USER MOD reduce.3.24.130724 H: found=0, std=0, add=168, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 170 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 18 ASN : amide:sc= 1.82 K(o=1.8,f=-9.1!) USER MOD Set 1.2: A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ -179:sc= 0.84 (180deg=0.822) USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 15 TYR OH : rot 30:sc= 0.415 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 HIS : no HE2:sc= 0.356 K(o=0.36,f=-2.9!) USER MOD Single : A 22 ASN : amide:sc= 0 K(o=0,f=-0.59) USER MOD Single : A 24 SER OG : rot 100:sc= -0.473 USER MOD Single : A 25 GLN : amide:sc= -0.432 X(o=-0.43,f=-0.19) USER MOD ----------------------------------------------------------------- ATOM 79 N TRP A 6 -7.088 -1.748 3.619 1.00 0.00 N ATOM 80 CA TRP A 6 -5.721 -1.419 3.198 1.00 0.00 C ATOM 81 C TRP A 6 -4.735 -1.397 4.375 1.00 0.00 C ATOM 82 O TRP A 6 -5.138 -1.396 5.537 1.00 0.00 O ATOM 83 CB TRP A 6 -5.711 -0.049 2.509 1.00 0.00 C ATOM 84 CG TRP A 6 -6.378 0.099 1.178 1.00 0.00 C ATOM 85 CD1 TRP A 6 -7.693 -0.064 0.938 1.00 0.00 C ATOM 86 CD2 TRP A 6 -5.817 0.600 -0.077 1.00 0.00 C ATOM 87 NE1 TRP A 6 -7.983 0.292 -0.355 1.00 0.00 N ATOM 88 CE2 TRP A 6 -6.883 0.817 -0.994 1.00 0.00 C ATOM 89 CE3 TRP A 6 -4.533 0.989 -0.498 1.00 0.00 C ATOM 90 CZ2 TRP A 6 -6.705 1.501 -2.207 1.00 0.00 C ATOM 91 CZ3 TRP A 6 -4.322 1.603 -1.749 1.00 0.00 C ATOM 92 CH2 TRP A 6 -5.412 1.882 -2.590 1.00 0.00 C ATOM 0 HA TRP A 6 -5.398 -2.199 2.509 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -6.174 0.665 3.190 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -4.670 0.252 2.391 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -8.414 -0.422 1.658 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -8.900 0.181 -0.789 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -3.689 0.813 0.152 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -7.552 1.730 -2.836 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -3.321 1.859 -2.062 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -5.254 2.389 -3.530 1.00 0.00 H new ATOM 103 N GLU A 7 -3.439 -1.377 4.056 1.00 0.00 N ATOM 104 CA GLU A 7 -2.320 -1.184 4.970 1.00 0.00 C ATOM 105 C GLU A 7 -1.196 -0.356 4.312 1.00 0.00 C ATOM 106 O GLU A 7 -1.118 -0.256 3.086 1.00 0.00 O ATOM 107 CB GLU A 7 -1.802 -2.570 5.392 1.00 0.00 C ATOM 108 CG GLU A 7 -1.934 -2.830 6.899 1.00 0.00 C ATOM 109 CD GLU A 7 -0.952 -1.978 7.710 1.00 0.00 C ATOM 110 OE1 GLU A 7 -1.005 -0.726 7.611 1.00 0.00 O ATOM 111 OE2 GLU A 7 -0.078 -2.539 8.410 