USER MOD reduce.3.24.130724 H: found=0, std=0, add=233, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 232 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 Set 1.1: A 12 TYR OH : rot -174:sc= -4.15! USER MOD Set 1.2: A 26 CYS SG : rot 180:sc= 0.214 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 CYS SG : rot 87:sc= 0.0929 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 35 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 89 N THR A 7 6.588 3.985 0.327 1.00 0.00 N ATOM 90 CA THR A 7 6.988 2.547 0.299 1.00 0.00 C ATOM 91 C THR A 7 5.750 1.657 0.153 1.00 0.00 C ATOM 92 O THR A 7 4.651 2.134 -0.052 1.00 0.00 O ATOM 93 CB THR A 7 7.673 2.295 1.645 1.00 0.00 C ATOM 94 OG1 THR A 7 6.684 2.147 2.654 1.00 0.00 O ATOM 95 CG2 THR A 7 8.584 3.475 1.994 1.00 0.00 C ATOM 0 HA THR A 7 7.645 2.319 -0.540 1.00 0.00 H new ATOM 0 HB THR A 7 8.272 1.387 1.580 1.00 0.00 H new ATOM 0 HG1 THR A 7 7.119 1.984 3.517 1.00 0.00 H new ATOM 0 HG21 THR A 7 9.068 3.290 2.953 1.00 0.00 H new ATOM 0 HG22 THR A 7 9.343 3.590 1.220 1.00 0.00 H new ATOM 0 HG23 THR A 7 7.990 4.387 2.058 1.00 0.00 H new ATOM 103 N GLY A 8 5.919 0.368 0.259 1.00 0.00 N ATOM 104 CA GLY A 8 4.752 -0.552 0.129 1.00 0.00 C ATOM 105 C GLY A 8 4.044 -0.672 1.479 1.00 0.00 C ATOM 106 O GLY A 8 2.833 -0.635 1.560 1.00 0.00 O ATOM 0 H GLY A 8 6.815 -0.089 0.430 1.00 0.00 H new ATOM 0 HA2 GLY A 8 4.060 -0.175 -0.624 1.00 0.00 H new ATOM 0 HA3 GLY A 8 5.085 -1.534 -0.207 1.00 0.00 H new ATOM 110 N ALA A 9 4.789 -0.815 2.540 1.00 0.00 N ATOM 111 CA ALA A 9 4.155 -0.936 3.885 1.00 0.00 C ATOM 112 C ALA A 9 3.054 0.117 4.045 1.00 0.00 C ATOM 113 O ALA A 9 1.924 -0.195 4.362 1.00 0.00 O ATOM 114 CB ALA A 9 5.285 -0.687 4.884 1.00 0.00 C ATOM 0 H ALA A 9 5.808 -0.853 2.535 1.00 0.00 H new ATOM 0 HA ALA A 9 3.689 -1.910 4.035 1.00 0.00 H new ATOM 0 HB1 ALA A 9 4.895 -0.759 5.899 1.00 0.00 H new ATOM 0 HB2 ALA A 9 6.067 -1.432 4.741 1.00 0.00 H new ATOM 0 HB3 ALA A 9 5.699 0.309 4.724 1.00 0.00 H new ATOM 120 N GLU A 10 3.378 1.364 3.832 1.00 0.00 N ATOM 121 CA GLU A 10 2.351 2.437 3.977 1.00 0.00 C ATOM 122 C GLU A 10 1.177 2.195 3.017 1.00 0.00 C ATOM 123 O GLU A 10 0.028 2.346 3.383 1.00 0.00 O ATOM 124 CB GLU A 10 3.080 3.738 3.630 1.00 0.00 C ATOM 125 CG GLU A 10 3.758 3.608 2.264 1.00 0.00 C ATOM 126 CD GLU A 10 2.859 4.215 1.188 1.00 0.00 C ATOM 127 OE1 GLU A 10 1.779 4.668 1.532 1.00 0.00 O ATOM 128 OE2 GLU A 10 3.267 4.221 0.038 1.00 0.00 O ATOM 0 H GLU A 10 4.308 1.686 3.564 1.00 0.00 H new ATOM 0 HA GLU A 10 1.928 2.465 4.981 1.00 0.00 H new ATOM 0 HB2 GLU A 10 2.374 4.568 3.617 1.00 0.00 H new ATOM 0 HB3 GLU A 10 3.823 3.963 4.395 1.00 0.00 H new ATOM 0 HG2 GLU A 10 4.723 4.115 2.275 1.00 0.00 H new ATOM 0 HG3 GLU A 10 3.952 2.559 2.041 1.00 0.00 H new ATOM 135 N CYS A 11 1.451 1.818 1.797 1.00 0.00 N ATOM 136 CA CYS A 11 0.342 1.567 0.830 1.00 0.00 C ATOM 137 C CYS A 11 -0.471 0.346 1.270 1.00 0.00 C ATOM 138 O CYS A 11 -1.675 0.301 1.121 1.00 0.00 O ATOM 139 CB CYS A 11 1.035 1.299 -0.506 1.00 0.00 C ATOM 140 SG CYS A 11 1.346 2.869 -1.350 1.00 0.00 S ATOM 0 H CYS A 11 2.391 1.673 1.429 1.00 0.00 H new ATOM 0 HA CYS A 11 -0.352 2.405 0.766 1.00 0.00 H new ATOM 0 HB2 CYS A 11 1.974 0.770 -0.341 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.412 0.656 -1.128 1.00 0.00 H new ATOM 0 HG CYS A 11 2.486 3.355 -0.956 1.00 0.00 H new ATOM 145 N TYR A 12 0.184 -0.641 1.817 1.00 0.00 N ATOM 146 CA TYR A 12 -0.537 -1.863 2.276 1.00 0.00 C ATOM 147 C TYR A 12 -1.727 -1.480 3.166 