USER MOD reduce.3.24.130724 H: found=0, std=0, add=247, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 248 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 GLN : amide:sc= 0.0123 X(o=0.012,f=-0.16) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 137:sc= -3.94 (180deg=-6.09!) USER MOD Single : A 19 LYS NZ :NH3+ -167:sc=-0.00732 (180deg=-0.228) USER MOD Single : A 23 LYS NZ :NH3+ 164:sc= -0.0455 (180deg=-0.355) USER MOD Single : A 25 THR OG1 : rot 103:sc= 2.15 USER MOD Single : A 27 LYS NZ :NH3+ -157:sc= -0.0853 (180deg=-0.596) USER MOD Single : A 29 THR OG1 : rot -169:sc= -0.232 USER MOD Single : A 30 ASN : amide:sc= -4.68! C(o=-4.7!,f=-7.8!) USER MOD ----------------------------------------------------------------- ATOM 19 N VAL A 2 3.499 -4.781 8.567 1.00 1.00 N ATOM 20 CA VAL A 2 3.824 -3.331 8.735 1.00 1.00 C ATOM 21 C VAL A 2 5.285 -3.122 8.338 1.00 1.00 C ATOM 22 O VAL A 2 6.165 -3.754 8.897 1.00 1.00 O ATOM 23 CB VAL A 2 3.533 -2.960 10.231 1.00 1.00 C ATOM 24 CG1 VAL A 2 4.306 -3.862 11.231 1.00 1.00 C ATOM 25 CG2 VAL A 2 3.870 -1.482 10.535 1.00 1.00 C ATOM 0 HA VAL A 2 3.221 -2.681 8.101 1.00 1.00 H new ATOM 0 HB VAL A 2 2.464 -3.124 10.365 1.00 1.00 H new ATOM 0 HG11 VAL A 2 4.068 -3.561 12.251 1.00 1.00 H new ATOM 0 HG12 VAL A 2 4.016 -4.902 11.082 1.00 1.00 H new ATOM 0 HG13 VAL A 2 5.378 -3.756 11.063 1.00 1.00 H new ATOM 0 HG21 VAL A 2 3.654 -1.267 11.582 1.00 1.00 H new ATOM 0 HG22 VAL A 2 4.927 -1.302 10.339 1.00 1.00 H new ATOM 0 HG23 VAL A 2 3.267 -0.833 9.899 1.00 1.00 H new ATOM 35 N ILE A 3 5.509 -2.249 7.381 1.00 1.00 N ATOM 36 CA ILE A 3 6.922 -1.995 6.935 1.00 1.00 C ATOM 37 C ILE A 3 7.300 -0.532 6.729 1.00 1.00 C ATOM 38 O ILE A 3 6.472 0.340 6.555 1.00 1.00 O ATOM 39 CB ILE A 3 7.220 -2.757 5.589 1.00 1.00 C ATOM 40 CG1 ILE A 3 6.426 -2.180 4.382 1.00 1.00 C ATOM 41 CG2 ILE A 3 6.794 -4.206 5.773 1.00 1.00 C ATOM 42 CD1 ILE A 3 6.916 -2.795 3.052 1.00 1.00 C ATOM 0 H ILE A 3 4.791 -1.710 6.897 1.00 1.00 H new ATOM 0 HA ILE A 3 7.525 -2.363 7.766 1.00 1.00 H new ATOM 0 HB ILE A 3 8.283 -2.651 5.372 1.00 1.00 H new ATOM 0 HG12 ILE A 3 5.363 -2.383 4.511 1.00 1.00 H new ATOM 0 HG13 ILE A 3 6.542 -1.097 4.350 1.00 1.00 H new ATOM 0 HG21 ILE A 3 6.988 -4.762 4.856 1.00 1.00 H new ATOM 0 HG22 ILE A 3 7.359 -4.650 6.593 1.00 1.00 H new ATOM 0 HG23 ILE A 3 5.729 -4.246 6.003 1.00 1.00 H new ATOM 0 HD11 ILE A 3 6.345 -2.375 2.224 1.00 1.00 H new ATOM 0 HD12 ILE A 3 7.973 -2.569 2.914 1.00 1.00 H new ATOM 0 HD13 ILE A 3 6.776 -3.876 3.078 1.00 1.00 H new ATOM 54 N GLY A 4 8.597 -0.373 6.756 1.00 1.00 N ATOM 55 CA GLY A 4 9.253 0.940 6.582 1.00 1.00 C ATOM 56 C GLY A 4 8.761 1.639 5.318 1.00 1.00 C ATOM 57 O GLY A 4 8.490 2.819 5.381 1.00 1.00 O ATOM 0 H GLY A 4 9.251 -1.143 6.899 1.00 1.00 H new ATOM 0 HA2 GLY A 4 9.052 1.568 7.450 1.00 1.00 H new ATOM 0 HA3 GLY A 4 10.333 0.806 6.529 1.00 1.00 H new ATOM 61 N GLN A 5 8.674 0.881 4.239 1.00 1.00 N ATOM 62 CA GLN A 5 8.205 1.404 2.908 1.00 1.00 C ATOM 63 C GLN A 5 7.314 2.638 3.036 1.00 1.00 C ATOM 64 O GLN A 5 6.115 2.528 3.191 1.00 1.00 O ATOM 65 CB GLN A 5 7.444 0.287 2.133 1.00 1.00 C ATOM 66 CG GLN A 5 6.890 0.788 0.773 1.00 1.00 C ATOM 67 CD GLN A 5 7.993 1.478 -0.040 1.00 1.00 C ATOM 68 OE1 GLN A 5 8.958 0.866 -0.451 1.00 1.00 O ATOM 69 NE2 GLN A 5 7.880 2.753 -0.286 1.00 1.00 N ATOM 0 H GLN A 5 8.917 -0.110 4.230 1.00 1.00 H new ATOM 0 HA GLN A 5 9.096 1.705 2.356 1.00 1.00 