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 Set 1.1: A 7 SER OG : rot 180:sc= -0.0324 USER MOD Set 1.2: A 11 GLN : amide:sc= -0.0973 K(o=-0.13,f=1.1) USER MOD Single : A 6 ASN : amide:sc= -0.0067 X(o=-0.0067,f=0) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 ASN : amide:sc= -0.171 X(o=-0.17,f=0) USER MOD Single : A 19 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 THR OG1 : rot -166:sc= 1.08 USER MOD ----------------------------------------------------------------- ATOM 80 N ASN A 6 -11.998 -0.099 -2.355 1.00 0.00 N ATOM 81 CA ASN A 6 -10.781 0.578 -2.903 1.00 0.00 C ATOM 82 C ASN A 6 -9.769 0.843 -1.784 1.00 0.00 C ATOM 83 O ASN A 6 -8.583 0.664 -1.971 1.00 0.00 O ATOM 84 CB ASN A 6 -11.280 1.898 -3.498 1.00 0.00 C ATOM 85 CG ASN A 6 -10.100 2.666 -4.104 1.00 0.00 C ATOM 86 OD1 ASN A 6 -9.863 3.807 -3.760 1.00 0.00 O ATOM 87 ND2 ASN A 6 -9.343 2.086 -4.998 1.00 0.00 N ATOM 0 HA ASN A 6 -10.277 -0.036 -3.649 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -12.032 1.703 -4.263 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -11.760 2.499 -2.725 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -8.556 2.591 -5.405 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -9.539 1.128 -5.289 1.00 0.00 H new ATOM 94 N SER A 7 -10.223 1.261 -0.624 1.00 0.00 N ATOM 95 CA SER A 7 -9.270 1.525 0.503 1.00 0.00 C ATOM 96 C SER A 7 -8.430 0.271 0.770 1.00 0.00 C ATOM 97 O SER A 7 -7.219 0.334 0.852 1.00 0.00 O ATOM 98 CB SER A 7 -10.144 1.859 1.713 1.00 0.00 C ATOM 99 OG SER A 7 -9.436 2.747 2.571 1.00 0.00 O ATOM 0 H SER A 7 -11.206 1.430 -0.410 1.00 0.00 H new ATOM 0 HA SER A 7 -8.579 2.338 0.279 1.00 0.00 H new ATOM 0 HB2 SER A 7 -11.078 2.317 1.387 1.00 0.00 H new ATOM 0 HB3 SER A 7 -10.406 0.947 2.250 1.00 0.00 H new ATOM 0 HG SER A 7 -9.993 2.965 3.347 1.00 0.00 H new ATOM 105 N TYR A 8 -9.069 -0.871 0.882 1.00 0.00 N ATOM 106 CA TYR A 8 -8.313 -2.139 1.120 1.00 0.00 C ATOM 107 C TYR A 8 -7.347 -2.387 -0.049 1.00 0.00 C ATOM 108 O TYR A 8 -6.201 -2.747 0.146 1.00 0.00 O ATOM 109 CB TYR A 8 -9.389 -3.236 1.190 1.00 0.00 C ATOM 110 CG TYR A 8 -8.764 -4.593 0.950 1.00 0.00 C ATOM 111 CD1 TYR A 8 -7.906 -5.149 1.905 1.00 0.00 C ATOM 112 CD2 TYR A 8 -9.042 -5.290 -0.232 1.00 0.00 C ATOM 113 CE1 TYR A 8 -7.325 -6.402 1.681 1.00 0.00 C ATOM 114 CE2 TYR A 8 -8.461 -6.544 -0.457 1.00 0.00 C ATOM 115 CZ TYR A 8 -7.602 -7.100 0.499 1.00 0.00 C ATOM 116 OH TYR A 8 -7.030 -8.335 0.277 1.00 0.00 O ATOM 0 H TYR A 8 -10.081 -0.977 0.819 1.00 0.00 H new ATOM 0 HA TYR A 8 -7.713 -2.111 2.030 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -9.875 -3.218 2.166 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -10.162 -3.046 0.445 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -7.692 -4.610 2.816 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -9.704 -4.861 -0.970 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -6.663 -6.831 2.419 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -8.675 -7.083 -1.368 1.00 0.00 H new ATOM 0 HH TYR A 8 -7.328 -8.682 -0.590 1.00 0.00 H new ATOM 126 N LEU A 9 -7.807 -2.187 -1.261 1.00 0.00 N ATOM 127 CA LEU A 9 -6.926 -2.398 -2.453 1.00 0.00 C ATOM 128 C LEU A 9 -5.792 -1.363 -2.452 1.00 0.00 C ATOM 129 O LEU A 9 -4.645 -1.682 -2.705 1.00 0.00 O ATOM 130 CB LEU A 9 -7.846 -2.197 -3.667 1.00 0.00 C ATOM 131 CG LEU A 9 -8.031 -3.524 -4.413 1.00 0.00 C ATOM 132 CD1 LEU A 9 -6.671 -4.057 -4.873 1.00 0.00 C ATOM 133 CD2 LEU A 9 -8.693 -4.548 -3.485 1.00 0.00 C ATOM 0 H LEU A 9 -8.757 -1.886 -1.476 1.00 0.00 H new ATOM 0 HA LEU A 9 -6.459 -3.383 -2.460 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -8.814 -1.816 -3.341 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -7.419 -1.451 -4.337 1.00 0.00 H new ATOM 0 HG LEU A 9 -8.665 -3.358 -5.284 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -6.810 -5.000 -5.402 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -6.203 -3.332 -5.539 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -6.031 -4.219 -4.005 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -8.824 -5.490 -4.017 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -8.061 -4.709 -2.611 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -9.666 -4.174 -3.165 1.00 0.00 H new ATOM 145 N TRP A 10 -6.113 -0.126 -2.156 1.00 0.00 N ATOM 146 CA TRP A 10 -5.075 0.947 -2.119 1.00 0.00 C ATOM 147 C TRP A 10 -4.083 0.677 -0.977 1.00 0.00 C ATOM 148 O TRP A 10 -2.888 0.826 -1.144 1.00 0.00 O ATOM 149 CB TRP A 10 -5.862 2.247 -1.876 1.00 0.00 C ATOM 150 CG TRP A 10 -4.969 3.288 -1.276 1.00 0.00 C ATOM 151 CD1 TRP A 10 -4.029 3.989 -1.949 1.00 0.00 C ATOM 152 CD2 TRP A 10 -4.917 3.751 0.103 1.00 0.00 C ATOM 153 NE1 TRP A 10 -3.399 4.850 -1.068 1.00 0.00 N ATOM 154 CE2 TRP A 10 -3.913 4.742 0.208 1.00 0.00 C ATOM 155 CE3 TRP A 10 -5.636 3.410 1.262 1.00 0.00 C ATOM 156 CZ2 TRP A 10 -3.632 5.372 1.421 1.00 0.00 C ATOM 157 CZ3 TRP A 10 -5.357 4.043 2.484 1.00 0.00 C ATOM 158 CH2 TRP A 10 -4.357 5.022 2.563 1.00 0.00 C ATOM 0 H TRP A 10 -7.059 0.186 -1.937 1.00 0.00 H new ATOM 0 HA TRP A 10 -4.488 0.999 -3.036 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -6.276 2.611 -2.816 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -6.703 2.052 -1.211 