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 K(o=0,f=-0.52) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 GLN : amide:sc= -0.151 K(o=-0.15,f=-0.66) USER MOD Single : A 15 ASN : amide:sc= -0.368 X(o=-0.37,f=-0.0041) USER MOD Single : A 19 ASN : amide:sc= 1.1 K(o=1.1,f=-0.13) USER MOD Single : A 21 THR OG1 : rot 104:sc= 1.24 USER MOD ----------------------------------------------------------------- ATOM 80 N ASN A 6 -11.896 0.811 -2.341 1.00 0.00 N ATOM 81 CA ASN A 6 -10.467 1.133 -2.646 1.00 0.00 C ATOM 82 C ASN A 6 -9.640 1.274 -1.358 1.00 0.00 C ATOM 83 O ASN A 6 -8.430 1.209 -1.400 1.00 0.00 O ATOM 84 CB ASN A 6 -10.503 2.463 -3.406 1.00 0.00 C ATOM 85 CG ASN A 6 -9.120 2.753 -4.000 1.00 0.00 C ATOM 86 OD1 ASN A 6 -8.485 1.873 -4.546 1.00 0.00 O ATOM 87 ND2 ASN A 6 -8.623 3.958 -3.918 1.00 0.00 N ATOM 0 HA ASN A 6 -9.998 0.340 -3.228 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -11.249 2.420 -4.200 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -10.798 3.269 -2.735 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -7.704 4.158 -4.312 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -9.154 4.699 -3.460 1.00 0.00 H new ATOM 94 N SER A 7 -10.273 1.464 -0.220 1.00 0.00 N ATOM 95 CA SER A 7 -9.500 1.602 1.059 1.00 0.00 C ATOM 96 C SER A 7 -8.528 0.423 1.214 1.00 0.00 C ATOM 97 O SER A 7 -7.345 0.609 1.434 1.00 0.00 O ATOM 98 CB SER A 7 -10.549 1.585 2.174 1.00 0.00 C ATOM 99 OG SER A 7 -9.958 2.044 3.384 1.00 0.00 O ATOM 0 H SER A 7 -11.286 1.529 -0.123 1.00 0.00 H new ATOM 0 HA SER A 7 -8.905 2.515 1.083 1.00 0.00 H new ATOM 0 HB2 SER A 7 -11.393 2.220 1.904 1.00 0.00 H new ATOM 0 HB3 SER A 7 -10.939 0.576 2.306 1.00 0.00 H new ATOM 0 HG SER A 7 -10.628 2.036 4.099 1.00 0.00 H new ATOM 105 N TYR A 8 -9.018 -0.786 1.080 1.00 0.00 N ATOM 106 CA TYR A 8 -8.125 -1.980 1.196 1.00 0.00 C ATOM 107 C TYR A 8 -7.254 -2.095 -0.062 1.00 0.00 C ATOM 108 O TYR A 8 -6.079 -2.400 0.014 1.00 0.00 O ATOM 109 CB TYR A 8 -9.073 -3.179 1.319 1.00 0.00 C ATOM 110 CG TYR A 8 -8.294 -4.469 1.185 1.00 0.00 C ATOM 111 CD1 TYR A 8 -7.593 -4.983 2.281 1.00 0.00 C ATOM 112 CD2 TYR A 8 -8.276 -5.149 -0.040 1.00 0.00 C ATOM 113 CE1 TYR A 8 -6.872 -6.175 2.154 1.00 0.00 C ATOM 114 CE2 TYR A 8 -7.556 -6.341 -0.167 1.00 0.00 C ATOM 115 CZ TYR A 8 -6.853 -6.855 0.929 1.00 0.00 C ATOM 116 OH TYR A 8 -6.144 -8.033 0.800 1.00 0.00 O ATOM 0 H TYR A 8 -9.999 -0.997 0.895 1.00 0.00 H new ATOM 0 HA TYR A 8 -7.449 -1.919 2.049 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -9.585 -3.152 2.281 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -9.841 -3.126 0.548 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -7.608 -4.459 3.225 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -8.818 -4.753 -0.886 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -6.330 -6.571 3.000 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -7.542 -6.865 -1.111 1.00 0.00 H new ATOM 0 HH TYR A 8 -6.238 -8.373 -0.114 1.00 0.00 H new ATOM 126 N LEU A 9 -7.828 -1.849 -1.218 1.00 0.00 N ATOM 127 CA LEU A 9 -7.047 -1.936 -2.493 1.00 0.00 C ATOM 128 C LEU A 9 -5.862 -0.963 -2.463 1.00 0.00 C ATOM 129 O LEU A 9 -4.789 -1.271 -2.944 1.00 0.00 O ATOM 130 CB LEU A 9 -8.035 -1.544 -3.595 1.00 0.00 C ATOM 131 CG LEU A 9 -8.924 -2.740 -3.945 1.00 0.00 C ATOM 132 CD1 LEU A 9 -10.036 -2.292 -4.896 1.00 0.00 C ATOM 133 CD2 LEU A 9 -8.079 -3.823 -4.623 1.00 0.00 C ATOM 0 H LEU A 9 -8.808 -1.591 -1.332 1.00 0.00 H new ATOM 0 HA LEU A 9 -6.633 -2.932 -2.652 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -8.650 -0.707 -3.264 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -7.493 -1.211 -4.480 1.00 0.00 H new ATOM 0 HG LEU A 9 -9.367 -3.141 -3.033 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -10.668 -3.145 -5.144 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -10.638 -1.522 -4.414 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -9.595 -1.890 -5.808 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -8.711 -4.675 -4.872 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -7.635 -3.421 -5.534 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -7.288 -4.144 -3.946 1.00 0.00 H new ATOM 145 N TRP A 10 -6.049 0.206 -1.895 1.00 0.00 N ATOM 146 CA TRP A 10 -4.935 1.201 -1.825 1.00 0.00 C ATOM 147 C TRP A 10 -3.832 0.695 -0.885 1.00 0.00 C ATOM 148 O TRP A 10 -2.663 0.704 -1.226 1.00 0.00 O ATOM 149 CB TRP A 10 -5.578 2.481 -1.270 1.00 0.00 C ATOM 150 CG TRP A 10 -4.512 3.413 -0.777 1.00 0.00 C ATOM 151 CD1 TRP A 10 -3.784 4.241 -1.558 1.00 0.00 C ATOM 152 CD2 TRP A 10 -4.040 3.615 0.586 1.00 0.00 C ATOM 153 NE1 TRP A 10 -2.900 4.944 -0.760 1.00 0.00 N ATOM 154 CE2 TRP A 10 -3.018 4.593 0.569 1.00 0.00 C ATOM 155 CE3 TRP A 10 -4.397 3.051 1.824 1.00 0.00 C ATOM 156 CZ2 TRP A 10 -2.372 4.997 1.738 1.00 0.00 C ATOM 157 CZ3 TRP A 10 -3.749 3.456 3.003 1.00 0.00 C ATOM 158 CH2 TRP A 10 -2.739 4.427 2.959 1.00 0.00 C ATOM 0 H TRP A 10 -6.927 0.512 -1.477 1.00 0.00 H new ATOM 0 HA TRP A 10 -4.469 1.370 -2.796 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -6.169 2.968 -2.046 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -6.261 2.233 -0.458 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -3.877 