USER MOD reduce.3.24.130724 H: found=0, std=0, add=201, rem=0, adj=8 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= -3.97! C(o=-3.9!,f=-8.3!) USER MOD Set 1.2: A 29 THR OG1 : rot 157:sc= 0.122 USER MOD Single : A 15 ASN : amide:sc= -0.503 X(o=-0.5,f=-0.15) USER MOD Single : A 16 LYS NZ :NH3+ 154:sc= -0.0777 (180deg=-0.522) USER MOD Single : A 17 THR OG1 : rot -170:sc= 0.284 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 0:sc= -0.0775 USER MOD Single : A 32 SER OG : rot 33:sc= 0.218 USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 110 N ILE A 11 6.111 -0.793 -1.313 1.00 0.00 N ATOM 111 CA ILE A 11 6.566 -0.598 0.057 1.00 0.00 C ATOM 112 C ILE A 11 5.765 0.498 0.752 1.00 0.00 C ATOM 113 O ILE A 11 6.065 0.877 1.884 1.00 0.00 O ATOM 114 CB ILE A 11 8.062 -0.235 0.108 1.00 0.00 C ATOM 115 CG1 ILE A 11 8.861 -1.142 -0.830 1.00 0.00 C ATOM 116 CG2 ILE A 11 8.586 -0.345 1.533 1.00 0.00 C ATOM 117 CD1 ILE A 11 10.085 -0.474 -1.418 1.00 0.00 C ATOM 0 HA ILE A 11 6.412 -1.543 0.577 1.00 0.00 H new ATOM 0 HB ILE A 11 8.182 0.796 -0.224 1.00 0.00 H new ATOM 0 HG12 ILE A 11 9.170 -2.033 -0.284 1.00 0.00 H new ATOM 0 HG13 ILE A 11 8.213 -1.474 -1.641 1.00 0.00 H new ATOM 0 HG21 ILE A 11 9.644 -0.085 1.553 1.00 0.00 H new ATOM 0 HG22 ILE A 11 8.033 0.338 2.178 1.00 0.00 H new ATOM 0 HG23 ILE A 11 8.456 -1.367 1.891 1.00 0.00 H new ATOM 0 HD11 ILE A 11 10.603 -1.175 -2.073 1.00 0.00 H new ATOM 0 HD12 ILE A 11 9.781 0.402 -1.992 1.00 0.00 H new ATOM 0 HD13 ILE A 11 10.754 -0.167 -0.614 1.00 0.00 H new ATOM 129 N TRP A 12 4.744 1.000 0.067 1.00 0.00 N ATOM 130 CA TRP A 12 3.898 2.052 0.619 1.00 0.00 C ATOM 131 C TRP A 12 2.953 1.491 1.677 1.00 0.00 C ATOM 132 O TRP A 12 2.689 0.290 1.713 1.00 0.00 O ATOM 133 CB TRP A 12 3.094 2.725 -0.494 1.00 0.00 C ATOM 134 CG TRP A 12 3.947 3.480 -1.469 1.00 0.00 C ATOM 135 CD1 TRP A 12 4.800 2.950 -2.394 1.00 0.00 C ATOM 136 CD2 TRP A 12 4.029 4.903 -1.612 1.00 0.00 C ATOM 137 NE1 TRP A 12 5.408 3.957 -3.104 1.00 0.00 N ATOM 138 CE2 TRP A 12 4.951 5.165 -2.645 1.00 0.00 C ATOM 139 CE3 TRP A 12 3.411 5.980 -0.972 1.00 0.00 C ATOM 140 CZ2 TRP A 12 5.270 6.459 -3.047 1.00 0.00 C ATOM 141 CZ3 TRP A 12 3.729 7.264 -1.372 1.00 0.00 C ATOM 142 CH2 TRP A 12 4.651 7.495 -2.402 1.00 0.00 C ATOM 0 H TRP A 12 4.482 0.696 -0.871 1.00 0.00 H new ATOM 0 HA TRP A 12 4.543 2.793 1.090 1.00 0.00 H new ATOM 0 HB2 TRP A 12 2.525 1.966 -1.031 1.00 0.00 H new ATOM 0 HB3 TRP A 12 2.372 3.409 -0.048 1.00 0.00 H new ATOM 0 HD1 TRP A 12 4.972 1.895 -2.545 1.00 0.00 H new ATOM 0 HE1 TRP A 12 6.089 3.827 -3.852 1.00 0.00 H new ATOM 0 HE3 TRP A 12 2.697 5.812 -0.179 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 5.981 6.639 -3.840 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 3.259 8.104 -0.882 1.00 0.00 H new ATOM 0 HH2 TRP A 12 4.877 8.510 -2.692 1.00 0.00 H new ATOM 153 N VAL A 13 2.447 2.369 2.537 1.00 0.00 N ATOM 154 CA VAL A 13 1.531 1.962 3.595 1.00 0.00 C ATOM 155 C VAL A 13 0.122 2.485 3.334 1.00 0.00 