USER MOD reduce.3.24.130724 H: found=0, std=0, add=145, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 146 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 6 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 7 SER OG : rot 180:sc= 0.00589 USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=0.14) USER MOD Single : A 15 ASN : amide:sc= -0.149 X(o=-0.15,f=0) USER MOD Single : A 19 ASN : amide:sc= 0 K(o=0,f=-0.54) USER MOD Single : A 21 THR OG1 : rot 106:sc= 1.22 USER MOD ----------------------------------------------------------------- ATOM 80 N ASN A 6 -12.138 -0.450 -1.513 1.00 0.00 N ATOM 81 CA ASN A 6 -11.068 0.348 -2.189 1.00 0.00 C ATOM 82 C ASN A 6 -9.958 0.711 -1.192 1.00 0.00 C ATOM 83 O ASN A 6 -8.793 0.687 -1.532 1.00 0.00 O ATOM 84 CB ASN A 6 -11.764 1.612 -2.703 1.00 0.00 C ATOM 85 CG ASN A 6 -10.878 2.290 -3.753 1.00 0.00 C ATOM 86 OD1 ASN A 6 -10.286 3.317 -3.492 1.00 0.00 O ATOM 87 ND2 ASN A 6 -10.756 1.752 -4.937 1.00 0.00 N ATOM 0 HA ASN A 6 -10.596 -0.210 -2.998 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -12.731 1.357 -3.137 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -11.956 2.296 -1.877 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -10.164 2.195 -5.640 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -11.252 0.889 -5.159 1.00 0.00 H new ATOM 94 N SER A 7 -10.308 1.036 0.032 1.00 0.00 N ATOM 95 CA SER A 7 -9.261 1.384 1.047 1.00 0.00 C ATOM 96 C SER A 7 -8.273 0.218 1.191 1.00 0.00 C ATOM 97 O SER A 7 -7.072 0.404 1.147 1.00 0.00 O ATOM 98 CB SER A 7 -10.020 1.614 2.358 1.00 0.00 C ATOM 99 OG SER A 7 -10.957 0.560 2.556 1.00 0.00 O ATOM 0 H SER A 7 -11.269 1.075 0.370 1.00 0.00 H new ATOM 0 HA SER A 7 -8.685 2.265 0.762 1.00 0.00 H new ATOM 0 HB2 SER A 7 -9.321 1.655 3.193 1.00 0.00 H new ATOM 0 HB3 SER A 7 -10.537 2.573 2.328 1.00 0.00 H new ATOM 0 HG SER A 7 -11.441 0.706 3.395 1.00 0.00 H new ATOM 105 N TYR A 8 -8.779 -0.983 1.340 1.00 0.00 N ATOM 106 CA TYR A 8 -7.881 -2.172 1.461 1.00 0.00 C ATOM 107 C TYR A 8 -7.114 -2.367 0.143 1.00 0.00 C ATOM 108 O TYR A 8 -5.941 -2.691 0.140 1.00 0.00 O ATOM 109 CB TYR A 8 -8.824 -3.355 1.737 1.00 0.00 C ATOM 110 CG TYR A 8 -8.157 -4.656 1.348 1.00 0.00 C ATOM 111 CD1 TYR A 8 -7.092 -5.153 2.109 1.00 0.00 C ATOM 112 CD2 TYR A 8 -8.603 -5.361 0.225 1.00 0.00 C ATOM 113 CE1 TYR A 8 -6.474 -6.355 1.746 1.00 0.00 C ATOM 114 CE2 TYR A 8 -7.985 -6.564 -0.138 1.00 0.00 C ATOM 115 CZ TYR A 8 -6.921 -7.060 0.622 1.00 0.00 C ATOM 116 OH TYR A 8 -6.313 -8.246 0.265 1.00 0.00 O ATOM 0 H TYR A 8 -9.777 -1.190 1.383 1.00 0.00 H new ATOM 0 HA TYR A 8 -7.137 -2.067 2.251 