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 Single : A 15 ASN : amide:sc= -0.706 X(o=-0.71,f=-0.37) USER MOD Single : A 16 LYS NZ :NH3+ 155:sc= -0.105 (180deg=-0.531) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.452 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 35:sc= -0.347 USER MOD Single : A 26 ASN : amide:sc= -5.88! C(o=-5.9!,f=-9.6!) USER MOD Single : A 29 THR OG1 : rot 180:sc= -0.472 USER MOD Single : A 32 SER OG : rot 28:sc= 0.119 USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 110 N ILE A 11 6.010 -0.638 -1.496 1.00 0.00 N ATOM 111 CA ILE A 11 6.570 -0.405 -0.170 1.00 0.00 C ATOM 112 C ILE A 11 5.798 0.681 0.570 1.00 0.00 C ATOM 113 O ILE A 11 6.177 1.085 1.670 1.00 0.00 O ATOM 114 CB ILE A 11 8.055 -0.001 -0.250 1.00 0.00 C ATOM 115 CG1 ILE A 11 8.803 -0.916 -1.221 1.00 0.00 C ATOM 116 CG2 ILE A 11 8.692 -0.051 1.131 1.00 0.00 C ATOM 117 CD1 ILE A 11 9.969 -0.241 -1.910 1.00 0.00 C ATOM 0 HA ILE A 11 6.486 -1.344 0.378 1.00 0.00 H new ATOM 0 HB ILE A 11 8.119 1.022 -0.622 1.00 0.00 H new ATOM 0 HG12 ILE A 11 9.167 -1.788 -0.678 1.00 0.00 H new ATOM 0 HG13 ILE A 11 8.106 -1.279 -1.976 1.00 0.00 H new ATOM 0 HG21 ILE A 11 9.741 0.237 1.059 1.00 0.00 H new ATOM 0 HG22 ILE A 11 8.172 0.638 1.797 1.00 0.00 H new ATOM 0 HG23 ILE A 11 8.620 -1.063 1.528 1.00 0.00 H new ATOM 0 HD11 ILE A 11 10.453 -0.948 -2.583 1.00 0.00 H new ATOM 0 HD12 ILE A 11 9.609 0.615 -2.481 1.00 0.00 H new ATOM 0 HD13 ILE A 11 10.687 0.098 -1.163 1.00 0.00 H new ATOM 129 N TRP A 12 4.715 1.148 -0.038 1.00 0.00 N ATOM 130 CA TRP A 12 3.887 2.187 0.564 1.00 0.00 C ATOM 131 C TRP A 12 2.977 1.603 1.639 1.00 0.00 C ATOM 132 O TRP A 12 2.765 0.391 1.696 1.00 0.00 O ATOM 133 CB TRP A 12 3.048 2.885 -0.507 1.00 0.00 C ATOM 134 CG TRP A 12 3.868 3.670 -1.486 1.00 0.00 C ATOM 135 CD1 TRP A 12 4.681 3.168 -2.461 1.00 0.00 C ATOM 136 CD2 TRP A 12 3.955 5.096 -1.582 1.00 0.00 C ATOM 137 NE1 TRP A 12 5.270 4.196 -3.158 1.00 0.00 N ATOM 138 CE2 TRP A 12 4.840 5.388 -2.639 1.00 0.00 C ATOM 139 CE3 TRP A 12 3.373 6.154 -0.880 1.00 0.00 C ATOM 140 CZ2 TRP A 12 5.153 6.694 -3.007 1.00 0.00 C ATOM 141 CZ3 TRP A 12 3.685 7.449 -1.246 1.00 0.00 C ATOM 142 CH2 TRP A 12 4.568 7.711 -2.302 1.00 0.00 C ATOM 0 H TRP A 12 4.389 0.824 -0.948 1.00 0.00 H new ATOM 0 HA TRP A 12 4.548 2.918 1.031 1.00 0.00 H new ATOM 0 HB2 TRP A 12 2.467 2.138 -1.047 1.00 0.00 H new ATOM 0 HB3 TRP A 12 2.336 3.553 -0.022 1.00 0.00 H new ATOM 0 HD1 TRP A 12 4.838 2.117 -2.656 1.00 0.00 H new ATOM 0 HE1 TRP A 12 5.921 4.088 -3.935 1.00 0.00 H new ATOM 0 HE3 TRP A 12 2.691 5.963 -0.065 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 5.834 6.897 -3.820 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 3.241 8.274 -0.709 1.00 0.00 H new ATOM 0 HH2 TRP A 12 4.791 8.735 -2.565 1.00 0.00 H new ATOM 153 N VAL A 13 2.441 2.471 2.491 1.00 0.00 N ATOM 154 CA VAL A 13 1.552 2.041 3.563 1.00 0.00 C ATOM 155 C VAL A 13 0.134 2.552 3.340 1.00 0.00 C ATOM 156 O VAL A 13 -0.067 