USER MOD reduce.3.24.130724 H: found=0, std=0, add=233, rem=0, adj=7 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 130:sc= 0.549! USER MOD Set 1.2: A 26 CYS SG : rot 85:sc= 0.192 USER MOD Single : A 7 THR OG1 : rot 0:sc= -1.66! USER MOD Single : A 11 CYS SG : rot 180:sc= 0.0269 USER MOD Single : A 13 SER OG : rot 85:sc= 0.0284 USER MOD Single : A 17 LYS NZ :NH3+ -122:sc= -0.0179 (180deg=-0.295) USER MOD Single : A 18 GLN : amide:sc= -2.89 K(o=-2.9,f=-3.6!) USER MOD Single : A 21 SER OG : rot 180:sc= 0.0458 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 7.591 3.301 -0.256 1.00 0.00 N ATOM 90 CA THR A 7 7.493 1.818 -0.403 1.00 0.00 C ATOM 91 C THR A 7 6.031 1.390 -0.565 1.00 0.00 C ATOM 92 O THR A 7 5.152 2.206 -0.756 1.00 0.00 O ATOM 93 CB THR A 7 8.085 1.241 0.889 1.00 0.00 C ATOM 94 OG1 THR A 7 8.366 2.296 1.799 1.00 0.00 O ATOM 95 CG2 THR A 7 9.376 0.488 0.573 1.00 0.00 C ATOM 0 HA THR A 7 8.024 1.461 -1.285 1.00 0.00 H new ATOM 0 HB THR A 7 7.365 0.556 1.337 1.00 0.00 H new ATOM 0 HG1 THR A 7 8.118 3.153 1.393 1.00 0.00 H new ATOM 0 HG21 THR A 7 9.794 0.080 1.493 1.00 0.00 H new ATOM 0 HG22 THR A 7 9.162 -0.325 -0.121 1.00 0.00 H new ATOM 0 HG23 THR A 7 10.094 1.172 0.121 1.00 0.00 H new ATOM 103 N GLY A 8 5.769 0.112 -0.501 1.00 0.00 N ATOM 104 CA GLY A 8 4.368 -0.378 -0.663 1.00 0.00 C ATOM 105 C GLY A 8 3.626 -0.340 0.678 1.00 0.00 C ATOM 106 O GLY A 8 2.489 0.072 0.749 1.00 0.00 O ATOM 0 H GLY A 8 6.466 -0.616 -0.343 1.00 0.00 H new ATOM 0 HA2 GLY A 8 3.843 0.238 -1.393 1.00 0.00 H new ATOM 0 HA3 GLY A 8 4.376 -1.396 -1.052 1.00 0.00 H new ATOM 110 N ALA A 9 4.249 -0.783 1.737 1.00 0.00 N ATOM 111 CA ALA A 9 3.559 -0.789 3.066 1.00 0.00 C ATOM 112 C ALA A 9 2.807 0.525 3.300 1.00 0.00 C ATOM 113 O ALA A 9 1.628 0.534 3.597 1.00 0.00 O ATOM 114 CB ALA A 9 4.680 -0.949 4.092 1.00 0.00 C ATOM 0 H ALA A 9 5.204 -1.141 1.743 1.00 0.00 H new ATOM 0 HA ALA A 9 2.818 -1.586 3.133 1.00 0.00 H new ATOM 0 HB1 ALA A 9 4.255 -0.963 5.096 1.00 0.00 H new ATOM 0 HB2 ALA A 9 5.210 -1.884 3.909 1.00 0.00 H new ATOM 0 HB3 ALA A 9 5.376 -0.115 4.004 1.00 0.00 H new ATOM 120 N GLU A 10 3.483 1.631 3.182 1.00 0.00 N ATOM 121 CA GLU A 10 2.816 2.953 3.410 1.00 0.00 C ATOM 122 C GLU A 10 1.442 3.005 2.726 1.00 0.00 C ATOM 123 O GLU A 10 0.463 3.408 3.321 1.00 0.00 O ATOM 124 CB GLU A 10 3.756 4.009 2.804 1.00 0.00 C ATOM 125 CG GLU A 10 4.489 3.444 1.587 1.00 0.00 C ATOM 126 CD GLU A 10 5.917 3.087 1.996 1.00 0.00 C ATOM 127 OE1 GLU A 10 6.766 3.959 1.921 1.00 0.00 O ATOM 128 OE2 GLU A 10 6.132 1.951 2.383 1.00 0.00 O ATOM 0 H GLU A 10 4.472 1.683 2.937 1.00 0.00 H new ATOM 0 HA GLU A 10 2.643 3.127 4.472 1.00 0.00 H new ATOM 0 HB2 GLU A 10 3.183 4.889 2.513 1.00 0.00 H new ATOM 0 HB3 GLU A 10 4.479 4.332 3.553 1.00 0.00 H new ATOM 0 HG2 GLU A 10 3.972 2.561 1.211 1.00 0.00 H new ATOM 0 HG3 GLU A 10 4.499 4.176 0.779 1.00 0.00 H new ATOM 135 N CYS A 11 1.355 2.609 1.486 1.00 0.00 N ATOM 136 CA CYS A 11 0.037 2.651 0.782 1.00 0.00 C ATOM 137 C CYS A 11 -0.707 1.327 0.989 1.00 0.00 C ATOM 138 O CYS A 11 -1.911 1.290 1.146 1.00 0.00 O ATOM 139 CB CYS A 11 0.372 2.857 -0.701 1.00 0.00 C ATOM 140 SG CYS A 11 1.736 4.041 -0.874 1.00 0.00 S ATOM 0 H CYS A 11 2.135 2.259 0.929 1.00 0.00 H new ATOM 0 HA CYS A 11 -0.607 3.445 1.160 1.00 0.00 H new ATOM 0 HB2 CYS A 11 0.647 1.905 -1.155 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -0.507 3.222 -1.233 1.00 0.00 H new ATOM 0 HG CYS A 11 2.011 4.205 -2.134 1.00 0.00 H new ATOM 145 N TYR A 12 0.014 0.243 