C ATOM 156 O VAL A 13 -0.055 3.596 2.835 1.00 0.00 O ATOM 157 CB VAL A 13 2.005 2.464 4.972 1.00 0.00 C ATOM 158 CG1 VAL A 13 1.238 1.768 6.087 1.00 0.00 C ATOM 159 CG2 VAL A 13 3.503 2.248 5.130 1.00 0.00 C ATOM 0 H VAL A 13 2.656 3.367 2.521 1.00 0.00 H new ATOM 0 HA VAL A 13 1.517 0.872 3.599 1.00 0.00 H new ATOM 0 HB VAL A 13 1.805 3.534 5.038 1.00 0.00 H new ATOM 0 HG11 VAL A 13 1.586 2.135 7.052 1.00 0.00 H new ATOM 0 HG12 VAL A 13 0.173 1.977 5.982 1.00 0.00 H new ATOM 0 HG13 VAL A 13 1.404 0.692 6.027 1.00 0.00 H new ATOM 0 HG21 VAL A 13 3.821 2.608 6.108 1.00 0.00 H new ATOM 0 HG22 VAL A 13 3.728 1.185 5.044 1.00 0.00 H new ATOM 0 HG23 VAL A 13 4.034 2.796 4.351 1.00 0.00 H new ATOM 169 N GLU A 14 -0.876 1.676 3.674 1.00 0.00 N ATOM 170 CA GLU A 14 -2.270 2.058 3.477 1.00 0.00 C ATOM 171 C GLU A 14 -2.802 2.820 4.686 1.00 0.00 C ATOM 172 O GLU A 14 -2.865 2.285 5.792 1.00 0.00 O ATOM 173 CB GLU A 14 -3.130 0.818 3.221 1.00 0.00 C ATOM 174 CG GLU A 14 -4.519 1.139 2.699 1.00 0.00 C ATOM 175 CD GLU A 14 -5.207 -0.068 2.091 1.00 0.00 C ATOM 176 OE1 GLU A 14 -5.204 -1.138 2.735 1.00 0.00 O ATOM 177 OE2 GLU A 14 -5.748 0.057 0.973 1.00 0.00 O ATOM 0 H GLU A 14 -0.746 0.752 4.087 1.00 0.00 H new ATOM 0 HA GLU A 14 -2.321 2.713 2.607 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -2.621 0.175 2.503 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -3.221 0.252 4.148 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -5.129 1.528 3.515 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -4.448 1.928 1.950 1.00 0.00 H new ATOM 184 N ASN A 15 -3.185 4.074 4.466 1.00 0.00 N ATOM 185 CA ASN A 15 -3.711 4.911 5.538 1.00 0.00 C ATOM 186 C ASN A 15 -4.916 5.715 5.058 1.00 0.00 C ATOM 187 O ASN A 15 -5.301 5.641 3.892 1.00 0.00 O ATOM 188 CB ASN A 15 -2.625 5.857 6.054 1.00 0.00 C ATOM 189 CG ASN A 15 -1.377 5.120 6.496 1.00 0.00 C ATOM 190 OD1 ASN A 15 -1.359 4.481 7.548 1.00 0.00 O ATOM 191 ND2 ASN A 15 -0.324 5.203 5.690 1.00 0.00 N ATOM 0 H ASN A 15 -3.141 4.532 3.556 1.00 0.00 H new ATOM 0 HA ASN A 15 -4.032 4.259 6.351 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -2.365 6.568 5.270 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -3.018 6.434 6.891 1.00 0.00 H new ATOM 0 HD21 ASN A 15 0.544 4.726 5.934 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -0.383 5.744 4.827 1.00 0.00 H new ATOM 198 N LYS A 16 -5.508 6.483 5.968 1.00 0.00 N ATOM 199 CA LYS A 16 -6.668 7.303 5.639 1.00 0.00 C ATOM 200 C LYS A 16 -6.595 8.655 6.342 1.00 0.00 C ATOM 201 O LYS A 16 -6.547 8.727 7.570 1.00 0.00 O ATOM 202 CB LYS A 16 -7.957 6.580 6.034 1.00 0.00 C ATOM 203 CG LYS A 16 -9.215 7.388 5.766 1.00 0.00 C ATOM 204 CD LYS A 16 -9.862 6.994 4.449 1.00 0.00 C ATOM 205 CE LYS A 16 -10.903 5.903 4.645 1.00 0.00 C ATOM 206 NZ LYS A 16 -12.058 6.377 5.456 1.00 0.00 N ATOM 0 H LYS A 16 -5.203 6.554 6.939 1.00 0.00 H new ATOM 0 HA LYS A 16 -6.669 7.473 4.562 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -8.017 5.638 5.488 