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= -0.088 K(o=-0.088,f=-0.94) 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= -0.158 X(o=-0.16,f=0) USER MOD Single : A 15 ASN : amide:sc= -0.0212 X(o=-0.021,f=0) USER MOD Single : A 19 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 THR OG1 : rot 91:sc= 1.29 USER MOD ----------------------------------------------------------------- ATOM 80 N ASN A 6 -11.530 -0.564 -2.420 1.00 0.00 N ATOM 81 CA ASN A 6 -10.400 0.415 -2.488 1.00 0.00 C ATOM 82 C ASN A 6 -9.671 0.494 -1.142 1.00 0.00 C ATOM 83 O ASN A 6 -8.466 0.619 -1.101 1.00 0.00 O ATOM 84 CB ASN A 6 -11.044 1.761 -2.826 1.00 0.00 C ATOM 85 CG ASN A 6 -9.950 2.805 -3.074 1.00 0.00 C ATOM 86 OD1 ASN A 6 -9.317 3.274 -2.147 1.00 0.00 O ATOM 87 ND2 ASN A 6 -9.697 3.192 -4.294 1.00 0.00 N ATOM 0 HA ASN A 6 -9.659 0.122 -3.232 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -11.674 1.663 -3.710 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -11.689 2.083 -2.009 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -8.970 3.886 -4.469 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -10.226 2.801 -5.073 1.00 0.00 H new ATOM 94 N SER A 7 -10.385 0.426 -0.041 1.00 0.00 N ATOM 95 CA SER A 7 -9.711 0.500 1.297 1.00 0.00 C ATOM 96 C SER A 7 -8.582 -0.537 1.379 1.00 0.00 C ATOM 97 O SER A 7 -7.496 -0.249 1.842 1.00 0.00 O ATOM 98 CB SER A 7 -10.802 0.189 2.322 1.00 0.00 C ATOM 99 OG SER A 7 -10.304 0.446 3.631 1.00 0.00 O ATOM 0 H SER A 7 -11.399 0.323 -0.011 1.00 0.00 H new ATOM 0 HA SER A 7 -9.261 1.477 1.474 1.00 0.00 H new ATOM 0 HB2 SER A 7 -11.683 0.801 2.129 1.00 0.00 H new ATOM 0 HB3 SER A 7 -11.112 -0.853 2.236 1.00 0.00 H new ATOM 0 HG SER A 7 -11.001 0.249 4.291 1.00 0.00 H new ATOM 105 N TYR A 8 -8.832 -1.738 0.917 1.00 0.00 N ATOM 106 CA TYR A 8 -7.778 -2.797 0.951 1.00 0.00 C ATOM 107 C TYR A 8 -6.798 -2.604 -0.218 1.00 0.00 C ATOM 108 O TYR A 8 -5.606 -2.795 -0.074 1.00 0.00 O ATOM 109 CB TYR A 8 -8.545 -4.121 0.815 1.00 0.00 C ATOM 110 CG TYR A 8 -7.595 -5.232 0.427 1.00 0.00 C ATOM 111 CD1 TYR A 8 -6.721 -5.771 1.379 1.00 0.00 C ATOM 112 CD2 TYR A 8 -7.588 -5.719 -0.886 1.00 0.00 C ATOM 113 CE1 TYR A 8 -5.841 -6.797 1.016 1.00 0.00 C ATOM 114 CE2 TYR A 8 -6.708 -6.744 -1.247 1.00 0.00 C ATOM 115 CZ TYR A 8 -5.834 -7.283 -0.296 1.00 0.00 C ATOM 116 OH TYR A 8 -4.965 -8.293 -0.653 1.00 0.00 O ATOM 0 H TYR A 8 -9.724 -2.030 0.517 1.00 0.00 H new ATOM 0 HA TYR A 8 -7.184 -2.768 1.864 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -9.037 -4.364 1.757 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -9.328 -4.022 