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 165:sc= 0 USER MOD Single : A 11 ASN : amide:sc= -0.202 X(o=-0.2,f=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.0923 USER MOD Single : A 16 GLN : amide:sc= 0 X(o=0,f=-0.068) USER MOD Single : A 17 MET CE :methyl -159:sc= -0.714 (180deg=-1.93!) USER MOD Single : A 18 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 19 GLN : amide:sc= -1.37 K(o=-1.4,f=-8.8!) USER MOD Single : A 20 TYR OH : rot 180:sc= -0.19 USER MOD Single : A 22 HIS : no HD1:sc= -0.559 K(o=-0.56,f=-0.032) USER MOD Single : A 23 GLN : amide:sc= 0 X(o=0,f=-0.12) 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) USER MOD Single : A 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 90 N TYR A 7 -5.078 3.068 2.613 1.00 0.00 N ATOM 91 CA TYR A 7 -5.890 2.778 1.436 1.00 0.00 C ATOM 92 C TYR A 7 -6.239 4.063 0.688 1.00 0.00 C ATOM 93 O TYR A 7 -6.561 5.079 1.304 1.00 0.00 O ATOM 94 CB TYR A 7 -7.168 2.044 1.841 1.00 0.00 C ATOM 95 CG TYR A 7 -7.923 1.452 0.672 1.00 0.00 C ATOM 96 CD1 TYR A 7 -7.477 0.296 0.046 1.00 0.00 C ATOM 97 CD2 TYR A 7 -9.081 2.051 0.196 1.00 0.00 C ATOM 98 CE1 TYR A 7 -8.165 -0.248 -1.022 1.00 0.00 C ATOM 99 CE2 TYR A 7 -9.776 1.514 -0.871 1.00 0.00 C ATOM 100 CZ TYR A 7 -9.314 0.365 -1.477 1.00 0.00 C ATOM 101 OH TYR A 7 -10.002 -0.173 -2.540 1.00 0.00 O ATOM 0 HA TYR A 7 -5.309 2.138 0.771 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -6.913 1.247 2.539 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -7.822 2.736 2.372 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -6.578 -0.186 0.399 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -9.445 2.952 0.667 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -7.805 -1.148 -1.498 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -10.676 1.992 -1.228 1.00 0.00 H new ATOM 0 HH TYR A 7 -10.897 0.224 -2.585 1.00 0.00 H new ATOM 111 N PRO A 8 -6.174 4.038 -0.654 1.00 0.00 N ATOM 112 CA PRO A 8 -6.477 5.205 -1.477 1.00 0.00 C ATOM 113 C PRO A 8 -7.970 5.362 -1.743 1.00 0.00 C ATOM 114 O PRO A 8 -8.537 4.670 -2.588 1.00 0.00 O ATOM 115 CB PRO A 8 -5.727 4.904 -2.772 1.00 0.00 C ATOM 116 CG PRO A 8 -5.747 3.417 -2.884 1.00 0.00 C ATOM 117 CD PRO A 8 -5.791 2.873 -1.476 1.00 0.00 C ATOM 0 HA PRO A 8 -6.184 6.139 -0.997 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -6.212 5.372 -3.629 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -4.706 5.285 -2.736 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -6.614 3.084 -3.454 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -4.863 3.057 -3.410 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -6.515 2.064 -1.383 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -4.824 2.471 -1.173 1.00 0.00 H new ATOM 125 N GLY A 9 -8.603 6.280 -1.016 1.00 0.00 N ATOM 126 CA GLY A 9 -10.024 6.512 -1.190 1.00 0.00 C ATOM 127 C GLY A 9 -10.850 5.279 -0.903 1.00 0.00 C ATOM 128 O GLY A 9 -10.343 4.162 -0.967 1.00 0.00 O ATOM 0 H GLY A 9 -8.156 6.866 -0.311 