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 Single : A 7 THR OG1 : rot -41:sc= 0.421 USER MOD Single : A 11 CYS SG : rot 180:sc= 0 USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot -103:sc= 0.0544 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 GLN : amide:sc= -0.631 K(o=-0.63,f=-1.9!) USER MOD Single : A 21 SER OG : rot 180:sc= 0.218 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 CYS SG : rot 102:sc= 1.23 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= -0.0272 X(o=-0.027,f=-0.45) USER MOD ----------------------------------------------------------------- ATOM 89 N THR A 7 7.326 3.126 0.663 1.00 0.00 N ATOM 90 CA THR A 7 7.397 1.680 0.304 1.00 0.00 C ATOM 91 C THR A 7 5.989 1.106 0.124 1.00 0.00 C ATOM 92 O THR A 7 5.007 1.820 0.156 1.00 0.00 O ATOM 93 CB THR A 7 8.099 1.013 1.488 1.00 0.00 C ATOM 94 OG1 THR A 7 7.498 1.450 2.700 1.00 0.00 O ATOM 95 CG2 THR A 7 9.581 1.392 1.486 1.00 0.00 C ATOM 0 HA THR A 7 7.928 1.514 -0.633 1.00 0.00 H new ATOM 0 HB THR A 7 8.004 -0.070 1.404 1.00 0.00 H new ATOM 0 HG1 THR A 7 7.306 2.409 2.643 1.00 0.00 H new ATOM 0 HG21 THR A 7 10.079 0.916 2.330 1.00 0.00 H new ATOM 0 HG22 THR A 7 10.041 1.056 0.557 1.00 0.00 H new ATOM 0 HG23 THR A 7 9.680 2.474 1.570 1.00 0.00 H new ATOM 103 N GLY A 8 5.885 -0.181 -0.064 1.00 0.00 N ATOM 104 CA GLY A 8 4.542 -0.800 -0.246 1.00 0.00 C ATOM 105 C GLY A 8 3.830 -0.881 1.106 1.00 0.00 C ATOM 106 O GLY A 8 2.619 -0.840 1.183 1.00 0.00 O ATOM 0 H GLY A 8 6.671 -0.830 -0.099 1.00 0.00 H new ATOM 0 HA2 GLY A 8 3.950 -0.210 -0.946 1.00 0.00 H new ATOM 0 HA3 GLY A 8 4.644 -1.797 -0.675 1.00 0.00 H new ATOM 110 N ALA A 9 4.575 -0.993 2.173 1.00 0.00 N ATOM 111 CA ALA A 9 3.940 -1.074 3.520 1.00 0.00 C ATOM 112 C ALA A 9 3.135 0.197 3.800 1.00 0.00 C ATOM 113 O ALA A 9 2.193 0.191 4.569 1.00 0.00 O ATOM 114 CB ALA A 9 5.106 -1.198 4.502 1.00 0.00 C ATOM 0 H ALA A 9 5.594 -1.032 2.170 1.00 0.00 H new ATOM 0 HA ALA A 9 3.249 -1.913 3.602 1.00 0.00 H new ATOM 0 HB1 ALA A 9 4.720 -1.263 5.519 1.00 0.00 H new ATOM 0 HB2 ALA A 9 5.680 -2.096 4.274 1.00 0.00 H new ATOM 0 HB3 ALA A 9 5.751 -0.323 4.414 1.00 0.00 H new ATOM 120 N GLU A 10 3.495 1.287 3.180 1.00 0.00 N ATOM 121 CA GLU A 10 2.749 2.559 3.410 1.00 0.00 C ATOM 122 C GLU A 10 1.436 2.551 2.622 1.00 0.00 C ATOM 123 O GLU A 10 0.465 3.170 3.011 1.00 0.00 O ATOM 124 CB GLU A 10 3.676 3.662 2.898 1.00 0.00 C ATOM 125 CG GLU A 10 4.946 3.698 3.752 1.00 0.00 C ATOM 126 CD GLU A 10 4.872 4.872 4.730 1.00 0.00 C ATOM 127 OE1 GLU A 10 5.140 5.985 4.309 1.00 0.00 O ATOM 128 OE2 GLU A 10 4.549 4.638 5.883 1.00 0.00 O ATOM 0 H GLU A 10 4.273 1.353 2.524 1.00 0.00 H new ATOM 0 HA GLU A 10 2.489 2.701 4.459 1.00 0.00 H new ATOM 0 HB2 GLU A 10 3.932 3.481 1.854 1.00 0.00 H new ATOM 0 HB3 GLU A 10 3.169 4.626 2.940 1.00 0.00 H new ATOM 0 HG2 GLU A 10 5.055 2.762 4.299 1.00 0.00 H new ATOM 0 HG3 GLU A 10 5.824 3.798 3.113 1.00 0.00 H new ATOM 135 N CYS A 11 1.398 1.853 1.519 1.00 0.00 N ATOM 136 CA CYS A 11 0.146 1.804 0.709 1.00 0.00 C ATOM 137 C CYS A 11 -0.710 0.609 1.143 1.00 0.00 C ATOM 138 O CYS A 11 -1.915 0.606 0.986 1.00 0.00 O ATOM 139 CB CYS A 11 0.613 1.640 -0.737 1.00 0.00 C ATOM 140 SG CYS A 11 -0.618 2.354 -1.856 1.00 0.00 S ATOM 0 H CYS A 11 2.179 1.315 1.144 1.00 0.00 H new ATOM 0 HA CYS A 11 -0.467 2.697 0.834 1.00 0.00 H new ATOM 0 HB2 CYS A 11 1.576 2.132 -0.877 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.758 0.584 -0.966 1.00 0.00 H new ATOM 0 HG CYS A 11 -0.219 2.216 -3.085 1.00 0.00 H new ATOM 