USER MOD reduce.3.24.130724 H: found=0, std=0, add=168, rem=0, adj=6 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= 0.933 K(o=0.88,f=-10!) USER MOD Set 1.2: A 21 THR OG1 : rot 180:sc= -0.0478 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 11 SER OG : rot 12:sc= 1.27 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 HIS : no HE2:sc= 0.812 K(o=0.81,f=-5.6!) USER MOD Single : A 22 ASN : amide:sc= 0.38 X(o=0.38,f=-0.033) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=-0.064) USER MOD ----------------------------------------------------------------- ATOM 79 N TRP A 6 -7.070 -1.178 3.583 1.00 0.00 N ATOM 80 CA TRP A 6 -5.732 -0.678 3.287 1.00 0.00 C ATOM 81 C TRP A 6 -4.721 -0.983 4.399 1.00 0.00 C ATOM 82 O TRP A 6 -5.049 -1.124 5.574 1.00 0.00 O ATOM 83 CB TRP A 6 -5.752 0.830 3.021 1.00 0.00 C ATOM 84 CG TRP A 6 -6.440 1.281 1.773 1.00 0.00 C ATOM 85 CD1 TRP A 6 -7.668 1.836 1.658 1.00 0.00 C ATOM 86 CD2 TRP A 6 -5.888 1.256 0.433 1.00 0.00 C ATOM 87 NE1 TRP A 6 -7.890 2.194 0.339 1.00 0.00 N ATOM 88 CE2 TRP A 6 -6.817 1.853 -0.465 1.00 0.00 C ATOM 89 CE3 TRP A 6 -4.658 0.818 -0.088 1.00 0.00 C ATOM 90 CZ2 TRP A 6 -6.520 2.012 -1.829 1.00 0.00 C ATOM 91 CZ3 TRP A 6 -4.379 0.905 -1.463 1.00 0.00 C ATOM 92 CH2 TRP A 6 -5.313 1.496 -2.332 1.00 0.00 C ATOM 0 HA TRP A 6 -5.409 -1.205 2.389 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -6.231 1.319 3.869 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -4.722 1.184 2.989 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -8.367 1.978 2.469 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -8.737 2.651 0.003 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -3.915 0.408 0.580 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -7.210 2.524 -2.483 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -3.448 0.518 -1.851 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -5.102 1.554 -3.390 1.00 0.00 H new ATOM 103 N GLU A 7 -3.456 -0.998 3.991 1.00 0.00 N ATOM 104 CA GLU A 7 -2.259 -1.120 4.806 1.00 0.00 C ATOM 105 C GLU A 7 -1.168 -0.185 4.262 1.00 0.00 C ATOM 106 O GLU A 7 -1.120 0.126 3.067 1.00 0.00 O ATOM 107 CB GLU A 7 -1.769 -2.570 4.751 1.00 0.00 C ATOM 108 CG GLU A 7 -2.255 -3.449 5.905 1.00 0.00 C ATOM 109 CD GLU A 7 -1.383 -4.703 5.984 1.00 0.00 C ATOM 110 OE1 GLU A 7 -0.201 -4.574 6.383 1.00 0.00 O ATOM 111 OE2 GLU A 7 -1.843 -5.782 5.549 1.00 0.00 O ATOM 0 H GLU A 7 -3.226 -0.918 3.000 1.00 0.00 H new ATOM 0 HA GLU A 7 -2.483 -0.844 5.837 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -2.095 -3.015 3.811 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -0.679 -2.572 4.744 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -2.206 -2.897 6.844 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -3.298 -3.726 5.753 1.00 0.00 H new ATOM 118 N LYS A 8 -0.260 0.240 5.150 1.00 0.00 N ATOM 119 CA LYS A 8 0.810 1.195 4.844 1.00 0.00 C ATOM 120 C LYS A 8 2.138 0.457 4.628 1.00 0.00 C ATOM 121 O LYS A 8 2.411 -0.553 5.284 1.00 0.00 O ATOM 122 CB LYS A 8 0.902 2.274 5.943 1.00 0.00 C ATOM 123 CG LYS A 8 -0.462 2.904 6.299 1.00 0.00 C ATOM 124 CD LYS A 8 -0.398 3.932 7.439 1.00 0.00 C ATOM 125 CE LYS A 8 0.414 5.179 7.076 1.00 0.00 C ATOM 126 NZ LYS A 8 0.400 6.168 8.180 1.00 0.00 N ATOM 0 H LYS A 8 -0.249 -0.077 6.119 1.00 0.00 H new ATOM 0 HA LYS A 8 0.577 1.712 3.913 1.00 0.00 H new ATOM 0 HB2 LYS A 8 1.335 1.832 6.840 1.00 0.00 H new ATOM 0 HB3 LYS A 8 1.582 3.060 5.614 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -0.870 3.387 5.411 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -1.155 2.110 6.578 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -1.411 4.231 7.709 1.00 0.00 H new ATOM 0 HD3 LYS A 8 0.041 3.463 8.320 1.00 0.00 H new ATOM 0 HE2 LYS A 8 1.442 4.894 6.852 1.00 0.00 H new ATOM 0 HE3 LYS A 8 0.005 5.632 6.173 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 0.958 7.002 7.906 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -0.580 6.456 8.376 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 0.812 5.741 9.034 1.00 0.00 H new ATOM 140 N ARG A 9 2.960 0.957 3.701 1.00 0.00 N ATOM 141 CA ARG A 9 4.282 0.424 3.325 1.00 0.00 C ATOM 142 C ARG A 9 5.244 1.579 3.022 1.00 0.00 C ATOM 143 O ARG A 9 4.804 2.711 2.865 1.00 0.00 O ATOM 144 CB ARG A 9 4.132 -0.479 2.088 1.00 0.00 C ATOM 145 CG ARG A 9 3.288 -1.753 2.282 1.00 0.00 C ATOM 146 CD ARG A 9 3.922 -2.722 3.289 1.00 0.00 C ATOM 147 NE ARG A 9 3.099 -3.932 3.468 1.00 0.00 N ATOM 148 CZ ARG A 9 2.184 -4.136 4.409 1.00 0.00 C ATOM 149 NH1 ARG A 9 1.839 -3.247 5.307 1.00 0.00 N ATOM 150 NH2 ARG A 9 1.542 -5.272 4.492 1.00 0.00 N ATOM 0 H ARG A 9 2.713 1.787 3.162 1.00 0.00 H new ATOM 0 HA ARG A 9 4.688 -0.160 4.151 1.00 0.00 H new ATOM 0 HB2 ARG A 9 3.687 0.109 1.285 1.00 0.00 H new ATOM 0 HB3 ARG A 9 5.127 -0.773 1.754 1.00 0.00 H new ATOM 0 HG2 ARG A 9 2.291 -1.477 2.625 1.00 0.00 H new ATOM 0 HG3 ARG A 9 3.168 -2.256 1.323 1.00 0.00 H new ATOM 0 HD2 ARG A 9 4.917 -3.005 2.946 1.00 0.00 H new ATOM 0 HD3 ARG A 9 4.047 -2.221 4.249 1.00 0.00 H new ATOM 0 HE ARG A 9 3.247 -4.690 2.801 1.00 0.00 H new ATOM 0 HH11 ARG A 9 2.282 -2.328 5.312 1.00 0.00 H new ATOM 0 HH12 ARG A 9 1.127 -3.473 6.001 1.00 