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -10.341 7.320 -0.530 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -10.213 6.842 -2.211 1.00 0.00 H new ATOM 132 N ASP A 10 -12.132 5.475 -0.607 1.00 0.00 N ATOM 133 CA ASP A 10 -13.026 4.355 -0.335 1.00 0.00 C ATOM 134 C ASP A 10 -12.896 3.311 -1.439 1.00 0.00 C ATOM 135 O ASP A 10 -13.101 2.118 -1.214 1.00 0.00 O ATOM 136 CB ASP A 10 -14.474 4.838 -0.233 1.00 0.00 C ATOM 137 CG ASP A 10 -15.279 4.044 0.776 1.00 0.00 C ATOM 138 OD1 ASP A 10 -14.873 2.906 1.096 1.00 0.00 O ATOM 139 OD2 ASP A 10 -16.315 4.558 1.247 1.00 0.00 O ATOM 0 H ASP A 10 -12.572 6.393 -0.550 1.00 0.00 H new ATOM 0 HA ASP A 10 -12.746 3.905 0.617 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -14.484 5.891 0.047 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -14.949 4.764 -1.211 1.00 0.00 H new ATOM 144 N ASN A 11 -12.536 3.779 -2.631 1.00 0.00 N ATOM 145 CA ASN A 11 -12.352 2.906 -3.778 1.00 0.00 C ATOM 146 C ASN A 11 -11.744 3.679 -4.944 1.00 0.00 C ATOM 147 O ASN A 11 -12.369 3.843 -5.992 1.00 0.00 O ATOM 148 CB ASN A 11 -13.681 2.272 -4.192 1.00 0.00 C ATOM 149 CG ASN A 11 -13.524 0.822 -4.607 1.00 0.00 C ATOM 150 OD1 ASN A 11 -14.235 -0.056 -4.119 1.00 0.00 O ATOM 151 ND2 ASN A 11 -12.589 0.565 -5.514 1.00 0.00 N ATOM 0 H ASN A 11 -12.366 4.766 -2.825 1.00 0.00 H new ATOM 0 HA ASN A 11 -11.665 2.108 -3.495 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -14.385 2.336 -3.362 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -14.110 2.839 -5.018 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -12.437 -0.392 -5.833 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -12.022 1.324 -5.892 1.00 0.00 H new ATOM 158 N ALA A 12 -10.519 4.155 -4.746 1.00 0.00 N ATOM 159 CA ALA A 12 -9.815 4.916 -5.770 1.00 0.00 C ATOM 160 C ALA A 12 -9.620 4.090 -7.036 1.00 0.00 C ATOM 161 O ALA A 12 -9.837 2.878 -7.039 1.00 0.00 O ATOM 162 CB ALA A 12 -8.473 5.394 -5.236 1.00 0.00 C ATOM 0 H ALA A 12 -9.992 4.026 -3.882 1.00 0.00 H new ATOM 0 HA ALA A 12 -10.424 5.783 -6.028 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -7.955 5.962 -6.009 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -8.633 6.030 -4.365 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -7.868 4.534 -4.951 1.00 0.00 H new ATOM 168 N THR A 13 -9.206 4.755 -8.110 1.00 0.00 N ATOM 169 CA THR A 13 -8.978 4.085 -9.385 1.00 0.00 C ATOM 170 C THR A 13 -7.954 2.962 -9.234 1.00 0.00 C ATOM 171 O THR A 13 -7.250 2.886 -8.227 1.00 0.00 O ATOM 172 CB THR A 13 -8.500 5.093 -10.433 1.00 0.00 C ATOM 173 OG1 THR A 13 -7.898 6.215 -9.811 1.00 0.00 O ATOM 174 CG2 THR A 13 -9.612 5.603 -11.323 1.00 0.00 C ATOM 0 H THR A 13 -9.022 5.758 -8.122 1.00 0.00 H new ATOM 0 HA THR A 13 -9.921 3.648 -9.714 1.00 0.00 H new ATOM 0 HB THR A 13 -7.783 4.551 -11.050 1.00 0.00 H new ATOM 0 HG1 THR A 13 -7.597 6.847 -10.497 1.00 0.00 H new ATOM 0 HG21 THR A 13 -9.205 6.313 -12.043 1.00 0.00 H new ATOM 0 HG22 THR A 13 -10.065 4.766 -11.855 1.00 0.00 H new ATOM 0 HG23 THR A 13 -10.368 6.097 -10.713 