145 N TYR A 12 -0.093 -0.404 1.688 1.00 0.00 N ATOM 146 CA TYR A 12 -0.863 -1.600 2.137 1.00 0.00 C ATOM 147 C TYR A 12 -2.058 -1.174 3.004 1.00 0.00 C ATOM 148 O TYR A 12 -3.173 -1.607 2.793 1.00 0.00 O ATOM 149 CB TYR A 12 0.158 -2.427 2.943 1.00 0.00 C ATOM 150 CG TYR A 12 -0.508 -3.121 4.115 1.00 0.00 C ATOM 151 CD1 TYR A 12 -1.551 -4.028 3.895 1.00 0.00 C ATOM 152 CD2 TYR A 12 -0.080 -2.853 5.422 1.00 0.00 C ATOM 153 CE1 TYR A 12 -2.166 -4.667 4.979 1.00 0.00 C ATOM 154 CE2 TYR A 12 -0.694 -3.492 6.505 1.00 0.00 C ATOM 155 CZ TYR A 12 -1.737 -4.398 6.284 1.00 0.00 C ATOM 156 OH TYR A 12 -2.343 -5.029 7.353 1.00 0.00 O ATOM 0 H TYR A 12 0.914 -0.455 1.842 1.00 0.00 H new ATOM 0 HA TYR A 12 -1.285 -2.171 1.310 1.00 0.00 H new ATOM 0 HB2 TYR A 12 0.624 -3.168 2.294 1.00 0.00 H new ATOM 0 HB3 TYR A 12 0.953 -1.776 3.306 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -1.882 -4.235 2.888 1.00 0.00 H new ATOM 0 HD2 TYR A 12 0.724 -2.153 5.594 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -2.971 -5.367 4.808 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -0.363 -3.286 7.512 1.00 0.00 H new ATOM 0 HH TYR A 12 -1.925 -4.731 8.188 1.00 0.00 H new ATOM 166 N SER A 13 -1.832 -0.350 3.988 1.00 0.00 N ATOM 167 CA SER A 13 -2.953 0.079 4.881 1.00 0.00 C ATOM 168 C SER A 13 -4.185 0.497 4.070 1.00 0.00 C ATOM 169 O SER A 13 -5.243 -0.087 4.196 1.00 0.00 O ATOM 170 CB SER A 13 -2.406 1.267 5.669 1.00 0.00 C ATOM 171 OG SER A 13 -1.452 1.960 4.875 1.00 0.00 O ATOM 0 H SER A 13 -0.921 0.047 4.216 1.00 0.00 H new ATOM 0 HA SER A 13 -3.277 -0.734 5.530 1.00 0.00 H new ATOM 0 HB2 SER A 13 -3.219 1.937 5.949 1.00 0.00 H new ATOM 0 HB3 SER A 13 -1.944 0.922 6.594 1.00 0.00 H new ATOM 0 HG SER A 13 -0.548 1.735 5.179 1.00 0.00 H new ATOM 177 N TRP A 14 -4.069 1.504 3.248 1.00 0.00 N ATOM 178 CA TRP A 14 -5.251 1.949 2.449 1.00 0.00 C ATOM 179 C TRP A 14 -5.673 0.856 1.467 1.00 0.00 C ATOM 180 O TRP A 14 -6.844 0.592 1.278 1.00 0.00 O ATOM 181 CB TRP A 14 -4.783 3.191 1.691 1.00 0.00 C ATOM 182 CG TRP A 14 -5.833 3.596 0.706 1.00 0.00 C ATOM 183 CD1 TRP A 14 -7.056 4.076 1.027 1.00 0.00 C ATOM 184 CD2 TRP A 14 -5.775 3.564 -0.749 1.00 0.00 C ATOM 185 NE1 TRP A 14 -7.752 4.342 -0.138 1.00 0.00 N ATOM 186 CE2 TRP A 14 -7.005 4.043 -1.259 1.00 0.00 C ATOM 187 CE3 TRP A 14 -4.785 3.172 -1.666 1.00 0.00 C ATOM 188 CZ2 TRP A 14 -7.243 4.129 -2.633 1.00 0.00 C ATOM 189 CZ3 TRP A 14 -5.020 3.257 -3.048 1.00 0.00 C ATOM 190 CH2 TRP A 14 -6.247 3.735 -3.530 1.00 0.00 C ATOM 0 H TRP A 14 -3.213 2.037 3.094 1.00 0.00 H new ATOM 0 HA TRP A 14 -6.113 2.159 3.083 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -4.590 4.006 2.389 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -3.845 2.984 1.175 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -7.428 4.227 2.030 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -8.701 4.714 -0.165 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -3.836 2.803 -1.305 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -8.190 4.497 -2.999 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -4.252 2.953 -3.743 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -6.422 3.799 -4.594 1.00 0.00 H new ATOM 201 N CYS A 15 -4.726 0.219 0.840 1.00 0.00 N ATOM 202 CA CYS A 15 -5.059 -0.858 -0.134 1.00 0.00 C ATOM 203 C CYS A 15 -5.967 -1.909 0.527 1.00 0.00 C ATOM 204 O CYS A 15 -6.616 -2.688 -0.142 1.00 0.00 O ATOM 205 CB CYS A 15 -3.689 -1.433 -0.529 1.00 0.00 C ATOM 206 SG CYS A 15 -3.808 -3.198 -0.917 1.00 0.00 S ATOM 0 H CYS A 15 -3.729 0.398 0.960 1.00 0.00 H new ATOM 0 HA CYS A 15 -5.612 -0.506 -1.005 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.300 -0.893 -1.393 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.980 -1.284 0.286 1.00 0.00 H new ATOM 211 N ILE A 16 -6.018 -1.933 1.831 1.00 0.00 N ATOM 212 CA ILE A 16 -6.886 -2.929 2.528 1.00 0.00 C ATOM 213 C ILE A 16 -8.314 -2.392 2.649 1.00 0.00 C ATOM 214 O ILE A 16 -9.243 -3.129 2.909 1.00 0.00 O ATOM 215 CB ILE A 16 -6.256 -3.094 3.911 1.00 0.00 C ATOM 216 CG1 ILE A 16 -4.887 -3.771 3.773 1.00 0.00 C ATOM 217 CG2 ILE A 16 -7.167 -3.951 4.793 1.00 0.00 C ATOM 218 CD1 ILE A 16 -5.065 -5.268 3.515 1.00 0.00 C ATOM 0 H ILE A 16 -5.497 -1.307 2.445 1.00 0.00 H new ATOM 0 HA ILE A 16 -6.949 -3.875 1.990 1.00 0.00 H new ATOM 0 HB ILE A 16 -6.130 -2.113 4.370 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -4.329 -3.317 2.954 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -4.303 -3.617 4.681 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -6.715 -4.067 5.778 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -8.138 -3.465 4.894 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -7.298 -4.932 4.336 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -4.087 -5.739 3.419 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -5.605 -5.719 4.348 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -5.630 -5.414 2.595 1.00 0.00 H new ATOM 230 N LYS A 17 -8.496 -1.112 2.464 1.00 0.00 N ATOM 231 CA LYS A 17 -9.867 -0.534 2.573 1.00 0.00 C ATOM 232 C LYS A 17 -10.868 -1.411 1.824 1.00 0.00 C ATOM 233 O LYS A 17 -11.954 -1.675 2.301 1.00 0.00 O ATOM 234 CB LYS A 17 -9.772 0.849 1.926 1.00 0.00 C ATOM 235 CG LYS A 17 -8.935 1.778 2.809 1.00 0.00 C ATOM 236 CD LYS A 17 -9.849 2.518 3.790 1.00 0.00 C ATOM 237 CE LYS A 17 -9.550 2.055 5.218 1.00 0.00 C ATOM 238 NZ LYS A 17 -10.884 1.783 5.822 1.00 0.00 N ATOM 0 H LYS A 17 -7.758 -0.444 2.243 1.00 0.00 H new ATOM 0 HA LYS A 17 -10.208 -0.474 3.606 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -9.321 0.768 0.937 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -10.770 1.265 1.788 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -8.189 1.201 3.356 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -8.394 2.494 2.190 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -9.695 3.594 3.706 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -10.894 2.326 3.546 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -8.926 1.161 5.221 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -9.012 2.821 5.777 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -10.762 1.461 6.803 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -11.454 2.653 5.812 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -11.370 1.045 5.273 1.00 0.00 H new ATOM 252 N GLN A 18 -10.513 -1.876 0.657 1.00 0.00 N ATOM 253 CA GLN A 18 -11.450 -2.746 -0.107 1.00 0.00 C ATOM 254 C GLN A 18 -11.783 -3.981 0.731 1.00 0.00 C ATOM 255 O GLN A 18 -12.826 -4.586 0.586 1.00 0.00 O ATOM 256 CB GLN A 18 -10.694 -3.148 -1.376 1.00 0.00 C ATOM 257 CG GLN A 18 -10.135 -1.903 -2.072 1.00 0.00 C ATOM 258 CD GLN A 18 -11.220 -0.827 -2.153 1.00 0.00 C ATOM 259 OE1 GLN A 18 -12.379 -1.130 -2.352 1.00 0.00 O ATOM 260 NE2 GLN A 18 -10.890 0.427 -2.006 1.00 0.00 N ATOM 0 H GLN A 18 -9.619 -1.692 0.202 1.00 0.00 H new ATOM 0 HA GLN A 18 -12.387 -2.243 -0.347 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -9.881 -3.829 -1.124 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -11.361 -3.683 -2.052 