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 Set 1.1: A 13 THR OG1 : rot 180:sc= 0.0961 USER MOD Set 1.2: A 16 GLN : amide:sc= -0.175 X(o=-0.079,f=-0.34) USER MOD Single : A 7 TYR OH : rot 130:sc= -0.177 USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 18 HIS : no HD1:sc= -0.224 X(o=-0.22,f=-0.17) USER MOD Single : A 19 GLN : amide:sc= -0.302 K(o=-0.3,f=-2.5!) USER MOD Single : A 20 TYR OH : rot 180:sc= -0.233 USER MOD Single : A 22 HIS : no HD1:sc= -0.312 X(o=-0.31,f=-0.011) USER MOD Single : A 23 GLN : amide:sc= -0.0115 K(o=-0.011,f=-1.4!) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -0.103 X(o=-0.1,f=-0.26) USER MOD Single : A 30 MET CE :methyl 146:sc= -0.406 (180deg=-1.82!) USER MOD ----------------------------------------------------------------- ATOM 90 N TYR A 7 -4.755 3.739 2.895 1.00 0.00 N ATOM 91 CA TYR A 7 -5.559 3.491 1.702 1.00 0.00 C ATOM 92 C TYR A 7 -5.779 4.785 0.922 1.00 0.00 C ATOM 93 O TYR A 7 -5.935 5.854 1.512 1.00 0.00 O ATOM 94 CB TYR A 7 -6.906 2.873 2.088 1.00 0.00 C ATOM 95 CG TYR A 7 -7.695 2.348 0.909 1.00 0.00 C ATOM 96 CD1 TYR A 7 -7.340 1.159 0.285 1.00 0.00 C ATOM 97 CD2 TYR A 7 -8.793 3.043 0.419 1.00 0.00 C ATOM 98 CE1 TYR A 7 -8.055 0.677 -0.794 1.00 0.00 C ATOM 99 CE2 TYR A 7 -9.515 2.568 -0.659 1.00 0.00 C ATOM 100 CZ TYR A 7 -9.142 1.385 -1.263 1.00 0.00 C ATOM 101 OH TYR A 7 -9.858 0.908 -2.337 1.00 0.00 O ATOM 0 HA TYR A 7 -5.019 2.790 1.065 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -6.733 2.058 2.790 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -7.503 3.621 2.609 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -6.490 0.602 0.650 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -9.087 3.970 0.888 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -7.765 -0.249 -1.268 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -10.367 3.120 -1.027 1.00 0.00 H new ATOM 0 HH TYR A 7 -10.813 0.906 -2.118 1.00 0.00 H new ATOM 111 N PRO A 8 -5.790 4.709 -0.421 1.00 0.00 N ATOM 112 CA PRO A 8 -5.985 5.870 -1.277 1.00 0.00 C ATOM 113 C PRO A 8 -7.454 6.106 -1.612 1.00 0.00 C ATOM 114 O PRO A 8 -8.071 5.317 -2.327 1.00 0.00 O ATOM 115 CB PRO A 8 -5.203 5.482 -2.528 1.00 0.00 C ATOM 116 CG PRO A 8 -5.329 3.993 -2.615 1.00 0.00 C ATOM 117 CD PRO A 8 -5.608 3.484 -1.218 1.00 0.00 C ATOM 0 HA PRO A 8 -5.657 6.799 -0.810 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -5.612 5.966 -3.415 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -4.159 5.786 -2.452 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -6.135 3.714 -3.294 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -4.413 3.552 -3.009 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -6.498 2.856 -1.193 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -4.782 2.881 -0.840 1.00 0.00 H new ATOM 125 N GLY A 9 -8.010 7.195 -1.090 1.00 0.00 N ATOM 126 CA GLY A 9 -9.402 7.512 -1.349 1.00 0.00 C ATOM 127 C GLY A 9 -10.341 6.412 -0.904 1.00 0.00 C ATOM 128 O GLY A 9 -9.917 5.280 -0.681 1.00 0.00 O ATOM 0 H GLY A 9 -7.522 