3.664 2.855 1.00 0.00 O ATOM 157 CB VAL A 13 2.051 2.529 4.936 1.00 0.00 C ATOM 158 CG1 VAL A 13 1.248 1.887 6.057 1.00 0.00 C ATOM 159 CG2 VAL A 13 3.536 2.236 5.098 1.00 0.00 C ATOM 0 H VAL A 13 2.607 3.477 2.459 1.00 0.00 H new ATOM 0 HA VAL A 13 1.548 0.951 3.552 1.00 0.00 H new ATOM 0 HB VAL A 13 1.908 3.608 4.992 1.00 0.00 H new ATOM 0 HG11 VAL A 13 1.616 2.244 7.019 1.00 0.00 H new ATOM 0 HG12 VAL A 13 0.196 2.152 5.949 1.00 0.00 H new ATOM 0 HG13 VAL A 13 1.356 0.803 6.007 1.00 0.00 H new ATOM 0 HG21 VAL A 13 3.872 2.587 6.074 1.00 0.00 H new ATOM 0 HG22 VAL A 13 3.705 1.162 5.021 1.00 0.00 H new ATOM 0 HG23 VAL A 13 4.095 2.749 4.315 1.00 0.00 H new ATOM 169 N GLU A 14 -0.849 1.731 3.699 1.00 0.00 N ATOM 170 CA GLU A 14 -2.251 2.100 3.536 1.00 0.00 C ATOM 171 C GLU A 14 -2.743 2.904 4.736 1.00 0.00 C ATOM 172 O GLU A 14 -2.680 2.441 5.874 1.00 0.00 O ATOM 173 CB GLU A 14 -3.113 0.849 3.357 1.00 0.00 C ATOM 174 CG GLU A 14 -4.486 1.136 2.770 1.00 0.00 C ATOM 175 CD GLU A 14 -5.159 -0.109 2.228 1.00 0.00 C ATOM 176 OE1 GLU A 14 -5.305 -1.086 2.992 1.00 0.00 O ATOM 177 OE2 GLU A 14 -5.542 -0.107 1.039 1.00 0.00 O ATOM 0 H GLU A 14 -0.700 0.807 4.104 1.00 0.00 H new ATOM 0 HA GLU A 14 -2.337 2.721 2.644 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -2.589 0.147 2.709 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -3.235 0.360 4.324 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -5.119 1.582 3.537 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -4.389 1.870 1.970 1.00 0.00 H new ATOM 184 N ASN A 15 -3.235 4.110 4.471 1.00 0.00 N ATOM 185 CA ASN A 15 -3.737 4.980 5.529 1.00 0.00 C ATOM 186 C ASN A 15 -4.966 5.753 5.059 1.00 0.00 C ATOM 187 O ASN A 15 -5.368 5.656 3.900 1.00 0.00 O ATOM 188 CB ASN A 15 -2.648 5.956 5.977 1.00 0.00 C ATOM 189 CG ASN A 15 -1.354 5.252 6.338 1.00 0.00 C ATOM 190 OD1 ASN A 15 -1.225 4.685 7.423 1.00 0.00 O ATOM 191 ND2 ASN A 15 -0.388 5.284 5.427 1.00 0.00 N ATOM 0 H ASN A 15 -3.297 4.507 3.533 1.00 0.00 H new ATOM 0 HA ASN A 15 -4.023 4.354 6.374 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -2.457 6.674 5.180 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -3.003 6.522 6.838 1.00 0.00 H new ATOM 0 HD21 ASN A 15 0.504 4.827 5.614 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -0.539 5.766 4.541 1.00 0.00 H new ATOM 198 N LYS A 16 -5.559 6.520 5.968 1.00 0.00 N ATOM 199 CA LYS A 16 -6.741 7.311 5.648 1.00 0.00 C ATOM 200 C LYS A 16 -6.739 8.627 6.419 1.00 0.00 C ATOM 201 O LYS A 16 -6.760 8.638 7.650 1.00 0.00 O ATOM 202 CB LYS A 16 -8.011 6.521 5.970 1.00 0.00 C ATOM 203 CG LYS A 16 -9.290 7.318 5.774 1.00 0.00 C ATOM 204 CD LYS A 16 -9.922 7.034 4.422 1.00 0.00 C ATOM 205 CE LYS A 16 -10.936 5.902 4.508 1.00 0.00 C ATOM 206 NZ LYS A 16 -12.102 6.266 5.359 1.00 0.00 N ATOM 0 H LYS A 16 -5.240 6.610 6.933 1.00 0.00 H new ATOM 0 HA LYS A 16 -6.720 7.535 4.581 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -8.046 5.633 5.339 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -7.962 