USER MOD reduce.3.24.130724 H: found=0, std=0, add=247, rem=0, adj=7 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= -0.441 K(o=-0.44,f=-5.9!) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 180:sc= -0.22 USER MOD Single : A 27 LYS NZ :NH3+ -138:sc= -1.18 (180deg=-2.4!) USER MOD Single : A 29 THR OG1 : rot -170:sc= -0.2 USER MOD Single : A 30 ASN : amide:sc= -0.362 K(o=-0.36,f=-3.8!) USER MOD ----------------------------------------------------------------- ATOM 19 N VAL A 2 3.852 -4.404 8.837 1.00 1.00 N ATOM 20 CA VAL A 2 4.075 -2.943 9.014 1.00 1.00 C ATOM 21 C VAL A 2 5.569 -2.657 8.820 1.00 1.00 C ATOM 22 O VAL A 2 6.392 -3.151 9.566 1.00 1.00 O ATOM 23 CB VAL A 2 3.558 -2.559 10.438 1.00 1.00 C ATOM 24 CG1 VAL A 2 4.205 -3.398 11.572 1.00 1.00 C ATOM 25 CG2 VAL A 2 3.776 -1.055 10.737 1.00 1.00 C ATOM 0 HA VAL A 2 3.534 -2.341 8.284 1.00 1.00 H new ATOM 0 HB VAL A 2 2.491 -2.781 10.423 1.00 1.00 H new ATOM 0 HG11 VAL A 2 3.803 -3.081 12.534 1.00 1.00 H new ATOM 0 HG12 VAL A 2 3.983 -4.454 11.416 1.00 1.00 H new ATOM 0 HG13 VAL A 2 5.285 -3.249 11.564 1.00 1.00 H new ATOM 0 HG21 VAL A 2 3.404 -0.825 11.736 1.00 1.00 H new ATOM 0 HG22 VAL A 2 4.840 -0.824 10.684 1.00 1.00 H new ATOM 0 HG23 VAL A 2 3.237 -0.456 10.003 1.00 1.00 H new ATOM 35 N ILE A 3 5.876 -1.870 7.815 1.00 1.00 N ATOM 36 CA ILE A 3 7.316 -1.535 7.544 1.00 1.00 C ATOM 37 C ILE A 3 7.571 -0.047 7.343 1.00 1.00 C ATOM 38 O ILE A 3 6.668 0.727 7.106 1.00 1.00 O ATOM 39 CB ILE A 3 7.822 -2.315 6.276 1.00 1.00 C ATOM 40 CG1 ILE A 3 7.177 -1.815 4.949 1.00 1.00 C ATOM 41 CG2 ILE A 3 7.418 -3.779 6.467 1.00 1.00 C ATOM 42 CD1 ILE A 3 7.927 -2.406 3.736 1.00 1.00 C ATOM 0 H ILE A 3 5.202 -1.448 7.176 1.00 1.00 H new ATOM 0 HA ILE A 3 7.867 -1.838 8.435 1.00 1.00 H new ATOM 0 HB ILE A 3 8.898 -2.165 6.191 1.00 1.00 H new ATOM 0 HG12 ILE A 3 6.127 -2.106 4.914 1.00 1.00 H new ATOM 0 HG13 ILE A 3 7.207 -0.726 4.909 1.00 1.00 H new ATOM 0 HG21 ILE A 3 7.749 -4.363 5.608 1.00 1.00 H new ATOM 0 HG22 ILE A 3 7.883 -4.170 7.372 1.00 1.00 H new ATOM 0 HG23 ILE A 3 6.334 -3.849 6.557 1.00 1.00 H new ATOM 0 HD11 ILE A 3 7.467 -2.049 2.815 1.00 1.00 H new ATOM 0 HD12 ILE A 3 8.971 -2.093 3.765 1.00 1.00 H new ATOM 0 HD13 ILE A 3 7.874 -3.494 3.770 1.00 1.00 H new ATOM 54 N GLY A 4 8.839 0.262 7.431 1.00 1.00 N ATOM 55 CA GLY A 4 9.318 1.639 7.274 1.00 1.00 C ATOM 56 C GLY A 4 9.537 2.008 5.809 1.00 1.00 C ATOM 57 O GLY A 4 10.537 2.596 5.466 1.00 1.00 O ATOM 0 H GLY A 4 9.576 -0.419 7.612 1.00 1.00 H new ATOM 0 HA2 GLY A 4 8.596 2.326 7.716 1.00 1.00 H new ATOM 0 HA3 GLY A 4 10.252 1.762 7.822 1.00 1.00 H new ATOM 61 N GLN A 5 8.574 1.639 5.000 1.00 1.00 N ATOM 62 CA GLN A 5 8.644 1.938 3.545 1.00 1.00 C ATOM 63 C GLN A 5 7.747 3.158 3.411 1.00 1.00 C ATOM 64 O GLN A 5 6.536 3.060 3.468 1.00 1.00 O ATOM 65 CB GLN A 5 8.094 0.759 2.715 1.00 1.00 C ATOM 66 CG GLN A 5 7.946 1.119 1.211 1.00 1.00 C ATOM 67 CD GLN A 5 9.287 1.559 0.596 1.00 1.00 C ATOM 68 OE1 GLN A 5 9.829 2.599 0.914 1.00 1.00 O ATOM 69 NE2 GLN A 5 9.856 0.786 -0.282 1.00 1.00 N ATOM 0 H GLN A 5 7.735 1.138 5.294 1.00 1.00 H new ATOM 0 HA GLN A 5 9.659 2.104 3.185 1.00 1.00 H new ATOM 0 HB2 GLN A 5 8.760 -0.098 2.818 1.00 1.00 H new ATOM 0 HB3 GLN A 5 7.124 0.458 3.112 1.00 1.00 H new ATOM 0 HG2 GLN A 5 7.562 0.257 0.667 1.00 1.00 H new ATOM 0 HG3 GLN A 5 7.214 1.919 1.099 1.00 1.00 H new ATOM 0 HE21 