -1.362 -10.163 2.975 1.00 0.00 H new ATOM 0 HZ PHE A 10 0.590 -9.469 4.305 1.00 0.00 H new ATOM 131 N CYS A 11 -1.644 -4.421 2.260 1.00 0.00 N ATOM 132 CA CYS A 11 -0.852 -4.396 1.048 1.00 0.00 C ATOM 133 C CYS A 11 0.163 -5.529 1.071 1.00 0.00 C ATOM 134 O CYS A 11 0.743 -5.829 2.113 1.00 0.00 O ATOM 135 CB CYS A 11 -0.126 -3.057 0.914 1.00 0.00 C ATOM 136 SG CYS A 11 -1.203 -1.588 1.005 1.00 0.00 S ATOM 0 H CYS A 11 -1.211 -3.949 3.054 1.00 0.00 H new ATOM 0 HA CYS A 11 -1.517 -4.523 0.194 1.00 0.00 H new ATOM 0 HB2 CYS A 11 0.626 -2.988 1.700 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.405 -3.042 -0.038 1.00 0.00 H new ATOM 141 N PHE A 12 0.406 -6.148 -0.069 1.00 0.00 N ATOM 142 CA PHE A 12 1.379 -7.219 -0.138 1.00 0.00 C ATOM 143 C PHE A 12 2.781 -6.646 0.034 1.00 0.00 C ATOM 144 O PHE A 12 3.682 -7.310 0.543 1.00 0.00 O ATOM 145 CB PHE A 12 1.272 -7.982 -1.464 1.00 0.00 C ATOM 146 CG PHE A 12 0.055 -8.863 -1.574 1.00 0.00 C ATOM 147 CD1 PHE A 12 -1.216 -8.366 -1.319 1.00 0.00 C ATOM 148 CD2 PHE A 12 0.185 -10.195 -1.932 1.00 0.00 C ATOM 149 CE1 PHE A 12 -2.328 -9.178 -1.421 1.00 0.00 C ATOM 150 CE2 PHE A 12 -0.924 -11.013 -2.036 1.00 0.00 C ATOM 151 CZ PHE A 12 -2.183 -10.503 -1.780 1.00 0.00 C ATOM 0 H PHE A 12 -0.054 -5.929 -0.953 1.00 0.00 H new ATOM 0 HA PHE A 12 1.175 -7.925 0.667 1.00 0.00 H new ATOM 0 HB2 PHE A 12 1.262 -7.264 -2.284 1.00 0.00 H new ATOM 0 HB3 PHE A 12 2.164 -8.596 -1.590 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -1.336 -7.330 -1.037 1.00 0.00 H new ATOM 0 HD2 PHE A 12 1.166 -10.600 -2.132 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -3.310 -8.777 -1.220 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -0.807 -12.049 -2.317 1.00 0.00 H new ATOM 0 HZ PHE A 12 -3.051 -11.140 -1.861 1.00 0.00 H new ATOM 161 N THR A 13 2.959 -5.405 -0.407 1.00 0.00 N ATOM 162 CA THR A 13 4.252 -4.748 -0.316 1.00 0.00 C ATOM 163 C THR A 13 4.409 -3.916 0.967 1.00 0.00 C ATOM 164 O THR A 13 5.448 -3.281 1.173 1.00 0.00 O ATOM 165 CB THR A 13 4.511 -3.857 -1.559 1.00 0.00 C ATOM 166 OG1 THR A 13 5.838 -3.313 -1.526 1.00 0.00 O ATOM 167 CG2 THR A 13 3.506 -2.719 -1.637 1.00 0.00 C ATOM 0 H THR A 13 2.224 -4.838 -0.830 1.00 0.00 H new ATOM 0 HA THR A 13 4.996 -5.544 -0.281 1.00 0.00 H new ATOM 0 HB THR A 13 4.400 -4.488 -2.441 1.00 0.00 H new ATOM 0 HG1 THR A 13 6.098 -3.140 -0.597 1.00 0.00 H new ATOM 0 HG21 THR A 13 3.712 -2.111 -2.518 1.00 0.00 H new ATOM 0 HG22 THR A 13 2.498 -3.128 -1.706 1.00 0.00 H new ATOM 