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -9.273 -1.524 -1.523 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -9.788 -2.159 -3.073 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -9.917 0.682 -1.839 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -11.605 1.152 -2.058 1.00 0.00 H new ATOM 269 N ASP A 19 -10.898 -4.348 1.616 1.00 0.00 N ATOM 270 CA ASP A 19 -11.149 -5.538 2.478 1.00 0.00 C ATOM 271 C ASP A 19 -11.453 -6.773 1.624 1.00 0.00 C ATOM 272 O ASP A 19 -12.355 -7.532 1.922 1.00 0.00 O ATOM 273 CB ASP A 19 -12.366 -5.160 3.323 1.00 0.00 C ATOM 274 CG ASP A 19 -12.169 -5.658 4.755 1.00 0.00 C ATOM 275 OD1 ASP A 19 -11.068 -6.081 5.068 1.00 0.00 O ATOM 276 OD2 ASP A 19 -13.121 -5.608 5.515 1.00 0.00 O ATOM 0 H ASP A 19 -10.010 -3.874 1.780 1.00 0.00 H new ATOM 0 HA ASP A 19 -10.282 -5.789 3.090 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -12.503 -4.079 3.319 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -13.268 -5.597 2.896 1.00 0.00 H new ATOM 281 N LEU A 20 -10.705 -6.997 0.575 1.00 0.00 N ATOM 282 CA LEU A 20 -10.968 -8.205 -0.266 1.00 0.00 C ATOM 283 C LEU A 20 -10.405 -9.442 0.434 1.00 0.00 C ATOM 284 O LEU A 20 -10.978 -10.512 0.394 1.00 0.00 O ATOM 285 CB LEU A 20 -10.229 -7.978 -1.589 1.00 0.00 C ATOM 286 CG LEU A 20 -10.412 -6.535 -2.062 1.00 0.00 C ATOM 287 CD1 LEU A 20 -9.970 -6.422 -3.523 1.00 0.00 C ATOM 288 CD2 LEU A 20 -11.885 -6.143 -1.947 1.00 0.00 C ATOM 0 H LEU A 20 -9.933 -6.406 0.266 1.00 0.00 H new ATOM 0 HA LEU A 20 -12.035 -8.358 -0.429 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -9.168 -8.194 -1.462 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -10.606 -8.666 -2.346 1.00 0.00 H new ATOM 0 HG LEU A 20 -9.810 -5.870 -1.443 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -10.099 -5.395 -3.864 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -8.920 -6.704 -3.608 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -10.575 -7.087 -4.139 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -12.015 -5.115 -2.284 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -12.488 -6.807 -2.567 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -12.204 -6.227 -0.908 1.00 0.00 H new ATOM 300 N SER A 21 -9.277 -9.293 1.075 1.00 0.00 N ATOM 301 CA SER A 21 -8.646 -10.441 1.786 1.00 0.00 C ATOM 302 C SER A 21 -7.206 -10.080 2.164 1.00 0.00 C ATOM 303 O SER A 21 -6.477 -9.507 1.379 1.00 0.00 O ATOM 304 CB SER A 21 -8.662 -11.596 0.785 1.00 0.00 C ATOM 305 OG SER A 21 -7.604 -12.495 1.089 1.00 0.00 O ATOM 0 H SER A 21 -8.761 -8.415 1.137 1.00 0.00 H new ATOM 0 HA SER A 21 -9.171 -10.701 2.705 1.00 0.00 H new ATOM 0 HB2 SER A 21 -9.619 -12.115 0.827 1.00 0.00 H new ATOM 0 HB3 SER A 21 -8.550 -11.215 -0.230 1.00 0.00 H new ATOM 0 HG SER A 21 -7.612 -13.238 0.450 1.00 0.00 H new ATOM 311 N LYS A 22 -6.793 -10.401 3.358 1.00 0.00 N ATOM 312 CA LYS A 22 -5.401 -10.065 3.777 1.00 0.00 C ATOM 313 C LYS A 22 -4.393 -10.560 2.736 1.00 0.00 C ATOM 314 O LYS A 22 -3.269 -10.100 2.679 1.00 0.00 O ATOM 315 CB LYS A 22 -5.205 -10.791 5.110 1.00 0.00 C ATOM 316 CG LYS A 22 -5.752 -9.926 6.250 1.00 0.00 C ATOM 317 CD LYS A 22 -6.477 -10.814 7.264 1.00 0.00 C ATOM 318 CE LYS A 22 -5.487 -11.811 7.872 1.00 0.00 C ATOM 319 NZ LYS A 22 -6.165 -13.135 7.777 1.00 0.00 N ATOM 0 H LYS A 22 -7.356 -10.880 4.061 1.00 0.00 H new ATOM 0 HA LYS A 22 -5.247 -8.990 3.871 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -5.718 -11.753 5.091 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -4.147 -10.997 5.272 