USER MOD reduce.3.24.130724 H: found=0, std=0, add=199, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 200 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 13 THR OG1 : rot 180:sc= 0.0591 USER MOD Set 1.2: A 16 GLN : amide:sc= -0.187 K(o=-0.13,f=-0.8) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 MET CE :methyl 147:sc= -0.72 (180deg=-2.1!) USER MOD Single : A 18 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 HIS : no HE2:sc= -2.74 K(o=-2.7,f=-3.6!) USER MOD Single : A 23 GLN : amide:sc= -0.0998 X(o=-0.1,f=0) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=0.22) USER MOD Single : A 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 90 N TYR A 7 -4.975 3.381 2.814 1.00 0.00 N ATOM 91 CA TYR A 7 -5.855 3.081 1.687 1.00 0.00 C ATOM 92 C TYR A 7 -6.204 4.352 0.914 1.00 0.00 C ATOM 93 O TYR A 7 -6.460 5.398 1.509 1.00 0.00 O ATOM 94 CB TYR A 7 -7.134 2.400 2.178 1.00 0.00 C ATOM 95 CG TYR A 7 -7.919 1.720 1.080 1.00 0.00 C ATOM 96 CD1 TYR A 7 -7.503 0.504 0.554 1.00 0.00 C ATOM 97 CD2 TYR A 7 -9.076 2.293 0.568 1.00 0.00 C ATOM 98 CE1 TYR A 7 -8.215 -0.122 -0.450 1.00 0.00 C ATOM 99 CE2 TYR A 7 -9.795 1.673 -0.437 1.00 0.00 C ATOM 100 CZ TYR A 7 -9.361 0.466 -0.942 1.00 0.00 C ATOM 101 OH TYR A 7 -10.074 -0.155 -1.942 1.00 0.00 O ATOM 0 HA TYR A 7 -5.326 2.404 1.016 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -6.874 1.662 2.937 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -7.769 3.143 2.660 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -6.606 0.039 0.937 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -9.420 3.238 0.961 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -7.876 -1.067 -0.848 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -10.692 2.132 -0.825 1.00 0.00 H new ATOM 0 HH TYR A 7 -10.855 0.390 -2.174 1.00 0.00 H new ATOM 111 N PRO A 8 -6.211 4.280 -0.428 1.00 0.00 N ATOM 112 CA PRO A 8 -6.520 5.425 -1.276 1.00 0.00 C ATOM 113 C PRO A 8 -8.017 5.590 -1.518 1.00 0.00 C ATOM 114 O PRO A 8 -8.587 4.949 -2.401 1.00 0.00 O ATOM 115 CB PRO A 8 -5.798 5.081 -2.575 1.00 0.00 C ATOM 116 CG PRO A 8 -5.828 3.589 -2.647 1.00 0.00 C ATOM 117 CD PRO A 8 -5.911 3.076 -1.227 1.00 0.00 C ATOM 0 HA PRO A 8 -6.210 6.369 -0.828 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -6.297 5.528 -3.435 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -4.775 5.456 -2.570 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -6.684 3.249 -3.230 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -4.934 3.209 -3.142 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -6.691 2.322 -1.120 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -4.975 2.613 -0.915 1.00 0.00 H new ATOM 125 N GLY A 9 -8.647 6.457 -0.731 1.00 0.00 N ATOM 126 CA GLY A 9 -10.071 6.692 -0.881 1.00 0.00 C ATOM 127 C GLY A 9 -10.890 5.437 -0.692 1.00 0.00 C ATOM 128 O GLY A 9 -10.357 4.329 -0.749 1.00 0.00 O ATOM 0 H GLY A 9 -8.198 7.000 0.006 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -10.390 7.442 -0.157 