USER MOD reduce.3.24.130724 H: found=0, std=0, add=199, rem=0, adj=5 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 Single : A 7 TYR OH : rot -21:sc= 1.16 USER MOD Single : A 11 ASN : amide:sc= -0.0116 X(o=-0.012,f=0.3) USER MOD Single : A 13 THR OG1 : rot 91:sc= -1.62! USER MOD Single : A 16 GLN : amide:sc= -0.403 K(o=-0.4,f=-2.5) USER MOD Single : A 17 MET CE :methyl 154:sc= -0.245 (180deg=-0.947) USER MOD Single : A 18 HIS : no HD1:sc= -0.0659 X(o=-0.066,f=0) USER MOD Single : A 19 GLN : amide:sc= -0.062 X(o=-0.062,f=0) USER MOD Single : A 20 TYR OH : rot -165:sc= -3.71! USER MOD Single : A 22 HIS : no HD1:sc= -0.494 X(o=-0.49,f=-0.96) USER MOD Single : A 23 GLN : amide:sc= -0.386 K(o=-0.39,f=-2.1!) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -0.039 K(o=-0.039,f=-0.59) USER MOD Single : A 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 90 N TYR A 7 -4.535 2.588 2.581 1.00 0.00 N ATOM 91 CA TYR A 7 -5.331 2.451 1.368 1.00 0.00 C ATOM 92 C TYR A 7 -5.613 3.820 0.748 1.00 0.00 C ATOM 93 O TYR A 7 -5.720 4.820 1.457 1.00 0.00 O ATOM 94 CB TYR A 7 -6.637 1.730 1.689 1.00 0.00 C ATOM 95 CG TYR A 7 -7.467 1.389 0.471 1.00 0.00 C ATOM 96 CD1 TYR A 7 -7.074 0.381 -0.400 1.00 0.00 C ATOM 97 CD2 TYR A 7 -8.644 2.072 0.194 1.00 0.00 C ATOM 98 CE1 TYR A 7 -7.828 0.064 -1.513 1.00 0.00 C ATOM 99 CE2 TYR A 7 -9.406 1.760 -0.916 1.00 0.00 C ATOM 100 CZ TYR A 7 -8.993 0.756 -1.767 1.00 0.00 C ATOM 101 OH TYR A 7 -9.749 0.442 -2.874 1.00 0.00 O ATOM 0 HA TYR A 7 -4.769 1.863 0.643 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -6.409 0.811 2.230 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -7.230 2.355 2.357 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -6.163 -0.165 -0.204 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -8.969 2.860 0.857 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -7.507 -0.722 -2.181 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -10.320 2.299 -1.116 1.00 0.00 H new ATOM 0 HH TYR A 7 -9.190 -0.023 -3.531 1.00 0.00 H new ATOM 111 N PRO A 8 -5.727 3.890 -0.591 1.00 0.00 N ATOM 112 CA PRO A 8 -5.985 5.136 -1.298 1.00 0.00 C ATOM 113 C PRO A 8 -7.475 5.416 -1.462 1.00 0.00 C ATOM 114 O PRO A 8 -8.149 4.788 -2.279 1.00 0.00 O ATOM 115 CB PRO A 8 -5.325 4.905 -2.667 1.00 0.00 C ATOM 116 CG PRO A 8 -5.015 3.435 -2.750 1.00 0.00 C ATOM 117 CD PRO A 8 -5.608 2.777 -1.532 1.00 0.00 C ATOM 0 HA PRO A 8 -5.596 6.000 -0.760 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -5.992 5.207 -3.475 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -4.416 5.499 -2.765 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -5.434 3.006 -3.660 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -3.938 3.272 -2.788 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -6.576 2.324 -1.747 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -4.965 1.987 -1.145 1.00 0.00 H new ATOM 125 N GLY A 9 -7.985 6.367 -0.683 1.00 0.00 N ATOM 126 CA GLY A 9 -9.392 6.715 -0.762 1.00 0.00 C ATOM 127 C GLY A 9 -10.299 5.538 -0.486 1.00 