7.863 -0.493 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -9.662 8.437 -0.835 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -9.538 7.691 -2.416 1.00 0.00 H new ATOM 132 N ASP A 10 -11.626 6.738 -0.792 1.00 0.00 N ATOM 133 CA ASP A 10 -12.625 5.755 -0.391 1.00 0.00 C ATOM 134 C ASP A 10 -12.504 4.505 -1.257 1.00 0.00 C ATOM 135 O ASP A 10 -12.834 3.400 -0.827 1.00 0.00 O ATOM 136 CB ASP A 10 -14.032 6.343 -0.509 1.00 0.00 C ATOM 137 CG ASP A 10 -14.415 7.173 0.701 1.00 0.00 C ATOM 138 OD1 ASP A 10 -14.004 6.811 1.824 1.00 0.00 O ATOM 139 OD2 ASP A 10 -15.125 8.185 0.526 1.00 0.00 O ATOM 0 H ASP A 10 -11.997 7.671 -0.973 1.00 0.00 H new ATOM 0 HA ASP A 10 -12.449 5.484 0.650 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -14.090 6.962 -1.404 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -14.752 5.534 -0.634 1.00 0.00 H new ATOM 144 N ASN A 11 -12.012 4.696 -2.478 1.00 0.00 N ATOM 145 CA ASN A 11 -11.823 3.597 -3.412 1.00 0.00 C ATOM 146 C ASN A 11 -11.212 4.098 -4.717 1.00 0.00 C ATOM 147 O ASN A 11 -11.895 4.208 -5.735 1.00 0.00 O ATOM 148 CB ASN A 11 -13.152 2.891 -3.688 1.00 0.00 C ATOM 149 CG ASN A 11 -12.986 1.395 -3.866 1.00 0.00 C ATOM 150 OD1 ASN A 11 -13.314 0.611 -2.975 1.00 0.00 O ATOM 151 ND2 ASN A 11 -12.472 0.990 -5.021 1.00 0.00 N ATOM 0 H ASN A 11 -11.737 5.608 -2.842 1.00 0.00 H new ATOM 0 HA ASN A 11 -11.136 2.882 -2.960 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -13.840 3.082 -2.864 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -13.605 3.313 -4.585 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -12.335 -0.005 -5.197 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -12.214 1.674 -5.732 1.00 0.00 H new ATOM 158 N ALA A 12 -9.919 4.403 -4.673 1.00 0.00 N ATOM 159 CA ALA A 12 -9.207 4.896 -5.845 1.00 0.00 C ATOM 160 C ALA A 12 -9.253 3.885 -6.986 1.00 0.00 C ATOM 161 O ALA A 12 -9.526 2.704 -6.773 1.00 0.00 O ATOM 162 CB ALA A 12 -7.766 5.223 -5.485 1.00 0.00 C ATOM 0 H ALA A 12 -9.342 4.317 -3.836 1.00 0.00 H new ATOM 0 HA ALA A 12 -9.703 5.806 -6.184 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -7.245 5.590 -6.369 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -7.750 5.989 -4.710 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -7.270 4.325 -5.118 1.00 0.00 H new ATOM 168 N THR A 13 -8.982 4.360 -8.198 1.00 0.00 N ATOM 169 CA THR A 13 -8.989 3.502 -9.377 1.00 0.00 C ATOM 170 C THR A 13 -7.932 2.406 -9.258 1.00 0.00 C ATOM 171 O THR A 13 -7.054 2.472 -8.398 1.00 0.00 O ATOM 172 CB THR A 13 -8.739 4.337 -10.635 1.00 0.00 C ATOM 173 OG1 THR A 13 -8.031 5.522 -10.317 1.00 0.00 O ATOM 174 CG2 THR A 13 -10.011 4.739 -11.348 1.00 0.00 C ATOM 0 H THR A 13 -8.755 5.336 -8.389 1.00 0.00 H new ATOM 0 HA THR A 13 -9.968 3.028 -9.450 1.00 0.00 H new ATOM 0 HB THR A 13 -8.158 3.696 -11.298 1.00 0.00 H new ATOM 0 HG1 THR A 13 -7.879 6.042 -11.134 1.00 0.00 H new ATOM 0 HG21 THR A 13 -9.763 5.329 -12.231 1.00 0.00 H new ATOM 0 HG22 THR A 13 -10.557 3.845 -11.650 1.00 0.00 H new ATOM 0 HG23 