GLN A 5 9.410 -0.089 -0.556 1.00 1.00 H new ATOM 0 HE22 GLN A 5 10.748 1.055 -0.696 1.00 1.00 H new ATOM 78 N ARG A 6 8.413 4.273 3.247 1.00 1.00 N ATOM 79 CA ARG A 6 7.734 5.592 3.101 1.00 1.00 C ATOM 80 C ARG A 6 6.456 5.510 2.254 1.00 1.00 C ATOM 81 O ARG A 6 6.447 4.970 1.161 1.00 1.00 O ATOM 82 CB ARG A 6 8.742 6.582 2.473 1.00 1.00 C ATOM 83 CG ARG A 6 9.036 6.182 1.012 1.00 1.00 C ATOM 84 CD ARG A 6 10.270 6.921 0.474 1.00 1.00 C ATOM 85 NE ARG A 6 11.460 6.473 1.260 1.00 1.00 N ATOM 86 CZ ARG A 6 12.430 5.826 0.668 1.00 1.00 C ATOM 87 NH1 ARG A 6 12.276 4.555 0.417 1.00 1.00 N ATOM 88 NH2 ARG A 6 13.516 6.471 0.346 1.00 1.00 N ATOM 0 H ARG A 6 9.431 4.322 3.207 1.00 1.00 H new ATOM 0 HA ARG A 6 7.419 5.934 4.087 1.00 1.00 H new ATOM 0 HB2 ARG A 6 8.339 7.594 2.507 1.00 1.00 H new ATOM 0 HB3 ARG A 6 9.667 6.587 3.050 1.00 1.00 H new ATOM 0 HG2 ARG A 6 9.198 5.106 0.952 1.00 1.00 H new ATOM 0 HG3 ARG A 6 8.171 6.410 0.388 1.00 1.00 H new ATOM 0 HD2 ARG A 6 10.411 6.706 -0.585 1.00 1.00 H new ATOM 0 HD3 ARG A 6 10.138 7.999 0.565 1.00 1.00 H new ATOM 0 HE ARG A 6 11.515 6.672 2.259 1.00 1.00 H new ATOM 0 HH11 ARG A 6 11.411 4.084 0.682 1.00 1.00 H new ATOM 0 HH12 ARG A 6 13.021 4.032 -0.044 1.00 1.00 H new ATOM 0 HH21 ARG A 6 13.600 7.466 0.556 1.00 1.00 H new ATOM 0 HH22 ARG A 6 14.282 5.981 -0.116 1.00 1.00 H new ATOM 102 N CYS A 7 5.421 6.056 2.823 1.00 1.00 N ATOM 103 CA CYS A 7 4.095 6.079 2.155 1.00 1.00 C ATOM 104 C CYS A 7 3.572 7.499 1.950 1.00 1.00 C ATOM 105 O CYS A 7 4.039 8.438 2.568 1.00 1.00 O ATOM 106 CB CYS A 7 3.094 5.279 2.991 1.00 1.00 C ATOM 107 SG CYS A 7 1.387 5.416 2.413 1.00 1.00 S ATOM 0 H CYS A 7 5.440 6.496 3.743 1.00 1.00 H new ATOM 0 HA CYS A 7 4.214 5.631 1.168 1.00 1.00 H new ATOM 0 HB2 CYS A 7 3.387 4.229 2.985 1.00 1.00 H new ATOM 0 HB3 CYS A 7 3.146 5.618 4.026 1.00 1.00 H new ATOM 112 N TYR A 8 2.602 7.587 1.074 1.00 1.00 N ATOM 113 CA TYR A 8 1.943 8.881 0.729 1.00 1.00 C ATOM 114 C TYR A 8 0.471 8.682 1.097 1.00 1.00 C ATOM 115 O TYR A 8 -0.057 9.324 1.979 1.00 1.00 O ATOM 116 CB TYR A 8 2.135 9.113 -0.771 1.00 1.00 C ATOM 117 CG TYR A 8 1.766 10.545 -1.212 1.00 1.00 C ATOM 118 CD1 TYR A 8 2.255 11.652 -0.542 1.00 1.00 C ATOM 119 CD2 TYR A 8 0.937 10.746 -2.300 1.00 1.00 C ATOM 120 CE1 TYR A 8 1.922 12.927 -0.954 1.00 1.00 C ATOM 121 CE2 TYR A 8 0.605 12.017 -2.711 1.00 1.00 C ATOM 122 CZ TYR A 8 1.095 13.120 -2.041 1.00 1.00 C ATOM 123 OH TYR A 8 0.765 14.394 -2.449 1.00 1.00 O ATOM 0 H TYR A 8 2.228 6.785 0.567 1.00 1.00 H new ATOM 0 HA TYR A 8 2.348 9.748 1.251 1.00 1.00 H new ATOM 0 HB2 TYR A 8 3.174 8.914 -1.034 1.00 1.00 H new ATOM 0 HB3 TYR A 8 1.524 8.400 -1.324 1.00 1.00 H new ATOM 0 HD1 TYR A 8 2.903 11.518 0.311 1.00 1.00 H new ATOM 0 HD2 TYR A 8 0.544 9.894 -2.835 1.00 1.00 H new ATOM 0 HE1 TYR A 8 2.313 13.781 -0.420 1.00 1.00 H new ATOM 0 HE2 TYR A 8 -0.044 12.152 -3.564 1.00 1.00 H new ATOM 0 HH TYR A 8 0.175 14.345 -3.230 1.00 1.00 H new ATOM 133 N ARG A 9 -0.106 7.769 0.367 1.00 1.00 N ATOM 134 CA ARG A 9 -1.540 7.383 0.533 1.00 1.00 C ATOM 135 C ARG A 9 -1.695 5.901 0.899 1.00 1.00 C ATOM 136 O ARG A 9 -0.775 5.120 0.742 1.00 1.00 O ATOM 137 CB ARG A 9 -2.291 7.693 -0.792 1.00 1.00 C ATOM 138 CG ARG A 9 -1.353 7.730 -2.032 1.00 1.00 C ATOM 139 CD ARG A 9 -0.662 6.381 -2.284 1.00 1.00 C ATOM 140 NE ARG A 9 0.547 6.636 -3.105 1.00 1.00 N ATOM 141 CZ ARG A 9 0.695 6.051 -4.259 1.00 1.00 C ATOM 142 NH1 ARG A 9 0.024 6.504 -5.284 1.00 1.00 N ATOM 143 NH2 ARG A 9 1.514 5.040 -4.346 1.00 1.00 N ATOM 0 H ARG A 9 0.377 7.253 -0.368 1.00 1.00 H new ATOM 0 HA ARG A 9 -1.966 7.959 1.355 1.00 1.00 H new ATOM 0 HB2 ARG A 9 -3.062 6.939 -0.950 1.00 1.00 H new ATOM 0 HB3 ARG A 9 -2.798 8.653 -0.699 1.00 1.00 H new ATOM 0 HG2 ARG A 9 -1.931 8.009 -2.913 1.00 1.00 H new ATOM 0 HG3 ARG A 9 -0.596 8.502 -1.889 1.00 1.00 H new ATOM 0 HD2 ARG A 9 -0.390 5.909 -1.340 1.00 1.00 H new ATOM 0 HD3 ARG A 9 -1.336 5.697 -2.799 1.00 1.00 H new ATOM 0 HE ARG A 9 1.267 7.273 -2.764 1.00 1.00 H new ATOM 0 HH11 ARG A 9 -0.602 7.302 -5.172 1.00 1.00 H new ATOM 0 HH12 ARG A 9 0.126 6.060 -6.197 1.00 1.00 H new ATOM 0 HH21 ARG A 9 2.022 4.723 -3.521 1.00 1.00 H new ATOM 0 HH22 ARG A 9 1.646 4.566 -5.240 1.00 1.00 H new ATOM 157 N SER A 10 -2.873 5.580 1.382 1.00 1.00 N ATOM 158 CA SER A 10 -3.252 4.189 1.809 1.00 1.00 C ATOM 159 C SER A 10 -2.361 3.022 1.320 1.00 1.00 C ATOM 160 O SER A 10 -1.774 2.356 2.150 1.00 1.00 O ATOM 161 CB SER A 10 -4.712 3.936 1.376 1.00 1.00 C ATOM 162 OG SER A 10 -5.496 4.762 2.226 1.00 1.00 O ATOM 0 H SER A 10 -3.624 6.259 1.504 1.00 1.00 H new ATOM 0 HA SER A 10 -3.107 4.180 2.889 1.00 1.00 H new ATOM 0 HB2 SER A 10 -4.863 4.193 0.327 1.00 1.00 H new ATOM 0 HB3 SER A 10 -4.981 2.886 1.489 1.00 1.00 H new ATOM 0 HG SER A 10 -6.444 4.653 2.004 1.00 1.00 H new ATOM 168 N PRO A 11 -2.269 2.784 0.028 1.00 1.00 N ATOM 169 CA PRO A 11 -1.409 1.694 -0.497 1.00 1.00 C ATOM 170 C PRO A 11 0.087 1.987 -0.298 1.00 1.00 C ATOM 171 O PRO A 11 0.616 1.677 0.746 1.00 1.00 O ATOM 172 CB PRO A 11 -1.838 1.593 -1.969 1.00 1.00 C ATOM 173 CG PRO A 11 -2.179 3.061 -2.312 1.00 1.00 C ATOM 174 CD PRO A 11 -2.964 3.505 -1.075 1.00 1.00 C ATOM 0 HA PRO A 11 -1.535 0.746 0.027 1.00 1.00 H new ATOM 0 HB2 PRO A 11 -1.039 1.203 -2.600 1.00 1.00 H new ATOM 0 HB3 PRO A 11 -2.697 0.935 -2.098 1.00 1.00 H new ATOM 0 HG2 PRO A 11 -1.283 3.663 -2.464 1.00 1.00 H new ATOM 0 HG3 PRO A 11 -2.774 3.139 -3.222 1.00 1.00 H new ATOM 0 HD2 PRO A 11 -2.928 4.586 -0.939 1.00 1.00 H new ATOM 0 HD3 PRO A 11 -4.016 3.227 -1.141 1.00 1.00 H new ATOM 182 N ASP A 12 0.701 2.579 -1.301 1.00 1.00 N ATOM 183 CA ASP A 12 2.155 2.950 -1.324 1.00 1.00 C ATOM 184 C ASP A 12 2.988 1.867 -0.598 1.00 1.00 C ATOM 185 O ASP A 12 3.978 2.112 0.058 1.00 1.00 O ATOM 186 CB ASP A 12 2.265 4.323 -0.647 1.00 1.00 C ATOM 187 CG ASP A 12 3.476 5.116 -1.174 1.00 1.00 C ATOM 188 OD1 ASP A 12 4.582 4.614 -1.055 1.00 1.00 O ATOM 189 OD2 ASP A 12 3.216 6.197 -1.675 1.00 1.00 O ATOM 0 H ASP A 12 0.215 2.835 -2.160 1.00 1.00 H new ATOM 0 HA ASP A 12 2.548 3.008 -2.339 1.00 1.00 H new ATOM 0 HB2 ASP A 12 1.352 4.891 -0.824 1.00 1.00 H new ATOM 0 HB3 ASP A 12 2.356 4.192 0.431 1.00 1.00 H new ATOM 194 N CYS A 13 2.484 0.684 -0.801 1.00 1.00 N ATOM 195 CA CYS A 13 3.048 -0.576 -0.238 1.00 1.00 C ATOM 196 C CYS A 13 2.408 -1.835 -0.888 1.00 1.00 C ATOM 197 O CYS A 13 3.010 -2.889 -0.869 1.00 1.00 O ATOM 198 CB CYS A 13 2.793 -0.596 1.264 1.00 1.00 C ATOM 199 SG CYS A 13 3.755 -1.801 2.212 1.00 1.00 S ATOM 0 H CYS A 13 1.652 0.532 -1.370 1.00 1.00 H new ATOM 0 HA CYS A 13 4.117 -0.601 -0.450 1.00 1.00 H new ATOM 0 HB2 CYS A 13 2.999 0.398 1.661 1.00 1.00 H new ATOM 0 HB3 CYS A 13 1.734 -0.793 1.431 1.00 1.00 H new ATOM 204 N TYR A 14 1.217 -1.699 -1.438 1.00 1.00 N ATOM 205 CA