0.994 1.00 0.00 N ATOM 146 CA TYR A 12 -0.611 -1.096 1.195 1.00 0.00 C ATOM 147 C TYR A 12 -1.490 -1.096 2.453 1.00 0.00 C ATOM 148 O TYR A 12 -2.625 -1.528 2.431 1.00 0.00 O ATOM 149 CB TYR A 12 0.593 -2.025 1.360 1.00 0.00 C ATOM 150 CG TYR A 12 0.158 -3.456 1.576 1.00 0.00 C ATOM 151 CD1 TYR A 12 -1.191 -3.821 1.499 1.00 0.00 C ATOM 152 CD2 TYR A 12 1.126 -4.422 1.863 1.00 0.00 C ATOM 153 CE1 TYR A 12 -1.566 -5.153 1.710 1.00 0.00 C ATOM 154 CE2 TYR A 12 0.752 -5.752 2.075 1.00 0.00 C ATOM 155 CZ TYR A 12 -0.596 -6.117 1.998 1.00 0.00 C ATOM 156 OH TYR A 12 -0.970 -7.426 2.211 1.00 0.00 O ATOM 0 H TYR A 12 1.026 0.226 0.865 1.00 0.00 H new ATOM 0 HA TYR A 12 -1.265 -1.396 0.376 1.00 0.00 H new ATOM 0 HB2 TYR A 12 1.225 -1.965 0.474 1.00 0.00 H new ATOM 0 HB3 TYR A 12 1.196 -1.695 2.205 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -1.941 -3.076 1.277 1.00 0.00 H new ATOM 0 HD2 TYR A 12 2.167 -4.140 1.921 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -2.606 -5.436 1.650 1.00 0.00 H new ATOM 0 HE2 TYR A 12 1.502 -6.496 2.298 1.00 0.00 H new ATOM 0 HH TYR A 12 -0.416 -8.018 1.661 1.00 0.00 H new ATOM 166 N SER A 13 -0.980 -0.609 3.551 1.00 0.00 N ATOM 167 CA SER A 13 -1.794 -0.588 4.803 1.00 0.00 C ATOM 168 C SER A 13 -3.222 -0.120 4.507 1.00 0.00 C ATOM 169 O SER A 13 -4.179 -0.646 5.040 1.00 0.00 O ATOM 170 CB SER A 13 -1.084 0.408 5.719 1.00 0.00 C ATOM 171 OG SER A 13 0.068 -0.209 6.280 1.00 0.00 O ATOM 0 H SER A 13 -0.039 -0.226 3.637 1.00 0.00 H new ATOM 0 HA SER A 13 -1.875 -1.576 5.256 1.00 0.00 H new ATOM 0 HB2 SER A 13 -0.797 1.297 5.157 1.00 0.00 H new ATOM 0 HB3 SER A 13 -1.758 0.735 6.511 1.00 0.00 H new ATOM 0 HG SER A 13 0.820 -0.124 5.658 1.00 0.00 H new ATOM 177 N TRP A 14 -3.377 0.863 3.663 1.00 0.00 N ATOM 178 CA TRP A 14 -4.747 1.358 3.339 1.00 0.00 C ATOM 179 C TRP A 14 -5.411 0.439 2.309 1.00 0.00 C ATOM 180 O TRP A 14 -6.611 0.245 2.313 1.00 0.00 O ATOM 181 CB TRP A 14 -4.529 2.757 2.757 1.00 0.00 C ATOM 182 CG TRP A 14 -5.754 3.197 2.017 1.00 0.00 C ATOM 183 CD1 TRP A 14 -6.713 4.011 2.514 1.00 0.00 C ATOM 184 CD2 TRP A 14 -6.163 2.867 0.657 1.00 0.00 C ATOM 185 NE1 TRP A 14 -7.685 4.198 1.548 1.00 0.00 N ATOM 186 CE2 TRP A 14 -7.390 3.516 0.385 1.00 0.00 C ATOM 187 CE3 TRP A 14 -5.594 2.075 -0.356 1.00 0.00 C ATOM 188 CZ2 TRP A 14 -8.030 3.385 -0.847 1.00 0.00 C ATOM 189 CZ3 TRP A 14 -6.235 1.941 -1.599 1.00 0.00 C ATOM 190 CH2 TRP A 14 -7.451 2.595 -1.844 1.00 0.00 C ATOM 0 H TRP A 14 -2.616 1.345 3.184 1.00 0.00 H new ATOM 0 HA TRP A 14 -5.401 1.377 4.211 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -4.304 3.462 3.557 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -3.670 2.751 2.086 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -6.719 4.444 3.503 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -8.519 4.771 1.679 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -4.658 1.566 -0.177 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -8.967 3.891 -1.030 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -5.789 1.331 -2.370 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -7.939 2.488 -2.801 1.00 0.00 H new ATOM 201 N CYS A 15 -4.638 -0.124 1.427 1.00 0.00 N ATOM 202 CA CYS A 15 -5.216 -1.028 0.393 1.00 0.00 C ATOM 203 C CYS A 15 -5.972 -2.189 1.050 1.00 0.00 C ATOM 204 O CYS A 15 -6.863 -2.771 0.465 1.00 0.00 O ATOM 205 CB CYS A 15 -4.003 -1.544 -0.384 1.00 0.00 C ATOM 206 SG CYS A 15 -4.558 -2.461 -1.842 1.00 0.00 S ATOM 0 H CYS A 15 -3.627 0.002 1.376 1.00 0.00 H new ATOM 0 HA