USER MOD reduce.3.24.130724 H: found=0, std=0, add=201, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 202 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 26 ASN : amide:sc= -4.17! C(o=-5.2!,f=-9.3!) USER MOD Set 1.2: A 29 THR OG1 : rot 180:sc= -1.08 USER MOD Set 2.1: A 17 THR OG1 : rot 170:sc= -0.0115 USER MOD Set 2.2: A 21 LYS NZ :NH3+ -144:sc= -0.114 (180deg=-0.436) USER MOD Single : A 15 ASN : amide:sc= -1.64 X(o=-1.6,f=-2.1) USER MOD Single : A 16 LYS NZ :NH3+ -168:sc= -1.87 (180deg=-2.26) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 TYR OH : rot 15:sc= -0.253 USER MOD Single : A 32 SER OG : rot 38:sc= 0.103 USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 110 N ILE A 11 5.851 -0.713 -1.718 1.00 0.00 N ATOM 111 CA ILE A 11 6.455 -0.500 -0.408 1.00 0.00 C ATOM 112 C ILE A 11 5.718 0.587 0.367 1.00 0.00 C ATOM 113 O ILE A 11 6.139 0.981 1.455 1.00 0.00 O ATOM 114 CB ILE A 11 7.941 -0.110 -0.530 1.00 0.00 C ATOM 115 CG1 ILE A 11 8.651 -1.028 -1.527 1.00 0.00 C ATOM 116 CG2 ILE A 11 8.618 -0.173 0.831 1.00 0.00 C ATOM 117 CD1 ILE A 11 9.799 -0.360 -2.251 1.00 0.00 C ATOM 0 HA ILE A 11 6.378 -1.444 0.132 1.00 0.00 H new ATOM 0 HB ILE A 11 8.004 0.914 -0.899 1.00 0.00 H new ATOM 0 HG12 ILE A 11 9.026 -1.904 -0.998 1.00 0.00 H new ATOM 0 HG13 ILE A 11 7.927 -1.384 -2.260 1.00 0.00 H new ATOM 0 HG21 ILE A 11 9.667 0.105 0.729 1.00 0.00 H new ATOM 0 HG22 ILE A 11 8.125 0.517 1.515 1.00 0.00 H new ATOM 0 HG23 ILE A 11 8.548 -1.187 1.226 1.00 0.00 H new ATOM 0 HD11 ILE A 11 10.256 -1.069 -2.941 1.00 0.00 H new ATOM 0 HD12 ILE A 11 9.427 0.500 -2.808 1.00 0.00 H new ATOM 0 HD13 ILE A 11 10.543 -0.029 -1.526 1.00 0.00 H new ATOM 129 N TRP A 12 4.616 1.064 -0.199 1.00 0.00 N ATOM 130 CA TRP A 12 3.817 2.104 0.441 1.00 0.00 C ATOM 131 C TRP A 12 2.922 1.514 1.524 1.00 0.00 C ATOM 132 O TRP A 12 2.688 0.306 1.561 1.00 0.00 O ATOM 133 CB TRP A 12 2.968 2.836 -0.599 1.00 0.00 C ATOM 134 CG TRP A 12 3.780 3.639 -1.570 1.00 0.00 C ATOM 135 CD1 TRP A 12 4.583 3.156 -2.562 1.00 0.00 C ATOM 136 CD2 TRP A 12 3.866 5.067 -1.640 1.00 0.00 C ATOM 137 NE1 TRP A 12 5.165 4.196 -3.246 1.00 0.00 N ATOM 138 CE2 TRP A 12 4.741 5.379 -2.699 1.00 0.00 C ATOM 139 CE3 TRP A 12 3.288 6.110 -0.913 1.00 0.00 C ATOM 140 CZ2 TRP A 12 5.050 6.692 -3.046 1.00 0.00 C ATOM 141 CZ3 TRP A 12 3.597 7.412 -1.258 1.00 0.00 C ATOM 142 CH2 TRP A 12 4.471 7.694 -2.317 1.00 0.00 C ATOM 0 H TRP A 12 4.255 0.748 -1.099 1.00 0.00 H new ATOM 0 HA TRP A 12 4.498 2.815 0.908 1.00 0.00 H new ATOM 0 HB2 TRP A 12 2.373 2.108 -1.149 1.00 0.00 H new ATOM 0 HB3 TRP A 12 2.269 3.497 -0.087 1.00 0.00 H new ATOM 0 HD1 TRP A 12 4.738 2.109 -2.778 1.00 0.00 H new ATOM 0 HE1 TRP A 12 5.808 4.103 -4.033 1.00 0.00 H new ATOM 0 HE3 TRP A 12 2.612 5.903 -0.096 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 5.723 6.911 -3.862 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 3.157 8.227 -0.702 1.00 0.00 H new ATOM 0 HH2 TRP A 12 4.691 8.722 -2.562 1.00 0.00 H new ATOM 153 N VAL A 13 2.420 