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -3.806 3.893 -3.001 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -2.646 5.487 -1.330 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -6.408 2.656 1.212 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -2.860 6.125 1.477 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -5.916 3.774 3.368 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -4.147 5.505 3.506 1.00 0.00 H new ATOM 169 N GLN A 11 -4.568 0.281 0.177 1.00 0.00 N ATOM 170 CA GLN A 11 -3.650 -0.001 1.328 1.00 0.00 C ATOM 171 C GLN A 11 -2.571 -1.010 0.915 1.00 0.00 C ATOM 172 O GLN A 11 -1.399 -0.827 1.187 1.00 0.00 O ATOM 173 CB GLN A 11 -4.544 -0.600 2.419 1.00 0.00 C ATOM 174 CG GLN A 11 -5.133 0.519 3.283 1.00 0.00 C ATOM 175 CD GLN A 11 -6.520 0.104 3.784 1.00 0.00 C ATOM 176 OE1 GLN A 11 -6.723 -1.026 4.184 1.00 0.00 O ATOM 177 NE2 GLN A 11 -7.492 0.975 3.780 1.00 0.00 N ATOM 0 H GLN A 11 -5.559 0.141 0.371 1.00 0.00 H new ATOM 0 HA GLN A 11 -3.136 0.898 1.668 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -5.346 -1.181 1.965 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -3.966 -1.285 3.040 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -4.476 0.724 4.128 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -5.205 1.440 2.704 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -7.325 1.924 3.445 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -8.418 0.707 4.112 1.00 0.00 H new ATOM 186 N ARG A 12 -2.967 -2.073 0.256 1.00 0.00 N ATOM 187 CA ARG A 12 -1.984 -3.112 -0.186 1.00 0.00 C ATOM 188 C ARG A 12 -0.999 -2.530 -1.211 1.00 0.00 C ATOM 189 O ARG A 12 0.153 -2.918 -1.257 1.00 0.00 O ATOM 190 CB ARG A 12 -2.836 -4.209 -0.830 1.00 0.00 C ATOM 191 CG ARG A 12 -2.137 -5.562 -0.675 1.00 0.00 C ATOM 192 CD ARG A 12 -3.045 -6.671 -1.214 1.00 0.00 C ATOM 193 NE ARG A 12 -2.121 -7.781 -1.586 1.00 0.00 N ATOM 194 CZ ARG A 12 -2.161 -8.291 -2.788 1.00 0.00 C ATOM 195 NH1 ARG A 12 -3.140 -9.090 -3.124 1.00 0.00 N ATOM 196 NH2 ARG A 12 -1.224 -8.000 -3.652 1.00 0.00 N ATOM 0 H ARG A 12 -3.936 -2.266 0.004 1.00 0.00 H new ATOM 0 HA ARG A 12 -1.385 -3.485 0.644 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -3.820 -4.241 -0.362 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -2.993 -3.989 -1.886 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -1.190 -5.558 -1.215 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -1.905 -5.745 0.374 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -3.765 -6.992 -0.461 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -3.617 -6.328 -2.076 1.00 0.00 H new