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -10.265 7.102 -1.872 1.00 0.00 H new ATOM 132 N ASP A 10 -12.194 5.603 -0.486 1.00 0.00 N ATOM 133 CA ASP A 10 -13.086 4.462 -0.314 1.00 0.00 C ATOM 134 C ASP A 10 -12.859 3.454 -1.436 1.00 0.00 C ATOM 135 O ASP A 10 -13.057 2.252 -1.260 1.00 0.00 O ATOM 136 CB ASP A 10 -14.546 4.920 -0.304 1.00 0.00 C ATOM 137 CG ASP A 10 -14.863 5.866 -1.446 1.00 0.00 C ATOM 138 OD1 ASP A 10 -14.542 5.527 -2.604 1.00 0.00 O ATOM 139 OD2 ASP A 10 -15.434 6.945 -1.181 1.00 0.00 O ATOM 0 H ASP A 10 -12.654 6.512 -0.434 1.00 0.00 H new ATOM 0 HA ASP A 10 -12.867 3.987 0.642 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -15.198 4.049 -0.366 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -14.763 5.413 0.644 1.00 0.00 H new ATOM 144 N ASN A 11 -12.423 3.963 -2.586 1.00 0.00 N ATOM 145 CA ASN A 11 -12.142 3.127 -3.741 1.00 0.00 C ATOM 146 C ASN A 11 -11.548 3.958 -4.872 1.00 0.00 C ATOM 147 O ASN A 11 -12.269 4.473 -5.726 1.00 0.00 O ATOM 148 CB ASN A 11 -13.413 2.418 -4.216 1.00 0.00 C ATOM 149 CG ASN A 11 -13.148 0.993 -4.661 1.00 0.00 C ATOM 150 OD1 ASN A 11 -13.510 0.038 -3.974 1.00 0.00 O ATOM 151 ND2 ASN A 11 -12.511 0.842 -5.817 1.00 0.00 N ATOM 0 H ASN A 11 -12.257 4.958 -2.739 1.00 0.00 H new ATOM 0 HA ASN A 11 -11.414 2.372 -3.445 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -14.146 2.413 -3.409 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -13.851 2.978 -5.042 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -12.304 -0.094 -6.167 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -12.229 1.662 -6.355 1.00 0.00 H new ATOM 158 N ALA A 12 -10.225 4.087 -4.866 1.00 0.00 N ATOM 159 CA ALA A 12 -9.524 4.859 -5.884 1.00 0.00 C ATOM 160 C ALA A 12 -9.340 4.049 -7.162 1.00 0.00 C ATOM 161 O ALA A 12 -9.627 2.852 -7.198 1.00 0.00 O ATOM 162 CB ALA A 12 -8.177 5.325 -5.353 1.00 0.00 C ATOM 0 H ALA A 12 -9.616 3.665 -4.165 1.00 0.00 H new ATOM 0 HA ALA A 12 -10.131 5.731 -6.126 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -7.662 5.901 -6.122 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -8.329 5.950 -4.473 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -7.573 4.459 -5.083 1.00 0.00 H new ATOM 168 N THR A 13 -8.857 4.710 -8.209 1.00 0.00 N ATOM 169 CA THR A 13 -8.631 4.053 -9.492 1.00 0.00 C ATOM 170 C THR A 13 -7.656 2.887 -9.340 1.00 0.00 C ATOM 171 O THR A 13 -6.979 2.764 -8.319 1.00 0.00 O ATOM 172 CB THR A 13 -8.093 5.058 -10.512 1.00 0.00 C ATOM 173 OG1 THR A 13 -7.460 6.145 -9.860 1.00 0.00 O ATOM 174 CG2 THR A 13 -9.167 5.627 -11.415 1.00 0.00 C ATOM 0 H THR A 13 -8.614 5.701 -8.194 1.00 0.00 H new ATOM 0 HA THR A 13 -9.584 3.661 -9.848 1.00 0.00 H new ATOM 0 HB THR A 13 -7.385 4.498 -11.123 1.00 0.00 H new ATOM 0 HG1 THR A 13 -7.121 6.776 -10.529 1.00 0.00 H new ATOM 0 HG21 THR A 13 -8.718 6.333 -12.114 1.00 0.00 H new ATOM 0 HG22 THR A 13 -9.642 4.818 -11.970 1.00 0.00 H new ATOM 0 HG23 THR A 13 -9.915 6.141 -10.811 1.00 0.00 H new ATOM 182 N PRO A 14 -7.570 2.013 -10.358 1.00 0.00 N ATOM 183 CA PRO A 14 -6.671 0.855 -10.329 1.00 0.00 C ATOM 184 C PRO A 14 -5.216 1.258 -10.115 1.00 0.00 C ATOM 185 O PRO A 14 -4.469 0.572 -9.420 1.00 0.00 O ATOM 186 CB PRO A 14 -6.853 0.209 -11.709 1.00 0.00 C ATOM 187 CG PRO A 14 -7.507 1.252 -12.551 1.00 0.00 C ATOM 188 CD PRO A 14 -8.336 2.079 -11.612 1.00 0.00 C ATOM 0 HA PRO A 14 -6.907 0.184 -9.503 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -5.894 -0.093 -12.131 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -7.469 -0.688 -11.645 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -6.764 1.866 -13.060 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -8.128 0.798 -13.323 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -8.446 3.104 -11.965 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -9.341 1.673 -11.494 1.00 0.00 H new ATOM 196 N GLU A 15 -4.818 2.374 -10.716 1.00 0.00 N ATOM 197 CA GLU A 15 -3.450 2.864 -10.586 1.00 0.00 C ATOM 198 C GLU A 15 -3.144 3.251 -9.142 1.00 0.00 C ATOM 199 O GLU A 15 -2.140 2.822 -8.573 1.00 0.00 O ATOM 200 CB GLU A 15 -3.226 4.064 -11.507 1.00 0.00 C ATOM 201 CG GLU A 15 -1.759 4.400 -11.723 1.00 0.00 C ATOM 202 CD GLU A 15 -1.494 5.005 -13.088 1.00 0.00 C ATOM 203 OE1 GLU A 15 -2.252 5.912 -13.493 1.00 0.00 O ATOM 204 OE2 GLU A 15 -0.529 4.571 -13.753 1.00 0.00 O ATOM 0 H GLU A 15 -5.422 2.956 -11.297 1.00 0.00 H new ATOM 0 HA GLU A 15 -2.774 2.060 -10.878 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -3.690 3.862 -12.472 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -3.731 4.933 -11.086 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -1.432 5.097 -10.951 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -1.162 3.495 -11.609 1.00 0.00 H new ATOM 211 N GLN A 16 -4.016 4.065 -8.556 1.00 0.00 N ATOM 212 CA GLN A 16 -3.840 4.512 -7.179 1.00 0.00 C ATOM 213 C GLN A 16 -3.800 3.327 -6.218 1.00 0.00 C ATOM 214 O GLN A 16 -2.848 3.168 -5.451 1.00 0.00 O ATOM 215 CB GLN A 16 -4.968 5.466 -6.783 1.00 0.00 C ATOM 216 CG GLN A 16 -4.645 6.929 -7.037 1.00 0.00 C ATOM 217 CD GLN A 16 -5.888 7.791 -7.141 1.00 0.00 C ATOM 218 OE1 GLN A 16 -6.367 8.081 -8.238 1.00 0.00 O ATOM 219 NE2 GLN A 16 -6.419 8.205 -5.996 1.00 0.00 N ATOM 0 H GLN A 16 -4.852 4.429 -9.014 1.00 0.00 H new ATOM 0 HA GLN A 16 -2.887 5.038 -7.115 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -5.869 5.200 -7.337 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -5.192 5.331 -5.725 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -4.014 7.303 -6.231 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -4.069 7.015 -7.958 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -5.989 7.941 -5.110 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -7.257 8.787 -6.003 1.00 0.00 H new ATOM 228 N MET A 17 -4.840 2.499 -6.262 1.00 0.00 N ATOM 229 CA MET A 17 -4.922 1.332 -5.391 1.00 0.00 C ATOM 230 C MET A 17 -3.701 0.434 -5.566 1.00 0.00 C ATOM 231 O MET A 17 -3.223 -0.170 -4.606 1.00 0.00 O ATOM 232 CB MET A 17 -6.202 0.543 -5.671 1.00 0.00 C ATOM 233 CG MET A 17 -6.322 0.060 -7.107 1.00 0.00 C ATOM 234 SD MET A 17 -5.496 -1.519 -7.383 1.00 0.00 S ATOM 235 CE MET A 17 -6.234 -2.518 -6.092 1.00 0.00 C ATOM 0 H MET A 17 -5.635 2.615 -6.890 1.00 0.00 H new ATOM 0 HA MET A 17 -4.945 1.683 -4.359 1.00 0.00 H new ATOM 0 HB2 MET A 17 -6.241 -0.318 -5.003 1.00 0.00 H new ATOM 0 HB3 MET A 17 -7.063 1.169 -5.435 1.00 0.00 H new ATOM 0 HG2 MET A 17 -7.376 -0.036 -7.366 1.00 0.00 H new ATOM 0 HG3 MET A 17 -5.896 0.809 -7.775 1.00 0.00 H new ATOM 0 HE1 MET A 17 -6.322 -3.549 -6.435 1.00 0.00 H new ATOM 0 HE2 MET A 17 -5.606 -2.484 -5.202 1.00 0.00 H new ATOM 0 HE3 MET A 17 -7.224 -2.130 -5.853 1.00 0.00 H new ATOM 245 N HIS A 18 -3.192 0.355 -6.792 1.00 0.00 N ATOM 246 CA HIS A 18 -2.020 -0.464 -7.075 1.00 0.00 C ATOM 247 C HIS A 18 -0.798 0.090 -6.353 1.00 0.00 C ATOM 248 O HIS A 18 0.000 -0.661 -5.792 1.00 0.00 O ATOM 249 CB HIS A 18 -1.753 -0.525 -8.580 1.00 0.00 C ATOM 250 CG HIS A 18 -0.947 -1.715 -8.995 1.00 0.00 C ATOM 251 ND1 HIS A 18 0.363 -1.629 -9.417 1.00 0.00 N ATOM 252 CD2 HIS A 18 -1.273 -3.028 -9.052 1.00 0.00 C ATOM 253 CE1 HIS A 18 0.808 -2.837 -9.716 1.00 0.00 C ATOM 254 NE2 HIS A 18 -0.165 -3.703 -9.502 1.00 0.00 N ATOM 0 H HIS A 18 -3.571 0.846 -7.601 1.00 0.00 H new ATOM 0 HA HIS A 18 -2.217 -1.474 -6.715 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -2.706 -0.539 -9.110 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -1.231 0.382 -8.886 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -2.227 -3.463 -8.792 1.00 0.00 H new ATOM 0 HE1 HIS A 18 1.799 -3.075 -10.074 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -0.104 -4.711 -9.647 1.00 0.00 H new ATOM 263 N GLN A 19 -0.663 1.413 -6.365 1.00 0.00 N ATOM 264 CA GLN A 19 0.457 2.072 -5.705 1.00 0.00 C ATOM 265 C GLN A 19 0.449 1.770 -4.211 1.00 0.00 C ATOM 266 O GLN A 19 1.435 1.277 -3.660 1.00 0.00 O ATOM 267 CB GLN A 19 0.398 3.584 -5.936 1.00 0.00 C ATOM 268 CG GLN A 19 1.738 4.194 -6.312 1.00 0.00 C ATOM 269 CD GLN A 19 2.614 4.464 -5.104 1.00 0.00 C ATOM 270 OE1 GLN A 19 2.328 5.351 -4.301 1.00 0.00 O ATOM 271 NE2 GLN A 19 3.690 3.697 -4.971 1.00 0.00 N ATOM 0 H GLN A 19 -1.315 2.048 -6.824 1.00 0.00 H new ATOM 0 HA GLN A 19 1.382 1.687 -6.134 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -0.322 3.795 -6.726 1.00 0.00 H new ATOM 0 HB3 GLN A 19 0.029 4.067 -5.031 1.00 0.00 H new ATOM 0 HG2 GLN A 19 2.261 3.522 -6.993 1.00 0.00 H new ATOM 0 HG3 GLN A 19 1.570 5.127 -6.851 1.00 0.00 H new ATOM 0 HE21 GLN A 19 3.889 2.973 -5.661 1.00 0.00 H new ATOM 0 HE22 GLN A 19 4.318 3.832 -4.178 1.00 0.00 H new ATOM 280 N TYR A 20 -0.674 2.058 -3.560 1.00 0.00 N ATOM 281 CA TYR A 20 -0.808 1.805 -2.132 1.00 0.00 C ATOM 282 C TYR A 20 -0.695 0.310 -1.847 1.00 0.00 C ATOM 283 O TYR A 20 0.113 -0.115 -1.022 1.00 0.00 O ATOM 284 CB TYR A 20 -2.147 2.350 -1.621 1.00 0.00 C ATOM 285 CG TYR A 20 -2.609 1.729 -0.322 1.00 0.00 C ATOM 286 CD1 TYR A 20 -2.036 2.093 0.890 1.00 0.00 C ATOM 