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -9.092 -3.377 2.793 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -9.750 -3.230 1.175 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -6.747 -4.609 2.976 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -9.424 -4.977 -0.362 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -5.652 -6.739 2.333 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -8.330 -7.109 -1.005 1.00 0.00 H new ATOM 0 HH TYR A 8 -6.745 -8.607 -0.537 1.00 0.00 H new ATOM 126 N LEU A 9 -7.774 -2.161 -0.971 1.00 0.00 N ATOM 127 CA LEU A 9 -7.099 -2.318 -2.297 1.00 0.00 C ATOM 128 C LEU A 9 -6.003 -1.256 -2.455 1.00 0.00 C ATOM 129 O LEU A 9 -4.877 -1.560 -2.805 1.00 0.00 O ATOM 130 CB LEU A 9 -8.209 -2.109 -3.338 1.00 0.00 C ATOM 131 CG LEU A 9 -8.577 -3.444 -3.996 1.00 0.00 C ATOM 132 CD1 LEU A 9 -7.350 -4.031 -4.699 1.00 0.00 C ATOM 133 CD2 LEU A 9 -9.071 -4.426 -2.930 1.00 0.00 C ATOM 0 H LEU A 9 -8.756 -1.890 -1.019 1.00 0.00 H new ATOM 0 HA LEU A 9 -6.620 -3.291 -2.407 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -9.088 -1.676 -2.861 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -7.877 -1.401 -4.097 1.00 0.00 H new ATOM 0 HG LEU A 9 -9.367 -3.275 -4.728 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -7.617 -4.980 -5.165 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -7.002 -3.336 -5.463 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -6.557 -4.195 -3.970 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -9.332 -5.374 -3.401 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -8.284 -4.591 -2.194 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -9.950 -4.013 -2.434 1.00 0.00 H new ATOM 145 N TRP A 10 -6.331 -0.013 -2.190 1.00 0.00 N ATOM 146 CA TRP A 10 -5.323 1.085 -2.311 1.00 0.00 C ATOM 147 C TRP A 10 -4.173 0.858 -1.320 1.00 0.00 C ATOM 148 O TRP A 10 -3.014 0.981 -1.671 1.00 0.00 O ATOM 149 CB TRP A 10 -6.091 2.374 -1.979 1.00 0.00 C ATOM 150 CG TRP A 10 -5.135 3.434 -1.527 1.00 0.00 C ATOM 151 CD1 TRP A 10 -4.314 4.142 -2.338 1.00 0.00 C ATOM 152 CD2 TRP A 10 -4.878 3.905 -0.173 1.00 0.00 C ATOM 153 NE1 TRP A 10 -3.572 5.018 -1.566 1.00 0.00 N ATOM 154 CE2 TRP A 10 -3.884 4.910 -0.225 1.00 0.00 C ATOM 155 CE3 TRP A 10 -5.408 3.560 1.084 1.00 0.00 C ATOM 156 CZ2 TRP A 10 -3.432 5.551 0.928 1.00 0.00 C ATOM 157 CZ3 TRP A 10 -4.955 4.203 2.247 1.00 0.00 C ATOM 158 CH2 TRP A 10 -3.969 5.197 2.169 1.00 0.00 C ATOM 0 H TRP A 10 -7.259 0.288 -1.894 1.00 0.00 H new ATOM 0 HA TRP A 10 -4.876 1.131 -3.304 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -6.640 2.717 -2.856 