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -7.914 6.332 7.094 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -9.925 7.239 6.580 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -8.969 8.450 5.748 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -10.330 7.868 3.996 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -9.096 6.647 3.755 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -11.258 5.561 3.673 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -10.442 5.046 5.136 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -12.903 5.820 5.216 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -11.843 6.262 6.467 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -12.236 7.381 5.252 1.00 0.00 H new ATOM 220 N THR A 17 -6.588 9.726 5.554 1.00 0.00 N ATOM 221 CA THR A 17 -6.521 11.075 6.100 1.00 0.00 C ATOM 222 C THR A 17 -7.596 11.294 7.160 1.00 0.00 C ATOM 223 O THR A 17 -8.616 10.605 7.194 1.00 0.00 O ATOM 224 CB THR A 17 -6.682 12.137 4.996 1.00 0.00 C ATOM 225 OG1 THR A 17 -8.063 12.484 4.846 1.00 0.00 O ATOM 226 CG2 THR A 17 -6.134 11.627 3.671 1.00 0.00 C ATOM 0 H THR A 17 -6.628 9.685 4.536 1.00 0.00 H new ATOM 0 HA THR A 17 -5.537 11.182 6.556 1.00 0.00 H new ATOM 0 HB THR A 17 -6.117 13.022 5.289 1.00 0.00 H new ATOM 0 HG1 THR A 17 -8.176 13.036 4.044 1.00 0.00 H new ATOM 0 HG21 THR A 17 -6.259 12.394 2.906 1.00 0.00 H new ATOM 0 HG22 THR A 17 -5.075 11.393 3.781 1.00 0.00 H new ATOM 0 HG23 THR A 17 -6.675 10.728 3.375 1.00 0.00 H new ATOM 234 N PRO A 18 -7.367 12.275 8.043 1.00 0.00 N ATOM 235 CA PRO A 18 -8.305 12.608 9.119 1.00 0.00 C ATOM 236 C PRO A 18 -9.586 13.247 8.593 1.00 0.00 C ATOM 237 O PRO A 18 -10.431 13.695 9.369 1.00 0.00 O ATOM 238 CB PRO A 18 -7.523 13.605 9.978 1.00 0.00 C ATOM 239 CG PRO A 18 -6.536 14.216 9.043 1.00 0.00 C ATOM 240 CD PRO A 18 -6.173 13.137 8.061 1.00 0.00 C ATOM 0 HA PRO A 18 -8.632 11.722 9.663 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -8.182 14.360 10.407 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -7.025 13.106 10.809 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -6.964 15.079 8.534 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -5.655 14.567 9.580 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -5.959 13.547 7.074 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -5.286 12.588 8.377 1.00 0.00 H new ATOM 248 N ASP A 19 -9.723 13.287 7.273 1.00 0.00 N ATOM 249 CA ASP A 19 -10.902 13.871 6.644 1.00 0.00 C ATOM 250 C ASP A 19 -11.814 12.783 6.084 1.00 0.00 C ATOM 251 O ASP A 19 -13.031 12.954 6.015 1.00 0.00 O ATOM 252 CB ASP A 19 -10.488 14.831 5.528 1.00 0.00 C ATOM 253 CG ASP A 19 -10.161 16.218 6.048 1.00 0.00 C ATOM 254 OD1 ASP A 19 -10.910 16.718 6.914 1.00 0.00 O ATOM 255 OD2 ASP A 19 -9.156 16.801 5.590 1.00 0.00 O ATOM 0 H ASP A 19 -9.032 12.922 6.617 1.00 0.00 H new ATOM 0 HA ASP A 19 -11.452 14.426 7.404 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -9.619 14.427 5.009 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -11.293 