2.374 2.405 1.00 0.00 N ATOM 154 CA VAL A 13 1.548 1.937 3.489 1.00 0.00 C ATOM 155 C VAL A 13 0.126 2.448 3.289 1.00 0.00 C ATOM 156 O VAL A 13 -0.083 3.539 2.758 1.00 0.00 O ATOM 157 CB VAL A 13 2.068 2.419 4.857 1.00 0.00 C ATOM 158 CG1 VAL A 13 1.279 1.773 5.986 1.00 0.00 C ATOM 159 CG2 VAL A 13 3.553 2.123 4.996 1.00 0.00 C ATOM 0 H VAL A 13 2.602 3.377 2.389 1.00 0.00 H new ATOM 0 HA VAL A 13 1.545 0.847 3.474 1.00 0.00 H new ATOM 0 HB VAL A 13 1.928 3.498 4.920 1.00 0.00 H new ATOM 0 HG11 VAL A 13 1.660 2.125 6.944 1.00 0.00 H new ATOM 0 HG12 VAL A 13 0.226 2.041 5.894 1.00 0.00 H new ATOM 0 HG13 VAL A 13 1.384 0.690 5.930 1.00 0.00 H new ATOM 0 HG21 VAL A 13 3.904 2.470 5.968 1.00 0.00 H new ATOM 0 HG22 VAL A 13 3.719 1.049 4.912 1.00 0.00 H new ATOM 0 HG23 VAL A 13 4.102 2.638 4.207 1.00 0.00 H new ATOM 169 N GLU A 14 -0.849 1.654 3.720 1.00 0.00 N ATOM 170 CA GLU A 14 -2.252 2.027 3.587 1.00 0.00 C ATOM 171 C GLU A 14 -2.714 2.843 4.791 1.00 0.00 C ATOM 172 O GLU A 14 -2.597 2.402 5.934 1.00 0.00 O ATOM 173 CB GLU A 14 -3.124 0.777 3.440 1.00 0.00 C ATOM 174 CG GLU A 14 -4.514 1.065 2.898 1.00 0.00 C ATOM 175 CD GLU A 14 -5.167 -0.161 2.289 1.00 0.00 C ATOM 176 OE1 GLU A 14 -4.635 -0.682 1.287 1.00 0.00 O ATOM 177 OE2 GLU A 14 -6.212 -0.599 2.816 1.00 0.00 O ATOM 0 H GLU A 14 -0.693 0.749 4.164 1.00 0.00 H new ATOM 0 HA GLU A 14 -2.355 2.641 2.692 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -2.624 0.071 2.777 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -3.215 0.292 4.412 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -5.143 1.445 3.703 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -4.451 1.851 2.145 1.00 0.00 H new ATOM 184 N ASN A 15 -3.240 4.034 4.524 1.00 0.00 N ATOM 185 CA ASN A 15 -3.719 4.913 5.585 1.00 0.00 C ATOM 186 C ASN A 15 -4.933 5.713 5.122 1.00 0.00 C ATOM 187 O ASN A 15 -5.288 5.695 3.944 1.00 0.00 O ATOM 188 CB ASN A 15 -2.605 5.864 6.029 1.00 0.00 C ATOM 189 CG ASN A 15 -1.278 5.156 6.214 1.00 0.00 C ATOM 190 OD1 ASN A 15 -1.158 4.241 7.030 1.00 0.00 O ATOM 191 ND2 ASN A 15 -0.272 5.576 5.455 1.00 0.00 N ATOM 0 H ASN A 15 -3.345 4.413 3.583 1.00 0.00 H new ATOM 0 HA ASN A 15 -4.017 4.293 6.431 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -2.491 6.656 5.289 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -2.892 6.342 6.965 1.00 0.00 H new ATOM 0 HD21 ASN A 15 0.645 5.137 5.535 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -0.417 6.338 4.792 1.00 0.00 H new ATOM 198 N LYS A 16 -5.564 6.414 6.058 1.00 0.00 N ATOM 199 CA LYS A 16 -6.736 7.222 5.748 1.00 0.00 C ATOM 200 C LYS A 16 -6.642 8.594 6.408 1.00 0.00 C ATOM 201 O LYS A 16 -6.558 8.701 7.632 1.00 0.00 O ATOM 202 CB LYS A 16 -8.010 6.508 6.210 1.00 0.00 C ATOM 203 CG LYS A 16 -9.281 7.294 5.934 1.00 0.00 C ATOM 204 CD LYS A 16 -9.929 6.866 4.629 1.00 0.00 C ATOM 205 CE LYS A 16 -10.893 5.707 4.837 1.00 0.00 C ATOM 206 NZ LYS A 16 -10.230 4.547 5.494 1.00 0.00 N ATOM 0 H LYS A 16 -5.283 6.438 7.038 1.00 0.00 H new ATOM 0 HA LYS