0 HG23 THR A 13 3.586 -2.101 -0.743 1.00 0.00 H new ATOM 175 N GLU A 14 3.407 -3.912 1.846 1.00 0.00 N ATOM 176 CA GLU A 14 3.534 -3.133 3.079 1.00 0.00 C ATOM 177 C GLU A 14 4.535 -3.780 4.025 1.00 0.00 C ATOM 178 O GLU A 14 5.262 -3.093 4.734 1.00 0.00 O ATOM 179 CB GLU A 14 2.194 -2.902 3.784 1.00 0.00 C ATOM 180 CG GLU A 14 1.553 -4.139 4.379 1.00 0.00 C ATOM 181 CD GLU A 14 0.245 -3.815 5.063 1.00 0.00 C ATOM 182 OE1 GLU A 14 -0.637 -3.227 4.400 1.00 0.00 O ATOM 183 OE2 GLU A 14 0.100 -4.139 6.255 1.00 0.00 O ATOM 0 H GLU A 14 2.529 -4.419 1.736 1.00 0.00 H new ATOM 0 HA GLU A 14 3.904 -2.150 2.787 1.00 0.00 H new ATOM 0 HB2 GLU A 14 2.342 -2.171 4.579 1.00 0.00 H new ATOM 0 HB3 GLU A 14 1.498 -2.460 3.071 1.00 0.00 H new ATOM 0 HG2 GLU A 14 1.381 -4.874 3.593 1.00 0.00 H new ATOM 0 HG3 GLU A 14 2.236 -4.594 5.096 1.00 0.00 H new ATOM 190 N VAL A 15 4.590 -5.107 4.007 1.00 0.00 N ATOM 191 CA VAL A 15 5.525 -5.844 4.849 1.00 0.00 C ATOM 192 C VAL A 15 6.967 -5.511 4.466 1.00 0.00 C ATOM 193 O VAL A 15 7.885 -5.652 5.269 1.00 0.00 O ATOM 194 CB VAL A 15 5.298 -7.369 4.759 1.00 0.00 C ATOM 195 CG1 VAL A 15 3.925 -7.737 5.300 1.00 0.00 C ATOM 196 CG2 VAL A 15 5.459 -7.865 3.328 1.00 0.00 C ATOM 0 H VAL A 15 3.999 -5.694 3.419 1.00 0.00 H new ATOM 0 HA VAL A 15 5.345 -5.537 5.879 1.00 0.00 H new ATOM 0 HB VAL A 15 6.055 -7.858 5.371 1.00 0.00 H new ATOM 0 HG11 VAL A 15 3.783 -8.815 5.229 1.00 0.00 H new ATOM 0 HG12 VAL A 15 3.851 -7.430 6.343 1.00 0.00 H new ATOM 0 HG13 VAL A 15 3.156 -7.230 4.717 1.00 0.00 H new ATOM 0 HG21 VAL A 15 5.294 -8.942 3.295 1.00 0.00 H new ATOM 0 HG22 VAL A 15 4.732 -7.367 2.686 1.00 0.00 H new ATOM 0 HG23 VAL A 15 6.466 -7.642 2.977 1.00 0.00 H new ATOM 206 N ILE A 16 7.146 -5.065 3.225 1.00 0.00 N ATOM 207 CA ILE A 16 8.460 -4.701 2.713 1.00 0.00 C ATOM 208 C ILE A 16 8.858 -3.309 3.194 1.00 0.00 C ATOM 209 O ILE A 16 10.036 -3.018 3.406 1.00 0.00 O ATOM 210 CB ILE A 16 8.491 -4.744 1.166 1.00 0.00 C ATOM 211 CG1 ILE A 16 8.041 -6.120 0.657 1.00 0.00 C ATOM 212 CG2 ILE A 16 9.881 -4.411 0.638 1.00 0.00 C ATOM 213 CD1 ILE A 16 8.908 -7.266 1.135 1.00 0.00 C ATOM 0 H ILE A 16 6.389 -4.947 2.552 1.00 0.00 H new ATOM 0 HA ILE A 16 9.174 -5.430 3.095 1.00 0.00 H new ATOM 0 HB ILE A 16 7.797 -3.990 0.794 1.00 0.00 H new ATOM 0 HG12 ILE A 16 7.014 -6.297 0.977 1.00 0.00 H new ATOM 0 HG13 ILE A 16 8.038 -6.110 -0.433 1.00 0.00 H new ATOM 0 HG21 ILE A 16 9.875 -4.448 -0.451 1.00 0.00 H new ATOM 0 HG22 ILE A 16 10.165 -3.411 0.965 