THR A 13 -10.632 5.333 -10.678 1.00 0.00 H new ATOM 182 N PRO A 14 -7.999 1.379 -10.125 1.00 0.00 N ATOM 183 CA PRO A 14 -7.041 0.270 -10.112 1.00 0.00 C ATOM 184 C PRO A 14 -5.596 0.758 -10.114 1.00 0.00 C ATOM 185 O PRO A 14 -4.700 0.080 -9.611 1.00 0.00 O ATOM 186 CB PRO A 14 -7.352 -0.508 -11.402 1.00 0.00 C ATOM 187 CG PRO A 14 -8.278 0.363 -12.187 1.00 0.00 C ATOM 188 CD PRO A 14 -9.002 1.213 -11.185 1.00 0.00 C ATOM 0 HA PRO A 14 -7.138 -0.336 -9.211 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -6.441 -0.716 -11.963 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -7.815 -1.469 -11.178 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -7.725 0.981 -12.895 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -8.979 -0.237 -12.767 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -9.306 2.170 -11.609 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -9.905 0.726 -10.817 1.00 0.00 H new ATOM 196 N GLU A 15 -5.377 1.941 -10.679 1.00 0.00 N ATOM 197 CA GLU A 15 -4.041 2.522 -10.741 1.00 0.00 C ATOM 198 C GLU A 15 -3.553 2.899 -9.346 1.00 0.00 C ATOM 199 O GLU A 15 -2.569 2.349 -8.851 1.00 0.00 O ATOM 200 CB GLU A 15 -4.038 3.755 -11.647 1.00 0.00 C ATOM 201 CG GLU A 15 -2.789 3.878 -12.504 1.00 0.00 C ATOM 202 CD GLU A 15 -2.650 5.248 -13.139 1.00 0.00 C ATOM 203 OE1 GLU A 15 -3.189 5.446 -14.248 1.00 0.00 O ATOM 204 OE2 GLU A 15 -2.002 6.123 -12.527 1.00 0.00 O ATOM 0 H GLU A 15 -6.107 2.516 -11.100 1.00 0.00 H new ATOM 0 HA GLU A 15 -3.364 1.776 -11.157 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -4.912 3.720 -12.297 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -4.135 4.649 -11.030 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -1.911 3.675 -11.891 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -2.814 3.120 -13.287 1.00 0.00 H new ATOM 211 N GLN A 16 -4.253 3.836 -8.713 1.00 0.00 N ATOM 212 CA GLN A 16 -3.895 4.282 -7.372 1.00 0.00 C ATOM 213 C GLN A 16 -3.936 3.116 -6.391 1.00 0.00 C ATOM 214 O GLN A 16 -3.043 2.958 -5.557 1.00 0.00 O ATOM 215 CB GLN A 16 -4.844 5.388 -6.909 1.00 0.00 C ATOM 216 CG GLN A 16 -4.620 6.717 -7.612 1.00 0.00 C ATOM 217 CD GLN A 16 -5.792 7.666 -7.452 1.00 0.00 C ATOM 218 OE1 GLN A 16 -6.867 7.442 -8.007 1.00 0.00 O ATOM 219 NE2 GLN A 16 -5.588 8.734 -6.689 1.00 0.00 N ATOM 0 H GLN A 16 -5.071 4.300 -9.108 1.00 0.00 H new ATOM 0 HA GLN A 16 -2.880 4.677 -7.402 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -5.872 5.067 -7.077 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -4.726 5.530 -5.835 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -3.720 7.187 -7.215 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -4.445 6.538 -8.673 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -4.680 8.880 -6.248 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -6.339 9.408 -6.544 1.00 0.00 H new ATOM 228 N MET A 17 -4.977 2.295 -6.501 1.00 0.00 N ATOM 229 CA MET A 17 -5.133 1.137 -5.630 1.00 0.00 C ATOM 230 C MET A 17 -3.919 0.220 -5.738 1.00 0.00 C ATOM 231 O MET A 17 -3.423 -0.294 -4.736 1.00 0.00 O ATOM 232 CB MET A 17 -6.408 0.370 -5.988 1.00 0.00 C ATOM 233 CG MET A 17 -7.341 0.157 -4.808 1.00 0.00 C ATOM 234 SD MET A 17 -8.358 -1.322 -4.983 1.00 0.00 S ATOM 235 CE MET A 17 -7.518 -2.444 -3.868 1.00 0.00 C ATOM 0 H MET A 17 -5.724 2.411 -7.185 1.00 0.00 H new ATOM 0 HA MET A 17 -5.213 1.488 -4.601 1.00 0.00 H new ATOM 0 HB2 MET A 17 -6.941 0.912 -6.769 1.00 0.00 H new ATOM 0 HB3 MET A 17 -6.134 -0.600 -6.404 1.00 0.00 H new ATOM 0 HG2 MET A 17 -6.752 0.082 -3.894 1.00 0.00 H new ATOM 0 HG3 MET A 17 -7.988 1.027 -4.700 1.00 0.00 H new ATOM 0 HE1 MET A 17 -8.030 -3.406 -3.866 1.00 0.00 H new ATOM 0 HE2 MET A 17 -6.488 -2.582 -4.198 1.00 0.00 H new ATOM 0 HE3 MET A 17 -7.524 -2.028 -2.861 1.00 0.00 H new ATOM 245 N HIS A 18 -3.441 0.029 -6.964 1.00 0.00 N ATOM 246 CA HIS A 18 -2.279 -0.815 -7.206 1.00 0.00 C ATOM 247 C HIS A 18 -1.030 -0.186 -6.602 1.00 0.00 C ATOM 248 O HIS A 18 -0.153 -0.884 -6.093 1.00 0.00 O ATOM 249 CB HIS A 18 -2.082 -1.034 -8.707 1.00 0.00 C ATOM 250 CG HIS A 18 -2.837 -2.210 -9.244 1.00 0.00 C ATOM 251 ND1 HIS A 18 -2.405 -2.952 -10.323 1.00 0.00 N ATOM 252 CD2 HIS A 18 -4.001 -2.774 -8.844 1.00 0.00 C ATOM 253 CE1 HIS A 18 -3.271 -3.920 -10.565 1.00 0.00 C ATOM 254 NE2 HIS A 18 -4.248 -3.835 -9.681 1.00 0.00 N ATOM 0 H HIS A 18 -3.841 0.448 -7.804 1.00 0.00 H new ATOM 0 HA HIS A 18 -2.451 -1.780 -6.730 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -2.395 -0.137 -9.241 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -1.020 -1.171 -8.910 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -4.620 -2.450 -8.020 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -3.193 -4.656 -11.352 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -5.055 -4.456 -9.628 1.00 0.00 H new ATOM 263 N GLN A 19 -0.960 1.141 -6.656 1.00 0.00 N ATOM 264 CA GLN A 19 0.178 1.869 -6.107 1.00 0.00 C ATOM 265 C GLN A 19 0.330 1.581 -4.618 1.00 0.00 C ATOM 266 O GLN A 19 1.365 1.081 -4.175 1.00 0.00 O ATOM 267 CB GLN A 19 0.010 3.373 -6.335 1.00 0.00 C ATOM 268 CG GLN A 19 0.146 3.786 -7.792 1.00 0.00 C ATOM 269 CD GLN A 19 1.489 4.422 -8.094 1.00 0.00 C ATOM 270 OE1 GLN A 19 2.180 4.897 -7.193 1.00 0.00 O ATOM 271 NE2 GLN A 19 1.864 4.434 -9.367 1.00 0.00 N ATOM 0 H GLN A 19 -1.678 1.733 -7.074 1.00 0.00 H new ATOM 0 HA GLN A 19 1.079 1.533 -6.621 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -0.969 3.680 -5.969 1.00 0.00 H new ATOM 0 HB3 GLN A 19 0.754 3.907 -5.744 1.00 0.00 H new ATOM 0 HG2 GLN A 19 0.011 2.911 -8.428 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -0.649 4.488 -8.043 1.00 0.00 H new ATOM 0 HE21 GLN A 19 1.259 4.028 -10.081 1.00 0.00 H new ATOM 0 HE22 GLN A 19 2.758 4.849 -9.632 1.00 0.00 H new ATOM 280 N TYR A 20 -0.710 1.890 -3.849 1.00 0.00 N ATOM 281 CA TYR A 20 -0.686 1.653 -2.411 1.00 0.00 C ATOM 282 C TYR A 20 -0.494 0.168 -2.118 1.00 0.00 C ATOM 283 O TYR A 20 0.509 -0.233 -1.529 1.00 0.00 O ATOM 284 CB TYR A 20 -1.980 2.155 -1.762 1.00 0.00 C ATOM 285 CG TYR A 20 -2.331 1.448 -0.469 