14.901 4.796 1.00 0.00 H new ATOM 260 N GLY A 20 -11.216 11.664 5.684 1.00 0.00 N ATOM 261 CA GLY A 20 -11.990 10.566 5.135 1.00 0.00 C ATOM 262 C GLY A 20 -11.548 10.190 3.734 1.00 0.00 C ATOM 263 O GLY A 20 -12.375 10.036 2.835 1.00 0.00 O ATOM 0 H GLY A 20 -10.211 11.499 5.730 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -11.897 9.698 5.787 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -13.045 10.841 5.119 1.00 0.00 H new ATOM 267 N LYS A 21 -10.241 10.044 3.547 1.00 0.00 N ATOM 268 CA LYS A 21 -9.690 9.685 2.246 1.00 0.00 C ATOM 269 C LYS A 21 -8.483 8.765 2.402 1.00 0.00 C ATOM 270 O LYS A 21 -7.505 9.114 3.062 1.00 0.00 O ATOM 271 CB LYS A 21 -9.288 10.944 1.474 1.00 0.00 C ATOM 272 CG LYS A 21 -10.469 11.787 1.027 1.00 0.00 C ATOM 273 CD LYS A 21 -10.818 12.849 2.056 1.00 0.00 C ATOM 274 CE LYS A 21 -10.066 14.145 1.798 1.00 0.00 C ATOM 275 NZ LYS A 21 -10.823 15.056 0.896 1.00 0.00 N ATOM 0 H LYS A 21 -9.543 10.169 4.280 1.00 0.00 H new ATOM 0 HA LYS A 21 -10.460 9.154 1.687 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -8.636 11.552 2.101 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -8.708 10.653 0.598 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -10.237 12.264 0.075 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -11.333 11.144 0.859 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -11.891 13.039 2.034 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -10.580 12.482 3.054 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -9.875 14.649 2.746 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -9.096 13.920 1.355 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -10.277 15.928 0.745 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -10.983 14.586 -0.017 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -11.738 15.292 1.329 1.00 0.00 H new ATOM 289 N VAL A 22 -8.560 7.588 1.788 1.00 0.00 N ATOM 290 CA VAL A 22 -7.473 6.618 1.856 1.00 0.00 C ATOM 291 C VAL A 22 -6.295 7.051 0.991 1.00 0.00 C ATOM 292 O VAL A 22 -6.462 7.380 -0.183 1.00 0.00 O ATOM 293 CB VAL A 22 -7.939 5.221 1.408 1.00 0.00 C ATOM 294 CG1 VAL A 22 -6.744 4.337 1.087 1.00 0.00 C ATOM 295 CG2 VAL A 22 -8.813 4.582 2.477 1.00 0.00 C ATOM 0 H VAL A 22 -9.363 7.283 1.238 1.00 0.00 H new ATOM 0 HA VAL A 22 -7.156 6.570 2.898 1.00 0.00 H new ATOM 0 HB VAL A 22 -8.535 5.330 0.502 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -7.093 3.354 0.772 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -6.162 4.790 0.284 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -6.119 4.233 1.974 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -9.133 3.595 2.143 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -8.244 4.485 3.402 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -9.688 5.207 2.653 1.00 0.00 H new ATOM 305 N TYR A 23 -5.105 7.048 1.580 1.00 0.00 N ATOM 306 CA TYR A 23 -3.897 7.443 0.863 1.00 0.00 C ATOM 307 C TYR A 23 -2.773 6.439 1.096 1.00 0.00 C ATOM 308 O TYR A 23 -2.933 5.471 1.840 1.00 0.00 O ATOM 309 CB TYR A 23 -3.450 8.838 1.303 1.00 0.00 C ATOM 310 CG TYR A 23 -3.020 8.907 2.751 1.00 0.00 C ATOM 311 CD1 TYR A 23 -3.946 8.771 3.778 1.00 0.00 C ATOM 312 CD2 TYR A 23 -1.688 9.107 3.091 1.00 0.00 C ATOM 313 CE1 TYR A 23 -3.559 8.835 5.102 1.00 0.00 C ATOM 314 CE2 TYR A 23 -1.291 9.170 4.414 1.00 0.00 C ATOM 315 CZ TYR A 23 -2.229 9.034 5.415 1.00 0.00 C ATOM 316 OH TYR A 23 -1.838 9.096 6.733 1.00 0.00 O ATOM 0 H TYR A 23 -4.950 6.777 2.551 1.00 0.00 H new ATOM 0 HA TYR A 23 -4.127 7.462 -0.202 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -2.623 9.161 0.671 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -4.268 9.540 1.142 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -4.987 8.612 3.537 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -0.951 9.215 2.309 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -4.292 8.730 5.888 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -0.251 9.325 4.662 1.00 0.00 H new ATOM 0 HH TYR A 23 -0.870 9.239 6.781 1.00 0.00 H new ATOM 326 N TYR A 24 -1.633 6.677 0.455 1.00 0.00 N ATOM 327 CA TYR A 24 -0.481 5.794 0.591 1.00 0.00 C ATOM 328 C TYR A 24 0.758 6.576 1.015 1.00 0.00 C ATOM 329 O TYR A 24 1.056 7.635 0.464 1.00 0.00 O ATOM 330 CB TYR A 24 -0.211 5.068 -0.729 1.00 0.00 C ATOM 331 CG TYR A 24 -1.330 4.142 -1.149 1.00 0.00 C ATOM 332 CD1 TYR A 24 -1.751 3.107 -0.322 1.00 0.00 C ATOM 333 CD2 TYR A 24 -1.967 4.301 -2.373 1.00 0.00 C ATOM 334 CE1 TYR A 24 -2.772 2.258 -0.703 1.00 0.00 C ATOM 335 CE2 TYR A 24 -2.991 3.458 -2.762 1.00 0.00 C ATOM 336 CZ TYR A 24 -3.389 2.437 -1.923 1.00 0.00 C ATOM 337 OH TYR A 24 -4.407 1.595 -2.306 1.00 0.00 O ATOM 0 H TYR A 24 -1.483 7.474 -0.164 1.00 0.00 H new ATOM 0 HA TYR A 24 -0.707 5.060 1.364 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -0.048 5.807 -1.514 1.00 0.00 H new ATOM 0 HB3 TYR A 24 0.710 4.493 -0.636 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -1.271 2.964 0.635 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -1.657 5.098 -3.033 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -3.085 1.458 -0.049 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -3.477 3.597 -3.717 1.00 0.00 H new ATOM 0 HH TYR A 24 -4.734 1.859 -3.191 1.00 0.00 H new ATOM 347 N TYR A 25 1.475 6.046 2.000 1.00 0.00 N ATOM 348 CA TYR A 25 2.681 6.694 2.502 1.00 0.00 C ATOM 349 C TYR A 25 3.903 5.802 2.298 1.00 0.00 C ATOM 350 O TYR A 25 3.910 4.640 2.702 1.00 0.00 O ATOM 351 CB TYR A 25 2.524 7.033 3.985 1.00 0.00 C ATOM 352 CG TYR A 25 3.819 7.429 4.656 1.00 0.00 C ATOM 353 CD1 TYR A 25 4.723 6.467 5.090 1.00 0.00 C ATOM 354 CD2 TYR A 25 4.140 8.766 4.855 1.00 0.00 C ATOM 355 CE1 TYR A 25 5.907 6.825 5.705 1.00 0.00 C ATOM 356 CE2 TYR A 25 5.323 9.133 5.467 1.00 0.00 C ATOM 357 CZ TYR A 25 6.202 8.160 5.891 1.00 0.00 C ATOM 358 OH TYR A 25 7.382 8.521 6.501 1.00 0.00 O ATOM 0 H TYR A 25 1.242 5.169 2.467 1.00 0.00 H new ATOM 0 HA TYR A 25 2.829 7.616 1.940 1.00 0.00 H new ATOM 0 HB2 TYR A 