1.00 0.00 H new ATOM 0 HG23 ILE A 16 10.599 -5.135 1.022 1.00 0.00 H new ATOM 0 HD11 ILE A 16 8.525 -8.204 0.733 1.00 0.00 H new ATOM 0 HD12 ILE A 16 9.932 -7.115 0.792 1.00 0.00 H new ATOM 0 HD13 ILE A 16 8.892 -7.305 2.224 1.00 0.00 H new ATOM 225 N GLY A 17 7.863 -2.461 3.367 1.00 0.00 N ATOM 226 CA GLY A 17 8.106 -1.106 3.824 1.00 0.00 C ATOM 227 C GLY A 17 6.939 -0.182 3.546 1.00 0.00 C ATOM 228 O GLY A 17 6.730 0.798 4.259 1.00 0.00 O ATOM 0 H GLY A 17 6.882 -2.685 3.199 1.00 0.00 H new ATOM 0 HA2 GLY A 17 8.309 -1.118 4.895 1.00 0.00 H new ATOM 0 HA3 GLY A 17 8.999 -0.716 3.335 1.00 0.00 H new ATOM 232 N CYS A 18 6.188 -0.487 2.493 1.00 0.00 N ATOM 233 CA CYS A 18 5.037 0.322 2.098 1.00 0.00 C ATOM 234 C CYS A 18 3.959 0.341 3.183 1.00 0.00 C ATOM 235 O CYS A 18 4.017 -0.414 4.148 1.00 0.00 O ATOM 236 CB CYS A 18 4.442 -0.216 0.794 1.00 0.00 C ATOM 237 SG CYS A 18 5.562 -0.126 -0.638 1.00 0.00 S ATOM 0 H CYS A 18 6.356 -1.294 1.893 1.00 0.00 H new ATOM 0 HA CYS A 18 5.387 1.344 1.952 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.148 -1.255 0.945 1.00 0.00 H new ATOM 0 HB3 CYS A 18 3.534 0.343 0.565 1.00 0.00 H new ATOM 242 N SER A 19 2.979 1.212 3.023 1.00 0.00 N ATOM 243 CA SER A 19 1.891 1.333 3.979 1.00 0.00 C ATOM 244 C SER A 19 0.619 1.790 3.272 1.00 0.00 C ATOM 245 O SER A 19 0.664 2.673 2.409 1.00 0.00 O ATOM 246 CB SER A 19 2.264 2.327 5.084 1.00 0.00 C ATOM 247 OG SER A 19 3.477 1.960 5.721 1.00 0.00 O ATOM 0 H SER A 19 2.914 1.852 2.232 1.00 0.00 H new ATOM 0 HA SER A 19 1.713 0.357 4.430 1.00 0.00 H new ATOM 0 HB2 SER A 19 2.362 3.326 4.659 1.00 0.00 H new ATOM 0 HB3 SER A 19 1.463 2.371 5.822 1.00 0.00 H new ATOM 0 HG SER A 19 3.690 2.613 6.420 1.00 0.00 H new ATOM 253 N CYS A 20 -0.506 1.184 3.627 1.00 0.00 N ATOM 254 CA CYS A 20 -1.787 1.531 3.027 1.00 0.00 C ATOM 255 C CYS A 20 -2.206 2.941 3.441 1.00 0.00 C ATOM 256 O CYS A 20 -2.191 3.280 4.625 1.00 0.00 O ATOM 257 CB CYS A 20 -2.861 0.513 3.439 1.00 0.00 C ATOM 258 SG CYS A 20 -4.557 0.965 2.941 1.00 0.00 S ATOM 0 H CYS A 20 -0.557 0.447 4.330 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.680 1.506 1.943 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.613 -0.455 3.003 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -2.833 0.392 4.522 1.00 0.00 H new ATOM 263 N LYS A 21 -2.573 3.759 2.464 1.00 0.00 N ATOM 264 CA LYS A 21 -2.991 5.124 2.727 1.00 0.00 C ATOM 265 C LYS A 21 -4.066 5.539 1.730 1.00 0.00 C ATOM 266 O LYS A 21 -3.837 5.533 0.526 1.00 