TYR A 14 0.471 -2.815 -2.108 1.00 1.00 C ATOM 206 C TYR A 14 1.369 -3.739 -2.908 1.00 1.00 C ATOM 207 O TYR A 14 1.367 -4.927 -2.679 1.00 1.00 O ATOM 208 CB TYR A 14 -0.570 -2.192 -3.038 1.00 1.00 C ATOM 209 CG TYR A 14 -1.895 -1.815 -2.328 1.00 1.00 C ATOM 210 CD1 TYR A 14 -2.028 -1.782 -0.951 1.00 1.00 C ATOM 211 CD2 TYR A 14 -2.998 -1.502 -3.101 1.00 1.00 C ATOM 212 CE1 TYR A 14 -3.229 -1.448 -0.369 1.00 1.00 C ATOM 213 CE2 TYR A 14 -4.200 -1.167 -2.517 1.00 1.00 C ATOM 214 CZ TYR A 14 -4.325 -1.138 -1.143 1.00 1.00 C ATOM 215 OH TYR A 14 -5.525 -0.804 -0.552 1.00 1.00 O ATOM 0 H TYR A 14 0.711 -0.813 -1.447 1.00 1.00 H new ATOM 0 HA TYR A 14 0.011 -3.426 -1.331 1.00 1.00 H new ATOM 0 HB2 TYR A 14 -0.146 -1.298 -3.496 1.00 1.00 H new ATOM 0 HB3 TYR A 14 -0.787 -2.891 -3.846 1.00 1.00 H new ATOM 0 HD1 TYR A 14 -1.180 -2.021 -0.327 1.00 1.00 H new ATOM 0 HD2 TYR A 14 -2.916 -1.520 -4.178 1.00 1.00 H new ATOM 0 HE1 TYR A 14 -3.313 -1.429 0.708 1.00 1.00 H new ATOM 0 HE2 TYR A 14 -5.050 -0.926 -3.138 1.00 1.00 H new ATOM 0 HH TYR A 14 -6.190 -0.614 -1.246 1.00 1.00 H new ATOM 225 N SER A 15 2.089 -3.162 -3.830 1.00 1.00 N ATOM 226 CA SER A 15 3.030 -3.953 -4.689 1.00 1.00 C ATOM 227 C SER A 15 3.850 -4.911 -3.800 1.00 1.00 C ATOM 228 O SER A 15 3.898 -6.106 -4.023 1.00 1.00 O ATOM 229 CB SER A 15 3.958 -2.979 -5.427 1.00 1.00 C ATOM 230 OG SER A 15 4.788 -3.813 -6.226 1.00 1.00 O ATOM 0 H SER A 15 2.068 -2.162 -4.031 1.00 1.00 H new ATOM 0 HA SER A 15 2.475 -4.544 -5.418 1.00 1.00 H new ATOM 0 HB2 SER A 15 3.391 -2.279 -6.041 1.00 1.00 H new ATOM 0 HB3 SER A 15 4.547 -2.386 -4.728 1.00 1.00 H new ATOM 0 HG SER A 15 5.415 -3.259 -6.735 1.00 1.00 H new ATOM 236 N ALA A 16 4.459 -4.315 -2.804 1.00 1.00 N ATOM 237 CA ALA A 16 5.304 -5.073 -1.827 1.00 1.00 C ATOM 238 C ALA A 16 4.504 -6.131 -1.067 1.00 1.00 C ATOM 239 O ALA A 16 4.972 -7.226 -0.832 1.00 1.00 O ATOM 240 CB ALA A 16 5.929 -4.082 -0.828 1.00 1.00 C ATOM 0 H ALA A 16 4.405 -3.313 -2.623 1.00 1.00 H new ATOM 0 HA ALA A 16 6.080 -5.594 -2.389 1.00 1.00 H new ATOM 0 HB1 ALA A 16 6.546 -4.626 -0.113 1.00 1.00 H new ATOM 0 HB2 ALA A 16 6.546 -3.363 -1.367 1.00 1.00 H new ATOM 0 HB3 ALA A 16 5.138 -3.554 -0.296 1.00 1.00 H new ATOM 246 N CYS A 17 3.303 -5.763 -0.717 1.00 1.00 N ATOM 247 CA CYS A 17 2.387 -6.639 0.016 1.00 1.00 C ATOM 248 C CYS A 17 1.956 -7.768 -0.905 1.00 1.00 C ATOM 249 O CYS A 17 1.631 -8.846 -0.464 1.00 1.00 O ATOM 250 CB CYS A 17 1.256 -5.758 0.441 1.00 1.00 C ATOM 251 SG CYS A 17 1.538 -4.592 1.797 1.00 1.00 S ATOM 0 H CYS A 17 2.915 -4.843 -0.927 1.00 1.00 H new ATOM 0 HA CYS A 17 2.829 -7.113 0.893 1.00 1.00 H new ATOM 0 HB2 CYS A 17 0.936 -5.185 -0.429 1.00 1.00 H new ATOM 0 HB3 CYS A 17 0.422 -6.401 0.723 1.00 1.00 H new ATOM 256 N LYS A 18 1.938 -7.493 -2.178 1.00 1.00 N ATOM 257 CA LYS A 18 1.549 -8.525 -3.153 1.00 1.00 C ATOM 258 C LYS A 18 2.683 -9.546 -3.201 1.00 1.00 C ATOM 259 O LYS A 18 2.460 -10.730 -3.047 1.00 1.00 O ATOM 260 CB LYS A 18 1.352 -7.886 -4.524 1.00 1.00 C ATOM 261 CG LYS A 18 0.797 -8.953 -5.504 1.00 1.00 C ATOM 262 CD LYS A 18 0.186 -8.274 -6.739 1.00 1.00 C ATOM 263 CE LYS A 18 -1.145 -7.627 -6.339 1.00 1.00 C ATOM 264 NZ LYS A 18 -1.690 -6.847 -7.479 1.00 1.00 N ATOM 0 H LYS A 18 2.180 -6.587 -2.580 1.00 1.00 H new ATOM 0 HA LYS A 18 0.613 -9.006 -2.867 1.00 1.00 H new ATOM 0 HB2 LYS A 18 0.661 -7.046 -4.452 1.00 1.00 H new