1.00 0.00 H new ATOM 182 N PRO A 14 -7.856 2.071 -10.236 1.00 0.00 N ATOM 183 CA PRO A 14 -6.912 0.951 -10.207 1.00 0.00 C ATOM 184 C PRO A 14 -5.480 1.410 -9.953 1.00 0.00 C ATOM 185 O PRO A 14 -4.682 0.684 -9.361 1.00 0.00 O ATOM 186 CB PRO A 14 -7.035 0.324 -11.605 1.00 0.00 C ATOM 187 CG PRO A 14 -7.779 1.323 -12.429 1.00 0.00 C ATOM 188 CD PRO A 14 -8.650 2.082 -11.472 1.00 0.00 C ATOM 0 HA PRO A 14 -7.139 0.255 -9.400 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -6.053 0.119 -12.030 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -7.569 -0.625 -11.563 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -7.091 1.992 -12.946 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -8.378 0.829 -13.194 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -8.845 3.097 -11.819 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -9.618 1.600 -11.336 1.00 0.00 H new ATOM 196 N GLU A 15 -5.161 2.618 -10.405 1.00 0.00 N ATOM 197 CA GLU A 15 -3.823 3.174 -10.229 1.00 0.00 C ATOM 198 C GLU A 15 -3.513 3.420 -8.754 1.00 0.00 C ATOM 199 O GLU A 15 -2.557 2.866 -8.211 1.00 0.00 O ATOM 200 CB GLU A 15 -3.685 4.479 -11.014 1.00 0.00 C ATOM 201 CG GLU A 15 -3.202 4.283 -12.442 1.00 0.00 C ATOM 202 CD GLU A 15 -1.696 4.410 -12.571 1.00 0.00 C ATOM 203 OE1 GLU A 15 -1.073 5.018 -11.675 1.00 0.00 O ATOM 204 OE2 GLU A 15 -1.141 3.902 -13.568 1.00 0.00 O ATOM 0 H GLU A 15 -5.811 3.232 -10.896 1.00 0.00 H new ATOM 0 HA GLU A 15 -3.107 2.446 -10.610 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -4.650 4.986 -11.032 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -2.990 5.136 -10.491 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -3.511 3.299 -12.794 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -3.682 5.018 -13.088 1.00 0.00 H new ATOM 211 N GLN A 16 -4.321 4.261 -8.115 1.00 0.00 N ATOM 212 CA GLN A 16 -4.129 4.590 -6.704 1.00 0.00 C ATOM 213 C GLN A 16 -4.011 3.331 -5.847 1.00 0.00 C ATOM 214 O GLN A 16 -3.177 3.259 -4.942 1.00 0.00 O ATOM 215 CB GLN A 16 -5.285 5.456 -6.200 1.00 0.00 C ATOM 216 CG GLN A 16 -5.454 6.754 -6.972 1.00 0.00 C ATOM 217 CD GLN A 16 -5.011 7.967 -6.177 1.00 0.00 C ATOM 218 OE1 GLN A 16 -3.991 7.935 -5.490 1.00 0.00 O ATOM 219 NE2 GLN A 16 -5.779 9.047 -6.268 1.00 0.00 N ATOM 0 H GLN A 16 -5.116 4.728 -8.551 1.00 0.00 H new ATOM 0 HA GLN A 16 -3.196 5.147 -6.618 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -6.210 4.883 -6.261 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -5.122 5.688 -5.147 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -4.879 6.700 -7.896 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -6.500 6.871 -7.254 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -6.617 9.030 -6.850 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -5.531 9.894 -5.756 1.00 0.00 H new ATOM 228 N MET A 17 -4.849 2.342 -6.133 1.00 0.00 N ATOM 229 CA MET A 17 -4.828 1.094 -5.382 1.00 0.00 C ATOM 230 C MET A 17 -3.573 0.292 -5.704 1.00 0.00 C ATOM 231 O MET A 17 -3.034 -0.407 -4.848 1.00 