1.00 0.00 C ATOM 286 CD1 TYR A 20 -1.394 1.310 0.547 1.00 0.00 C ATOM 287 CD2 TYR A 20 -3.596 0.914 -0.270 1.00 0.00 C ATOM 288 CE1 TYR A 20 -1.710 0.660 1.725 1.00 0.00 C ATOM 289 CE2 TYR A 20 -3.919 0.265 0.904 1.00 0.00 C ATOM 290 CZ TYR A 20 -2.974 0.140 1.898 1.00 0.00 C ATOM 291 OH TYR A 20 -3.296 -0.507 3.070 1.00 0.00 O ATOM 0 H TYR A 20 -1.576 2.303 -4.196 1.00 0.00 H new ATOM 0 HA TYR A 20 0.153 2.205 -1.987 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -1.887 3.223 -1.567 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -2.801 2.030 -2.468 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -0.403 1.717 0.414 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -4.340 1.008 -1.047 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -0.970 0.560 2.506 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -4.909 -0.143 1.043 1.00 0.00 H new ATOM 0 HH TYR A 20 -4.226 -0.812 3.030 1.00 0.00 H new ATOM 301 N ALA A 21 -1.467 -0.643 -2.534 1.00 0.00 N ATOM 302 CA ALA A 21 -1.414 -2.086 -2.317 1.00 0.00 C ATOM 303 C ALA A 21 -0.023 -2.637 -2.618 1.00 0.00 C ATOM 304 O ALA A 21 0.439 -3.577 -1.969 1.00 0.00 O ATOM 305 CB ALA A 21 -2.464 -2.784 -3.169 1.00 0.00 C ATOM 0 H ALA A 21 -2.302 -0.323 -3.024 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.629 -2.281 -1.266 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.415 -3.859 -2.999 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -3.454 -2.419 -2.898 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -2.276 -2.575 -4.222 1.00 0.00 H new ATOM 311 N HIS A 22 0.647 -2.031 -3.593 1.00 0.00 N ATOM 312 CA HIS A 22 1.991 -2.447 -3.965 1.00 0.00 C ATOM 313 C HIS A 22 2.968 -2.095 -2.847 1.00 0.00 C ATOM 314 O HIS A 22 3.750 -2.936 -2.401 1.00 0.00 O ATOM 315 CB HIS A 22 2.409 -1.775 -5.278 1.00 0.00 C ATOM 316 CG HIS A 22 3.871 -1.892 -5.583 1.00 0.00 C ATOM 317 ND1 HIS A 22 4.392 -2.853 -6.424 1.00 0.00 N ATOM 318 CD2 HIS A 22 4.924 -1.160 -5.153 1.00 0.00 C ATOM 319 CE1 HIS A 22 5.703 -2.706 -6.498 1.00 0.00 C ATOM 320 NE2 HIS A 22 6.050 -1.685 -5.736 1.00 0.00 N ATOM 0 H HIS A 22 0.280 -1.251 -4.138 1.00 0.00 H new ATOM 0 HA HIS A 22 2.003 -3.527 -4.114 1.00 0.00 H new ATOM 0 HB2 HIS A 22 1.841 -2.216 -6.097 1.00 0.00 H new ATOM 0 HB3 HIS A 22 2.140 -0.719 -5.236 1.00 0.00 H new ATOM 0 HD2 HIS A 22 4.886 -0.319 -4.477 1.00 0.00 H new ATOM 0 HE1 HIS A 22 6.376 -3.317 -7.082 1.00 0.00 H new ATOM 0 HE2 HIS A 22 7.001 -1.342 -5.602 1.00 0.00 H new ATOM 329 N GLN A 23 2.904 -0.848 -2.386 1.00 0.00 N ATOM 330 CA GLN A 23 3.770 -0.388 -1.308 1.00 0.00 C ATOM 331 C GLN A 23 3.512 -1.201 -0.045 1.00 0.00 C ATOM 332 O GLN A 23 4.444 -1.688 0.596 1.00 0.00 O ATOM 333 CB GLN A 23 3.535 1.098 -1.031 1.00 0.00 C ATOM 334 CG GLN A 23 4.117 2.015 -2.094 1.00 0.00 C ATOM 335 CD GLN A 23 3.653 3.451 -1.942 1.00 0.00 C ATOM 336 OE1 GLN A 23 2.690 3.732 -1.228 1.00 0.00 O ATOM 337 NE2 GLN A 23 4.337 4.368 -2.615 1.00 0.00 N ATOM 0 H GLN A 23 2.262 -0.140 -2.743 1.00 0.00 H new ATOM 0 HA GLN A 23 4.807 -0.526 -1.613 1.00 0.00 H new ATOM 0 HB2 GLN A 23 2.463 1.279 -0.954 1.00 0.00 H new ATOM 0 HB3 GLN A 23 3.972 1.352 -0.065 1.00 0.00 H new ATOM 0 HG2 GLN A 23 5.205 1.981 -2.042 1.00 0.00 H new ATOM 0 HG3 GLN A 23 3.834 1.648 -3.080 1.00 0.00 H new ATOM 0 HE21 GLN A 23 5.129 4.090 -3.195 1.00 0.00 H new ATOM 0 HE22 GLN A 23 4.071 5.351 -2.552 1.00 0.00 H new ATOM 346 N LEU A 24 2.235 -1.354 0.298 1.00 0.00 N ATOM 347 CA LEU A 24 1.843 -2.119 1.476 1.00 0.00 C ATOM 348 C LEU A 24 2.448 -3.518 1.429 1.00 0.00 C ATOM 349 O LEU A 24 2.971 -4.014 2.427 1.00 0.00 O ATOM 350 CB LEU A 24 0.316 -2.207 1.563 1.00 0.00 C ATOM 351 CG LEU A 24 -0.221 -3.132 2.657 1.00 0.00 C ATOM 352 CD1 LEU A 24 -0.075 -2.483 4.025 1.00 0.00 C ATOM 353 CD2 LEU A 24 -1.675 -3.487 2.386 1.00 0.00 C ATOM 0 H LEU A 24 1.454 -0.957 -0.225 1.00 0.00 H new ATOM 0 HA LEU A 24 2.219 -1.608 2.363 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -0.081 -1.205 1.729 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -0.068 -2.547 0.601 1.00 0.00 H new ATOM 0 HG LEU A 24 0.365 -4.051 2.650 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -0.462 -3.156 4.790 1.00 0.00 H new ATOM 0 HD12 LEU A 24 0.978 -2.279 4.220 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -0.636 -1.549 4.046 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -2.042 -4.146 3.173 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -2.274 -2.577 2.366 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -1.753 -3.994 1.424 1.00 0.00 H new ATOM 365 N ARG A 25 2.382 -4.147 0.258 1.00 0.00 N ATOM 366 CA ARG A 25 2.934 -5.484 0.079 1.00 0.00 C ATOM 367 C ARG A 25 4.422 -5.490 0.411 1.00 0.00 C ATOM 368 O ARG A 25 4.890 -6.302 1.209 1.00 0.00 O ATOM 369 CB ARG A 25 2.712 -5.966 -1.357 1.00 0.00 C ATOM 370 CG ARG A 25 1.558 -6.945 -1.498 1.00 0.00 C ATOM 371 CD ARG A 25 1.850 -8.260 -0.793 1.00 0.00 C ATOM 372 NE ARG A 25 0.806 -8.610 0.167 1.00 0.00 N ATOM 373 CZ ARG A 25 -0.363 -9.149 -0.171 1.00 0.00 C ATOM 374 NH1 ARG A 25 -0.641 -9.403 -1.444 1.00 0.00 N ATOM 375 NH2 ARG A 25 -1.256 -9.436 0.766 1.00 0.00 N ATOM 0 H ARG A 25 1.952 -3.752 -0.578 1.00 0.00 H new ATOM 0 HA ARG A 25 2.420 -6.164 0.758 1.00 0.00 H new ATOM 0 HB2 ARG A 25 2.526 -5.103 -1.996 1.00 0.00 H new ATOM 0 HB3 ARG A 25 3.625 -6.439 -1.718 1.00 0.00 H new ATOM 0 HG2 ARG A 25 0.652 -6.503 -1.083 1.00 0.00 H new ATOM 0 HG3 ARG A 25 1.366 -7.133 -2.554 1.00 0.00 H new ATOM 0 HD2 ARG A 25 1.943 -9.055 -1.533 1.00 0.00 H new ATOM 0 HD3 ARG A 25 2.808 -8.190 -0.278 1.00 0.00 H new ATOM 0 HE ARG A 25 0.984 -8.431 1.155 1.00 0.00 H new ATOM 0 HH11 ARG A 25 0.043 -9.185 -2.169 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -1.538 -9.816 -1.697 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -1.047 -9.244 1.746 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -2.152 -9.849 0.507 1.00 0.00 H new ATOM 389 N ARG A 26 5.160 -4.568 -0.199 1.00 0.00 N ATOM 390 CA ARG A 26 6.593 -4.458 0.043 1.00 0.00 C ATOM 391 C ARG A 26 6.860 -4.167 1.517 1.00 0.00 C ATOM 