A 16 -6.775 7.360 4.668 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -8.075 5.541 5.712 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -7.939 6.312 7.280 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -9.984 7.150 6.755 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -9.050 8.359 5.895 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -10.463 7.710 4.193 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -9.157 6.575 3.917 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -11.734 6.038 5.447 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -11.300 5.396 3.875 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -10.850 3.714 5.436 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -9.331 4.343 5.013 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -10.045 4.772 6.492 1.00 0.00 H new ATOM 220 N THR A 17 -6.659 9.642 5.591 1.00 0.00 N ATOM 221 CA THR A 17 -6.575 11.006 6.096 1.00 0.00 C ATOM 222 C THR A 17 -7.618 11.256 7.179 1.00 0.00 C ATOM 223 O THR A 17 -8.650 10.589 7.247 1.00 0.00 O ATOM 224 CB THR A 17 -6.769 12.036 4.966 1.00 0.00 C ATOM 225 OG1 THR A 17 -8.146 12.084 4.577 1.00 0.00 O ATOM 226 CG2 THR A 17 -5.908 11.685 3.762 1.00 0.00 C ATOM 0 H THR A 17 -6.730 9.572 4.576 1.00 0.00 H new ATOM 0 HA THR A 17 -5.578 11.125 6.520 1.00 0.00 H new ATOM 0 HB THR A 17 -6.464 13.014 5.339 1.00 0.00 H new ATOM 0 HG1 THR A 17 -8.290 12.846 3.979 1.00 0.00 H new ATOM 0 HG21 THR A 17 -6.061 12.425 2.977 1.00 0.00 H new ATOM 0 HG22 THR A 17 -4.858 11.679 4.055 1.00 0.00 H new ATOM 0 HG23 THR A 17 -6.187 10.699 3.390 1.00 0.00 H new ATOM 234 N PRO A 18 -7.344 12.242 8.048 1.00 0.00 N ATOM 235 CA PRO A 18 -8.249 12.603 9.144 1.00 0.00 C ATOM 236 C PRO A 18 -9.529 13.264 8.646 1.00 0.00 C ATOM 237 O PRO A 18 -10.314 13.791 9.434 1.00 0.00 O ATOM 238 CB PRO A 18 -7.424 13.591 9.972 1.00 0.00 C ATOM 239 CG PRO A 18 -6.449 14.173 9.008 1.00 0.00 C ATOM 240 CD PRO A 18 -6.133 13.078 8.026 1.00 0.00 C ATOM 0 HA PRO A 18 -8.581 11.729 9.704 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -8.056 14.363 10.411 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -6.915 13.089 10.795 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -6.871 15.041 8.502 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -5.548 14.510 9.520 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -5.937 13.475 7.030 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -5.249 12.514 8.324 1.00 0.00 H new ATOM 248 N ASP A 19 -9.734 13.233 7.333 1.00 0.00 N ATOM 249 CA ASP A 19 -10.920 13.828 6.730 1.00 0.00 C ATOM 250 C ASP A 19 -11.848 12.750 6.179 1.00 0.00 C ATOM 251 O ASP A 19 -13.063 12.934 6.116 1.00 0.00 O ATOM 252 CB ASP A 19 -10.521 14.795 5.614 1.00 0.00 C ATOM 253 CG ASP A 19 -9.892 16.067 6.148 1.00 0.00 C ATOM 254 OD1 ASP A 19 -10.554 16.768 6.941 1.00 0.00 O ATOM 255 OD2 ASP A 19 -8.738 16.360 5.772 1.00 0.00 O ATOM 0 H ASP A 19 -9.093 12.802 6.667 1.00 0.00 H new ATOM 0 HA ASP A 19 -11.453 14.380 7.504 