287 CD2 TYR A 20 -3.619 0.778 -0.310 1.00 0.00 C ATOM 288 CE1 TYR A 20 -2.459 1.525 2.077 1.00 0.00 C ATOM 289 CE2 TYR A 20 -4.047 0.207 0.870 1.00 0.00 C ATOM 290 CZ TYR A 20 -3.465 0.583 2.061 1.00 0.00 C ATOM 291 OH TYR A 20 -3.889 0.015 3.241 1.00 0.00 O ATOM 0 H TYR A 20 -1.500 2.465 -3.998 1.00 0.00 H new ATOM 0 HA TYR A 20 -0.002 2.318 -1.607 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -2.061 3.428 -1.486 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -2.909 2.184 -2.382 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -1.248 2.831 0.905 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -4.078 0.480 -1.241 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -2.004 1.818 3.012 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -4.835 -0.532 0.861 1.00 0.00 H new ATOM 0 HH TYR A 20 -4.604 -0.629 3.056 1.00 0.00 H new ATOM 301 N ALA A 21 -1.507 -0.483 -2.541 1.00 0.00 N ATOM 302 CA ALA A 21 -1.492 -1.930 -2.368 1.00 0.00 C ATOM 303 C ALA A 21 -0.085 -2.481 -2.570 1.00 0.00 C ATOM 304 O ALA A 21 0.313 -3.453 -1.927 1.00 0.00 O ATOM 305 CB ALA A 21 -2.468 -2.589 -3.332 1.00 0.00 C ATOM 0 H ALA A 21 -2.182 -0.147 -3.227 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.805 -2.159 -1.349 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.445 -3.670 -3.191 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -3.475 -2.219 -3.140 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -2.184 -2.351 -4.357 1.00 0.00 H new ATOM 311 N HIS A 22 0.669 -1.841 -3.459 1.00 0.00 N ATOM 312 CA HIS A 22 2.038 -2.253 -3.736 1.00 0.00 C ATOM 313 C HIS A 22 2.899 -2.052 -2.494 1.00 0.00 C ATOM 314 O HIS A 22 3.567 -2.979 -2.029 1.00 0.00 O ATOM 315 CB HIS A 22 2.598 -1.456 -4.920 1.00 0.00 C ATOM 316 CG HIS A 22 4.087 -1.543 -5.065 1.00 0.00 C ATOM 317 ND1 HIS A 22 4.714 -2.466 -5.875 1.00 0.00 N ATOM 318 CD2 HIS A 22 5.073 -0.812 -4.496 1.00 0.00 C ATOM 319 CE1 HIS A 22 6.022 -2.299 -5.797 1.00 0.00 C ATOM 320 NE2 HIS A 22 6.266 -1.301 -4.968 1.00 0.00 N ATOM 0 H HIS A 22 0.354 -1.035 -3.999 1.00 0.00 H new ATOM 0 HA HIS A 22 2.049 -3.311 -3.999 1.00 0.00 H new ATOM 0 HB2 HIS A 22 2.133 -1.814 -5.838 1.00 0.00 H new ATOM 0 HB3 HIS A 22 2.315 -0.410 -4.806 1.00 0.00 H new ATOM 0 HD1 HIS A 22 4.242 -3.168 -6.445 1.00 0.00 H new ATOM 0 HD2 HIS A 22 4.945 0.004 -3.800 1.00 0.00 H new ATOM 0 HE1 HIS A 22 6.766 -2.880 -6.322 1.00 0.00 H new ATOM 329 N GLN A 23 2.865 -0.839 -1.948 1.00 0.00 N ATOM 330 CA GLN A 23 3.628 -0.524 -0.747 1.00 0.00 C ATOM 331 C GLN A 23 3.224 -1.457 0.388 1.00 0.00 C ATOM 332 O GLN A 23 4.044 -1.822 1.231 1.00 0.00 O ATOM 333 CB GLN A 23 3.402 0.932 -0.336 1.00 0.00 C ATOM 334 CG GLN A 23 4.113 1.934 -1.231 1.00 0.00 C ATOM 335 CD GLN A 23 4.775 3.050 -0.446 1.00 0.00 C ATOM 336 OE1 GLN A 23 4.459 4.226 -0.630 1.00 0.00 O ATOM 337 NE2 GLN A 23 5.701 2.687 0.434 1.00 0.00 N ATOM 0 H GLN A 23 2.318 -0.061 -2.318 1.00 0.00 H new ATOM 0 HA GLN A 23 4.688 -0.664 -0.961 1.00 0.00 H new ATOM 0 HB2 GLN A 23 2.333 