H new ATOM 0 HB2 GLN A 5 8.115 -0.555 1.962 1.00 1.00 H new ATOM 0 HB3 GLN A 5 6.621 -0.081 2.745 1.00 1.00 H new ATOM 0 HG2 GLN A 5 6.486 -0.052 0.208 1.00 1.00 H new ATOM 0 HG3 GLN A 5 6.068 1.483 0.943 1.00 1.00 H new ATOM 0 HE21 GLN A 5 7.070 3.269 0.058 1.00 1.00 H new ATOM 0 HE22 GLN A 5 8.601 3.235 -0.823 1.00 1.00 H new ATOM 78 N ARG A 6 7.968 3.771 2.978 1.00 1.00 N ATOM 79 CA ARG A 6 7.270 5.085 3.087 1.00 1.00 C ATOM 80 C ARG A 6 5.934 5.117 2.335 1.00 1.00 C ATOM 81 O ARG A 6 5.769 4.450 1.332 1.00 1.00 O ATOM 82 CB ARG A 6 8.208 6.184 2.540 1.00 1.00 C ATOM 83 CG ARG A 6 8.555 5.925 1.051 1.00 1.00 C ATOM 84 CD ARG A 6 9.486 7.030 0.522 1.00 1.00 C ATOM 85 NE ARG A 6 10.751 7.022 1.316 1.00 1.00 N ATOM 86 CZ ARG A 6 11.150 8.107 1.928 1.00 1.00 C ATOM 87 NH1 ARG A 6 10.560 8.472 3.033 1.00 1.00 N ATOM 88 NH2 ARG A 6 12.130 8.793 1.406 1.00 1.00 N ATOM 0 H ARG A 6 8.978 3.840 2.857 1.00 1.00 H new ATOM 0 HA ARG A 6 7.037 5.255 4.138 1.00 1.00 H new ATOM 0 HB2 ARG A 6 7.731 7.159 2.642 1.00 1.00 H new ATOM 0 HB3 ARG A 6 9.123 6.214 3.131 1.00 1.00 H new ATOM 0 HG2 ARG A 6 9.036 4.953 0.946 1.00 1.00 H new ATOM 0 HG3 ARG A 6 7.641 5.894 0.457 1.00 1.00 H new ATOM 0 HD2 ARG A 6 9.703 6.866 -0.533 1.00 1.00 H new ATOM 0 HD3 ARG A 6 8.999 8.002 0.600 1.00 1.00 H new ATOM 0 HE ARG A 6 11.305 6.168 1.381 1.00 1.00 H new ATOM 0 HH11 ARG A 6 9.795 7.913 3.412 1.00 1.00 H new ATOM 0 HH12 ARG A 6 10.863 9.316 3.518 1.00 1.00 H new ATOM 0 HH21 ARG A 6 12.567 8.480 0.539 1.00 1.00 H new ATOM 0 HH22 ARG A 6 12.459 9.643 1.865 1.00 1.00 H new ATOM 102 N CYS A 7 5.033 5.899 2.862 1.00 1.00 N ATOM 103 CA CYS A 7 3.693 6.031 2.241 1.00 1.00 C ATOM 104 C CYS A 7 3.475 7.407 1.602 1.00 1.00 C ATOM 105 O CYS A 7 4.066 8.394 1.993 1.00 1.00 O ATOM 106 CB CYS A 7 2.622 5.814 3.303 1.00 1.00 C ATOM 107 SG CYS A 7 0.982 6.440 2.873 1.00 1.00 S ATOM 0 H CYS A 7 5.173 6.456 3.705 1.00 1.00 H new ATOM 0 HA CYS A 7 3.627 5.280 1.454 1.00 1.00 H new ATOM 0 HB2 CYS A 7 2.545 4.746 3.507 1.00 1.00 H new ATOM 0 HB3 CYS A 7 2.946 6.292 4.227 1.00 1.00 H new ATOM 112 N TYR A 8 2.609 7.387 0.621 1.00 1.00 N ATOM 113 CA TYR A 8 2.218 8.596 -0.146 1.00 1.00 C ATOM 114 C TYR A 8 0.705 8.653 0.060 1.00 1.00 C ATOM 115 O TYR A 8 0.165 9.578 0.635 1.00 1.00 O ATOM 116 CB TYR A 8 2.555 8.363 -1.617 1.00 1.00 C ATOM 117 CG TYR A 8 2.339 9.607 -2.512 1.00 1.00 C ATOM 118 CD1 TYR A 8 1.986 10.855 -2.012 1.00 1.00 C ATOM 119 CD2 TYR A 8 2.502 9.471 -3.875 1.00 1.00 C ATOM 120 CE1 TYR A 8 1.805 11.927 -2.858 1.00 1.00 C ATOM 121 CE2 TYR A 8 2.319 10.545 -4.722 1.00 1.00 C ATOM 122 CZ TYR A 8 1.969 11.780 -4.220 1.00 1.00 C ATOM 123 OH TYR A 8 1.782 12.856 -5.063 1.00 1.00 O ATOM 0 H TYR A 8 2.138 6.537 0.311 1.00 1.00 H new ATOM 0 HA TYR A 8 2.718 9.514 0.162 1.00 1.00 H new ATOM 0 HB2 TYR A 8 3.595 8.046 -1.696 1.00 1.00 H new ATOM 0 HB3 TYR A 8 1.943 7.544 -1.995 1.00 1.00 H new ATOM 0 HD1 TYR A 8 1.852 10.986 -0.948 1.00 1.00 H new ATOM 0 HD2 TYR A 8 2.777 8.510 -4.285 1.00 1.00 H new ATOM 0 HE1 TYR A 8 1.533 12.890 -2.452 1.00 1.00 H new ATOM 0 HE2 TYR A 8 2.451 10.417 -5.786 1.00 1.00 H new ATOM 0 HH TYR A 8 1.939 12.577 -5.989 1.00 1.00 H new ATOM 133 N ARG A 9 0.103 7.607 -0.434 1.00 1.00 N ATOM 134 CA ARG A 9 -1.368 7.403 -0.363 1.00 1.00 C ATOM 135 C ARG A 9 -1.573 6.101 0.425 1.00 1.00 C ATOM 136 O ARG A 9 -0.625 5.361 0.621 1.00 1.00 O ATOM 137 CB ARG A 9 -1.946 7.233 -1.785 1.00 1.00 