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -9.819 14.300 4.942 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -11.402 15.048 5.024 1.00 0.00 H new ATOM 260 N GLY A 20 -11.266 11.623 5.778 1.00 0.00 N ATOM 261 CA GLY A 20 -12.056 10.533 5.235 1.00 0.00 C ATOM 262 C GLY A 20 -11.626 10.148 3.833 1.00 0.00 C ATOM 263 O GLY A 20 -12.463 9.875 2.972 1.00 0.00 O ATOM 0 H GLY A 20 -10.262 11.446 5.820 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -11.970 9.665 5.889 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -13.107 10.821 5.223 1.00 0.00 H new ATOM 267 N LYS A 21 -10.318 10.129 3.601 1.00 0.00 N ATOM 268 CA LYS A 21 -9.778 9.776 2.293 1.00 0.00 C ATOM 269 C LYS A 21 -8.575 8.849 2.433 1.00 0.00 C ATOM 270 O LYS A 21 -7.582 9.197 3.072 1.00 0.00 O ATOM 271 CB LYS A 21 -9.376 11.038 1.527 1.00 0.00 C ATOM 272 CG LYS A 21 -10.532 11.701 0.797 1.00 0.00 C ATOM 273 CD LYS A 21 -11.148 12.817 1.624 1.00 0.00 C ATOM 274 CE LYS A 21 -10.596 14.177 1.223 1.00 0.00 C ATOM 275 NZ LYS A 21 -9.393 14.544 2.020 1.00 0.00 N ATOM 0 H LYS A 21 -9.612 10.354 4.302 1.00 0.00 H new ATOM 0 HA LYS A 21 -10.555 9.252 1.736 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -8.940 11.753 2.225 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -8.600 10.783 0.805 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -10.181 12.103 -0.153 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -11.293 10.956 0.566 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -12.231 12.811 1.497 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -10.950 12.640 2.681 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -10.341 14.167 0.163 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -11.367 14.936 1.358 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -9.397 15.568 2.203 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -9.406 14.030 2.924 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -8.535 14.291 1.490 1.00 0.00 H new ATOM 289 N VAL A 22 -8.670 7.668 1.831 1.00 0.00 N ATOM 290 CA VAL A 22 -7.588 6.692 1.887 1.00 0.00 C ATOM 291 C VAL A 22 -6.412 7.126 1.021 1.00 0.00 C ATOM 292 O VAL A 22 -6.587 7.504 -0.137 1.00 0.00 O ATOM 293 CB VAL A 22 -8.064 5.300 1.430 1.00 0.00 C ATOM 294 CG1 VAL A 22 -6.877 4.427 1.054 1.00 0.00 C ATOM 295 CG2 VAL A 22 -8.900 4.639 2.514 1.00 0.00 C ATOM 0 H VAL A 22 -9.485 7.364 1.299 1.00 0.00 H new ATOM 0 HA VAL A 22 -7.267 6.634 2.927 1.00 0.00 H new ATOM 0 HB VAL A 22 -8.690 5.422 0.546 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -7.233 3.448 0.734 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -6.324 4.896 0.240 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -6.223 4.311 1.918 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -9.227 3.657 2.173 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -8.302 4.528 3.418 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -9.772 5.257 2.729 1.00 0.00 H new ATOM 305 N TYR A 23 -5.213 7.068 1.589 1.00 0.00 N ATOM 306 CA TYR A 23 -4.005 7.457 0.870 1.00 0.00 C ATOM 