1.142 -0.347 1.00 0.00 H new ATOM 0 HB3 GLN A 23 3.743 1.068 0.690 1.00 0.00 H new ATOM 0 HG2 GLN A 23 4.866 1.415 -1.824 1.00 0.00 H new ATOM 0 HG3 GLN A 23 3.396 2.363 -1.931 1.00 0.00 H new ATOM 0 HE21 GLN A 23 5.932 1.701 0.554 1.00 0.00 H new ATOM 0 HE22 GLN A 23 6.182 3.394 0.990 1.00 0.00 H new ATOM 346 N LEU A 24 1.953 -1.850 0.391 1.00 0.00 N ATOM 347 CA LEU A 24 1.431 -2.753 1.408 1.00 0.00 C ATOM 348 C LEU A 24 2.166 -4.087 1.358 1.00 0.00 C ATOM 349 O LEU A 24 2.741 -4.532 2.351 1.00 0.00 O ATOM 350 CB LEU A 24 -0.068 -2.975 1.198 1.00 0.00 C ATOM 351 CG LEU A 24 -0.881 -3.155 2.479 1.00 0.00 C ATOM 352 CD1 LEU A 24 -2.355 -2.885 2.218 1.00 0.00 C ATOM 353 CD2 LEU A 24 -0.685 -4.554 3.042 1.00 0.00 C ATOM 0 H LEU A 24 1.265 -1.555 -0.302 1.00 0.00 H new ATOM 0 HA LEU A 24 1.588 -2.301 2.387 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -0.472 -2.126 0.646 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -0.205 -3.857 0.572 1.00 0.00 H new ATOM 0 HG LEU A 24 -0.526 -2.435 3.216 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -2.918 -3.018 3.142 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -2.480 -1.863 1.861 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -2.724 -3.580 1.464 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -1.271 -4.665 3.954 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -1.013 -5.291 2.308 1.00 0.00 H new ATOM 0 HD23 LEU A 24 0.370 -4.711 3.267 1.00 0.00 H new ATOM 365 N ARG A 25 2.149 -4.716 0.186 1.00 0.00 N ATOM 366 CA ARG A 25 2.820 -5.997 -0.004 1.00 0.00 C ATOM 367 C ARG A 25 4.286 -5.898 0.405 1.00 0.00 C ATOM 368 O ARG A 25 4.831 -6.809 1.028 1.00 0.00 O ATOM 369 CB ARG A 25 2.713 -6.442 -1.464 1.00 0.00 C ATOM 370 CG ARG A 25 1.336 -6.963 -1.842 1.00 0.00 C ATOM 371 CD ARG A 25 1.382 -8.429 -2.247 1.00 0.00 C ATOM 372 NE ARG A 25 0.356 -8.757 -3.235 1.00 0.00 N ATOM 373 CZ ARG A 25 -0.007 -10.000 -3.541 1.00 0.00 C ATOM 374 NH1 ARG A 25 0.568 -11.034 -2.940 1.00 0.00 N ATOM 375 NH2 ARG A 25 -0.949 -10.210 -4.450 1.00 0.00 N ATOM 0 H ARG A 25 1.678 -4.359 -0.645 1.00 0.00 H new ATOM 0 HA ARG A 25 2.330 -6.738 0.627 1.00 0.00 H new ATOM 0 HB2 ARG A 25 2.964 -5.601 -2.111 1.00 0.00 H new ATOM 0 HB3 ARG A 25 3.451 -7.221 -1.653 1.00 0.00 H new ATOM 0 HG2 ARG A 25 0.656 -6.839 -0.999 1.00 0.00 H new ATOM 0 HG3 ARG A 25 0.936 -6.370 -2.665 1.00 0.00 H new ATOM 0 HD2 ARG A 25 2.366 -8.662 -2.655 1.00 0.00 H new ATOM 0 HD3 ARG A 25 1.247 -9.053 -1.364 1.00 0.00 H new ATOM 0 HE ARG A 25 -0.109 -7.988 -3.718 1.00 0.00 H new ATOM 0 HH11 ARG A 25 1.293 -10.878 -2.239 1.00 0.00 H new ATOM 0 HH12 ARG A 25 0.285 -11.985 -3.179 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -1.395 -9.419 -4.914 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -1.228 -11.163 -4.685 1.00 0.00 H new ATOM 389 N ARG A 26 4.916 -4.780 0.055 1.00 0.00 N ATOM 390 CA ARG A 26 6.316 -4.557 0.392 1.00 0.00 C ATOM 391 C ARG A 26 6.485 -4.390 1.900 1.00 0.00 C ATOM 392 O ARG A 26 7.518 -4.752 2.463 