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -6.827 2.179 -1.199 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -4.249 4.040 -3.411 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -2.879 5.665 -1.942 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -6.168 2.796 1.155 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -2.672 6.316 0.863 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -5.368 3.931 3.207 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -3.625 5.689 3.067 1.00 0.00 H new ATOM 169 N GLN A 11 -4.483 0.528 -0.087 1.00 0.00 N ATOM 170 CA GLN A 11 -3.401 0.292 0.921 1.00 0.00 C ATOM 171 C GLN A 11 -2.444 -0.793 0.411 1.00 0.00 C ATOM 172 O GLN A 11 -1.244 -0.682 0.555 1.00 0.00 O ATOM 173 CB GLN A 11 -4.122 -0.172 2.193 1.00 0.00 C ATOM 174 CG GLN A 11 -3.156 -0.106 3.382 1.00 0.00 C ATOM 175 CD GLN A 11 -3.768 0.746 4.498 1.00 0.00 C ATOM 176 OE1 GLN A 11 -3.928 1.942 4.349 1.00 0.00 O ATOM 177 NE2 GLN A 11 -4.119 0.179 5.621 1.00 0.00 N ATOM 0 H GLN A 11 -5.434 0.413 0.263 1.00 0.00 H new ATOM 0 HA GLN A 11 -2.805 1.186 1.106 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -4.991 0.458 2.382 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -4.489 -1.190 2.065 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -2.949 -1.111 3.751 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -2.204 0.321 3.066 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -3.986 -0.824 5.749 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -4.526 0.739 6.370 1.00 0.00 H new ATOM 186 N ARG A 12 -2.973 -1.830 -0.196 1.00 0.00 N ATOM 187 CA ARG A 12 -2.104 -2.924 -0.738 1.00 0.00 C ATOM 188 C ARG A 12 -1.111 -2.358 -1.763 1.00 0.00 C ATOM 189 O ARG A 12 0.041 -2.750 -1.805 1.00 0.00 O ATOM 190 CB ARG A 12 -3.070 -3.897 -1.423 1.00 0.00 C ATOM 191 CG ARG A 12 -3.034 -5.252 -0.711 1.00 0.00 C ATOM 192 CD ARG A 12 -2.167 -6.231 -1.511 1.00 0.00 C ATOM 193 NE ARG A 12 -2.954 -6.538 -2.744 1.00 0.00 N ATOM 194 CZ ARG A 12 -2.480 -7.374 -3.628 1.00 0.00 C ATOM 195 NH1 ARG A 12 -2.731 -8.652 -3.514 1.00 0.00 N ATOM 196 NH2 ARG A 12 -1.760 -6.930 -4.626 1.00 0.00 N ATOM 0 H ARG A 12 -3.974 -1.966 -0.340 1.00 0.00 H new ATOM 0 HA ARG A 12 -1.518 -3.406 0.045 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -4.082 -3.493 -1.404 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -2.795 -4.019 -2.471 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -2.633 -5.135 0.296 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -4.045 -5.647 -0.607 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -1.202 -5.789 -1.760 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -1.965 -7.136 -0.938 1.00 0.00 H new ATOM 0 HE ARG A 12 -3.860 -6.095 -2.895 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -3.296 -8.993 -2.736 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -2.362 -9.308 -4.203 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -1.569 -5.932 -4.713 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -1.389 -7.582 -5.317 1.00 0.00 H new ATOM 210 N TRP A 13 -1.558 -1.439 -2.587 1.00 0.00 N ATOM 211 CA TRP A 13 -0.660 -0.832 -3.619 1.00 0.00 C ATOM 212 C TRP A 13 0.567 -0.195 -2.953 1.00 0.00 C ATOM 213 O TRP A 13 1.695 -0.566 -3.218 1.00 0.00 O ATOM 214 CB TRP A 13 -1.512 0.251 -4.294 1.00 0.00 C ATOM 215 CG TRP A 13 -1.348 0.208 -5.782 1.00 0.00 C ATOM 216 CD1 TRP A 13 -2.244 0.708 -6.659 1.00 0.00 C ATOM 217 CD2 TRP A 13 -0.254 -0.339 -6.583 1.00 0.00 C ATOM 218 NE1 TRP A 13 -1.780 0.501 -7.946 1.00 0.00 N ATOM 219 CE2 TRP A 13 -0.559 -0.141 -7.952 1.00 0.00 C ATOM 220 CE3 TRP A 13 0.954 -0.982 -6.261 1.00 0.00 C ATOM 221 CZ2 TRP A 13 0.305 -0.565 -8.962 1.00 0.00 C ATOM 222 CZ3 TRP A 13 1.825 -1.410 -7.276 1.00 0.00 C ATOM 223 CH2 TRP A 13 1.500 -1.203 -8.623 1.00 0.00 C ATOM 0 H TRP A 13 -2.513 -1.082 -2.588 1.00 0.00 H new ATOM 0 HA TRP A 13 -0.291 -1.574 -4.328 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -2.561 0.108 -4.035 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -1.222 1.233 -3.920 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -3.174 1.192 -6.398 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -2.280 0.788 -8.788 1.00 0.00 H new ATOM 0 HE3 TRP A 13 1.214 -1.148 -5.226 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 0.051 -0.401 -9.999 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 2.751 -1.902 -7.017 1.00 0.00 H new ATOM 0 HH2 TRP A 13 2.173 -1.537 -9.399 1.00 0.00 H new ATOM 234 N GLU A 14 0.348 0.764 -2.093 1.00 0.00 N ATOM 235 CA GLU A 14 1.489 1.442 -1.409 1.00 0.00 C ATOM 236 C GLU A 14 2.140 0.516 -0.374 1.00 0.00 C ATOM 237 O GLU A 14 3.318 0.629 -0.097 1.00 0.00 O ATOM 238 CB GLU A 14 0.867 2.666 -0.738 1.00 0.00 C ATOM 239 CG GLU A 14 0.310 3.598 -1.819 1.00 0.00 C ATOM 240 CD GLU A 14 0.372 5.046 -1.330 1.00 0.00 C ATOM 241 OE1 GLU A 14 1.471 5.567 -1.216 1.00 0.00 O ATOM 242 OE2 GLU A 14 -0.679 5.611 -1.079 1.00 0.00 O ATOM 0 H GLU A 14 -0.576 1.109 -1.833 1.00 0.00 H new ATOM 0 HA GLU A 14 2.282 1.715 -2.105 1.00 0.00 H new ATOM 0 HB2 GLU A 14 0.072 2.359 -0.059 1.00 0.00 H new ATOM 0 HB3 GLU A 14 1.614 3.188 -0.139 1.00 0.00 H new ATOM 0 HG2 GLU A 14 0.885 3.489 -2.739 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -0.719 3.326 -2.053 1.00 0.00 