0.00 O ATOM 267 CB LYS A 21 -1.793 6.079 2.643 1.00 0.00 C ATOM 268 CG LYS A 21 -2.121 7.512 3.039 1.00 0.00 C ATOM 269 CD LYS A 21 -0.903 8.424 2.942 1.00 0.00 C ATOM 270 CE LYS A 21 -0.441 8.598 1.503 1.00 0.00 C ATOM 271 NZ LYS A 21 0.710 9.540 1.392 1.00 0.00 N ATOM 0 H LYS A 21 -2.589 3.497 1.478 1.00 0.00 H new ATOM 0 HA LYS A 21 -3.402 5.176 3.735 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -0.997 5.707 3.288 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -1.406 6.073 1.624 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -2.912 7.894 2.394 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -2.505 7.527 4.059 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -1.144 9.398 3.367 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -0.090 8.009 3.537 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -0.156 7.628 1.095 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -1.270 8.967 0.899 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 0.991 9.628 0.395 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 0.431 10.473 1.757 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 1.511 9.176 1.947 1.00 0.00 H new ATOM 285 N ASN A 22 -5.237 5.887 2.257 1.00 0.00 N ATOM 286 CA ASN A 22 -6.396 6.308 1.458 1.00 0.00 C ATOM 287 C ASN A 22 -6.655 5.386 0.263 1.00 0.00 C ATOM 288 O ASN A 22 -6.886 5.855 -0.856 1.00 0.00 O ATOM 289 CB ASN A 22 -6.303 7.793 1.021 1.00 0.00 C ATOM 290 CG ASN A 22 -5.125 8.141 0.113 1.00 0.00 C ATOM 291 OD1 ASN A 22 -5.005 7.648 -1.006 1.00 0.00 O ATOM 292 ND2 ASN A 22 -4.258 9.023 0.588 1.00 0.00 N ATOM 0 H ASN A 22 -5.415 5.886 3.261 1.00 0.00 H new ATOM 0 HA ASN A 22 -7.260 6.220 2.117 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -7.226 8.060 0.507 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -6.245 8.413 1.915 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -3.461 9.312 0.020 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -4.387 9.413 1.522 1.00 0.00 H new ATOM 299 N LYS A 23 -6.646 4.067 0.521 1.00 0.00 N ATOM 300 CA LYS A 23 -6.910 3.047 -0.508 1.00 0.00 C ATOM 301 C LYS A 23 -5.680 2.720 -1.374 1.00 0.00 C ATOM 302 O LYS A 23 -5.662 1.700 -2.062 1.00 0.00 O ATOM 303 CB LYS A 23 -8.122 3.474 -1.366 1.00 0.00 C ATOM 304 CG LYS A 23 -8.077 3.038 -2.823 1.00 0.00 C ATOM 305 CD LYS A 23 -9.051 3.842 -3.678 1.00 0.00 C ATOM 306 CE LYS A 23 -8.928 5.344 -3.427 1.00 0.00 C ATOM 307 NZ LYS A 23 -7.521 5.832 -3.531 1.00 0.00 N ATOM 0 H LYS A 23 -6.456 3.679 1.445 1.00 0.00 