1.00 0.00 O ATOM 393 CB ARG A 26 6.848 -3.320 -0.337 1.00 0.00 C ATOM 394 CG ARG A 26 7.727 -3.650 -1.533 1.00 0.00 C ATOM 395 CD ARG A 26 7.073 -3.235 -2.841 1.00 0.00 C ATOM 396 NE ARG A 26 7.379 -4.165 -3.926 1.00 0.00 N ATOM 397 CZ ARG A 26 8.548 -4.203 -4.562 1.00 0.00 C ATOM 398 NH1 ARG A 26 9.522 -3.366 -4.227 1.00 0.00 N ATOM 399 NH2 ARG A 26 8.743 -5.082 -5.536 1.00 0.00 N ATOM 0 H ARG A 26 4.479 -4.016 -0.461 1.00 0.00 H new ATOM 0 HA ARG A 26 6.889 -5.428 0.072 1.00 0.00 H new ATOM 0 HB2 ARG A 26 6.005 -2.715 -0.672 1.00 0.00 H new ATOM 0 HB3 ARG A 26 7.418 -2.712 0.365 1.00 0.00 H new ATOM 0 HG2 ARG A 26 8.687 -3.145 -1.430 1.00 0.00 H new ATOM 0 HG3 ARG A 26 7.930 -4.721 -1.551 1.00 0.00 H new ATOM 0 HD2 ARG A 26 5.993 -3.180 -2.705 1.00 0.00 H new ATOM 0 HD3 ARG A 26 7.411 -2.235 -3.114 1.00 0.00 H new ATOM 0 HE ARG A 26 6.655 -4.823 -4.213 1.00 0.00 H new ATOM 0 HH11 ARG A 26 9.377 -2.689 -3.478 1.00 0.00 H new ATOM 0 HH12 ARG A 26 10.415 -3.400 -4.718 1.00 0.00 H new ATOM 0 HH21 ARG A 26 7.998 -5.728 -5.797 1.00 0.00 H new ATOM 0 HH22 ARG A 26 9.638 -5.112 -6.024 1.00 0.00 H new ATOM 413 N TYR A 27 5.460 -3.843 2.547 1.00 0.00 N ATOM 414 CA TYR A 27 5.489 -3.632 3.989 1.00 0.00 C ATOM 415 C TYR A 27 5.537 -4.961 4.730 1.00 0.00 C ATOM 416 O TYR A 27 6.390 -5.175 5.591 1.00 0.00 O ATOM 417 CB TYR A 27 4.258 -2.841 4.437 1.00 0.00 C ATOM 418 CG TYR A 27 4.205 -2.592 5.928 1.00 0.00 C ATOM 419 CD1 TYR A 27 3.877 -3.613 6.811 1.00 0.00 C ATOM 420 CD2 TYR A 27 4.483 -1.336 6.452 1.00 0.00 C ATOM 421 CE1 TYR A 27 3.827 -3.390 8.174 1.00 0.00 C ATOM 422 CE2 TYR A 27 4.436 -1.105 7.814 1.00 0.00 C ATOM 423 CZ TYR A 27 4.108 -2.135 8.670 1.00 0.00 C ATOM 424 OH TYR A 27 4.059 -1.908 10.026 1.00 0.00 O ATOM 0 H TYR A 27 4.599 -3.538 2.094 1.00 0.00 H new ATOM 0 HA TYR A 27 6.388 -3.064 4.227 1.00 0.00 H new ATOM 0 HB2 TYR A 27 4.243 -1.883 3.917 1.00 0.00 H new ATOM 0 HB3 TYR A 27 3.360 -3.381 4.136 1.00 0.00 H new ATOM 0 HD1 TYR A 27 3.657 -4.598 6.426 1.00 0.00 H new ATOM 0 HD2 TYR A 27 4.740 -0.527 5.784 1.00 0.00 H new ATOM 0 HE1 TYR A 27 3.569 -4.195 8.847 1.00 0.00 H new ATOM 0 HE2 TYR A 27 4.655 -0.123 8.206 1.00 0.00 H new ATOM 0 HH TYR A 27 4.284 -0.972 10.209 1.00 0.00 H new ATOM 434 N ILE A 28 4.612 -5.849 4.389 1.00 0.00 N ATOM 435 CA ILE A 28 4.548 -7.160 5.029 1.00 0.00 C ATOM 436 C ILE A 28 5.735 -8.022 4.612 1.00 0.00 C ATOM 437 O ILE A 28 6.200 -8.867 5.376 1.00 0.00 O ATOM 438 CB ILE A 28 3.234 -7.926 4.720 1.00 0.00 C ATOM 439 CG1 ILE A 28 2.191 -7.029 4.045 1.00 0.00 C ATOM 440 CG2 ILE A 28 2.662 -8.504 6.003 1.00 0.00 C ATOM 441 CD1 ILE A 28 1.790 -5.834 4.881 1.00 0.00 C ATOM 0 H ILE A 28 3.899 -5.689 3.677 1.00 0.00 H new ATOM 0 HA ILE A 28 4.577 -6.970 6.102 1.00 0.00 H new ATOM 0 HB ILE A 28 3.477 -8.730 4.025 1.00 0.00 H new ATOM 0 HG12 ILE A 28 2.587 -6.679 3.092 1.00 0.00 H new ATOM 0 HG13 ILE A 28 1.303 -7.621 3.823 1.00 0.00 H new ATOM 0 HG21 ILE A 28 1.740 -9.041 5.781 1.00 0.00 H new ATOM 0 HG22 ILE A 28 