6.176 7.003 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -9.998 7.073 6.566 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -9.073 8.383 5.859 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -10.411 7.935 4.051 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -9.145 6.774 3.703 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -11.283 5.648 3.506 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -10.454 5.013 4.914 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -12.928 5.702 5.075 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -11.878 6.074 6.356 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -12.316 7.277 5.241 1.00 0.00 H new ATOM 220 N THR A 17 -6.715 9.736 5.687 1.00 0.00 N ATOM 221 CA THR A 17 -6.710 11.058 6.301 1.00 0.00 C ATOM 222 C THR A 17 -7.846 11.200 7.308 1.00 0.00 C ATOM 223 O THR A 17 -8.832 10.464 7.276 1.00 0.00 O ATOM 224 CB THR A 17 -6.835 12.171 5.243 1.00 0.00 C ATOM 225 OG1 THR A 17 -8.209 12.539 5.080 1.00 0.00 O ATOM 226 CG2 THR A 17 -6.266 11.713 3.908 1.00 0.00 C ATOM 0 H THR A 17 -6.699 9.745 4.667 1.00 0.00 H new ATOM 0 HA THR A 17 -5.755 11.163 6.816 1.00 0.00 H new ATOM 0 HB THR A 17 -6.266 13.035 5.586 1.00 0.00 H new ATOM 0 HG1 THR A 17 -8.280 13.248 4.407 1.00 0.00 H new ATOM 0 HG21 THR A 17 -6.365 12.515 3.176 1.00 0.00 H new ATOM 0 HG22 THR A 17 -5.213 11.460 4.029 1.00 0.00 H new ATOM 0 HG23 THR A 17 -6.812 10.836 3.561 1.00 0.00 H new ATOM 234 N PRO A 18 -7.708 12.170 8.224 1.00 0.00 N ATOM 235 CA PRO A 18 -8.714 12.432 9.257 1.00 0.00 C ATOM 236 C PRO A 18 -9.996 13.024 8.681 1.00 0.00 C ATOM 237 O PRO A 18 -10.908 13.393 9.421 1.00 0.00 O ATOM 238 CB PRO A 18 -8.025 13.444 10.176 1.00 0.00 C ATOM 239 CG PRO A 18 -7.022 14.123 9.307 1.00 0.00 C ATOM 240 CD PRO A 18 -6.559 13.086 8.321 1.00 0.00 C ATOM 0 HA PRO A 18 -9.025 11.518 9.763 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -8.740 14.157 10.587 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -7.546 12.950 11.021 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -7.464 14.978 8.795 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -6.187 14.501 9.897 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -6.316 13.530 7.355 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -5.663 12.572 8.670 1.00 0.00 H new ATOM 248 N ASP A 19 -10.059 13.112 7.357 1.00 0.00 N ATOM 249 CA ASP A 19 -11.230 13.658 6.681 1.00 0.00 C ATOM 250 C ASP A 19 -12.103 12.540 6.120 1.00 0.00 C ATOM 251 O ASP A 19 -13.329 12.640 6.113 1.00 0.00 O ATOM 252 CB ASP A 19 -10.802 14.601 5.555 1.00 0.00 C ATOM 253 CG ASP A 19 -9.960 15.757 6.059 1.00 0.00 C ATOM 254 OD1 ASP A 19 -10.544 16.766 6.507 1.00 0.00 O ATOM 255 OD2 ASP A 19 -8.717 15.653 6.004 1.00 0.00 O ATOM 0 H ASP A 19 -9.312 12.812 6.730 1.00 0.00 H new ATOM 0 HA ASP A 19 -11.813 14.219 7.412 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -10.237 14.041 4.810 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -11.688 