4.338 -2.630 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -2.240 5.638 -1.112 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -5.174 2.302 1.869 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -1.594 5.745 1.699 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -4.031 3.017 3.949 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -2.245 4.734 3.869 1.00 0.00 H new ATOM 169 N GLN A 11 -4.196 0.257 0.296 1.00 0.00 N ATOM 170 CA GLN A 11 -3.170 -0.247 1.260 1.00 0.00 C ATOM 171 C GLN A 11 -2.487 -1.500 0.697 1.00 0.00 C ATOM 172 O GLN A 11 -1.283 -1.641 0.778 1.00 0.00 O ATOM 173 CB GLN A 11 -3.943 -0.579 2.541 1.00 0.00 C ATOM 174 CG GLN A 11 -2.956 -0.761 3.701 1.00 0.00 C ATOM 175 CD GLN A 11 -3.304 -2.033 4.481 1.00 0.00 C ATOM 176 OE1 GLN A 11 -3.572 -3.064 3.898 1.00 0.00 O ATOM 177 NE2 GLN A 11 -3.308 -2.005 5.786 1.00 0.00 N ATOM 0 H GLN A 11 -5.158 0.227 0.633 1.00 0.00 H new ATOM 0 HA GLN A 11 -2.385 0.486 1.445 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -4.647 0.220 2.771 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -4.527 -1.488 2.401 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -1.938 -0.825 3.318 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -2.994 0.105 4.362 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -3.083 -1.140 6.278 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -3.536 -2.848 6.313 1.00 0.00 H new ATOM 186 N ARG A 12 -3.244 -2.400 0.115 1.00 0.00 N ATOM 187 CA ARG A 12 -2.634 -3.637 -0.470 1.00 0.00 C ATOM 188 C ARG A 12 -1.655 -3.266 -1.597 1.00 0.00 C ATOM 189 O ARG A 12 -0.740 -4.006 -1.904 1.00 0.00 O ATOM 190 CB ARG A 12 -3.816 -4.439 -1.026 1.00 0.00 C ATOM 191 CG ARG A 12 -3.436 -5.918 -1.124 1.00 0.00 C ATOM 192 CD ARG A 12 -2.941 -6.228 -2.540 1.00 0.00 C ATOM 193 NE ARG A 12 -2.986 -7.713 -2.648 1.00 0.00 N ATOM 194 CZ ARG A 12 -1.966 -8.431 -2.257 1.00 0.00 C ATOM 195 NH1 ARG A 12 -0.837 -8.375 -2.915 1.00 0.00 N ATOM 196 NH2 ARG A 12 -2.077 -9.207 -1.210 1.00 0.00 N ATOM 0 H ARG A 12 -4.257 -2.332 0.020 1.00 0.00 H new ATOM 0 HA ARG A 12 -2.067 -4.206 0.267 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -4.685 -4.319 -0.379 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -4.095 -4.059 -2.009 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -2.659 -6.153 -0.397 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -4.297 -6.542 -0.884 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -3.576 -5.758 -3.292 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -1.930 -5.851 -2.696 1.00 0.00 H new ATOM 0 HE ARG A 12 -3.815 -8.171 -3.028 