USER MOD reduce.3.24.130724 H: found=0, std=0, add=247, rem=0, adj=9 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= -0.195 K(o=-0.2,f=-3.1) 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+ 167:sc= -0.0441 (180deg=-0.268) USER MOD Single : A 19 LYS NZ :NH3+ 166:sc= -0.0196 (180deg=-0.272) USER MOD Single : A 23 LYS NZ :NH3+ 164:sc= -0.0442 (180deg=-0.374) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0.31 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 THR OG1 : rot -154:sc= -0.639 USER MOD Single : A 30 ASN : amide:sc= -0.227 K(o=-0.23,f=1.2) USER MOD ----------------------------------------------------------------- ATOM 19 N VAL A 2 3.331 -4.772 8.547 1.00 1.00 N ATOM 20 CA VAL A 2 3.685 -3.329 8.690 1.00 1.00 C ATOM 21 C VAL A 2 5.185 -3.156 8.420 1.00 1.00 C ATOM 22 O VAL A 2 6.000 -3.752 9.096 1.00 1.00 O ATOM 23 CB VAL A 2 3.269 -2.890 10.133 1.00 1.00 C ATOM 24 CG1 VAL A 2 3.924 -3.762 11.238 1.00 1.00 C ATOM 25 CG2 VAL A 2 3.605 -1.403 10.401 1.00 1.00 C ATOM 0 HA VAL A 2 3.161 -2.697 7.973 1.00 1.00 H new ATOM 0 HB VAL A 2 2.189 -3.031 10.178 1.00 1.00 H new ATOM 0 HG11 VAL A 2 3.600 -3.412 12.218 1.00 1.00 H new ATOM 0 HG12 VAL A 2 3.624 -4.802 11.107 1.00 1.00 H new ATOM 0 HG13 VAL A 2 5.009 -3.686 11.166 1.00 1.00 H new ATOM 0 HG21 VAL A 2 3.300 -1.138 11.413 1.00 1.00 H new ATOM 0 HG22 VAL A 2 4.678 -1.247 10.292 1.00 1.00 H new ATOM 0 HG23 VAL A 2 3.073 -0.775 9.686 1.00 1.00 H new ATOM 35 N ILE A 3 5.505 -2.351 7.434 1.00 1.00 N ATOM 36 CA ILE A 3 6.953 -2.126 7.097 1.00 1.00 C ATOM 37 C ILE A 3 7.342 -0.673 6.855 1.00 1.00 C ATOM 38 O ILE A 3 6.518 0.206 6.726 1.00 1.00 O ATOM 39 CB ILE A 3 7.356 -2.936 5.820 1.00 1.00 C ATOM 40 CG1 ILE A 3 6.717 -2.360 4.525 1.00 1.00 C ATOM 41 CG2 ILE A 3 6.843 -4.361 5.999 1.00 1.00 C ATOM 42 CD1 ILE A 3 7.397 -2.974 3.290 1.00 1.00 C ATOM 0 H ILE A 3 4.837 -1.844 6.853 1.00 1.00 H new ATOM 0 HA ILE A 3 7.486 -2.465 7.985 1.00 1.00 H new ATOM 0 HB ILE A 3 8.439 -2.886 5.712 1.00 1.00 H new ATOM 0 HG12 ILE A 3 5.649 -2.576 4.508 1.00 1.00 H new ATOM 0 HG13 ILE A 3 6.823 -1.275 4.508 1.00 1.00 H new ATOM 0 HG21 ILE A 3 7.107 -4.955 5.124 1.00 1.00 H new ATOM 0 HG22 ILE A 3 7.295 -4.802 6.887 1.00 1.00 H new ATOM 0 HG23 ILE A 3 5.759 -4.346 6.113 1.00 1.00 H new ATOM 0 HD11 ILE A 3 6.945 -2.567 2.386 1.00 1.00 H new ATOM 0 HD12 ILE A 3 8.460 -2.735 3.304 1.00 1.00 H new ATOM 0 HD13 ILE A 3 7.268 -4.056 3.304 1.00 1.00 H new ATOM 54 N GLY A 4 8.639 -0.527 6.791 1.00 1.00 N ATOM 55 CA GLY A 4 9.284 0.783 6.560 1.00 1.00 C ATOM 56 C GLY A 4 8.783 1.446 5.277 1.00 1.00 C ATOM 57 O GLY A 4 8.462 2.617 5.326 1.00 1.00 O ATOM 0 H GLY A 4 9.297 -1.299 6.895 1.00 1.00 H new ATOM 0 HA2 GLY A 4 9.088 1.439 7.408 1.00 1.00 H new ATOM 0 HA3 GLY A 4 10.364 0.651 6.502 1.00 1.00 H new ATOM 61 N GLN A 5 8.743 0.676 4.202 1.00 1.00 N ATOM 62 CA GLN A 5 8.277 1.167 2.853 1.00 1.00 C ATOM 63 C GLN A 5 7.404 2.419 2.945 1.00 1.00 C ATOM 64 O GLN A 5 6.199 2.329 3.083 1.00 1.00 O ATOM 65 CB GLN A 5 7.502 0.031 2.124 1.00 1.00 C ATOM 66 CG GLN A 5 6.893 0.460 0.758 1.00 1.00 C ATOM 67 CD GLN A 5 7.962 1.022 -0.186 1.00 1.00 C ATOM 68 OE1 GLN A 5 8.515 2.083 0.019 1.00 1.00 O ATOM 69 NE2 GLN A 5 8.282 0.334 -1.246 1.00 1.00 N ATOM 0 H GLN A 5 9.024 -0.305 4.207 1.00 1.00 H new ATOM 0 HA GLN A 5 9.166 1.443 2.285 1.00 1.00 H new ATOM 0 HB2 GLN A 5 8.177 -0.810 1.962 1.00 1.00 H new ATOM 0 HB3 GLN