14.991 5.055 1.00 0.00 H new ATOM 260 N GLY A 20 -11.462 11.475 5.649 1.00 0.00 N ATOM 261 CA GLY A 20 -12.198 10.354 5.091 1.00 0.00 C ATOM 262 C GLY A 20 -11.708 9.970 3.709 1.00 0.00 C ATOM 263 O GLY A 20 -12.497 9.580 2.848 1.00 0.00 O ATOM 0 H GLY A 20 -10.448 11.368 5.643 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -12.107 9.496 5.757 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -13.257 10.607 5.040 1.00 0.00 H new ATOM 267 N LYS A 21 -10.401 10.081 3.494 1.00 0.00 N ATOM 268 CA LYS A 21 -9.806 9.743 2.207 1.00 0.00 C ATOM 269 C LYS A 21 -8.592 8.838 2.389 1.00 0.00 C ATOM 270 O LYS A 21 -7.648 9.183 3.101 1.00 0.00 O ATOM 271 CB LYS A 21 -9.398 11.016 1.460 1.00 0.00 C ATOM 272 CG LYS A 21 -10.578 11.820 0.941 1.00 0.00 C ATOM 273 CD LYS A 21 -11.035 12.857 1.953 1.00 0.00 C ATOM 274 CE LYS A 21 -10.313 14.181 1.759 1.00 0.00 C ATOM 275 NZ LYS A 21 -11.043 15.079 0.822 1.00 0.00 N ATOM 0 H LYS A 21 -9.734 10.403 4.195 1.00 0.00 H new ATOM 0 HA LYS A 21 -10.552 9.207 1.620 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -8.806 11.644 2.125 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -8.756 10.746 0.622 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -10.301 12.316 0.011 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -11.404 11.147 0.710 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -12.110 13.010 1.858 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -10.854 12.487 2.962 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -10.199 14.677 2.723 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -9.310 13.995 1.376 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -10.519 15.971 0.716 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -11.130 14.616 -0.105 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -11.991 15.278 1.200 1.00 0.00 H new ATOM 289 N VAL A 22 -8.622 7.678 1.741 1.00 0.00 N ATOM 290 CA VAL A 22 -7.522 6.724 1.829 1.00 0.00 C ATOM 291 C VAL A 22 -6.334 7.175 0.988 1.00 0.00 C ATOM 292 O VAL A 22 -6.492 7.569 -0.168 1.00 0.00 O ATOM 293 CB VAL A 22 -7.958 5.320 1.370 1.00 0.00 C ATOM 294 CG1 VAL A 22 -6.749 4.492 0.962 1.00 0.00 C ATOM 295 CG2 VAL A 22 -8.748 4.622 2.467 1.00 0.00 C ATOM 0 H VAL A 22 -9.396 7.376 1.149 1.00 0.00 H new ATOM 0 HA VAL A 22 -7.225 6.680 2.877 1.00 0.00 H new ATOM 0 HB VAL A 22 -8.606 5.426 0.500 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -7.077 3.503 0.641 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -6.230 4.987 0.141 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -6.073 4.392 1.811 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -9.048 3.631 2.125 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -8.127 4.526 3.358 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -9.636 5.208 2.705 1.00 0.00 H new ATOM 305 N TYR A 23 -5.144 7.115 1.574 1.00 0.00 N ATOM 306 CA TYR A 23 -3.927 7.519 0.879 1.00 0.00 C ATOM 307 C TYR A 23 -2.806 6.511 1.112 1.00 0.00 C ATOM 308 O TYR A 23 -2.972 5.540 1.852 