CYS A 15 -5.934 -0.518 -0.249 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.371 -0.709 -0.686 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.397 -2.188 0.254 1.00 0.00 H new ATOM 211 N ILE A 16 -5.619 -2.536 2.257 1.00 0.00 N ATOM 212 CA ILE A 16 -6.310 -3.672 2.936 1.00 0.00 C ATOM 213 C ILE A 16 -7.625 -3.223 3.591 1.00 0.00 C ATOM 214 O ILE A 16 -8.530 -4.013 3.776 1.00 0.00 O ATOM 215 CB ILE A 16 -5.318 -4.153 3.994 1.00 0.00 C ATOM 216 CG1 ILE A 16 -4.090 -4.752 3.284 1.00 0.00 C ATOM 217 CG2 ILE A 16 -5.994 -5.204 4.877 1.00 0.00 C ATOM 218 CD1 ILE A 16 -3.464 -5.873 4.124 1.00 0.00 C ATOM 0 H ILE A 16 -4.885 -2.085 2.802 1.00 0.00 H new ATOM 0 HA ILE A 16 -6.582 -4.457 2.230 1.00 0.00 H new ATOM 0 HB ILE A 16 -4.998 -3.322 4.623 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -4.383 -5.143 2.310 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -3.351 -3.971 3.105 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -5.290 -5.551 5.634 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -6.864 -4.764 5.365 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -6.310 -6.047 4.262 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -2.599 -6.280 3.601 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -3.150 -5.473 5.088 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -4.198 -6.664 4.280 1.00 0.00 H new ATOM 230 N LYS A 17 -7.743 -1.974 3.949 1.00 0.00 N ATOM 231 CA LYS A 17 -9.005 -1.507 4.595 1.00 0.00 C ATOM 232 C LYS A 17 -10.212 -1.853 3.720 1.00 0.00 C ATOM 233 O LYS A 17 -11.316 -2.002 4.204 1.00 0.00 O ATOM 234 CB LYS A 17 -8.849 0.009 4.731 1.00 0.00 C ATOM 235 CG LYS A 17 -10.050 0.574 5.490 1.00 0.00 C ATOM 236 CD LYS A 17 -9.780 2.031 5.877 1.00 0.00 C ATOM 237 CE LYS A 17 -10.265 2.280 7.309 1.00 0.00 C ATOM 238 NZ LYS A 17 -9.257 1.615 8.182 1.00 0.00 N ATOM 0 H LYS A 17 -7.026 -1.260 3.824 1.00 0.00 H new ATOM 0 HA LYS A 17 -9.172 -1.984 5.561 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -7.926 0.245 5.260 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -8.778 0.469 3.745 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -10.945 0.512 4.871 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -10.239 -0.020 6.384 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -8.714 2.247 5.800 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -10.292 2.702 5.187 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -10.329 3.347 7.523 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -11.259 1.863 7.467 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -9.729 0.906 8.779 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -8.540 1.148 7.591 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -8.798 2.326 8.786 1.00 0.00 H new ATOM 252 N GLN A 18 -10.009 -1.994 2.439 1.00 0.00 N ATOM 253 CA GLN A 18 -11.144 -2.347 1.536 1.00 0.00 C ATOM 254 C GLN A 18 -12.009 -3.421 2.185 1.00 0.00 C ATOM 255 O GLN A 18 -13.220 -3.376 2.117 1.00 0.00 O ATOM 256 CB GLN A 18 -10.479 -2.911 0.291 1.00 0.00 C ATOM 257 CG GLN A 18 -10.326 -1.813 -0.751 1.00 0.00 C ATOM 258 CD GLN A 18 -9.423 -0.704 -0.203 1.00 0.00 C ATOM 259 OE1 GLN A 18 -8.222 -0.865 -0.128 1.00 0.00 O ATOM 260 NE2 GLN A 18 -9.955 0.424 0.184 1.00 0.00 N ATOM 0 H GLN A 18 -9.107 -1.880 1.977 1.00 0.00 H new ATOM 0 HA GLN A 18 -11.786 -1.493 1.321 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -9.503 -3.324 0.544 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -11.076 -3.729 -0.113 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -9.899 -2.224 -1.666 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -11.303 -1.405 -1.010 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -10.964 0.560 0.121 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -9.362 1.169 0.549 1.00 0.00 H new ATOM 269 N ASP A 19 -11.359 -4.383 2.802 1.00 0.00 N ATOM 270 CA ASP A 19 -12.051 -5.530 3.499 1.00 0.00 C ATOM 271 C ASP A 19 -12.078 -6.774 2.607 1.00 0.00 C ATOM 272 O ASP A 19 -13.060 -7.488 2.560 1.00 0.00 O ATOM 273 CB ASP A 19 -13.483 -5.088 3.830 1.00 0.00 C ATOM 274 CG ASP A 19 -14.101 -6.065 4.834 1.00 0.00 C ATOM 275 OD1 ASP A 19 -13.376 -6.545 5.690 1.00 0.00 O ATOM 276 OD2 ASP A 19 -15.290 -6.317 4.728 1.00 0.00 O ATOM 0 H ASP A 19 -10.341 -4.425 2.855 1.00 0.00 H new ATOM 0 HA ASP A 19 -11.510 -5.788 4.409 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -13.477 -4.080 4.244 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -14.084 -5.056 2.921 1.00 0.00 H new ATOM 281 N LEU A 20 -11.006 -7.060 1.913 1.00 0.00 N ATOM 282 CA LEU A 20 -10.993 -8.282 1.053 1.00 0.00 C ATOM 283 C LEU A 20 -10.187 -9.387 1.742 1.00 0.00 C ATOM 284 O LEU A 20 -10.731 -10.368 2.207 1.00 0.00 O ATOM 285 CB LEU A 20 -10.298 -7.889 -0.259 1.00 0.00 C ATOM 286 CG LEU A 20 -10.949 -6.662 -0.924 1.00 0.00 C ATOM 287 CD1 LEU A 20 -10.961 -6.865 -2.440 1.00 0.00 C ATOM 288 CD2 LEU A 20 -12.391 -6.465 -0.442 1.00 0.00 C ATOM 0 H LEU A 20 -10.149 -6.508 1.904 1.00 0.00 H new ATOM 0 HA LEU A 20 -12.004 -8.649 0.875 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -9.247 -7.677 -0.061 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -10.328 -8.732 -0.950 1.00 0.00 H new ATOM 0 HG LEU A 20 -10.370 -5.779 -0.654 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -11.420 -6.001 -2.919 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -9.938 -6.979 -2.800 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -11.533 -7.761 -2.683 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -12.822 -5.591 -0.930 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -12.981 -7.347 -0.690 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -12.397 -6.317 0.638 1.00 0.00 H new ATOM 300 N SER A 21 -8.891 -9.228 1.804 1.00 0.00 N ATOM 301 CA SER A 21 -8.030 -10.256 2.452 1.00 0.00 C ATOM 302 C SER A 21 -6.564 -9.817 2.392 1.00 0.00 C ATOM 303 O SER A 21 -6.238 -8.776 1.857 1.00 0.00 O ATOM 304 CB SER A 21 -8.238 -11.527 1.625 1.00 0.00 C ATOM 305 OG SER A 21 -7.675 -11.341 0.332 1.00 0.00 O ATOM 0 H SER A 21 -8.390 -8.422 1.430 1.00 0.00 H new ATOM 0 HA SER A 21 -8.282 -10.408 3.502 1.00 0.00 H new ATOM 0 HB2 SER A 21 -7.770 -12.378 2.120 1.00 0.00 H new ATOM 0 HB3 SER A 21 -9.301 -11.752 1.543 1.00 0.00 H new ATOM 0 HG SER A 21 -7.804 -12.153 -0.201 1.00 0.00 H new ATOM 311 N LYS A 22 -5.674 -10.602 2.932 1.00 0.00 N ATOM 312 CA LYS A 22 -4.232 -10.226 2.894 1.00 0.00 C ATOM 313 C LYS A 22 -3.687 -10.402 1.475 1.00 0.00 C ATOM 314 O LYS A 22 -2.783 -9.708 1.054 1.00 0.00 O ATOM 315 CB LYS A 22 -3.547 -11.194 3.855 1.00 0.00 C ATOM 316 CG LYS A 22 -2.644 -10.417 4.814 1.00 0.00 C ATOM 317 CD LYS A 22 -2.574 -11.159 6.148 1.00 0.00 C ATOM 318 CE LYS A 22 -2.375 -10.153 7.284 1.00 0.00 C ATOM 319 NZ LYS A 22 -3.510 -10.402 8.218 1.00 0.00 N ATOM 0 H LYS A 22 -5.881 -11.486 3.397 1.00 0.00 H new ATOM 0 HA LYS A 22 -4.063 -9.187 3.176 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -4.295 -11.753 4.417 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -2.959 -11.922 3.296 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -1.646 -10.313 4.389 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -3.033 -9.410 4.964 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -3.490 -11.727 6.308 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -1.753 -11.875 6.135 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -1.415 -10.301 7.780 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -2.387 -9.129 6.912 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -3.445 -9.750 9.026 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -4.410 -10.247 7.720 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -3.469 -11.383 8.561 1.00 0.00 H new ATOM 333 N ASP A 23 -4.240 -11.322 0.733 1.00 0.00 N ATOM 334 CA ASP A 23 -3.767 -11.544 -0.663 1.00 0.00 C ATOM 335 C ASP A 23 -4.420 -10.516 -1.591 1.00 0.00 C ATOM 336 O ASP A 23 -3.980 -10.292 -2.701 1.00 0.00 O ATOM 337 CB ASP A 23 -4.222 -12.967 -1.009 1.00 0.00 C ATOM 338 CG ASP A 23 -4.380 -13.117 -2.527 1.00 0.00 C ATOM 339 OD1 ASP A 23 -3.369 -13.225 -3.201 1.00 0.00 O ATOM 340 OD2 ASP A 23 -5.510 -13.118 -2.986 1.00 0.00 O ATOM 0 H ASP A 23 -5.001 -11.931 1.034 1.00 0.00 H new ATOM 0 HA ASP A 23 -2.688 -11.432 -0.772 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -3.495 -13.690 -0.638 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -5.168 -13.185 -0.514 1.00 0.00 H new ATOM 345 N TRP A 24 -5.470 -9.889 -1.137 1.00 0.00 N ATOM 346 CA TRP A 24 -6.157 -8.874 -1.983 1.00 0.00 C ATOM 347 C TRP A 24 -5.173 -7.771 -2.370 1.00 0.00 C ATOM 348 O TRP A 24 -5.114 -7.350 -3.508 1.00 0.00 O ATOM 349 CB TRP A 24 -7.293 -8.337 -1.093 1.00 0.00 C ATOM 350 CG TRP A 24 -7.546 -6.879 -1.355 1.00 0.00 C ATOM 351 CD1 TRP A 24 -7.749 -5.945 -0.398 1.00 0.00 C ATOM 352 CD2 TRP A 24 -7.635 -6.182 -2.628 1.00 0.00 C ATOM 353 NE1 TRP A 24 -7.963 -4.722 -1.004 1.00 0.00 N ATOM 354 CE2 TRP A 24 -7.897 -4.814 -2.379 1.00 0.00 C ATOM 355 CE3 TRP A 24 -7.512 -6.599 -3.962 1.00 0.00 C ATOM 356 CZ2 TRP A 24 -8.036 -3.894 -3.419 1.00 0.00 C ATOM 357 CZ3 TRP A 24 -7.651 -5.678 -5.013 1.00 0.00 C ATOM 358 CH2 TRP A 24 -7.912 -4.328 -4.741 1.00 0.00 C ATOM 0 H TRP A 24 -5.882 -10.036 -0.216 1.00 0.00 H new ATOM 0 HA TRP A 24 -6.542 -9.281 -2.918 1.00 0.00 H new ATOM 0 HB2 TRP A 24 -8.204 -8.906 -1.279 1.00 0.00 H new ATOM 0 HB3 TRP A 24 -7.036 -8.481 -0.044 1.00 0.00 H new ATOM 0 HD1 TRP A 24 -7.745 -6.126 0.667 1.00 0.00 H new ATOM 0 HE1 TRP A 24 -8.147 -3.857 -0.497 1.00 0.00 H new ATOM 0 HE3 TRP A 24 -7.309 -7.637 -4.182 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 -8.238 -2.855 -3.204 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 -7.556 -6.012 -6.036 1.00 0.00 H new ATOM 0 HH2 TRP A 24 -8.017 -3.624 -5.553 1.00 0.00 H new ATOM 369 N CYS A 25 -4.404 -7.289 -1.434 1.00 0.00 N ATOM 370 CA CYS A 25 -3.444 -6.202 -1.770 1.00 0.00 C ATOM 371 C CYS A 25 -2.000 -6.710 -1.746 1.00 0.00 C ATOM 372 O CYS A 25 -1.139 -6.150 -2.394 1.00 0.00 O ATOM 373 CB CYS A 25 -3.671 -5.128 -0.708 1.00 0.00 C ATOM 374 SG CYS A 25 -5.189 -4.229 -1.101 1.00 0.00 S ATOM 0 H CYS A 25 -4.398 -7.597 -0.461 1.00 0.00 H new ATOM 0 HA CYS A 25 -3.605 -5.816 -2.777 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -3.748 -5.584 0.279 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -2.824 -4.443 -0.678 1.00 0.00 H new ATOM 379 N CYS A 26 -1.722 -7.766 -1.024 1.00 0.00 N ATOM 380 CA CYS A 26 -0.322 -8.287 -1.004 1.00 0.00 C ATOM 381 C CYS A 26 0.215 -8.299 -2.434 1.00 0.00 C ATOM 382 O CYS A 26 1.374 -8.038 -2.683 1.00 0.00 O ATOM 383 CB CYS A 