ATOM 0 HE ARG A 12 -1.457 -8.142 -0.901 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -3.870 -9.314 -2.448 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -3.173 -9.489 -4.062 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -0.462 -7.375 -3.387 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -1.254 -8.398 -4.591 1.00 0.00 H new ATOM 210 N TRP A 13 -1.442 -1.611 -2.035 1.00 0.00 N ATOM 211 CA TRP A 13 -0.527 -1.017 -3.058 1.00 0.00 C ATOM 212 C TRP A 13 0.576 -0.189 -2.375 1.00 0.00 C ATOM 213 O TRP A 13 1.733 -0.283 -2.730 1.00 0.00 O ATOM 214 CB TRP A 13 -1.442 -0.156 -3.961 1.00 0.00 C ATOM 215 CG TRP A 13 -1.001 1.279 -3.988 1.00 0.00 C ATOM 216 CD1 TRP A 13 -1.695 2.310 -3.459 1.00 0.00 C ATOM 217 CD2 TRP A 13 0.208 1.855 -4.567 1.00 0.00 C ATOM 218 NE1 TRP A 13 -0.991 3.482 -3.672 1.00 0.00 N ATOM 219 CE2 TRP A 13 0.189 3.253 -4.349 1.00 0.00 C ATOM 220 CE3 TRP A 13 1.308 1.306 -5.249 1.00 0.00 C ATOM 221 CZ2 TRP A 13 1.224 4.076 -4.794 1.00 0.00 C ATOM 222 CZ3 TRP A 13 2.351 2.131 -5.698 1.00 0.00 C ATOM 223 CH2 TRP A 13 2.310 3.513 -5.470 1.00 0.00 C ATOM 0 H TRP A 13 -2.395 -1.248 -2.043 1.00 0.00 H new ATOM 0 HA TRP A 13 -0.002 -1.770 -3.646 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -1.436 -0.558 -4.974 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -2.469 -0.215 -3.601 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -2.645 2.232 -2.952 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -1.306 4.403 -3.366 1.00 0.00 H new ATOM 0 HE3 TRP A 13 1.351 0.242 -5.429 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 1.186 5.141 -4.617 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 3.190 1.698 -6.222 1.00 0.00 H new ATOM 0 HH2 TRP A 13 3.117 4.142 -5.816 1.00 0.00 H new ATOM 234 N GLU A 14 0.228 0.617 -1.403 1.00 0.00 N ATOM 235 CA GLU A 14 1.265 1.448 -0.715 1.00 0.00 C ATOM 236 C GLU A 14 2.096 0.597 0.250 1.00 0.00 C ATOM 237 O GLU A 14 3.312 0.632 0.219 1.00 0.00 O ATOM 238 CB GLU A 14 0.484 2.523 0.041 1.00 0.00 C ATOM 239 CG GLU A 14 0.385 3.775 -0.832 1.00 0.00 C ATOM 240 CD GLU A 14 0.140 5.006 0.044 1.00 0.00 C ATOM 241 OE1 GLU A 14 0.916 5.226 0.960 1.00 0.00 O ATOM 242 OE2 GLU A 14 -0.816 5.713 -0.223 1.00 0.00 O ATOM 0 H GLU A 14 -0.724 0.736 -1.057 1.00 0.00 H new ATOM 0 HA GLU A 14 1.970 1.883 -1.424 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -0.513 2.159 0.291 1.00 0.00 H new ATOM 0 HB3 GLU A 14 0.982 2.759 0.982 1.00 0.00 H new ATOM 0 HG2 GLU A 14 1.304 3.903 -1.404 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -0.426 3.663 -1.552 1.00 0.00 H new ATOM 249 N ASN A 15 1.456 -0.170 1.104 1.00 0.00 N ATOM 250 CA ASN A 15 2.223 -1.024 2.068 1.00 0.00 C ATOM 251 C ASN A 15 3.261 -1.869 1.317 1.00 0.00 C ATOM 252 O ASN A 15 4.374 -2.041 1.775 1.00 0.00 O ATOM 253 CB ASN A 15 1.184 -1.925 2.747 1.00 0.00 C ATOM 254 CG ASN A 15 1.619 -2.213 4.190 1.00 0.00 C ATOM 255 OD1 ASN A 15 0.840 -2.062 5.111 1.00 0.00 O ATOM 256 ND2 ASN A 15 2.839 -2.620 4.430 1.00 0.00 N ATOM 0 H ASN A 15 0.441 -0.241 1.175 1.00 0.00 H new ATOM 0 HA ASN A 15 2.765 -0.423 2.798 1.00 0.00 H new ATOM 0 HB2 ASN A 15 0.208 -1.441 2.740 1.00 0.00 H new ATOM 0 HB3 ASN A 15 1.080 -2.859 2.194 1.00 0.00 H new ATOM 0 HD21 ASN A 15 3.134 -2.810 5.388 1.00 0.00 H new ATOM 0 HD22 ASN A 15 3.495 -2.748 3.659 1.00 0.00 H new ATOM 263 N TRP A 16 2.911 -2.382 0.162 1.00 0.00 N ATOM 264 CA TRP A 16 3.886 -3.196 -0.626 1.00 0.00 C ATOM 265 C TRP A 16 4.888 -2.265 -1.321 1.00 0.00 C ATOM 266 O TRP A 16 6.079 -2.507 -1.308 1.00 0.00 O ATOM 267 CB TRP A 16 3.042 -3.965 -1.656 1.00 0.00 C ATOM 268 CG TRP A 16 3.888 -4.324 -2.838 1.00 0.00 C ATOM 269 CD1 TRP A 16 4.728 -5.383 -2.903 1.00 0.00 C ATOM 270 CD2 TRP A 16 4.002 -3.632 -4.115 1.00 0.00 C ATOM 271 NE1 TRP A 16 5.346 -5.387 -4.141 1.00 0.00 N ATOM 272 CE2 TRP A 16 4.930 -4.327 -4.923 1.00 0.00 C ATOM 273 CE3 TRP A 16 3.392 -2.479 -4.646 1.00 0.00 C ATOM 274 CZ2 TRP A 16 5.245 -3.896 -6.212 1.00 0.00 C ATOM 275 CZ3 TRP A 16 3.708 -2.042 -5.942 1.00 0.00 C ATOM 276 CH2 TRP A 16 4.633 -2.750 -6.723 1.00 0.00 C ATOM 0 H TRP A 16 1.993 -2.272 -0.268 1.00 0.00 H new ATOM 0 HA TRP A 16 4.461 -3.879 -0.001 1.00 0.00 H new ATOM 0 HB2 TRP A 16 2.632 -4.868 -1.203 1.00 0.00 H new ATOM 0 HB3 TRP A 16 2.196 -3.356 -1.974 1.00 0.00 H new ATOM 0 HD1 TRP A 16 4.890 -6.106 -2.117 1.00 0.00 H new ATOM 0 HE1 TRP A 16 6.025 -6.087 -4.440 1.00 0.00 H new ATOM 0 HE3 TRP A 16 2.677 -1.928 -4.053 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 5.957 -4.445 -6.810 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 3.236 -1.156 -6.340 1.00 0.00 H new ATOM 0 HH2 TRP A 16 4.872 -2.409 -7.719 1.00 0.00 H new ATOM 287 N PHE A 17 4.407 -1.204 -1.929 1.00 0.00 N ATOM 288 CA PHE A 17 5.322 -0.250 -2.629 1.00 0.00 C ATOM 289 C PHE A 17 6.394 0.255 -1.660 1.00 0.00 C ATOM 290 O PHE A 17 7.572 0.149 -1.923 1.00 0.00 O ATOM 291 CB PHE A 17 4.424 0.902 -3.094 1.00 0.00 C ATOM 292 CG PHE A 17 5.213 1.849 -3.968 1.00 0.00 C ATOM 293 CD1 PHE A 17 5.641 1.439 -5.237 1.00 0.00 C ATOM 294 CD2 PHE A 17 5.512 3.138 -3.510 1.00 0.00 C ATOM 295 CE1 PHE A 17 6.369 2.318 -6.047 1.00 0.00 C ATOM 296 CE2 PHE A 17 6.239 4.016 -4.322 1.00 0.00 C ATOM 297 CZ PHE A 17 6.668 