1.00 0.00 O ATOM 0 H GLU A 7 -3.128 -1.503 3.093 1.00 0.00 H new ATOM 0 HA GLU A 7 -2.654 -0.626 5.845 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -2.352 -3.338 4.848 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -0.755 -2.663 5.104 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -2.953 -2.613 7.218 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -1.754 -3.886 7.103 1.00 0.00 H new ATOM 118 N LYS A 8 -0.302 0.222 5.123 1.00 0.00 N ATOM 119 CA LYS A 8 0.819 1.057 4.650 1.00 0.00 C ATOM 120 C LYS A 8 2.120 0.287 4.381 1.00 0.00 C ATOM 121 O LYS A 8 2.371 -0.779 4.939 1.00 0.00 O ATOM 122 CB LYS A 8 0.991 2.316 5.524 1.00 0.00 C ATOM 123 CG LYS A 8 1.055 2.163 7.057 1.00 0.00 C ATOM 124 CD LYS A 8 2.335 1.526 7.637 1.00 0.00 C ATOM 125 CE LYS A 8 2.253 0.019 7.921 1.00 0.00 C ATOM 126 NZ LYS A 8 1.231 -0.316 8.935 1.00 0.00 N ATOM 0 H LYS A 8 -0.333 0.125 6.138 1.00 0.00 H new ATOM 0 HA LYS A 8 0.541 1.407 3.656 1.00 0.00 H new ATOM 0 HB2 LYS A 8 1.907 2.814 5.205 1.00 0.00 H new ATOM 0 HB3 LYS A 8 0.165 2.990 5.295 1.00 0.00 H new ATOM 0 HG2 LYS A 8 0.934 3.150 7.503 1.00 0.00 H new ATOM 0 HG3 LYS A 8 0.202 1.563 7.375 1.00 0.00 H new ATOM 0 HD2 LYS A 8 3.155 1.703 6.941 1.00 0.00 H new ATOM 0 HD3 LYS A 8 2.587 2.040 8.565 1.00 0.00 H new ATOM 0 HE2 LYS A 8 2.027 -0.509 6.995 1.00 0.00 H new ATOM 0 HE3 LYS A 8 3.226 -0.336 8.261 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 1.230 -1.343 9.101 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 1.449 0.178 9.824 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 0.294 -0.019 8.595 1.00 0.00 H new ATOM 140 N ARG A 9 2.964 0.864 3.518 1.00 0.00 N ATOM 141 CA ARG A 9 4.320 0.412 3.171 1.00 0.00 C ATOM 142 C ARG A 9 5.231 1.631 2.949 1.00 0.00 C ATOM 143 O ARG A 9 4.744 2.746 2.794 1.00 0.00 O ATOM 144 CB ARG A 9 4.278 -0.410 1.874 1.00 0.00 C ATOM 145 CG ARG A 9 3.489 -1.734 1.906 1.00 0.00 C ATOM 146 CD ARG A 9 3.704 -2.374 0.531 1.00 0.00 C ATOM 147 NE ARG A 9 2.845 -3.533 0.232 1.00 0.00 N ATOM 148 CZ ARG A 9 2.462 -3.860 -1.003 1.00 0.00 C ATOM 149 NH1 ARG A 9 2.944 -3.255 -2.062 1.00 0.00 N ATOM 150 NH2 ARG A 9 1.539 -4.771 -1.204 1.00 0.00 N ATOM 0 H ARG A 9 2.705 1.710 3.011 1.00 0.00 H new ATOM 0 HA ARG A 9 4.706 -0.200 3.986 1.00 0.00 H new ATOM 0 HB2 ARG A 9 3.854 0.217 1.090 1.00 0.00 H new ATOM 0 HB3 ARG A 9 5.304 -0.635 1.583 1.00 0.00 H new ATOM 0 HG2 ARG A 9 3.849 -2.386 2.702 1.00 0.00 H new ATOM 0 HG3 ARG A 9 2.430 -1.555 2.094 1.00 0.00 H new ATOM 0 HD2 ARG A 9 3.540 -1.615 -0.234 1.00 0.00 H new