0.00 C ATOM 128 O GLY A 9 -9.860 4.392 -0.518 1.00 0.00 O ATOM 0 H GLY A 9 -7.449 6.902 0.000 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -9.606 7.509 -0.047 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -9.609 7.111 -1.754 1.00 0.00 H new ATOM 132 N ASP A 10 -11.575 5.817 -0.232 1.00 0.00 N ATOM 133 CA ASP A 10 -12.544 4.758 0.025 1.00 0.00 C ATOM 134 C ASP A 10 -12.490 3.724 -1.094 1.00 0.00 C ATOM 135 O ASP A 10 -12.796 2.549 -0.890 1.00 0.00 O ATOM 136 CB ASP A 10 -13.955 5.339 0.137 1.00 0.00 C ATOM 137 CG ASP A 10 -14.136 6.181 1.384 1.00 0.00 C ATOM 138 OD1 ASP A 10 -14.155 5.605 2.492 1.00 0.00 O ATOM 139 OD2 ASP A 10 -14.258 7.417 1.253 1.00 0.00 O ATOM 0 H ASP A 10 -11.959 6.761 -0.199 1.00 0.00 H new ATOM 0 HA ASP A 10 -12.293 4.275 0.970 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -14.165 5.947 -0.743 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -14.681 4.526 0.143 1.00 0.00 H new ATOM 144 N ASN A 11 -12.079 4.178 -2.275 1.00 0.00 N ATOM 145 CA ASN A 11 -11.959 3.310 -3.435 1.00 0.00 C ATOM 146 C ASN A 11 -11.379 4.075 -4.619 1.00 0.00 C ATOM 147 O ASN A 11 -12.095 4.439 -5.551 1.00 0.00 O ATOM 148 CB ASN A 11 -13.318 2.712 -3.804 1.00 0.00 C ATOM 149 CG ASN A 11 -13.198 1.573 -4.797 1.00 0.00 C ATOM 150 OD1 ASN A 11 -12.867 1.784 -5.964 1.00 0.00 O ATOM 151 ND2 ASN A 11 -13.468 0.357 -4.338 1.00 0.00 N ATOM 0 H ASN A 11 -11.823 5.149 -2.451 1.00 0.00 H new ATOM 0 HA ASN A 11 -11.280 2.496 -3.182 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -13.811 2.352 -2.901 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -13.953 3.492 -4.225 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -13.405 -0.449 -4.960 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -13.739 0.228 -3.363 1.00 0.00 H new ATOM 158 N ALA A 12 -10.073 4.317 -4.568 1.00 0.00 N ATOM 159 CA ALA A 12 -9.383 5.043 -5.627 1.00 0.00 C ATOM 160 C ALA A 12 -9.266 4.200 -6.893 1.00 0.00 C ATOM 161 O ALA A 12 -9.476 2.987 -6.867 1.00 0.00 O ATOM 162 CB ALA A 12 -8.004 5.473 -5.150 1.00 0.00 C ATOM 0 H ALA A 12 -9.470 4.019 -3.801 1.00 0.00 H new ATOM 0 HA ALA A 12 -9.971 5.928 -5.869 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -7.496 6.015 -5.948 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -8.106 6.121 -4.279 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -7.421 4.592 -4.881 1.00 0.00 H new ATOM 168 N THR A 13 -8.925 4.855 -7.998 1.00 0.00 N ATOM 169 CA THR A 13 -8.772 4.173 -9.279 1.00 0.00 C ATOM 170 C THR A 13 -7.697 3.091 -9.188 1.00 0.00 C ATOM 171 O THR A 13 -6.746 3.218 -8.417 1.00 0.00 O ATOM 172 CB THR A 13 -8.411 5.186 -10.369 1.00 0.00 C ATOM 173 OG1 THR A 13 -8.232 4.544 -11.618 1.00 0.00 O ATOM 174 CG2 THR A 13 -7.149 5.964 -10.068 1.00 0.00 C ATOM 0 H THR A 13 -8.749 5.859 -8.032 1.00 0.00 H new ATOM 0 HA THR A 13 -9.718 3.696 -9.535 1.00 0.00 H new ATOM 0 HB THR A 13 -9.250 5.881 -10.402 1.00 0.00 H new ATOM 0 HG1 THR A 13 -9.084 4.525 -12.101 1.00 0.00 H new ATOM 0 HG21 THR A 13 -6.951 6.664 -10.880 1.00 0.00 H new