C ATOM 138 CG ARG A 9 -1.331 8.230 -2.802 1.00 1.00 C ATOM 139 CD ARG A 9 -1.611 9.692 -2.424 1.00 1.00 C ATOM 140 NE ARG A 9 -0.887 10.543 -3.413 1.00 1.00 N ATOM 141 CZ ARG A 9 -1.522 11.420 -4.141 1.00 1.00 C ATOM 142 NH1 ARG A 9 -2.466 11.018 -4.949 1.00 1.00 N ATOM 143 NH2 ARG A 9 -1.188 12.677 -4.037 1.00 1.00 N ATOM 0 H ARG A 9 0.598 6.851 -0.906 1.00 1.00 H new ATOM 0 HA ARG A 9 -1.866 8.251 0.108 1.00 1.00 H new ATOM 0 HB2 ARG A 9 -1.766 6.214 -2.127 1.00 1.00 H new ATOM 0 HB3 ARG A 9 -3.027 7.372 -1.753 1.00 1.00 H new ATOM 0 HG2 ARG A 9 -0.254 8.071 -2.858 1.00 1.00 H new ATOM 0 HG3 ARG A 9 -1.735 8.029 -3.794 1.00 1.00 H new ATOM 0 HD2 ARG A 9 -2.681 9.899 -2.447 1.00 1.00 H new ATOM 0 HD3 ARG A 9 -1.268 9.901 -1.411 1.00 1.00 H new ATOM 0 HE ARG A 9 0.122 10.437 -3.522 1.00 1.00 H new ATOM 0 HH11 ARG A 9 -2.700 10.027 -5.006 1.00 1.00 H new ATOM 0 HH12 ARG A 9 -2.969 11.695 -5.523 1.00 1.00 H new ATOM 0 HH21 ARG A 9 -0.445 12.956 -3.397 1.00 1.00 H new ATOM 0 HH22 ARG A 9 -1.670 13.381 -4.596 1.00 1.00 H new ATOM 157 N SER A 10 -2.787 5.863 0.856 1.00 1.00 N ATOM 158 CA SER A 10 -3.116 4.622 1.642 1.00 1.00 C ATOM 159 C SER A 10 -2.296 3.383 1.239 1.00 1.00 C ATOM 160 O SER A 10 -1.648 2.803 2.091 1.00 1.00 O ATOM 161 CB SER A 10 -4.607 4.273 1.490 1.00 1.00 C ATOM 162 OG SER A 10 -5.284 5.355 2.114 1.00 1.00 O ATOM 0 H SER A 10 -3.580 6.484 0.696 1.00 1.00 H new ATOM 0 HA SER A 10 -2.862 4.864 2.674 1.00 1.00 H new ATOM 0 HB2 SER A 10 -4.889 4.179 0.441 1.00 1.00 H new ATOM 0 HB3 SER A 10 -4.845 3.324 1.971 1.00 1.00 H new ATOM 0 HG SER A 10 -6.252 5.211 2.059 1.00 1.00 H new ATOM 168 N PRO A 11 -2.334 3.002 -0.015 1.00 1.00 N ATOM 169 CA PRO A 11 -1.487 1.895 -0.524 1.00 1.00 C ATOM 170 C PRO A 11 0.003 2.232 -0.436 1.00 1.00 C ATOM 171 O PRO A 11 0.592 2.022 0.598 1.00 1.00 O ATOM 172 CB PRO A 11 -2.000 1.679 -1.958 1.00 1.00 C ATOM 173 CG PRO A 11 -2.436 3.103 -2.371 1.00 1.00 C ATOM 174 CD PRO A 11 -3.174 3.566 -1.118 1.00 1.00 C ATOM 0 HA PRO A 11 -1.564 0.981 0.065 1.00 1.00 H new ATOM 0 HB2 PRO A 11 -1.222 1.286 -2.613 1.00 1.00 H new ATOM 0 HB3 PRO A 11 -2.831 0.974 -1.991 1.00 1.00 H new ATOM 0 HG2 PRO A 11 -1.584 3.742 -2.606 1.00 1.00 H new ATOM 0 HG3 PRO A 11 -3.081 3.097 -3.249 1.00 1.00 H new ATOM 0 HD2 PRO A 11 -3.237 4.653 -1.064 1.00 1.00 H new ATOM 0 HD3 PRO A 11 -4.195 3.185 -1.085 1.00 1.00 H new ATOM 182 N ASP A 12 0.543 2.750 -1.514 1.00 1.00 N ATOM 183 CA ASP A 12 1.996 3.139 -1.645 1.00 1.00 C ATOM 184 C ASP A 12 2.869 2.141 -0.847 1.00 1.00 C ATOM 185 O ASP A 12 3.870 2.457 -0.234 1.00 1.00 O ATOM 186 CB ASP A 12 2.146 4.582 -1.110 1.00 1.00 C ATOM 187 CG ASP A 12 3.464 5.200 -1.622 1.00 1.00 C ATOM 188 OD1 ASP A 12 3.528 5.412 -2.822 1.00 1.00 O ATOM 189 OD2 ASP A 12 4.336 5.429 -0.803 1.00 1.00 O ATOM 0 H ASP A 12 0.005 2.931 -2.361 1.00 1.00 H new ATOM 0 HA ASP A 12 2.326 3.105 -2.683 1.00 1.00 H new ATOM 0 HB2 ASP A 12 1.300 5.189 -1.434 1.00 1.00 H new ATOM 0 HB3 ASP A 12 2.136 4.577 -0.020 1.00 1.00 H new ATOM 194 N CYS A 13 2.369 0.940 -0.945 1.00 1.00 N ATOM 195 CA CYS A 13 2.926 -0.278 -0.308 1.00 1.00 C ATOM 196 C CYS A 13 2.260 -1.559 -0.854 1.00 1.00 C ATOM 197 O CYS A 13 2.873 -2.604 -0.801 1.00 1.00 O ATOM 198 CB CYS A 13 2.699 -0.229 1.174 1.00 1.00 C ATOM 199 SG CYS A 13 3.377 -1.625 2.098 1.00 1.00 S ATOM 0 H CYS A 13 1.527 0.748 -1.488 1.00 1.00 H new ATOM 0 HA CYS A 13 3.992 -0.305 -0.536 1.00 1.00 H new