ATOM 0 HD3 ARG A 9 4.746 -2.686 0.453 1.00 0.00 H new ATOM 0 HE ARG A 9 2.527 -4.114 1.008 1.00 0.00 H new ATOM 0 HH11 ARG A 9 3.633 -2.510 -1.955 1.00 0.00 H new ATOM 0 HH12 ARG A 9 2.630 -3.529 -2.993 1.00 0.00 H new ATOM 0 HH21 ARG A 9 1.104 -5.240 -0.410 1.00 0.00 H new ATOM 0 HH22 ARG A 9 1.257 -5.010 -2.155 1.00 0.00 H new ATOM 164 N MET A 10 6.547 1.425 2.862 1.00 0.00 N ATOM 165 CA MET A 10 7.514 2.452 2.462 1.00 0.00 C ATOM 166 C MET A 10 8.310 2.013 1.231 1.00 0.00 C ATOM 167 O MET A 10 8.494 0.820 0.998 1.00 0.00 O ATOM 168 CB MET A 10 8.428 2.780 3.646 1.00 0.00 C ATOM 169 CG MET A 10 7.716 3.702 4.641 1.00 0.00 C ATOM 170 SD MET A 10 8.743 4.192 6.048 1.00 0.00 S ATOM 171 CE MET A 10 7.606 5.351 6.852 1.00 0.00 C ATOM 0 H MET A 10 6.979 0.525 3.071 1.00 0.00 H new ATOM 0 HA MET A 10 6.978 3.358 2.179 1.00 0.00 H new ATOM 0 HB2 MET A 10 8.728 1.859 4.146 1.00 0.00 H new ATOM 0 HB3 MET A 10 9.339 3.259 3.287 1.00 0.00 H new ATOM 0 HG2 MET A 10 7.383 4.598 4.117 1.00 0.00 H new ATOM 0 HG3 MET A 10 6.823 3.199 5.013 1.00 0.00 H new ATOM 0 HE1 MET A 10 8.075 5.758 7.748 1.00 0.00 H new ATOM 0 HE2 MET A 10 7.369 6.164 6.165 1.00 0.00 H new ATOM 0 HE3 MET A 10 6.689 4.830 7.127 1.00 0.00 H new ATOM 181 N SER A 11 8.772 2.992 0.441 1.00 0.00 N ATOM 182 CA SER A 11 9.480 2.773 -0.830 1.00 0.00 C ATOM 183 C SER A 11 10.719 3.672 -0.961 1.00 0.00 C ATOM 184 O SER A 11 10.972 4.279 -2.002 1.00 0.00 O ATOM 185 CB SER A 11 8.500 2.924 -2.001 1.00 0.00 C ATOM 186 OG SER A 11 9.008 2.264 -3.141 1.00 0.00 O ATOM 0 H SER A 11 8.662 3.979 0.672 1.00 0.00 H new ATOM 0 HA SER A 11 9.864 1.753 -0.849 1.00 0.00 H new ATOM 0 HB2 SER A 11 7.530 2.507 -1.731 1.00 0.00 H new ATOM 0 HB3 SER A 11 8.343 3.980 -2.221 1.00 0.00 H new ATOM 0 HG SER A 11 8.377 2.363 -3.884 1.00 0.00 H new ATOM 206 N ARG A 13 9.776 7.778 1.185 1.00 0.00 N ATOM 207 CA ARG A 13 8.333 7.973 1.079 1.00 0.00 C ATOM 208 C ARG A 13 7.523 6.744 1.502 1.00 0.00 C ATOM 209 O ARG A 13 7.950 5.599 1.332 1.00 0.00 O ATOM 210 CB ARG A 13 7.988 8.462 -0.335 1.00 0.00 C ATOM 211 CG ARG A 13 7.955 7.412 -1.463 1.00 0.00 C ATOM 212 CD ARG A 13 9.322 6.846 -1.871 1.00 0.00 C ATOM 213 NE ARG A 13 10.238 7.899 -2.349 1.00 0.00 N ATOM 214 CZ ARG A 13 11.412 7.725 -2.946 1.00 0.00 C ATOM 215 NH1 ARG A 13 11.947 6.543 -3.129 1.00 0.00 N ATOM 216 NH2 ARG A 13 12.084 8.767 -3.377 1.00 0.00 N ATOM 0 HA ARG A 13 8.040 8.743 1.793 1.00 0.00 H new ATOM 0 HB2 ARG A 13 7.011 8.944 -0.295 1.00 0.00 H new ATOM 0 HB3 ARG A 13 8.711 9.230 -0.611 1.00 0.00 H new ATOM 0 HG2 