0.063 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -6.726 -5.396 2.392 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -8.262 -5.303 -1.620 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -5.167 -7.214 1.749 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -6.703 -7.120 -2.260 1.00 0.00 H new ATOM 0 HH TYR A 8 -5.090 -8.513 -1.600 1.00 0.00 H new ATOM 126 N LEU A 9 -7.300 -2.235 -1.372 1.00 0.00 N ATOM 127 CA LEU A 9 -6.409 -2.037 -2.561 1.00 0.00 C ATOM 128 C LEU A 9 -5.497 -0.815 -2.374 1.00 0.00 C ATOM 129 O LEU A 9 -4.360 -0.819 -2.805 1.00 0.00 O ATOM 130 CB LEU A 9 -7.359 -1.821 -3.744 1.00 0.00 C ATOM 131 CG LEU A 9 -7.591 -3.152 -4.469 1.00 0.00 C ATOM 132 CD1 LEU A 9 -8.724 -2.990 -5.484 1.00 0.00 C ATOM 133 CD2 LEU A 9 -6.311 -3.571 -5.198 1.00 0.00 C ATOM 0 H LEU A 9 -8.291 -2.062 -1.543 1.00 0.00 H new ATOM 0 HA LEU A 9 -5.750 -2.892 -2.713 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -8.308 -1.417 -3.392 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -6.937 -1.089 -4.433 1.00 0.00 H new ATOM 0 HG LEU A 9 -7.860 -3.917 -3.741 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -8.889 -3.936 -5.999 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -9.637 -2.695 -4.966 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -8.455 -2.223 -6.210 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -6.478 -4.517 -5.712 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -6.039 -2.806 -5.925 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -5.503 -3.689 -4.476 1.00 0.00 H new ATOM 145 N TRP A 10 -5.983 0.229 -1.743 1.00 0.00 N ATOM 146 CA TRP A 10 -5.140 1.451 -1.539 1.00 0.00 C ATOM 147 C TRP A 10 -3.868 1.100 -0.754 1.00 0.00 C ATOM 148 O TRP A 10 -2.767 1.372 -1.196 1.00 0.00 O ATOM 149 CB TRP A 10 -6.021 2.421 -0.740 1.00 0.00 C ATOM 150 CG TRP A 10 -5.428 3.797 -0.776 1.00 0.00 C ATOM 151 CD1 TRP A 10 -4.773 4.340 -1.829 1.00 0.00 C ATOM 152 CD2 TRP A 10 -5.429 4.813 0.270 1.00 0.00 C ATOM 153 NE1 TRP A 10 -4.373 5.619 -1.497 1.00 0.00 N ATOM 154 CE2 TRP A 10 -4.753 5.958 -0.213 1.00 0.00 C ATOM 155 CE3 TRP A 10 -5.946 4.851 1.578 1.00 0.00 C ATOM 156 CZ2 TRP A 10 -4.593 7.099 0.573 1.00 0.00 C ATOM 157 CZ3 TRP A 10 -5.787 5.999 2.371 1.00 0.00 C ATOM 158 CH2 TRP A 10 -5.112 7.121 1.871 1.00 0.00 C ATOM 0 H TRP A 10 -6.927 0.287 -1.361 1.00 0.00 H new ATOM 0 HA TRP A 10 -4.815 1.886 -2.484 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -7.028 2.439 -1.157 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -6.109 2.080 0.292 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -4.593 