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -0.753 -7.771 -3.733 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -0.041 -8.935 -2.610 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -2.959 -9.252 -0.699 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -1.282 -9.768 -0.904 1.00 0.00 H new ATOM 210 N TRP A 13 -1.845 -2.123 -2.210 1.00 0.00 N ATOM 211 CA TRP A 13 -0.937 -1.686 -3.313 1.00 0.00 C ATOM 212 C TRP A 13 0.291 -0.974 -2.735 1.00 0.00 C ATOM 213 O TRP A 13 1.423 -1.324 -3.017 1.00 0.00 O ATOM 214 CB TRP A 13 -1.770 -0.693 -4.133 1.00 0.00 C ATOM 215 CG TRP A 13 -1.665 -0.994 -5.593 1.00 0.00 C ATOM 216 CD1 TRP A 13 -2.609 -0.676 -6.504 1.00 0.00 C ATOM 217 CD2 TRP A 13 -0.589 -1.648 -6.329 1.00 0.00 C ATOM 218 NE1 TRP A 13 -2.190 -1.100 -7.751 1.00 0.00 N ATOM 219 CE2 TRP A 13 -0.950 -1.706 -7.695 1.00 0.00 C ATOM 220 CE3 TRP A 13 0.648 -2.195 -5.947 1.00 0.00 C ATOM 221 CZ2 TRP A 13 -0.112 -2.286 -8.649 1.00 0.00 C ATOM 222 CZ3 TRP A 13 1.495 -2.778 -6.903 1.00 0.00 C ATOM 223 CH2 TRP A 13 1.115 -2.824 -8.251 1.00 0.00 C ATOM 0 H TRP A 13 -2.597 -1.470 -1.990 1.00 0.00 H new ATOM 0 HA TRP A 13 -0.579 -2.526 -3.908 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -2.813 -0.741 -3.821 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -1.426 0.323 -3.941 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -3.541 -0.172 -6.293 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -2.730 -0.980 -8.608 1.00 0.00 H new ATOM 0 HE3 TRP A 13 0.949 -2.167 -4.910 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -0.410 -2.319 -9.687 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 2.444 -3.193 -6.598 1.00 0.00 H new ATOM 0 HH2 TRP A 13 1.770 -3.275 -8.982 1.00 0.00 H new ATOM 234 N GLU A 14 0.065 0.033 -1.936 1.00 0.00 N ATOM 235 CA GLU A 14 1.197 0.802 -1.340 1.00 0.00 C ATOM 236 C GLU A 14 1.957 -0.031 -0.297 1.00 0.00 C ATOM 237 O GLU A 14 3.117 0.222 -0.036 1.00 0.00 O ATOM 238 CB GLU A 14 0.541 2.025 -0.702 1.00 0.00 C ATOM 239 CG GLU A 14 -0.186 2.829 -1.790 1.00 0.00 C ATOM 240 CD GLU A 14 0.023 4.333 -1.567 1.00 0.00 C ATOM 241 OE1 GLU A 14 0.126 4.743 -0.420 1.00 0.00 O ATOM 242 OE2 GLU A 14 0.070 5.053 -2.550 1.00 0.00 O ATOM 0 H GLU A 14 -0.863 0.359 -1.668 1.00 0.00 H new ATOM 0 HA GLU A 14 1.940 1.077 -2.088 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -0.163 1.714 0.070 1.00 0.00 H new ATOM 0 HB3 GLU A 14 1.294 2.645 -0.216 1.00 0.00 H new ATOM 0 HG2 GLU A 14 0.188 2.544 -2.774 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -1.251 2.596 -1.774 1.00 0.00 H new ATOM 249 N ASN A 15 1.330 -1.024 0.293 1.00 