ATOM 0 HB2 CYS A 13 3.136 0.691 1.563 1.00 1.00 H new ATOM 0 HB3 CYS A 13 1.626 -0.176 1.360 1.00 1.00 H new ATOM 204 N TYR A 14 1.042 -1.460 -1.351 1.00 1.00 N ATOM 205 CA TYR A 14 0.292 -2.634 -1.914 1.00 1.00 C ATOM 206 C TYR A 14 1.211 -3.570 -2.676 1.00 1.00 C ATOM 207 O TYR A 14 1.280 -4.738 -2.355 1.00 1.00 O ATOM 208 CB TYR A 14 -0.796 -2.096 -2.854 1.00 1.00 C ATOM 209 CG TYR A 14 -2.125 -1.701 -2.159 1.00 1.00 C ATOM 210 CD1 TYR A 14 -2.267 -1.576 -0.789 1.00 1.00 C ATOM 211 CD2 TYR A 14 -3.228 -1.465 -2.962 1.00 1.00 C ATOM 212 CE1 TYR A 14 -3.485 -1.229 -0.245 1.00 1.00 C ATOM 213 CE2 TYR A 14 -4.442 -1.120 -2.413 1.00 1.00 C ATOM 214 CZ TYR A 14 -4.579 -0.999 -1.049 1.00 1.00 C ATOM 215 OH TYR A 14 -5.794 -0.651 -0.495 1.00 1.00 O ATOM 0 H TYR A 14 0.523 -0.583 -1.389 1.00 1.00 H new ATOM 0 HA TYR A 14 -0.147 -3.204 -1.095 1.00 1.00 H new ATOM 0 HB2 TYR A 14 -0.404 -1.224 -3.378 1.00 1.00 H new ATOM 0 HB3 TYR A 14 -1.009 -2.852 -3.609 1.00 1.00 H new ATOM 0 HD1 TYR A 14 -1.420 -1.751 -0.143 1.00 1.00 H new ATOM 0 HD2 TYR A 14 -3.134 -1.553 -4.034 1.00 1.00 H new ATOM 0 HE1 TYR A 14 -3.583 -1.136 0.827 1.00 1.00 H new ATOM 0 HE2 TYR A 14 -5.292 -0.943 -3.056 1.00 1.00 H new ATOM 0 HH TYR A 14 -6.455 -0.525 -1.208 1.00 1.00 H new ATOM 225 N SER A 15 1.872 -3.023 -3.658 1.00 1.00 N ATOM 226 CA SER A 15 2.818 -3.830 -4.486 1.00 1.00 C ATOM 227 C SER A 15 3.760 -4.610 -3.557 1.00 1.00 C ATOM 228 O SER A 15 3.897 -5.805 -3.693 1.00 1.00 O ATOM 229 CB SER A 15 3.618 -2.882 -5.391 1.00 1.00 C ATOM 230 OG SER A 15 4.448 -3.732 -6.177 1.00 1.00 O ATOM 0 H SER A 15 1.798 -2.042 -3.926 1.00 1.00 H new ATOM 0 HA SER A 15 2.271 -4.539 -5.108 1.00 1.00 H new ATOM 0 HB2 SER A 15 2.957 -2.286 -6.020 1.00 1.00 H new ATOM 0 HB3 SER A 15 4.213 -2.184 -4.802 1.00 1.00 H new ATOM 0 HG SER A 15 4.991 -3.188 -6.785 1.00 1.00 H new ATOM 236 N ALA A 16 4.375 -3.912 -2.638 1.00 1.00 N ATOM 237 CA ALA A 16 5.318 -4.582 -1.681 1.00 1.00 C ATOM 238 C ALA A 16 4.652 -5.734 -0.910 1.00 1.00 C ATOM 239 O ALA A 16 5.122 -6.855 -0.938 1.00 1.00 O ATOM 240 CB ALA A 16 5.854 -3.532 -0.684 1.00 1.00 C ATOM 0 H ALA A 16 4.268 -2.906 -2.505 1.00 1.00 H new ATOM 0 HA ALA A 16 6.133 -5.013 -2.263 1.00 1.00 H new ATOM 0 HB1 ALA A 16 6.540 -4.011 0.015 1.00 1.00 H new ATOM 0 HB2 ALA A 16 6.380 -2.748 -1.229 1.00 1.00 H new ATOM 0 HB3 ALA A 16 5.021 -3.095 -0.133 1.00 1.00 H new ATOM 246 N CYS A 17 3.566 -5.415 -0.251 1.00 1.00 N ATOM 247 CA CYS A 17 2.822 -6.446 0.538 1.00 1.00 C ATOM 248 C CYS A 17 2.380 -7.573 -0.387 1.00 1.00 C ATOM 249 O CYS A 17 2.214 -8.693 0.038 1.00 1.00 O ATOM 250 CB CYS A 17 1.570 -5.849 1.209 1.00 1.00 C ATOM 251 SG CYS A 17 0.997 -6.782 2.656 1.00 1.00 S ATOM 0 H CYS A 17 3.160 -4.480 -0.225 1.00 1.00 H new ATOM 0 HA CYS A 17 3.493 -6.819 1.312 1.00 1.00 H new ATOM 0 HB2 CYS A 17 1.785 -4.824 1.512 1.00 1.00 H new ATOM 0 HB3 CYS A 17 0.764 -5.802 0.476 1.00 1.00 H new ATOM 256 N LYS A 18 2.180 -7.249 -1.639 1.00 1.00 N ATOM 257 CA LYS A 18 1.763 -8.273 -2.630 1.00 1.00 C ATOM 258 C LYS A 18 2.964 -9.203 -2.858 1.00 1.00 C ATOM 259 O LYS A 18 2.846 -10.412 -2.867 1.00 1.00 O ATOM 260 CB LYS A 18 1.381 -7.591 -3.942 1.00 1.00 C ATOM 261 CG LYS A 18 0.683 -8.605 -4.878 1.00 1.00 C ATOM 262 CD LYS A 18 0.441 -8.016 -6.295 1.00 1.00 C ATOM 263 CE LYS A 18 -0.566 -6.852 -6.273 1.00 1.00 C ATOM 264 NZ LYS A 18 0.012 -5.632 -5.646 1.00 1.00 N ATOM 0 H LYS A 18 2.290 -6.308 -2.016 1.00 1.00 H new ATOM 0 HA LYS A 18 0.902 -8.836 -2.270 1.00 1.00 H new ATOM 0 HB2 LYS A 18 0.718 -6.749 -3.745 1.00 1.00 H new ATOM 0 HB3 LYS A 18 2.271 -7.189 -4.426 1.00 1.00 H new ATOM 0 HG2 LYS A 18 1.294 -9.504 -4.958 1.00 1.00 H new ATOM 0 HG3 LYS A 18 -0.270 -8.905 -4.442 1.00 1.00 H new ATOM 0 HD2 LYS A 18 1.387 -7.668 -6.709 1.00 1.00 H new ATOM 0 HD3 LYS A 18 0.073 -8.801 -6.956 1.00 1.00 H new ATOM 0 HE2 LYS A 18 -0.879 -6.623 -7.292 1.00 1.00 H new ATOM 0 HE3 LYS A 18 -1.459 -7.154 -5.725 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 -0.249 -4.796 -6.207 1.00 1.00 H new ATOM 0 HZ2 LYS A 18 -0.359 -5.530 -4.680 1.00 1.00 H new ATOM 0 HZ3 LYS A 18 1.048 -5.717 -5.612 1.00 1.00 H new ATOM 278 N LYS A 19 4.098 -8.580 -3.040 1.00 1.00 N ATOM 279 CA LYS A 19 5.376 -9.329 -3.275 1.00 1.00 C ATOM 280 C LYS A 19 5.879 -10.071 -2.022 1.00 1.00 C ATOM 281 O LYS A 19 6.627 -11.021 -2.137 1.00 1.00 O ATOM 282 CB LYS A 19 6.480 -8.345 -3.759 1.00 1.00 C ATOM 283 CG LYS A 19 6.441 -8.152 -5.305 1.00 1.00 C ATOM 284 CD LYS A 19 5.193 -7.369 -5.763 1.00 1.00 C ATOM 285 CE LYS A 19 5.129 -7.316 -7.299 1.00 1.00 C ATOM 286 NZ LYS A 19 6.309 -6.597 -7.844 1.00 1.00 N ATOM 0 H LYS A 19 4.198 -7.565 -3.036 1.00 1.00 H new ATOM 0 HA LYS A 19 5.164 -10.080 -4.036 1.00 1.00 H new ATOM 0 HB2 LYS A 19 6.349 -7.381 -3.268 1.00 1.00 H new ATOM 0 HB3 LYS A 19 7.459 -8.722 -3.464 1.00 1.00 H new ATOM 0 HG2 LYS A 19 7.338 -7.623 -5.626 1.00 1.00 H new ATOM 0 HG3 LYS A 19 6.455 -9.127 -5.792 1.00 1.00 H new ATOM 0 HD2 LYS A 19 4.294 -7.844 -5.371 1.00 1.00 H new ATOM 0 HD3 LYS A 19 5.222 -6.357 -5.358 1.00 1.00 H new ATOM 0 HE2 LYS A 19 5.094 -8.328 -7.703 1.00 1.00 H new ATOM 0 HE3 LYS A 19 4.213 -6.815 -7.614 1.00 1.00 H new ATOM 0 HZ1 LYS A 19 6.148 -6.376 -8.847 1.00 1.00 H new ATOM 0 HZ2 LYS A 19 6.453 -5.714 -7.314 1.00 1.00 H new ATOM 0 HZ3 LYS A 19 7.154 -7.197 -7.753 1.00 1.00 H new ATOM 300 N LEU A 20 5.451 -9.619 -0.869 1.00 1.00 N ATOM 301 CA LEU A 20 5.871 -10.250 0.424 1.00 1.00 C ATOM 302 C LEU A 20 4.823 -11.210 1.020 1.00 1.00 C ATOM 303 O LEU A 20 5.174 -12.195 1.642 1.00 1.00 O ATOM 304 CB LEU A 20 6.166 -9.130 1.447 1.00 1.00 C ATOM 305 CG LEU A 20 7.632 -8.623 1.346 1.00 1.00 C ATOM 306 CD1 LEU A 20 7.956 -7.991 -0.017 1.00 1.00 C ATOM 307 CD2 LEU A 20 7.860 -7.565 2.448 1.00 1.00 C ATOM 0 H LEU A 20 4.818 -8.826 -0.766 1.00 1.00 H new ATOM 0 HA LEU A 20 6.755 -10.851 0.210 1.00 1.00 H new ATOM 0 HB2 LEU A 20 5.482 -8.298 1.281 1.00 1.00 H new ATOM 0 HB3 LEU A 20 5.979 -9.501 2.455 1.00 1.00 H new ATOM 0 HG LEU A 20 8.287 -9.486 1.467 1.00 1.00 H new ATOM 0 HD11 LEU A 20 8.993 -7.657 -0.026 1.00 1.00 H new ATOM 0 HD12 LEU A 20 7.806 -8.729 -0.805 1.00 1.00 H new ATOM 0 HD13 LEU A 20 7.299 -7.139 -0.188 1.00 1.00 H new ATOM 0 HD21 LEU A 20 8.885 -7.197 2.393 1.00 1.00 H new ATOM 0 HD22 LEU A 20 7.168 -6.735 2.304 1.00 1.00 H new ATOM 0 HD23 LEU A 20 7.688 -8.015 3.426 1.00 1.00 H new ATOM 319 N VAL A 21 3.577 -10.886 0.807 1.00 1.00 N ATOM 320 CA VAL A 21 2.429 -11.705 1.322 1.00 1.00 C ATOM 321 C VAL A 21 1.657 -12.349 0.160 1.00 1.00 C ATOM 322 O VAL A 21 1.314 -13.512 0.243 1.00 1.00 O ATOM 323 CB VAL A 21 1.476 -10.791 2.149 1.00 1.00 C ATOM 324 CG1 VAL A 21 0.364 -11.639 2.813 1.00 1.00 C ATOM 325 CG2 VAL A 21 2.269 -10.048 3.248 1.00 1.00 C ATOM 0 H VAL A 21 3.293 -10.060 0.280 1.00 1.00 H new ATOM 0 HA VAL A 21 2.819 -12.501 1.957 1.00 