1.00 0.00 C ATOM 148 O TYR A 12 -2.641 -2.254 3.365 1.00 0.00 O ATOM 149 CB TYR A 12 0.501 -2.651 3.072 1.00 0.00 C ATOM 150 CG TYR A 12 0.294 -4.131 2.860 1.00 0.00 C ATOM 151 CD1 TYR A 12 -0.940 -4.720 3.168 1.00 0.00 C ATOM 152 CD2 TYR A 12 1.338 -4.915 2.357 1.00 0.00 C ATOM 153 CE1 TYR A 12 -1.127 -6.093 2.972 1.00 0.00 C ATOM 154 CE2 TYR A 12 1.150 -6.287 2.161 1.00 0.00 C ATOM 155 CZ TYR A 12 -0.081 -6.876 2.470 1.00 0.00 C ATOM 156 OH TYR A 12 -0.265 -8.229 2.278 1.00 0.00 O ATOM 0 H TYR A 12 1.193 -0.654 1.967 1.00 0.00 H new ATOM 0 HA TYR A 12 -0.943 -2.442 1.446 1.00 0.00 H new ATOM 0 HB2 TYR A 12 1.505 -2.367 2.758 1.00 0.00 H new ATOM 0 HB3 TYR A 12 0.418 -2.411 4.132 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -1.746 -4.115 3.556 1.00 0.00 H new ATOM 0 HD2 TYR A 12 2.289 -4.461 2.120 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -2.078 -6.548 3.208 1.00 0.00 H new ATOM 0 HE2 TYR A 12 1.955 -6.892 1.771 1.00 0.00 H new ATOM 0 HH TYR A 12 0.585 -8.641 2.015 1.00 0.00 H new ATOM 166 N SER A 13 -1.721 -0.300 3.721 1.00 0.00 N ATOM 167 CA SER A 13 -2.854 0.108 4.604 1.00 0.00 C ATOM 168 C SER A 13 -4.057 0.573 3.774 1.00 0.00 C ATOM 169 O SER A 13 -5.194 0.410 4.171 1.00 0.00 O ATOM 170 CB SER A 13 -2.306 1.262 5.443 1.00 0.00 C ATOM 171 OG SER A 13 -1.464 0.743 6.465 1.00 0.00 O ATOM 0 H SER A 13 -0.986 0.397 3.604 1.00 0.00 H new ATOM 0 HA SER A 13 -3.205 -0.720 5.220 1.00 0.00 H new ATOM 0 HB2 SER A 13 -1.747 1.952 4.811 1.00 0.00 H new ATOM 0 HB3 SER A 13 -3.127 1.827 5.885 1.00 0.00 H new ATOM 0 HG SER A 13 -1.110 1.481 7.003 1.00 0.00 H new ATOM 177 N TRP A 14 -3.822 1.159 2.632 1.00 0.00 N ATOM 178 CA TRP A 14 -4.959 1.641 1.791 1.00 0.00 C ATOM 179 C TRP A 14 -5.669 0.465 1.109 1.00 0.00 C ATOM 180 O TRP A 14 -6.868 0.303 1.212 1.00 0.00 O ATOM 181 CB TRP A 14 -4.313 2.553 0.747 1.00 0.00 C ATOM 182 CG TRP A 14 -5.342 2.983 -0.251 1.00 0.00 C ATOM 183 CD1 TRP A 14 -6.400 3.782 0.019 1.00 0.00 C ATOM 184 CD2 TRP A 14 -5.426 2.656 -1.668 1.00 0.00 C ATOM 185 NE1 TRP A 14 -7.130 3.963 -1.143 1.00 0.00 N ATOM 186 CE2 TRP A 14 -6.570 3.289 -2.209 1.00 0.00 C ATOM 187 CE3 TRP A 14 -4.630 1.878 -2.528 1.00 0.00 C ATOM 188 CZ2 TRP A 14 -6.912 3.155 -3.556 1.00 0.00 C ATOM 189 CZ3 TRP A 14 -4.973 1.741 -3.883 1.00 0.00 C ATOM 190 CH2 TRP A 14 -6.110 2.379 -4.396 1.00 0.00 C ATOM 0 H TRP A 14 -2.894 1.326 2.244 1.00 0.00 H new ATOM 0 HA TRP A 14 -5.714 2.158 2.383 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -3.876 3.426 1.233 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -3.501 2.028 0.244 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -6.636 4.208 0.983 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -7.978 4.526 -1.204 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -3.750 1.383 -2.144 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -7.790 3.648 -3.946 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -4.356 1.140 -4.534 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -6.366 2.271 -5.440 1.00 0.00 H new ATOM 201 N CYS A 15 -4.934 -0.350 0.407 1.00 0.00 N ATOM 202 CA CYS A 15 -5.550 -1.516 -0.299 1.00 0.00 C ATOM 203 C CYS A 15 -6.511 -2.280 0.616 1.00 0.00 C ATOM 204 O CYS A 15 -7.532 -2.774 0.179 1.00 0.00 O ATOM 205 CB CYS A 15 -4.369 -2.413 -0.678 1.00 0.00 C ATOM 206 SG CYS A 15 -3.266 -2.581 0.748 1.00 0.00 S ATOM 0 H CYS A 15 -3.925 -0.261 0.289 1.00 0.00 H new ATOM 0 HA CYS A 15 -6.133 -1.195 -1.162 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -4.728 -3.393 -0.993 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.828 -1.985 -1.522 1.00 0.00 H new ATOM 211 N ILE A 16 -6.192 -2.403 1.874 1.00 0.00 N ATOM 212 CA ILE A 16 -7.092 -3.163 2.794 1.00 0.00 C ATOM 213 C ILE A 16 -8.433 -2.444 2.962 1.00 0.00 C ATOM 214 O ILE A 16 -9.465 -3.069 3.104 1.00 0.00 O ATOM 215 CB ILE A 16 -6.350 -3.232 4.129 1.00 0.00 C ATOM 216 CG1 ILE A 16 -4.962 -3.842 3.918 1.00 0.00 C ATOM 217 CG2 ILE A 16 -7.142 -4.112 5.096 1.00 0.00 C ATOM 218 CD1 ILE A 16 -5.103 -5.303 3.490 1.00 0.00 C ATOM 0 H ILE A 16 -5.354 -2.014 2.305 1.00 0.00 H new ATOM 0 HA ILE A 16 -7.317 -4.155 2.403 1.00 0.00 H new ATOM 0 HB ILE A 16 -6.245 -2.227 4.538 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -4.419 -3.281 3.158 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -4.381 -3.777 4.838 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -6.619 -4.166 6.051 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -8.133 -3.684 5.249 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -7.240 -5.114 4.679 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -4.114 -5.735 3.340 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -5.629 -5.860 4.265 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -5.667 -5.357 2.559 1.00 0.00 H new ATOM 230 N LYS A 17 -8.433 -1.139 2.950 1.00 0.00 N ATOM 231 CA LYS A 17 -9.719 -0.401 3.110 1.00 0.00 C ATOM 232 C LYS A 17 -10.758 -0.941 2.123 1.00 0.00 C ATOM 233 O LYS A 17 -11.948 -0.789 2.315 1.00 0.00 O ATOM 234 CB LYS A 17 -9.388 1.060 2.799 1.00 0.00 C ATOM 235 CG LYS A 17 -8.163 1.490 3.608 1.00 0.00 C ATOM 236 CD LYS A 17 -8.536 2.668 4.512 1.00 0.00 C ATOM 237 CE LYS A 17 -8.738 2.169 5.945 1.00 0.00 C ATOM 238 NZ LYS A 17 -9.607 3.193 6.589 1.00 0.00 N ATOM 0 H LYS A 17 -7.605 -0.555 2.837 1.00 0.00 H new ATOM 0 HA LYS A 17 -10.138 -0.513 4.110 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -9.194 1.181 1.733 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -10.239 1.696 3.042 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -7.800 0.657 4.210 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -7.353 1.775 2.937 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -7.750 3.423 4.486 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -9.447 3.144 4.150 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -9.209 1.186 5.958 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -7.786 2.073 6.468 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -9.791 2.921 7.576 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -9.130 4.117 6.567 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -10.508 3.257 6.074 1.00 0.00 H new ATOM 252 N GLN A 18 -10.315 -1.579 1.072 1.00 0.00 N ATOM 253 CA GLN A 18 -11.277 -2.136 0.078 1.00 0.00 C ATOM 254 C GLN A 18 -12.048 -3.304 0.698 1.00 0.00 C ATOM 255 O GLN A 18 -13.063 -3.735 0.187 1.00 0.00 O ATOM 256 CB GLN A 18 -10.412 -2.618 -1.087 1.00 0.00 C ATOM 257 CG GLN A 18 -9.612 -1.441 -1.651 1.00 0.00 C ATOM 258 CD GLN A 18 -10.522 -0.573 -2.524 1.00 0.00 C ATOM 259 OE1 GLN A 18 -10.907 -0.972 -3.605 1.00 0.00 O ATOM 260 NE2 GLN A 18 -10.884 0.605 -2.096 1.00 0.00 N ATOM 0 H GLN A 18 -9.330 -1.738 0.860 1.00 0.00 H new ATOM 0 HA GLN A 18 -12.014 -1.401 -0.245 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -9.735 -3.403 -0.751 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -11.040 -3.051 -1.866 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -9.197 -0.847 -0.837 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -8.770 -1.808 -2.238 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -10.560 0.939 -1.188 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -11.491 1.192 -2.669 1.00 0.00 H new ATOM 269 N ASP A 19 -11.573 -3.810 1.804 1.00 0.00 N ATOM 270 CA ASP A 19 -12.270 -4.944 2.480 1.00 0.00 C ATOM 271 C ASP A 19 -12.396 -6.151 1.545 1.00 0.00 C ATOM 272 O ASP A 19 -13.425 -6.796 1.492 1.00 0.00 O ATOM 273 CB ASP A 19 -13.653 -4.398 2.840 1.00 0.00 C ATOM 274 CG ASP A 19 -14.501 -5.518 3.446 1.00 0.00 C ATOM 275 OD1 ASP A 19 -14.056 -6.117 4.410 1.00 0.00 O ATOM 276 OD2 ASP A 19 -15.582 -5.758 2.933 1.00 0.00 O ATOM 0 H ASP A 19 -10.727 -3.485 2.272 1.00 0.00 H new ATOM 0 HA ASP A 19 -11.721 -5.291 3.355 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -13.558 -3.575 3.549 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -14.141 -3.998 1.951 1.00 0.00 H new ATOM 281 N LEU A 20 -11.363 -6.475 0.818 1.00 0.00 N ATOM 282 CA LEU A 20 -11.445 -7.655 -0.090 1.00 0.00 C ATOM 283 C LEU A 20 -10.862 -8.885 0.612 1.00 0.00 C ATOM 284 O LEU A 20 -11.534 -9.876 0.815 1.00 0.00 O ATOM 285 CB LEU A 20 -10.608 -7.302 -1.323 1.00 0.00 C ATOM 286 CG LEU A 20 -10.810 -5.832 -1.702 1.00 0.00 C ATOM 287 CD1 LEU A 20 -10.264 -5.589 -3.110 1.00 0.00 C ATOM 288 CD2 LEU A 20 -12.303 -5.493 -1.679 1.00 0.00 C ATOM 0 H LEU A 20 -10.472 -5.979 0.812 1.00 0.00 H new ATOM 0 HA LEU A 20 -12.475 -7.884 -0.365 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -9.554 -7.491 -1.121 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -10.892 -7.942 -2.158 1.00 0.00 H new ATOM 0 HG LEU A 20 -10.281 -5.202 -0.987 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -10.408 -4.543 -3.380 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -9.201 -5.827 -3.134 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -10.794 -6.223 -3.820 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -12.443 -4.446 -1.949 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -12.831 -6.126 -2.393 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -12.700 -5.666 -0.679 1.00 0.00 H new ATOM 300 N SER A 21 -9.614 -8.823 0.989 1.00 0.00 N ATOM 301 CA SER A 21 -8.981 -9.983 1.684 1.00 0.00 C ATOM 302 C SER A 21 -7.535 -9.646 2.060 1.00 0.00 C ATOM 303 O SER A 21 -6.875 -8.874 1.395 1.00 0.00 O ATOM 304 CB SER A 21 -9.018 -11.120 0.665 1.00 0.00 C ATOM 305 OG SER A 21 -8.212 -12.194 1.132 1.00 0.00 O ATOM 0 H SER A 21 -9.004 -8.018 0.846 1.00 0.00 H new ATOM 0 HA SER A 21 -9.497 -10.246 2.607 1.00 0.00 H new ATOM 0 HB2 SER A 21 -10.044 -11.458 0.516 1.00 0.00 H new ATOM 0 HB3 SER A 21 -8.654 -10.770 -0.301 1.00 0.00 H new ATOM 0 HG SER A 21 -8.234 -12.927 0.482 1.00 0.00 H new ATOM 311 N LYS A 22 -7.034 -10.217 3.121 1.00 0.00 N ATOM 312 CA LYS A 22 -5.630 -9.920 3.526 1.00 0.00 C ATOM 313 C LYS A 22 -4.670 -10.272 2.387 1.00 0.00 C ATOM 314 O LYS A 22 -3.638 -9.654 2.219 1.00 0.00 O ATOM 315 CB LYS A 22 -5.371 -10.807 4.742 1.00 0.00 C ATOM 316 CG LYS A 22 -5.625 -10.004 6.019 1.00 0.00 C ATOM 317 CD LYS A 22 -4.531 -8.948 6.183 1.00 0.00 C ATOM 318 CE LYS A 22 -4.477 -8.490 7.642 1.00 0.00 C ATOM 319 NZ LYS A 22 -4.542 -7.003 7.583 1.00 0.00 N ATOM 0 H LYS A 22 -7.533 -10.873 3.722 1.00 0.00 H new ATOM 0 HA LYS A 22 -5.479 -8.865 3.755 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -6.021 -11.681 4.713 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -4.344 -11.173 4.727 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -6.603 -9.525 5.972 