H new ATOM 249 N ASN A 15 1.390 -0.405 0.190 1.00 0.00 N ATOM 250 CA ASN A 15 1.982 -1.344 1.195 1.00 0.00 C ATOM 251 C ASN A 15 3.209 -2.035 0.590 1.00 0.00 C ATOM 252 O ASN A 15 4.273 -2.041 1.174 1.00 0.00 O ATOM 253 CB ASN A 15 0.877 -2.363 1.508 1.00 0.00 C ATOM 254 CG ASN A 15 1.474 -3.590 2.208 1.00 0.00 C ATOM 255 OD1 ASN A 15 1.130 -4.709 1.887 1.00 0.00 O ATOM 256 ND2 ASN A 15 2.361 -3.430 3.154 1.00 0.00 N ATOM 0 H ASN A 15 0.398 -0.545 -0.002 1.00 0.00 H new ATOM 0 HA ASN A 15 2.312 -0.833 2.099 1.00 0.00 H new ATOM 0 HB2 ASN A 15 0.119 -1.905 2.143 1.00 0.00 H new ATOM 0 HB3 ASN A 15 0.380 -2.666 0.587 1.00 0.00 H new ATOM 0 HD21 ASN A 15 2.762 -4.244 3.620 1.00 0.00 H new ATOM 0 HD22 ASN A 15 2.652 -2.491 3.426 1.00 0.00 H new ATOM 263 N TRP A 16 3.065 -2.597 -0.586 1.00 0.00 N ATOM 264 CA TRP A 16 4.227 -3.268 -1.244 1.00 0.00 C ATOM 265 C TRP A 16 5.259 -2.210 -1.656 1.00 0.00 C ATOM 266 O TRP A 16 6.450 -2.400 -1.498 1.00 0.00 O ATOM 267 CB TRP A 16 3.643 -3.976 -2.479 1.00 0.00 C ATOM 268 CG TRP A 16 4.722 -4.186 -3.497 1.00 0.00 C ATOM 269 CD1 TRP A 16 5.581 -5.230 -3.516 1.00 0.00 C ATOM 270 CD2 TRP A 16 5.075 -3.343 -4.633 1.00 0.00 C ATOM 271 NE1 TRP A 16 6.439 -5.082 -4.591 1.00 0.00 N ATOM 272 CE2 TRP A 16 6.166 -3.935 -5.310 1.00 0.00 C ATOM 273 CE3 TRP A 16 4.558 -2.134 -5.137 1.00 0.00 C ATOM 274 CZ2 TRP A 16 6.727 -3.351 -6.445 1.00 0.00 C ATOM 275 CZ3 TRP A 16 5.121 -1.543 -6.279 1.00 0.00 C ATOM 276 CH2 TRP A 16 6.203 -2.150 -6.932 1.00 0.00 C ATOM 0 H TRP A 16 2.194 -2.619 -1.117 1.00 0.00 H new ATOM 0 HA TRP A 16 4.732 -3.975 -0.586 1.00 0.00 H new ATOM 0 HB2 TRP A 16 3.210 -4.934 -2.190 1.00 0.00 H new ATOM 0 HB3 TRP A 16 2.838 -3.378 -2.906 1.00 0.00 H new ATOM 0 HD1 TRP A 16 5.595 -6.046 -2.808 1.00 0.00 H new ATOM 0 HE1 TRP A 16 7.183 -5.740 -4.824 1.00 0.00 H new ATOM 0 HE3 TRP A 16 3.724 -1.659 -4.642 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 7.560 -3.823 -6.944 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 4.718 -0.615 -6.657 1.00 0.00 H new ATOM 0 HH2 TRP A 16 6.631 -1.690 -7.810 1.00 0.00 H new ATOM 287 N PHE A 17 4.803 -1.096 -2.181 1.00 0.00 N ATOM 288 CA PHE A 17 5.744 -0.016 -2.603 1.00 0.00 C ATOM 289 C PHE A 17 6.602 0.419 -1.410 1.00 0.00 C ATOM 290 O PHE A 17 7.814 0.388 -1.468 1.00 0.00 O ATOM 291 CB PHE A 17 4.845 1.133 -3.082 1.00 0.00 C ATOM 292 CG PHE A 17 5.660 2.400 -3.226 1.00 0.00 C ATOM 293 CD1 PHE A 17 6.672 2.478 -4.190 1.00 0.00 C ATOM 294 CD2 PHE A 17 5.403 3.493 -2.390 1.00 0.00 C ATOM 295 CE1 PHE A 17 7.426 3.649 -4.319 1.00 0.00 C ATOM 296 CE2 PHE A 17 6.159 4.664 -2.519 1.00 0.00 C ATOM 