1.00 H new ATOM 0 HB VAL A 21 1.025 -10.065 1.473 1.00 1.00 H new ATOM 0 HG11 VAL A 21 -0.295 -10.989 3.388 1.00 1.00 H new ATOM 0 HG12 VAL A 21 -0.213 -12.150 2.042 1.00 1.00 H new ATOM 0 HG13 VAL A 21 0.816 -12.376 3.477 1.00 1.00 H new ATOM 0 HG21 VAL A 21 1.592 -9.413 3.819 1.00 1.00 H new ATOM 0 HG22 VAL A 21 2.734 -10.774 3.915 1.00 1.00 H new ATOM 0 HG23 VAL A 21 3.041 -9.433 2.786 1.00 1.00 H new ATOM 335 N GLY A 22 1.406 -11.589 -0.874 1.00 1.00 N ATOM 336 CA GLY A 22 0.659 -12.119 -2.049 1.00 1.00 C ATOM 337 C GLY A 22 -0.435 -11.192 -2.572 1.00 1.00 C ATOM 338 O GLY A 22 -0.778 -11.280 -3.736 1.00 1.00 O ATOM 0 H GLY A 22 1.691 -10.613 -0.953 1.00 1.00 H new ATOM 0 HA2 GLY A 22 1.366 -12.317 -2.854 1.00 1.00 H new ATOM 0 HA3 GLY A 22 0.210 -13.074 -1.778 1.00 1.00 H new ATOM 342 N LYS A 23 -0.965 -10.338 -1.727 1.00 1.00 N ATOM 343 CA LYS A 23 -2.057 -9.402 -2.168 1.00 1.00 C ATOM 344 C LYS A 23 -1.700 -7.916 -1.989 1.00 1.00 C ATOM 345 O LYS A 23 -0.868 -7.573 -1.174 1.00 1.00 O ATOM 346 CB LYS A 23 -3.333 -9.710 -1.353 1.00 1.00 C ATOM 347 CG LYS A 23 -3.763 -11.196 -1.482 1.00 1.00 C ATOM 348 CD LYS A 23 -4.201 -11.527 -2.928 1.00 1.00 C ATOM 349 CE LYS A 23 -4.623 -13.009 -3.014 1.00 1.00 C ATOM 350 NZ LYS A 23 -5.800 -13.273 -2.139 1.00 1.00 N ATOM 0 H LYS A 23 -0.690 -10.247 -0.749 1.00 1.00 H new ATOM 0 HA LYS A 23 -2.207 -9.566 -3.235 1.00 1.00 H new ATOM 0 HB2 LYS A 23 -3.158 -9.473 -0.303 1.00 1.00 H new ATOM 0 HB3 LYS A 23 -4.145 -9.067 -1.694 1.00 1.00 H new ATOM 0 HG2 LYS A 23 -2.935 -11.843 -1.193 1.00 1.00 H new ATOM 0 HG3 LYS A 23 -4.584 -11.401 -0.794 1.00 1.00 H new ATOM 0 HD2 LYS A 23 -5.030 -10.884 -3.224 1.00 1.00 H new ATOM 0 HD3 LYS A 23 -3.383 -11.330 -3.621 1.00 1.00 H new ATOM 0 HE2 LYS A 23 -4.866 -13.264 -4.046 1.00 1.00 H new ATOM 0 HE3 LYS A 23 -3.791 -13.647 -2.716 1.00 1.00 H new ATOM 0 HZ1 LYS A 23 -6.234 -14.180 -2.405 1.00 1.00 H new ATOM 0 HZ2 LYS A 23 -5.492 -13.315 -1.146 1.00 1.00 H new ATOM 0 HZ3 LYS A 23 -6.496 -12.509 -2.254 1.00 1.00 H new ATOM 364 N ALA A 24 -2.361 -7.102 -2.783 1.00 1.00 N ATOM 365 CA ALA A 24 -2.180 -5.611 -2.779 1.00 1.00 C ATOM 366 C ALA A 24 -2.803 -5.025 -1.503 1.00 1.00 C ATOM 367 O ALA A 24 -3.816 -4.352 -1.536 1.00 1.00 O ATOM 368 CB ALA A 24 -2.867 -5.031 -4.034 1.00 1.00 C ATOM 0 H ALA A 24 -3.049 -7.427 -3.463 1.00 1.00 H new ATOM 0 HA ALA A 24 -1.121 -5.354 -2.795 1.00 1.00 H new ATOM 0 HB1 ALA A 24 -2.745 -3.948 -4.048 1.00 1.00 H new ATOM 0 HB2 ALA A 24 -2.413 -5.458 -4.928 1.00 1.00 H new ATOM 0 HB3 ALA A 24 -3.929 -5.277 -4.014 1.00 1.00 H new ATOM 374 N THR A 25 -2.160 -5.313 -0.406 1.00 1.00 N ATOM 375 CA THR A 25 -2.586 -4.862 0.919 1.00 1.00 C ATOM 376 C THR A 25 -1.591 -3.903 1.581 1.00 1.00 C ATOM 377 O THR A 25 -0.511 -3.657 1.083 1.00 1.00 O ATOM 378 CB THR A 25 -2.759 -6.137 1.718 1.00 1.00 C ATOM 379 OG1 THR A 25 -1.622 -6.947 1.440 1.00 1.00 O ATOM 380 CG2 THR A 25 -3.984 -6.949 1.278 1.00 1.00 C ATOM 0 H THR A 25 -1.310 -5.876 -0.391 1.00 1.00 H new ATOM 0 HA THR A 25 -3.505 -4.279 0.859 1.00 1.00 H new ATOM 0 HB THR A 25 -2.878 -5.870 2.768 1.00 1.00 H new ATOM 0 HG1 THR A 25 -0.996 -6.901 2.193 1.00 1.00 H new ATOM 0 HG21 THR A 25 -4.059 -7.852 1.884 1.00 1.00 H new ATOM 0 HG22 THR A 25 -4.884 -6.349 1.408 1.00 1.00 H new ATOM 0 HG23 THR A 25 -3.880 -7.224 0.228 1.00 1.00 H new ATOM 388 N GLY A 26 -2.018 -3.392 2.705 1.00 1.00 N ATOM 389 CA GLY A 26 -1.203 -2.436 