A 5 6.701 -0.323 2.773 1.00 1.00 H new ATOM 0 HG2 GLN A 5 6.408 -0.397 0.290 1.00 1.00 H new ATOM 0 HG3 GLN A 5 6.121 1.212 0.923 1.00 1.00 H new ATOM 0 HE21 GLN A 5 7.826 -0.559 -1.431 1.00 1.00 H new ATOM 0 HE22 GLN A 5 8.989 0.689 -1.890 1.00 1.00 H new ATOM 78 N ARG A 6 8.068 3.547 2.878 1.00 1.00 N ATOM 79 CA ARG A 6 7.373 4.866 2.953 1.00 1.00 C ATOM 80 C ARG A 6 6.049 4.873 2.178 1.00 1.00 C ATOM 81 O ARG A 6 5.945 4.282 1.123 1.00 1.00 O ATOM 82 CB ARG A 6 8.324 5.956 2.407 1.00 1.00 C ATOM 83 CG ARG A 6 8.649 5.701 0.921 1.00 1.00 C ATOM 84 CD ARG A 6 9.691 6.724 0.421 1.00 1.00 C ATOM 85 NE ARG A 6 10.936 6.578 1.235 1.00 1.00 N ATOM 86 CZ ARG A 6 12.058 6.225 0.667 1.00 1.00 C ATOM 87 NH1 ARG A 6 12.295 4.954 0.483 1.00 1.00 N ATOM 88 NH2 ARG A 6 12.904 7.150 0.306 1.00 1.00 N ATOM 0 H ARG A 6 9.081 3.608 2.773 1.00 1.00 H new ATOM 0 HA ARG A 6 7.123 5.066 3.995 1.00 1.00 H new ATOM 0 HB2 ARG A 6 7.864 6.937 2.521 1.00 1.00 H new ATOM 0 HB3 ARG A 6 9.245 5.967 2.989 1.00 1.00 H new ATOM 0 HG2 ARG A 6 9.032 4.689 0.793 1.00 1.00 H new ATOM 0 HG3 ARG A 6 7.740 5.775 0.324 1.00 1.00 H new ATOM 0 HD2 ARG A 6 9.908 6.557 -0.634 1.00 1.00 H new ATOM 0 HD3 ARG A 6 9.298 7.737 0.510 1.00 1.00 H new ATOM 0 HE ARG A 6 10.909 6.755 2.239 1.00 1.00 H new ATOM 0 HH11 ARG A 6 11.610 4.259 0.781 1.00 1.00 H new ATOM 0 HH12 ARG A 6 13.165 4.656 0.041 1.00 1.00 H new ATOM 0 HH21 ARG A 6 12.685 8.133 0.468 1.00 1.00 H new ATOM 0 HH22 ARG A 6 13.784 6.890 -0.139 1.00 1.00 H new ATOM 102 N CYS A 7 5.090 5.551 2.744 1.00 1.00 N ATOM 103 CA CYS A 7 3.750 5.640 2.104 1.00 1.00 C ATOM 104 C CYS A 7 3.334 7.094 1.904 1.00 1.00 C ATOM 105 O CYS A 7 3.881 7.990 2.520 1.00 1.00 O ATOM 106 CB CYS A 7 2.740 4.903 2.986 1.00 1.00 C ATOM 107 SG CYS A 7 2.428 5.544 4.645 1.00 1.00 S ATOM 0 H CYS A 7 5.179 6.051 3.629 1.00 1.00 H new ATOM 0 HA CYS A 7 3.786 5.176 1.118 1.00 1.00 H new ATOM 0 HB2 CYS A 7 1.789 4.879 2.454 1.00 1.00 H new ATOM 0 HB3 CYS A 7 3.076 3.871 3.086 1.00 1.00 H new ATOM 112 N TYR A 8 2.366 7.271 1.045 1.00 1.00 N ATOM 113 CA TYR A 8 1.818 8.621 0.724 1.00 1.00 C ATOM 114 C TYR A 8 0.359 8.507 1.164 1.00 1.00 C ATOM 115 O TYR A 8 -0.089 9.208 2.046 1.00 1.00 O ATOM 116 CB TYR A 8 1.957 8.838 -0.785 1.00 1.00 C ATOM 117 CG TYR A 8 1.827 10.330 -1.144 1.00 1.00 C ATOM 118 CD1 TYR A 8 0.660 11.030 -0.907 1.00 1.00 C ATOM 119 CD2 TYR A 8 2.895 10.998 -1.716 1.00 1.00 C ATOM 120 CE1 TYR A 8 0.557 12.365 -1.233 1.00 1.00 C ATOM 121 CE2 TYR A 8 2.792 12.336 -2.042 1.00 1.00 C ATOM 122 CZ TYR A 8 1.624 13.028 -1.804 1.00 1.00 C ATOM 123 OH TYR A 8 1.520 14.365 -2.128 1.00 1.00 O ATOM 0 H TYR A 8 1.918 6.509 0.536 1.00 1.00 H new ATOM 0 HA TYR A 8 2.316 9.461 1.208 1.00 1.00 H new ATOM 0 HB2 TYR A 8 2.923 8.462 -1.122 1.00 1.00 H new ATOM 0 HB3 TYR A 8 1.192 8.266 -1.310 1.00 1.00 H new ATOM 0 HD1 TYR A 8 -0.183 10.524 -0.460 1.00 1.00 H new ATOM 0 HD2 TYR A 8 3.817 10.469 -1.909 1.00 1.00 H new ATOM 0 HE1 TYR A 8 -0.364 12.895 -1.041 1.00 1.00 H new ATOM 0 HE2 TYR A 8 3.634 12.845 -2.487 1.00 1.00 H new ATOM 0 HH TYR A 8 2.364 14.673 -2.520 1.00 1.00 H new ATOM 133 N ARG A 9 -0.301 7.596 0.504 1.00 1.00 N ATOM 134 CA ARG A 9 -1.741 7.299 0.766 1.00 1.00 C ATOM 135 C ARG A 9 -1.777 5.844 1.234 1.00 1.00 C ATOM 136 O ARG A 9 -0.788 5.144 1.112 1.00 1.00 O ATOM 137 CB ARG A 9 -2.568 7.417 -0.521 1.00 1.00 C ATOM 138 CG ARG A 9 -2.316 8.737 -1.286 1.00 1.00 