ATOM 0 HB3 LYS A 18 2.298 -7.490 -4.894 1.00 1.00 H new ATOM 0 HG2 LYS A 18 1.597 -9.627 -5.810 1.00 1.00 H new ATOM 0 HG3 LYS A 18 0.042 -9.560 -5.003 1.00 1.00 H new ATOM 0 HD2 LYS A 18 0.869 -7.521 -7.132 1.00 1.00 H new ATOM 0 HD3 LYS A 18 0.027 -9.005 -7.532 1.00 1.00 H new ATOM 0 HE2 LYS A 18 -1.857 -8.396 -6.039 1.00 1.00 H new ATOM 0 HE3 LYS A 18 -0.998 -6.975 -5.478 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 -2.592 -6.411 -7.201 1.00 1.00 H new ATOM 0 HZ2 LYS A 18 -1.014 -6.103 -7.746 1.00 1.00 H new ATOM 0 HZ3 LYS A 18 -1.846 -7.480 -8.289 1.00 1.00 H new ATOM 278 N LYS A 19 3.871 -9.036 -3.418 1.00 1.00 N ATOM 279 CA LYS A 19 5.043 -9.974 -3.480 1.00 1.00 C ATOM 280 C LYS A 19 5.449 -10.593 -2.124 1.00 1.00 C ATOM 281 O LYS A 19 6.115 -11.610 -2.113 1.00 1.00 O ATOM 282 CB LYS A 19 6.284 -9.261 -4.103 1.00 1.00 C ATOM 283 CG LYS A 19 6.615 -7.926 -3.465 1.00 1.00 C ATOM 284 CD LYS A 19 7.979 -7.456 -4.013 1.00 1.00 C ATOM 285 CE LYS A 19 8.241 -6.037 -3.523 1.00 1.00 C ATOM 286 NZ LYS A 19 9.571 -5.562 -3.986 1.00 1.00 N ATOM 0 H LYS A 19 4.080 -8.047 -3.551 1.00 1.00 H new ATOM 0 HA LYS A 19 4.707 -10.798 -4.109 1.00 1.00 H new ATOM 0 HB2 LYS A 19 7.149 -9.918 -4.015 1.00 1.00 H new ATOM 0 HB3 LYS A 19 6.106 -9.109 -5.168 1.00 1.00 H new ATOM 0 HG2 LYS A 19 5.841 -7.193 -3.693 1.00 1.00 H new ATOM 0 HG3 LYS A 19 6.654 -8.022 -2.380 1.00 1.00 H new ATOM 0 HD2 LYS A 19 8.772 -8.124 -3.676 1.00 1.00 H new ATOM 0 HD3 LYS A 19 7.979 -7.485 -5.103 1.00 1.00 H new ATOM 0 HE2 LYS A 19 7.462 -5.370 -3.891 1.00 1.00 H new ATOM 0 HE3 LYS A 19 8.197 -6.008 -2.434 1.00 1.00 H new ATOM 0 HZ1 LYS A 19 9.733 -4.594 -3.643 1.00 1.00 H new ATOM 0 HZ2 LYS A 19 10.312 -6.189 -3.614 1.00 1.00 H new ATOM 0 HZ3 LYS A 19 9.600 -5.570 -5.026 1.00 1.00 H new ATOM 300 N LEU A 20 5.050 -9.988 -1.026 1.00 1.00 N ATOM 301 CA LEU A 20 5.406 -10.535 0.326 1.00 1.00 C ATOM 302 C LEU A 20 4.225 -11.209 1.039 1.00 1.00 C ATOM 303 O LEU A 20 4.422 -12.169 1.760 1.00 1.00 O ATOM 304 CB LEU A 20 5.928 -9.405 1.262 1.00 1.00 C ATOM 305 CG LEU A 20 7.466 -9.147 1.160 1.00 1.00 C ATOM 306 CD1 LEU A 20 8.281 -10.402 1.567 1.00 1.00 C ATOM 307 CD2 LEU A 20 7.892 -8.693 -0.238 1.00 1.00 C ATOM 0 H LEU A 20 4.491 -9.135 -1.009 1.00 1.00 H new ATOM 0 HA LEU A 20 6.177 -11.282 0.137 1.00 1.00 H new ATOM 0 HB2 LEU A 20 5.400 -8.481 1.027 1.00 1.00 H new ATOM 0 HB3 LEU A 20 5.681 -9.660 2.293 1.00 1.00 H new ATOM 0 HG LEU A 20 7.681 -8.339 1.859 1.00 1.00 H new ATOM 0 HD11 LEU A 20 9.346 -10.187 1.484 1.00 1.00 H new ATOM 0 HD12 LEU A 20 8.044 -10.672 2.596 1.00 1.00 H new ATOM 0 HD13 LEU A 20 8.026 -11.231 0.907 1.00 1.00 H new ATOM 0 HD21 LEU A 20 8.969 -8.528 -0.254 1.00 1.00 H new ATOM 0 HD22 LEU A 20 7.632 -9.462 -0.965 1.00 1.00 H new ATOM 0 HD23 LEU A 20 7.379 -7.765 -0.491 1.00 1.00 H new ATOM 319 N VAL A 21 3.043 -10.694 0.823 1.00 1.00 N ATOM 320 CA VAL A 21 1.813 -11.264 1.475 1.00 1.00 C ATOM 321 C VAL A 21 0.971 -12.026 0.438 1.00 1.00 C ATOM 322 O VAL A 21 0.312 -12.983 0.794 1.00 1.00 O ATOM 323 CB VAL A 21 0.960 -10.108 2.103 1.00 1.00 C ATOM 324 CG1 VAL A 21 -0.158 -10.695 2.983 1.00 1.00 C ATOM 325 CG2 VAL A 21 1.855 -9.191 2.964 1.00 1.00 C ATOM 0 H VAL A 21 2.869 -9.893 0.216 1.00 1.00 H new ATOM 0 HA VAL A 21 2.118 -11.954 2.262 1.00 1.00 H new ATOM 0 HB VAL A 21 0.519 -9.526 1.294 1.00 1.00 H new ATOM 0 HG11 VAL A 21 -0.745 -9.884 