ATOM 0 HG22 THR A 13 -7.275 6.515 -9.136 1.00 0.00 H new ATOM 0 HG23 THR A 13 -6.311 5.274 -9.971 1.00 0.00 H new ATOM 182 N PRO A 14 -7.835 2.005 -9.974 1.00 0.00 N ATOM 183 CA PRO A 14 -6.874 0.898 -9.975 1.00 0.00 C ATOM 184 C PRO A 14 -5.424 1.371 -9.891 1.00 0.00 C ATOM 185 O PRO A 14 -4.570 0.686 -9.327 1.00 0.00 O ATOM 186 CB PRO A 14 -7.145 0.221 -11.315 1.00 0.00 C ATOM 187 CG PRO A 14 -8.601 0.435 -11.548 1.00 0.00 C ATOM 188 CD PRO A 14 -8.943 1.765 -10.922 1.00 0.00 C ATOM 0 HA PRO A 14 -6.996 0.245 -9.111 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -6.546 0.662 -12.112 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -6.899 -0.840 -11.281 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -8.827 0.438 -12.614 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -9.188 -0.367 -11.100 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -9.007 2.555 -11.671 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -9.906 1.731 -10.412 1.00 0.00 H new ATOM 196 N GLU A 15 -5.155 2.547 -10.448 1.00 0.00 N ATOM 197 CA GLU A 15 -3.810 3.110 -10.427 1.00 0.00 C ATOM 198 C GLU A 15 -3.347 3.335 -8.992 1.00 0.00 C ATOM 199 O GLU A 15 -2.332 2.785 -8.562 1.00 0.00 O ATOM 200 CB GLU A 15 -3.776 4.431 -11.200 1.00 0.00 C ATOM 201 CG GLU A 15 -3.687 4.252 -12.707 1.00 0.00 C ATOM 202 CD GLU A 15 -4.615 5.185 -13.460 1.00 0.00 C ATOM 203 OE1 GLU A 15 -5.034 6.206 -12.875 1.00 0.00 O ATOM 204 OE2 GLU A 15 -4.922 4.895 -14.635 1.00 0.00 O ATOM 0 H GLU A 15 -5.849 3.128 -10.919 1.00 0.00 H new ATOM 0 HA GLU A 15 -3.134 2.402 -10.906 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -4.672 5.004 -10.963 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -2.923 5.019 -10.861 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -2.661 4.427 -13.030 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -3.930 3.220 -12.962 1.00 0.00 H new ATOM 211 N GLN A 16 -4.102 4.142 -8.254 1.00 0.00 N ATOM 212 CA GLN A 16 -3.774 4.436 -6.864 1.00 0.00 C ATOM 213 C GLN A 16 -3.756 3.156 -6.035 1.00 0.00 C ATOM 214 O GLN A 16 -2.907 2.982 -5.161 1.00 0.00 O ATOM 215 CB GLN A 16 -4.783 5.428 -6.279 1.00 0.00 C ATOM 216 CG GLN A 16 -4.200 6.809 -6.025 1.00 0.00 C ATOM 217 CD GLN A 16 -5.267 7.854 -5.766 1.00 0.00 C ATOM 218 OE1 GLN A 16 -6.101 7.699 -4.875 1.00 0.00 O ATOM 219 NE2 GLN A 16 -5.246 8.927 -6.549 1.00 0.00 N ATOM 0 H GLN A 16 -4.945 4.604 -8.595 1.00 0.00 H new ATOM 0 HA GLN A 16 -2.781 4.884 -6.833 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -5.628 5.519 -6.961 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -5.172 5.029 -5.342 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -3.526 6.763 -5.169 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -3.602 7.111 -6.885 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -4.536 9.014 -7.276 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -5.940 9.664 -6.423 1.00 0.00 H new ATOM 228 N MET A 17 -4.697 2.261 -6.320 1.00 0.00 N ATOM 229 CA MET A 17 -4.787 0.994 -5.605 1.00 0.00 C ATOM 230 C MET A 