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -4.937 -9.390 6.737 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -6.436 -9.175 5.855 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -6.920 -10.201 8.049 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -7.294 -11.347 6.777 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -4.543 -11.811 7.328 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -5.258 -11.558 8.907 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -5.547 -13.871 8.175 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -7.057 -13.107 8.310 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -6.364 -13.352 6.780 1.00 0.00 H new ATOM 333 N ASP A 23 -4.783 -11.491 1.908 1.00 0.00 N ATOM 334 CA ASP A 23 -3.844 -12.006 0.870 1.00 0.00 C ATOM 335 C ASP A 23 -3.998 -11.200 -0.423 1.00 0.00 C ATOM 336 O ASP A 23 -3.179 -11.279 -1.317 1.00 0.00 O ATOM 337 CB ASP A 23 -4.253 -13.461 0.645 1.00 0.00 C ATOM 338 CG ASP A 23 -3.057 -14.247 0.101 1.00 0.00 C ATOM 339 OD1 ASP A 23 -2.101 -14.419 0.840 1.00 0.00 O ATOM 340 OD2 ASP A 23 -3.118 -14.662 -1.044 1.00 0.00 O ATOM 0 H ASP A 23 -5.710 -11.917 1.905 1.00 0.00 H new ATOM 0 HA ASP A 23 -2.802 -11.922 1.179 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -4.597 -13.902 1.580 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -5.085 -13.512 -0.057 1.00 0.00 H new ATOM 345 N TRP A 24 -5.044 -10.427 -0.529 1.00 0.00 N ATOM 346 CA TRP A 24 -5.252 -9.617 -1.763 1.00 0.00 C ATOM 347 C TRP A 24 -4.341 -8.383 -1.742 1.00 0.00 C ATOM 348 O TRP A 24 -3.591 -8.133 -2.665 1.00 0.00 O ATOM 349 CB TRP A 24 -6.747 -9.227 -1.730 1.00 0.00 C ATOM 350 CG TRP A 24 -6.922 -7.736 -1.604 1.00 0.00 C ATOM 351 CD1 TRP A 24 -7.191 -7.074 -0.454 1.00 0.00 C ATOM 352 CD2 TRP A 24 -6.842 -6.724 -2.647 1.00 0.00 C ATOM 353 NE1 TRP A 24 -7.280 -5.721 -0.727 1.00 0.00 N ATOM 354 CE2 TRP A 24 -7.074 -5.454 -2.067 1.00 0.00 C ATOM 355 CE3 TRP A 24 -6.594 -6.785 -4.027 1.00 0.00 C ATOM 356 CZ2 TRP A 24 -7.060 -4.287 -2.831 1.00 0.00 C ATOM 357 CZ3 TRP A 24 -6.579 -5.613 -4.801 1.00 0.00 C ATOM 358 CH2 TRP A 24 -6.811 -4.367 -4.205 1.00 0.00 C ATOM 0 H TRP A 24 -5.764 -10.321 0.186 1.00 0.00 H new ATOM 0 HA TRP A 24 -5.005 -10.160 -2.675 1.00 0.00 H new ATOM 0 HB2 TRP A 24 -7.236 -9.577 -2.639 1.00 0.00 H new ATOM 0 HB3 TRP A 24 -7.236 -9.725 -0.893 1.00 0.00 H new ATOM 0 HD1 TRP A 24 -7.316 -7.528 0.518 1.00 0.00 H new ATOM 0 HE1 TRP A 24 -7.474 -5.007 -0.025 1.00 0.00 H new ATOM 0 HE3 TRP A 24 -6.413 -7.740 -4.497 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 -7.240 -3.329 -2.365 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 -6.387 -5.673 -5.862 1.00 0.00 H new ATOM 0 HH2 TRP A 24 -6.798 -3.469 -4.805 1.00 0.00 H new ATOM 369 N CYS A 25 -4.420 -7.607 -0.700 1.00 0.00 N ATOM 370 CA CYS A 25 -3.583 -6.379 -0.617 1.00 0.00 C ATOM 371 C CYS A 25 -2.096 -6.735 -0.622 1.00 0.00 C ATOM 372 O CYS A 25 -1.310 -6.149 -1.340 1.00 0.00 O ATOM 373 CB CYS A 25 -3.971 -5.730 0.707 1.00 0.00 C ATOM 374 SG CYS A 25 -3.227 -4.090 0.796 1.00 0.00 S ATOM 0 H CYS A 25 -5.030 -7.770 0.101 1.00 0.00 H new ATOM 0 HA CYS A 25 -3.746 -5.716 -1.466 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -5.056 -5.656 0.787 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -3.631 -6.344 1.541 1.00 0.00 H new ATOM 379 N CYS A 26 -1.701 -7.686 0.177 1.00 0.00 N ATOM 380 CA CYS A 26 -0.265 -8.070 0.217 1.00 0.00 C ATOM 381 C CYS A 26 0.288 -8.166 -1.207 1.00 0.00 C ATOM 382 O CYS A 26 1.439 -7.873 -1.458 1.00 0.00 O ATOM 383 