297 CZ PHE A 17 7.170 4.742 -3.483 1.00 0.00 C ATOM 0 H PHE A 17 3.816 -0.891 -2.335 1.00 0.00 H new ATOM 0 HA PHE A 17 6.430 -0.339 -3.386 1.00 0.00 H new ATOM 0 HB2 PHE A 17 4.387 0.874 -4.037 1.00 0.00 H new ATOM 0 HB3 PHE A 17 4.033 1.291 -2.372 1.00 0.00 H new ATOM 0 HD1 PHE A 17 6.871 1.634 -4.834 1.00 0.00 H new ATOM 0 HD2 PHE A 17 4.622 3.433 -1.646 1.00 0.00 H new ATOM 0 HE1 PHE A 17 8.206 3.710 -5.064 1.00 0.00 H new ATOM 0 HE2 PHE A 17 5.962 5.508 -1.874 1.00 0.00 H new ATOM 0 HZ PHE A 17 7.753 5.646 -3.582 1.00 0.00 H new ATOM 307 N TRP A 18 5.980 0.810 -0.326 1.00 0.00 N ATOM 308 CA TRP A 18 6.757 1.236 0.878 1.00 0.00 C ATOM 309 C TRP A 18 7.551 0.049 1.439 1.00 0.00 C ATOM 310 O TRP A 18 8.652 0.211 1.926 1.00 0.00 O ATOM 311 CB TRP A 18 5.712 1.712 1.893 1.00 0.00 C ATOM 312 CG TRP A 18 5.143 3.027 1.455 1.00 0.00 C ATOM 313 CD1 TRP A 18 3.826 3.279 1.279 1.00 0.00 C ATOM 314 CD2 TRP A 18 5.843 4.267 1.141 1.00 0.00 C ATOM 315 NE1 TRP A 18 3.672 4.593 0.872 1.00 0.00 N ATOM 316 CE2 TRP A 18 4.887 5.243 0.774 1.00 0.00 C ATOM 317 CE3 TRP A 18 7.201 4.635 1.137 1.00 0.00 C ATOM 318 CZ2 TRP A 18 5.263 6.538 0.416 1.00 0.00 C ATOM 319 CZ3 TRP A 18 7.583 5.938 0.779 1.00 0.00 C ATOM 320 CH2 TRP A 18 6.616 6.887 0.419 1.00 0.00 C ATOM 0 H TRP A 18 4.966 0.853 -0.223 1.00 0.00 H new ATOM 0 HA TRP A 18 7.476 2.022 0.644 1.00 0.00 H new ATOM 0 HB2 TRP A 18 4.916 0.973 1.983 1.00 0.00 H new ATOM 0 HB3 TRP A 18 6.167 1.812 2.878 1.00 0.00 H new ATOM 0 HD1 TRP A 18 3.025 2.571 1.431 1.00 0.00 H new ATOM 0 HE1 TRP A 18 2.772 5.028 0.669 1.00 0.00 H new ATOM 0 HE3 TRP A 18 7.954 3.911 1.411 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 4.514 7.265 0.139 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 8.628 6.211 0.781 1.00 0.00 H new ATOM 0 HH2 TRP A 18 6.917 7.887 0.144 1.00 0.00 H new ATOM 331 N ASN A 19 7.003 -1.143 1.369 1.00 0.00 N ATOM 332 CA ASN A 19 7.727 -2.346 1.894 1.00 0.00 C ATOM 333 C ASN A 19 9.107 -2.483 1.230 1.00 0.00 C ATOM 334 O ASN A 19 10.103 -2.675 1.900 1.00 0.00 O ATOM 335 CB ASN A 19 6.835 -3.540 1.531 1.00 0.00 C ATOM 336 CG ASN A 19 7.509 -4.844 1.968 1.00 0.00 C ATOM 337 OD1 ASN A 19 8.186 -5.482 1.187 1.00 0.00 O ATOM 338 ND2 ASN A 19 7.350 -5.271 3.191 1.00 0.00 N ATOM 0 H ASN A 19 6.084 -1.334 0.970 1.00 0.00 H new ATOM 0 HA ASN A 19 7.903 -2.278 2.968 1.00 0.00 H new ATOM 0 HB2 ASN A 19 5.864 -3.441 2.017 1.00 0.00 H new ATOM 0 HB3 ASN A 19 6.653 -3.556 0.456 1.00 0.00 H new ATOM 0 HD21 ASN A 19 7.794 -6.139 3.490 1.00 0.00 H new ATOM 0 HD22 ASN A 19 6.782 -4.736 3.848 1.00 0.00 H new ATOM 345 N VAL A 20 9.174 -2.389 -0.077 1.00 0.00 N ATOM 346 CA VAL A 20 10.498 -2.519 -0.773 1.00 0.00 C ATOM 347 C VAL A 20 11.220 -1.161 -0.854 1.00 0.00 C ATOM 348 O VAL A 20 12.431 -1.109 -0.946 1.00 0.00 O ATOM 349 CB VAL A 20 10.190 -3.059 -2.182 1.00 0.00 C ATOM 350 CG1 VAL A 20 9.561 -4.452 -2.073 1.00 0.00 C ATOM 351 CG2 VAL A 20 9.224 -2.123 -2.919 1.00 0.00 C ATOM 0 H VAL A 20 8.375 -2.229 -0.691 1.00 0.00 H new ATOM 0 HA VAL A 20 11.162 -3.189 -0.227 1.00 0.00 H new ATOM 0 HB VAL A 20 11.123 -3.117 -2.743 1.00 0.00 H new ATOM 0 HG11 VAL A 20 9.344 -4.832 -3.071 1.00 0.00 H new ATOM 0 HG12 VAL A 20 10.255 -5.126 -1.571 1.00 0.00 H new ATOM 0 HG13 VAL A 20 8.636 -4.390 -1.499 1.00 0.00 H new ATOM 0 HG21 VAL A 20 9.018 -2.521 -3.913 1.00 0.00 H new ATOM 0 HG22 VAL A 20 8.292 -2.047 -2.359 1.00 0.00 H new ATOM 0 HG23 VAL A 20 9.674 -1.134 -3.010 1.00 0.00 H new ATOM 361 N THR A 21 10.493 -0.068 -0.817 1.00 0.00 N ATOM 362 CA THR A 21 11.153 1.277 -0.890 1.00 0.00 C ATOM 363 C THR A 21 11.800 1.627 0.456 1.00 0.00 C ATOM 364 O THR A 21 12.883 2.177 0.505 1.00 0.00 O ATOM 365 CB THR A 21 10.027 2.265 -1.230 1.00 0.00 C ATOM 366 OG1 THR A 21 9.552 2.001 -2.543 1.00 0.00 O ATOM 367 CG2 THR A 21 10.552 3.701 -1.159 1.00 0.00 C ATOM 0 H THR A 21 9.476 -0.048 -0.740 1.00 0.00 H new ATOM 0 HA THR A 21 11.948 1.304 -1.636 1.00 0.00 H new ATOM 0 HB THR A 21 9.216 2.146 -0.512 1.00 0.00 H new ATOM 0 HG1 THR A 21 8.679 1.559 -2.492 1.00 0.00 H new ATOM 0 HG21 THR A 21 9.747 4.395 -1.401 1.00 0.00 H new ATOM 0 HG22 THR A 21 10.917 3.906 -0.152 1.00 0.00 H new ATOM 0 HG23 THR A 21 11.366 3.826 -1.872 1.00 0.00 H new ATOM 375 N LEU A 22 11.146 1.308 1.541 1.00 0.00 N ATOM 376 CA LEU A 22 11.720 1.617 2.890 1.00 0.00 C ATOM 377 C LEU A 22 12.648 0.488 3.363 1.00 0.00 C ATOM 378 O LEU A 22 13.332 0.621 4.359 1.00 0.00 O ATOM 379 CB LEU A 22 10.514 1.739 3.828 1.00 0.00 C ATOM 380 CG LEU A 22 9.574 2.848 3.340 1.00 0.00 C ATOM 381 CD1 LEU A 22 8.283 2.819 4.161 1.00 0.00 C ATOM 382 CD2 LEU A 22 10.249 4.211 3.509 1.00 0.00 C ATOM 0 H LEU A 22 10.237 0.846 1.555 1.00 0.00 H new ATOM 0 HA LEU A 22 12.318 2.528 2.869 1.00 0.00 H new ATOM 0 HB2 LEU A 22 9.979 0.790 3.869 1.00 0.00 H new ATOM 0 HB3 LEU A 22 10.852 1.958 4.841 1.00 0.00 H new ATOM 0 HG LEU A 22 9.344 2.686 2.287 1.00 0.00 H new ATOM 0 HD11 LEU A 22 7.614 3.607 3.815 1.00 0.00 H new ATOM 0 HD12 LEU A 22 7.797 1.851 4.040 1.00 0.00 H new ATOM 0 HD13 LEU A 22 8.517 2.978 5.213 1.00 0.00 H new ATOM 0 HD21 LEU A 22 9.577 4.995 3.161 1.00 0.00 H new ATOM 0 HD22 LEU A 22 10.482 4.374 4.561 1.00 0.00 H new ATOM 0 HD23 LEU A 22 11.169 4.236 2.925 1.00 0.00 H new