ARG A 13 7.317 6.586 -1.150 1.00 0.00 H new ATOM 0 HG3 ARG A 13 7.489 7.860 -2.341 1.00 0.00 H new ATOM 0 HD2 ARG A 13 9.771 6.335 -1.020 1.00 0.00 H new ATOM 0 HD3 ARG A 13 9.186 6.101 -2.655 1.00 0.00 H new ATOM 0 HE ARG A 13 9.938 8.863 -2.206 1.00 0.00 H new ATOM 0 HH11 ARG A 13 11.459 5.707 -2.808 1.00 0.00 H new ATOM 0 HH12 ARG A 13 12.851 6.459 -3.593 1.00 0.00 H new ATOM 0 HH21 ARG A 13 11.704 9.706 -3.253 1.00 0.00 H new ATOM 0 HH22 ARG A 13 12.986 8.638 -3.836 1.00 0.00 H new ATOM 230 N VAL A 14 6.316 7.027 1.993 1.00 0.00 N ATOM 231 CA VAL A 14 5.274 6.061 2.353 1.00 0.00 C ATOM 232 C VAL A 14 4.316 5.864 1.169 1.00 0.00 C ATOM 233 O VAL A 14 4.086 6.793 0.395 1.00 0.00 O ATOM 234 CB VAL A 14 4.563 6.517 3.652 1.00 0.00 C ATOM 235 CG1 VAL A 14 3.697 7.771 3.463 1.00 0.00 C ATOM 236 CG2 VAL A 14 3.705 5.416 4.288 1.00 0.00 C ATOM 0 H VAL A 14 6.022 7.989 2.160 1.00 0.00 H new ATOM 0 HA VAL A 14 5.713 5.086 2.564 1.00 0.00 H new ATOM 0 HB VAL A 14 5.384 6.758 4.327 1.00 0.00 H new ATOM 0 HG11 VAL A 14 3.228 8.036 4.411 1.00 0.00 H new ATOM 0 HG12 VAL A 14 4.322 8.597 3.124 1.00 0.00 H new ATOM 0 HG13 VAL A 14 2.925 7.571 2.720 1.00 0.00 H new ATOM 0 HG21 VAL A 14 3.234 5.799 5.194 1.00 0.00 H new ATOM 0 HG22 VAL A 14 2.935 5.102 3.583 1.00 0.00 H new ATOM 0 HG23 VAL A 14 4.335 4.563 4.540 1.00 0.00 H new ATOM 246 N TYR A 15 3.757 4.662 1.030 1.00 0.00 N ATOM 247 CA TYR A 15 2.682 4.348 0.089 1.00 0.00 C ATOM 248 C TYR A 15 1.687 3.352 0.706 1.00 0.00 C ATOM 249 O TYR A 15 1.905 2.840 1.808 1.00 0.00 O ATOM 250 CB TYR A 15 3.270 3.899 -1.257 1.00 0.00 C ATOM 251 CG TYR A 15 3.784 2.474 -1.366 1.00 0.00 C ATOM 252 CD1 TYR A 15 5.038 2.118 -0.824 1.00 0.00 C ATOM 253 CD2 TYR A 15 3.050 1.527 -2.107 1.00 0.00 C ATOM 254 CE1 TYR A 15 5.567 0.830 -1.041 1.00 0.00 C ATOM 255 CE2 TYR A 15 3.580 0.244 -2.330 1.00 0.00 C ATOM 256 CZ TYR A 15 4.837 -0.107 -1.807 1.00 0.00 C ATOM 257 OH TYR A 15 5.314 -1.366 -2.014 1.00 0.00 O ATOM 0 H TYR A 15 4.048 3.857 1.585 1.00 0.00 H new ATOM 0 HA TYR A 15 2.100 5.246 -0.119 1.00 0.00 H new ATOM 0 HB2 TYR A 15 2.504 4.038 -2.020 1.00 0.00 H new ATOM 0 HB3 TYR A 15 4.092 4.571 -1.504 1.00 0.00 H new ATOM 0 HD1 TYR A 15 5.595 2.836 -0.240 1.00 0.00 H new ATOM 0 HD2 TYR A 15 2.080 1.787 -2.504 1.00 0.00 H new ATOM 0 HE1 TYR A 15 6.526 0.560 -0.624 1.00 0.00 H new ATOM 0 HE2 TYR A 15 3.018 -0.476 -2.906 1.00 0.00 H new ATOM 0 HH TYR A 15 5.864 -1.637 -1.249 1.00 0.00 H new ATOM 267 N TYR A 16 0.568 3.102 0.022 1.00 0.00 N ATOM 268 CA TYR A 16 -0.570 2.361 0.558 