17 -3.517 0.175 -5.806 1.00 0.00 C ATOM 231 O MET A 17 -3.028 -0.469 -4.878 1.00 0.00 O ATOM 232 CB MET A 17 -6.005 0.200 -6.080 1.00 0.00 C ATOM 233 CG MET A 17 -7.215 0.341 -5.171 1.00 0.00 C ATOM 234 SD MET A 17 -8.400 -1.002 -5.379 1.00 0.00 S ATOM 235 CE MET A 17 -7.447 -2.393 -4.776 1.00 0.00 C ATOM 0 H MET A 17 -5.407 2.390 -7.041 1.00 0.00 H new ATOM 0 HA MET A 17 -4.899 1.207 -4.542 1.00 0.00 H new ATOM 0 HB2 MET A 17 -6.274 0.530 -7.083 1.00 0.00 H new ATOM 0 HB3 MET A 17 -5.736 -0.854 -6.152 1.00 0.00 H new ATOM 0 HG2 MET A 17 -6.883 0.370 -4.133 1.00 0.00 H new ATOM 0 HG3 MET A 17 -7.709 1.291 -5.375 1.00 0.00 H new ATOM 0 HE1 MET A 17 -8.123 -3.164 -4.406 1.00 0.00 H new ATOM 0 HE2 MET A 17 -6.843 -2.799 -5.587 1.00 0.00 H new ATOM 0 HE3 MET A 17 -6.795 -2.064 -3.967 1.00 0.00 H new ATOM 245 N HIS A 18 -2.984 0.211 -7.024 1.00 0.00 N ATOM 246 CA HIS A 18 -1.767 -0.523 -7.346 1.00 0.00 C ATOM 247 C HIS A 18 -0.577 0.059 -6.593 1.00 0.00 C ATOM 248 O HIS A 18 0.247 -0.676 -6.047 1.00 0.00 O ATOM 249 CB HIS A 18 -1.504 -0.483 -8.852 1.00 0.00 C ATOM 250 CG HIS A 18 -2.166 -1.595 -9.604 1.00 0.00 C ATOM 251 ND1 HIS A 18 -1.528 -2.327 -10.584 1.00 0.00 N ATOM 252 CD2 HIS A 18 -3.419 -2.102 -9.516 1.00 0.00 C ATOM 253 CE1 HIS A 18 -2.360 -3.233 -11.067 1.00 0.00 C ATOM 254 NE2 HIS A 18 -3.513 -3.118 -10.435 1.00 0.00 N ATOM 0 H HIS A 18 -3.376 0.740 -7.803 1.00 0.00 H new ATOM 0 HA HIS A 18 -1.901 -1.560 -7.039 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -1.852 0.471 -9.248 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -0.429 -0.527 -9.026 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -4.199 -1.769 -8.847 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -2.135 -3.946 -11.846 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -4.340 -3.691 -10.602 1.00 0.00 H new ATOM 263 N GLN A 19 -0.495 1.387 -6.562 1.00 0.00 N ATOM 264 CA GLN A 19 0.592 2.070 -5.870 1.00 0.00 C ATOM 265 C GLN A 19 0.644 1.653 -4.404 1.00 0.00 C ATOM 266 O GLN A 19 1.664 1.154 -3.925 1.00 0.00 O ATOM 267 CB GLN A 19 0.419 3.587 -5.977 1.00 0.00 C ATOM 268 CG GLN A 19 1.164 4.202 -7.151 1.00 0.00 C ATOM 269 CD GLN A 19 2.637 4.410 -6.861 1.00 0.00 C ATOM 270 OE1 GLN A 19 3.499 3.828 -7.519 1.00 0.00 O ATOM 271 NE2 GLN A 19 2.933 5.244 -5.871 1.00 0.00 N ATOM 0 H GLN A 19 -1.168 2.010 -7.008 1.00 0.00 H new ATOM 0 HA GLN A 19 1.531 1.786 -6.345 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -0.642 3.818 -6.069 1.00 0.00 H new ATOM 0 HB3 GLN A 19 0.767 4.050 -5.054 1.00 0.00 H new ATOM 0 HG2 GLN A 19 1.057 3.557 -8.023 1.00 0.00 H new ATOM 0 HG3 GLN A 19 0.709 5.159 -7.405 1.00 0.00 H new ATOM 0 HE21 GLN A 19 2.186 5.705 -5.352 1.00 0.00 H new ATOM 0 HE22 GLN A 19 3.908 5.424 -5.630 1.00 0.00 H new ATOM 280 N TYR A 20 -0.463 1.856 -3.696 1.00 0.00 N ATOM 281 CA TYR A 20 -0.542 1.494 -2.287 1.00 0.00 C ATOM 282 C TYR A 20 -0.322 -0.006 -2.107 1.00 0.00 C ATOM 283 O TYR A 20 0.591 -0.427 -1.400 1.00 0.00 O ATOM 284 CB TYR A 20 -1.901 1.908 -1.707 1.00 0.00 C ATOM 