USER MOD reduce.3.24.130724 H: found=0, std=0, add=184, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 183 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 13 ASN : amide:sc= 0.814 K(o=2,f=-6.4!) USER MOD Set 1.2: A 15 THR OG1 : rot 74:sc= 1.21 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 MET CE :methyl -168:sc=-0.00149 (180deg=-0.157) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 ASN : amide:sc= 0.921 K(o=0.92,f=-7!) USER MOD Single : A 21 HIS : no HD1:sc= -0.0353 X(o=-0.035,f=-0.25) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= -0.139 X(o=-0.14,f=-0.14) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= 0.159 K(o=0.16,f=-1.7) USER MOD ----------------------------------------------------------------- ATOM 72 N GLY A 5 -7.067 -10.166 -3.086 1.00 0.00 N ATOM 73 CA GLY A 5 -5.652 -10.476 -3.318 1.00 0.00 C ATOM 74 C GLY A 5 -4.638 -9.464 -2.766 1.00 0.00 C ATOM 75 O GLY A 5 -3.467 -9.821 -2.626 1.00 0.00 O ATOM 0 HA2 GLY A 5 -5.438 -11.450 -2.878 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -5.493 -10.569 -4.392 1.00 0.00 H new ATOM 79 N TRP A 6 -5.040 -8.233 -2.431 1.00 0.00 N ATOM 80 CA TRP A 6 -4.139 -7.199 -1.899 1.00 0.00 C ATOM 81 C TRP A 6 -3.697 -7.435 -0.444 1.00 0.00 C ATOM 82 O TRP A 6 -4.506 -7.790 0.415 1.00 0.00 O ATOM 83 CB TRP A 6 -4.754 -5.802 -2.053 1.00 0.00 C ATOM 84 CG TRP A 6 -4.871 -5.277 -3.451 1.00 0.00 C ATOM 85 CD1 TRP A 6 -5.938 -5.459 -4.259 1.00 0.00 C ATOM 86 CD2 TRP A 6 -3.827 -4.712 -4.306 1.00 0.00 C ATOM 87 NE1 TRP A 6 -5.675 -4.942 -5.512 1.00 0.00 N ATOM 88 CE2 TRP A 6 -4.373 -4.505 -5.609 1.00 0.00 C ATOM 89 CE3 TRP A 6 -2.473 -4.357 -4.117 1.00 0.00 C ATOM 90 CZ2 TRP A 6 -3.616 -3.994 -6.672 1.00 0.00 C ATOM 91 CZ3 TRP A 6 -1.711 -3.813 -5.170 1.00 0.00 C ATOM 92 CH2 TRP A 6 -2.276 -3.637 -6.447 1.00 0.00 C ATOM 0 H TRP A 6 -6.007 -7.922 -2.521 1.00 0.00 H new ATOM 0 HA TRP A 6 -3.233 -7.267 -2.502 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -5.749 -5.816 -1.609 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -4.156 -5.099 -1.473 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -6.861 -5.938 -3.968 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -6.357 -4.890 -6.268 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -2.015 -4.505 -3.150 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -4.057 -3.876 -7.651 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -0.684 -3.528 -4.996 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -1.682 -3.229 -7.251 1.00 0.00 H new ATOM 103 N GLU A 7 -2.419 -7.179 -0.156 1.00 0.00 N ATOM 104 CA GLU A 7 -1.808 -7.233 1.180 1.00 0.00 C ATOM 105 C GLU A 7 -0.614 -6.263 1.293 1.00 0.00 C ATOM 106 O GLU A 7 0.038 -5.943 0.293 1.00 0.00 O ATOM 107 CB GLU A 7 -1.432 -8.697 1.502 1.00 0.00 C ATOM 108 CG GLU A 7 -0.579 -8.999 