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -5.636 -10.668 6.883 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -3.567 -9.359 5.884 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -4.731 -8.098 5.531 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -5.309 -8.899 8.215 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -3.561 -8.826 8.127 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -4.510 -6.616 8.548 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -3.734 -6.642 7.038 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -5.428 -6.712 7.123 1.00 0.00 H new ATOM 333 N ASP A 23 -5.011 -11.252 1.600 1.00 0.00 N ATOM 334 CA ASP A 23 -4.129 -11.636 0.463 1.00 0.00 C ATOM 335 C ASP A 23 -4.422 -10.725 -0.726 1.00 0.00 C ATOM 336 O ASP A 23 -3.624 -10.582 -1.630 1.00 0.00 O ATOM 337 CB ASP A 23 -4.500 -13.083 0.137 1.00 0.00 C ATOM 338 CG ASP A 23 -3.236 -13.867 -0.221 1.00 0.00 C ATOM 339 OD1 ASP A 23 -2.206 -13.239 -0.408 1.00 0.00 O ATOM 340 OD2 ASP A 23 -3.320 -15.080 -0.303 1.00 0.00 O ATOM 0 H ASP A 23 -5.863 -11.805 1.694 1.00 0.00 H new ATOM 0 HA ASP A 23 -3.069 -11.541 0.699 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -4.996 -13.543 0.991 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -5.205 -13.110 -0.694 1.00 0.00 H new ATOM 345 N TRP A 24 -5.569 -10.103 -0.721 1.00 0.00 N ATOM 346 CA TRP A 24 -5.928 -9.192 -1.839 1.00 0.00 C ATOM 347 C TRP A 24 -4.875 -8.083 -1.956 1.00 0.00 C ATOM 348 O TRP A 24 -4.318 -7.850 -3.010 1.00 0.00 O ATOM 349 CB TRP A 24 -7.321 -8.644 -1.462 1.00 0.00 C ATOM 350 CG TRP A 24 -7.296 -7.151 -1.307 1.00 0.00 C ATOM 351 CD1 TRP A 24 -7.355 -6.486 -0.130 1.00 0.00 C ATOM 352 CD2 TRP A 24 -7.210 -6.134 -2.347 1.00 0.00 C ATOM 353 NE1 TRP A 24 -7.311 -5.127 -0.383 1.00 0.00 N ATOM 354 CE2 TRP A 24 -7.220 -4.860 -1.735 1.00 0.00 C ATOM 355 CE3 TRP A 24 -7.124 -6.198 -3.746 1.00 0.00 C ATOM 356 CZ2 TRP A 24 -7.146 -3.686 -2.489 1.00 0.00 C ATOM 357 CZ3 TRP A 24 -7.050 -5.022 -4.510 1.00 0.00 C ATOM 358 CH2 TRP A 24 -7.061 -3.768 -3.883 1.00 0.00 C ATOM 0 H TRP A 24 -6.273 -10.188 0.012 1.00 0.00 H new ATOM 0 HA TRP A 24 -5.955 -9.684 -2.812 1.00 0.00 H new ATOM 0 HB2 TRP A 24 -8.043 -8.920 -2.231 1.00 0.00 H new ATOM 0 HB3 TRP A 24 -7.655 -9.103 -0.531 1.00 0.00 H new ATOM 0 HD1 TRP A 24 -7.425 -6.942 0.847 1.00 0.00 H new ATOM 0 HE1 TRP A 24 -7.342 -4.409 0.341 1.00 0.00 H new ATOM 0 HE3 TRP A 24 -7.115 -7.159 -4.239 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 -7.154 -2.723 -2.000 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 -6.984 -5.084 -5.586 1.00 0.00 H new ATOM 0 HH2 TRP A 24 -7.004 -2.867 -4.475 1.00 0.00 H new ATOM 369 N CYS A 25 -4.600 -7.398 -0.879 1.00 0.00 N ATOM 370 CA CYS A 25 -3.583 -6.309 -0.942 1.00 0.00 C ATOM 371 C CYS A 25 -2.179 -6.899 -1.085 1.00 0.00 C ATOM 372 O CYS A 25 -1.380 -6.436 -1.874 1.00 0.00 O ATOM 373 CB CYS A 25 -3.705 -5.557 0.379 1.00 0.00 C ATOM 374 SG CYS A 25 -2.351 -4.364 0.498 1.00 0.00 S ATOM 0 H CYS A 25 -5.031 -7.543 0.034 1.00 0.00 H new ATOM 0 HA CYS A 25 -3.747 -5.655 -1.798 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -4.665 -5.045 0.434 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -3.668 -6.255 1.215 1.00 0.00 H new ATOM 379 N CYS A 26 -1.871 -7.916 -0.328 1.00 0.00 N ATOM 380 CA CYS A 26 -0.516 -8.531 -0.423 1.00 0.00 C ATOM 381 C CYS A 26 -0.118 -8.695 -1.890 1.00 0.00 C ATOM 382 O CYS A 26 1.017 -8.487 -2.267 1.00 0.00 O ATOM 383 CB CYS A 26 -0.655 -9.901 0.244 1.00 0.00 C ATOM 384 SG CYS A 26 0.985 -10.630 0.478 1.00 0.00 S ATOM 0 H CYS A 26 -2.498 -8.348 0.351 1.00 0.00 H new ATOM 0 HA CYS A 26 0.250 -7.919 0.054 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -1.160 -9.800 1.205 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -1.271 -10.556 -0.372 1.00 0.00 H new ATOM 0 HG CYS A 26 0.866 -11.793 1.047 1.00 0.00 H new ATOM 389 N ASP A 27 -1.051 -9.071 -2.717 1.00 0.00 N ATOM 390 CA ASP A 27 -0.743 -9.256 -4.161 1.00 0.00 C ATOM 391 C ASP A 27 -0.872 -7.928 -4.913 1.00 0.00 C ATOM 392 O ASP A 27 -0.362 -7.774 -6.005 1.00 0.00 O ATOM 393 CB ASP A 27 -1.786 -10.255 -4.657 1.00 0.00 C ATOM 394 CG ASP A 27 -1.243 -11.676 -4.509 1.00 0.00 C ATOM 395 OD1 ASP A 27 -0.035 -11.822 -4.431 1.00 0.00 O ATOM 396 OD2 ASP A 27 -2.045 -12.595 -4.473 1.00 0.00 O ATOM 0 H ASP A 27 -2.018 -9.259 -2.454 1.00 0.00 H new ATOM 0 HA ASP A 27 0.276 -9.609 -4.323 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -2.709 -10.146 -4.087 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -2.030 -10.054 -5.700 1.00 0.00 H new ATOM 401 N PHE A 28 -1.557 -6.971 -4.350 1.00 0.00 N ATOM 402 CA PHE A 28 -1.719 -5.668 -5.059 1.00 0.00 C ATOM 403 C PHE A 28 -0.485 -4.779 -4.854 1.00 0.00 C ATOM 404 O PHE A 28 0.223 -4.473 -5.791 1.00 0.00 O ATOM 405 CB PHE A 28 -2.969 -5.032 -4.433 1.00 0.00 C ATOM 406 CG PHE A 28 -2.918 -3.528 -4.592 1.00 0.00 C ATOM 407 CD1 PHE A 28 -3.184 -2.944 -5.837 1.00 0.00 C ATOM 408 CD2 PHE A 28 -2.596 -2.722 -3.494 1.00 0.00 C ATOM 409 CE1 PHE A 28 -3.128 -1.553 -5.982 1.00 0.00 C ATOM 410 CE2 PHE A 28 -2.541 -1.332 -3.639 1.00 0.00 C ATOM 411 CZ PHE A 28 -2.805 -0.748 -4.883 1.00 0.00 C ATOM 0 H PHE A 28 -2.009 -7.032 -3.437 1.00 0.00 H new ATOM 0 HA PHE A 28 -1.824 -5.795 -6.136 1.00 0.00 H new ATOM 0 HB2 PHE A 28 -3.866 -5.426 -4.911 1.00 0.00 H new ATOM 0 HB3 PHE A 28 -3.030 -5.293 -3.376 1.00 0.00 H new ATOM 0 HD1 PHE A 28 -3.432 -3.566 -6.684 1.00 0.00 H new ATOM 0 HD2 PHE A 28 -2.390 -3.173 -2.535 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -3.334 -1.101 -6.941 1.00 0.00 H new ATOM 0 HE2 PHE A 28 -2.295 -0.710 -2.791 1.00 0.00 H new ATOM 0 HZ PHE A 28 -2.760 0.325 -4.995 1.00 0.00 H new ATOM 421 N VAL A 29 -0.224 -4.352 -3.647 1.00 0.00 N ATOM 422 CA VAL A 29 0.960 -3.471 -3.417 1.00 0.00 C ATOM 423 C VAL A 29 2.250 -4.175 -3.849 1.00 0.00 C ATOM 424 O VAL A 29 3.234 -3.539 -4.174 1.00 0.00 O ATOM 425 CB VAL A 29 0.976 -3.167 -1.916 1.00 0.00 C ATOM 426 CG1 VAL A 29 0.978 -4.467 -1.109 1.00 0.00 C ATOM 427 CG2 VAL A 29 2.231 -2.360 -1.581 1.00 0.00 C ATOM 0 H VAL A 29 -0.774 -4.572 -2.816 1.00 0.00 H new ATOM 0 HA VAL A 29 0.895 -2.554 -4.003 1.00 0.00 H new ATOM 0 HB VAL A 29 0.084 -2.595 -1.659 1.00 0.00 H new ATOM 0 HG11 VAL A 29 0.989 -4.234 -0.044 1.00 0.00 H new ATOM 0 HG12 VAL A 29 0.083 -5.043 -1.345 1.00 0.00 H new ATOM 0 HG13 VAL A 29 1.863 -5.051 -1.362 1.00 0.00 H new ATOM 0 HG21 VAL A 29 2.248 -2.140 -0.513 1.00 0.00 H new ATOM 0 HG22 VAL A 29 3.117 -2.937 -1.847 1.00 0.00 H new ATOM 0 HG23 VAL A 29 2.224 -1.426 -2.143 1.00 0.00 H new ATOM 437 N LYS A 30 2.255 -5.477 -3.864 1.00 0.00 N ATOM 438 CA LYS A 30 3.485 -6.209 -4.287 1.00 0.00 C ATOM 439 C LYS A 30 3.584 -6.221 -5.817 1.00 0.00 C ATOM 440 O LYS A 30 4.656 -6.316 -6.380 1.00 0.00 O ATOM 441 CB LYS A 30 3.309 -7.628 -3.745 1.00 0.00 C ATOM 442 CG LYS A 30 4.504 -8.486 -4.164 1.00 0.00 C ATOM 443 CD LYS A 30 4.006 -9.696 -4.953 1.00 0.00 C ATOM 444 CE LYS A 30 4.612 -9.676 -6.358 1.00 0.00 C ATOM 445 NZ LYS A 30 5.909 -10.396 -6.224 1.00 0.00 N