0.00 O ATOM 232 CB MET A 17 -6.075 0.263 -5.682 1.00 0.00 C ATOM 233 CG MET A 17 -6.104 -0.324 -7.084 1.00 0.00 C ATOM 234 SD MET A 17 -7.429 -1.529 -7.307 1.00 0.00 S ATOM 235 CE MET A 17 -7.283 -2.482 -5.797 1.00 0.00 C ATOM 0 H MET A 17 -5.548 2.380 -6.875 1.00 0.00 H new ATOM 0 HA MET A 17 -4.820 1.339 -4.320 1.00 0.00 H new ATOM 0 HB2 MET A 17 -6.141 -0.549 -4.958 1.00 0.00 H new ATOM 0 HB3 MET A 17 -6.957 0.887 -5.542 1.00 0.00 H new ATOM 0 HG2 MET A 17 -6.225 0.481 -7.808 1.00 0.00 H new ATOM 0 HG3 MET A 17 -5.146 -0.800 -7.294 1.00 0.00 H new ATOM 0 HE1 MET A 17 -7.750 -3.457 -5.936 1.00 0.00 H new ATOM 0 HE2 MET A 17 -6.229 -2.616 -5.552 1.00 0.00 H new ATOM 0 HE3 MET A 17 -7.780 -1.954 -4.984 1.00 0.00 H new ATOM 245 N HIS A 18 -3.111 0.403 -6.944 1.00 0.00 N ATOM 246 CA HIS A 18 -1.917 -0.309 -7.376 1.00 0.00 C ATOM 247 C HIS A 18 -0.693 0.191 -6.617 1.00 0.00 C ATOM 248 O HIS A 18 0.026 -0.592 -5.996 1.00 0.00 O ATOM 249 CB HIS A 18 -1.711 -0.134 -8.879 1.00 0.00 C ATOM 250 CG HIS A 18 -0.941 -1.251 -9.510 1.00 0.00 C ATOM 251 ND1 HIS A 18 0.306 -1.082 -10.074 1.00 0.00 N ATOM 252 CD2 HIS A 18 -1.249 -2.560 -9.665 1.00 0.00 C ATOM 253 CE1 HIS A 18 0.732 -2.239 -10.549 1.00 0.00 C ATOM 254 NE2 HIS A 18 -0.193 -3.152 -10.313 1.00 0.00 N ATOM 0 H HIS A 18 -3.545 0.978 -7.666 1.00 0.00 H new ATOM 0 HA HIS A 18 -2.051 -1.369 -7.160 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -2.684 -0.054 -9.364 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -1.187 0.805 -9.059 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -2.156 -3.048 -9.340 1.00 0.00 H new ATOM 0 HE1 HIS A 18 1.676 -2.409 -11.046 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -0.133 -4.137 -10.570 1.00 0.00 H new ATOM 263 N GLN A 19 -0.464 1.501 -6.666 1.00 0.00 N ATOM 264 CA GLN A 19 0.673 2.098 -5.974 1.00 0.00 C ATOM 265 C GLN A 19 0.612 1.795 -4.480 1.00 0.00 C ATOM 266 O GLN A 19 1.594 1.340 -3.891 1.00 0.00 O ATOM 267 CB GLN A 19 0.719 3.611 -6.206 1.00 0.00 C ATOM 268 CG GLN A 19 -0.623 4.302 -6.035 1.00 0.00 C ATOM 269 CD GLN A 19 -0.711 5.099 -4.748 1.00 0.00 C ATOM 270 OE1 GLN A 19 -1.074 4.568 -3.699 1.00 0.00 O ATOM 271 NE2 GLN A 19 -0.376 6.382 -4.823 1.00 0.00 N ATOM 0 H GLN A 19 -1.047 2.165 -7.175 1.00 0.00 H new ATOM 0 HA GLN A 19 1.584 1.659 -6.382 1.00 0.00 H new ATOM 0 HB2 GLN A 19 1.435 4.053 -5.513 1.00 0.00 H new ATOM 0 HB3 GLN A 19 1.090 3.803 -7.213 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -0.795 4.967 -6.882 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -1.416 3.555 -6.050 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -0.081 6.781 -5.714 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -0.414 6.969 -3.989 1.00 0.00 H new ATOM 280 N TYR A 20 -0.548 2.034 -3.868 1.00 0.00 N ATOM 281 CA TYR A 20 -0.713 1.766 -2.445 1.00 0.00 C ATOM 282 C TYR A 20 -0.505 0.282 -2.157 1.00 0.00 C ATOM 283 O TYR A 20 0.383 -0.094 -1.393 1.00 0.00 O ATOM 284 CB TYR A 20 -2.103 2.202 -1.972 1.00 0.00 C ATOM 285 CG TYR A 20 -2.521 