285 CG TYR A 20 -2.341 1.082 -0.516 1.00 0.00 C ATOM 286 CD1 TYR A 20 -1.683 1.176 0.704 1.00 0.00 C ATOM 287 CD2 TYR A 20 -3.412 0.205 -0.617 1.00 0.00 C ATOM 288 CE1 TYR A 20 -2.082 0.418 1.789 1.00 0.00 C ATOM 289 CE2 TYR A 20 -3.818 -0.553 0.462 1.00 0.00 C ATOM 290 CZ TYR A 20 -3.150 -0.443 1.663 1.00 0.00 C ATOM 291 OH TYR A 20 -3.551 -1.199 2.741 1.00 0.00 O ATOM 0 H TYR A 20 -1.315 2.268 -4.075 1.00 0.00 H new ATOM 0 HA TYR A 20 0.243 2.024 -1.749 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -1.854 2.956 -1.412 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -2.657 1.831 -2.489 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -0.847 1.852 0.806 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -3.937 0.114 -1.557 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -1.559 0.500 2.730 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -4.655 -1.229 0.366 1.00 0.00 H new ATOM 0 HH TYR A 20 -4.145 -1.916 2.435 1.00 0.00 H new ATOM 301 N ALA A 21 -1.168 -0.807 -2.752 1.00 0.00 N ATOM 302 CA ALA A 21 -1.068 -2.261 -2.663 1.00 0.00 C ATOM 303 C ALA A 21 0.375 -2.726 -2.840 1.00 0.00 C ATOM 304 O ALA A 21 0.792 -3.726 -2.256 1.00 0.00 O ATOM 305 CB ALA A 21 -1.970 -2.914 -3.700 1.00 0.00 C ATOM 0 H ALA A 21 -1.930 -0.473 -3.342 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.397 -2.564 -1.669 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -1.887 -3.998 -3.624 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -3.003 -2.616 -3.523 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.667 -2.596 -4.698 1.00 0.00 H new ATOM 311 N HIS A 22 1.135 -1.984 -3.639 1.00 0.00 N ATOM 312 CA HIS A 22 2.533 -2.311 -3.882 1.00 0.00 C ATOM 313 C HIS A 22 3.367 -2.012 -2.638 1.00 0.00 C ATOM 314 O HIS A 22 4.066 -2.884 -2.121 1.00 0.00 O ATOM 315 CB HIS A 22 3.058 -1.520 -5.085 1.00 0.00 C ATOM 316 CG HIS A 22 4.549 -1.549 -5.230 1.00 0.00 C ATOM 317 ND1 HIS A 22 5.216 -2.490 -5.985 1.00 0.00 N ATOM 318 CD2 HIS A 22 5.501 -0.742 -4.709 1.00 0.00 C ATOM 319 CE1 HIS A 22 6.516 -2.260 -5.921 1.00 0.00 C ATOM 320 NE2 HIS A 22 6.715 -1.205 -5.154 1.00 0.00 N ATOM 0 H HIS A 22 0.805 -1.152 -4.129 1.00 0.00 H new ATOM 0 HA HIS A 22 2.614 -3.375 -4.105 1.00 0.00 H new ATOM 0 HB2 HIS A 22 2.607 -1.919 -5.994 1.00 0.00 H new ATOM 0 HB3 HIS A 22 2.732 -0.484 -4.996 1.00 0.00 H new ATOM 0 HD2 HIS A 22 5.337 0.108 -4.063 1.00 0.00 H new ATOM 0 HE1 HIS A 22 7.285 -2.837 -6.413 1.00 0.00 H new ATOM 0 HE2 HIS A 22 7.623 -0.799 -4.928 1.00 0.00 H new ATOM 329 N GLN A 23 3.278 -0.775 -2.156 1.00 0.00 N ATOM 330 CA GLN A 23 4.015 -0.365 -0.966 1.00 0.00 C ATOM 331 C GLN A 23 3.643 -1.250 0.219 1.00 0.00 C ATOM 332 O GLN A 23 4.511 -1.822 0.878 1.00 0.00 O ATOM 333 CB GLN A 23 3.726 1.103 -0.640 1.00 0.00 C ATOM 334 CG GLN A 23 4.975 1.915 -0.337 1.00 0.00 C ATOM 335 CD GLN A 23 5.029 3.216 -1.114 1.00 0.00 C ATOM 336 OE1 GLN A 23 4.381 3.360 -2.151 1.00 0.00 O ATOM 337 NE2 GLN A 23 5.805 4.172 -0.616 1.00 0.00 N ATOM 0 H GLN A 23 2.704 -0.041 -2.571 1.00 0.00 H new