ATOM 0 H LYS A 30 1.465 -6.067 -3.603 1.00 0.00 H new ATOM 0 HA LYS A 30 4.397 -5.745 -3.912 1.00 0.00 H new ATOM 0 HB2 LYS A 30 3.227 -7.606 -2.658 1.00 0.00 H new ATOM 0 HB3 LYS A 30 2.385 -8.062 -4.126 1.00 0.00 H new ATOM 0 HG2 LYS A 30 5.192 -7.899 -4.772 1.00 0.00 H new ATOM 0 HG3 LYS A 30 5.057 -8.814 -3.284 1.00 0.00 H new ATOM 0 HD2 LYS A 30 4.283 -10.617 -4.440 1.00 0.00 H new ATOM 0 HD3 LYS A 30 2.918 -9.680 -5.015 1.00 0.00 H new ATOM 0 HE2 LYS A 30 3.958 -10.169 -7.078 1.00 0.00 H new ATOM 0 HE3 LYS A 30 4.761 -8.655 -6.710 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 6.387 -10.425 -7.147 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 6.512 -9.900 -5.537 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 5.735 -11.367 -5.894 1.00 0.00 H new ATOM 459 N ASP A 31 2.469 -6.121 -6.489 1.00 0.00 N ATOM 460 CA ASP A 31 2.484 -6.121 -7.981 1.00 0.00 C ATOM 461 C ASP A 31 2.822 -4.727 -8.511 1.00 0.00 C ATOM 462 O ASP A 31 3.174 -4.560 -9.662 1.00 0.00 O ATOM 463 CB ASP A 31 1.064 -6.510 -8.392 1.00 0.00 C ATOM 464 CG ASP A 31 1.071 -7.005 -9.840 1.00 0.00 C ATOM 465 OD1 ASP A 31 1.380 -8.167 -10.046 1.00 0.00 O ATOM 466 OD2 ASP A 31 0.768 -6.214 -10.718 1.00 0.00 O ATOM 0 H ASP A 31 1.544 -6.039 -6.067 1.00 0.00 H new ATOM 0 HA ASP A 31 3.232 -6.805 -8.381 1.00 0.00 H new ATOM 0 HB2 ASP A 31 0.683 -7.289 -7.732 1.00 0.00 H new ATOM 0 HB3 ASP A 31 0.397 -5.653 -8.292 1.00 0.00 H new ATOM 471 N ILE A 32 2.704 -3.719 -7.689 1.00 0.00 N ATOM 472 CA ILE A 32 3.007 -2.334 -8.163 1.00 0.00 C ATOM 473 C ILE A 32 4.517 -2.070 -8.134 1.00 0.00 C ATOM 474 O ILE A 32 4.955 -0.974 -7.846 1.00 0.00 O ATOM 475 CB ILE A 32 2.294 -1.370 -7.201 1.00 0.00 C ATOM 476 CG1 ILE A 32 1.040 -2.013 -6.590 1.00 0.00 C ATOM 477 CG2 ILE A 32 1.875 -0.119 -7.971 1.00 0.00 C ATOM 478 CD1 ILE A 32 0.234 -2.727 -7.678 1.00 0.00 C ATOM 0 H ILE A 32 2.413 -3.792 -6.714 1.00 0.00 H new ATOM 0 HA ILE A 32 2.667 -2.198 -9.190 1.00 0.00 H new ATOM 0 HB ILE A 32 2.984 -1.120 -6.395 1.00 0.00 H new ATOM 0 HG12 ILE A 32 1.327 -2.722 -5.814 1.00 0.00 H new ATOM 0 HG13 ILE A 32 0.426 -1.249 -6.113 1.00 0.00 H new ATOM 0 HG21 ILE A 32 1.368 0.571 -7.296 1.00 0.00 H new ATOM 0 HG22 ILE A 32 2.758 0.365 -8.388 1.00 0.00 H new ATOM 0 HG23 ILE A 32 1.199 -0.399 -8.779 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -0.653 -3.180 -7.235 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -0.067 -2.007 -8.439 1.00 0.00 H new ATOM 0 HD13 ILE A 32 0.848 -3.503 -8.135 1.00 0.00 H new ATOM 490 N ARG A 33 5.319 -3.057 -8.431 1.00 0.00 N ATOM 491 CA ARG A 33 6.795 -2.843 -8.419 1.00 0.00 C ATOM 492 C ARG A 33 7.203 -2.054 -7.173 1.00 0.00 C ATOM 493 O ARG A 33 7.991 -1.131 -7.240 1.00 0.00 O ATOM 494 CB ARG A 33 7.084 -2.035 -9.685 1.00 0.00 C ATOM 495 CG ARG A 33 6.567 -2.797 -10.907 1.00 0.00 C ATOM 496 CD ARG A 33 7.644 -3.766 -11.399 1.00 0.00 C ATOM 497 NE ARG A 33 6.917 -4.741 -12.258 1.00 0.00 N ATOM 498 CZ ARG A 33 6.510 -4.391 -13.448 1.00 0.00 C ATOM 499 NH1 ARG A 33 6.747 -3.186 -13.895 1.00 0.00 N ATOM 500 NH2 ARG A 33 5.868 -5.246 -14.194 1.00 0.00 N ATOM 0 H ARG A 33 5.017 -3.999 -8.681 1.00 0.00 H new ATOM 0 HA ARG A 33 7.351 -3.780 -8.397 1.00 0.00 H new ATOM 0 HB2 ARG A 33 6.604 -1.058 -9.623 1.00 0.00 H new ATOM 0 HB3 ARG A 33 8.155 -1.859 -9.780 1.00 0.00 H new ATOM 0 HG2 ARG A 33 5.660 -3.345 -10.650 1.00 0.00 H new ATOM 0 HG3 ARG A 33 6.303 -2.097 -11.700 1.00 0.00 H new ATOM 0 HD2 ARG A 33 8.418 -3.244 -11.961 1.00 0.00 H new ATOM 0 HD3 ARG A 33 