0.00 N ATOM 250 CA ASN A 15 2.048 -1.865 1.304 1.00 0.00 C ATOM 251 C ASN A 15 3.364 -2.374 0.702 1.00 0.00 C ATOM 252 O ASN A 15 4.428 -2.153 1.248 1.00 0.00 O ATOM 253 CB ASN A 15 1.100 -3.031 1.617 1.00 0.00 C ATOM 254 CG ASN A 15 1.837 -4.120 2.408 1.00 0.00 C ATOM 255 OD1 ASN A 15 1.599 -5.294 2.205 1.00 0.00 O ATOM 256 ND2 ASN A 15 2.728 -3.786 3.307 1.00 0.00 N ATOM 0 H ASN A 15 0.360 -1.286 0.119 1.00 0.00 H new ATOM 0 HA ASN A 15 2.298 -1.310 2.208 1.00 0.00 H new ATOM 0 HB2 ASN A 15 0.246 -2.670 2.191 1.00 0.00 H new ATOM 0 HB3 ASN A 15 0.708 -3.448 0.690 1.00 0.00 H new ATOM 0 HD21 ASN A 15 3.218 -4.510 3.833 1.00 0.00 H new ATOM 0 HD22 ASN A 15 2.932 -2.802 3.482 1.00 0.00 H new ATOM 263 N TRP A 16 3.297 -3.033 -0.431 1.00 0.00 N ATOM 264 CA TRP A 16 4.546 -3.535 -1.082 1.00 0.00 C ATOM 265 C TRP A 16 5.382 -2.343 -1.573 1.00 0.00 C ATOM 266 O TRP A 16 6.590 -2.329 -1.445 1.00 0.00 O ATOM 267 CB TRP A 16 4.071 -4.400 -2.263 1.00 0.00 C ATOM 268 CG TRP A 16 5.105 -4.396 -3.352 1.00 0.00 C ATOM 269 CD1 TRP A 16 6.176 -5.222 -3.411 1.00 0.00 C ATOM 270 CD2 TRP A 16 5.187 -3.536 -4.526 1.00 0.00 C ATOM 271 NE1 TRP A 16 6.907 -4.924 -4.546 1.00 0.00 N ATOM 272 CE2 TRP A 16 6.338 -3.892 -5.267 1.00 0.00 C ATOM 273 CE3 TRP A 16 4.380 -2.490 -5.017 1.00 0.00 C ATOM 274 CZ2 TRP A 16 6.679 -3.238 -6.449 1.00 0.00 C ATOM 275 CZ3 TRP A 16 4.721 -1.829 -6.208 1.00 0.00 C ATOM 276 CH2 TRP A 16 5.868 -2.202 -6.923 1.00 0.00 C ATOM 0 H TRP A 16 2.433 -3.244 -0.931 1.00 0.00 H new ATOM 0 HA TRP A 16 5.173 -4.110 -0.401 1.00 0.00 H new ATOM 0 HB2 TRP A 16 3.889 -5.421 -1.927 1.00 0.00 H new ATOM 0 HB3 TRP A 16 3.125 -4.018 -2.647 1.00 0.00 H new ATOM 0 HD1 TRP A 16 6.419 -5.988 -2.690 1.00 0.00 H new ATOM 0 HE1 TRP A 16 7.763 -5.408 -4.818 1.00 0.00 H new ATOM 0 HE3 TRP A 16 3.494 -2.195 -4.474 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 7.564 -3.529 -6.996 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 4.096 -1.029 -6.576 1.00 0.00 H new ATOM 0 HH2 TRP A 16 6.125 -1.690 -7.839 1.00 0.00 H new ATOM 287 N PHE A 17 4.735 -1.350 -2.137 1.00 0.00 N ATOM 288 CA PHE A 17 5.468 -0.151 -2.651 1.00 0.00 C ATOM 289 C PHE A 17 6.306 0.485 -1.533 1.00 0.00 C ATOM 290 O PHE A 17 7.498 0.668 -1.676 1.00 0.00 O ATOM 291 CB PHE A 17 4.365 0.805 -3.130 1.00 0.00 C ATOM 292 CG PHE A 17 4.919 2.203 -3.307 1.00 0.00 C ATOM 293 CD1 PHE A 17 5.839 2.470 -4.327 1.00 0.00 C ATOM 294 CD2 PHE A 17 4.506 3.231 -2.449 1.00 0.00 C ATOM 295 CE1 PHE A 17 6.348 3.764 -4.489 1.00 0.00 C ATOM 296 CE2 PHE A 17 5.014 4.524 -2.612 1.00 0.00 C ATOM 297 CZ PHE A 17 5.935 4.791 -3.632 1.00 0.00 C ATOM 0 H PHE A 17 3.723 -1.320 -2.264 1.00 0.00 H new ATOM 0 HA PHE A 17 6.165 -0.399 -3.451 1.00 0.00 H new ATOM 0 HB2 PHE A 17 3.951 0.449 -4.073 1.00 0.00 H new ATOM 0 HB3 PHE A 17 3.548 0.819 -2.408 1.00 0.00 H new ATOM 0 HD1 PHE A 17 6.156 1.678 -4.989 1.00 0.00 H new ATOM 0 HD2 PHE A 17 3.796 3.025 -1.662 1.00 0.00 H new ATOM 0 HE1 PHE A 17 7.059 3.970 -5.275 1.00 0.00 H new ATOM 0 HE2 PHE A 17 4.696 5.316 -1.951 1.00 0.00 H new ATOM 0 HZ PHE A 17 6.327 5.789 -3.758 1.00 0.00 H new ATOM 307 N TRP A 18 5.692 0.823 -0.426 1.00 0.00 N ATOM 308 CA TRP A 18 6.456 1.448 0.699 1.00 0.00 C ATOM 309 C TRP A 18 7.540 0.491 1.208 1.00 0.00 C ATOM 310 O TRP A 18 8.642 0.902 1.503 1.00 0.00 O ATOM 311 CB TRP A 18 5.424 1.719 1.798 1.00 0.00 C ATOM 312 CG TRP A 18 4.560 2.878 1.411 1.00 0.00 C ATOM 313 CD1 TRP A 18 3.208 2.860 1.386 1.00 0.00 C ATOM 314 CD2 TRP A 18 4.958 4.220 1.001 1.00 0.00 C ATOM 315 NE1 TRP A 18 2.750 4.100 0.980 1.00 0.00 N ATOM 316 CE2 TRP A 18 3.790 4.973 0.732 1.00 0.00 C ATOM 317 CE3 TRP A 18 6.205 4.850 0.835 1.00 0.00 C ATOM 318 CZ2 TRP A 18 3.856 6.302 0.314 1.00 0.00 C ATOM 319 CZ3 TRP A 18 6.276 6.188 0.415 1.00 0.00 C ATOM 320 CH2 TRP A 18 5.104 6.913 0.156 1.00 0.00 C ATOM 0 H TRP A 18 4.695 0.693 -0.252 1.00 0.00 H new ATOM 0 HA TRP A 18 6.960 2.362 0.384 1.00 0.00 H new ATOM 0 HB2 TRP A 18 4.809 0.833 1.958 1.00 0.00 H new ATOM 0 HB3 TRP A 18 5.930 1.930 2.740 1.00 0.00 H new ATOM 0 HD1 TRP A 18 2.587 2.014 1.642 1.00 0.00 H new ATOM 0 HE1 TRP A 18 1.764 4.340 0.876 1.00 0.00 H new ATOM 0 HE3 TRP A 18 7.114 4.301 1.032 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 2.950 6.855 0.114 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 7.239 6.661 0.291 1.00 0.00 H new ATOM 0 HH2 TRP A 18 5.165 7.942 -0.165 1.00 0.00 H new ATOM 331 N ASN A 19 7.234 -0.782 1.318 1.00 0.00 N ATOM 332 CA ASN A 19 8.252 -1.765 1.818 1.00 0.00 C ATOM 333 C ASN A 19 9.554 -1.691 1.004 1.00 0.00 C ATOM 334 O ASN A 19 10.636 -1.727 1.559 1.00 0.00 O ATOM 335 CB ASN A 19 7.599 -3.140 1.656 1.00 0.00 C ATOM 336 CG ASN A 19 7.001 -3.574 2.994 1.00 0.00 C ATOM 337 OD1 ASN A 19 7.646 -4.256 3.766 1.00 0.00 O ATOM 338 ND2 ASN A 19 5.790 -3.204 3.308 1.00 0.00 N ATOM 0 H ASN A 19 6.326 -1.182 1.084 1.00 0.00 H new ATOM 0 HA ASN A 19 8.527 -1.557 2.852 1.00 0.00 H new ATOM 0 HB2 ASN A 19 6.822 -3.099 0.893 1.00 0.00 H new ATOM 0 HB3 ASN A 19 8.337 -3.869 1.320 1.00 0.00 H new ATOM 0 HD21 ASN A 19 5.386 -3.487 4.201 1.00 0.00 H new ATOM 0 HD22 ASN A 19 5.248 -2.632 2.661 1.00 0.00 H new ATOM 345 N VAL A 20 9.464 -1.593 -0.301 1.00 0.00 