1.00 0.00 O ATOM 309 CB TYR A 23 -3.485 8.907 1.346 1.00 0.00 C ATOM 310 CG TYR A 23 -3.084 8.956 2.804 1.00 0.00 C ATOM 311 CD1 TYR A 23 -4.022 8.761 3.809 1.00 0.00 C ATOM 312 CD2 TYR A 23 -1.767 9.196 3.174 1.00 0.00 C ATOM 313 CE1 TYR A 23 -3.660 8.805 5.142 1.00 0.00 C ATOM 314 CE2 TYR A 23 -1.395 9.241 4.504 1.00 0.00 C ATOM 315 CZ TYR A 23 -2.346 9.046 5.485 1.00 0.00 C ATOM 316 OH TYR A 23 -1.980 9.090 6.811 1.00 0.00 O ATOM 0 H TYR A 23 -4.996 6.790 2.529 1.00 0.00 H new ATOM 0 HA TYR A 23 -4.143 7.554 -0.189 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -2.644 9.236 0.735 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -4.297 9.614 1.177 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -5.052 8.572 3.545 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -1.021 9.350 2.409 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -4.402 8.651 5.911 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -0.366 9.428 4.774 1.00 0.00 H new ATOM 0 HH TYR A 23 -1.019 9.269 6.879 1.00 0.00 H new ATOM 326 N TYR A 24 -1.665 6.748 0.475 1.00 0.00 N ATOM 327 CA TYR A 24 -0.516 5.861 0.610 1.00 0.00 C ATOM 328 C TYR A 24 0.719 6.634 1.062 1.00 0.00 C ATOM 329 O TYR A 24 1.030 7.699 0.528 1.00 0.00 O ATOM 330 CB TYR A 24 -0.232 5.155 -0.717 1.00 0.00 C ATOM 331 CG TYR A 24 -1.335 4.217 -1.153 1.00 0.00 C ATOM 332 CD1 TYR A 24 -1.825 3.242 -0.292 1.00 0.00 C ATOM 333 CD2 TYR A 24 -1.888 4.307 -2.423 1.00 0.00 C ATOM 334 CE1 TYR A 24 -2.831 2.382 -0.685 1.00 0.00 C ATOM 335 CE2 TYR A 24 -2.896 3.452 -2.826 1.00 0.00 C ATOM 336 CZ TYR A 24 -3.365 2.492 -1.953 1.00 0.00 C ATOM 337 OH TYR A 24 -4.369 1.638 -2.349 1.00 0.00 O ATOM 0 H TYR A 24 -1.511 7.547 -0.140 1.00 0.00 H new ATOM 0 HA TYR A 24 -0.753 5.114 1.368 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -0.077 5.906 -1.492 1.00 0.00 H new ATOM 0 HB3 TYR A 24 0.697 4.593 -0.628 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -1.411 3.156 0.702 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -1.524 5.058 -3.108 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -3.198 1.628 -0.004 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -3.314 3.535 -3.818 1.00 0.00 H new ATOM 0 HH TYR A 24 -4.634 1.849 -3.269 1.00 0.00 H new ATOM 347 N TYR A 25 1.422 6.089 2.049 1.00 0.00 N ATOM 348 CA TYR A 25 2.622 6.728 2.576 1.00 0.00 C ATOM 349 C TYR A 25 3.862 5.891 2.272 1.00 0.00 C ATOM 350 O TYR A 25 3.912 4.701 2.581 1.00 0.00 O ATOM 351 CB TYR A 25 2.493 6.938 4.086 1.00 0.00 C ATOM 352 CG TYR A 25 3.797 7.300 4.760 1.00 0.00 C ATOM 353 CD1 TYR A 25 4.709 6.317 5.123 1.00 0.00 C ATOM 354 CD2 TYR A 25 4.117 8.624 5.033 1.00 0.00 C ATOM 355 CE1 TYR A 25 5.902 6.643 5.741 1.00 0.00 C ATOM 356 CE2 TYR A 25 5.307 8.959 5.648 1.00 0.00 C ATOM 357 CZ TYR A 25 6.196 7.965 6.002 1.00 0.00 C ATOM 358 OH TYR A 25 7.383 8.293 6.616 1.00 0.00 O ATOM 0 H TYR A 25 1.181 5.206 2.500 1.00 0.00 H new ATOM 0 HA TYR A 25 2.730 7.697 2.089 1.00 0.00 H new ATOM 0 HB2 TYR A 25 1.765 7.727 