25 1.807 7.847 4.089 1.00 0.00 H new ATOM 0 HB3 TYR A 25 2.105 6.171 4.504 1.00 0.00 H new ATOM 0 HD1 TYR A 25 4.496 5.421 4.944 1.00 0.00 H new ATOM 0 HD2 TYR A 25 3.453 9.532 4.526 1.00 0.00 H new ATOM 0 HE1 TYR A 25 6.598 6.065 6.038 1.00 0.00 H new ATOM 0 HE2 TYR A 25 5.558 10.177 5.612 1.00 0.00 H new ATOM 0 HH TYR A 25 7.889 7.716 6.736 1.00 0.00 H new ATOM 368 N ASN A 26 4.934 6.357 1.671 1.00 0.00 N ATOM 369 CA ASN A 26 6.162 5.615 1.414 1.00 0.00 C ATOM 370 C ASN A 26 7.083 5.647 2.631 1.00 0.00 C ATOM 371 O ASN A 26 7.296 6.698 3.233 1.00 0.00 O ATOM 372 CB ASN A 26 6.888 6.193 0.197 1.00 0.00 C ATOM 373 CG ASN A 26 7.675 5.141 -0.560 1.00 0.00 C ATOM 374 OD1 ASN A 26 8.872 5.298 -0.798 1.00 0.00 O ATOM 375 ND2 ASN A 26 7.004 4.061 -0.943 1.00 0.00 N ATOM 0 H ASN A 26 4.944 7.319 1.331 1.00 0.00 H new ATOM 0 HA ASN A 26 5.893 4.578 1.210 1.00 0.00 H new ATOM 0 HB2 ASN A 26 6.160 6.651 -0.473 1.00 0.00 H new ATOM 0 HB3 ASN A 26 7.564 6.984 0.522 1.00 0.00 H new ATOM 0 HD21 ASN A 26 7.481 3.320 -1.456 1.00 0.00 H new ATOM 0 HD22 ASN A 26 6.012 3.973 -0.724 1.00 0.00 H new ATOM 382 N ALA A 27 7.624 4.487 2.987 1.00 0.00 N ATOM 383 CA ALA A 27 8.523 4.382 4.130 1.00 0.00 C ATOM 384 C ALA A 27 9.959 4.707 3.730 1.00 0.00 C ATOM 385 O ALA A 27 10.819 4.913 4.586 1.00 0.00 O ATOM 386 CB ALA A 27 8.445 2.989 4.737 1.00 0.00 C ATOM 0 H ALA A 27 7.456 3.606 2.501 1.00 0.00 H new ATOM 0 HA ALA A 27 8.207 5.110 4.877 1.00 0.00 H new ATOM 0 HB1 ALA A 27 9.121 2.925 5.589 1.00 0.00 H new ATOM 0 HB2 ALA A 27 7.425 2.793 5.068 1.00 0.00 H new ATOM 0 HB3 ALA A 27 8.733 2.250 3.989 1.00 0.00 H new ATOM 392 N ARG A 28 10.210 4.752 2.427 1.00 0.00 N ATOM 393 CA ARG A 28 11.542 5.050 1.914 1.00 0.00 C ATOM 394 C ARG A 28 11.692 6.541 1.625 1.00 0.00 C ATOM 395 O ARG A 28 12.723 7.143 1.925 1.00 0.00 O ATOM 396 CB ARG A 28 11.816 4.244 0.645 1.00 0.00 C ATOM 397 CG ARG A 28 13.263 4.307 0.182 1.00 0.00 C ATOM 398 CD ARG A 28 13.541 5.579 -0.604 1.00 0.00 C ATOM 399 NE ARG A 28 14.724 5.450 -1.451 1.00 0.00 N ATOM 400 CZ ARG A 28 15.085 6.358 -2.351 1.00 0.00 C ATOM 401 NH1 ARG A 28 14.358 7.455 -2.520 1.00 0.00 N ATOM 402 NH2 ARG A 28 16.174 6.170 -3.084 1.00 0.00 N ATOM 0 H ARG A 28 9.508 4.586 1.706 1.00 0.00 H new ATOM 0 HA ARG A 28 12.268 4.770 2.677 1.00 0.00 H new ATOM 0 HB2 ARG A 28 11.545 3.203 0.821 1.00 0.00 H new ATOM 0 HB3 ARG A 28 11.172 4.611 -0.154 1.00 0.00 H new ATOM 0 HG2 ARG A 28 13.925 4.260 1.046 1.00 0.00 H new ATOM 0 HG3 ARG A 28 13.486 3.439 -0.438 1.00 0.00 H new ATOM 0 HD2 ARG A 28 12.676 5.819 -1.223 1.00 0.00 H new ATOM 0 HD3 ARG A 28 13.679 6.410 0.088 1.00 0.00 H new ATOM 0 HE ARG A 28 15.304 4.618 -1.346 1.00 0.00 H new ATOM 0 HH11 ARG A 28 13.520 7.603 -1.958 1.00 0.00 H new ATOM 0 HH12 ARG A 28 14.638 8.151 -3.212 1.00 0.00 H new ATOM 0 HH21 ARG A 28 16.735 5.328 -2.957 1.00 0.00 H new ATOM 0 HH22 ARG A 28 16.450 6.868 -3.775 1.00 0.00 H new ATOM 416 N THR A 29 10.654 7.132 1.040 1.00 0.00 N ATOM 417 CA THR A 29 10.670 