CB CYS A 26 -0.242 -9.437 0.901 1.00 0.00 C ATOM 384 SG CYS A 26 -0.411 -9.219 2.691 1.00 0.00 S ATOM 0 H CYS A 26 -2.310 -8.213 0.803 1.00 0.00 H new ATOM 0 HA CYS A 26 0.349 -7.342 0.748 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -1.053 -10.059 0.521 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.690 -9.954 0.673 1.00 0.00 H new ATOM 0 HG CYS A 26 -1.631 -9.493 3.048 1.00 0.00 H new ATOM 389 N ASP A 27 -0.528 -8.571 -2.143 1.00 0.00 N ATOM 390 CA ASP A 27 -0.049 -8.681 -3.549 1.00 0.00 C ATOM 391 C ASP A 27 -0.186 -7.336 -4.270 1.00 0.00 C ATOM 392 O ASP A 27 0.575 -7.020 -5.163 1.00 0.00 O ATOM 393 CB ASP A 27 -0.954 -9.729 -4.198 1.00 0.00 C ATOM 394 CG ASP A 27 -0.619 -9.841 -5.686 1.00 0.00 C ATOM 395 OD1 ASP A 27 -1.100 -9.016 -6.447 1.00 0.00 O ATOM 396 OD2 ASP A 27 0.115 -10.748 -6.041 1.00 0.00 O ATOM 0 H ASP A 27 -1.503 -8.830 -1.994 1.00 0.00 H new ATOM 0 HA ASP A 27 1.003 -8.961 -3.600 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -0.818 -10.694 -3.710 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -2.000 -9.451 -4.070 1.00 0.00 H new ATOM 401 N PHE A 28 -1.157 -6.546 -3.896 1.00 0.00 N ATOM 402 CA PHE A 28 -1.349 -5.227 -4.569 1.00 0.00 C ATOM 403 C PHE A 28 -0.159 -4.299 -4.296 1.00 0.00 C ATOM 404 O PHE A 28 0.201 -3.485 -5.123 1.00 0.00 O ATOM 405 CB PHE A 28 -2.633 -4.656 -3.958 1.00 0.00 C ATOM 406 CG PHE A 28 -2.707 -3.168 -4.219 1.00 0.00 C ATOM 407 CD1 PHE A 28 -3.293 -2.691 -5.397 1.00 0.00 C ATOM 408 CD2 PHE A 28 -2.189 -2.268 -3.281 1.00 0.00 C ATOM 409 CE1 PHE A 28 -3.361 -1.312 -5.638 1.00 0.00 C ATOM 410 CE2 PHE A 28 -2.256 -0.890 -3.520 1.00 0.00 C ATOM 411 CZ PHE A 28 -2.843 -0.413 -4.699 1.00 0.00 C ATOM 0 H PHE A 28 -1.825 -6.756 -3.154 1.00 0.00 H new ATOM 0 HA PHE A 28 -1.419 -5.327 -5.652 1.00 0.00 H new ATOM 0 HB2 PHE A 28 -3.503 -5.153 -4.387 1.00 0.00 H new ATOM 0 HB3 PHE A 28 -2.653 -4.848 -2.885 1.00 0.00 H new ATOM 0 HD1 PHE A 28 -3.693 -3.386 -6.121 1.00 0.00 H new ATOM 0 HD2 PHE A 28 -1.737 -2.637 -2.372 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -3.813 -0.944 -6.547 1.00 0.00 H new ATOM 0 HE2 PHE A 28 -1.856 -0.196 -2.796 1.00 0.00 H new ATOM 0 HZ PHE A 28 -2.896 0.650 -4.884 1.00 0.00 H new ATOM 421 N VAL A 29 0.453 -4.405 -3.148 1.00 0.00 N ATOM 422 CA VAL A 29 1.612 -3.512 -2.848 1.00 0.00 C ATOM 423 C VAL A 29 2.760 -3.797 -3.821 1.00 0.00 C ATOM 424 O VAL A 29 3.421 -2.895 -4.294 1.00 0.00 O ATOM 425 CB VAL A 29 2.027 -3.830 -1.407 1.00 0.00 C ATOM 426 CG1 VAL A 29 0.784 -4.005 -0.532 1.00 0.00 C ATOM 427 CG2 VAL A 29 2.857 -5.116 -1.378 1.00 0.00 C ATOM 0 H VAL A 29 0.205 -5.064 -2.410 1.00 0.00 H new ATOM 0 HA VAL A 29 1.353 -2.459 -2.958 1.00 0.00 H new ATOM 0 HB VAL A 29 2.625 -3.004 -1.021 1.00 0.00 H new ATOM 0 HG11 VAL A 29 1.088 -4.231 0.490 1.00 0.00 H new ATOM 0 HG12 VAL A 29 0.199 -3.085 -0.542 1.00 0.00 H new ATOM 0 HG13 VAL A 29 0.178 -4.824 -0.920 1.00 0.00 H new ATOM 0 HG21 VAL A 29 3.149 -5.337 -0.352 1.00 0.00 H new ATOM 0 HG22 VAL A 29 2.264 -5.941 -1.772 1.00 0.00 H new ATOM 0 HG23 VAL A 29 3.750 -4.987 -1.990 1.00 0.00 H new ATOM 437 N LYS A 30 3.001 -5.043 -4.126 1.00 0.00 N ATOM 438 CA LYS A 30 4.104 -5.372 -5.071 1.00 0.00 C ATOM 439 C LYS A 30 3.619 -5.205 -6.517 1.00 0.00 C ATOM 440 O LYS A 30 4.400 -5.033 -7.431 1.00 0.00 O ATOM 441 CB LYS A 30 4.479 -6.831 -4.759 1.00 0.00 C ATOM 442 CG LYS A 30 3.730 -7.796 -5.687 1.00 0.00 C ATOM 443 CD LYS A 30 3.535 -9.135 -4.977 1.00 0.00 C ATOM 444 CE LYS A 30 3.679 -10.276 -5.987 1.00 0.00 C ATOM 445 NZ LYS