ATOM 0 HA GLN A 23 5.081 -0.476 -1.164 1.00 0.00 H new ATOM 0 HB2 GLN A 23 3.202 1.557 -1.481 1.00 0.00 H new ATOM 0 HB3 GLN A 23 3.054 1.151 0.217 1.00 0.00 H new ATOM 0 HG2 GLN A 23 5.012 2.132 0.731 1.00 0.00 H new ATOM 0 HG3 GLN A 23 5.857 1.319 -0.572 1.00 0.00 H new ATOM 0 HE21 GLN A 23 6.325 4.009 0.247 1.00 0.00 H new ATOM 0 HE22 GLN A 23 5.881 5.069 -1.096 1.00 0.00 H new ATOM 346 N LEU A 24 2.342 -1.363 0.476 1.00 0.00 N ATOM 347 CA LEU A 24 1.845 -2.186 1.572 1.00 0.00 C ATOM 348 C LEU A 24 2.351 -3.619 1.436 1.00 0.00 C ATOM 349 O LEU A 24 2.760 -4.241 2.417 1.00 0.00 O ATOM 350 CB LEU A 24 0.314 -2.169 1.595 1.00 0.00 C ATOM 351 CG LEU A 24 -0.334 -3.126 2.597 1.00 0.00 C ATOM 352 CD1 LEU A 24 -0.177 -2.600 4.016 1.00 0.00 C ATOM 353 CD2 LEU A 24 -1.805 -3.337 2.262 1.00 0.00 C ATOM 0 H LEU A 24 1.613 -0.894 -0.062 1.00 0.00 H new ATOM 0 HA LEU A 24 2.217 -1.773 2.510 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -0.019 -1.155 1.818 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -0.051 -2.412 0.597 1.00 0.00 H new ATOM 0 HG LEU A 24 0.173 -4.089 2.530 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -0.644 -3.294 4.715 1.00 0.00 H new ATOM 0 HD12 LEU A 24 0.883 -2.504 4.253 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -0.657 -1.625 4.098 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -2.249 -4.021 2.986 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -2.327 -2.381 2.298 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -1.893 -3.761 1.262 1.00 0.00 H new ATOM 365 N ARG A 25 2.327 -4.136 0.210 1.00 0.00 N ATOM 366 CA ARG A 25 2.791 -5.492 -0.055 1.00 0.00 C ATOM 367 C ARG A 25 4.221 -5.675 0.443 1.00 0.00 C ATOM 368 O ARG A 25 4.532 -6.649 1.129 1.00 0.00 O ATOM 369 CB ARG A 25 2.714 -5.799 -1.552 1.00 0.00 C ATOM 370 CG ARG A 25 1.473 -6.583 -1.949 1.00 0.00 C ATOM 371 CD ARG A 25 1.827 -7.831 -2.742 1.00 0.00 C ATOM 372 NE ARG A 25 0.804 -8.867 -2.618 1.00 0.00 N ATOM 373 CZ ARG A 25 0.666 -9.648 -1.549 1.00 0.00 C ATOM 374 NH1 ARG A 25 1.482 -9.515 -0.511 1.00 0.00 N ATOM 375 NH2 ARG A 25 -0.292 -10.564 -1.518 1.00 0.00 N ATOM 0 H ARG A 25 1.991 -3.636 -0.613 1.00 0.00 H new ATOM 0 HA ARG A 25 2.143 -6.186 0.480 1.00 0.00 H new ATOM 0 HB2 ARG A 25 2.735 -4.862 -2.108 1.00 0.00 H new ATOM 0 HB3 ARG A 25 3.599 -6.363 -1.845 1.00 0.00 H new ATOM 0 HG2 ARG A 25 0.919 -6.865 -1.054 1.00 0.00 H new ATOM 0 HG3 ARG A 25 0.816 -5.948 -2.543 1.00 0.00 H new ATOM 0 HD2 ARG A 25 1.953 -7.569 -3.793 1.00 0.00 H new ATOM 0 HD3 ARG A 25 2.783 -8.222 -2.394 1.00 0.00 H new ATOM 0 HE ARG A 25 0.158 -8.999 -3.396 1.00 0.00 H new ATOM 0 HH11 ARG A 25 2.220 -8.811 -0.529 1.00 0.00 H new ATOM 0 HH12 ARG A 25 1.371 -10.117 0.305 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -0.922 -10.670 -2.313 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -0.399 -11.163 -0.699 1.00 0.00 H new ATOM 389 N ARG A 26 5.085 -4.725 0.099 1.00 0.00 N ATOM 390 CA ARG A 26 6.481 -4.774 0.517 1.00 0.00 C ATOM 391 C ARG A 26 6.599 -4.582 2.026 1.00 