3.852 -2.775 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -3.859 6.238 -2.124 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -6.468 3.993 1.974 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -4.072 7.960 0.181 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -6.188 6.017 3.374 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -4.993 8.000 2.487 1.00 0.00 H new ATOM 169 N GLN A 11 -4.010 0.494 0.400 1.00 0.00 N ATOM 170 CA GLN A 11 -2.807 0.120 1.210 1.00 0.00 C ATOM 171 C GLN A 11 -1.994 -0.963 0.488 1.00 0.00 C ATOM 172 O GLN A 11 -0.780 -0.945 0.499 1.00 0.00 O ATOM 173 CB GLN A 11 -3.360 -0.418 2.534 1.00 0.00 C ATOM 174 CG GLN A 11 -3.627 0.745 3.494 1.00 0.00 C ATOM 175 CD GLN A 11 -5.122 0.813 3.815 1.00 0.00 C ATOM 176 OE1 GLN A 11 -5.607 0.090 4.662 1.00 0.00 O ATOM 177 NE2 GLN A 11 -5.881 1.656 3.169 1.00 0.00 N ATOM 0 H GLN A 11 -4.906 0.242 0.816 1.00 0.00 H new ATOM 0 HA GLN A 11 -2.140 0.968 1.365 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -4.281 -0.973 2.355 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -2.649 -1.114 2.980 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -3.054 0.612 4.411 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -3.298 1.683 3.046 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -5.477 2.264 2.457 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -6.878 1.706 3.376 1.00 0.00 H new ATOM 186 N ARG A 12 -2.654 -1.901 -0.149 1.00 0.00 N ATOM 187 CA ARG A 12 -1.914 -2.981 -0.878 1.00 0.00 C ATOM 188 C ARG A 12 -1.120 -2.408 -2.064 1.00 0.00 C ATOM 189 O ARG A 12 -0.333 -3.102 -2.677 1.00 0.00 O ATOM 190 CB ARG A 12 -2.995 -3.944 -1.375 1.00 0.00 C ATOM 191 CG ARG A 12 -3.320 -4.961 -0.277 1.00 0.00 C ATOM 192 CD ARG A 12 -2.220 -6.028 -0.217 1.00 0.00 C ATOM 193 NE ARG A 12 -2.350 -6.791 -1.491 1.00 0.00 N ATOM 194 CZ ARG A 12 -1.280 -7.153 -2.150 1.00 0.00 C ATOM 195 NH1 ARG A 12 -0.754 -6.345 -3.032 1.00 0.00 N ATOM 196 NH2 ARG A 12 -0.735 -8.320 -1.921 1.00 0.00 N ATOM 0 H ARG A 12 -3.671 -1.966 -0.196 1.00 0.00 H new ATOM 0 HA ARG A 12 -1.188 -3.474 -0.231 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -3.893 -3.389 -1.649 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -2.653 -4.459 -2.272 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -3.403 -4.457 0.686 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -4.284 -5.430 -0.476 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -1.234 -5.573 -0.129 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -2.349 -6.679 0.648 1.00 0.00 H new ATOM 0 HE ARG A 12 -3.274 -7.031 -1.849 