307 C TYR A 23 -2.882 6.451 1.106 1.00 0.00 C ATOM 308 O TYR A 23 -3.044 5.488 1.855 1.00 0.00 O ATOM 309 CB TYR A 23 -3.556 8.853 1.303 1.00 0.00 C ATOM 310 CG TYR A 23 -3.117 8.926 2.748 1.00 0.00 C ATOM 311 CD1 TYR A 23 -4.024 8.720 3.781 1.00 0.00 C ATOM 312 CD2 TYR A 23 -1.797 9.201 3.081 1.00 0.00 C ATOM 313 CE1 TYR A 23 -3.628 8.788 5.102 1.00 0.00 C ATOM 314 CE2 TYR A 23 -1.391 9.269 4.400 1.00 0.00 C ATOM 315 CZ TYR A 23 -2.311 9.062 5.407 1.00 0.00 C ATOM 316 OH TYR A 23 -1.912 9.129 6.723 1.00 0.00 O ATOM 0 H TYR A 23 -5.051 6.755 2.546 1.00 0.00 H new ATOM 0 HA TYR A 23 -4.235 7.472 -0.195 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -2.733 9.175 0.665 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -4.375 9.554 1.145 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -5.056 8.503 3.546 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -1.075 9.365 2.295 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -4.346 8.627 5.893 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -0.360 9.483 4.641 1.00 0.00 H new ATOM 0 HH TYR A 23 -0.954 9.330 6.764 1.00 0.00 H new ATOM 326 N TYR A 24 -1.744 6.685 0.463 1.00 0.00 N ATOM 327 CA TYR A 24 -0.593 5.801 0.602 1.00 0.00 C ATOM 328 C TYR A 24 0.643 6.579 1.041 1.00 0.00 C ATOM 329 O TYR A 24 0.918 7.668 0.536 1.00 0.00 O ATOM 330 CB TYR A 24 -0.314 5.082 -0.720 1.00 0.00 C ATOM 331 CG TYR A 24 -1.406 4.120 -1.129 1.00 0.00 C ATOM 332 CD1 TYR A 24 -1.885 3.165 -0.241 1.00 0.00 C ATOM 333 CD2 TYR A 24 -1.958 4.166 -2.403 1.00 0.00 C ATOM 334 CE1 TYR A 24 -2.882 2.283 -0.611 1.00 0.00 C ATOM 335 CE2 TYR A 24 -2.957 3.289 -2.781 1.00 0.00 C ATOM 336 CZ TYR A 24 -3.414 2.349 -1.881 1.00 0.00 C ATOM 337 OH TYR A 24 -4.409 1.473 -2.253 1.00 0.00 O ATOM 0 H TYR A 24 -1.594 7.479 -0.159 1.00 0.00 H new ATOM 0 HA TYR A 24 -0.825 5.062 1.369 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -0.182 5.825 -1.507 1.00 0.00 H new ATOM 0 HB3 TYR A 24 0.626 4.537 -0.636 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -1.471 3.111 0.755 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -1.600 4.900 -3.110 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -3.243 1.546 0.091 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -3.377 3.339 -3.775 1.00 0.00 H new ATOM 0 HH TYR A 24 -4.674 1.654 -3.179 1.00 0.00 H new ATOM 347 N TYR A 25 1.386 6.013 1.986 1.00 0.00 N ATOM 348 CA TYR A 25 2.592 6.653 2.496 1.00 0.00 C ATOM 349 C TYR A 25 3.827 5.810 2.191 1.00 0.00 C ATOM 350 O TYR A 25 3.877 4.624 2.511 1.00 0.00 O ATOM 351 CB TYR A 25 2.475 6.878 4.004 1.00 0.00 C ATOM 352 CG TYR A 25 3.790 7.222 4.668 1.00 0.00 C ATOM 353 CD1 TYR A 25 4.677 6.226 5.054 1.00 0.00 C ATOM 354 CD2 TYR A 25 4.144 8.544 4.910 1.00 0.00 C ATOM 355 CE1 TYR A 25 5.879 6.535 5.662 1.00 0.00 C ATOM 356 CE2 TYR A 25 5.344 8.862 5.515 1.00 0.00 C ATOM 357 CZ TYR A 25 6.207 7.854 5.891 1.00 0.00 C ATOM 358 OH TYR A 25 7.404 8.167 6.495 1.00 0.00 O ATOM 0 H TYR A 25 1.174 5.112 2.414 1.00 0.00 H new ATOM 0 HA TYR A 25 