2.750 1.00 0.00 C ATOM 109 CD GLU A 7 -1.135 -8.500 4.102 1.00 0.00 C ATOM 110 OE1 GLU A 7 -1.943 -7.542 4.147 1.00 0.00 O ATOM 111 OE2 GLU A 7 -0.735 -9.047 5.157 1.00 0.00 O ATOM 0 H GLU A 7 -1.749 -6.916 -0.879 1.00 0.00 H new ATOM 0 HA GLU A 7 -2.526 -6.897 1.928 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -2.360 -9.261 1.595 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -0.901 -9.097 0.638 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -0.440 -10.078 2.816 1.00 0.00 H new ATOM 0 HG3 GLU A 7 0.408 -8.559 2.604 1.00 0.00 H new ATOM 118 N LYS A 8 -0.316 -5.779 2.507 1.00 0.00 N ATOM 119 CA LYS A 8 0.836 -4.901 2.785 1.00 0.00 C ATOM 120 C LYS A 8 2.194 -5.561 2.530 1.00 0.00 C ATOM 121 O LYS A 8 2.396 -6.753 2.782 1.00 0.00 O ATOM 122 CB LYS A 8 0.777 -4.322 4.208 1.00 0.00 C ATOM 123 CG LYS A 8 -0.204 -3.146 4.270 1.00 0.00 C ATOM 124 CD LYS A 8 -0.341 -2.546 5.677 1.00 0.00 C ATOM 125 CE LYS A 8 0.927 -1.787 6.097 1.00 0.00 C ATOM 126 NZ LYS A 8 0.786 -1.200 7.455 1.00 0.00 N ATOM 0 H LYS A 8 -0.873 -5.987 3.336 1.00 0.00 H new ATOM 0 HA LYS A 8 0.751 -4.084 2.068 1.00 0.00 H new ATOM 0 HB2 LYS A 8 0.469 -5.097 4.910 1.00 0.00 H new ATOM 0 HB3 LYS A 8 1.770 -3.991 4.514 1.00 0.00 H new ATOM 0 HG2 LYS A 8 0.127 -2.369 3.581 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -1.183 -3.480 3.927 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -1.195 -1.870 5.703 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -0.543 -3.342 6.394 1.00 0.00 H new ATOM 0 HE2 LYS A 8 1.781 -2.465 6.079 1.00 0.00 H new ATOM 0 HE3 LYS A 8 1.134 -0.995 5.377 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 1.659 -0.695 7.707 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -0.014 -0.535 7.464 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 0.613 -1.959 8.145 1.00 0.00 H new ATOM 140 N ARG A 9 3.142 -4.754 2.061 1.00 0.00 N ATOM 141 CA ARG A 9 4.526 -5.127 1.730 1.00 0.00 C ATOM 142 C ARG A 9 5.468 -3.951 2.043 1.00 0.00 C ATOM 143 O ARG A 9 5.010 -2.819 2.196 1.00 0.00 O ATOM 144 CB ARG A 9 4.537 -5.545 0.243 1.00 0.00 C ATOM 145 CG ARG A 9 5.745 -6.386 -0.188 1.00 0.00 C ATOM 146 CD ARG A 9 5.755 -7.806 0.401 1.00 0.00 C ATOM 147 NE ARG A 9 4.906 -8.741 -0.367 1.00 0.00 N ATOM 148 CZ ARG A 9 3.794 -9.342 0.022 1.00 0.00 C ATOM 149 NH1 ARG A 9 3.325 -10.338 -0.673 1.00 0.00 N ATOM 150 NH2 ARG A 9 3.123 -9.000 1.084 1.00 0.00 N ATOM 0 H ARG A 9 2.961 -3.765 1.890 1.00 0.00 H new ATOM 0 HA ARG A 9 4.886 -5.964 2.328 1.00 0.00 H new ATOM 0 HB2 ARG A 9 3.628 -6.109 0.034 1.00 0.00 H new ATOM 0 HB3 ARG A 9 4.503 -4.645 -0.371 1.00 0.00 H new ATOM 0 HG2 ARG A 9 5.759 -6.454 -1.276 1.00 0.00 H new ATOM 0 HG3 ARG A 9 6.659 -5.872 0.111 1.00 0.00 H new ATOM 0 HD2 ARG A 9 6.778 -8.181 0.420 1.00 0.00 H new ATOM 0 HD3 ARG A 9 5.409 -7.770 1.434 