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -1.178 -5.434 -3.206 1.00 0.00 H new ATOM 0 HH12 ARG A 12 0.081 -6.626 -3.547 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -1.145 -8.947 -1.229 1.00 0.00 H new ATOM 0 HH22 ARG A 12 0.100 -8.603 -2.435 1.00 0.00 H new ATOM 210 N TRP A 13 -1.317 -1.153 -2.390 1.00 0.00 N ATOM 211 CA TRP A 13 -0.570 -0.539 -3.526 1.00 0.00 C ATOM 212 C TRP A 13 0.577 0.322 -2.993 1.00 0.00 C ATOM 213 O TRP A 13 1.693 0.251 -3.466 1.00 0.00 O ATOM 214 CB TRP A 13 -1.595 0.353 -4.235 1.00 0.00 C ATOM 215 CG TRP A 13 -1.842 -0.151 -5.616 1.00 0.00 C ATOM 216 CD1 TRP A 13 -3.063 -0.306 -6.166 1.00 0.00 C ATOM 217 CD2 TRP A 13 -0.877 -0.556 -6.628 1.00 0.00 C ATOM 218 NE1 TRP A 13 -2.914 -0.791 -7.455 1.00 0.00 N ATOM 219 CE2 TRP A 13 -1.583 -0.961 -7.785 1.00 0.00 C ATOM 220 CE3 TRP A 13 0.528 -0.614 -6.652 1.00 0.00 C ATOM 221 CZ2 TRP A 13 -0.919 -1.408 -8.928 1.00 0.00 C ATOM 222 CZ3 TRP A 13 1.200 -1.063 -7.800 1.00 0.00 C ATOM 223 CH2 TRP A 13 0.478 -1.459 -8.936 1.00 0.00 C ATOM 0 H TRP A 13 -1.967 -0.527 -1.914 1.00 0.00 H new ATOM 0 HA TRP A 13 -0.140 -1.290 -4.189 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -2.528 0.367 -3.672 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -1.231 1.380 -4.274 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -4.003 -0.088 -5.681 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -3.691 -0.997 -8.083 1.00 0.00 H new ATOM 0 HE3 TRP A 13 1.093 -0.312 -5.783 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -1.480 -1.712 -9.799 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 2.279 -1.104 -7.809 1.00 0.00 H new ATOM 0 HH2 TRP A 13 1.001 -1.803 -9.816 1.00 0.00 H new ATOM 234 N GLU A 14 0.289 1.149 -2.023 1.00 0.00 N ATOM 235 CA GLU A 14 1.334 2.051 -1.454 1.00 0.00 C ATOM 236 C GLU A 14 2.089 1.360 -0.312 1.00 0.00 C ATOM 237 O GLU A 14 3.305 1.404 -0.253 1.00 0.00 O ATOM 238 CB GLU A 14 0.562 3.270 -0.931 1.00 0.00 C ATOM 239 CG GLU A 14 -0.509 3.696 -1.950 1.00 0.00 C ATOM 240 CD GLU A 14 -1.128 5.031 -1.525 1.00 0.00 C ATOM 241 OE1 GLU A 14 -1.627 5.107 -0.413 1.00 0.00 O ATOM 242 OE2 GLU A 14 -1.100 5.954 -2.322 1.00 0.00 O ATOM 0 H GLU A 14 -0.633 1.239 -1.597 1.00 0.00 H new ATOM 0 HA GLU A 14 2.083 2.326 -2.197 1.00 0.00 H new ATOM 0 HB2 GLU A 14 0.092 3.031 0.023 1.00 0.00 H new ATOM 0 HB3 GLU A 14 1.250 4.095 -0.749 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -0.064 3.790 -2.941 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -1.283 2.931 -2.019 1.00 0.00 H new ATOM 249 N ASN A 15 1.386 0.719 0.592 1.00 0.00 N ATOM 250 CA ASN A 15 2.079 