1.573 -0.660 1.00 0.00 C ATOM 286 CD1 TYR A 20 -1.886 1.912 0.528 1.00 0.00 C ATOM 287 CD2 TYR A 20 -3.542 0.633 -0.614 1.00 0.00 C ATOM 288 CE1 TYR A 20 -2.259 1.333 1.726 1.00 0.00 C ATOM 289 CE2 TYR A 20 -3.921 0.052 0.579 1.00 0.00 C ATOM 290 CZ TYR A 20 -3.278 0.405 1.746 1.00 0.00 C ATOM 291 OH TYR A 20 -3.653 -0.175 2.937 1.00 0.00 O ATOM 0 H TYR A 20 -1.376 2.408 -4.331 1.00 0.00 H new ATOM 0 HA TYR A 20 0.036 2.340 -1.900 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -2.118 3.287 -1.866 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -2.835 1.946 -2.738 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -1.088 2.640 0.515 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -4.047 0.352 -1.526 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -1.755 1.606 2.641 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -4.718 -0.676 0.598 1.00 0.00 H new ATOM 0 HH TYR A 20 -4.386 -0.806 2.777 1.00 0.00 H new ATOM 301 N ALA A 21 -1.333 -0.556 -2.774 1.00 0.00 N ATOM 302 CA ALA A 21 -1.247 -2.001 -2.588 1.00 0.00 C ATOM 303 C ALA A 21 0.178 -2.501 -2.801 1.00 0.00 C ATOM 304 O ALA A 21 0.599 -3.483 -2.190 1.00 0.00 O ATOM 305 CB ALA A 21 -2.207 -2.711 -3.531 1.00 0.00 C ATOM 0 H ALA A 21 -2.073 -0.258 -3.409 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.530 -2.228 -1.560 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.133 -3.788 -3.382 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -3.227 -2.385 -3.325 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.950 -2.469 -4.562 1.00 0.00 H new ATOM 311 N HIS A 22 0.920 -1.812 -3.663 1.00 0.00 N ATOM 312 CA HIS A 22 2.300 -2.182 -3.943 1.00 0.00 C ATOM 313 C HIS A 22 3.163 -1.956 -2.706 1.00 0.00 C ATOM 314 O HIS A 22 3.818 -2.877 -2.216 1.00 0.00 O ATOM 315 CB HIS A 22 2.834 -1.370 -5.129 1.00 0.00 C ATOM 316 CG HIS A 22 4.320 -1.447 -5.299 1.00 0.00 C ATOM 317 ND1 HIS A 22 4.933 -2.261 -6.229 1.00 0.00 N ATOM 318 CD2 HIS A 22 5.317 -0.803 -4.650 1.00 0.00 C ATOM 319 CE1 HIS A 22 6.243 -2.114 -6.143 1.00 0.00 C ATOM 320 NE2 HIS A 22 6.502 -1.234 -5.193 1.00 0.00 N ATOM 0 H HIS A 22 0.588 -0.996 -4.178 1.00 0.00 H new ATOM 0 HA HIS A 22 2.338 -3.240 -4.204 1.00 0.00 H new ATOM 0 HB2 HIS A 22 2.355 -1.722 -6.043 1.00 0.00 H new ATOM 0 HB3 HIS A 22 2.547 -0.326 -5.001 1.00 0.00 H new ATOM 0 HD2 HIS A 22 5.202 -0.083 -3.853 1.00 0.00 H new ATOM 0 HE1 HIS A 22 6.977 -2.626 -6.747 1.00 0.00 H new ATOM 0 HE2 HIS A 22 7.432 -0.925 -4.909 1.00 0.00 H new ATOM 329 N GLN A 23 3.147 -0.728 -2.197 1.00 0.00 N ATOM 330 CA GLN A 23 3.918 -0.389 -1.008 1.00 0.00 C ATOM 331 C GLN A 23 3.424 -1.194 0.189 1.00 0.00 C ATOM 332 O GLN A 23 4.207 -1.592 1.052 1.00 0.00 O ATOM 333 CB GLN A 23 3.814 1.109 -0.715 1.00 0.00 C ATOM 334 CG GLN A 23 4.952 1.924 -1.308 1.00 0.00 C ATOM 335 CD GLN A 23 4.511 3.306 -1.750 1.00 0.00 C ATOM 336 OE1 GLN A 23 3.688 3.947 -1.095 1.00 0.00 O ATOM 337 NE2 GLN A 23 5.057 3.772 -2.867 1.00 0.00 N ATOM 0 H GLN A 23 2.610 0.046 -2.588 1.00 0.00 H new ATOM 0 HA GLN