0.00 C ATOM 392 O ARG A 26 7.526 -5.091 2.656 1.00 0.00 O ATOM 393 CB ARG A 26 7.291 -3.700 -0.211 1.00 0.00 C ATOM 394 CG ARG A 26 7.718 -4.105 -1.613 1.00 0.00 C ATOM 395 CD ARG A 26 7.964 -2.891 -2.496 1.00 0.00 C ATOM 396 NE ARG A 26 9.339 -2.843 -2.989 1.00 0.00 N ATOM 397 CZ ARG A 26 10.378 -2.461 -2.250 1.00 0.00 C ATOM 398 NH1 ARG A 26 10.204 -2.095 -0.986 1.00 0.00 N ATOM 399 NH2 ARG A 26 11.595 -2.445 -2.776 1.00 0.00 N ATOM 0 H ARG A 26 4.843 -3.912 -0.468 1.00 0.00 H new ATOM 0 HA ARG A 26 6.880 -5.755 0.259 1.00 0.00 H new ATOM 0 HB2 ARG A 26 6.698 -2.787 -0.270 1.00 0.00 H new ATOM 0 HB3 ARG A 26 8.179 -3.466 0.377 1.00 0.00 H new ATOM 0 HG2 ARG A 26 8.626 -4.706 -1.558 1.00 0.00 H new ATOM 0 HG3 ARG A 26 6.948 -4.732 -2.062 1.00 0.00 H new ATOM 0 HD2 ARG A 26 7.276 -2.912 -3.341 1.00 0.00 H new ATOM 0 HD3 ARG A 26 7.749 -1.983 -1.933 1.00 0.00 H new ATOM 0 HE ARG A 26 9.513 -3.118 -3.956 1.00 0.00 H new ATOM 0 HH11 ARG A 26 9.270 -2.106 -0.576 1.00 0.00 H new ATOM 0 HH12 ARG A 26 11.004 -1.803 -0.425 1.00 0.00 H new ATOM 0 HH21 ARG A 26 11.735 -2.725 -3.747 1.00 0.00 H new ATOM 0 HH22 ARG A 26 12.391 -2.152 -2.210 1.00 0.00 H new ATOM 413 N TYR A 27 5.651 -3.845 2.600 1.00 0.00 N ATOM 414 CA TYR A 27 5.646 -3.586 4.035 1.00 0.00 C ATOM 415 C TYR A 27 5.518 -4.886 4.821 1.00 0.00 C ATOM 416 O TYR A 27 6.334 -5.178 5.695 1.00 0.00 O ATOM 417 CB TYR A 27 4.497 -2.643 4.400 1.00 0.00 C ATOM 418 CG TYR A 27 4.453 -2.271 5.866 1.00 0.00 C ATOM 419 CD1 TYR A 27 4.126 -3.212 6.836 1.00 0.00 C ATOM 420 CD2 TYR A 27 4.735 -0.975 6.280 1.00 0.00 C ATOM 421 CE1 TYR A 27 4.083 -2.872 8.174 1.00 0.00 C ATOM 422 CE2 TYR A 27 4.694 -0.628 7.617 1.00 0.00 C ATOM 423 CZ TYR A 27 4.368 -1.580 8.560 1.00 0.00 C ATOM 424 OH TYR A 27 4.326 -1.238 9.892 1.00 0.00 O ATOM 0 H TYR A 27 4.877 -3.417 2.092 1.00 0.00 H new ATOM 0 HA TYR A 27 6.593 -3.114 4.297 1.00 0.00 H new ATOM 0 HB2 TYR A 27 4.584 -1.733 3.807 1.00 0.00 H new ATOM 0 HB3 TYR A 27 3.553 -3.113 4.126 1.00 0.00 H new ATOM 0 HD1 TYR A 27 3.902 -4.226 6.538 1.00 0.00 H new ATOM 0 HD2 TYR A 27 4.990 -0.226 5.545 1.00 0.00 H new ATOM 0 HE1 TYR A 27 3.827 -3.615 8.915 1.00 0.00 H new ATOM 0 HE2 TYR A 27 4.916 0.384 7.922 1.00 0.00 H new ATOM 0 HH TYR A 27 4.554 -0.290 9.994 1.00 0.00 H new ATOM 434 N ILE A 28 4.489 -5.664 4.506 1.00 0.00 N ATOM 435 CA ILE A 28 4.263 -6.935 5.191 1.00 0.00 C ATOM 436 C ILE A 28 5.280 -7.980 4.740 1.00 0.00 C ATOM 437 O ILE A 28 5.615 -8.897 5.489 1.00 0.00 O ATOM 438 CB ILE A 28 2.834 -7.507 4.975 1.00 0.00 C ATOM 439 CG1 ILE A 28 1.935 -6.541 4.192 1.00 0.00 C ATOM 440 CG2 ILE A 28 2.195 -7.844 6.314 1.00 0.00 C ATOM 441 CD1 ILE A 28 1.649 -5.248 4.924 1.00 0.00 C ATOM 0 H ILE A 28 3.801 -5.441 3.786 1.00 0.00 H new ATOM 0 HA ILE A 28 4.379 -6.720 6.253 1.00 0.00 H new ATOM 0 HB ILE A 28 2.935 -8.415 4.380 1.00 0.00 H new ATOM 0 HG12 ILE A 28 2.408 -6.311 3.238 1.00 0.00 H new ATOM 0 HG13 ILE A 28 0.991 -7.038 3.968 1.00 0.00 H new ATOM 0 HG21 ILE A 28 1.194 -8.244 6.149 1.00 0.00 H new