8.552 0.708 1.00 0.00 C ATOM 418 C THR A 29 9.963 9.374 1.779 1.00 0.00 C ATOM 419 O THR A 29 10.212 10.572 1.920 1.00 0.00 O ATOM 420 CB THR A 29 10.000 8.818 -0.654 1.00 0.00 C ATOM 421 OG1 THR A 29 8.582 8.656 -0.541 1.00 0.00 O ATOM 422 CG2 THR A 29 10.542 7.874 -1.717 1.00 0.00 C ATOM 0 H THR A 29 9.792 6.649 0.786 1.00 0.00 H new ATOM 0 HA THR A 29 11.716 8.853 0.654 1.00 0.00 H new ATOM 0 HB THR A 29 10.225 9.842 -0.952 1.00 0.00 H new ATOM 0 HG1 THR A 29 8.137 9.160 -1.254 1.00 0.00 H new ATOM 0 HG21 THR A 29 10.054 8.080 -2.670 1.00 0.00 H new ATOM 0 HG22 THR A 29 11.617 8.021 -1.820 1.00 0.00 H new ATOM 0 HG23 THR A 29 10.343 6.843 -1.424 1.00 0.00 H new ATOM 430 N ARG A 30 9.082 8.725 2.532 1.00 0.00 N ATOM 431 CA ARG A 30 8.339 9.397 3.590 1.00 0.00 C ATOM 432 C ARG A 30 7.397 10.449 3.010 1.00 0.00 C ATOM 433 O ARG A 30 7.240 11.532 3.571 1.00 0.00 O ATOM 434 CB ARG A 30 9.302 10.052 4.582 1.00 0.00 C ATOM 435 CG ARG A 30 10.309 9.085 5.182 1.00 0.00 C ATOM 436 CD ARG A 30 11.571 9.804 5.635 1.00 0.00 C ATOM 437 NE ARG A 30 12.607 8.871 6.069 1.00 0.00 N ATOM 438 CZ ARG A 30 12.669 8.359 7.293 1.00 0.00 C ATOM 439 NH1 ARG A 30 11.760 8.687 8.200 1.00 0.00 N ATOM 440 NH2 ARG A 30 13.644 7.516 7.611 1.00 0.00 N ATOM 0 H ARG A 30 8.865 7.734 2.429 1.00 0.00 H new ATOM 0 HA ARG A 30 7.743 8.648 4.112 1.00 0.00 H new ATOM 0 HB2 ARG A 30 9.839 10.856 4.078 1.00 0.00 H new ATOM 0 HB3 ARG A 30 8.726 10.509 5.387 1.00 0.00 H new ATOM 0 HG2 ARG A 30 9.859 8.569 6.030 1.00 0.00 H new ATOM 0 HG3 ARG A 30 10.567 8.324 4.446 1.00 0.00 H new ATOM 0 HD2 ARG A 30 11.953 10.415 4.817 1.00 0.00 H new ATOM 0 HD3 ARG A 30 11.328 10.482 6.453 1.00 0.00 H new ATOM 0 HE ARG A 30 13.322 8.597 5.395 1.00 0.00 H new ATOM 0 HH11 ARG A 30 11.010 9.335 7.959 1.00 0.00 H new ATOM 0 HH12 ARG A 30 11.811 8.292 9.139 1.00 0.00 H new ATOM 0 HH21 ARG A 30 14.345 7.262 6.915 1.00 0.00 H new ATOM 0 HH22 ARG A 30 13.692 7.123 8.551 1.00 0.00 H new ATOM 454 N GLU A 31 6.775 10.120 1.883 1.00 0.00 N ATOM 455 CA GLU A 31 5.850 11.036 1.226 1.00 0.00 C ATOM 456 C GLU A 31 4.409 10.559 1.379 1.00 0.00 C ATOM 457 O GLU A 31 4.157 9.463 1.882 1.00 0.00 O ATOM 458 CB GLU A 31 6.199 11.173 -0.257 1.00 0.00 C ATOM 459 CG GLU A 31 7.454 11.990 -0.515 1.00 0.00 C ATOM 460 CD GLU A 31 8.131 11.624 -1.820 1.00 0.00 C ATOM 461 OE1 GLU A 31 7.840 10.534 -2.355 1.00 0.00 O ATOM 462 OE2 GLU A 31 8.953 12.428 -2.308 1.00 0.00 O ATOM 0 H GLU A 31 6.894 9.226 1.406 1.00 0.00 H new ATOM 0 HA GLU A 31 5.944 12.010 1.705 1.00 0.00 H new ATOM 0 HB2 GLU A 31 6.329 10.179 -0.684 1.00 0.00 H new ATOM 0 HB3 GLU A 31 5.361 11.636 -0.777 1.00 0.00 H new ATOM 0 HG2 GLU A 31 7.197 13.049 -0.528 1.00 0.00 H new ATOM 0 HG3 GLU A 31 8.154 11.842 0.307 1.00 0.00 H new ATOM 469 N SER A 32 3.467 11.388 0.942 1.00 0.00 N ATOM 470 CA SER A 32 2.050 11.052 1.034 1.00 0.00 C ATOM 471 C SER A 32 1.348 11.294 -0.299 1.00 0.00 C ATOM 472 O SER A 32 1.287 12.423 -0.785 1.00 0.00 O ATOM 473 CB SER A 32 1.380 