A 23 4.964 -0.637 -1.190 1.00 0.00 H new ATOM 0 HB2 GLN A 23 2.868 1.483 -1.106 1.00 0.00 H new ATOM 0 HB3 GLN A 23 3.794 1.259 0.364 1.00 0.00 H new ATOM 0 HG2 GLN A 23 5.748 2.020 -0.570 1.00 0.00 H new ATOM 0 HG3 GLN A 23 5.370 1.390 -2.161 1.00 0.00 H new ATOM 0 HE21 GLN A 23 5.735 3.206 -3.378 1.00 0.00 H new ATOM 0 HE22 GLN A 23 4.799 4.696 -3.214 1.00 0.00 H new ATOM 346 N LEU A 24 2.117 -1.436 0.227 1.00 0.00 N ATOM 347 CA LEU A 24 1.508 -2.201 1.308 1.00 0.00 C ATOM 348 C LEU A 24 2.059 -3.622 1.332 1.00 0.00 C ATOM 349 O LEU A 24 2.360 -4.165 2.395 1.00 0.00 O ATOM 350 CB LEU A 24 -0.014 -2.229 1.144 1.00 0.00 C ATOM 351 CG LEU A 24 -0.803 -2.492 2.429 1.00 0.00 C ATOM 352 CD1 LEU A 24 -0.634 -1.342 3.408 1.00 0.00 C ATOM 353 CD2 LEU A 24 -2.274 -2.713 2.112 1.00 0.00 C ATOM 0 H LEU A 24 1.458 -1.112 -0.481 1.00 0.00 H new ATOM 0 HA LEU A 24 1.752 -1.718 2.254 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -0.336 -1.275 0.728 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -0.271 -2.998 0.415 1.00 0.00 H new ATOM 0 HG LEU A 24 -0.410 -3.396 2.895 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -1.203 -1.549 4.314 1.00 0.00 H new ATOM 0 HD12 LEU A 24 0.421 -1.230 3.659 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -0.998 -0.421 2.954 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -2.821 -2.899 3.036 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -2.678 -1.827 1.623 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -2.378 -3.572 1.450 1.00 0.00 H new ATOM 365 N ARG A 25 2.199 -4.217 0.150 1.00 0.00 N ATOM 366 CA ARG A 25 2.727 -5.571 0.038 1.00 0.00 C ATOM 367 C ARG A 25 4.172 -5.614 0.518 1.00 0.00 C ATOM 368 O ARG A 25 4.525 -6.401 1.398 1.00 0.00 O ATOM 369 CB ARG A 25 2.641 -6.060 -1.410 1.00 0.00 C ATOM 370 CG ARG A 25 1.373 -6.844 -1.714 1.00 0.00 C ATOM 371 CD ARG A 25 1.673 -8.123 -2.481 1.00 0.00 C ATOM 372 NE ARG A 25 2.370 -7.859 -3.739 1.00 0.00 N ATOM 373 CZ ARG A 25 3.687 -7.983 -3.907 1.00 0.00 C ATOM 374 NH1 ARG A 25 4.465 -8.361 -2.899 1.00 0.00 N ATOM 375 NH2 ARG A 25 4.228 -7.727 -5.090 1.00 0.00 N ATOM 0 H ARG A 25 1.955 -3.783 -0.740 1.00 0.00 H new ATOM 0 HA ARG A 25 2.126 -6.229 0.666 1.00 0.00 H new ATOM 0 HB2 ARG A 25 2.696 -5.201 -2.079 1.00 0.00 H new ATOM 0 HB3 ARG A 25 3.506 -6.687 -1.625 1.00 0.00 H new ATOM 0 HG2 ARG A 25 0.865 -7.089 -0.782 1.00 0.00 H new ATOM 0 HG3 ARG A 25 0.691 -6.223 -2.295 1.00 0.00 H new ATOM 0 HD2 ARG A 25 2.281 -8.783 -1.862 1.00 0.00 H new ATOM 0 HD3 ARG A 25 0.741 -8.649 -2.687 1.00 0.00 H new ATOM 0 HE ARG A 25 1.813 -7.561 -4.540 1.00 0.00 H new ATOM 0 HH11 ARG A 25 4.056 -8.560 -1.986 1.00 0.00 H new ATOM 0 HH12 ARG A 25 5.471 -8.453 -3.038 1.00 0.00 H new ATOM 0 HH21 ARG A 25 3.637 -7.436 -5.869 1.00 0.00 H new ATOM 0 HH22 ARG A 25 5.235 -7.821 -5.221 1.00 0.00 H new ATOM 389 N ARG A 26 5.005 -4.751 -0.057 1.00 0.00 N ATOM 390 CA ARG A 26 6.411 -4.681 0.321 1.00 0.00 C ATOM 391 C ARG A 26 6.546 -4.457 1.824 1.00 0.00 C ATOM 392 O ARG A 26 7.508 -4.905 2.447 1.00 0.00 O ATOM 393 CB ARG A 26 7.112 -3.555 -0.442 1.00 0.00 C ATOM 394 CG ARG A 26 8.537 -3.892 -0.852 1.00 0.00 C ATOM 395 CD ARG A 26 8.577 -4.621 -2.186 1.00 0.00 C ATOM 396 NE ARG A 26 9.220 -3.822 -3.227 1.00 0.00 N ATOM 397 CZ ARG A 26 10.535 -3.625 -3.304 1.00 0.00 C ATOM 398 NH1 ARG A 26 11.347 -4.164 -2.404 1.00 0.00 N ATOM 399 NH2 ARG A 26 11.038 -2.887 -4.285 1.00 0.00 N ATOM 0 H ARG A 26 4.730 -4.092 -0.785 1.00 0.00 H new ATOM 0 HA ARG A 26 6.885 -5.628 0.063 1.00 0.00 H new ATOM 0 HB2 ARG A 26 6.533 -3.317 -1.334 1.00 0.00 H new ATOM 0 HB3 ARG A 26 7.124 -2.659 0.179 1.00 0.00 H new ATOM 0 HG2 ARG A 26 9.123 -2.976 -0.920 1.00 0.00 H new ATOM 0 HG3 ARG A 26 9.001 -4.511 -0.084 1.00 0.00 H new ATOM 0 HD2 ARG A 26 9.113 -5.563 -2.069 1.00 0.00 H new ATOM 0 HD3 ARG A 26 7.561 -4.869 -2.494 1.00 0.00 H new ATOM 0 HE ARG A 26 8.627 -3.390 -3.936 1.00 0.00 H new ATOM 0 HH11 ARG A 26 10.965 -4.733 -1.648 1.00 0.00 H new ATOM 0 HH12 ARG A 26 12.353 -4.010 -2.468 1.00 0.00 H new ATOM 0 HH21 ARG A 26 10.418 -2.471 -4.980 1.00 0.00 H new ATOM 0 HH22 ARG A 26 12.045 -2.736 -4.345 1.00 0.00 H new ATOM 413 N TYR A 27 5.567 -3.763 2.397 1.00 0.00 N ATOM 414 CA TYR A 27 5.563 -3.479 3.827 1.00 0.00 C ATOM 415 C TYR A 27 5.396 -4.765 4.630 1.00 0.00 C ATOM 416 O TYR A 27 6.226 -5.089 5.479 1.00 0.00 O ATOM 417 CB TYR A 27 4.437 -2.498 4.165 1.00 0.00 C ATOM 418 CG TYR A 27 4.276 -2.237 5.647 1.00 0.00 C ATOM 419 CD1 TYR A 27 3.675 -3.176 6.475 1.00 0.00 C ATOM 420 CD2 TYR A 27 4.724 -1.052 6.215 1.00 0.00 C ATOM 421 CE1 TYR A 27 3.524 -2.941 7.828 1.00 0.00 C ATOM 422 CE2 TYR A 27 4.577 -0.809 7.567 1.00 0.00 C ATOM 423 CZ TYR A 27 3.976 -1.756 8.369 1.00 0.00 C ATOM 424 OH TYR A 27 3.827 -1.518 9.716 1.00 0.00 O ATOM 0 H TYR A 27 4.765 -3.387 1.891 1.00 0.00 H new ATOM 0 HA TYR A 27 6.519 -3.028 4.092 1.00 0.00 H new ATOM 0 HB2 TYR A 27 4.628 -1.552 3.658 1.00 0.00 H new ATOM 0 HB3 TYR A 27 3.498 -2.887 3.770 1.00 0.00 H new ATOM 0 HD1 TYR A 27 3.320 -4.105 6.054 1.00 0.00 H new ATOM 0 HD2 TYR A 27 5.195 -0.308 5.590 1.00 0.00 H new ATOM 0 HE1 TYR A 27 3.054 -3.681 8.459 1.00 0.00 H new ATOM 0 HE2 TYR A 27 4.931 0.118 7.994 1.00 0.00 H new ATOM 0 HH TYR A 27 4.199 -0.638 9.936 1.00 0.00 H new ATOM 434 N ILE A 28 4.317 -5.494 4.355 1.00 0.00 N ATOM 435 CA ILE A 28 4.044 -6.745 5.054 1.00 0.00 C ATOM 436 C ILE A 28 5.254 -7.674 4.996 1.00 0.00 C ATOM 437 O ILE A 28 5.603 -8.321 5.983 1.00 0.00 O ATOM 438 CB ILE A 28 2.798 -7.455 4.469 1.00 0.00 C ATOM 439 CG1 ILE A 28 1.990 -8.111 5.590 1.00 0.00 C ATOM 440 CG2 ILE A 28 3.183 -8.486 3.414 1.00 0.00 C ATOM 441 CD1 ILE A 28 0.940 -7.201 6.188 1.00 0.00 C ATOM 0 H ILE A 28 3.620 -5.240 3.655 1.00 0.00 H new ATOM 0 HA ILE A 28 3.840 -6.501 6.097 1.00 0.00 H new ATOM 0 HB ILE A 28 2.181 -6.701 3.981 1.00 0.00 H new ATOM 0 HG12 ILE A 28 1.505 -9.006 5.202 1.00 0.00 H new ATOM 0 HG13 ILE A 28 2.671 -8.434 6.377 1.00 0.00 H new ATOM 0 HG21 ILE A 28 2.283 -8.963 3.026 1.00 0.00 H new ATOM 0 HG22 