0.026 1.723 1.00 0.00 C ATOM 251 C ASN A 15 2.975 -1.093 1.181 1.00 0.00 C ATOM 252 O ASN A 15 4.077 -1.290 1.652 1.00 0.00 O ATOM 253 CB ASN A 15 0.967 -0.549 2.608 1.00 0.00 C ATOM 254 CG ASN A 15 1.417 -0.530 4.072 1.00 0.00 C ATOM 255 OD1 ASN A 15 0.814 0.129 4.895 1.00 0.00 O ATOM 256 ND2 ASN A 15 2.459 -1.229 4.435 1.00 0.00 N ATOM 0 H ASN A 15 0.369 0.646 0.595 1.00 0.00 H new ATOM 0 HA ASN A 15 2.718 0.706 2.286 1.00 0.00 H new ATOM 0 HB2 ASN A 15 0.055 0.035 2.489 1.00 0.00 H new ATOM 0 HB3 ASN A 15 0.734 -1.569 2.301 1.00 0.00 H new ATOM 0 HD21 ASN A 15 2.765 -1.221 5.408 1.00 0.00 H new ATOM 0 HD22 ASN A 15 2.967 -1.783 3.745 1.00 0.00 H new ATOM 263 N TRP A 16 2.518 -1.814 0.184 1.00 0.00 N ATOM 264 CA TRP A 16 3.358 -2.907 -0.396 1.00 0.00 C ATOM 265 C TRP A 16 4.513 -2.298 -1.203 1.00 0.00 C ATOM 266 O TRP A 16 5.653 -2.695 -1.059 1.00 0.00 O ATOM 267 CB TRP A 16 2.415 -3.711 -1.307 1.00 0.00 C ATOM 268 CG TRP A 16 3.212 -4.426 -2.356 1.00 0.00 C ATOM 269 CD1 TRP A 16 3.858 -5.601 -2.177 1.00 0.00 C ATOM 270 CD2 TRP A 16 3.469 -4.023 -3.733 1.00 0.00 C ATOM 271 NE1 TRP A 16 4.492 -5.946 -3.357 1.00 0.00 N ATOM 272 CE2 TRP A 16 4.282 -5.006 -4.346 1.00 0.00 C ATOM 273 CE3 TRP A 16 3.078 -2.912 -4.503 1.00 0.00 C ATOM 274 CZ2 TRP A 16 4.693 -4.890 -5.674 1.00 0.00 C ATOM 275 CZ3 TRP A 16 3.491 -2.794 -5.840 1.00 0.00 C ATOM 276 CH2 TRP A 16 4.296 -3.780 -6.424 1.00 0.00 C ATOM 0 H TRP A 16 1.603 -1.693 -0.251 1.00 0.00 H new ATOM 0 HA TRP A 16 3.801 -3.542 0.371 1.00 0.00 H new ATOM 0 HB2 TRP A 16 1.848 -4.429 -0.715 1.00 0.00 H new ATOM 0 HB3 TRP A 16 1.692 -3.044 -1.777 1.00 0.00 H new ATOM 0 HD1 TRP A 16 3.876 -6.176 -1.263 1.00 0.00 H new ATOM 0 HE1 TRP A 16 5.047 -6.792 -3.481 1.00 0.00 H new ATOM 0 HE3 TRP A 16 2.457 -2.146 -4.063 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 5.314 -5.653 -6.119 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 3.186 -1.937 -6.422 1.00 0.00 H new ATOM 0 HH2 TRP A 16 4.610 -3.683 -7.453 1.00 0.00 H new ATOM 287 N PHE A 17 4.218 -1.341 -2.053 1.00 0.00 N ATOM 288 CA PHE A 17 5.295 -0.705 -2.876 1.00 0.00 C ATOM 289 C PHE A 17 6.376 -0.118 -1.967 1.00 0.00 C ATOM 290 O PHE A 17 7.547 -0.390 -2.134 1.00 0.00 O ATOM 291 CB PHE A 17 4.599 0.403 -3.673 1.00 0.00 C ATOM 292 CG PHE A 17 5.602 1.083 -4.578 1.00 0.00 C ATOM 293 CD1 PHE A 17 5.927 0.514 -5.815 1.00 0.00 C ATOM 294 CD2 PHE A 17 6.206 2.282 -4.177 1.00 0.00 C ATOM 295 CE1 PHE A 17 6.858 1.142 -6.651 1.00 0.00 C ATOM 296 CE2 PHE A 17 7.137 2.909 -5.014 1.00 0.00 C ATOM 297 CZ PHE A 17 7.463 2.340 -6.251 1.00 0.00 C ATOM 0 H PHE A 17 