392 O ARG A 26 7.879 -4.581 2.070 1.00 0.00 O ATOM 393 CB ARG A 26 7.197 -3.355 -0.829 1.00 0.00 C ATOM 394 CG ARG A 26 7.887 -3.876 -2.078 1.00 0.00 C ATOM 395 CD ARG A 26 9.049 -2.984 -2.485 1.00 0.00 C ATOM 396 NE ARG A 26 9.758 -3.504 -3.651 1.00 0.00 N ATOM 397 CZ ARG A 26 10.965 -3.090 -4.031 1.00 0.00 C ATOM 398 NH1 ARG A 26 11.600 -2.152 -3.339 1.00 0.00 N ATOM 399 NH2 ARG A 26 11.538 -3.614 -5.105 1.00 0.00 N ATOM 0 H ARG A 26 4.790 -3.888 -0.863 1.00 0.00 H new ATOM 0 HA ARG A 26 7.062 -5.407 -0.218 1.00 0.00 H new ATOM 0 HB2 ARG A 26 6.408 -2.662 -1.122 1.00 0.00 H new ATOM 0 HB3 ARG A 26 7.915 -2.788 -0.237 1.00 0.00 H new ATOM 0 HG2 ARG A 26 8.249 -4.888 -1.900 1.00 0.00 H new ATOM 0 HG3 ARG A 26 7.168 -3.934 -2.895 1.00 0.00 H new ATOM 0 HD2 ARG A 26 8.678 -1.983 -2.704 1.00 0.00 H new ATOM 0 HD3 ARG A 26 9.744 -2.891 -1.650 1.00 0.00 H new ATOM 0 HE ARG A 26 9.302 -4.227 -4.207 1.00 0.00 H new ATOM 0 HH11 ARG A 26 11.163 -1.745 -2.512 1.00 0.00 H new ATOM 0 HH12 ARG A 26 12.525 -1.838 -3.634 1.00 0.00 H new ATOM 0 HH21 ARG A 26 11.054 -4.335 -5.641 1.00 0.00 H new ATOM 0 HH22 ARG A 26 12.463 -3.297 -5.396 1.00 0.00 H new ATOM 413 N TYR A 27 5.929 -3.456 2.147 1.00 0.00 N ATOM 414 CA TYR A 27 6.051 -3.109 3.558 1.00 0.00 C ATOM 415 C TYR A 27 5.916 -4.354 4.430 1.00 0.00 C ATOM 416 O TYR A 27 6.823 -4.692 5.191 1.00 0.00 O ATOM 417 CB TYR A 27 4.985 -2.077 3.940 1.00 0.00 C ATOM 418 CG TYR A 27 4.813 -1.895 5.433 1.00 0.00 C ATOM 419 CD1 TYR A 27 5.816 -1.321 6.203 1.00 0.00 C ATOM 420 CD2 TYR A 27 3.648 -2.302 6.070 1.00 0.00 C ATOM 421 CE1 TYR A 27 5.663 -1.158 7.567 1.00 0.00 C ATOM 422 CE2 TYR A 27 3.487 -2.142 7.433 1.00 0.00 C ATOM 423 CZ TYR A 27 4.497 -1.570 8.177 1.00 0.00 C ATOM 424 OH TYR A 27 4.342 -1.410 9.536 1.00 0.00 O ATOM 0 H TYR A 27 5.080 -3.109 1.701 1.00 0.00 H new ATOM 0 HA TYR A 27 7.038 -2.677 3.725 1.00 0.00 H new ATOM 0 HB2 TYR A 27 5.247 -1.117 3.495 1.00 0.00 H new ATOM 0 HB3 TYR A 27 4.031 -2.379 3.509 1.00 0.00 H new ATOM 0 HD1 TYR A 27 6.730 -0.997 5.728 1.00 0.00 H new ATOM 0 HD2 TYR A 27 2.855 -2.751 5.491 1.00 0.00 H new ATOM 0 HE1 TYR A 27 6.453 -0.710 8.152 1.00 0.00 H new ATOM 0 HE2 TYR A 27 2.575 -2.463 7.913 1.00 0.00 H new ATOM 0 HH TYR A 27 3.464 -1.751 9.807 1.00 0.00 H new ATOM 434 N ILE A 28 4.777 -5.032 4.315 1.00 0.00 N ATOM 435 CA ILE A 28 4.523 -6.240 5.093 1.00 0.00 C ATOM 436 C ILE A 28 5.692 -7.215 4.979 1.00 0.00 C ATOM 437 O ILE A 28 6.112 -7.819 5.966 1.00 0.00 O ATOM 438 CB ILE A 28 3.209 -6.926 4.647 1.00 0.00 C ATOM 439 CG1 ILE A 28 2.489 -7.528 5.855 1.00 0.00 C ATOM 440 CG2 ILE A 28 3.463 -7.992 3.588 1.00 0.00 C ATOM 441 CD1 ILE A 28 1.412 -6.630 6.422 1.00 0.00 C ATOM 0 H ILE A 28 4.016 -4.765 3.691 1.00 0.00 H new ATOM 0 HA ILE A 28 4.417 -5.944 6.137 1.00 0.00 H new ATOM 0 HB ILE A 28 2.571 -6.165 4.198 1.00 0.00 H new ATOM 0 HG12 ILE A 28 2.043 -8.480 5.566 1.00 0.00 H new ATOM 0 HG13 ILE A 28 3.220 -7.743 6.634 1.00 0.00 H new ATOM 0 HG21 ILE A 28 2.517 -8.451 3.300 1.00 0.00 H new ATOM 