26 -0.420 -9.714 -0.458 1.00 0.00 C ATOM 384 SG CYS A 26 0.119 -9.744 1.271 1.00 0.00 S ATOM 0 H CYS A 26 -2.393 -8.283 -0.456 1.00 0.00 H new ATOM 0 HA CYS A 26 0.346 -7.679 -0.394 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -1.446 -10.074 -0.535 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.199 -10.385 -1.054 1.00 0.00 H new ATOM 0 HG CYS A 26 -0.878 -9.424 2.042 1.00 0.00 H new ATOM 389 N ASP A 27 -0.640 -8.581 -3.379 1.00 0.00 N ATOM 390 CA ASP A 27 -0.211 -8.588 -4.803 1.00 0.00 C ATOM 391 C ASP A 27 -0.319 -7.173 -5.376 1.00 0.00 C ATOM 392 O ASP A 27 0.524 -6.730 -6.131 1.00 0.00 O ATOM 393 CB ASP A 27 -1.185 -9.534 -5.504 1.00 0.00 C ATOM 394 CG ASP A 27 -0.708 -10.975 -5.326 1.00 0.00 C ATOM 395 OD1 ASP A 27 0.474 -11.216 -5.517 1.00 0.00 O ATOM 396 OD2 ASP A 27 -1.530 -11.813 -4.999 1.00 0.00 O ATOM 0 H ASP A 27 -1.622 -8.808 -3.223 1.00 0.00 H new ATOM 0 HA ASP A 27 0.822 -8.910 -4.932 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -2.186 -9.417 -5.089 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -1.249 -9.288 -6.564 1.00 0.00 H new ATOM 401 N PHE A 28 -1.358 -6.459 -5.021 1.00 0.00 N ATOM 402 CA PHE A 28 -1.524 -5.071 -5.542 1.00 0.00 C ATOM 403 C PHE A 28 -0.198 -4.309 -5.463 1.00 0.00 C ATOM 404 O PHE A 28 0.351 -3.898 -6.466 1.00 0.00 O ATOM 405 CB PHE A 28 -2.561 -4.426 -4.622 1.00 0.00 C ATOM 406 CG PHE A 28 -2.576 -2.937 -4.858 1.00 0.00 C ATOM 407 CD1 PHE A 28 -2.836 -2.435 -6.138 1.00 0.00 C ATOM 408 CD2 PHE A 28 -2.322 -2.057 -3.799 1.00 0.00 C ATOM 409 CE1 PHE A 28 -2.843 -1.052 -6.359 1.00 0.00 C ATOM 410 CE2 PHE A 28 -2.331 -0.675 -4.020 1.00 0.00 C ATOM 411 CZ PHE A 28 -2.591 -0.172 -5.300 1.00 0.00 C ATOM 0 H PHE A 28 -2.096 -6.778 -4.394 1.00 0.00 H new ATOM 0 HA PHE A 28 -1.835 -5.060 -6.586 1.00 0.00 H new ATOM 0 HB2 PHE A 28 -3.548 -4.847 -4.815 1.00 0.00 H new ATOM 0 HB3 PHE A 28 -2.322 -4.639 -3.580 1.00 0.00 H new ATOM 0 HD1 PHE A 28 -3.031 -3.114 -6.955 1.00 0.00 H new ATOM 0 HD2 PHE A 28 -2.119 -2.445 -2.812 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -3.043 -0.664 -7.347 1.00 0.00 H new ATOM 0 HE2 PHE A 28 -2.137 0.004 -3.202 1.00 0.00 H new ATOM 0 HZ PHE A 28 -2.597 0.894 -5.471 1.00 0.00 H new ATOM 421 N VAL A 29 0.321 -4.114 -4.281 1.00 0.00 N ATOM 422 CA VAL A 29 1.611 -3.377 -4.152 1.00 0.00 C ATOM 423 C VAL A 29 2.706 -4.096 -4.941 1.00 0.00 C ATOM 424 O VAL A 29 3.656 -3.492 -5.394 1.00 0.00 O ATOM 425 CB VAL A 29 1.931 -3.382 -2.657 1.00 0.00 C ATOM 426 CG1 VAL A 29 0.710 -2.905 -1.870 1.00 0.00 C ATOM 427 CG2 VAL A 29 2.299 -4.802 -2.217 1.00 0.00 C ATOM 0 H VAL A 29 -0.090 -4.431 -3.403 1.00 0.00 H new ATOM 0 HA VAL A 29 1.548 -2.363 -4.546 1.00 0.00 H new ATOM 0 HB VAL A 29 2.770 -2.713 -2.465 1.00 0.00 H new ATOM 0 HG11 VAL A 29 0.940 -2.909 -0.804 1.00 0.00 H new ATOM 0 HG12 VAL A 29 0.449 -1.893 -2.181 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -0.130 -3.572 -2.063 1.00 0.00 H new ATOM 0 HG21 VAL A 29 2.527 -4.805 -1.151 1.00 0.00 H new ATOM 0 HG22 VAL A 29 1.461 -5.472 -2.411 1.00 0.00 H new ATOM 0 HG23 VAL A 29 3.171 -5.141 -2.776 1.00 0.00 H new ATOM 437 N LYS A 30 2.577 -5.382 -5.114 1.00 0.00 N ATOM 438 CA LYS A 30 3.611 -6.133 -5.881 1.00 0.00 C ATOM 439 C LYS A 30 3.505 -5.791 -7.370 1.00 0.00 C ATOM 440 O LYS A 30 4.497 -5.663 -8.060 1.00 0.00 O ATOM 441 CB LYS A 30 3.293 -7.609 -5.641 1.00 0.00 C ATOM 442 CG LYS A 30 4.593 -8.375 -5.397 1.00 0.00 C ATOM 443 CD LYS A 30 4.748 -8.658 -3.900 1.00 0.00 C ATOM 444 CE LYS A 30 4.257 -10.075 -3.595 