11.877 2.134 1.00 0.00 C ATOM 474 OG SER A 32 1.633 13.260 1.960 1.00 0.00 O ATOM 0 H SER A 32 3.658 12.297 0.521 1.00 0.00 H new ATOM 0 HA SER A 32 1.967 9.994 1.282 1.00 0.00 H new ATOM 0 HB2 SER A 32 0.305 11.697 2.124 1.00 0.00 H new ATOM 0 HB3 SER A 32 1.748 11.557 3.109 1.00 0.00 H new ATOM 0 HG SER A 32 1.691 13.464 1.003 1.00 0.00 H new ATOM 480 N ALA A 33 0.819 10.224 -0.884 1.00 0.00 N ATOM 481 CA ALA A 33 0.118 10.318 -2.159 1.00 0.00 C ATOM 482 C ALA A 33 -1.057 9.347 -2.213 1.00 0.00 C ATOM 483 O ALA A 33 -0.920 8.174 -1.865 1.00 0.00 O ATOM 484 CB ALA A 33 1.078 10.054 -3.308 1.00 0.00 C ATOM 0 H ALA A 33 0.863 9.282 -0.495 1.00 0.00 H new ATOM 0 HA ALA A 33 -0.277 11.329 -2.255 1.00 0.00 H new ATOM 0 HB1 ALA A 33 0.542 10.127 -4.254 1.00 0.00 H new ATOM 0 HB2 ALA A 33 1.881 10.791 -3.288 1.00 0.00 H new ATOM 0 HB3 ALA A 33 1.500 9.054 -3.207 1.00 0.00 H new ATOM 490 N TRP A 34 -2.208 9.843 -2.650 1.00 0.00 N ATOM 491 CA TRP A 34 -3.407 9.018 -2.749 1.00 0.00 C ATOM 492 C TRP A 34 -3.078 7.649 -3.335 1.00 0.00 C ATOM 493 O TRP A 34 -3.277 6.621 -2.688 1.00 0.00 O ATOM 494 CB TRP A 34 -4.461 9.715 -3.610 1.00 0.00 C ATOM 495 CG TRP A 34 -4.964 10.994 -3.012 1.00 0.00 C ATOM 496 CD1 TRP A 34 -5.020 12.216 -3.619 1.00 0.00 C ATOM 497 CD2 TRP A 34 -5.480 11.177 -1.689 1.00 0.00 C ATOM 498 NE1 TRP A 34 -5.539 13.149 -2.753 1.00 0.00 N ATOM 499 CE2 TRP A 34 -5.830 12.536 -1.563 1.00 0.00 C ATOM 500 CE3 TRP A 34 -5.683 10.326 -0.599 1.00 0.00 C ATOM 501 CZ2 TRP A 34 -6.370 13.060 -0.391 1.00 0.00 C ATOM 502 CZ3 TRP A 34 -6.219 10.847 0.563 1.00 0.00 C ATOM 503 CH2 TRP A 34 -6.558 12.203 0.660 1.00 0.00 C ATOM 0 H TRP A 34 -2.337 10.812 -2.942 1.00 0.00 H new ATOM 0 HA TRP A 34 -3.805 8.877 -1.744 1.00 0.00 H new ATOM 0 HB2 TRP A 34 -4.038 9.923 -4.593 1.00 0.00 H new ATOM 0 HB3 TRP A 34 -5.302 9.038 -3.762 1.00 0.00 H new ATOM 0 HD1 TRP A 34 -4.703 12.420 -4.631 1.00 0.00 H new ATOM 0 HE1 TRP A 34 -5.684 14.137 -2.962 1.00 0.00 H new ATOM 0 HE3 TRP A 34 -5.425 9.279 -0.664 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 -6.631 14.105 -0.314 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 -6.379 10.198 1.411 1.00 0.00 H new ATOM 0 HH2 TRP A 34 -6.976 12.580 1.582 1.00 0.00 H new ATOM 514 N THR A 35 -2.574 7.643 -4.565 1.00 0.00 N ATOM 515 CA THR A 35 -2.220 6.400 -5.239 1.00 0.00 C ATOM 516 C THR A 35 -0.707 6.209 -5.282 1.00 0.00 C ATOM 517 O THR A 35 0.052 7.179 -5.249 1.00 0.00 O ATOM 518 CB THR A 35 -2.770 6.363 -6.677 1.00 0.00 C ATOM 519 OG1 THR A 35 -2.454 5.108 -7.291 1.00 0.00 O ATOM 520 CG2 THR A 35 -2.192 7.499 -7.507 1.00 0.00 C ATOM 0 H THR A 35 -2.402 8.485 -5.115 1.00 0.00 H new ATOM 0 HA THR A 35 -2.671 5.591 -4.664 1.00 0.00 H new ATOM 0 HB THR A 35 -3.853 6.482 -6.631 1.00 0.00 H new ATOM 0 HG1 THR A 35 -2.809 5.092 -8.204 1.00 0.00 H new ATOM 0 HG21 THR A 35 -2.595 7.452 -8.519 1.00 0.00 H new ATOM 0 HG22 THR A 35 -2.460 8.453 -7.054 1.00 0.00 H new ATOM 0 HG23 THR A 35 -1.107 7.407 -7.544 1.00 0.00 H new