2.700 7.617 1.998 1.00 0.00 H new ATOM 0 HB2 TYR A 25 1.763 7.682 4.189 1.00 0.00 H new ATOM 0 HB3 TYR A 25 2.068 5.979 4.467 1.00 0.00 H new ATOM 0 HD1 TYR A 25 4.423 5.191 4.876 1.00 0.00 H new ATOM 0 HD2 TYR A 25 3.469 9.336 4.620 1.00 0.00 H new ATOM 0 HE1 TYR A 25 6.557 5.748 5.956 1.00 0.00 H new ATOM 0 HE2 TYR A 25 5.605 9.895 5.693 1.00 0.00 H new ATOM 0 HH TYR A 25 7.993 7.384 6.479 1.00 0.00 H new ATOM 368 N ASN A 26 4.822 6.435 1.568 1.00 0.00 N ATOM 369 CA ASN A 26 6.058 5.744 1.219 1.00 0.00 C ATOM 370 C ASN A 26 7.021 5.721 2.402 1.00 0.00 C ATOM 371 O ASN A 26 7.267 6.746 3.035 1.00 0.00 O ATOM 372 CB ASN A 26 6.723 6.420 0.018 1.00 0.00 C ATOM 373 CG ASN A 26 7.531 5.448 -0.818 1.00 0.00 C ATOM 374 OD1 ASN A 26 8.717 5.663 -1.068 1.00 0.00 O ATOM 375 ND2 ASN A 26 6.890 4.370 -1.257 1.00 0.00 N ATOM 0 H ASN A 26 4.796 7.417 1.295 1.00 0.00 H new ATOM 0 HA ASN A 26 5.809 4.716 0.957 1.00 0.00 H new ATOM 0 HB2 ASN A 26 5.957 6.882 -0.605 1.00 0.00 H new ATOM 0 HB3 ASN A 26 7.374 7.221 0.370 1.00 0.00 H new ATOM 0 HD21 ASN A 26 7.382 3.680 -1.825 1.00 0.00 H new ATOM 0 HD22 ASN A 26 5.906 4.232 -1.025 1.00 0.00 H new ATOM 382 N ALA A 27 7.564 4.543 2.692 1.00 0.00 N ATOM 383 CA ALA A 27 8.503 4.386 3.797 1.00 0.00 C ATOM 384 C ALA A 27 9.920 4.750 3.369 1.00 0.00 C ATOM 385 O ALA A 27 10.805 4.927 4.206 1.00 0.00 O ATOM 386 CB ALA A 27 8.459 2.961 4.329 1.00 0.00 C ATOM 0 H ALA A 27 7.370 3.684 2.178 1.00 0.00 H new ATOM 0 HA ALA A 27 8.206 5.068 4.593 1.00 0.00 H new ATOM 0 HB1 ALA A 27 9.165 2.858 5.153 1.00 0.00 H new ATOM 0 HB2 ALA A 27 7.453 2.736 4.683 1.00 0.00 H new ATOM 0 HB3 ALA A 27 8.728 2.267 3.533 1.00 0.00 H new ATOM 392 N ARG A 28 10.128 4.860 2.061 1.00 0.00 N ATOM 393 CA ARG A 28 11.439 5.201 1.522 1.00 0.00 C ATOM 394 C ARG A 28 11.593 6.712 1.382 1.00 0.00 C ATOM 395 O ARG A 28 12.642 7.273 1.699 1.00 0.00 O ATOM 396 CB ARG A 28 11.647 4.528 0.164 1.00 0.00 C ATOM 397 CG ARG A 28 13.042 4.723 -0.406 1.00 0.00 C ATOM 398 CD ARG A 28 13.161 6.044 -1.149 1.00 0.00 C ATOM 399 NE ARG A 28 14.433 6.161 -1.858 1.00 0.00 N ATOM 400 CZ ARG A 28 14.873 7.294 -2.395 1.00 0.00 C ATOM 401 NH1 ARG A 28 14.149 8.400 -2.305 1.00 0.00 N ATOM 402 NH2 ARG A 28 16.041 7.320 -3.025 1.00 0.00 N ATOM 0 H ARG A 28 9.406 4.718 1.355 1.00 0.00 H new ATOM 0 HA ARG A 28 12.195 4.839 2.218 1.00 0.00 H new ATOM 0 HB2 ARG A 28 11.450 3.460 0.263 1.00 0.00 H new ATOM 0 HB3 ARG A 28 10.917 4.922 -0.543 1.00 0.00 H new ATOM 0 HG2 ARG A 28 13.774 4.691 0.401 1.00 0.00 H new ATOM 0 HG3 ARG A 28 13.278 3.901 -1.082 1.00 0.00 H new ATOM 0 HD2 ARG A 28 12.340 6.135 -1.860 1.00 0.00 H new ATOM 0 HD3 ARG A 28 13.063 6.868 -0.442 1.00 0.00 H new ATOM 0 HE ARG A 28 15.015 5.328 -1.946 1.00 0.00 H new ATOM 0 HH11 ARG A 28 13.251 8.384 -1.822 1.00 0.00 H new ATOM 0 HH12 ARG A 28 14.490 9.268 -2.718 1.00 0.00 H new ATOM 0 HH21 ARG A 28 16.601 6.470 -3.097 1.00 0.00 H new ATOM 0 HH22 ARG A 28 16.379 8.190 -3.437 1.00 0.00 H new ATOM 416 N THR A 29 10.540 7.368 0.903 1.00 