1.00 0.00 H new ATOM 0 HE ARG A 9 5.217 -8.949 -1.316 1.00 0.00 H new ATOM 0 HH11 ARG A 9 3.815 -10.650 -1.512 1.00 0.00 H new ATOM 0 HH12 ARG A 9 2.468 -10.806 -0.379 1.00 0.00 H new ATOM 0 HH21 ARG A 9 3.449 -8.230 1.667 1.00 0.00 H new ATOM 0 HH22 ARG A 9 2.271 -9.503 1.333 1.00 0.00 H new ATOM 164 N MET A 10 6.777 -4.189 2.159 1.00 0.00 N ATOM 165 CA MET A 10 7.741 -3.130 2.496 1.00 0.00 C ATOM 166 C MET A 10 9.169 -3.405 2.008 1.00 0.00 C ATOM 167 O MET A 10 9.665 -4.533 2.050 1.00 0.00 O ATOM 168 CB MET A 10 7.729 -2.807 4.003 1.00 0.00 C ATOM 169 CG MET A 10 8.173 -3.970 4.902 1.00 0.00 C ATOM 170 SD MET A 10 8.203 -3.587 6.677 1.00 0.00 S ATOM 171 CE MET A 10 9.585 -2.410 6.743 1.00 0.00 C ATOM 0 H MET A 10 7.198 -5.108 2.025 1.00 0.00 H new ATOM 0 HA MET A 10 7.400 -2.252 1.948 1.00 0.00 H new ATOM 0 HB2 MET A 10 8.381 -1.953 4.185 1.00 0.00 H new ATOM 0 HB3 MET A 10 6.722 -2.505 4.290 1.00 0.00 H new ATOM 0 HG2 MET A 10 7.504 -4.815 4.738 1.00 0.00 H new ATOM 0 HG3 MET A 10 9.169 -4.288 4.596 1.00 0.00 H new ATOM 0 HE1 MET A 10 9.871 -2.243 7.781 1.00 0.00 H new ATOM 0 HE2 MET A 10 10.435 -2.815 6.193 1.00 0.00 H new ATOM 0 HE3 MET A 10 9.280 -1.465 6.294 1.00 0.00 H new ATOM 181 N PHE A 11 9.817 -2.344 1.527 1.00 0.00 N ATOM 182 CA PHE A 11 11.229 -2.294 1.153 1.00 0.00 C ATOM 183 C PHE A 11 12.213 -2.334 2.334 1.00 0.00 C ATOM 184 O PHE A 11 11.877 -1.912 3.445 1.00 0.00 O ATOM 185 CB PHE A 11 11.470 -1.076 0.247 1.00 0.00 C ATOM 186 CG PHE A 11 10.823 -1.169 -1.122 1.00 0.00 C ATOM 187 CD1 PHE A 11 11.345 -2.054 -2.085 1.00 0.00 C ATOM 188 CD2 PHE A 11 9.704 -0.371 -1.440 1.00 0.00 C ATOM 189 CE1 PHE A 11 10.755 -2.143 -3.358 1.00 0.00 C ATOM 190 CE2 PHE A 11 9.117 -0.461 -2.715 1.00 0.00 C ATOM 191 CZ PHE A 11 9.640 -1.345 -3.674 1.00 0.00 C ATOM 0 H PHE A 11 9.346 -1.451 1.381 1.00 0.00 H new ATOM 0 HA PHE A 11 11.442 -3.213 0.607 1.00 0.00 H new ATOM 0 HB2 PHE A 11 11.096 -0.185 0.751 1.00 0.00 H new ATOM 0 HB3 PHE A 11 12.544 -0.942 0.118 1.00 0.00 H new ATOM 0 HD1 PHE A 11 12.202 -2.666 -1.845 1.00 0.00 H new ATOM 0 HD2 PHE A 11 9.298 0.308 -0.705 1.00 0.00 H new ATOM 0 HE1 PHE A 11 11.158 -2.824 -4.093 1.00 0.00 H new ATOM 0 HE2 PHE A 11 8.261 0.151 -2.958 1.00 0.00 H new ATOM 0 HZ PHE A 11 9.187 -1.412 -4.652 1.00 0.00 H new ATOM 201 N ALA A 12 13.452 -2.777 2.095 1.00 0.00 N ATOM 202 CA ALA A 12 14.504 -2.871 3.118 1.00 0.00 C ATOM 203 C ALA A 12 14.918 -1.509 3.727 1.00 0.00 C ATOM 204 O ALA A 12 15.444 -1.460 4.841 1.00 0.00 O ATOM 205 CB ALA A 12 15.707 -3.583 2.487 1.00 0.00 C ATOM 0 H ALA A 12 13.759 -3.085 1.172 1.00 0.00 H new ATOM 0 HA ALA A 12 14.107 -3.437 3.961 1.00 0.00 H new ATOM 0 HB1 ALA A 12 16.506 -3.668 3.223 1.00 0.00 H new ATOM 0 HB2 ALA A 12 15.409 -4.578 2.158 1.00 0.00 H new ATOM 0 HB3 ALA A 12 16.062 -3.009 1.631 1.00 