A 30 4.013 -11.478 -5.170 1.00 0.00 N ATOM 0 H LYS A 30 2.484 -5.844 -3.763 1.00 0.00 H new ATOM 0 HA LYS A 30 4.967 -4.715 -4.959 1.00 0.00 H new ATOM 0 HB2 LYS A 30 5.554 -6.968 -4.876 1.00 0.00 H new ATOM 0 HB3 LYS A 30 4.240 -7.059 -3.720 1.00 0.00 H new ATOM 0 HG2 LYS A 30 2.764 -7.375 -5.964 1.00 0.00 H new ATOM 0 HG3 LYS A 30 4.292 -7.940 -6.610 1.00 0.00 H new ATOM 0 HD2 LYS A 30 4.270 -9.246 -4.180 1.00 0.00 H new ATOM 0 HD3 LYS A 30 2.551 -9.171 -4.510 1.00 0.00 H new ATOM 0 HE2 LYS A 30 2.756 -10.425 -6.548 1.00 0.00 H new ATOM 0 HE3 LYS A 30 4.463 -10.063 -6.714 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 4.127 -12.302 -5.795 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 4.899 -11.311 -4.652 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 3.246 -11.661 -4.492 1.00 0.00 H new ATOM 459 N ASP A 31 2.332 -5.255 -6.725 1.00 0.00 N ATOM 460 CA ASP A 31 1.796 -5.098 -8.106 1.00 0.00 C ATOM 461 C ASP A 31 2.104 -3.695 -8.631 1.00 0.00 C ATOM 462 O ASP A 31 2.264 -3.486 -9.817 1.00 0.00 O ATOM 463 CB ASP A 31 0.287 -5.306 -7.970 1.00 0.00 C ATOM 464 CG ASP A 31 -0.190 -6.284 -9.043 1.00 0.00 C ATOM 465 OD1 ASP A 31 0.036 -6.009 -10.210 1.00 0.00 O ATOM 466 OD2 ASP A 31 -0.773 -7.293 -8.681 1.00 0.00 O ATOM 0 H ASP A 31 1.629 -5.398 -5.999 1.00 0.00 H new ATOM 0 HA ASP A 31 2.240 -5.804 -8.808 1.00 0.00 H new ATOM 0 HB2 ASP A 31 0.050 -5.693 -6.979 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -0.233 -4.354 -8.073 1.00 0.00 H new ATOM 471 N ILE A 32 2.192 -2.732 -7.755 1.00 0.00 N ATOM 472 CA ILE A 32 2.493 -1.341 -8.203 1.00 0.00 C ATOM 473 C ILE A 32 4.008 -1.132 -8.302 1.00 0.00 C ATOM 474 O ILE A 32 4.491 -0.017 -8.320 1.00 0.00 O ATOM 475 CB ILE A 32 1.891 -0.438 -7.128 1.00 0.00 C ATOM 476 CG1 ILE A 32 2.539 -0.750 -5.778 1.00 0.00 C ATOM 477 CG2 ILE A 32 0.384 -0.689 -7.038 1.00 0.00 C ATOM 478 CD1 ILE A 32 2.253 0.390 -4.800 1.00 0.00 C ATOM 0 H ILE A 32 2.069 -2.847 -6.749 1.00 0.00 H new ATOM 0 HA ILE A 32 2.081 -1.126 -9.189 1.00 0.00 H new ATOM 0 HB ILE A 32 2.073 0.605 -7.386 1.00 0.00 H new ATOM 0 HG12 ILE A 32 2.149 -1.688 -5.384 1.00 0.00 H new ATOM 0 HG13 ILE A 32 3.615 -0.878 -5.900 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -0.047 -0.045 -6.271 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -0.080 -0.468 -8.000 1.00 0.00 H new ATOM 0 HG23 ILE A 32 0.204 -1.732 -6.779 1.00 0.00 H new ATOM 0 HD11 ILE A 32 2.714 0.168 -3.838 1.00 0.00 H new ATOM 0 HD12 ILE A 32 2.664 1.319 -5.194 1.00 0.00 H new ATOM 0 HD13 ILE A 32 1.176 0.496 -4.670 1.00 0.00 H new ATOM 490 N ARG A 33 4.761 -2.199 -8.374 1.00 0.00 N ATOM 491 CA ARG A 33 6.246 -2.073 -8.482 1.00 0.00 C ATOM 492 C ARG A 33 6.851 -1.587 -7.160 1.00 0.00 C ATOM 493 O ARG A 33 7.450 -0.531 -7.095 1.00 0.00 O ATOM 494 CB ARG A 33 6.485 -1.042 -9.588 1.00 0.00 C ATOM 495 CG ARG A 33 7.792 -1.363 -10.315 1.00 0.00 C ATOM 496 CD ARG A 33 8.976 -0.877 -9.477 1.00 0.00 C ATOM 497 NE ARG A 33 8.761 0.590 -9.326 1.00 0.00 N ATOM 498 CZ ARG A 33 9.054 1.403 -10.307 1.00 0.00 C ATOM 499 NH1 ARG A 33 9.536 0.935 -11.428 1.00 0.00 N ATOM 500 NH2 ARG A 33 8.860 2.686 -10.169 1.00 0.00 N ATOM 0 H ARG A 33 4.410 -3.157 -8.363 1.00 0.00 H new ATOM 0 HA ARG A 33 6.714 -3.031 -8.706 1.00 0.00 H new ATOM 0 HB2 ARG A 33 5.654 -1.050 -10.293 1.00 0.00 H new ATOM 0 HB3 ARG A 33 6.531 -0.040 -9.161 1.00 0.00 H new ATOM 0 HG2 ARG A 33 7.871 -2.437 -10.486 1.00 0.00 H new ATOM 0 HG3 ARG A 33 7.804 -0.882 -11.293 1.00 0.00 H new ATOM 0 HD2 ARG A 33 9.005 -1.374 -8.507 1.00 0.00 