3.607 -5.590 1.00 0.00 C ATOM 0 H PHE A 17 3.418 -0.959 -1.969 1.00 0.00 H new ATOM 0 HA PHE A 17 5.843 -0.715 -3.466 1.00 0.00 H new ATOM 0 HB2 PHE A 17 3.571 0.509 -3.647 1.00 0.00 H new ATOM 0 HB3 PHE A 17 4.026 1.436 -2.231 1.00 0.00 H new ATOM 0 HD1 PHE A 17 5.409 0.445 -5.590 1.00 0.00 H new ATOM 0 HD2 PHE A 17 5.182 3.454 -2.531 1.00 0.00 H new ATOM 0 HE1 PHE A 17 6.700 2.002 -7.025 1.00 0.00 H new ATOM 0 HE2 PHE A 17 6.469 5.011 -3.970 1.00 0.00 H new ATOM 0 HZ PHE A 17 7.229 4.285 -6.215 1.00 0.00 H new ATOM 307 N TRP A 18 5.995 0.790 -0.531 1.00 0.00 N ATOM 308 CA TRP A 18 7.000 1.289 0.462 1.00 0.00 C ATOM 309 C TRP A 18 7.912 0.139 0.912 1.00 0.00 C ATOM 310 O TRP A 18 9.079 0.337 1.188 1.00 0.00 O ATOM 311 CB TRP A 18 6.180 1.823 1.642 1.00 0.00 C ATOM 312 CG TRP A 18 5.305 2.955 1.189 1.00 0.00 C ATOM 313 CD1 TRP A 18 4.027 3.151 1.589 1.00 0.00 C ATOM 314 CD2 TRP A 18 5.614 4.042 0.263 1.00 0.00 C ATOM 315 NE1 TRP A 18 3.531 4.281 0.967 1.00 0.00 N ATOM 316 CE2 TRP A 18 4.471 4.866 0.142 1.00 0.00 C ATOM 317 CE3 TRP A 18 6.761 4.388 -0.476 1.00 0.00 C ATOM 318 CZ2 TRP A 18 4.465 5.993 -0.681 1.00 0.00 C ATOM 319 CZ3 TRP A 18 6.758 5.522 -1.305 1.00 0.00 C ATOM 320 CH2 TRP A 18 5.612 6.322 -1.406 1.00 0.00 C ATOM 0 H TRP A 18 5.020 0.903 -0.254 1.00 0.00 H new ATOM 0 HA TRP A 18 7.644 2.061 0.041 1.00 0.00 H new ATOM 0 HB2 TRP A 18 5.568 1.024 2.061 1.00 0.00 H new ATOM 0 HB3 TRP A 18 6.847 2.163 2.435 1.00 0.00 H new ATOM 0 HD1 TRP A 18 3.483 2.526 2.282 1.00 0.00 H new ATOM 0 HE1 TRP A 18 2.585 4.639 1.101 1.00 0.00 H new ATOM 0 HE3 TRP A 18 7.649 3.778 -0.405 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 3.579 6.606 -0.757 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 7.644 5.779 -1.867 1.00 0.00 H new ATOM 0 HH2 TRP A 18 5.616 7.193 -2.045 1.00 0.00 H new ATOM 331 N ASN A 19 7.387 -1.062 0.980 1.00 0.00 N ATOM 332 CA ASN A 19 8.217 -2.236 1.404 1.00 0.00 C ATOM 333 C ASN A 19 9.413 -2.437 0.456 1.00 0.00 C ATOM 334 O ASN A 19 10.494 -2.789 0.884 1.00 0.00 O ATOM 335 CB ASN A 19 7.272 -3.439 1.321 1.00 0.00 C ATOM 336 CG ASN A 19 7.457 -4.328 2.552 1.00 0.00 C ATOM 337 OD1 ASN A 19 8.502 -4.918 2.736 1.00 0.00 O ATOM 338 ND2 ASN A 19 6.479 -4.451 3.407 1.00 0.00 N ATOM 0 H ASN A 19 6.415 -1.281 0.759 1.00 0.00 H new ATOM 0 HA ASN A 19 8.630 -2.097 2.403 1.00 0.00 H new ATOM 0 HB2 ASN A 19 6.239 -3.098 1.259 1.00 0.00 H new ATOM 0 HB3 ASN A 19 7.474 -4.010 0.415 1.00 0.00 H new ATOM 0 HD21 ASN A 19 6.592 -5.043 4.230 1.00 0.00 H new ATOM 0 HD22 ASN A 19 5.601 -3.955 3.252 1.00 0.00 H new ATOM 345 N VAL A 20 9.220 -2.227 -0.825 1.00 