C ATOM 139 CD ARG A 9 -2.978 9.959 -0.611 1.00 1.00 C ATOM 140 NE ARG A 9 -2.395 10.196 0.737 1.00 1.00 N ATOM 141 CZ ARG A 9 -3.165 10.277 1.792 1.00 1.00 C ATOM 142 NH1 ARG A 9 -4.046 9.339 2.020 1.00 1.00 N ATOM 143 NH2 ARG A 9 -3.026 11.301 2.585 1.00 1.00 N ATOM 0 H ARG A 9 0.113 7.024 -0.233 1.00 1.00 H new ATOM 0 HA ARG A 9 -2.155 7.995 1.495 1.00 1.00 H new ATOM 0 HB2 ARG A 9 -2.335 6.576 -1.174 1.00 1.00 H new ATOM 0 HB3 ARG A 9 -3.627 7.344 -0.273 1.00 1.00 H new ATOM 0 HG2 ARG A 9 -1.242 8.908 -1.362 1.00 1.00 H new ATOM 0 HG3 ARG A 9 -2.696 8.640 -2.303 1.00 1.00 H new ATOM 0 HD2 ARG A 9 -2.840 10.843 -1.233 1.00 1.00 H new ATOM 0 HD3 ARG A 9 -4.052 9.795 -0.524 1.00 1.00 H new ATOM 0 HE ARG A 9 -1.385 10.296 0.840 1.00 1.00 H new ATOM 0 HH11 ARG A 9 -4.130 8.551 1.378 1.00 1.00 H new ATOM 0 HH12 ARG A 9 -4.650 9.395 2.840 1.00 1.00 H new ATOM 0 HH21 ARG A 9 -2.329 12.016 2.377 1.00 1.00 H new ATOM 0 HH22 ARG A 9 -3.614 11.388 3.414 1.00 1.00 H new ATOM 157 N SER A 10 -2.917 5.444 1.749 1.00 1.00 N ATOM 158 CA SER A 10 -3.124 4.044 2.255 1.00 1.00 C ATOM 159 C SER A 10 -2.277 2.984 1.520 1.00 1.00 C ATOM 160 O SER A 10 -1.560 2.257 2.175 1.00 1.00 O ATOM 161 CB SER A 10 -4.616 3.670 2.129 1.00 1.00 C ATOM 162 OG SER A 10 -5.270 4.567 3.015 1.00 1.00 O ATOM 0 H SER A 10 -3.736 6.045 1.843 1.00 1.00 H new ATOM 0 HA SER A 10 -2.798 4.041 3.295 1.00 1.00 H new ATOM 0 HB2 SER A 10 -4.972 3.789 1.106 1.00 1.00 H new ATOM 0 HB3 SER A 10 -4.793 2.632 2.410 1.00 1.00 H new ATOM 0 HG SER A 10 -6.235 4.399 2.997 1.00 1.00 H new ATOM 168 N PRO A 11 -2.371 2.916 0.207 1.00 1.00 N ATOM 169 CA PRO A 11 -1.484 2.038 -0.589 1.00 1.00 C ATOM 170 C PRO A 11 -0.009 2.479 -0.589 1.00 1.00 C ATOM 171 O PRO A 11 0.659 2.292 0.400 1.00 1.00 O ATOM 172 CB PRO A 11 -2.141 2.054 -1.982 1.00 1.00 C ATOM 173 CG PRO A 11 -2.677 3.499 -2.057 1.00 1.00 C ATOM 174 CD PRO A 11 -3.324 3.648 -0.678 1.00 1.00 C ATOM 0 HA PRO A 11 -1.408 1.033 -0.175 1.00 1.00 H new ATOM 0 HB2 PRO A 11 -1.424 1.841 -2.775 1.00 1.00 H new ATOM 0 HB3 PRO A 11 -2.939 1.316 -2.067 1.00 1.00 H new ATOM 0 HG2 PRO A 11 -1.881 4.225 -2.219 1.00 1.00 H new ATOM 0 HG3 PRO A 11 -3.396 3.630 -2.865 1.00 1.00 H new ATOM 0 HD2 PRO A 11 -3.425 4.694 -0.388 1.00 1.00 H new ATOM 0 HD3 PRO A 11 -4.322 3.211 -0.649 1.00 1.00 H new ATOM 182 N ASP A 12 0.425 3.049 -1.685 1.00 1.00 N ATOM 183 CA ASP A 12 1.835 3.534 -1.887 1.00 1.00 C ATOM 184 C ASP A 12 2.839 2.530 -1.255 1.00 1.00 C ATOM 185 O ASP A 12 3.916 2.863 -0.800 1.00 1.00 O ATOM 186 CB ASP A 12 1.941 4.932 -1.235 1.00 1.00 C ATOM 187 CG ASP A 12 3.167 5.689 -1.794 1.00 1.00 C ATOM 188 OD1 ASP A 12 3.093 6.036 -2.962 1.00 1.00 O ATOM 189 OD2 ASP A 12 4.107 5.885 -1.042 1.00 1.00 O ATOM 0 H ASP A 12 -0.174 3.208 -2.495 1.00 1.00 H new ATOM 0 HA ASP A 12 2.080 3.605 -2.947 1.00 1.00 H new ATOM 0 HB2 ASP A 12 1.033 5.502 -1.430 1.00 1.00 H new ATOM 0 HB3 ASP A 12 2.029 4.831 -0.153 1.00 1.00 H new ATOM 194 N CYS A 13 2.374 1.306 -1.293 1.00 1.00 N ATOM 195 CA CYS A 13 3.086 0.099 -0.769 1.00 1.00 C ATOM 196 C CYS A 13 2.438 -1.242 -1.204 1.00 1.00 C ATOM 197 O CYS A 13 3.080 -2.267 -1.073 1.00 1.00 O ATOM 198 CB CYS A 13 3.104 0.165 0.744 1.00 1.00 C ATOM 199 SG CYS A 13 3.901 -1.210 1.602 1.00 1.00 S ATOM 0 H CYS A 13 1.464 1.083 -1.696 1.00 1.00 H new ATOM 0 HA CYS A 13 4.092 0.115 -1.189 1.00 1.00 H new ATOM 0 HB2 CYS A 13 3.604 1.087 1.039 1.00 