0.00 H new ATOM 211 N ASN A 13 14.656 -0.403 3.020 1.00 0.00 N ATOM 212 CA ASN A 13 14.864 0.975 3.493 1.00 0.00 C ATOM 213 C ASN A 13 13.766 1.495 4.457 1.00 0.00 C ATOM 214 O ASN A 13 13.872 2.622 4.950 1.00 0.00 O ATOM 215 CB ASN A 13 15.040 1.900 2.269 1.00 0.00 C ATOM 216 CG ASN A 13 13.835 1.957 1.338 1.00 0.00 C ATOM 217 OD1 ASN A 13 12.716 1.631 1.729 1.00 0.00 O ATOM 218 ND2 ASN A 13 14.045 2.405 0.114 1.00 0.00 N ATOM 0 H ASN A 13 14.281 -0.442 2.072 1.00 0.00 H new ATOM 0 HA ASN A 13 15.770 0.978 4.100 1.00 0.00 H new ATOM 0 HB2 ASN A 13 15.259 2.908 2.621 1.00 0.00 H new ATOM 0 HB3 ASN A 13 15.907 1.566 1.699 1.00 0.00 H new ATOM 0 HD21 ASN A 13 13.266 2.489 -0.539 1.00 0.00 H new ATOM 0 HD22 ASN A 13 14.986 2.667 -0.179 1.00 0.00 H new ATOM 224 N GLY A 14 12.712 0.710 4.721 1.00 0.00 N ATOM 225 CA GLY A 14 11.578 1.094 5.574 1.00 0.00 C ATOM 226 C GLY A 14 10.404 1.766 4.840 1.00 0.00 C ATOM 227 O GLY A 14 9.589 2.427 5.486 1.00 0.00 O ATOM 0 H GLY A 14 12.622 -0.231 4.339 1.00 0.00 H new ATOM 0 HA2 GLY A 14 11.207 0.203 6.080 1.00 0.00 H new ATOM 0 HA3 GLY A 14 11.939 1.773 6.347 1.00 0.00 H new ATOM 231 N THR A 15 10.285 1.594 3.518 1.00 0.00 N ATOM 232 CA THR A 15 9.176 2.139 2.705 1.00 0.00 C ATOM 233 C THR A 15 8.056 1.115 2.523 1.00 0.00 C ATOM 234 O THR A 15 8.302 0.018 2.026 1.00 0.00 O ATOM 235 CB THR A 15 9.657 2.604 1.317 1.00 0.00 C ATOM 236 OG1 THR A 15 10.748 3.490 1.416 1.00 0.00 O ATOM 237 CG2 THR A 15 8.553 3.268 0.496 1.00 0.00 C ATOM 0 H THR A 15 10.963 1.066 2.969 1.00 0.00 H new ATOM 0 HA THR A 15 8.792 2.999 3.254 1.00 0.00 H new ATOM 0 HB THR A 15 9.968 1.696 0.800 1.00 0.00 H new ATOM 0 HG1 THR A 15 11.553 2.991 1.665 1.00 0.00 H new ATOM 0 HG21 THR A 15 8.953 3.574 -0.471 1.00 0.00 H new ATOM 0 HG22 THR A 15 7.737 2.561 0.344 1.00 0.00 H new ATOM 0 HG23 THR A 15 8.180 4.143 1.028 1.00 0.00 H new ATOM 245 N VAL A 16 6.820 1.474 2.883 1.00 0.00 N ATOM 246 CA VAL A 16 5.639 0.588 2.822 1.00 0.00 C ATOM 247 C VAL A 16 4.883 0.797 1.504 1.00 0.00 C ATOM 248 O VAL A 16 4.750 1.922 1.014 1.00 0.00 O ATOM 249 CB VAL A 16 4.707 0.838 4.029 1.00 0.00 C ATOM 250 CG1 VAL A 16 3.398 0.037 3.979 1.00 0.00 C ATOM 251 CG2 VAL A 16 5.402 0.473 5.348 1.00 0.00 C ATOM 0 H VAL A 16 6.601 2.407 3.233 1.00 0.00 H new ATOM 0 HA VAL A 16 5.981 -0.446 2.865 1.00 0.00 H new ATOM 0 HB VAL A 16 4.472 1.901 3.976 1.00 0.00 H new ATOM 0 HG11 VAL A 16 2.798 0.266 4.859 1.00 0.00 H new ATOM 0 HG12 VAL A 16 2.842 0.305 3.081 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.624 -1.029 3.961 1.00 0.00 H new ATOM 0 HG21 VAL A 16 4.723 0.659 6.180 1.00 0.00 H new ATOM 0 HG22 VAL A 16 5.679 -0.581 5.334 1.00 0.00 H new ATOM 0 HG23 VAL A 16 6.298 1.082 5.468 1.00 0.00 H new ATOM 261 N TYR A 17 4.365 -0.298 0.950 1.00 0.00 N ATOM 262 CA TYR A 17 3.519 -0.350 -0.244 1.00 0.00 C ATOM 263 C TYR A 17 2.549 -1.545 -0.132 1.00 0.00 C ATOM 264 O TYR A 17 2.440 -2.193 0.913 1.00 0.00 O ATOM 265 CB TYR A 17 4.417 -0.425 -1.498 1.00 0.00 C ATOM 266 CG TYR A 17 5.263 -1.675 -1.681 1.00 0.00 C ATOM 267 CD1 TYR A 17 6.487 -1.811 -0.993 1.00 0.00 C ATOM 268 CD2 TYR A 17 4.874 -2.661 -2.613 1.00 0.00 C ATOM 269 CE1 TYR A 17 7.327 -2.911 -1.253 1.00 0.00 C ATOM 270 CE2 TYR A 17 5.709 -3.767 -2.867 1.00 0.00 C ATOM 271 CZ TYR A 17 6.948 -3.883 -2.202 1.00 0.00 C ATOM 272 OH TYR A 17 7.775 -4.924 -2.485 1.00 0.00 O ATOM 0 H TYR A 17 4.533 -1.224 1.343 1.00 0.00 H new ATOM 0 HA TYR A 17 2.912 0.551 -0.331 1.00 0.00 H new ATOM 0 HB2 TYR A 17 3.779 -0.319 -2.375 1.00 0.00 H new ATOM 0 HB3 TYR A 17 5.086 0.435 -1.485 1.00 0.00 H new ATOM 0 HD1 TYR A 17 6.781 -1.069 -0.265 1.00 0.00 H new ATOM 0 HD2 TYR A 17 3.932 -2.567 -3.134 1.00 0.00 H new ATOM 0 HE1 TYR A 17 8.264 -3.010 -0.724 1.00 0.00 H new ATOM 0 HE2 TYR A 17 5.401 -4.526 -3.571 1.00 0.00 H new ATOM 0 HH TYR A 17 7.358 -5.499 -3.160 1.00 0.00 H new ATOM 282 N TYR A 18 1.811 -1.828 -1.203 1.00 0.00 N ATOM 283 CA TYR A 18 0.803 -2.884 -1.284 1.00 0.00 C ATOM 284 C TYR A 18 1.067 -3.780 -2.500 1.00 0.00 C ATOM 285 O TYR A 18 1.499 -3.306 -3.555 1.00 0.00 O ATOM 286 CB TYR A 18 -0.600 -2.257 -1.324 1.00 0.00 C ATOM 287 CG TYR A 18 -0.921 -1.381 -0.123 1.00 0.00 C ATOM 288 CD1 TYR A 18 -1.600 -1.919 0.988 1.00 0.00 C ATOM 289 CD2 TYR A 18 -0.526 -0.027 -0.114 1.00 0.00 C ATOM 290 CE1 TYR A 18 -1.881 -1.106 2.106 1.00 0.00 C ATOM 291 CE2 TYR A 18 -0.777 0.779 1.011 1.00 0.00 C ATOM 292 CZ TYR A 18 -1.454 0.240 2.126 1.00 0.00 C ATOM 293 OH TYR A 18 -1.700 1.021 3.211 1.00 0.00 O ATOM 0 H TYR A 18 1.902 -1.306 -2.075 1.00 0.00 H new ATOM 0 HA TYR A 18 0.862 -3.517 -0.399 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -0.694 -1.660 -2.231 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -1.341 -3.054 -1.388 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -1.906 -2.955 0.984 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -0.028 0.393 -0.975 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -2.423 -1.513 2.947 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -0.452 1.809 1.022 1.00 0.00 H new ATOM 0 HH TYR A 18 -1.337 1.918 3.057 1.00 0.00 H new ATOM 303 N PHE A 19 0.801 -5.077 -2.357 1.00 0.00 N ATOM 304 CA PHE A 19 1.058 -6.101 -3.370 1.00 0.00 C ATOM 305 C PHE A 19 -0.127 -7.063 -3.500 1.00 0.00 C ATOM 306 O PHE A 19 -0.692 -7.489 -2.489 1.00 0.00 O ATOM 307 CB PHE A 19 2.356 -6.841 -3.019 1.00 0.00 C ATOM 308 CG PHE A 19 2.707 -7.908 -4.034 1.00 0.00 C ATOM 309 CD1 PHE A 19 3.298 -7.512 -5.244 1.00 0.00 C ATOM 310 CD2 PHE A 19 2.393 -9.264 -3.818 1.00 0.00 C ATOM 311 CE1 PHE A 19 3.577 -8.458 -6.239 1.00 0.00 C ATOM 312 CE2 PHE A 19 2.706 -10.220 -4.803 1.00 