3.279 -0.974 -2.211 1.00 0.00 H new ATOM 0 HA PHE A 17 5.786 -1.423 -3.533 1.00 0.00 H new ATOM 0 HB2 PHE A 17 3.786 -0.017 -4.265 1.00 0.00 H new ATOM 0 HB3 PHE A 17 4.156 1.130 -2.993 1.00 0.00 H new ATOM 0 HD1 PHE A 17 5.460 -0.409 -6.124 1.00 0.00 H new ATOM 0 HD2 PHE A 17 5.954 2.722 -3.223 1.00 0.00 H new ATOM 0 HE1 PHE A 17 7.110 0.702 -7.605 1.00 0.00 H new ATOM 0 HE2 PHE A 17 7.604 3.832 -4.705 1.00 0.00 H new ATOM 0 HZ PHE A 17 8.181 2.825 -6.896 1.00 0.00 H new ATOM 307 N TRP A 18 5.994 0.683 -1.004 1.00 0.00 N ATOM 308 CA TRP A 18 7.008 1.284 -0.086 1.00 0.00 C ATOM 309 C TRP A 18 7.680 0.194 0.758 1.00 0.00 C ATOM 310 O TRP A 18 8.843 0.295 1.084 1.00 0.00 O ATOM 311 CB TRP A 18 6.232 2.259 0.804 1.00 0.00 C ATOM 312 CG TRP A 18 5.960 3.522 0.046 1.00 0.00 C ATOM 313 CD1 TRP A 18 4.754 4.125 -0.047 1.00 0.00 C ATOM 314 CD2 TRP A 18 6.888 4.345 -0.723 1.00 0.00 C ATOM 315 NE1 TRP A 18 4.878 5.262 -0.824 1.00 0.00 N ATOM 316 CE2 TRP A 18 6.175 5.440 -1.264 1.00 0.00 C ATOM 317 CE3 TRP A 18 8.264 4.248 -1.002 1.00 0.00 C ATOM 318 CZ2 TRP A 18 6.803 6.405 -2.054 1.00 0.00 C ATOM 319 CZ3 TRP A 18 8.899 5.216 -1.796 1.00 0.00 C ATOM 320 CH2 TRP A 18 8.170 6.292 -2.321 1.00 0.00 C ATOM 0 H TRP A 18 5.027 0.946 -0.815 1.00 0.00 H new ATOM 0 HA TRP A 18 7.802 1.790 -0.635 1.00 0.00 H new ATOM 0 HB2 TRP A 18 5.294 1.806 1.125 1.00 0.00 H new ATOM 0 HB3 TRP A 18 6.805 2.480 1.705 1.00 0.00 H new ATOM 0 HD1 TRP A 18 3.841 3.775 0.412 1.00 0.00 H new ATOM 0 HE1 TRP A 18 4.107 5.892 -1.045 1.00 0.00 H new ATOM 0 HE3 TRP A 18 8.835 3.423 -0.603 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 6.237 7.232 -2.456 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 9.955 5.131 -2.004 1.00 0.00 H new ATOM 0 HH2 TRP A 18 8.664 7.033 -2.931 1.00 0.00 H new ATOM 331 N ASN A 19 6.963 -0.846 1.113 1.00 0.00 N ATOM 332 CA ASN A 19 7.577 -1.938 1.938 1.00 0.00 C ATOM 333 C ASN A 19 8.760 -2.577 1.195 1.00 0.00 C ATOM 334 O ASN A 19 9.866 -2.612 1.700 1.00 0.00 O ATOM 335 CB ASN A 19 6.458 -2.962 2.151 1.00 0.00 C ATOM 336 CG ASN A 19 6.974 -4.115 3.014 1.00 0.00 C ATOM 337 OD1 ASN A 19 7.122 -3.974 4.211 1.00 0.00 O ATOM 338 ND2 ASN A 19 7.255 -5.261 2.455 1.00 0.00 N ATOM 0 H ASN A 19 5.983 -0.987 0.869 1.00 0.00 H new ATOM 0 HA ASN A 19 7.968 -1.561 2.883 1.00 0.00 H new ATOM 0 HB2 ASN A 19 5.604 -2.487 2.634 1.00 0.00 H new ATOM 0 HB3 ASN A 19 6.111 -3.341 1.190 1.00 0.00 H new ATOM 0 HD21 ASN A 19 7.598 -6.035 3.024 1.00 0.00 H new ATOM 0 HD22 ASN A 19 7.132 -5.382 1.450 1.00 0.00 H new ATOM 345 N VAL A 20 8.537 -3.087 0.007 1.00 0.00 N ATOM 346 CA