1.00 H new ATOM 0 HB3 CYS A 13 2.074 0.235 1.095 1.00 1.00 H new ATOM 204 N TYR A 14 1.216 -1.224 -1.695 1.00 1.00 N ATOM 205 CA TYR A 14 0.491 -2.456 -2.144 1.00 1.00 C ATOM 206 C TYR A 14 1.379 -3.460 -2.858 1.00 1.00 C ATOM 207 O TYR A 14 1.485 -4.588 -2.426 1.00 1.00 O ATOM 208 CB TYR A 14 -0.650 -2.024 -3.084 1.00 1.00 C ATOM 209 CG TYR A 14 -1.935 -1.567 -2.348 1.00 1.00 C ATOM 210 CD1 TYR A 14 -1.964 -1.277 -0.998 1.00 1.00 C ATOM 211 CD2 TYR A 14 -3.107 -1.446 -3.071 1.00 1.00 C ATOM 212 CE1 TYR A 14 -3.134 -0.882 -0.391 1.00 1.00 C ATOM 213 CE2 TYR A 14 -4.278 -1.051 -2.459 1.00 1.00 C ATOM 214 CZ TYR A 14 -4.299 -0.765 -1.111 1.00 1.00 C ATOM 215 OH TYR A 14 -5.467 -0.369 -0.493 1.00 1.00 O ATOM 0 H TYR A 14 0.673 -0.368 -1.805 1.00 1.00 H new ATOM 0 HA TYR A 14 0.117 -2.960 -1.253 1.00 1.00 H new ATOM 0 HB2 TYR A 14 -0.297 -1.210 -3.717 1.00 1.00 H new ATOM 0 HB3 TYR A 14 -0.898 -2.856 -3.744 1.00 1.00 H new ATOM 0 HD1 TYR A 14 -1.060 -1.361 -0.413 1.00 1.00 H new ATOM 0 HD2 TYR A 14 -3.106 -1.664 -4.129 1.00 1.00 H new ATOM 0 HE1 TYR A 14 -3.137 -0.661 0.666 1.00 1.00 H new ATOM 0 HE2 TYR A 14 -5.184 -0.965 -3.040 1.00 1.00 H new ATOM 0 HH TYR A 14 -6.192 -0.339 -1.152 1.00 1.00 H new ATOM 225 N SER A 15 1.974 -3.014 -3.924 1.00 1.00 N ATOM 226 CA SER A 15 2.885 -3.885 -4.736 1.00 1.00 C ATOM 227 C SER A 15 3.842 -4.668 -3.826 1.00 1.00 C ATOM 228 O SER A 15 4.002 -5.865 -3.964 1.00 1.00 O ATOM 229 CB SER A 15 3.682 -2.999 -5.707 1.00 1.00 C ATOM 230 OG SER A 15 4.466 -3.916 -6.457 1.00 1.00 O ATOM 0 H SER A 15 1.870 -2.064 -4.280 1.00 1.00 H new ATOM 0 HA SER A 15 2.290 -4.606 -5.296 1.00 1.00 H new ATOM 0 HB2 SER A 15 3.020 -2.421 -6.352 1.00 1.00 H new ATOM 0 HB3 SER A 15 4.308 -2.285 -5.171 1.00 1.00 H new ATOM 0 HG SER A 15 5.009 -3.425 -7.108 1.00 1.00 H new ATOM 236 N ALA A 16 4.442 -3.945 -2.915 1.00 1.00 N ATOM 237 CA ALA A 16 5.401 -4.578 -1.958 1.00 1.00 C ATOM 238 C ALA A 16 4.643 -5.607 -1.109 1.00 1.00 C ATOM 239 O ALA A 16 5.028 -6.756 -1.029 1.00 1.00 O ATOM 240 CB ALA A 16 6.018 -3.493 -1.055 1.00 1.00 C ATOM 0 H ALA A 16 4.309 -2.941 -2.792 1.00 1.00 H new ATOM 0 HA ALA A 16 6.203 -5.076 -2.503 1.00 1.00 H new ATOM 0 HB1 ALA A 16 6.717 -3.954 -0.357 1.00 1.00 H new ATOM 0 HB2 ALA A 16 6.547 -2.765 -1.670 1.00 1.00 H new ATOM 0 HB3 ALA A 16 5.227 -2.991 -0.497 1.00 1.00 H new ATOM 246 N CYS A 17 3.577 -5.144 -0.507 1.00 1.00 N ATOM 247 CA CYS A 17 2.721 -6.019 0.350 1.00 1.00 C ATOM 248 C CYS A 17 2.377 -7.309 -0.394 1.00 1.00 C ATOM 249 O CYS A 17 2.357 -8.377 0.165 1.00 1.00 O ATOM 250 CB CYS A 17 1.424 -5.294 0.710 1.00 1.00 C ATOM 251 SG CYS A 17 0.353 -6.099 1.929 1.00 1.00 S ATOM 0 H CYS A 17 3.258 -4.178 -0.575 1.00 1.00 H new ATOM 0 HA CYS A 17 3.273 -6.257 1.259 1.00 1.00 H new ATOM 0 HB2 CYS A 17 1.681 -4.303 1.085 1.00 1.00 H new ATOM 0 HB3 CYS A 17 0.850 -5.150 -0.205 1.00 1.00 H new ATOM 256 N LYS A 18 2.111 -7.188 -1.664 1.00 1.00 N ATOM 257 CA LYS A 18 1.773 -8.376 -2.484 1.00 1.00 C ATOM 258 C LYS A 18 3.015 -9.259 -2.546 1.00 1.00 C ATOM 259 O LYS A 18 2.965 -10.453 -2.335 1.00 1.00 O ATOM 260 CB LYS A 18 1.379 -7.898 -3.879 1.00 1.00 C ATOM 261 CG LYS A 18 0.904 -9.068 -4.764 1.00 1.00 C ATOM 262 CD LYS A 18 0.590 -8.575 -6.201 1.00 1.00 C ATOM 263 CE LYS A 18 1.848 -7.989 -6.892 1.00 1.00 C ATOM 264 NZ LYS A 18 2.947 -8.997 -6.928 1.00 1.00 N ATOM 0 H LYS A 18 2.114 -6.304 -2.172 1.00 1.00 H new ATOM 