ATOM 0 HG22 ILE A 28 2.802 -8.587 6.830 1.00 0.00 H new ATOM 0 HG23 ILE A 28 2.130 -6.942 6.923 1.00 0.00 H new ATOM 0 HD11 ILE A 28 1.008 -4.616 4.309 1.00 0.00 H new ATOM 0 HD12 ILE A 28 1.147 -5.467 5.866 1.00 0.00 H new ATOM 0 HD13 ILE A 28 2.586 -4.728 5.124 1.00 0.00 H new ATOM 453 N ASN A 29 5.767 -7.836 3.511 1.00 0.00 N ATOM 454 CA ASN A 29 6.743 -8.769 2.961 1.00 0.00 C ATOM 455 C ASN A 29 8.113 -8.569 3.602 1.00 0.00 C ATOM 456 O ASN A 29 8.841 -9.531 3.846 1.00 0.00 O ATOM 457 CB ASN A 29 6.847 -8.599 1.445 1.00 0.00 C ATOM 458 CG ASN A 29 7.457 -9.810 0.766 1.00 0.00 C ATOM 459 OD1 ASN A 29 8.555 -10.244 1.115 1.00 0.00 O ATOM 460 ND2 ASN A 29 6.745 -10.363 -0.209 1.00 0.00 N ATOM 0 H ASN A 29 5.501 -7.082 2.878 1.00 0.00 H new ATOM 0 HA ASN A 29 6.403 -9.780 3.184 1.00 0.00 H new ATOM 0 HB2 ASN A 29 5.854 -8.418 1.034 1.00 0.00 H new ATOM 0 HB3 ASN A 29 7.450 -7.719 1.222 1.00 0.00 H new ATOM 0 HD21 ASN A 29 7.104 -11.181 -0.702 1.00 0.00 H new ATOM 0 HD22 ASN A 29 5.839 -9.970 -0.465 1.00 0.00 H new ATOM 467 N MET A 30 8.456 -7.315 3.872 1.00 0.00 N ATOM 468 CA MET A 30 9.739 -6.991 4.485 1.00 0.00 C ATOM 469 C MET A 30 9.682 -7.176 5.999 1.00 0.00 C ATOM 470 O MET A 30 10.686 -7.501 6.633 1.00 0.00 O ATOM 471 CB MET A 30 10.149 -5.554 4.143 1.00 0.00 C ATOM 472 CG MET A 30 9.301 -4.492 4.828 1.00 0.00 C ATOM 473 SD MET A 30 10.237 -3.514 6.020 1.00 0.00 S ATOM 474 CE MET A 30 9.999 -1.864 5.365 1.00 0.00 C ATOM 0 H MET A 30 7.865 -6.507 3.677 1.00 0.00 H new ATOM 0 HA MET A 30 10.487 -7.675 4.084 1.00 0.00 H new ATOM 0 HB2 MET A 30 11.192 -5.408 4.422 1.00 0.00 H new ATOM 0 HB3 MET A 30 10.086 -5.415 3.064 1.00 0.00 H new ATOM 0 HG2 MET A 30 8.877 -3.829 4.074 1.00 0.00 H new ATOM 0 HG3 MET A 30 8.465 -4.973 5.336 1.00 0.00 H new ATOM 0 HE1 MET A 30 10.520 -1.144 5.996 1.00 0.00 H new ATOM 0 HE2 MET A 30 10.397 -1.814 4.352 1.00 0.00 H new ATOM 0 HE3 MET A 30 8.935 -1.629 5.349 1.00 0.00 H new ATOM 484 N LEU A 31 8.500 -6.971 6.571 1.00 0.00 N ATOM 485 CA LEU A 31 8.312 -7.119 8.010 1.00 0.00 C ATOM 486 C LEU A 31 7.935 -8.553 8.365 1.00 0.00 C ATOM 487 O LEU A 31 6.866 -9.012 7.909 1.00 0.00 O ATOM 488 CB LEU A 31 7.230 -6.157 8.507 1.00 0.00 C ATOM 489 CG LEU A 31 7.720 -4.749 8.850 1.00 0.00 C ATOM 490 CD1 LEU A 31 6.585 -3.914 9.425 1.00 0.00 C ATOM 491 CD2 LEU A 31 8.886 -4.813 9.825 1.00 0.00 C ATOM 492 OXT LEU A 31 8.711 -9.206 9.094 1.00 0.00 O ATOM 0 H LEU A 31 7.659 -6.702 6.061 1.00 0.00 H new ATOM 0 HA LEU A 31 9.255 -6.878 8.500 1.00 0.00 H new ATOM 0 HB2 LEU A 31 6.456 -6.079 7.743 1.00 0.00 H new ATOM 0 HB3 LEU A 31 6.762 -6.588 9.392 1.00 0.00 H new ATOM 0 HG LEU A 31 8.066 -4.272 7.933 1.00 0.00 H new ATOM 0 HD11 LEU A 31 6.952 -2.916 9.663 1.00 0.00 H new ATOM 0 HD12 LEU A 31 5.781 -3.840 8.693 1.00 0.00 H new ATOM 0 HD13 LEU A 31 6.208 -4.388 10.331 1.00 0.00 H new ATOM 0 HD21 LEU A 31 9.222 -3.802 10.058 1.00 0.00 H new ATOM 0 HD22 LEU A 31 8.567 -5.310 10.741 1.00 0.00 H new ATOM 0 HD23 LEU A 31 9.706 -5.373 9.375 1.00 0.00 H new