H new ATOM 0 HA LYS A 23 -7.148 2.117 0.007 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -9.027 3.071 -0.912 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -8.205 4.560 -1.332 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -7.065 3.161 -3.209 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -8.319 1.978 -2.894 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -8.865 3.634 -4.732 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -10.071 3.521 -3.465 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -9.548 5.880 -4.145 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -9.316 5.575 -2.435 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -7.521 6.843 -3.775 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -7.038 5.696 -2.620 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -7.022 5.297 -4.270 1.00 0.00 H new ATOM 321 N VAL A 24 -4.649 3.549 -1.344 1.00 0.00 N ATOM 322 CA VAL A 24 -3.455 3.271 -2.144 1.00 0.00 C ATOM 323 C VAL A 24 -2.244 2.994 -1.253 1.00 0.00 C ATOM 324 O VAL A 24 -2.025 3.670 -0.252 1.00 0.00 O ATOM 325 CB VAL A 24 -3.130 4.430 -3.112 1.00 0.00 C ATOM 326 CG1 VAL A 24 -2.009 4.041 -4.065 1.00 0.00 C ATOM 327 CG2 VAL A 24 -4.368 4.849 -3.890 1.00 0.00 C ATOM 0 H VAL A 24 -4.608 4.404 -0.789 1.00 0.00 H new ATOM 0 HA VAL A 24 -3.674 2.381 -2.734 1.00 0.00 H new ATOM 0 HB VAL A 24 -2.795 5.280 -2.517 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -1.798 4.873 -4.737 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -1.113 3.800 -3.493 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -2.313 3.172 -4.648 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -4.114 5.666 -4.565 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -4.738 4.002 -4.468 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -5.140 5.179 -3.195 1.00 0.00 H new ATOM 337 N CYS A 25 -1.459 1.993 -1.621 1.00 0.00 N ATOM 338 CA CYS A 25 -0.273 1.630 -0.859 1.00 0.00 C ATOM 339 C CYS A 25 0.893 2.550 -1.224 1.00 0.00 C ATOM 340 O CYS A 25 1.277 2.652 -2.396 1.00 0.00 O ATOM 341 CB CYS A 25 0.081 0.169 -1.134 1.00 0.00 C ATOM 342 SG CYS A 25 -1.331 -0.968 -0.923 1.00 0.00 S ATOM 0 H CYS A 25 -1.622 1.415 -2.446 1.00 0.00 H new ATOM 0 HA CYS A 25 -0.476 1.749 0.205 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.461 0.080 -2.152 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.886 -0.135 -0.465 1.00 0.00 H new ATOM 347 N TYR A 26 1.447 3.228 -0.223 1.00 0.00 N ATOM 348 CA TYR A 26 2.557 4.146 -0.449 