4.274 1.00 0.00 H new ATOM 0 HB3 TYR A 25 2.100 6.028 4.539 1.00 0.00 H new ATOM 0 HD1 TYR A 25 4.482 5.281 4.919 1.00 0.00 H new ATOM 0 HD2 TYR A 25 3.423 9.405 4.759 1.00 0.00 H new ATOM 0 HE1 TYR A 25 6.600 5.867 6.018 1.00 0.00 H new ATOM 0 HE2 TYR A 25 5.541 9.994 5.851 1.00 0.00 H new ATOM 0 HH TYR A 25 8.086 7.679 6.317 1.00 0.00 H new ATOM 368 N ASN A 26 4.860 6.523 1.664 1.00 0.00 N ATOM 369 CA ASN A 26 6.100 5.839 1.318 1.00 0.00 C ATOM 370 C ASN A 26 7.058 5.816 2.505 1.00 0.00 C ATOM 371 O ASN A 26 7.266 6.831 3.168 1.00 0.00 O ATOM 372 CB ASN A 26 6.768 6.522 0.122 1.00 0.00 C ATOM 373 CG ASN A 26 7.568 5.553 -0.725 1.00 0.00 C ATOM 374 OD1 ASN A 26 8.734 5.798 -1.035 1.00 0.00 O ATOM 375 ND2 ASN A 26 6.944 4.443 -1.104 1.00 0.00 N ATOM 0 H ASN A 26 4.834 7.508 1.401 1.00 0.00 H new ATOM 0 HA ASN A 26 5.856 4.811 1.051 1.00 0.00 H new ATOM 0 HB2 ASN A 26 6.005 6.995 -0.496 1.00 0.00 H new ATOM 0 HB3 ASN A 26 7.425 7.315 0.480 1.00 0.00 H new ATOM 0 HD21 ASN A 26 7.432 3.753 -1.675 1.00 0.00 H new ATOM 0 HD22 ASN A 26 5.977 4.281 -0.824 1.00 0.00 H new ATOM 382 N ALA A 27 7.640 4.649 2.766 1.00 0.00 N ATOM 383 CA ALA A 27 8.578 4.494 3.870 1.00 0.00 C ATOM 384 C ALA A 27 9.999 4.835 3.435 1.00 0.00 C ATOM 385 O ALA A 27 10.886 5.023 4.269 1.00 0.00 O ATOM 386 CB ALA A 27 8.518 3.076 4.418 1.00 0.00 C ATOM 0 H ALA A 27 7.478 3.798 2.228 1.00 0.00 H new ATOM 0 HA ALA A 27 8.291 5.189 4.659 1.00 0.00 H new ATOM 0 HB1 ALA A 27 9.224 2.974 5.242 1.00 0.00 H new ATOM 0 HB2 ALA A 27 7.510 2.866 4.776 1.00 0.00 H new ATOM 0 HB3 ALA A 27 8.777 2.370 3.629 1.00 0.00 H new ATOM 392 N ARG A 28 10.210 4.913 2.126 1.00 0.00 N ATOM 393 CA ARG A 28 11.524 5.231 1.581 1.00 0.00 C ATOM 394 C ARG A 28 11.750 6.740 1.546 1.00 0.00 C ATOM 395 O ARG A 28 12.799 7.232 1.963 1.00 0.00 O ATOM 396 CB ARG A 28 11.670 4.650 0.172 1.00 0.00 C ATOM 397 CG ARG A 28 13.036 4.893 -0.448 1.00 0.00 C ATOM 398 CD ARG A 28 13.110 6.254 -1.120 1.00 0.00 C ATOM 399 NE ARG A 28 14.296 6.386 -1.962 1.00 0.00 N ATOM 400 CZ ARG A 28 15.531 6.477 -1.481 1.00 0.00 C ATOM 401 NH1 ARG A 28 15.740 6.449 -0.172 1.00 0.00 N ATOM 402 NH2 ARG A 28 16.560 6.595 -2.310 1.00 0.00 N ATOM 0 H ARG A 28 9.487 4.760 1.422 1.00 0.00 H new ATOM 0 HA ARG A 28 12.276 4.784 2.232 1.00 0.00 H new ATOM 0 HB2 ARG A 28 11.483 3.577 0.209 1.00 0.00 H new ATOM 0 HB3 ARG A 28 10.905 5.084 -0.472 1.00 0.00 H new ATOM 0 HG2 ARG A 28 13.804 4.825 0.323 1.00 0.00 H new ATOM 0 HG3 ARG A 28 13.248 4.113 -1.179 1.00 0.00 H new ATOM 0 HD2 ARG A 28 12.217 6.408 -1.725 1.00 0.00 H new ATOM 0 HD3 ARG A 28 13.118 7.034 -0.359 1.00 0.00 H new ATOM 0 HE ARG A 28 14.169 6.410 -2.974 1.00 0.00 H new ATOM 0 HH11 ARG A 28 14.951 6.357 0.469 1.00 0.00 H new ATOM 0 HH12 ARG A 28 16.689 6.519 0.194 1.00 0.00 H new ATOM 0 HH21 ARG A 28 16.403 6.616 -3.318 1.00 0.00 H new ATOM 0 HH22 ARG A 28 17.508 6.665 -1.940 1.00 0.00 H new ATOM 416 N THR A 29 10.757 7.470 1.046 1.00 0.00 N ATOM 417 CA THR A 29 10.847 8.922 0.956 