0.00 N ATOM 346 CA VAL A 20 10.345 -2.420 -1.801 1.00 0.00 C ATOM 347 C VAL A 20 10.925 -1.070 -2.262 1.00 0.00 C ATOM 348 O VAL A 20 12.074 -0.991 -2.655 1.00 0.00 O ATOM 349 CB VAL A 20 9.739 -3.186 -2.992 1.00 0.00 C ATOM 350 CG1 VAL A 20 9.222 -4.548 -2.522 1.00 0.00 C ATOM 351 CG2 VAL A 20 8.579 -2.392 -3.608 1.00 0.00 C ATOM 0 H VAL A 20 8.335 -1.931 -1.238 1.00 0.00 H new ATOM 0 HA VAL A 20 11.170 -2.967 -1.345 1.00 0.00 H new ATOM 0 HB VAL A 20 10.515 -3.324 -3.745 1.00 0.00 H new ATOM 0 HG11 VAL A 20 8.794 -5.086 -3.368 1.00 0.00 H new ATOM 0 HG12 VAL A 20 10.046 -5.126 -2.104 1.00 0.00 H new ATOM 0 HG13 VAL A 20 8.457 -4.403 -1.759 1.00 0.00 H new ATOM 0 HG21 VAL A 20 8.163 -2.948 -4.448 1.00 0.00 H new ATOM 0 HG22 VAL A 20 7.805 -2.237 -2.857 1.00 0.00 H new ATOM 0 HG23 VAL A 20 8.944 -1.426 -3.958 1.00 0.00 H new ATOM 361 N THR A 21 10.147 -0.014 -2.226 1.00 0.00 N ATOM 362 CA THR A 21 10.662 1.317 -2.674 1.00 0.00 C ATOM 363 C THR A 21 11.446 2.003 -1.549 1.00 0.00 C ATOM 364 O THR A 21 12.542 2.485 -1.757 1.00 0.00 O ATOM 365 CB THR A 21 9.413 2.131 -3.044 1.00 0.00 C ATOM 366 OG1 THR A 21 8.696 1.462 -4.076 1.00 0.00 O ATOM 367 CG2 THR A 21 9.826 3.523 -3.531 1.00 0.00 C ATOM 0 H THR A 21 9.179 -0.017 -1.906 1.00 0.00 H new ATOM 0 HA THR A 21 11.348 1.224 -3.516 1.00 0.00 H new ATOM 0 HB THR A 21 8.778 2.231 -2.164 1.00 0.00 H new ATOM 0 HG1 THR A 21 8.036 2.073 -4.465 1.00 0.00 H new ATOM 0 HG21 THR A 21 8.936 4.096 -3.792 1.00 0.00 H new ATOM 0 HG22 THR A 21 10.370 4.039 -2.740 1.00 0.00 H new ATOM 0 HG23 THR A 21 10.466 3.427 -4.408 1.00 0.00 H new ATOM 375 N LEU A 22 10.895 2.049 -0.365 1.00 0.00 N ATOM 376 CA LEU A 22 11.615 2.706 0.771 1.00 0.00 C ATOM 377 C LEU A 22 12.671 1.759 1.346 1.00 0.00 C ATOM 378 O LEU A 22 13.850 1.925 1.105 1.00 0.00 O ATOM 379 CB LEU A 22 10.538 3.027 1.817 1.00 0.00 C ATOM 380 CG LEU A 22 9.732 4.253 1.375 1.00 0.00 C ATOM 381 CD1 LEU A 22 8.517 4.418 2.291 1.00 0.00 C ATOM 382 CD2 LEU A 22 10.607 5.506 1.463 1.00 0.00 C ATOM 0 H LEU A 22 9.980 1.662 -0.133 1.00 0.00 H new ATOM 0 HA LEU A 22 12.139 3.608 0.454 1.00 0.00 H new ATOM 0 HB2 LEU A 22 9.875 2.171 1.944 1.00 0.00 H new ATOM 0 HB3 LEU A 22 11.003 3.216 2.785 1.00 0.00 H new ATOM 0 HG LEU A 22 9.401 4.115 0.346 1.00 0.00 H new ATOM 0 HD11 LEU A 22 7.942 5.290 1.979 1.00 0.00 H new ATOM 0 HD12 LEU A 22 7.891 3.528 2.228 1.00 0.00 H new ATOM 0 HD13 LEU A 22 8.852 4.554 3.319 1.00 0.00 H new ATOM 0 HD21 LEU A 22 10.030 6.375 1.148 1.00 0.00 H new ATOM 0 HD22 LEU A 22 10.941 5.645 2.491 1.00 0.00 H new ATOM 0 HD23 LEU A 22 11.474 5.391 0.813 1.00 0.00 H new