8.138 -4.265 -10.565 1.00 0.00 H new ATOM 0 HE ARG A 33 6.737 -5.685 -11.916 1.00 0.00 H new ATOM 0 HH11 ARG A 33 7.251 -2.516 -13.314 1.00 0.00 H new ATOM 0 HH12 ARG A 33 6.428 -2.915 -14.825 1.00 0.00 H new ATOM 0 HH21 ARG A 33 5.684 -6.188 -13.848 1.00 0.00 H new ATOM 0 HH22 ARG A 33 5.550 -4.973 -15.124 1.00 0.00 H new ATOM 514 N MET A 34 6.672 -2.410 -6.036 1.00 0.00 N ATOM 515 CA MET A 34 7.027 -1.682 -4.786 1.00 0.00 C ATOM 516 C MET A 34 7.779 -2.612 -3.828 1.00 0.00 C ATOM 517 O MET A 34 7.980 -3.777 -4.109 1.00 0.00 O ATOM 518 CB MET A 34 5.688 -1.259 -4.182 1.00 0.00 C ATOM 519 CG MET A 34 5.198 0.019 -4.865 1.00 0.00 C ATOM 520 SD MET A 34 4.401 1.090 -3.640 1.00 0.00 S ATOM 521 CE MET A 34 5.357 2.586 -3.991 1.00 0.00 C ATOM 0 H MET A 34 6.007 -3.174 -5.919 1.00 0.00 H new ATOM 0 HA MET A 34 7.677 -0.828 -4.975 1.00 0.00 H new ATOM 0 HB2 MET A 34 4.954 -2.055 -4.307 1.00 0.00 H new ATOM 0 HB3 MET A 34 5.798 -1.092 -3.110 1.00 0.00 H new ATOM 0 HG2 MET A 34 6.035 0.540 -5.330 1.00 0.00 H new ATOM 0 HG3 MET A 34 4.495 -0.228 -5.661 1.00 0.00 H new ATOM 0 HE1 MET A 34 5.025 3.392 -3.336 1.00 0.00 H new ATOM 0 HE2 MET A 34 6.415 2.390 -3.818 1.00 0.00 H new ATOM 0 HE3 MET A 34 5.207 2.878 -5.030 1.00 0.00 H new ATOM 531 N ASN A 35 8.190 -2.107 -2.699 1.00 0.00 N ATOM 532 CA ASN A 35 8.923 -2.963 -1.722 1.00 0.00 C ATOM 533 C ASN A 35 8.061 -3.197 -0.479 1.00 0.00 C ATOM 534 O ASN A 35 8.065 -2.401 0.438 1.00 0.00 O ATOM 535 CB ASN A 35 10.180 -2.167 -1.364 1.00 0.00 C ATOM 536 CG ASN A 35 11.417 -3.039 -1.585 1.00 0.00 C ATOM 537 OD1 ASN A 35 11.684 -3.943 -0.818 1.00 0.00 O ATOM 538 ND2 ASN A 35 12.192 -2.805 -2.610 1.00 0.00 N ATOM 0 H ASN A 35 8.051 -1.139 -2.409 1.00 0.00 H new ATOM 0 HA ASN A 35 9.166 -3.944 -2.130 1.00 0.00 H new ATOM 0 HB2 ASN A 35 10.241 -1.268 -1.978 1.00 0.00 H new ATOM 0 HB3 ASN A 35 10.133 -1.841 -0.325 1.00 0.00 H new ATOM 0 HD21 ASN A 35 13.020 -3.381 -2.766 1.00 0.00 H new ATOM 0 HD22 ASN A 35 11.970 -2.047 -3.255 1.00 0.00 H new ATOM 545 N PRO A 36 7.347 -4.290 -0.493 1.00 0.00 N ATOM 546 CA PRO A 36 6.463 -4.641 0.646 1.00 0.00 C ATOM 547 C PRO A 36 7.293 -5.067 1.858 1.00 0.00 C ATOM 548 O PRO A 36 8.373 -5.603 1.713 1.00 0.00 O ATOM 549 CB PRO A 36 5.645 -5.813 0.120 1.00 0.00 C ATOM 550 CG PRO A 36 6.487 -6.416 -0.958 1.00 0.00 C ATOM 551 CD PRO A 36 7.296 -5.296 -1.560 1.00 0.00 C ATOM 0 HA PRO A 36 5.845 -3.806 0.976 1.00 0.00 H new ATOM 0 HB2 PRO A 36 5.437 -6.535 0.909 1.00 0.00 H new ATOM 0 HB3 PRO A 36 4.683 -5.480 -0.270 1.00 0.00 H new ATOM 0 HG2 PRO A 36 7.140 -7.189 -0.551 1.00 0.00 H new ATOM 0 HG3 PRO A 36 5.863 -6.892 -1.715 1.00 0.00 H new ATOM 0 HD2 PRO A 36 8.294 -5.630 -1.843 1.00 0.00 H new ATOM 0 HD3 PRO A 36 6.825 -4.901 -2.460 1.00 0.00 H new ATOM 559 N PRO A 37 6.754 -4.814 3.017 1.00 0.00 N ATOM 560 CA PRO A 37 7.449 -5.179 4.270 1.00 0.00 C ATOM 561 C PRO A 37 7.254 -6.667 4.575 1.00 0.00 C ATOM 562 O PRO A 37 6.378 -7.311 4.033 1.00 0.00 O ATOM 563 CB PRO A 37 6.763 -4.314 5.321 1.00 0.00 C ATOM 564 CG PRO A 37 5.398 -4.021 4.769 1.00 0.00 C ATOM 565 CD PRO A 37 5.462 -4.170 3.267 1.00 0.00 C ATOM 0 HA PRO A 37 8.526 -5.017 4.228 1.00 0.00 H new ATOM 0 HB2 PRO A 37 6.697 -4.835 6.276 1.00 0.00 H new ATOM 0 HB3 PRO A 37 7.321 -3.394 5.498 1.00 0.00 H new ATOM 0 HG2 PRO A 37 4.662 -4.706 5.189 1.00 0.00 H new ATOM 0 HG3 PRO A 37 5.086 -3.012 5.039 1.00 0.00 H new ATOM 0 HD2 PRO A 37 4.637 -4.776 2.893 1.00 0.00 H new ATOM 0 HD3 PRO A 37 5.398 -3.203 2.769 1.00 0.00 H new