0 HA LYS A 18 0.944 -8.942 -2.060 1.00 1.00 H new ATOM 0 HB2 LYS A 18 0.585 -7.155 -3.800 1.00 1.00 H new ATOM 0 HB3 LYS A 18 2.230 -7.406 -4.350 1.00 1.00 H new ATOM 0 HG2 LYS A 18 1.673 -9.840 -4.799 1.00 1.00 H new ATOM 0 HG3 LYS A 18 0.015 -9.523 -4.328 1.00 1.00 H new ATOM 0 HD2 LYS A 18 0.202 -9.403 -6.794 1.00 1.00 H new ATOM 0 HD3 LYS A 18 -0.192 -7.816 -6.163 1.00 1.00 H new ATOM 0 HE2 LYS A 18 1.600 -7.678 -7.907 1.00 1.00 H new ATOM 0 HE3 LYS A 18 2.181 -7.099 -6.358 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 3.692 -8.675 -7.578 1.00 1.00 H new ATOM 0 HZ2 LYS A 18 3.345 -9.111 -5.974 1.00 1.00 H new ATOM 0 HZ3 LYS A 18 2.571 -9.909 -7.258 1.00 1.00 H new ATOM 278 N LYS A 19 4.097 -8.592 -2.841 1.00 1.00 N ATOM 279 CA LYS A 19 5.422 -9.275 -2.951 1.00 1.00 C ATOM 280 C LYS A 19 5.943 -9.745 -1.576 1.00 1.00 C ATOM 281 O LYS A 19 6.893 -10.500 -1.520 1.00 1.00 O ATOM 282 CB LYS A 19 6.421 -8.293 -3.593 1.00 1.00 C ATOM 283 CG LYS A 19 5.998 -8.017 -5.060 1.00 1.00 C ATOM 284 CD LYS A 19 6.868 -6.895 -5.683 1.00 1.00 C ATOM 285 CE LYS A 19 8.355 -7.303 -5.763 1.00 1.00 C ATOM 286 NZ LYS A 19 8.517 -8.525 -6.604 1.00 1.00 N ATOM 0 H LYS A 19 4.121 -7.587 -3.013 1.00 1.00 H new ATOM 0 HA LYS A 19 5.310 -10.166 -3.569 1.00 1.00 H new ATOM 0 HB2 LYS A 19 6.446 -7.361 -3.028 1.00 1.00 H new ATOM 0 HB3 LYS A 19 7.428 -8.710 -3.565 1.00 1.00 H new ATOM 0 HG2 LYS A 19 6.096 -8.929 -5.649 1.00 1.00 H new ATOM 0 HG3 LYS A 19 4.947 -7.729 -5.092 1.00 1.00 H new ATOM 0 HD2 LYS A 19 6.500 -6.662 -6.682 1.00 1.00 H new ATOM 0 HD3 LYS A 19 6.771 -5.987 -5.088 1.00 1.00 H new ATOM 0 HE2 LYS A 19 8.941 -6.485 -6.183 1.00 1.00 H new ATOM 0 HE3 LYS A 19 8.741 -7.490 -4.761 1.00 1.00 H new ATOM 0 HZ1 LYS A 19 9.521 -8.650 -6.844 1.00 1.00 H new ATOM 0 HZ2 LYS A 19 8.181 -9.356 -6.077 1.00 1.00 H new ATOM 0 HZ3 LYS A 19 7.962 -8.421 -7.478 1.00 1.00 H new ATOM 300 N LEU A 20 5.316 -9.292 -0.515 1.00 1.00 N ATOM 301 CA LEU A 20 5.745 -9.688 0.862 1.00 1.00 C ATOM 302 C LEU A 20 4.826 -10.722 1.533 1.00 1.00 C ATOM 303 O LEU A 20 5.309 -11.741 1.988 1.00 1.00 O ATOM 304 CB LEU A 20 5.811 -8.414 1.727 1.00 1.00 C ATOM 305 CG LEU A 20 6.962 -7.489 1.239 1.00 1.00 C ATOM 306 CD1 LEU A 20 6.795 -6.111 1.891 1.00 1.00 C ATOM 307 CD2 LEU A 20 8.330 -8.069 1.678 1.00 1.00 C ATOM 0 H LEU A 20 4.517 -8.658 -0.547 1.00 1.00 H new ATOM 0 HA LEU A 20 6.718 -10.172 0.773 1.00 1.00 H new ATOM 0 HB2 LEU A 20 4.861 -7.882 1.676 1.00 1.00 H new ATOM 0 HB3 LEU A 20 5.970 -8.683 2.771 1.00 1.00 H new ATOM 0 HG LEU A 20 6.926 -7.414 0.152 1.00 1.00 H new ATOM 0 HD11 LEU A 20 7.596 -5.451 1.558 1.00 1.00 H new ATOM 0 HD12 LEU A 20 5.833 -5.687 1.604 1.00 1.00 H new ATOM 0 HD13 LEU A 20 6.837 -6.214 2.975 1.00 1.00 H new ATOM 0 HD21 LEU A 20 9.130 -7.415 1.332 1.00 1.00 H new ATOM 0 HD22 LEU A 20 8.363 -8.139 2.765 1.00 1.00 H new ATOM 0 HD23 LEU A 20 8.460 -9.061 1.246 1.00 1.00 H new ATOM 319 N VAL A 21 3.546 -10.452 1.580 1.00 1.00 N ATOM 320 CA VAL A 21 2.567 -11.367 2.201 1.00 1.00 C ATOM 321 C VAL A 21 1.668 -12.061 1.163 1.00 1.00 C ATOM 322 O VAL A 21 1.043 -13.045 1.499 1.00 1.00 O ATOM 323 CB VAL A 21 1.721 -10.549 3.207 1.00 1.00 C ATOM 324 CG1 VAL A 21 2.554 -10.285 4.482 1.00 1.00 C ATOM 325 CG2 VAL A 21 1.249 -9.190 2.659 1.00 1.00 C ATOM 0 H VAL A 21 3.135 -9.601 1.196 1.00 1.00 H new ATOM 0 HA VAL A 21 3.104 -12.166 2.712 1.00 1.00 H new ATOM 0 HB VAL A 21 