1.00 0.00 C ATOM 349 C TYR A 26 3.735 3.862 0.472 1.00 0.00 C ATOM 350 O TYR A 26 3.563 3.505 1.633 1.00 0.00 O ATOM 351 CB TYR A 26 2.134 5.603 -0.222 1.00 0.00 C ATOM 352 CG TYR A 26 1.122 6.150 -1.202 1.00 0.00 C ATOM 353 CD1 TYR A 26 1.530 6.704 -2.408 1.00 0.00 C ATOM 354 CD2 TYR A 26 -0.234 6.148 -0.908 1.00 0.00 C ATOM 355 CE1 TYR A 26 0.616 7.239 -3.294 1.00 0.00 C ATOM 356 CE2 TYR A 26 -1.154 6.676 -1.791 1.00 0.00 C ATOM 357 CZ TYR A 26 -0.725 7.222 -2.982 1.00 0.00 C ATOM 358 OH TYR A 26 -1.637 7.756 -3.860 1.00 0.00 O ATOM 0 H TYR A 26 1.146 3.159 0.749 1.00 0.00 H new ATOM 0 HA TYR A 26 2.857 3.994 -1.486 1.00 0.00 H new ATOM 0 HB2 TYR A 26 1.723 5.691 0.784 1.00 0.00 H new ATOM 0 HB3 TYR A 26 3.024 6.231 -0.258 1.00 0.00 H new ATOM 0 HD1 TYR A 26 2.581 6.717 -2.657 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -0.575 5.727 0.026 1.00 0.00 H new ATOM 0 HE1 TYR A 26 0.951 7.668 -4.227 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -2.207 6.661 -1.550 1.00 0.00 H new ATOM 0 HH TYR A 26 -2.540 7.663 -3.490 1.00 0.00 H new ATOM 368 N LEU A 27 4.922 4.089 -0.056 1.00 0.00 N ATOM 369 CA LEU A 27 6.165 3.939 0.682 1.00 0.00 C ATOM 370 C LEU A 27 6.778 5.319 0.790 1.00 0.00 C ATOM 371 O LEU A 27 7.344 5.825 -0.177 1.00 0.00 O ATOM 372 CB LEU A 27 7.124 2.983 -0.037 1.00 0.00 C ATOM 373 CG LEU A 27 8.544 2.911 0.536 1.00 0.00 C ATOM 374 CD1 LEU A 27 8.520 2.502 2.001 1.00 0.00 C ATOM 375 CD2 LEU A 27 9.393 1.942 -0.272 1.00 0.00 C ATOM 0 H LEU A 27 5.054 4.387 -1.023 1.00 0.00 H new ATOM 0 HA LEU A 27 5.974 3.513 1.667 1.00 0.00 H new ATOM 0 HB2 LEU A 27 6.693 1.982 -0.017 1.00 0.00 H new ATOM 0 HB3 LEU A 27 7.189 3.282 -1.083 1.00 0.00 H new ATOM 0 HG LEU A 27 8.988 3.904 0.469 1.00 0.00 H new ATOM 0 HD11 LEU A 27 9.540 2.458 2.383 1.00 0.00 H new ATOM 0 HD12 LEU A 27 7.949 3.233 2.573 1.00 0.00 H new ATOM 0 HD13 LEU A 27 8.054 1.521 2.097 1.00 0.00 H new ATOM 0 HD21 LEU A 27 10.398 1.902 0.147 1.00 0.00 H new ATOM 0 HD22 LEU A 27 8.945 0.949 -0.236 1.00 0.00 H new ATOM 0 HD23 LEU A 27 9.445 2.280 -1.307 1.00 0.00 H new ATOM 387 N ASN A 28 6.603 5.946 1.942 1.00 0.00 N ATOM 388 CA ASN A 28 7.088 7.307 2.159 1.00 0.00 C ATOM 389 C ASN A 28 6.392 8.233 1.159 1.00 0.00 C ATOM 390 O ASN A 28 6.999 9.119 0.561 1.00 0.00 O ATOM 391 CB ASN A 28 8.617 7.381 2.016 1.00 0.00 C ATOM 392 CG ASN A 28 9.184 8.716 2.467 1.00 0.00 C ATOM 393 OD1 ASN A 28 8.987 9.133 3.606 1.00 0.00 O ATOM 394 ND2 ASN A 28 9.894 9.393 1.578 1.00 0.00 N ATOM 0 H ASN