0.00 C ATOM 313 CZ PHE A 19 3.295 -9.817 -6.015 1.00 0.00 C ATOM 0 H PHE A 19 0.387 -5.457 -1.506 1.00 0.00 H new ATOM 0 HA PHE A 19 1.178 -5.624 -4.343 1.00 0.00 H new ATOM 0 HB2 PHE A 19 3.174 -6.123 -2.954 1.00 0.00 H new ATOM 0 HB3 PHE A 19 2.255 -7.299 -2.035 1.00 0.00 H new ATOM 0 HD1 PHE A 19 3.539 -6.472 -5.409 1.00 0.00 H new ATOM 0 HD2 PHE A 19 1.914 -9.569 -2.900 1.00 0.00 H new ATOM 0 HE1 PHE A 19 4.009 -8.143 -7.178 1.00 0.00 H new ATOM 0 HE2 PHE A 19 2.494 -11.264 -4.628 1.00 0.00 H new ATOM 0 HZ PHE A 19 3.530 -10.550 -6.772 1.00 0.00 H new ATOM 323 N ASN A 20 -0.509 -7.417 -4.728 1.00 0.00 N ATOM 324 CA ASN A 20 -1.588 -8.365 -4.994 1.00 0.00 C ATOM 325 C ASN A 20 -1.027 -9.773 -5.259 1.00 0.00 C ATOM 326 O ASN A 20 -0.342 -9.997 -6.259 1.00 0.00 O ATOM 327 CB ASN A 20 -2.441 -7.841 -6.155 1.00 0.00 C ATOM 328 CG ASN A 20 -3.758 -8.590 -6.226 1.00 0.00 C ATOM 329 OD1 ASN A 20 -3.801 -9.810 -6.282 1.00 0.00 O ATOM 330 ND2 ASN A 20 -4.867 -7.893 -6.219 1.00 0.00 N ATOM 0 H ASN A 20 -0.073 -7.049 -5.573 1.00 0.00 H new ATOM 0 HA ASN A 20 -2.229 -8.454 -4.117 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -2.628 -6.775 -6.024 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -1.899 -7.957 -7.094 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -5.768 -8.368 -6.260 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -4.829 -6.875 -6.172 1.00 0.00 H new ATOM 337 N HIS A 21 -1.340 -10.741 -4.393 1.00 0.00 N ATOM 338 CA HIS A 21 -0.820 -12.114 -4.502 1.00 0.00 C ATOM 339 C HIS A 21 -1.452 -12.921 -5.654 1.00 0.00 C ATOM 340 O HIS A 21 -0.829 -13.854 -6.166 1.00 0.00 O ATOM 341 CB HIS A 21 -0.961 -12.822 -3.140 1.00 0.00 C ATOM 342 CG HIS A 21 -2.267 -13.551 -2.905 1.00 0.00 C ATOM 343 ND1 HIS A 21 -2.559 -14.846 -3.346 1.00 0.00 N ATOM 344 CD2 HIS A 21 -3.297 -13.120 -2.120 1.00 0.00 C ATOM 345 CE1 HIS A 21 -3.766 -15.152 -2.839 1.00 0.00 C ATOM 346 NE2 HIS A 21 -4.233 -14.132 -2.100 1.00 0.00 N ATOM 0 H HIS A 21 -1.960 -10.599 -3.596 1.00 0.00 H new ATOM 0 HA HIS A 21 0.237 -12.052 -4.762 1.00 0.00 H new ATOM 0 HB2 HIS A 21 -0.145 -13.537 -3.038 1.00 0.00 H new ATOM 0 HB3 HIS A 21 -0.835 -12.080 -2.352 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -3.366 -12.169 -1.612 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -4.286 -16.084 -3.002 1.00 0.00 H new ATOM 0 HE2 HIS A 21 -5.127 -14.110 -1.609 1.00 0.00 H new ATOM 354 N ILE A 22 -2.664 -12.552 -6.088 1.00 0.00 N ATOM 355 CA ILE A 22 -3.433 -13.224 -7.148 1.00 0.00 C ATOM 356 C ILE A 22 -3.014 -12.721 -8.539 1.00 0.00 C ATOM 357 O ILE A 22 -2.885 -13.506 -9.481 1.00 0.00 O ATOM 358 CB ILE A 22 -4.948 -12.991 -6.909 1.00 0.00 C ATOM 359 CG1 ILE A 22 -5.365 -13.466 -5.494 1.00 0.00 C ATOM 360 CG2 ILE A 22 -5.793 -13.697 -7.984 1.00 0.00 C ATOM 361 CD1 ILE A 22 -6.827 -13.200 -5.121 1.00 0.00 C ATOM 0 H ILE A 22 -3.156 -11.748 -5.697 1.00 0.00 H new ATOM 0 HA ILE A 22 -3.225 -14.293 -7.113 1.00 0.00 H new ATOM 0 HB ILE A 22 -5.133 -11.919 -6.980 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -5.176 -14.537 -5.417 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -4.725 -12.976 -4.760 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -6.851 -13.517 -7.792 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -5.531 -13.306 -8.967 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -5.597 -14.769 -7.955 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -7.018 -13.569 -4.113 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -7.023 -12.128 -5.158 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -7.481 -13.713 -5.826 1.00 0.00 H new ATOM 373 N THR A 23 -2.780 -11.410 -8.659 1.00 0.00 N ATOM 374 CA THR A 23 -2.557 -10.685 -9.927 1.00 0.00 C ATOM 375 C THR A 23 -1.136 -10.163 -10.173 1.00 0.00 C ATOM 376 O THR A 23 -0.862 -9.603 -11.234 1.00 0.00 O ATOM 377 CB THR A 23 -3.616 -9.586 -10.134 1.00 0.00 C ATOM 378 OG1 THR A 23 -3.260 -8.444 -9.389 1.00 0.00 O ATOM 379 CG2 THR A 23 -5.038 -9.958 -9.705 1.00 0.00 C ATOM 0 H THR A 23 -2.738 -10.795 -7.846 1.00 0.00 H new ATOM 0 HA THR A 23 -2.677 -11.451 -10.693 1.00 0.00 H new ATOM 0 HB THR A 23 -3.629 -9.419 -11.211 1.00 0.00 H new ATOM 0 HG1 THR A 23 -3.933 -7.744 -9.522 1.00 0.00 H new ATOM 0 HG21 THR A 23 -5.706 -9.117 -9.892 1.00 0.00 H new ATOM 0 HG22 THR A 23 -5.375 -10.823 -10.275 1.00 0.00 H new ATOM 0 HG23 THR A 23 -5.046 -10.198 -8.642 1.00 0.00 H new ATOM 387 N ASN A 24 -0.235 -10.339 -9.197 1.00 0.00 N ATOM 388 CA ASN A 24 1.149 -9.837 -9.131 1.00 0.00 C ATOM 389 C ASN A 24 1.330 -8.311 -9.329 1.00 0.00 C ATOM 390 O ASN A 24 2.449 -7.831 -9.532 1.00 0.00 O ATOM 391 CB ASN A 24 2.127 -10.733 -9.924 1.00 0.00 C ATOM 392 CG ASN A 24 1.907 -10.754 -11.429 1.00 0.00 C ATOM 393 OD1 ASN A 24 2.211 -9.808 -12.145 1.00 0.00 O ATOM 394 ND2 ASN A 24 1.453 -11.862 -11.975 1.00 0.00 N ATOM 0 H ASN A 24 -0.472 -10.879 -8.365 1.00 0.00 H new ATOM 0 HA ASN A 24 1.438 -9.935 -8.085 1.00 0.00 H new ATOM 0 HB2 ASN A 24 3.145 -10.397 -9.726 1.00 0.00 H new ATOM 0 HB3 ASN A 24 2.049 -11.753 -9.547 1.00 0.00 H new ATOM 0 HD21 ASN A 24 1.356 -11.929 -12.988 1.00 0.00 H new ATOM 0 HD22 ASN A 24 1.198 -12.654 -11.385 1.00 0.00 H new ATOM 401 N ALA A 25 0.245 -7.534 -9.235 1.00 0.00 N ATOM 402 CA ALA A 25 0.267 -6.072 -9.243 1.00 0.00 C ATOM 403 C ALA A 25 0.899 -5.488 -7.960 1.00 0.00 C ATOM 404 O ALA A 25 0.881 -6.116 -6.898 1.00 0.00 O ATOM 405 CB ALA A 25 -1.170 -5.571 -9.442 1.00 0.00 C ATOM 0 H ALA A 25 -0.696 -7.918 -9.149 1.00 0.00 H new ATOM 0 HA ALA A 25 0.897 -5.729 -10.064 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -1.177 -4.481 -9.451 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -1.558 -5.944 -10.390 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -1.797 -5.931 -8.626 1.00 0.00 H new ATOM 411 N SER A 26 1.413 -4.258 -8.046 1.00 0.00 N ATOM 412 CA SER A 26 1.925 -3.479 -6.905 1.00 0.00 C ATOM 413 C SER A 26 1.470 -2.014 -6.966 1.00 0.00 C ATOM 414 O SER A 26 1.245 -1.467 -8.051 1.00 0.00 O ATOM 415 CB SER A 26 3.452 -3.581 -6.785 1.00 0.00 C ATOM 416 OG SER A 26 4.111 -3.092 -7.943 1.00 0.00 O ATOM 0 H SER A 26 1.488 -3.759 -8.933 1.00 0.00 H new ATOM 0 HA SER A 26 1.496 -3.918 -6.005 1.00 0.00 H new ATOM 0 HB2 SER A 26 3.785 -3.018 -5.913 1.00 0.00 H new ATOM 0 HB3 SER A 26 3.734 -4.621 -6.620 1.00 0.00 H new ATOM 0 HG SER A 26 5.081 -3.173 -7.826 1.00 0.00 H new ATOM 422 N GLN A 27 1.304 -1.382 -5.801 1.00 0.00 N ATOM 423 CA GLN A 27 0.749 -0.030 -5.659 1.00 0.00 C ATOM 424 C GLN A 27 1.217 0.640 -4.355 1.00 0.00 C ATOM 425 O GLN A 27 1.368 -0.023 -3.330 1.00 0.00 O ATOM 426 CB GLN A 27 -0.788 -0.135 -5.746 1.00 0.00 C ATOM 427 CG GLN A 27 -1.562 1.172 -5.525 1.00 0.00 C ATOM 428 CD GLN A 27 -1.207 2.279 -6.513 1.00 0.00 C ATOM 429 OE1 GLN A 27 -0.470 3.206 -6.199 1.00 0.00 O ATOM 430 NE2 GLN A 27 -1.545 2.139 -7.778 1.00 0.00 N ATOM 0 H GLN A 27 1.557 -1.805 -4.908 1.00 0.00 H new ATOM 0 HA GLN A 27 1.112 0.611 -6.463 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -1.051 -0.529 -6.728 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -1.126 -0.864 -5.009 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -2.630 0.966 -5.595 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -1.372 1.528 -4.513 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -2.158 1.374 -8.061 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -1.194 2.796 -8.475 1.00 0.00 H new ATOM 439 N PHE A 28 1.425 1.958 -4.380 1.00 0.00 N ATOM 440 CA PHE A 28 1.784 2.768 -3.206 1.00 0.00 C ATOM 441 C PHE A 28 0.619 3.354 -2.391 1.00 0.00 C ATOM 442 O PHE A 28 0.667 3.388 -1.160 1.00 0.00 O ATOM 443 CB PHE A 28 2.826 3.830 -3.584 1.00 0.00 C ATOM 444 CG PHE A 28 4.219 3.276 -3.835 1.00 0.00 C ATOM 445 CD1 PHE A 28 5.126 3.104 -2.770 1.00 0.00 C ATOM 446 CD2 PHE A 28 4.613 2.945 -5.146 1.00 0.00 C ATOM 447 CE1 PHE A 28 6.420 2.611 -3.019 1.00 0.00 C ATOM 448 CE2 PHE A 28 5.906 2.449 -5.393 1.00 0.00 C ATOM 449 CZ PHE A 28 6.811 2.286 -4.330 1.00 0.00 C ATOM 0 H PHE A 28 1.348 2.508 -5.235 1.00 0.00 H new ATOM 0 HA PHE A 28 2.223 2.057 -2.506 1.00 0.00 H new ATOM 0 HB2 PHE A 28 2.488 4.352 -4.479 1.00 0.00 H new ATOM 0 HB3 PHE A 28 2.880 4.570 -2.785 1.00 0.00 H new ATOM 0 HD1 PHE A 28 4.827 3.351 -1.762 1.00 0.00 H new ATOM 0 HD2 PHE A 28 3.920 3.072 -5.965 1.00 0.00 H new ATOM 0 HE1 PHE A 28 7.114 2.482 -2.202 1.00 0.00 H new ATOM 0 HE2 PHE A 28 6.203 2.193 -6.399 1.00 0.00 H new ATOM 0 HZ PHE A 28 7.806 1.911 -4.520 1.00 0.00 H new