3.415 1.00 1.00 H new ATOM 0 HG12 VAL A 21 -0.805 -11.328 2.375 1.00 1.00 H new ATOM 0 HG13 VAL A 21 0.283 -11.289 3.783 1.00 1.00 H new ATOM 0 HG21 VAL A 21 1.251 -8.392 3.394 1.00 1.00 H new ATOM 0 HG22 VAL A 21 2.309 -9.774 3.765 1.00 1.00 H new ATOM 0 HG23 VAL A 21 2.638 -8.758 2.341 1.00 1.00 H new ATOM 335 N GLY A 22 1.018 -11.592 -0.794 1.00 1.00 N ATOM 336 CA GLY A 22 0.237 -12.264 -1.870 1.00 1.00 C ATOM 337 C GLY A 22 -0.630 -11.323 -2.710 1.00 1.00 C ATOM 338 O GLY A 22 -0.785 -11.550 -3.895 1.00 1.00 O ATOM 0 H GLY A 22 1.571 -10.792 -1.102 1.00 1.00 H new ATOM 0 HA2 GLY A 22 0.929 -12.786 -2.531 1.00 1.00 H new ATOM 0 HA3 GLY A 22 -0.404 -13.020 -1.417 1.00 1.00 H new ATOM 342 N LYS A 23 -1.172 -10.301 -2.091 1.00 1.00 N ATOM 343 CA LYS A 23 -2.052 -9.326 -2.823 1.00 1.00 C ATOM 344 C LYS A 23 -1.750 -7.861 -2.479 1.00 1.00 C ATOM 345 O LYS A 23 -1.011 -7.568 -1.558 1.00 1.00 O ATOM 346 CB LYS A 23 -3.534 -9.620 -2.489 1.00 1.00 C ATOM 347 CG LYS A 23 -3.963 -10.995 -3.061 1.00 1.00 C ATOM 348 CD LYS A 23 -5.448 -11.298 -2.721 1.00 1.00 C ATOM 349 CE LYS A 23 -6.409 -10.306 -3.419 1.00 1.00 C ATOM 350 NZ LYS A 23 -7.823 -10.654 -3.097 1.00 1.00 N ATOM 0 H LYS A 23 -1.043 -10.096 -1.100 1.00 1.00 H new ATOM 0 HA LYS A 23 -1.850 -9.459 -3.886 1.00 1.00 H new ATOM 0 HB2 LYS A 23 -3.677 -9.610 -1.409 1.00 1.00 H new ATOM 0 HB3 LYS A 23 -4.168 -8.835 -2.902 1.00 1.00 H new ATOM 0 HG2 LYS A 23 -3.824 -11.003 -4.142 1.00 1.00 H new ATOM 0 HG3 LYS A 23 -3.325 -11.779 -2.652 1.00 1.00 H new ATOM 0 HD2 LYS A 23 -5.691 -12.316 -3.026 1.00 1.00 H new ATOM 0 HD3 LYS A 23 -5.592 -11.246 -1.642 1.00 1.00 H new ATOM 0 HE2 LYS A 23 -6.193 -9.288 -3.094 1.00 1.00 H new ATOM 0 HE3 LYS A 23 -6.255 -10.336 -4.498 1.00 1.00 H new ATOM 0 HZ1 LYS A 23 -8.462 -9.983 -3.570 1.00 1.00 H new ATOM 0 HZ2 LYS A 23 -8.027 -11.618 -3.428 1.00 1.00 H new ATOM 0 HZ3 LYS A 23 -7.967 -10.603 -2.068 1.00 1.00 H new ATOM 364 N ALA A 24 -2.350 -7.000 -3.267 1.00 1.00 N ATOM 365 CA ALA A 24 -2.214 -5.516 -3.118 1.00 1.00 C ATOM 366 C ALA A 24 -2.974 -5.019 -1.872 1.00 1.00 C ATOM 367 O ALA A 24 -3.982 -4.344 -1.978 1.00 1.00 O ATOM 368 CB ALA A 24 -2.766 -4.867 -4.405 1.00 1.00 C ATOM 0 H ALA A 24 -2.954 -7.279 -4.040 1.00 1.00 H new ATOM 0 HA ALA A 24 -1.169 -5.241 -2.979 1.00 1.00 H new ATOM 0 HB1 ALA A 24 -2.682 -3.783 -4.331 1.00 1.00 H new ATOM 0 HB2 ALA A 24 -2.193 -5.217 -5.264 1.00 1.00 H new ATOM 0 HB3 ALA A 24 -3.813 -5.142 -4.531 1.00 1.00 H new ATOM 374 N THR A 25 -2.463 -5.372 -0.721 1.00 1.00 N ATOM 375 CA THR A 25 -3.089 -4.970 0.572 1.00 1.00 C ATOM 376 C THR A 25 -2.104 -4.178 1.421 1.00 1.00 C ATOM 377 O THR A 25 -0.975 -3.956 1.043 1.00 1.00 O ATOM 378 CB THR A 25 -3.555 -6.267 1.308 1.00 1.00 C ATOM 379 OG1 THR A 25 -4.047 -5.911 2.592 1.00 1.00 O ATOM 380 CG2 THR A 25 -2.403 -7.255 1.586 1.00 1.00 C ATOM 0 H THR A 25 -1.618 -5.935 -0.622 1.00 1.00 H new ATOM 0 HA THR A 25 -3.947 -4.323 0.391 1.00 1.00 H new ATOM 0 HB THR A 25 -4.295 -6.734 0.658 1.00 1.00 H new ATOM 0 HG1 THR A 25 -4.344 -6.717 3.063 1.00 1.00 H new ATOM 0 HG21 THR A 25 -2.793 -8.134 2.099 1.00 1.00 H new ATOM 0 HG22 THR A 25 -1.948 -7.557 0.643 1.00 1.00 H new ATOM 0 HG23 THR A 25 -1.653 -6.772 2.213 1.00 1.00 H new ATOM 388 N GLY A 26 -2.605 -3.782 2.557 1.00 1.00 N ATOM 389 CA GLY A 26 -1.810 -2.993 3.544 1.00 1.00 C ATOM 390 C GLY A 26 -2.357 -1.577 3.717 1.00 