1.00 0.00 C ATOM 445 NZ LYS A 30 5.054 -10.511 -2.414 1.00 0.00 N ATOM 0 H LYS A 30 1.803 -5.944 -4.759 1.00 0.00 H new ATOM 0 HA LYS A 30 4.625 -5.884 -5.567 1.00 0.00 H new ATOM 0 HB2 LYS A 30 2.629 -7.715 -4.783 1.00 0.00 H new ATOM 0 HB3 LYS A 30 2.769 -8.024 -6.502 1.00 0.00 H new ATOM 0 HG2 LYS A 30 4.586 -9.311 -5.956 1.00 0.00 H new ATOM 0 HG3 LYS A 30 5.442 -7.795 -5.758 1.00 0.00 H new ATOM 0 HD2 LYS A 30 5.792 -8.552 -3.605 1.00 0.00 H new ATOM 0 HD3 LYS A 30 4.178 -7.932 -3.321 1.00 0.00 H new ATOM 0 HE2 LYS A 30 3.189 -10.085 -3.376 1.00 0.00 H new ATOM 0 HE3 LYS A 30 4.414 -10.739 -4.445 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 4.775 -11.476 -2.144 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 6.066 -10.498 -2.654 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 4.879 -9.864 -1.619 1.00 0.00 H new ATOM 459 N ASP A 31 2.306 -5.633 -7.865 1.00 0.00 N ATOM 460 CA ASP A 31 2.133 -5.291 -9.305 1.00 0.00 C ATOM 461 C ASP A 31 3.091 -4.162 -9.684 1.00 0.00 C ATOM 462 O ASP A 31 3.784 -4.226 -10.679 1.00 0.00 O ATOM 463 CB ASP A 31 0.681 -4.827 -9.430 1.00 0.00 C ATOM 464 CG ASP A 31 -0.106 -5.837 -10.267 1.00 0.00 C ATOM 465 OD1 ASP A 31 0.050 -7.023 -10.028 1.00 0.00 O ATOM 466 OD2 ASP A 31 -0.852 -5.407 -11.132 1.00 0.00 O ATOM 0 H ASP A 31 1.440 -5.726 -7.334 1.00 0.00 H new ATOM 0 HA ASP A 31 2.347 -6.132 -9.964 1.00 0.00 H new ATOM 0 HB2 ASP A 31 0.233 -4.730 -8.441 1.00 0.00 H new ATOM 0 HB3 ASP A 31 0.641 -3.843 -9.896 1.00 0.00 H new ATOM 471 N ILE A 32 3.133 -3.127 -8.890 1.00 0.00 N ATOM 472 CA ILE A 32 4.044 -1.987 -9.192 1.00 0.00 C ATOM 473 C ILE A 32 5.465 -2.310 -8.726 1.00 0.00 C ATOM 474 O ILE A 32 6.348 -1.477 -8.771 1.00 0.00 O ATOM 475 CB ILE A 32 3.472 -0.811 -8.401 1.00 0.00 C ATOM 476 CG1 ILE A 32 3.568 -1.106 -6.902 1.00 0.00 C ATOM 477 CG2 ILE A 32 2.005 -0.609 -8.781 1.00 0.00 C ATOM 478 CD1 ILE A 32 3.028 0.087 -6.111 1.00 0.00 C ATOM 0 H ILE A 32 2.574 -3.022 -8.043 1.00 0.00 H new ATOM 0 HA ILE A 32 4.103 -1.772 -10.259 1.00 0.00 H new ATOM 0 HB ILE A 32 4.039 0.090 -8.632 1.00 0.00 H new ATOM 0 HG12 ILE A 32 2.999 -2.004 -6.660 1.00 0.00 H new ATOM 0 HG13 ILE A 32 4.604 -1.301 -6.625 1.00 0.00 H new ATOM 0 HG21 ILE A 32 1.595 0.229 -8.218 1.00 0.00 H new ATOM 0 HG22 ILE A 32 1.931 -0.400 -9.848 1.00 0.00 H new ATOM 0 HG23 ILE A 32 1.441 -1.512 -8.548 1.00 0.00 H new ATOM 0 HD11 ILE A 32 3.096 -0.123 -5.044 1.00 0.00 H new ATOM 0 HD12 ILE A 32 3.616 0.975 -6.344 1.00 0.00 H new ATOM 0 HD13 ILE A 32 1.986 0.261 -6.381 1.00 0.00 H new ATOM 490 N ARG A 33 5.693 -3.516 -8.282 1.00 0.00 N ATOM 491 CA ARG A 33 7.058 -3.896 -7.816 1.00 0.00 C ATOM 492 C ARG A 33 7.464 -3.045 -6.609 1.00 0.00 C ATOM 493 O ARG A 33 8.196 -2.083 -6.734 1.00 0.00 O ATOM 494 CB ARG A 33 7.973 -3.612 -9.007 1.00 0.00 C ATOM 495 CG ARG A 33 8.863 -4.829 -9.274 1.00 0.00 C ATOM 496 CD ARG A 33 9.919 -4.457 -10.315 1.00 0.00 C ATOM 497 NE ARG A 33 9.150 -3.802 -11.409 1.00 0.00 N ATOM 498 CZ ARG A 33 9.708 -2.889 -12.159 1.00 0.00 C ATOM 499 NH1 ARG A 33 10.965 -2.572 -11.995 1.00 0.00 N ATOM 500 NH2 ARG A 33 9.007 -2.301 -13.088 1.00 0.00 N ATOM 0 H ARG A 33 4.993 -4.255 -8.222 1.00 0.00 H new ATOM 0 HA ARG A 33 7.112 -4.937 -7.499 1.00 0.00 H new ATOM 0 HB2 ARG A 33 7.376 -3.385 -9.890 1.00 0.00 H new ATOM 0 HB3 ARG A 33 8.589 -2.736 -8.804 1.00 0.00 H new ATOM 0 HG2 ARG A 33 9.343 -5.154 -8.351 1.00 0.00 H new ATOM 0 HG3 ARG A 33 8.261 -5.664 -9.631 1.00 0.00 H new ATOM 0 HD2 ARG A 33 10.668 -3.783 -9.898 1.00 0.00 H