N ATOM 346 CA VAL A 20 10.710 -1.521 -1.135 1.00 0.00 C ATOM 347 C VAL A 20 11.161 -0.062 -1.329 1.00 0.00 C ATOM 348 O VAL A 20 12.315 0.202 -1.606 1.00 0.00 O ATOM 349 CB VAL A 20 10.360 -2.172 -2.485 1.00 0.00 C ATOM 350 CG1 VAL A 20 9.939 -3.629 -2.259 1.00 0.00 C ATOM 351 CG2 VAL A 20 9.214 -1.413 -3.167 1.00 0.00 C ATOM 0 H VAL A 20 8.589 -1.560 -0.824 1.00 0.00 H new ATOM 0 HA VAL A 20 11.538 -2.038 -0.650 1.00 0.00 H new ATOM 0 HB VAL A 20 11.240 -2.136 -3.128 1.00 0.00 H new ATOM 0 HG11 VAL A 20 9.691 -4.089 -3.216 1.00 0.00 H new ATOM 0 HG12 VAL A 20 10.759 -4.177 -1.795 1.00 0.00 H new ATOM 0 HG13 VAL A 20 9.067 -3.659 -1.606 1.00 0.00 H new ATOM 0 HG21 VAL A 20 8.980 -1.887 -4.120 1.00 0.00 H new ATOM 0 HG22 VAL A 20 8.333 -1.432 -2.526 1.00 0.00 H new ATOM 0 HG23 VAL A 20 9.514 -0.380 -3.340 1.00 0.00 H new ATOM 361 N THR A 21 10.264 0.887 -1.181 1.00 0.00 N ATOM 362 CA THR A 21 10.651 2.324 -1.352 1.00 0.00 C ATOM 363 C THR A 21 11.290 2.864 -0.065 1.00 0.00 C ATOM 364 O THR A 21 12.088 3.781 -0.099 1.00 0.00 O ATOM 365 CB THR A 21 9.341 3.062 -1.665 1.00 0.00 C ATOM 366 OG1 THR A 21 8.816 2.587 -2.899 1.00 0.00 O ATOM 367 CG2 THR A 21 9.602 4.567 -1.775 1.00 0.00 C ATOM 0 H THR A 21 9.283 0.728 -0.950 1.00 0.00 H new ATOM 0 HA THR A 21 11.387 2.458 -2.145 1.00 0.00 H new ATOM 0 HB THR A 21 8.627 2.878 -0.862 1.00 0.00 H new ATOM 0 HG1 THR A 21 8.059 1.990 -2.724 1.00 0.00 H new ATOM 0 HG21 THR A 21 8.668 5.083 -1.997 1.00 0.00 H new ATOM 0 HG22 THR A 21 10.005 4.936 -0.832 1.00 0.00 H new ATOM 0 HG23 THR A 21 10.319 4.754 -2.574 1.00 0.00 H new ATOM 375 N LEU A 22 10.949 2.299 1.066 1.00 0.00 N ATOM 376 CA LEU A 22 11.540 2.774 2.358 1.00 0.00 C ATOM 377 C LEU A 22 12.919 2.140 2.594 1.00 0.00 C ATOM 378 O LEU A 22 13.663 2.569 3.454 1.00 0.00 O ATOM 379 CB LEU A 22 10.553 2.329 3.443 1.00 0.00 C ATOM 380 CG LEU A 22 9.258 3.141 3.332 1.00 0.00 C ATOM 381 CD1 LEU A 22 8.161 2.476 4.168 1.00 0.00 C ATOM 382 CD2 LEU A 22 9.497 4.563 3.848 1.00 0.00 C ATOM 0 H LEU A 22 10.286 1.528 1.152 1.00 0.00 H new ATOM 0 HA LEU A 22 11.689 3.854 2.359 1.00 0.00 H new ATOM 0 HB2 LEU A 22 10.337 1.266 3.337 1.00 0.00 H new ATOM 0 HB3 LEU A 22 10.996 2.467 4.429 1.00 0.00 H new ATOM 0 HG LEU A 22 8.947 3.180 2.288 1.00 0.00 H new ATOM 0 HD11 LEU A 22 7.241 3.055 4.088 1.00 0.00 H new ATOM 0 HD12 LEU A 22 7.986 1.465 3.801 1.00 0.00 H new ATOM 0 HD13 LEU A 22 8.474 2.434 5.211 1.00 0.00 H new ATOM 0 HD21 LEU A 22 8.575 5.139 3.768 1.00 0.00 H new ATOM 0 HD22 LEU A 22 9.811 4.524 4.891 1.00 0.00 H new ATOM 0 HD23 LEU A 22 10.275 5.040 3.253 1.00 0.00 H new