1.00 0.00 C ATOM 269 C TYR A 16 -0.910 1.147 -0.316 1.00 0.00 C ATOM 270 O TYR A 16 -0.829 1.186 -1.547 1.00 0.00 O ATOM 271 CB TYR A 16 -1.744 3.348 0.713 1.00 0.00 C ATOM 272 CG TYR A 16 -2.701 3.116 1.871 1.00 0.00 C ATOM 273 CD1 TYR A 16 -2.218 2.878 3.173 1.00 0.00 C ATOM 274 CD2 TYR A 16 -4.086 3.230 1.656 1.00 0.00 C ATOM 275 CE1 TYR A 16 -3.113 2.696 4.244 1.00 0.00 C ATOM 276 CE2 TYR A 16 -4.986 3.064 2.724 1.00 0.00 C ATOM 277 CZ TYR A 16 -4.504 2.787 4.022 1.00 0.00 C ATOM 278 OH TYR A 16 -5.368 2.621 5.061 1.00 0.00 O ATOM 0 H TYR A 16 0.428 3.416 -0.938 1.00 0.00 H new ATOM 0 HA TYR A 16 -0.332 1.944 1.536 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -1.330 4.351 0.813 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -2.322 3.332 -0.211 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -1.154 2.835 3.350 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -4.460 3.446 0.666 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -2.736 2.487 5.234 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -6.049 3.149 2.551 1.00 0.00 H new ATOM 0 HH TYR A 16 -6.289 2.715 4.739 1.00 0.00 H new ATOM 288 N PHE A 17 -1.292 0.049 0.333 1.00 0.00 N ATOM 289 CA PHE A 17 -1.552 -1.238 -0.298 1.00 0.00 C ATOM 290 C PHE A 17 -2.887 -1.828 0.144 1.00 0.00 C ATOM 291 O PHE A 17 -3.258 -1.744 1.312 1.00 0.00 O ATOM 292 CB PHE A 17 -0.369 -2.168 -0.012 1.00 0.00 C ATOM 293 CG PHE A 17 -0.652 -3.444 0.760 1.00 0.00 C ATOM 294 CD1 PHE A 17 -1.177 -4.558 0.081 1.00 0.00 C ATOM 295 CD2 PHE A 17 -0.368 -3.535 2.136 1.00 0.00 C ATOM 296 CE1 PHE A 17 -1.406 -5.760 0.767 1.00 0.00 C ATOM 297 CE2 PHE A 17 -0.617 -4.737 2.825 1.00 0.00 C ATOM 298 CZ PHE A 17 -1.145 -5.846 2.141 1.00 0.00 C ATOM 0 H PHE A 17 -1.433 0.033 1.343 1.00 0.00 H new ATOM 0 HA PHE A 17 -1.641 -1.107 -1.376 1.00 0.00 H new ATOM 0 HB2 PHE A 17 0.080 -2.445 -0.966 1.00 0.00 H new ATOM 0 HB3 PHE A 17 0.380 -1.600 0.540 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -1.405 -4.488 -0.972 1.00 0.00 H new ATOM 0 HD2 PHE A 17 0.040 -2.684 2.662 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -1.784 -6.621 0.235 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -0.402 -4.807 3.881 1.00 0.00 H new ATOM 0 HZ PHE A 17 -1.349 -6.763 2.674 1.00 0.00 H new ATOM 308 N ASN A 18 -3.596 -2.466 -0.786 1.00 0.00 N ATOM 309 CA ASN A 18 -4.877 -3.097 -0.483 1.00 0.00 C ATOM 310 C ASN A 18 -4.655 -4.486 0.122 1.00 0.00 C ATOM 311 O ASN A 18 -4.144 -5.360 -0.567 1.00 0.00 O ATOM 312 CB ASN A 18 -5.705 -3.189 -1.765 1.00 0.00 C ATOM 313 CG ASN