H new ATOM 0 HD3 ARG A 33 9.924 -1.089 -9.972 1.00 0.00 H new ATOM 0 HE ARG A 33 8.384 0.961 -8.454 1.00 0.00 H new ATOM 0 HH11 ARG A 33 9.685 -0.068 -11.540 1.00 0.00 H new ATOM 0 HH12 ARG A 33 9.763 1.573 -12.191 1.00 0.00 H new ATOM 0 HH21 ARG A 33 8.480 3.053 -9.297 1.00 0.00 H new ATOM 0 HH22 ARG A 33 9.088 3.321 -10.934 1.00 0.00 H new ATOM 514 N MET A 34 6.713 -2.351 -6.109 1.00 0.00 N ATOM 515 CA MET A 34 7.296 -1.928 -4.803 1.00 0.00 C ATOM 516 C MET A 34 7.830 -3.149 -4.049 1.00 0.00 C ATOM 517 O MET A 34 7.800 -4.258 -4.547 1.00 0.00 O ATOM 518 CB MET A 34 6.141 -1.284 -4.036 1.00 0.00 C ATOM 519 CG MET A 34 5.923 0.141 -4.544 1.00 0.00 C ATOM 520 SD MET A 34 7.267 1.205 -3.960 1.00 0.00 S ATOM 521 CE MET A 34 6.353 2.766 -4.006 1.00 0.00 C ATOM 0 H MET A 34 6.224 -3.246 -6.098 1.00 0.00 H new ATOM 0 HA MET A 34 8.130 -1.238 -4.927 1.00 0.00 H new ATOM 0 HB2 MET A 34 5.232 -1.871 -4.166 1.00 0.00 H new ATOM 0 HB3 MET A 34 6.362 -1.271 -2.969 1.00 0.00 H new ATOM 0 HG2 MET A 34 5.887 0.148 -5.633 1.00 0.00 H new ATOM 0 HG3 MET A 34 4.965 0.521 -4.191 1.00 0.00 H new ATOM 0 HE1 MET A 34 7.002 3.578 -3.678 1.00 0.00 H new ATOM 0 HE2 MET A 34 6.015 2.960 -5.024 1.00 0.00 H new ATOM 0 HE3 MET A 34 5.490 2.702 -3.344 1.00 0.00 H new ATOM 531 N ASN A 35 8.319 -2.959 -2.854 1.00 0.00 N ATOM 532 CA ASN A 35 8.854 -4.114 -2.078 1.00 0.00 C ATOM 533 C ASN A 35 7.808 -4.610 -1.072 1.00 0.00 C ATOM 534 O ASN A 35 7.333 -3.853 -0.249 1.00 0.00 O ATOM 535 CB ASN A 35 10.083 -3.571 -1.351 1.00 0.00 C ATOM 536 CG ASN A 35 11.198 -4.616 -1.390 1.00 0.00 C ATOM 537 OD1 ASN A 35 11.011 -5.736 -0.958 1.00 0.00 O ATOM 538 ND2 ASN A 35 12.360 -4.296 -1.892 1.00 0.00 N ATOM 0 H ASN A 35 8.371 -2.056 -2.382 1.00 0.00 H new ATOM 0 HA ASN A 35 9.102 -4.960 -2.719 1.00 0.00 H new ATOM 0 HB2 ASN A 35 10.419 -2.647 -1.821 1.00 0.00 H new ATOM 0 HB3 ASN A 35 9.831 -3.330 -0.318 1.00 0.00 H new ATOM 0 HD21 ASN A 35 13.110 -4.986 -1.921 1.00 0.00 H new ATOM 0 HD22 ASN A 35 12.517 -3.356 -2.255 1.00 0.00 H new ATOM 545 N PRO A 36 7.483 -5.871 -1.178 1.00 0.00 N ATOM 546 CA PRO A 36 6.481 -6.478 -0.268 1.00 0.00 C ATOM 547 C PRO A 36 7.073 -6.720 1.121 1.00 0.00 C ATOM 548 O PRO A 36 7.973 -7.522 1.280 1.00 0.00 O ATOM 549 CB PRO A 36 6.154 -7.807 -0.928 1.00 0.00 C ATOM 550 CG PRO A 36 7.353 -8.141 -1.761 1.00 0.00 C ATOM 551 CD PRO A 36 8.010 -6.839 -2.145 1.00 0.00 C ATOM 0 HA PRO A 36 5.611 -5.837 -0.125 1.00 0.00 H new ATOM 0 HB2 PRO A 36 5.965 -8.580 -0.183 1.00 0.00 H new ATOM 0 HB3 PRO A 36 5.257 -7.731 -1.543 1.00 0.00 H new ATOM 0 HG2 PRO A 36 8.046 -8.771 -1.202 1.00 0.00 H new ATOM 0 HG3 PRO A 36 7.060 -8.700 -2.650 1.00 0.00 H new ATOM 0 HD2 PRO A 36 9.096 -6.909 -2.087 1.00 0.00 H new ATOM 0 HD3 PRO A 36 7.763 -6.555 -3.168 1.00 0.00 H new ATOM 559 N PRO A 37 6.538 -6.027 2.087 1.00 0.00 N ATOM 560 CA PRO A 37 7.011 -6.185 3.475 1.00 0.00 C ATOM 561 C PRO A 37 6.360 -7.414 4.117 1.00 0.00 C ATOM 562 O PRO A 37 5.152 -7.546 4.138 1.00 0.00 O ATOM 563 CB PRO A 37 6.545 -4.906 4.159 1.00 0.00 C ATOM 564 CG PRO A 37 5.363 -4.436 3.362 1.00 0.00 C ATOM 565 CD PRO A 37 5.462 -5.038 1.979 1.00 0.00 C ATOM 0 HA PRO A 37 8.088 -6.333 3.550 1.00 0.00 H new ATOM 0 HB2 PRO A 37 6.270 -5.093 5.197 1.00 0.00 H new ATOM 0 HB3 PRO A 37 7.335 -4.156 4.169 1.00 0.00 H new ATOM 0 HG2 PRO A 37 4.434 -4.739 3.844 1.00 0.00 H new ATOM 0 HG3 PRO A 37 5.351 -3.348 3.304 1.00 0.00 H new ATOM 0 HD2 PRO A 37 4.523 -5.504 1.680 1.00 0.00 H new ATOM 0 HD3 PRO A 37 5.693 -4.279 1.231 1.00 0.00 H new