ILE A 28 3.712 -7.992 2.599 1.00 0.00 H new ATOM 0 HG23 ILE A 28 3.830 -9.240 3.862 1.00 0.00 H new ATOM 0 HD11 ILE A 28 0.405 -7.731 6.976 1.00 0.00 H new ATOM 0 HD12 ILE A 28 1.421 -6.317 6.607 1.00 0.00 H new ATOM 0 HD13 ILE A 28 0.236 -6.899 5.413 1.00 0.00 H new ATOM 453 N ASN A 29 5.891 -7.724 3.832 1.00 0.00 N ATOM 454 CA ASN A 29 7.067 -8.563 3.641 1.00 0.00 C ATOM 455 C ASN A 29 8.297 -7.927 4.285 1.00 0.00 C ATOM 456 O ASN A 29 9.243 -8.620 4.657 1.00 0.00 O ATOM 457 CB ASN A 29 7.320 -8.793 2.150 1.00 0.00 C ATOM 458 CG ASN A 29 8.029 -10.105 1.879 1.00 0.00 C ATOM 459 OD1 ASN A 29 7.407 -11.167 1.858 1.00 0.00 O ATOM 460 ND2 ASN A 29 9.338 -10.038 1.669 1.00 0.00 N ATOM 0 H ASN A 29 5.613 -7.193 3.007 1.00 0.00 H new ATOM 0 HA ASN A 29 6.880 -9.523 4.122 1.00 0.00 H new ATOM 0 HB2 ASN A 29 6.369 -8.780 1.617 1.00 0.00 H new ATOM 0 HB3 ASN A 29 7.918 -7.972 1.755 1.00 0.00 H new ATOM 0 HD21 ASN A 29 9.869 -10.889 1.481 1.00 0.00 H new ATOM 0 HD22 ASN A 29 9.813 -9.136 1.696 1.00 0.00 H new ATOM 467 N MET A 30 8.275 -6.603 4.414 1.00 0.00 N ATOM 468 CA MET A 30 9.387 -5.872 5.012 1.00 0.00 C ATOM 469 C MET A 30 9.454 -6.115 6.517 1.00 0.00 C ATOM 470 O MET A 30 10.468 -6.583 7.034 1.00 0.00 O ATOM 471 CB MET A 30 9.247 -4.373 4.731 1.00 0.00 C ATOM 472 CG MET A 30 10.364 -3.530 5.325 1.00 0.00 C ATOM 473 SD MET A 30 9.847 -1.838 5.670 1.00 0.00 S ATOM 474 CE MET A 30 10.199 -1.050 4.101 1.00 0.00 C ATOM 0 H MET A 30 7.498 -6.015 4.112 1.00 0.00 H new ATOM 0 HA MET A 30 10.311 -6.236 4.563 1.00 0.00 H new ATOM 0 HB2 MET A 30 9.220 -4.216 3.653 1.00 0.00 H new ATOM 0 HB3 MET A 30 8.293 -4.026 5.127 1.00 0.00 H new ATOM 0 HG2 MET A 30 10.714 -3.994 6.247 1.00 0.00 H new ATOM 0 HG3 MET A 30 11.208 -3.515 4.636 1.00 0.00 H new ATOM 0 HE1 MET A 30 9.932 0.005 4.156 1.00 0.00 H new ATOM 0 HE2 MET A 30 11.262 -1.144 3.877 1.00 0.00 H new ATOM 0 HE3 MET A 30 9.618 -1.531 3.314 1.00 0.00 H new ATOM 484 N LEU A 31 8.369 -5.792 7.215 1.00 0.00 N ATOM 485 CA LEU A 31 8.309 -5.975 8.661 1.00 0.00 C ATOM 486 C LEU A 31 8.578 -7.429 9.042 1.00 0.00 C ATOM 487 O LEU A 31 8.887 -7.682 10.225 1.00 0.00 O ATOM 488 CB LEU A 31 6.947 -5.528 9.199 1.00 0.00 C ATOM 489 CG LEU A 31 5.822 -6.545 9.016 1.00 0.00 C ATOM 490 CD1 LEU A 31 5.444 -7.175 10.348 1.00 0.00 C ATOM 491 CD2 LEU A 31 4.608 -5.896 8.366 1.00 0.00 C ATOM 492 OXT LEU A 31 8.476 -8.301 8.153 1.00 0.00 O ATOM 0 H LEU A 31 7.521 -5.403 6.803 1.00 0.00 H new ATOM 0 HA LEU A 31 9.086 -5.357 9.112 1.00 0.00 H new ATOM 0 HB2 LEU A 31 7.047 -5.305 10.261 1.00 0.00 H new ATOM 0 HB3 LEU A 31 6.663 -4.600 8.703 1.00 0.00 H new ATOM 0 HG LEU A 31 6.182 -7.333 8.355 1.00 0.00 H new ATOM 0 HD11 LEU A 31 4.641 -7.896 10.195 1.00 0.00 H new ATOM 0 HD12 LEU A 31 6.312 -7.682 10.770 1.00 0.00 H new ATOM 0 HD13 LEU A 31 5.108 -6.399 11.035 1.00 0.00 H new ATOM 0 HD21 LEU A 31 3.819 -6.639 8.245 1.00 0.00 H new ATOM 0 HD22 LEU A 31 4.248 -5.084 8.997 1.00 0.00 H new ATOM 0 HD23 LEU A 31 4.886 -5.500 7.389 1.00 0.00 H new