3.383 -9.190 6.446 1.00 0.00 H new ATOM 0 HG23 ILE A 28 2.452 -7.696 6.704 1.00 0.00 H new ATOM 0 HD11 ILE A 28 1.049 -5.244 4.341 1.00 0.00 H new ATOM 0 HD12 ILE A 28 1.364 -6.176 5.824 1.00 0.00 H new ATOM 0 HD13 ILE A 28 2.667 -5.219 5.081 1.00 0.00 H new ATOM 453 N ASN A 29 6.226 -7.797 3.397 1.00 0.00 N ATOM 454 CA ASN A 29 7.365 -8.548 2.884 1.00 0.00 C ATOM 455 C ASN A 29 8.656 -8.092 3.556 1.00 0.00 C ATOM 456 O ASN A 29 9.595 -8.872 3.717 1.00 0.00 O ATOM 457 CB ASN A 29 7.475 -8.378 1.368 1.00 0.00 C ATOM 458 CG ASN A 29 6.844 -9.530 0.610 1.00 0.00 C ATOM 459 OD1 ASN A 29 5.621 -9.638 0.527 1.00 0.00 O ATOM 460 ND2 ASN A 29 7.679 -10.399 0.052 1.00 0.00 N ATOM 0 H ASN A 29 5.853 -7.102 2.751 1.00 0.00 H new ATOM 0 HA ASN A 29 7.209 -9.603 3.110 1.00 0.00 H new ATOM 0 HB2 ASN A 29 6.993 -7.446 1.074 1.00 0.00 H new ATOM 0 HB3 ASN A 29 8.526 -8.295 1.090 1.00 0.00 H new ATOM 0 HD21 ASN A 29 7.313 -11.195 -0.471 1.00 0.00 H new ATOM 0 HD22 ASN A 29 8.687 -10.271 0.146 1.00 0.00 H new ATOM 467 N MET A 30 8.694 -6.822 3.949 1.00 0.00 N ATOM 468 CA MET A 30 9.866 -6.257 4.606 1.00 0.00 C ATOM 469 C MET A 30 9.869 -6.595 6.094 1.00 0.00 C ATOM 470 O MET A 30 10.927 -6.753 6.703 1.00 0.00 O ATOM 471 CB MET A 30 9.899 -4.739 4.416 1.00 0.00 C ATOM 472 CG MET A 30 11.222 -4.104 4.811 1.00 0.00 C ATOM 473 SD MET A 30 11.250 -3.569 6.533 1.00 0.00 S ATOM 474 CE MET A 30 10.979 -1.808 6.345 1.00 0.00 C ATOM 0 H MET A 30 7.924 -6.164 3.823 1.00 0.00 H new ATOM 0 HA MET A 30 10.755 -6.693 4.150 1.00 0.00 H new ATOM 0 HB2 MET A 30 9.692 -4.508 3.371 1.00 0.00 H new ATOM 0 HB3 MET A 30 9.100 -4.290 5.006 1.00 0.00 H new ATOM 0 HG2 MET A 30 12.028 -4.819 4.644 1.00 0.00 H new ATOM 0 HG3 MET A 30 11.416 -3.248 4.165 1.00 0.00 H new ATOM 0 HE1 MET A 30 10.970 -1.334 7.327 1.00 0.00 H new ATOM 0 HE2 MET A 30 11.780 -1.379 5.742 1.00 0.00 H new ATOM 0 HE3 MET A 30 10.022 -1.638 5.851 1.00 0.00 H new ATOM 484 N LEU A 31 8.677 -6.703 6.672 1.00 0.00 N ATOM 485 CA LEU A 31 8.540 -7.021 8.089 1.00 0.00 C ATOM 486 C LEU A 31 7.948 -8.414 8.279 1.00 0.00 C ATOM 487 O LEU A 31 7.326 -8.653 9.336 1.00 0.00 O ATOM 488 CB LEU A 31 7.659 -5.981 8.783 1.00 0.00 C ATOM 489 CG LEU A 31 8.014 -4.525 8.478 1.00 0.00 C ATOM 490 CD1 LEU A 31 6.784 -3.639 8.596 1.00 0.00 C ATOM 491 CD2 LEU A 31 9.115 -4.040 9.410 1.00 0.00 C ATOM 492 OXT LEU A 31 8.111 -9.255 7.369 1.00 0.00 O ATOM 0 H LEU A 31 7.792 -6.575 6.181 1.00 0.00 H new ATOM 0 HA LEU A 31 9.533 -7.004 8.538 1.00 0.00 H new ATOM 0 HB2 LEU A 31 6.622 -6.154 8.494 1.00 0.00 H new ATOM 0 HB3 LEU A 31 7.720 -6.136 9.860 1.00 0.00 H new ATOM 0 HG LEU A 31 8.380 -4.467 7.453 1.00 0.00 H new ATOM 0 HD11 LEU A 31 7.057 -2.607 8.375 1.00 0.00 H new ATOM 0 HD12 LEU A 31 6.026 -3.973 7.888 1.00 0.00 H new ATOM 0 HD13 LEU A 31 6.387 -3.701 9.609 1.00 0.00 H new ATOM 0 HD21 LEU A 31 9.356 -3.002 9.180 1.00 0.00 H new ATOM 0 HD22 LEU A 31 8.775 -4.113 10.443 1.00 0.00 H new ATOM 0 HD23 LEU A 31 10.003 -4.657 9.276 1.00 0.00 H new