0.834 -11.147 3.413 1.00 1.00 H new ATOM 0 HG11 VAL A 21 1.960 -9.709 5.192 1.00 1.00 H new ATOM 0 HG12 VAL A 21 2.839 -11.235 4.934 1.00 1.00 H new ATOM 0 HG13 VAL A 21 3.451 -9.724 4.221 1.00 1.00 H new ATOM 0 HG21 VAL A 21 0.663 -8.675 3.420 1.00 1.00 H new ATOM 0 HG22 VAL A 21 2.115 -8.583 2.396 1.00 1.00 H new ATOM 0 HG23 VAL A 21 0.634 -9.349 1.773 1.00 1.00 H new ATOM 335 N GLY A 22 1.620 -11.550 -0.042 1.00 1.00 N ATOM 336 CA GLY A 22 0.768 -12.187 -1.091 1.00 1.00 C ATOM 337 C GLY A 22 -0.175 -11.295 -1.902 1.00 1.00 C ATOM 338 O GLY A 22 -0.321 -11.538 -3.085 1.00 1.00 O ATOM 0 H GLY A 22 2.133 -10.721 -0.344 1.00 1.00 H new ATOM 0 HA2 GLY A 22 1.429 -12.696 -1.792 1.00 1.00 H new ATOM 0 HA3 GLY A 22 0.165 -12.955 -0.608 1.00 1.00 H new ATOM 342 N LYS A 23 -0.792 -10.311 -1.292 1.00 1.00 N ATOM 343 CA LYS A 23 -1.736 -9.425 -2.060 1.00 1.00 C ATOM 344 C LYS A 23 -1.452 -7.920 -1.956 1.00 1.00 C ATOM 345 O LYS A 23 -0.874 -7.448 -0.994 1.00 1.00 O ATOM 346 CB LYS A 23 -3.174 -9.713 -1.566 1.00 1.00 C ATOM 347 CG LYS A 23 -3.321 -9.362 -0.062 1.00 1.00 C ATOM 348 CD LYS A 23 -4.767 -9.620 0.425 1.00 1.00 C ATOM 349 CE LYS A 23 -5.126 -11.120 0.365 1.00 1.00 C ATOM 350 NZ LYS A 23 -4.196 -11.912 1.221 1.00 1.00 N ATOM 0 H LYS A 23 -0.687 -10.081 -0.304 1.00 1.00 H new ATOM 0 HA LYS A 23 -1.598 -9.667 -3.114 1.00 1.00 H new ATOM 0 HB2 LYS A 23 -3.887 -9.132 -2.151 1.00 1.00 H new ATOM 0 HB3 LYS A 23 -3.414 -10.765 -1.724 1.00 1.00 H new ATOM 0 HG2 LYS A 23 -2.623 -9.959 0.525 1.00 1.00 H new ATOM 0 HG3 LYS A 23 -3.060 -8.316 0.099 1.00 1.00 H new ATOM 0 HD2 LYS A 23 -4.877 -9.259 1.448 1.00 1.00 H new ATOM 0 HD3 LYS A 23 -5.466 -9.053 -0.190 1.00 1.00 H new ATOM 0 HE2 LYS A 23 -6.153 -11.268 0.699 1.00 1.00 H new ATOM 0 HE3 LYS A 23 -5.072 -11.473 -0.665 1.00 1.00 H new ATOM 0 HZ1 LYS A 23 -4.599 -12.856 1.390 1.00 1.00 H new ATOM 0 HZ2 LYS A 23 -3.279 -12.008 0.740 1.00 1.00 H new ATOM 0 HZ3 LYS A 23 -4.061 -11.425 2.130 1.00 1.00 H new ATOM 364 N ALA A 24 -1.881 -7.238 -2.991 1.00 1.00 N ATOM 365 CA ALA A 24 -1.730 -5.757 -3.130 1.00 1.00 C ATOM 366 C ALA A 24 -2.657 -4.984 -2.170 1.00 1.00 C ATOM 367 O ALA A 24 -3.602 -4.344 -2.594 1.00 1.00 O ATOM 368 CB ALA A 24 -2.024 -5.405 -4.604 1.00 1.00 C ATOM 0 H ALA A 24 -2.353 -7.673 -3.783 1.00 1.00 H new ATOM 0 HA ALA A 24 -0.717 -5.460 -2.858 1.00 1.00 H new ATOM 0 HB1 ALA A 24 -1.924 -4.329 -4.748 1.00 1.00 H new ATOM 0 HB2 ALA A 24 -1.317 -5.925 -5.250 1.00 1.00 H new ATOM 0 HB3 ALA A 24 -3.039 -5.712 -4.856 1.00 1.00 H new ATOM 374 N THR A 25 -2.358 -5.078 -0.902 1.00 1.00 N ATOM 375 CA THR A 25 -3.171 -4.385 0.143 1.00 1.00 C ATOM 376 C THR A 25 -2.233 -3.609 1.066 1.00 1.00 C ATOM 377 O THR A 25 -1.060 -3.447 0.786 1.00 1.00 O ATOM 378 CB THR A 25 -3.977 -5.464 0.929 1.00 1.00 C ATOM 379 OG1 THR A 25 -4.895 -4.778 1.772 1.00 1.00 O ATOM 380 CG2 THR A 25 -3.098 -6.312 1.883 1.00 1.00 C ATOM 0 H THR A 25 -1.571 -5.615 -0.539 1.00 1.00 H new ATOM 0 HA THR A 25 -3.871 -3.678 -0.303 1.00 1.00 H new ATOM 0 HB THR A 25 -4.437 -6.121 0.191 1.00 1.00 H new ATOM 0 HG1 THR A 25 -5.421 -5.429 2.281 1.00 1.00 H new ATOM 0 HG21 THR A 25 -3.721 -7.043 2.398 1.00 1.00 H new ATOM 0 HG22 THR A 25 -2.331 -6.830 1.307 1.00 1.00 H new ATOM 0 HG23 THR A 25 -2.622 -5.660 2.616 1.00 1.00 H new ATOM 388 N GLY A 26 -2.815 -3.163 2.143 1.00 1.00 N ATOM 389 CA GLY A 26 -2.070 -2.381 3.179 1.00 1.00 C ATOM 390 C