new ATOM 0 HD3 ARG A 33 10.449 -5.339 -10.675 1.00 0.00 H new ATOM 0 HE ARG A 33 8.179 -4.068 -11.574 1.00 0.00 H new ATOM 0 HH11 ARG A 33 11.519 -3.039 -11.277 1.00 0.00 H new ATOM 0 HH12 ARG A 33 11.392 -1.858 -12.585 1.00 0.00 H new ATOM 0 HH21 ARG A 33 8.029 -2.554 -13.226 1.00 0.00 H new ATOM 0 HH22 ARG A 33 9.437 -1.588 -13.677 1.00 0.00 H new ATOM 514 N MET A 34 6.995 -3.395 -5.442 1.00 0.00 N ATOM 515 CA MET A 34 7.354 -2.608 -4.227 1.00 0.00 C ATOM 516 C MET A 34 7.651 -3.552 -3.057 1.00 0.00 C ATOM 517 O MET A 34 7.657 -4.758 -3.208 1.00 0.00 O ATOM 518 CB MET A 34 6.121 -1.754 -3.929 1.00 0.00 C ATOM 519 CG MET A 34 6.268 -0.394 -4.611 1.00 0.00 C ATOM 520 SD MET A 34 7.076 0.764 -3.480 1.00 0.00 S ATOM 521 CE MET A 34 8.422 1.256 -4.585 1.00 0.00 C ATOM 0 H MET A 34 6.379 -4.191 -5.277 1.00 0.00 H new ATOM 0 HA MET A 34 8.244 -1.997 -4.377 1.00 0.00 H new ATOM 0 HB2 MET A 34 5.222 -2.257 -4.286 1.00 0.00 H new ATOM 0 HB3 MET A 34 6.007 -1.623 -2.853 1.00 0.00 H new ATOM 0 HG2 MET A 34 6.854 -0.495 -5.525 1.00 0.00 H new ATOM 0 HG3 MET A 34 5.289 -0.013 -4.901 1.00 0.00 H new ATOM 0 HE1 MET A 34 9.059 1.983 -4.081 1.00 0.00 H new ATOM 0 HE2 MET A 34 9.012 0.379 -4.852 1.00 0.00 H new ATOM 0 HE3 MET A 34 8.006 1.703 -5.488 1.00 0.00 H new ATOM 531 N ASN A 35 7.900 -3.014 -1.894 1.00 0.00 N ATOM 532 CA ASN A 35 8.198 -3.884 -0.719 1.00 0.00 C ATOM 533 C ASN A 35 7.085 -3.769 0.325 1.00 0.00 C ATOM 534 O ASN A 35 6.906 -2.729 0.927 1.00 0.00 O ATOM 535 CB ASN A 35 9.511 -3.351 -0.148 1.00 0.00 C ATOM 536 CG ASN A 35 9.828 -4.087 1.154 1.00 0.00 C ATOM 537 OD1 ASN A 35 9.837 -3.495 2.215 1.00 0.00 O ATOM 538 ND2 ASN A 35 10.087 -5.365 1.119 1.00 0.00 N ATOM 0 H ASN A 35 7.910 -2.011 -1.706 1.00 0.00 H new ATOM 0 HA ASN A 35 8.269 -4.935 -0.999 1.00 0.00 H new ATOM 0 HB2 ASN A 35 10.318 -3.494 -0.866 1.00 0.00 H new ATOM 0 HB3 ASN A 35 9.433 -2.279 0.036 1.00 0.00 H new ATOM 0 HD21 ASN A 35 10.297 -5.867 1.982 1.00 0.00 H new ATOM 0 HD22 ASN A 35 10.080 -5.863 0.229 1.00 0.00 H new ATOM 545 N PRO A 36 6.375 -4.849 0.507 1.00 0.00 N ATOM 546 CA PRO A 36 5.272 -4.874 1.493 1.00 0.00 C ATOM 547 C PRO A 36 5.832 -5.028 2.908 1.00 0.00 C ATOM 548 O PRO A 36 6.973 -5.406 3.087 1.00 0.00 O ATOM 549 CB PRO A 36 4.466 -6.106 1.094 1.00 0.00 C ATOM 550 CG PRO A 36 5.433 -7.000 0.381 1.00 0.00 C ATOM 551 CD PRO A 36 6.534 -6.134 -0.180 1.00 0.00 C ATOM 0 HA PRO A 36 4.675 -3.962 1.496 1.00 0.00 H new ATOM 0 HB2 PRO A 36 4.046 -6.601 1.969 1.00 0.00 H new ATOM 0 HB3 PRO A 36 3.630 -5.837 0.448 1.00 0.00 H new ATOM 0 HG2 PRO A 36 5.843 -7.743 1.065 1.00 0.00 H new ATOM 0 HG3 PRO A 36 4.931 -7.545 -0.418 1.00 0.00 H new ATOM 0 HD2 PRO A 36 7.516 -6.567 0.010 1.00 0.00 H new ATOM 0 HD3 PRO A 36 6.439 -6.021 -1.260 1.00 0.00 H new ATOM 559 N PRO A 37 5.003 -4.731 3.871 1.00 0.00 N ATOM 560 CA PRO A 37 5.414 -4.840 5.286 1.00 0.00 C ATOM 561 C PRO A 37 5.391 -6.306 5.722 1.00 0.00 C ATOM 562 O PRO A 37 4.746 -7.131 5.109 1.00 0.00 O ATOM 563 CB PRO A 37 4.355 -4.032 6.030 1.00 0.00 C ATOM 564 CG PRO A 37 3.147 -4.053 5.145 1.00 0.00 C ATOM 565 CD PRO A 37 3.618 -4.277 3.729 1.00 0.00 C ATOM 0 HA PRO A 37 6.424 -4.477 5.475 1.00 0.00 H new ATOM 0 HB2 PRO A 37 4.137 -4.471 7.003 1.00 0.00 H new ATOM 0 HB3 PRO A 37 4.693 -3.011 6.210 1.00 0.00 H new ATOM 0 HG2 PRO A 37 2.463 -4.845 5.450 1.00 0.00 H new ATOM 0 HG3 PRO A 37 2.600 -3.113 5.222 1.00 0.00 H new ATOM 0 HD2 PRO A 37 3.006 -5.022 3.220 1.00 0.00 H new ATOM 0 HD3 PRO A 37 3.559 -3.361 3.141 1.00 0.00 H new