0 HG22 ILE A 28 3.925 -7.533 2.714 1.00 0.00 H new ATOM 0 HG23 ILE A 28 4.129 -8.755 3.992 1.00 0.00 H new ATOM 0 HD11 ILE A 28 0.943 -7.119 7.276 1.00 0.00 H new ATOM 0 HD12 ILE A 28 1.856 -5.687 6.742 1.00 0.00 H new ATOM 0 HD13 ILE A 28 0.660 -6.436 5.657 1.00 0.00 H new ATOM 453 N ASN A 29 6.215 -7.353 3.766 1.00 0.00 N ATOM 454 CA ASN A 29 7.341 -8.243 3.516 1.00 0.00 C ATOM 455 C ASN A 29 8.624 -7.657 4.097 1.00 0.00 C ATOM 456 O ASN A 29 9.523 -8.389 4.511 1.00 0.00 O ATOM 457 CB ASN A 29 7.508 -8.483 2.015 1.00 0.00 C ATOM 458 CG ASN A 29 8.340 -9.714 1.714 1.00 0.00 C ATOM 459 OD1 ASN A 29 9.024 -10.244 2.590 1.00 0.00 O ATOM 460 ND2 ASN A 29 8.286 -10.176 0.470 1.00 0.00 N ATOM 0 H ASN A 29 5.876 -6.859 2.940 1.00 0.00 H new ATOM 0 HA ASN A 29 7.139 -9.196 4.004 1.00 0.00 H new ATOM 0 HB2 ASN A 29 6.525 -8.591 1.556 1.00 0.00 H new ATOM 0 HB3 ASN A 29 7.978 -7.611 1.561 1.00 0.00 H new ATOM 0 HD21 ASN A 29 8.825 -11.002 0.209 1.00 0.00 H new ATOM 0 HD22 ASN A 29 7.706 -9.705 -0.224 1.00 0.00 H new ATOM 467 N MET A 30 8.699 -6.329 4.125 1.00 0.00 N ATOM 468 CA MET A 30 9.867 -5.637 4.657 1.00 0.00 C ATOM 469 C MET A 30 10.045 -5.938 6.142 1.00 0.00 C ATOM 470 O MET A 30 11.019 -6.573 6.546 1.00 0.00 O ATOM 471 CB MET A 30 9.732 -4.127 4.440 1.00 0.00 C ATOM 472 CG MET A 30 10.779 -3.550 3.499 1.00 0.00 C ATOM 473 SD MET A 30 11.711 -2.193 4.237 1.00 0.00 S ATOM 474 CE MET A 30 12.170 -2.913 5.812 1.00 0.00 C ATOM 0 H MET A 30 7.963 -5.711 3.785 1.00 0.00 H new ATOM 0 HA MET A 30 10.748 -5.995 4.125 1.00 0.00 H new ATOM 0 HB2 MET A 30 8.740 -3.913 4.041 1.00 0.00 H new ATOM 0 HB3 MET A 30 9.804 -3.622 5.403 1.00 0.00 H new ATOM 0 HG2 MET A 30 11.469 -4.340 3.203 1.00 0.00 H new ATOM 0 HG3 MET A 30 10.290 -3.197 2.591 1.00 0.00 H new ATOM 0 HE1 MET A 30 13.152 -2.545 6.108 1.00 0.00 H new ATOM 0 HE2 MET A 30 11.435 -2.634 6.567 1.00 0.00 H new ATOM 0 HE3 MET A 30 12.202 -3.999 5.720 1.00 0.00 H new ATOM 484 N LEU A 31 9.097 -5.475 6.951 1.00 0.00 N ATOM 485 CA LEU A 31 9.147 -5.692 8.392 1.00 0.00 C ATOM 486 C LEU A 31 9.066 -7.179 8.722 1.00 0.00 C ATOM 487 O LEU A 31 8.254 -7.883 8.085 1.00 0.00 O ATOM 488 CB LEU A 31 8.008 -4.943 9.081 1.00 0.00 C ATOM 489 CG LEU A 31 6.615 -5.470 8.751 1.00 0.00 C ATOM 490 CD1 LEU A 31 5.977 -6.112 9.974 1.00 0.00 C ATOM 491 CD2 LEU A 31 5.731 -4.356 8.207 1.00 0.00 C ATOM 492 OXT LEU A 31 9.817 -7.629 9.613 1.00 0.00 O ATOM 0 H LEU A 31 8.285 -4.947 6.632 1.00 0.00 H new ATOM 0 HA LEU A 31 10.099 -5.308 8.759 1.00 0.00 H new ATOM 0 HB2 LEU A 31 8.156 -4.994 10.160 1.00 0.00 H new ATOM 0 HB3 LEU A 31 8.060 -3.891 8.802 1.00 0.00 H new ATOM 0 HG LEU A 31 6.716 -6.233 7.979 1.00 0.00 H new ATOM 0 HD11 LEU A 31 4.984 -6.481 9.715 1.00 0.00 H new ATOM 0 HD12 LEU A 31 6.596 -6.943 10.313 1.00 0.00 H new ATOM 0 HD13 LEU A 31 5.893 -5.373 10.771 1.00 0.00 H new ATOM 0 HD21 LEU A 31 4.743 -4.755 7.979 1.00 0.00 H new ATOM 0 HD22 LEU A 31 5.640 -3.566 8.953 1.00 0.00 H new ATOM 0 HD23 LEU A 31 6.176 -3.948 7.300 1.00 0.00 H new