1.00 C ATOM 391 O GLY A 26 -3.274 -1.166 3.033 1.00 1.00 O ATOM 0 H GLY A 26 -3.561 -3.978 2.852 1.00 1.00 H new ATOM 0 HA2 GLY A 26 -1.816 -3.504 4.507 1.00 1.00 H new ATOM 0 HA3 GLY A 26 -0.772 -2.943 3.216 1.00 1.00 H new ATOM 395 N LYS A 27 -1.758 -0.877 4.646 1.00 1.00 N ATOM 396 CA LYS A 27 -2.159 0.516 4.951 1.00 1.00 C ATOM 397 C LYS A 27 -0.967 1.470 5.030 1.00 1.00 C ATOM 398 O LYS A 27 0.170 1.082 4.940 1.00 1.00 O ATOM 399 CB LYS A 27 -2.939 0.523 6.293 1.00 1.00 C ATOM 400 CG LYS A 27 -4.398 0.028 6.095 1.00 1.00 C ATOM 401 CD LYS A 27 -5.379 1.199 5.773 1.00 1.00 C ATOM 402 CE LYS A 27 -5.045 1.965 4.471 1.00 1.00 C ATOM 403 NZ LYS A 27 -5.065 1.046 3.295 1.00 1.00 N ATOM 0 H LYS A 27 -0.989 -1.228 5.216 1.00 1.00 H new ATOM 0 HA LYS A 27 -2.788 0.874 4.136 1.00 1.00 H new ATOM 0 HB2 LYS A 27 -2.430 -0.115 7.016 1.00 1.00 H new ATOM 0 HB3 LYS A 27 -2.947 1.531 6.707 1.00 1.00 H new ATOM 0 HG2 LYS A 27 -4.426 -0.700 5.285 1.00 1.00 H new ATOM 0 HG3 LYS A 27 -4.731 -0.485 6.997 1.00 1.00 H new ATOM 0 HD2 LYS A 27 -6.391 0.800 5.698 1.00 1.00 H new ATOM 0 HD3 LYS A 27 -5.374 1.902 6.606 1.00 1.00 H new ATOM 0 HE2 LYS A 27 -5.765 2.769 4.322 1.00 1.00 H new ATOM 0 HE3 LYS A 27 -4.063 2.429 4.559 1.00 1.00 H new ATOM 0 HZ1 LYS A 27 -4.260 1.261 2.672 1.00 1.00 H new ATOM 0 HZ2 LYS A 27 -4.996 0.061 3.623 1.00 1.00 H new ATOM 0 HZ3 LYS A 27 -5.953 1.174 2.769 1.00 1.00 H new ATOM 417 N CYS A 28 -1.334 2.712 5.209 1.00 1.00 N ATOM 418 CA CYS A 28 -0.365 3.838 5.318 1.00 1.00 C ATOM 419 C CYS A 28 -0.511 4.361 6.737 1.00 1.00 C ATOM 420 O CYS A 28 -1.501 4.964 7.111 1.00 1.00 O ATOM 421 CB CYS A 28 -0.752 4.863 4.300 1.00 1.00 C ATOM 422 SG CYS A 28 0.345 6.244 3.928 1.00 1.00 S ATOM 0 H CYS A 28 -2.309 3.001 5.287 1.00 1.00 H new ATOM 0 HA CYS A 28 0.671 3.556 5.132 1.00 1.00 H new ATOM 0 HB2 CYS A 28 -0.932 4.334 3.364 1.00 1.00 H new ATOM 0 HB3 CYS A 28 -1.706 5.286 4.616 1.00 1.00 H new ATOM 427 N THR A 29 0.512 4.085 7.461 1.00 1.00 N ATOM 428 CA THR A 29 0.596 4.489 8.904 1.00 1.00 C ATOM 429 C THR A 29 1.873 5.269 9.177 1.00 1.00 C ATOM 430 O THR A 29 2.962 4.810 8.901 1.00 1.00 O ATOM 431 CB THR A 29 0.553 3.231 9.730 1.00 1.00 C ATOM 432 OG1 THR A 29 -0.696 2.647 9.414 1.00 1.00 O ATOM 433 CG2 THR A 29 0.512 3.471 11.233 1.00 1.00 C ATOM 0 H THR A 29 1.330 3.580 7.119 1.00 1.00 H new ATOM 0 HA THR A 29 -0.237 5.142 9.162 1.00 1.00 H new ATOM 0 HB THR A 29 1.445 2.644 9.512 1.00 1.00 H new ATOM 0 HG1 THR A 29 -0.874 1.904 10.027 1.00 1.00 H new ATOM 0 HG21 THR A 29 0.482 2.514 11.754 1.00 1.00 H new ATOM 0 HG22 THR A 29 1.401 4.023 11.538 1.00 1.00 H new ATOM 0 HG23 THR A 29 -0.377 4.049 11.485 1.00 1.00 H new ATOM 441 N ASN A 30 1.665 6.421 9.749 1.00 1.00 N ATOM 442 CA ASN A 30 2.759 7.375 10.109 1.00 1.00 C ATOM 443 C ASN A 30 3.776 7.530 8.959 1.00 1.00 C ATOM 444 O ASN A 30 4.974 7.588 9.157 1.00 1.00 O ATOM 445 CB ASN A 30 3.451 6.854 11.388 1.00 1.00 C ATOM 446 CG ASN A 30 2.467 6.858 12.567 1.00 1.00 C ATOM 447 OD1 ASN A 30 1.431 6.222 12.542 1.00 1.00 O ATOM 448 ND2 ASN A 30 2.754 7.566 13.626 1.00 1.00 N ATOM 0 H ASN A 30 0.734 6.758 9.995 1.00 1.00 H new ATOM 0 HA ASN A 30 2.335 8.363 10.288 1.00 1.00 H new ATOM 0 HB2 ASN A 30 3.825 5.844 11.221 1.00 1.00 H new ATOM 0 HB3 ASN A 30 4.313 7.478 11.623 1.00 1.00 H new ATOM 0 HD21 ASN A 30 2.112 7.581 14.419 1.00 1.00 H new ATOM 0 HD22 ASN A 30 3.620 8.104 