GLY A 26 -2.666 -1.020 3.515 1.00 1.00 C ATOM 391 O GLY A 26 -3.618 -0.556 2.916 1.00 1.00 O ATOM 0 H GLY A 26 -3.801 -3.310 2.357 1.00 1.00 H new ATOM 0 HA2 GLY A 26 -2.020 -2.974 4.092 1.00 1.00 H new ATOM 0 HA3 GLY A 26 -1.046 -2.237 2.836 1.00 1.00 H new ATOM 395 N LYS A 27 -2.040 -0.439 4.505 1.00 1.00 N ATOM 396 CA LYS A 27 -2.421 0.890 5.026 1.00 1.00 C ATOM 397 C LYS A 27 -1.154 1.751 5.137 1.00 1.00 C ATOM 398 O LYS A 27 -0.049 1.252 5.101 1.00 1.00 O ATOM 399 CB LYS A 27 -3.101 0.657 6.404 1.00 1.00 C ATOM 400 CG LYS A 27 -3.410 1.984 7.146 1.00 1.00 C ATOM 401 CD LYS A 27 -4.033 1.699 8.533 1.00 1.00 C ATOM 402 CE LYS A 27 -5.418 1.035 8.397 1.00 1.00 C ATOM 403 NZ LYS A 27 -6.010 0.820 9.748 1.00 1.00 N ATOM 0 H LYS A 27 -1.246 -0.859 4.989 1.00 1.00 H new ATOM 0 HA LYS A 27 -3.116 1.417 4.373 1.00 1.00 H new ATOM 0 HB2 LYS A 27 -4.027 0.101 6.259 1.00 1.00 H new ATOM 0 HB3 LYS A 27 -2.453 0.039 7.026 1.00 1.00 H new ATOM 0 HG2 LYS A 27 -2.494 2.563 7.265 1.00 1.00 H new ATOM 0 HG3 LYS A 27 -4.094 2.589 6.551 1.00 1.00 H new ATOM 0 HD2 LYS A 27 -3.370 1.050 9.106 1.00 1.00 H new ATOM 0 HD3 LYS A 27 -4.127 2.631 9.091 1.00 1.00 H new ATOM 0 HE2 LYS A 27 -6.076 1.664 7.798 1.00 1.00 H new ATOM 0 HE3 LYS A 27 -5.325 0.083 7.875 1.00 1.00 H new ATOM 0 HZ1 LYS A 27 -6.944 0.372 9.651 1.00 1.00 H new ATOM 0 HZ2 LYS A 27 -5.386 0.203 10.306 1.00 1.00 H new ATOM 0 HZ3 LYS A 27 -6.114 1.735 10.231 1.00 1.00 H new ATOM 417 N CYS A 28 -1.376 3.033 5.277 1.00 1.00 N ATOM 418 CA CYS A 28 -0.266 4.018 5.407 1.00 1.00 C ATOM 419 C CYS A 28 -0.298 4.442 6.862 1.00 1.00 C ATOM 420 O CYS A 28 -1.219 5.090 7.327 1.00 1.00 O ATOM 421 CB CYS A 28 -0.536 5.179 4.502 1.00 1.00 C ATOM 422 SG CYS A 28 0.672 6.522 4.462 1.00 1.00 S ATOM 0 H CYS A 28 -2.308 3.447 5.307 1.00 1.00 H new ATOM 0 HA CYS A 28 0.708 3.613 5.131 1.00 1.00 H new ATOM 0 HB2 CYS A 28 -0.641 4.794 3.488 1.00 1.00 H new ATOM 0 HB3 CYS A 28 -1.499 5.605 4.783 1.00 1.00 H new ATOM 427 N THR A 29 0.733 4.035 7.513 1.00 1.00 N ATOM 428 CA THR A 29 0.900 4.330 8.973 1.00 1.00 C ATOM 429 C THR A 29 2.251 4.955 9.280 1.00 1.00 C ATOM 430 O THR A 29 3.288 4.393 8.990 1.00 1.00 O ATOM 431 CB THR A 29 0.749 3.036 9.719 1.00 1.00 C ATOM 432 OG1 THR A 29 -0.544 2.576 9.368 1.00 1.00 O ATOM 433 CG2 THR A 29 0.722 3.199 11.229 1.00 1.00 C ATOM 0 H THR A 29 1.494 3.496 7.100 1.00 1.00 H new ATOM 0 HA THR A 29 0.144 5.053 9.280 1.00 1.00 H new ATOM 0 HB THR A 29 1.587 2.386 9.467 1.00 1.00 H new ATOM 0 HG1 THR A 29 -0.890 1.999 10.080 1.00 1.00 H new ATOM 0 HG21 THR A 29 0.611 2.222 11.699 1.00 1.00 H new ATOM 0 HG22 THR A 29 1.653 3.658 11.562 1.00 1.00 H new ATOM 0 HG23 THR A 29 -0.117 3.835 11.511 1.00 1.00 H new ATOM 441 N ASN A 30 2.159 6.102 9.888 1.00 1.00 N ATOM 442 CA ASN A 30 3.345 6.920 10.293 1.00 1.00 C ATOM 443 C ASN A 30 4.273 7.095 9.071 1.00 1.00 C ATOM 444 O ASN A 30 5.483 7.045 9.161 1.00 1.00 O ATOM 445 CB ASN A 30 4.043 6.167 11.461 1.00 1.00 C ATOM 446 CG ASN A 30 5.004 7.089 12.226 1.00 1.00 C ATOM 447 OD1 ASN A 30 5.975 7.595 11.706 1.00 1.00 O ATOM 448 ND2 ASN A 30 4.751 7.323 13.485 1.00 1.00 N ATOM 0 H ASN A 30 1.266 6.530 10.134 1.00 1.00 H new ATOM 0 HA ASN A 30 3.065 7.918 10.631 1.00 1.00 H new ATOM 0 HB2 ASN A 30 3.290 5.775 12.145 1.00 1.00 H new ATOM 0 HB3 ASN A 30 4.592 5.312 11.068 1.00 1.00 H new ATOM 0 HD21 ASN A 30 5.369 7.929 14.025 1.00 1.00 H new ATOM 0 HD22 ASN A 