VAL A 20 9.656 -3.732 -0.758 1.00 0.00 C ATOM 347 C VAL A 20 10.710 -2.694 -1.187 1.00 0.00 C ATOM 348 O VAL A 20 11.852 -3.036 -1.432 1.00 0.00 O ATOM 349 CB VAL A 20 9.007 -4.393 -1.988 1.00 0.00 C ATOM 350 CG1 VAL A 20 8.055 -5.504 -1.534 1.00 0.00 C ATOM 351 CG2 VAL A 20 8.223 -3.357 -2.803 1.00 0.00 C ATOM 0 H VAL A 20 7.633 -3.086 -0.466 1.00 0.00 H new ATOM 0 HA VAL A 20 10.179 -4.463 -0.142 1.00 0.00 H new ATOM 0 HB VAL A 20 9.795 -4.814 -2.613 1.00 0.00 H new ATOM 0 HG11 VAL A 20 7.597 -5.970 -2.407 1.00 0.00 H new ATOM 0 HG12 VAL A 20 8.612 -6.254 -0.973 1.00 0.00 H new ATOM 0 HG13 VAL A 20 7.277 -5.080 -0.899 1.00 0.00 H new ATOM 0 HG21 VAL A 20 7.771 -3.841 -3.669 1.00 0.00 H new ATOM 0 HG22 VAL A 20 7.441 -2.921 -2.181 1.00 0.00 H new ATOM 0 HG23 VAL A 20 8.899 -2.571 -3.139 1.00 0.00 H new ATOM 361 N THR A 21 10.345 -1.435 -1.276 1.00 0.00 N ATOM 362 CA THR A 21 11.339 -0.393 -1.686 1.00 0.00 C ATOM 363 C THR A 21 12.095 0.150 -0.465 1.00 0.00 C ATOM 364 O THR A 21 13.245 0.536 -0.564 1.00 0.00 O ATOM 365 CB THR A 21 10.513 0.717 -2.351 1.00 0.00 C ATOM 366 OG1 THR A 21 9.788 0.180 -3.451 1.00 0.00 O ATOM 367 CG2 THR A 21 11.443 1.828 -2.851 1.00 0.00 C ATOM 0 H THR A 21 9.406 -1.087 -1.083 1.00 0.00 H new ATOM 0 HA THR A 21 12.093 -0.798 -2.362 1.00 0.00 H new ATOM 0 HB THR A 21 9.817 1.129 -1.621 1.00 0.00 H new ATOM 0 HG1 THR A 21 8.910 -0.129 -3.145 1.00 0.00 H new ATOM 0 HG21 THR A 21 10.852 2.613 -3.322 1.00 0.00 H new ATOM 0 HG22 THR A 21 11.996 2.246 -2.010 1.00 0.00 H new ATOM 0 HG23 THR A 21 12.144 1.416 -3.577 1.00 0.00 H new ATOM 375 N LEU A 22 11.463 0.185 0.680 1.00 0.00 N ATOM 376 CA LEU A 22 12.150 0.706 1.904 1.00 0.00 C ATOM 377 C LEU A 22 13.030 -0.384 2.521 1.00 0.00 C ATOM 378 O LEU A 22 14.242 -0.298 2.497 1.00 0.00 O ATOM 379 CB LEU A 22 11.028 1.102 2.874 1.00 0.00 C ATOM 380 CG LEU A 22 10.447 2.461 2.470 1.00 0.00 C ATOM 381 CD1 LEU A 22 9.037 2.607 3.047 1.00 0.00 C ATOM 382 CD2 LEU A 22 11.336 3.581 3.017 1.00 0.00 C ATOM 0 H LEU A 22 10.501 -0.124 0.822 1.00 0.00 H new ATOM 0 HA LEU A 22 12.798 1.552 1.675 1.00 0.00 H new ATOM 0 HB2 LEU A 22 10.244 0.345 2.866 1.00 0.00 H new ATOM 0 HB3 LEU A 22 11.415 1.150 3.892 1.00 0.00 H new ATOM 0 HG LEU A 22 10.405 2.526 1.383 1.00 0.00 H new ATOM 0 HD11 LEU A 22 8.624 3.574 2.759 1.00 0.00 H new ATOM 0 HD12 LEU A 22 8.401 1.811 2.659 1.00 0.00 H new ATOM 0 HD13 LEU A 22 9.080 2.540 4.134 1.00 0.00 H new ATOM 0 HD21 LEU A 22 10.922 4.547 2.729 1.00 0.00 H new ATOM 0 HD22 LEU A 22 11.379 3.514 4.104 1.00 0.00 H new ATOM 0 HD23 LEU A 22 12.341 3.480 2.608 1.00 0.00 H new