A 28 6.128 5.536 2.746 1.00 0.00 H new ATOM 0 HA ASN A 28 6.852 7.623 3.175 1.00 0.00 H new ATOM 0 HB2 ASN A 28 9.072 6.582 2.601 1.00 0.00 H new ATOM 0 HB3 ASN A 28 8.889 7.208 0.975 1.00 0.00 H new ATOM 0 HD21 ASN A 28 10.300 10.294 1.829 1.00 0.00 H new ATOM 0 HD22 ASN A 28 10.035 9.013 0.642 1.00 0.00 H new ATOM 401 N SER A 29 5.092 7.973 0.982 1.00 0.00 N ATOM 402 CA SER A 29 4.229 8.715 0.063 1.00 0.00 C ATOM 403 C SER A 29 4.497 8.373 -1.406 1.00 0.00 C ATOM 404 O SER A 29 3.858 8.924 -2.298 1.00 0.00 O ATOM 405 CB SER A 29 4.334 10.225 0.301 1.00 0.00 C ATOM 406 OG SER A 29 3.807 10.566 1.576 1.00 0.00 O ATOM 0 H SER A 29 4.605 7.229 1.482 1.00 0.00 H new ATOM 0 HA SER A 29 3.207 8.402 0.278 1.00 0.00 H new ATOM 0 HB2 SER A 29 5.376 10.538 0.236 1.00 0.00 H new ATOM 0 HB3 SER A 29 3.792 10.760 -0.478 1.00 0.00 H new ATOM 0 HG SER A 29 3.883 11.533 1.713 1.00 0.00 H new ATOM 412 N ILE A 30 5.410 7.439 -1.653 1.00 0.00 N ATOM 413 CA ILE A 30 5.712 7.014 -3.014 1.00 0.00 C ATOM 414 C ILE A 30 4.779 5.870 -3.404 1.00 0.00 C ATOM 415 O ILE A 30 4.559 4.956 -2.615 1.00 0.00 O ATOM 416 CB ILE A 30 7.183 6.555 -3.154 1.00 0.00 C ATOM 417 CG1 ILE A 30 8.141 7.691 -2.769 1.00 0.00 C ATOM 418 CG2 ILE A 30 7.469 6.076 -4.572 1.00 0.00 C ATOM 419 CD1 ILE A 30 7.997 8.936 -3.621 1.00 0.00 C ATOM 0 H ILE A 30 5.951 6.964 -0.931 1.00 0.00 H new ATOM 0 HA ILE A 30 5.562 7.866 -3.678 1.00 0.00 H new ATOM 0 HB ILE A 30 7.344 5.720 -2.472 1.00 0.00 H new ATOM 0 HG12 ILE A 30 7.972 7.956 -1.725 1.00 0.00 H new ATOM 0 HG13 ILE A 30 9.166 7.329 -2.844 1.00 0.00 H new ATOM 0 HG21 ILE A 30 8.509 5.758 -4.646 1.00 0.00 H new ATOM 0 HG22 ILE A 30 6.816 5.237 -4.811 1.00 0.00 H new ATOM 0 HG23 ILE A 30 7.287 6.889 -5.274 1.00 0.00 H new ATOM 0 HD11 ILE A 30 8.708 9.691 -3.285 1.00 0.00 H new ATOM 0 HD12 ILE A 30 8.196 8.688 -4.664 1.00 0.00 H new ATOM 0 HD13 ILE A 30 6.983 9.326 -3.527 1.00 0.00 H new ATOM 431 N SER A 31 4.218 5.935 -4.603 1.00 0.00 N ATOM 432 CA SER A 31 3.298 4.908 -5.075 1.00 0.00 C ATOM 433 C SER A 31 3.987 3.553 -5.185 1.00 0.00 C ATOM 434 O SER A 31 4.948 3.391 -5.933 1.00 0.00 O ATOM 435 CB SER A 31 2.721 5.320 -6.429 1.00 0.00 C ATOM 436 OG SER A 31 2.140 6.610 -6.348 1.00 0.00 O ATOM 0 H SER A 31 4.384 6.690 -5.269 1.00 0.00 H new ATOM 0 HA SER A 31 2.490 4.811 -4.349 1.00 0.00 H new ATOM 0 HB2 SER A 31 3.508 5.316 -7.183 1.00 0.00 H new ATOM 0 HB3 SER A 31 1.971 4.596 -6.747 1.00 0.00 H new ATOM 0 HG SER A 31 1.776 6.860 -7.223 1.00 0.00 H new