3.507 1.00 1.00 C ATOM 390 C GLY A 26 -1.930 -1.121 3.696 1.00 1.00 C ATOM 391 O GLY A 26 -2.750 -0.729 2.889 1.00 1.00 O ATOM 0 H GLY A 26 -2.928 -3.606 3.112 1.00 1.00 H new ATOM 0 HA2 GLY A 26 -0.978 -2.873 4.480 1.00 1.00 H new ATOM 0 HA3 GLY A 26 -0.250 -2.259 3.009 1.00 1.00 H new ATOM 395 N LYS A 27 -1.592 -0.483 4.781 1.00 1.00 N ATOM 396 CA LYS A 27 -2.210 0.814 5.113 1.00 1.00 C ATOM 397 C LYS A 27 -1.074 1.823 5.315 1.00 1.00 C ATOM 398 O LYS A 27 0.079 1.466 5.366 1.00 1.00 O ATOM 399 CB LYS A 27 -3.074 0.592 6.388 1.00 1.00 C ATOM 400 CG LYS A 27 -4.014 1.803 6.650 1.00 1.00 C ATOM 401 CD LYS A 27 -3.509 2.666 7.826 1.00 1.00 C ATOM 402 CE LYS A 27 -3.744 1.949 9.173 1.00 1.00 C ATOM 403 NZ LYS A 27 -5.202 1.728 9.399 1.00 1.00 N ATOM 0 H LYS A 27 -0.904 -0.816 5.456 1.00 1.00 H new ATOM 0 HA LYS A 27 -2.861 1.206 4.332 1.00 1.00 H new ATOM 0 HB2 LYS A 27 -3.668 -0.315 6.274 1.00 1.00 H new ATOM 0 HB3 LYS A 27 -2.423 0.441 7.249 1.00 1.00 H new ATOM 0 HG2 LYS A 27 -4.080 2.415 5.750 1.00 1.00 H new ATOM 0 HG3 LYS A 27 -5.020 1.444 6.866 1.00 1.00 H new ATOM 0 HD2 LYS A 27 -2.446 2.874 7.700 1.00 1.00 H new ATOM 0 HD3 LYS A 27 -4.024 3.627 7.825 1.00 1.00 H new ATOM 0 HE2 LYS A 27 -3.220 0.993 9.179 1.00 1.00 H new ATOM 0 HE3 LYS A 27 -3.330 2.545 9.986 1.00 1.00 H new ATOM 0 HZ1 LYS A 27 -5.383 1.618 10.417 1.00 1.00 H new ATOM 0 HZ2 LYS A 27 -5.737 2.544 9.038 1.00 1.00 H new ATOM 0 HZ3 LYS A 27 -5.504 0.867 8.899 1.00 1.00 H new ATOM 417 N CYS A 28 -1.463 3.061 5.428 1.00 1.00 N ATOM 418 CA CYS A 28 -0.493 4.179 5.627 1.00 1.00 C ATOM 419 C CYS A 28 -0.576 4.552 7.086 1.00 1.00 C ATOM 420 O CYS A 28 -1.557 5.100 7.560 1.00 1.00 O ATOM 421 CB CYS A 28 -0.921 5.300 4.759 1.00 1.00 C ATOM 422 SG CYS A 28 0.083 6.792 4.640 1.00 1.00 S ATOM 0 H CYS A 28 -2.439 3.355 5.390 1.00 1.00 H new ATOM 0 HA CYS A 28 0.533 3.915 5.371 1.00 1.00 H new ATOM 0 HB2 CYS A 28 -1.030 4.903 3.750 1.00 1.00 H new ATOM 0 HB3 CYS A 28 -1.914 5.604 5.091 1.00 1.00 H new ATOM 427 N THR A 29 0.481 4.221 7.742 1.00 1.00 N ATOM 428 CA THR A 29 0.573 4.501 9.212 1.00 1.00 C ATOM 429 C THR A 29 1.917 5.120 9.475 1.00 1.00 C ATOM 430 O THR A 29 2.906 4.569 9.047 1.00 1.00 O ATOM 431 CB THR A 29 0.432 3.187 9.958 1.00 1.00 C ATOM 432 OG1 THR A 29 -0.796 2.659 9.497 1.00 1.00 O ATOM 433 CG2 THR A 29 0.202 3.377 11.458 1.00 1.00 C ATOM 0 H THR A 29 1.298 3.765 7.336 1.00 1.00 H new ATOM 0 HA THR A 29 -0.212 5.180 9.545 1.00 1.00 H new ATOM 0 HB THR A 29 1.330 2.589 9.800 1.00 1.00 H new ATOM 0 HG1 THR A 29 -1.053 1.894 10.054 1.00 1.00 H new ATOM 0 HG21 THR A 29 0.109 2.403 11.938 1.00 1.00 H new ATOM 0 HG22 THR A 29 1.046 3.915 11.890 1.00 1.00 H new ATOM 0 HG23 THR A 29 -0.713 3.948 11.616 1.00 1.00 H new ATOM 441 N ASN A 30 1.916 6.214 10.188 1.00 1.00 N ATOM 442 CA ASN A 30 3.168 6.957 10.529 1.00 1.00 C ATOM 443 C ASN A 30 4.104 7.103 9.315 1.00 1.00 C ATOM 444 O ASN A 30 5.303 6.914 9.390 1.00 1.00 O ATOM 445 CB ASN A 30 3.904 6.228 11.685 1.00 1.00 C ATOM 446 CG ASN A 30 4.240 4.752 11.433 1.00 1.00 C ATOM 447 OD1 ASN A 30 3.418 3.869 11.569 1.00 1.00 O ATOM 448 ND2 ASN A 30 5.448 4.445 11.059 1.00 1.00 N ATOM 0 H ASN A 30 1.068 6.640 10.562 1.00 1.00 H new ATOM 0 HA ASN A 30 2.886 7.962 10.842 1.00 1.00 H new ATOM 0 HB2 ASN A 30 4.831 6.762 11.895 1.00 1.00 H new ATOM 0 HB3 ASN A 30 3.288 6.293 12.582 1.00 1.00 H new ATOM 0 HD21 ASN A 30 5.696 3.471 10.883 1.00 1.00 H new