1.00 0.00 C ATOM 418 C THR A 29 10.140 9.590 2.128 1.00 0.00 C ATOM 419 O THR A 29 10.381 10.761 2.425 1.00 0.00 O ATOM 420 CB THR A 29 10.239 9.441 -0.360 1.00 0.00 C ATOM 421 OG1 THR A 29 8.829 9.639 -0.203 1.00 0.00 O ATOM 422 CG2 THR A 29 10.494 8.464 -1.498 1.00 0.00 C ATOM 0 H THR A 29 9.882 7.079 0.697 1.00 0.00 H new ATOM 0 HA THR A 29 11.907 9.176 0.983 1.00 0.00 H new ATOM 0 HB THR A 29 10.715 10.391 -0.604 1.00 0.00 H new ATOM 0 HG1 THR A 29 8.450 9.971 -1.043 1.00 0.00 H new ATOM 0 HG21 THR A 29 10.055 8.853 -2.417 1.00 0.00 H new ATOM 0 HG22 THR A 29 11.568 8.337 -1.635 1.00 0.00 H new ATOM 0 HG23 THR A 29 10.042 7.501 -1.259 1.00 0.00 H new ATOM 430 N ARG A 30 9.267 8.840 2.793 1.00 0.00 N ATOM 431 CA ARG A 30 8.524 9.362 3.933 1.00 0.00 C ATOM 432 C ARG A 30 7.539 10.441 3.493 1.00 0.00 C ATOM 433 O ARG A 30 7.341 11.435 4.191 1.00 0.00 O ATOM 434 CB ARG A 30 9.485 9.929 4.979 1.00 0.00 C ATOM 435 CG ARG A 30 10.665 9.018 5.279 1.00 0.00 C ATOM 436 CD ARG A 30 11.870 9.810 5.762 1.00 0.00 C ATOM 437 NE ARG A 30 12.294 10.812 4.788 1.00 0.00 N ATOM 438 CZ ARG A 30 11.882 12.075 4.807 1.00 0.00 C ATOM 439 NH1 ARG A 30 11.042 12.489 5.746 1.00 0.00 N ATOM 440 NH2 ARG A 30 12.313 12.929 3.886 1.00 0.00 N ATOM 0 H ARG A 30 9.057 7.869 2.562 1.00 0.00 H new ATOM 0 HA ARG A 30 7.961 8.540 4.375 1.00 0.00 H new ATOM 0 HB2 ARG A 30 9.859 10.892 4.632 1.00 0.00 H new ATOM 0 HB3 ARG A 30 8.936 10.114 5.902 1.00 0.00 H new ATOM 0 HG2 ARG A 30 10.380 8.289 6.037 1.00 0.00 H new ATOM 0 HG3 ARG A 30 10.931 8.458 4.382 1.00 0.00 H new ATOM 0 HD2 ARG A 30 11.627 10.301 6.704 1.00 0.00 H new ATOM 0 HD3 ARG A 30 12.696 9.127 5.962 1.00 0.00 H new ATOM 0 HE ARG A 30 12.942 10.527 4.053 1.00 0.00 H new ATOM 0 HH11 ARG A 30 10.710 11.837 6.457 1.00 0.00 H new ATOM 0 HH12 ARG A 30 10.728 13.459 5.757 1.00 0.00 H new ATOM 0 HH21 ARG A 30 12.961 12.616 3.163 1.00 0.00 H new ATOM 0 HH22 ARG A 30 11.996 13.898 3.901 1.00 0.00 H new ATOM 454 N GLU A 31 6.926 10.238 2.331 1.00 0.00 N ATOM 455 CA GLU A 31 5.964 11.195 1.798 1.00 0.00 C ATOM 456 C GLU A 31 4.558 10.603 1.783 1.00 0.00 C ATOM 457 O GLU A 31 4.369 9.419 2.064 1.00 0.00 O ATOM 458 CB GLU A 31 6.364 11.621 0.384 1.00 0.00 C ATOM 459 CG GLU A 31 7.382 12.749 0.353 1.00 0.00 C ATOM 460 CD GLU A 31 6.897 13.993 1.072 1.00 0.00 C ATOM 461 OE1 GLU A 31 5.948 14.634 0.575 1.00 0.00 O ATOM 462 OE2 GLU A 31 7.466 14.324 2.133 1.00 0.00 O ATOM 0 H GLU A 31 7.078 9.420 1.741 1.00 0.00 H new ATOM 0 HA GLU A 31 5.964 12.070 2.448 1.00 0.00 H new ATOM 0 HB2 GLU A 31 6.773 10.759 -0.144 1.00 0.00 H new ATOM 0 HB3 GLU A 31 5.472 11.933 -0.158 1.00 0.00 H new ATOM 0 HG2 GLU A 31 8.310 12.408 0.811 1.00 0.00 H new ATOM 0 HG3 GLU A 31 7.611 12.999 -0.683 1.00 0.00 H new ATOM 469 N SER A 32 3.574 11.434 1.456 1.00 0.00 N ATOM 470 CA SER A 32 2.185 10.995 1.408 1.00 0.00 C ATOM 471 C SER A 32 1.564 11.298 0.049 1.00 0.00 C ATOM 472 O SER A 32 1.571 12.441 -0.407 1.00 0.00 O ATOM 473 CB SER A 32 1.375 11.674 