30 3.936 6.900 13.928 1.00 1.00 H new ATOM 455 N GLY A 31 3.623 7.298 7.952 1.00 1.00 N ATOM 456 CA GLY A 31 4.309 7.486 6.647 1.00 1.00 C ATOM 457 C GLY A 31 5.119 6.249 6.228 1.00 1.00 C ATOM 458 O GLY A 31 6.019 6.350 5.420 1.00 1.00 O ATOM 0 H GLY A 31 2.606 7.342 7.894 1.00 1.00 H new ATOM 0 HA2 GLY A 31 3.568 7.709 5.879 1.00 1.00 H new ATOM 0 HA3 GLY A 31 4.973 8.348 6.710 1.00 1.00 H new ATOM 462 N ARG A 32 4.758 5.135 6.800 1.00 1.00 N ATOM 463 CA ARG A 32 5.408 3.815 6.541 1.00 1.00 C ATOM 464 C ARG A 32 4.307 2.810 6.234 1.00 1.00 C ATOM 465 O ARG A 32 3.157 3.065 6.511 1.00 1.00 O ATOM 466 CB ARG A 32 6.141 3.332 7.769 1.00 1.00 C ATOM 467 CG ARG A 32 7.188 4.370 8.185 1.00 1.00 C ATOM 468 CD ARG A 32 7.735 4.016 9.562 1.00 1.00 C ATOM 469 NE ARG A 32 8.496 2.739 9.471 1.00 1.00 N ATOM 470 CZ ARG A 32 9.770 2.717 9.757 1.00 1.00 C ATOM 471 NH1 ARG A 32 10.137 2.498 10.988 1.00 1.00 N ATOM 472 NH2 ARG A 32 10.632 2.914 8.798 1.00 1.00 N ATOM 0 H ARG A 32 3.995 5.083 7.475 1.00 1.00 H new ATOM 0 HA ARG A 32 6.114 3.917 5.717 1.00 1.00 H new ATOM 0 HB2 ARG A 32 5.436 3.165 8.583 1.00 1.00 H new ATOM 0 HB3 ARG A 32 6.623 2.376 7.564 1.00 1.00 H new ATOM 0 HG2 ARG A 32 7.998 4.397 7.456 1.00 1.00 H new ATOM 0 HG3 ARG A 32 6.742 5.365 8.204 1.00 1.00 H new ATOM 0 HD2 ARG A 32 8.382 4.814 9.926 1.00 1.00 H new ATOM 0 HD3 ARG A 32 6.918 3.917 10.277 1.00 1.00 H new ATOM 0 HE ARG A 32 8.022 1.882 9.185 1.00 1.00 H new ATOM 0 HH11 ARG A 32 9.433 2.347 11.711 1.00 1.00 H new ATOM 0 HH12 ARG A 32 11.128 2.477 11.229 1.00 1.00 H new ATOM 0 HH21 ARG A 32 10.306 3.081 7.846 1.00 1.00 H new ATOM 0 HH22 ARG A 32 11.632 2.901 9.000 1.00 1.00 H new ATOM 486 N CYS A 33 4.667 1.691 5.673 1.00 1.00 N ATOM 487 CA CYS A 33 3.626 0.678 5.356 1.00 1.00 C ATOM 488 C CYS A 33 3.083 -0.024 6.594 1.00 1.00 C ATOM 489 O CYS A 33 3.797 -0.269 7.546 1.00 1.00 O ATOM 490 CB CYS A 33 4.170 -0.406 4.459 1.00 1.00 C ATOM 491 SG CYS A 33 3.033 -1.349 3.422 1.00 1.00 S ATOM 0 H CYS A 33 5.623 1.437 5.423 1.00 1.00 H new ATOM 0 HA CYS A 33 2.830 1.241 4.869 1.00 1.00 H new ATOM 0 HB2 CYS A 33 4.909 0.053 3.802 1.00 1.00 H new ATOM 0 HB3 CYS A 33 4.703 -1.117 5.091 1.00 1.00 H new ATOM 496 N ASP A 34 1.822 -0.313 6.493 1.00 1.00 N ATOM 497 CA ASP A 34 1.067 -1.024 7.555 1.00 1.00 C ATOM 498 C ASP A 34 0.239 -2.134 6.887 1.00 1.00 C ATOM 499 O ASP A 34 -0.920 -1.936 6.599 1.00 1.00 O ATOM 500 CB ASP A 34 0.201 0.000 8.257 1.00 1.00 C ATOM 501 CG ASP A 34 -0.510 -0.589 9.487 1.00 1.00 C ATOM 502 OD1 ASP A 34 -1.390 -1.404 9.292 1.00 1.00 O ATOM 503 OD2 ASP A 34 -0.125 -0.181 10.572 1.00 1.00 O ATOM 0 H ASP A 34 1.257 -0.073 5.678 1.00 1.00 H new ATOM 0 HA ASP A 34 1.716 -1.492 8.295 1.00 1.00 H new ATOM 0 HB2 ASP A 34 0.817 0.845 8.565 1.00 1.00 H new ATOM 0 HB3 ASP A 34 -0.542 0.385 7.559 1.00 1.00 H new ATOM 508 N CYS A 35 0.854 -3.269 6.646 1.00 1.00 N ATOM 509 CA CYS A 35 0.123 -4.403 5.992 1.00 1.00 C ATOM 510 C CYS A 35 0.031 -5.623 6.935 1.00 1.00 C ATOM 511 O CYS A 35 -0.029 -6.737 6.440 1.00 1.00 O ATOM 512 CB CYS A 35 0.885 -4.722 4.661 1.00 1.00 C ATOM 513 SG CYS A 35 -0.134 -4.596 3.180 1.00 1.00 S ATOM 514 OXT CYS A 35 0.020 -5.362 8.129 1.00 1.00 O ATOM 0 H CYS A 35 1.830 -3.459 6.874 1.00 1.00 H new ATOM 0 HA CYS A 35 -0.910 -4.135 5.769 1.00 1.00 H new ATOM 0 HB2 CYS A 35 1.730 -4.040 4.566 1.00 1.00 H new ATOM 0 HB3 CYS A 35 1.295 -5.730 4.722 1.00 1.00 H new