0.00 N ATOM 417 CA THR A 29 10.558 8.813 0.719 1.00 0.00 C ATOM 418 C THR A 29 9.913 9.526 1.902 1.00 0.00 C ATOM 419 O THR A 29 10.187 10.699 2.157 1.00 0.00 O ATOM 420 CB THR A 29 9.828 9.224 -0.574 1.00 0.00 C ATOM 421 OG1 THR A 29 8.420 9.004 -0.433 1.00 0.00 O ATOM 422 CG2 THR A 29 10.353 8.437 -1.765 1.00 0.00 C ATOM 0 H THR A 29 9.664 6.920 0.635 1.00 0.00 H new ATOM 0 HA THR A 29 11.604 9.109 0.646 1.00 0.00 H new ATOM 0 HB THR A 29 10.014 10.284 -0.749 1.00 0.00 H new ATOM 0 HG1 THR A 29 7.963 9.269 -1.258 1.00 0.00 H new ATOM 0 HG21 THR A 29 9.823 8.744 -2.666 1.00 0.00 H new ATOM 0 HG22 THR A 29 11.419 8.630 -1.887 1.00 0.00 H new ATOM 0 HG23 THR A 29 10.194 7.372 -1.596 1.00 0.00 H new ATOM 430 N ARG A 30 9.054 8.811 2.622 1.00 0.00 N ATOM 431 CA ARG A 30 8.370 9.377 3.778 1.00 0.00 C ATOM 432 C ARG A 30 7.413 10.487 3.354 1.00 0.00 C ATOM 433 O ARG A 30 7.324 11.526 4.008 1.00 0.00 O ATOM 434 CB ARG A 30 9.387 9.921 4.783 1.00 0.00 C ATOM 435 CG ARG A 30 10.413 8.892 5.228 1.00 0.00 C ATOM 436 CD ARG A 30 11.593 9.550 5.928 1.00 0.00 C ATOM 437 NE ARG A 30 11.306 9.839 7.331 1.00 0.00 N ATOM 438 CZ ARG A 30 12.151 10.468 8.138 1.00 0.00 C ATOM 439 NH1 ARG A 30 13.330 10.874 7.686 1.00 0.00 N ATOM 440 NH2 ARG A 30 11.819 10.694 9.403 1.00 0.00 N ATOM 0 H ARG A 30 8.816 7.839 2.425 1.00 0.00 H new ATOM 0 HA ARG A 30 7.791 8.584 4.251 1.00 0.00 H new ATOM 0 HB2 ARG A 30 9.906 10.770 4.339 1.00 0.00 H new ATOM 0 HB3 ARG A 30 8.856 10.294 5.659 1.00 0.00 H new ATOM 0 HG2 ARG A 30 9.943 8.175 5.901 1.00 0.00 H new ATOM 0 HG3 ARG A 30 10.768 8.332 4.363 1.00 0.00 H new ATOM 0 HD2 ARG A 30 12.463 8.897 5.863 1.00 0.00 H new ATOM 0 HD3 ARG A 30 11.850 10.475 5.413 1.00 0.00 H new ATOM 0 HE ARG A 30 10.407 9.541 7.711 1.00 0.00 H new ATOM 0 HH11 ARG A 30 13.590 10.703 6.715 1.00 0.00 H new ATOM 0 HH12 ARG A 30 13.976 11.357 8.310 1.00 0.00 H new ATOM 0 HH21 ARG A 30 10.914 10.384 9.756 1.00 0.00 H new ATOM 0 HH22 ARG A 30 12.469 11.178 10.022 1.00 0.00 H new ATOM 454 N GLU A 31 6.700 10.259 2.255 1.00 0.00 N ATOM 455 CA GLU A 31 5.751 11.242 1.744 1.00 0.00 C ATOM 456 C GLU A 31 4.340 10.663 1.700 1.00 0.00 C ATOM 457 O GLU A 31 4.135 9.478 1.962 1.00 0.00 O ATOM 458 CB GLU A 31 6.168 11.706 0.346 1.00 0.00 C ATOM 459 CG GLU A 31 7.221 12.802 0.358 1.00 0.00 C ATOM 460 CD GLU A 31 6.710 14.096 0.961 1.00 0.00 C ATOM 461 OE1 GLU A 31 5.593 14.519 0.600 1.00 0.00 O ATOM 462 OE2 GLU A 31 7.430 14.685 1.795 1.00 0.00 O ATOM 0 H GLU A 31 6.761 9.404 1.702 1.00 0.00 H new ATOM 0 HA GLU A 31 5.753 12.098 2.419 1.00 0.00 H new ATOM 0 HB2 GLU A 31 6.551 10.852 -0.212 1.00 0.00 H new ATOM 0 HB3 GLU A 31 5.287 12.066 -0.186 1.00 0.00 H new ATOM 0 HG2 GLU A 31 8.089 12.461 0.922 1.00 0.00 H new ATOM 0 HG3 GLU A 31 7.557 12.989 -0.662 1.00 0.00 H new ATOM 469 N SER A 32 3.370 11.510 1.367 1.00 0.00 N ATOM 470 CA SER A 32 1.977 11.084 1.294 1.00 0.00 C ATOM 471 C SER A 32 1.427 11.270 -0.117 1.00 0.00 C ATOM 472 O SER A 32 1.505 12.358 -0.687 1.00 0.00 O ATOM 473 CB