2.514 1.00 0.00 C ATOM 474 OG SER A 32 1.566 13.079 2.497 1.00 0.00 O ATOM 0 H SER A 32 3.713 12.416 1.220 1.00 0.00 H new ATOM 0 HA SER A 32 2.166 9.916 1.563 1.00 0.00 H new ATOM 0 HB2 SER A 32 0.317 11.446 2.386 1.00 0.00 H new ATOM 0 HB3 SER A 32 1.672 11.275 3.484 1.00 0.00 H new ATOM 0 HG SER A 32 1.782 13.369 1.586 1.00 0.00 H new ATOM 480 N ALA A 33 1.029 10.265 -0.595 1.00 0.00 N ATOM 481 CA ALA A 33 0.404 10.421 -1.902 1.00 0.00 C ATOM 482 C ALA A 33 -0.826 9.528 -2.031 1.00 0.00 C ATOM 483 O ALA A 33 -0.761 8.326 -1.773 1.00 0.00 O ATOM 484 CB ALA A 33 1.402 10.109 -3.006 1.00 0.00 C ATOM 0 H ALA A 33 1.016 9.312 -0.232 1.00 0.00 H new ATOM 0 HA ALA A 33 0.082 11.458 -2.002 1.00 0.00 H new ATOM 0 HB1 ALA A 33 0.921 10.230 -3.976 1.00 0.00 H new ATOM 0 HB2 ALA A 33 2.249 10.791 -2.934 1.00 0.00 H new ATOM 0 HB3 ALA A 33 1.752 9.082 -2.900 1.00 0.00 H new ATOM 490 N TRP A 34 -1.943 10.123 -2.431 1.00 0.00 N ATOM 491 CA TRP A 34 -3.188 9.381 -2.594 1.00 0.00 C ATOM 492 C TRP A 34 -2.928 8.010 -3.209 1.00 0.00 C ATOM 493 O TRP A 34 -3.188 6.979 -2.587 1.00 0.00 O ATOM 494 CB TRP A 34 -4.166 10.169 -3.468 1.00 0.00 C ATOM 495 CG TRP A 34 -4.714 11.389 -2.793 1.00 0.00 C ATOM 496 CD1 TRP A 34 -4.724 12.663 -3.285 1.00 0.00 C ATOM 497 CD2 TRP A 34 -5.333 11.450 -1.503 1.00 0.00 C ATOM 498 NE1 TRP A 34 -5.310 13.513 -2.378 1.00 0.00 N ATOM 499 CE2 TRP A 34 -5.693 12.793 -1.277 1.00 0.00 C ATOM 500 CE3 TRP A 34 -5.619 10.501 -0.518 1.00 0.00 C ATOM 501 CZ2 TRP A 34 -6.323 13.207 -0.107 1.00 0.00 C ATOM 502 CZ3 TRP A 34 -6.244 10.914 0.643 1.00 0.00 C ATOM 503 CH2 TRP A 34 -6.591 12.257 0.841 1.00 0.00 C ATOM 0 H TRP A 34 -2.013 11.117 -2.649 1.00 0.00 H new ATOM 0 HA TRP A 34 -3.628 9.238 -1.607 1.00 0.00 H new ATOM 0 HB2 TRP A 34 -3.662 10.467 -4.388 1.00 0.00 H new ATOM 0 HB3 TRP A 34 -4.992 9.518 -3.754 1.00 0.00 H new ATOM 0 HD1 TRP A 34 -4.329 12.959 -4.246 1.00 0.00 H new ATOM 0 HE1 TRP A 34 -5.439 14.517 -2.504 1.00 0.00 H new ATOM 0 HE3 TRP A 34 -5.356 9.463 -0.662 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 -6.591 14.242 0.047 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 -6.469 10.189 1.411 1.00 0.00 H new ATOM 0 HH2 TRP A 34 -7.079 12.548 1.759 1.00 0.00 H new ATOM 514 N THR A 35 -2.415 8.003 -4.436 1.00 0.00 N ATOM 515 CA THR A 35 -2.121 6.759 -5.135 1.00 0.00 C ATOM 516 C THR A 35 -0.618 6.516 -5.217 1.00 0.00 C ATOM 517 O THR A 35 0.179 7.447 -5.099 1.00 0.00 O ATOM 518 CB THR A 35 -2.708 6.764 -6.559 1.00 0.00 C ATOM 519 OG1 THR A 35 -2.611 5.454 -7.132 1.00 0.00 O ATOM 520 CG2 THR A 35 -1.978 7.764 -7.442 1.00 0.00 C ATOM 0 H THR A 35 -2.195 8.846 -4.966 1.00 0.00 H new ATOM 0 HA THR A 35 -2.584 5.956 -4.561 1.00 0.00 H new ATOM 0 HB THR A 35 -3.756 7.057 -6.496 1.00 0.00 H new ATOM 0 HG1 THR A 35 -2.988 5.464 -8.037 1.00 0.00 H new ATOM 0 HG21 THR A 35 -2.410 7.749 -8.443 1.00 0.00 H new ATOM 0 HG22 THR A 35 -2.077 8.763 -7.019 1.00 0.00 H new ATOM 0 HG23 THR A 35 -0.923 7.497 -7.499 1.00 0.00 H new