A 18 -7.126 -3.584 -1.405 1.00 0.00 C ATOM 314 OD1 ASN A 18 -7.399 -4.752 -1.189 1.00 0.00 O ATOM 315 ND2 ASN A 18 -8.018 -2.634 -1.235 1.00 0.00 N ATOM 0 H ASN A 18 -3.303 -2.559 -1.758 1.00 0.00 H new ATOM 0 HA ASN A 18 -5.417 -2.496 0.248 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -5.700 -2.232 -2.286 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -5.270 -3.923 -2.443 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -8.958 -2.868 -0.917 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -7.770 -1.662 -1.421 1.00 0.00 H new ATOM 322 N HIS A 19 -5.099 -4.757 1.353 1.00 0.00 N ATOM 323 CA HIS A 19 -4.862 -6.056 2.001 1.00 0.00 C ATOM 324 C HIS A 19 -5.905 -7.130 1.617 1.00 0.00 C ATOM 325 O HIS A 19 -6.157 -8.044 2.403 1.00 0.00 O ATOM 326 CB HIS A 19 -4.589 -5.873 3.507 1.00 0.00 C ATOM 327 CG HIS A 19 -5.793 -5.582 4.371 1.00 0.00 C ATOM 328 ND1 HIS A 19 -6.935 -6.354 4.429 1.00 0.00 N ATOM 329 CD2 HIS A 19 -5.897 -4.612 5.327 1.00 0.00 C ATOM 330 CE1 HIS A 19 -7.738 -5.847 5.384 1.00 0.00 C ATOM 331 NE2 HIS A 19 -7.124 -4.780 5.942 1.00 0.00 N ATOM 0 H HIS A 19 -5.625 -4.095 1.923 1.00 0.00 H new ATOM 0 HA HIS A 19 -3.943 -6.484 1.599 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -4.109 -6.778 3.881 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -3.874 -5.059 3.630 1.00 0.00 H new ATOM 0 HD1 HIS A 19 -7.136 -7.168 3.849 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -5.160 -3.857 5.559 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -8.710 -6.229 5.658 1.00 0.00 H new ATOM 340 N ILE A 20 -6.561 -6.987 0.458 1.00 0.00 N ATOM 341 CA ILE A 20 -7.466 -7.969 -0.156 1.00 0.00 C ATOM 342 C ILE A 20 -7.025 -8.250 -1.605 1.00 0.00 C ATOM 343 O ILE A 20 -6.850 -9.401 -1.995 1.00 0.00 O ATOM 344 CB ILE A 20 -8.931 -7.458 -0.108 1.00 0.00 C ATOM 345 CG1 ILE A 20 -9.287 -6.809 1.252 1.00 0.00 C ATOM 346 CG2 ILE A 20 -9.881 -8.616 -0.462 1.00 0.00 C ATOM 347 CD1 ILE A 20 -10.723 -6.279 1.350 1.00 0.00 C ATOM 0 H ILE A 20 -6.471 -6.141 -0.105 1.00 0.00 H new ATOM 0 HA ILE A 20 -7.418 -8.901 0.407 1.00 0.00 H new ATOM 0 HB ILE A 20 -9.047 -6.665 -0.847 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -9.130 -7.543 2.042 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -8.597 -5.987 1.439 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -10.912 -8.264 -0.430 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -9.653 -8.980 -1.464 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -9.752 -9.425 0.257 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -10.883 -5.842 2.336 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -10.883 -5.519 0.586 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -11.425 -7.099 1.198 1.00 0.00 H new ATOM 359 N THR A 21 -6.816 -7.187 -2.394 1.00 0.00 N ATOM 360 CA THR A 21 -6.426 -7.215 -3.816 1.00 0.00 C ATOM 361 C THR A 21 -4.901 -7.157 -4.018 1.00 0.00 C ATOM 362 O THR A 21 -4.419 -7.322 -5.136 1.00 0.00 O ATOM 363 CB THR A 21 -7.102 -6.036 -4.554 1.00 0.00 C ATOM 364 OG1 THR A 21 -8.435 -5.860 -4.125 1.00 0.00 O ATOM 365 CG2 THR A 21 -7.168 -6.202 -6.073 1.00 0.00 C ATOM 0 H THR A 21 -6.919 -6.235 -2.043 1.00 0.00 H new ATOM 0 HA THR A 21 -6.762 -8.166 -4.229 1.00 0.00 H new ATOM 0 HB THR A 21 -6.471 -5.181 -4.311 1.00 0.00 H new ATOM 0 HG1 THR A 21 -8.837 -5.107 -4.607 1.00 0.00 H new ATOM 0 HG21 THR A 21 -7.656 -5.333 -6.513 1.00 0.00 H new ATOM 0 HG22 THR A 21 -6.158 -6.293 -6.473 1.00 0.00 H new ATOM 0 HG23 THR A 21 -7.737 -7.099 -6.317 1.00 0.00 H new ATOM 373 N ASN A 22 -4.134 -6.884 -2.956 1.00 0.00 N ATOM 374 CA ASN A 22 -2.678 -6.722 -2.864 1.00 0.00 C ATOM 375 C ASN A 22 -2.015 -5.644 -3.743 1.00 0.00 C ATOM 376 O ASN A 22 -0.861 -5.280 -3.483 1.00 0.00 O ATOM 377 CB ASN A 22 -2.018 -8.105 -2.904 1.00 0.00 C ATOM 378 CG ASN A 22 -2.473 -9.030 -1.779 1.00 0.00 C ATOM 379 OD1 ASN A 22 -2.957 -8.614 -0.737 1.00 0.00 O ATOM 380 ND2 ASN A 22 -2.306 -10.326 -1.949 1.00 0.00 N ATOM 0 H ASN A 22 -4.566 -6.757 -2.040 1.00 0.00 H new ATOM 0 HA ASN A 22 -2.485 -6.262 -1.895 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -2.238 -8.576 -3.862 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -0.936 -7.984 -2.849 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -2.580 -10.976 -1.213 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -1.902 -10.679 -2.817 1.00 0.00 H new ATOM 387 N ALA A 23 -2.756 -5.077 -4.703 1.00 0.00 N ATOM 388 CA ALA A 23 -2.390 -3.902 -5.487 1.00 0.00 C ATOM 389 C ALA A 23 -2.051 -2.701 -4.579 1.00 0.00 C ATOM 390 O ALA A 23 -2.345 -2.690 -3.377 1.00 0.00 O ATOM 391 CB ALA A 23 -3.538 -3.598 -6.454 1.00 0.00 C ATOM 0 H ALA A 23 -3.670 -5.447 -4.963 1.00 0.00 H new ATOM 0 HA ALA A 23 -1.484 -4.101 -6.060 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -3.287 -2.722 -7.052 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -3.696 -4.453 -7.111 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -4.449 -3.402 -5.888 1.00 0.00 H new ATOM 397 N SER A 24 -1.345 -1.700 -5.118 1.00 0.00 N ATOM 398 CA SER A 24 -0.774 -0.624 -4.298 1.00 0.00 C ATOM 399 C SER A 24 -0.608 0.689 -5.064 1.00 0.00 C ATOM 400 O SER A 24 -0.386 0.671 -6.273 1.00 0.00 O ATOM 401 CB SER A 24 0.597 -1.052 -3.752 1.00 0.00 C ATOM 402 OG SER A 24 0.654 -2.428 -3.409 1.00 0.00 O ATOM 0 H SER A 24 -1.155 -1.612 -6.116 1.00 0.00 H new ATOM 0 HA SER A 24 -1.480 -0.448 -3.486 1.00 0.00 H new ATOM 0 HB2 SER A 24 1.362 -0.838 -4.498 1.00 0.00 H new ATOM 0 HB3 SER A 24 0.834 -0.454 -2.872 1.00 0.00 H new ATOM 0 HG SER A 24 1.093 -2.927 -4.129 1.00 0.00 H new ATOM 408 N GLN A 25 -0.694 1.818 -4.350 1.00 0.00 N ATOM 409 CA GLN A 25 -0.519 3.176 -4.882 1.00 0.00 C ATOM 410 C GLN A 25 -0.323 4.190 -3.730 1.00 0.00 C ATOM 411 O GLN A 25 -0.231 3.807 -2.568 1.00 0.00 O ATOM 412 CB GLN A 25 -1.719 3.548 -5.782 1.00 0.00 C ATOM 413 CG GLN A 25 -3.083 3.485 -5.070 1.00 0.00 C ATOM 414 CD GLN A 25 -4.247 4.021 -5.908 1.00 0.00 C ATOM 415 OE1 GLN A 25 -5.357 3.506 -5.870 1.00 0.00 O ATOM 416 NE2 GLN A 25 -4.066 5.125 -6.608 1.00 0.00 N ATOM 0 H GLN A 25 -0.895 1.811 -3.350 1.00 0.00 H new ATOM 0 HA GLN A 25 0.381 3.209 -5.496 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -1.570 4.556 -6.170 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -1.738 2.876 -6.640 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -3.291 2.451 -4.797 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -3.024 4.054 -4.142 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -3.144 5.560 -6.645 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -4.848 5.543 -7.112 1.00 0.00 H new ATOM 425 N PHE A 26 -0.259 5.494 -4.033 1.00 0.00 N ATOM 426 CA PHE A 26 -0.142 6.553 -3.016 1.00 0.00 C ATOM 427 C PHE A 26 -1.493 7.064 -2.480 1.00 0.00 C ATOM 428 O PHE A 26 -1.525 7.712 -1.436 1.00 0.00 O ATOM 429 CB PHE A 26 0.697 7.699 -3.591 1.00 0.00 C ATOM 430 CG PHE A 26 2.151 7.327 -3.823 1.00 0.00 C ATOM 431 CD1 PHE A 26 3.074 7.394 -2.759 1.00 0.00 C ATOM 432 CD2 PHE A 26 2.582 6.881 -5.088 1.00 0.00 C ATOM 433 CE1 PHE A 26 4.410 7.011 -2.958 1.00 0.00 C ATOM 434 CE2 PHE A 26 3.921 6.498 -5.286 1.00 0.00 C ATOM 435 CZ PHE A 26 4.836 6.561 -4.219 1.00 0.00 C ATOM 0 H PHE A 26 -0.287 5.846 -4.990 1.00 0.00 H new ATOM 0 HA PHE A 26 0.352 6.117 -2.148 1.00 0.00 H new ATOM 0 HB2 PHE A 26 0.258 8.022 -4.535 1.00 0.00 H new ATOM 0 HB3 PHE A 26 0.652 8.549 -2.910 1.00 0.00 H new ATOM 0 HD1 PHE A 26 2.752 7.741 -1.788 1.00 0.00 H new ATOM 0 HD2 PHE A 26 1.882 6.833 -5.909 1.00 0.00 H new ATOM 0 HE1 PHE A 26 5.112 7.062 -2.139 1.00 0.00 H new ATOM 0 HE2 PHE A 26 4.247 6.156 -6.257 1.00 0.00 H new ATOM 0 HZ PHE A 26 5.864 6.264 -4.369 1.00 0.00 H new