SER A 32 1.128 11.872 2.293 1.00 0.00 C ATOM 474 OG SER A 32 1.227 13.266 2.059 1.00 0.00 O ATOM 0 H SER A 32 3.523 12.493 1.144 1.00 0.00 H new ATOM 0 HA SER A 32 1.932 10.025 1.547 1.00 0.00 H new ATOM 0 HB2 SER A 32 0.086 11.560 2.215 1.00 0.00 H new ATOM 0 HB3 SER A 32 1.453 11.647 3.309 1.00 0.00 H new ATOM 0 HG SER A 32 1.254 13.435 1.094 1.00 0.00 H new ATOM 480 N ALA A 33 0.869 10.199 -0.674 1.00 0.00 N ATOM 481 CA ALA A 33 0.304 10.244 -2.016 1.00 0.00 C ATOM 482 C ALA A 33 -0.931 9.355 -2.122 1.00 0.00 C ATOM 483 O ALA A 33 -0.876 8.163 -1.823 1.00 0.00 O ATOM 484 CB ALA A 33 1.346 9.826 -3.043 1.00 0.00 C ATOM 0 H ALA A 33 0.797 9.291 -0.216 1.00 0.00 H new ATOM 0 HA ALA A 33 0.000 11.271 -2.220 1.00 0.00 H new ATOM 0 HB1 ALA A 33 0.909 9.865 -4.041 1.00 0.00 H new ATOM 0 HB2 ALA A 33 2.198 10.504 -2.993 1.00 0.00 H new ATOM 0 HB3 ALA A 33 1.678 8.810 -2.831 1.00 0.00 H new ATOM 490 N TRP A 34 -2.043 9.944 -2.547 1.00 0.00 N ATOM 491 CA TRP A 34 -3.292 9.204 -2.690 1.00 0.00 C ATOM 492 C TRP A 34 -3.041 7.823 -3.285 1.00 0.00 C ATOM 493 O TRP A 34 -3.308 6.803 -2.648 1.00 0.00 O ATOM 494 CB TRP A 34 -4.271 9.982 -3.571 1.00 0.00 C ATOM 495 CG TRP A 34 -4.828 11.204 -2.905 1.00 0.00 C ATOM 496 CD1 TRP A 34 -4.860 12.471 -3.412 1.00 0.00 C ATOM 497 CD2 TRP A 34 -5.431 11.272 -1.608 1.00 0.00 C ATOM 498 NE1 TRP A 34 -5.447 13.324 -2.507 1.00 0.00 N ATOM 499 CE2 TRP A 34 -5.807 12.612 -1.394 1.00 0.00 C ATOM 500 CE3 TRP A 34 -5.693 10.332 -0.609 1.00 0.00 C ATOM 501 CZ2 TRP A 34 -6.428 13.033 -0.221 1.00 0.00 C ATOM 502 CZ3 TRP A 34 -6.309 10.750 0.555 1.00 0.00 C ATOM 503 CH2 TRP A 34 -6.672 12.091 0.741 1.00 0.00 C ATOM 0 H TRP A 34 -2.106 10.931 -2.798 1.00 0.00 H new ATOM 0 HA TRP A 34 -3.727 9.078 -1.698 1.00 0.00 H new ATOM 0 HB2 TRP A 34 -3.766 10.277 -4.491 1.00 0.00 H new ATOM 0 HB3 TRP A 34 -5.093 9.325 -3.856 1.00 0.00 H new ATOM 0 HD1 TRP A 34 -4.480 12.761 -4.381 1.00 0.00 H new ATOM 0 HE1 TRP A 34 -5.591 14.325 -2.643 1.00 0.00 H new ATOM 0 HE3 TRP A 34 -5.419 9.296 -0.744 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 -6.707 14.066 -0.076 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 -6.514 10.031 1.335 1.00 0.00 H new ATOM 0 HH2 TRP A 34 -7.154 12.386 1.661 1.00 0.00 H new ATOM 514 N THR A 35 -2.527 7.795 -4.511 1.00 0.00 N ATOM 515 CA THR A 35 -2.241 6.539 -5.191 1.00 0.00 C ATOM 516 C THR A 35 -0.739 6.313 -5.321 1.00 0.00 C ATOM 517 O THR A 35 0.044 7.263 -5.325 1.00 0.00 O ATOM 518 CB THR A 35 -2.877 6.501 -6.593 1.00 0.00 C ATOM 519 OG1 THR A 35 -2.726 5.199 -7.166 1.00 0.00 O ATOM 520 CG2 THR A 35 -2.239 7.539 -7.505 1.00 0.00 C ATOM 0 H THR A 35 -2.300 8.629 -5.053 1.00 0.00 H new ATOM 0 HA THR A 35 -2.674 5.745 -4.582 1.00 0.00 H new ATOM 0 HB THR A 35 -3.938 6.731 -6.492 1.00 0.00 H new ATOM 0 HG1 THR A 35 -3.135 5.184 -8.056 1.00 0.00 H new ATOM 0 HG21 THR A 35 -2.704 7.493 -8.490 1.00 0.00 H new ATOM 0 HG22 THR A 35 -2.383 8.533 -7.081 1.00 0.00 H new ATOM 0 HG23 THR A 35 -1.172 7.335 -7.598 1.00 0.00 H new