ATOM 0 HD22 ASN A 30 6.147 5.178 10.941 1.00 1.00 H new ATOM 455 N GLY A 31 3.475 7.445 8.219 1.00 1.00 N ATOM 456 CA GLY A 31 4.176 7.645 6.923 1.00 1.00 C ATOM 457 C GLY A 31 4.911 6.397 6.440 1.00 1.00 C ATOM 458 O GLY A 31 5.742 6.487 5.561 1.00 1.00 O ATOM 0 H GLY A 31 2.468 7.598 8.173 1.00 1.00 H new ATOM 0 HA2 GLY A 31 3.451 7.947 6.168 1.00 1.00 H new ATOM 0 HA3 GLY A 31 4.889 8.463 7.025 1.00 1.00 H new ATOM 462 N ARG A 32 4.589 5.284 7.035 1.00 1.00 N ATOM 463 CA ARG A 32 5.209 3.985 6.668 1.00 1.00 C ATOM 464 C ARG A 32 4.109 2.968 6.462 1.00 1.00 C ATOM 465 O ARG A 32 2.981 3.175 6.839 1.00 1.00 O ATOM 466 CB ARG A 32 6.083 3.508 7.777 1.00 1.00 C ATOM 467 CG ARG A 32 7.248 4.499 7.940 1.00 1.00 C ATOM 468 CD ARG A 32 8.045 4.080 9.146 1.00 1.00 C ATOM 469 NE ARG A 32 9.374 4.760 9.098 1.00 1.00 N ATOM 470 CZ ARG A 32 10.462 4.047 9.009 1.00 1.00 C ATOM 471 NH1 ARG A 32 10.765 3.503 7.862 1.00 1.00 N ATOM 472 NH2 ARG A 32 11.208 3.899 10.068 1.00 1.00 N ATOM 0 H ARG A 32 3.900 5.221 7.784 1.00 1.00 H new ATOM 0 HA ARG A 32 5.801 4.110 5.761 1.00 1.00 H new ATOM 0 HB2 ARG A 32 5.514 3.436 8.704 1.00 1.00 H new ATOM 0 HB3 ARG A 32 6.462 2.510 7.558 1.00 1.00 H new ATOM 0 HG2 ARG A 32 7.876 4.500 7.049 1.00 1.00 H new ATOM 0 HG3 ARG A 32 6.871 5.514 8.065 1.00 1.00 H new ATOM 0 HD2 ARG A 32 7.516 4.347 10.061 1.00 1.00 H new ATOM 0 HD3 ARG A 32 8.174 2.998 9.157 1.00 1.00 H new ATOM 0 HE ARG A 32 9.430 5.778 9.135 1.00 1.00 H new ATOM 0 HH11 ARG A 32 10.155 3.639 7.056 1.00 1.00 H new ATOM 0 HH12 ARG A 32 11.612 2.942 7.772 1.00 1.00 H new ATOM 0 HH21 ARG A 32 10.937 4.338 10.948 1.00 1.00 H new ATOM 0 HH22 ARG A 32 12.063 3.345 10.016 1.00 1.00 H new ATOM 486 N CYS A 33 4.477 1.878 5.857 1.00 1.00 N ATOM 487 CA CYS A 33 3.458 0.822 5.614 1.00 1.00 C ATOM 488 C CYS A 33 3.028 0.063 6.867 1.00 1.00 C ATOM 489 O CYS A 33 3.812 -0.174 7.760 1.00 1.00 O ATOM 490 CB CYS A 33 3.961 -0.245 4.674 1.00 1.00 C ATOM 491 SG CYS A 33 2.724 -1.364 3.987 1.00 1.00 S ATOM 0 H CYS A 33 5.419 1.673 5.525 1.00 1.00 H new ATOM 0 HA CYS A 33 2.620 1.385 5.203 1.00 1.00 H new ATOM 0 HB2 CYS A 33 4.475 0.244 3.847 1.00 1.00 H new ATOM 0 HB3 CYS A 33 4.704 -0.842 5.202 1.00 1.00 H new ATOM 496 N ASP A 34 1.772 -0.266 6.837 1.00 1.00 N ATOM 497 CA ASP A 34 1.107 -1.029 7.923 1.00 1.00 C ATOM 498 C ASP A 34 0.248 -2.124 7.270 1.00 1.00 C ATOM 499 O ASP A 34 -0.932 -1.935 7.085 1.00 1.00 O ATOM 500 CB ASP A 34 0.263 -0.071 8.739 1.00 1.00 C ATOM 501 CG ASP A 34 -0.417 -0.817 9.893 1.00 1.00 C ATOM 502 OD1 ASP A 34 0.308 -1.282 10.753 1.00 1.00 O ATOM 503 OD2 ASP A 34 -1.633 -0.881 9.846 1.00 1.00 O ATOM 0 H ASP A 34 1.150 -0.025 6.065 1.00 1.00 H new ATOM 0 HA ASP A 34 1.829 -1.498 8.591 1.00 1.00 H new ATOM 0 HB2 ASP A 34 0.888 0.731 9.132 1.00 1.00 H new ATOM 0 HB3 ASP A 34 -0.490 0.394 8.103 1.00 1.00 H new ATOM 508 N CYS A 35 0.859 -3.234 6.926 1.00 1.00 N ATOM 509 CA CYS A 35 0.101 -4.357 6.276 1.00 1.00 C ATOM 510 C CYS A 35 0.108 -5.606 7.182 1.00 1.00 C ATOM 511 O CYS A 35 0.415 -5.425 8.345 1.00 1.00 O ATOM 512 CB CYS A 35 0.765 -4.645 4.890 1.00 1.00 C ATOM 513 SG CYS A 35 -0.228 -5.555 3.687 1.00 1.00 S ATOM 514 OXT CYS A 35 -0.200 -6.670 6.672 1.00 1.00 O ATOM 0 H CYS A 35 1.853 -3.413 7.067 1.00 1.00 H new ATOM 0 HA CYS A 35 -0.943 -4.082 6.127 1.00 1.00 H new ATOM 0 HB2 CYS A 35 1.049 -3.692 4.445 1.00 1.00 H new ATOM 0 HB3 CYS A 35 1.685 -5.203 5.063 1.00 1.00 H new