13.660 1.00 1.00 H new ATOM 455 N GLY A 31 3.218 7.590 7.775 1.00 1.00 N ATOM 456 CA GLY A 31 4.001 7.740 6.522 1.00 1.00 C ATOM 457 C GLY A 31 4.949 6.561 6.281 1.00 1.00 C ATOM 458 O GLY A 31 5.974 6.699 5.644 1.00 1.00 O ATOM 0 H GLY A 31 2.210 7.538 7.627 1.00 1.00 H new ATOM 0 HA2 GLY A 31 3.317 7.831 5.678 1.00 1.00 H new ATOM 0 HA3 GLY A 31 4.578 8.664 6.566 1.00 1.00 H new ATOM 462 N ARG A 32 4.553 5.445 6.813 1.00 1.00 N ATOM 463 CA ARG A 32 5.301 4.159 6.713 1.00 1.00 C ATOM 464 C ARG A 32 4.267 3.083 6.417 1.00 1.00 C ATOM 465 O ARG A 32 3.093 3.265 6.646 1.00 1.00 O ATOM 466 CB ARG A 32 5.950 3.812 8.022 1.00 1.00 C ATOM 467 CG ARG A 32 6.943 4.899 8.456 1.00 1.00 C ATOM 468 CD ARG A 32 7.277 4.651 9.921 1.00 1.00 C ATOM 469 NE ARG A 32 8.478 5.465 10.276 1.00 1.00 N ATOM 470 CZ ARG A 32 9.565 4.867 10.688 1.00 1.00 C ATOM 471 NH1 ARG A 32 10.228 4.124 9.854 1.00 1.00 N ATOM 472 NH2 ARG A 32 9.947 5.037 11.924 1.00 1.00 N ATOM 0 H ARG A 32 3.687 5.366 7.347 1.00 1.00 H new ATOM 0 HA ARG A 32 6.072 4.237 5.947 1.00 1.00 H new ATOM 0 HB2 ARG A 32 5.185 3.688 8.788 1.00 1.00 H new ATOM 0 HB3 ARG A 32 6.468 2.857 7.932 1.00 1.00 H new ATOM 0 HG2 ARG A 32 7.845 4.861 7.845 1.00 1.00 H new ATOM 0 HG3 ARG A 32 6.509 5.890 8.324 1.00 1.00 H new ATOM 0 HD2 ARG A 32 6.433 4.925 10.554 1.00 1.00 H new ATOM 0 HD3 ARG A 32 7.473 3.592 10.091 1.00 1.00 H new ATOM 0 HE ARG A 32 8.450 6.482 10.197 1.00 1.00 H new ATOM 0 HH11 ARG A 32 9.898 4.015 8.895 1.00 1.00 H new ATOM 0 HH12 ARG A 32 11.078 3.650 10.158 1.00 1.00 H new ATOM 0 HH21 ARG A 32 9.400 5.628 12.550 1.00 1.00 H new ATOM 0 HH22 ARG A 32 10.792 4.579 12.264 1.00 1.00 H new ATOM 486 N CYS A 33 4.734 1.979 5.910 1.00 1.00 N ATOM 487 CA CYS A 33 3.778 0.876 5.596 1.00 1.00 C ATOM 488 C CYS A 33 3.252 0.167 6.842 1.00 1.00 C ATOM 489 O CYS A 33 3.963 0.005 7.817 1.00 1.00 O ATOM 490 CB CYS A 33 4.413 -0.219 4.768 1.00 1.00 C ATOM 491 SG CYS A 33 3.288 -1.494 4.155 1.00 1.00 S ATOM 0 H CYS A 33 5.715 1.791 5.702 1.00 1.00 H new ATOM 0 HA CYS A 33 2.975 1.380 5.059 1.00 1.00 H new ATOM 0 HB2 CYS A 33 4.912 0.240 3.914 1.00 1.00 H new ATOM 0 HB3 CYS A 33 5.186 -0.700 5.368 1.00 1.00 H new ATOM 496 N ASP A 34 2.013 -0.217 6.745 1.00 1.00 N ATOM 497 CA ASP A 34 1.313 -0.950 7.833 1.00 1.00 C ATOM 498 C ASP A 34 0.596 -2.107 7.135 1.00 1.00 C ATOM 499 O ASP A 34 -0.598 -2.054 6.946 1.00 1.00 O ATOM 500 CB ASP A 34 0.343 -0.002 8.508 1.00 1.00 C ATOM 501 CG ASP A 34 -0.441 -0.722 9.612 1.00 1.00 C ATOM 502 OD1 ASP A 34 0.199 -1.170 10.547 1.00 1.00 O ATOM 503 OD2 ASP A 34 -1.646 -0.786 9.463 1.00 1.00 O ATOM 0 H ASP A 34 1.434 -0.046 5.923 1.00 1.00 H new ATOM 0 HA ASP A 34 1.979 -1.328 8.608 1.00 1.00 H new ATOM 0 HB2 ASP A 34 0.887 0.841 8.933 1.00 1.00 H new ATOM 0 HB3 ASP A 34 -0.349 0.404 7.770 1.00 1.00 H new ATOM 508 N CYS A 35 1.339 -3.129 6.771 1.00 1.00 N ATOM 509 CA CYS A 35 0.698 -4.290 6.068 1.00 1.00 C ATOM 510 C CYS A 35 0.677 -5.546 6.963 1.00 1.00 C ATOM 511 O CYS A 35 0.688 -6.635 6.414 1.00 1.00 O ATOM 512 CB CYS A 35 1.517 -4.483 4.768 1.00 1.00 C ATOM 513 SG CYS A 35 0.894 -5.555 3.453 1.00 1.00 S ATOM 514 OXT CYS A 35 0.637 -5.342 8.162 1.00 1.00 O ATOM 0 H CYS A 35 2.344 -3.210 6.927 1.00 1.00 H new ATOM 0 HA CYS A 35 -0.351 -4.106 5.835 1.00 1.00 H new ATOM 0 HB2 CYS A 35 1.672 -3.495 4.334 1.00 1.00 H new ATOM 0 HB3 CYS A 35 2.497 -4.862 5.057 1.00 1.00 H new