0.00 H new ATOM 0 HH21 ARG A 9 1.741 -6.020 3.827 1.00 0.00 H new ATOM 0 HH22 ARG A 9 0.843 -5.410 5.221 1.00 0.00 H new ATOM 164 N MET A 10 6.548 1.318 2.933 1.00 0.00 N ATOM 165 CA MET A 10 7.572 2.354 2.744 1.00 0.00 C ATOM 166 C MET A 10 8.411 2.099 1.489 1.00 0.00 C ATOM 167 O MET A 10 8.602 0.956 1.065 1.00 0.00 O ATOM 168 CB MET A 10 8.457 2.448 3.996 1.00 0.00 C ATOM 169 CG MET A 10 7.801 3.221 5.152 1.00 0.00 C ATOM 170 SD MET A 10 6.436 2.391 6.015 1.00 0.00 S ATOM 171 CE MET A 10 6.049 3.660 7.246 1.00 0.00 C ATOM 0 H MET A 10 6.930 0.374 2.990 1.00 0.00 H new ATOM 0 HA MET A 10 7.069 3.310 2.598 1.00 0.00 H new ATOM 0 HB2 MET A 10 8.702 1.441 4.335 1.00 0.00 H new ATOM 0 HB3 MET A 10 9.397 2.933 3.732 1.00 0.00 H new ATOM 0 HG2 MET A 10 8.573 3.458 5.884 1.00 0.00 H new ATOM 0 HG3 MET A 10 7.431 4.169 4.761 1.00 0.00 H new ATOM 0 HE1 MET A 10 5.225 3.320 7.873 1.00 0.00 H new ATOM 0 HE2 MET A 10 6.926 3.843 7.867 1.00 0.00 H new ATOM 0 HE3 MET A 10 5.763 4.582 6.740 1.00 0.00 H new ATOM 181 N SER A 11 8.918 3.169 0.866 1.00 0.00 N ATOM 182 CA SER A 11 9.859 3.087 -0.256 1.00 0.00 C ATOM 183 C SER A 11 10.635 4.394 -0.433 1.00 0.00 C ATOM 184 O SER A 11 10.047 5.468 -0.558 1.00 0.00 O ATOM 185 CB SER A 11 9.106 2.713 -1.537 1.00 0.00 C ATOM 186 OG SER A 11 8.891 1.318 -1.498 1.00 0.00 O ATOM 0 H SER A 11 8.684 4.126 1.130 1.00 0.00 H new ATOM 0 HA SER A 11 10.590 2.309 -0.038 1.00 0.00 H new ATOM 0 HB2 SER A 11 8.158 3.248 -1.597 1.00 0.00 H new ATOM 0 HB3 SER A 11 9.684 2.989 -2.419 1.00 0.00 H new ATOM 0 HG SER A 11 9.096 0.980 -0.601 1.00 0.00 H new ATOM 206 N ARG A 13 9.614 7.800 1.256 1.00 0.00 N ATOM 207 CA ARG A 13 8.154 7.968 1.174 1.00 0.00 C ATOM 208 C ARG A 13 7.374 6.770 1.733 1.00 0.00 C ATOM 209 O ARG A 13 7.848 5.634 1.734 1.00 0.00 O ATOM 210 CB ARG A 13 7.795 8.282 -0.292 1.00 0.00 C ATOM 211 CG ARG A 13 6.495 9.086 -0.450 1.00 0.00 C ATOM 212 CD ARG A 13 6.252 9.453 -1.921 1.00 0.00 C ATOM 213 NE ARG A 13 5.257 10.531 -2.053 1.00 0.00 N ATOM 214 CZ ARG A 13 5.466 11.840 -2.027 1.00 0.00 C ATOM 215 NH1 ARG A 13 6.654 12.378 -1.873 1.00 0.00 N ATOM 216 NH2 ARG A 13 4.428 12.620 -2.155 1.00 0.00 N ATOM 0 HA ARG A 13 7.852 8.798 1.812 1.00 0.00 H new ATOM 0 HB2 ARG A 13 8.614 8.839 -0.746 1.00 0.00 H new ATOM 0 HB3 ARG A 13 7.702 7.346 -0.843 1.00 0.00 H new ATOM 0 HG2 ARG A 13 5.654 8.503 -0.073 1.00 0.00 H new ATOM 0 HG3 ARG A 13 6.549 9.994 0.151 1.00 0.00 H new ATOM 0 HD2 ARG A 13 7.191 9.765 -2.379 1.00 0.00 H new ATOM 0 HD3 ARG A 13 5.910 8.572 -2.465 1.00 0.00 H new ATOM 0 HE ARG A 13 4.289 10.234 -2.180 1.00 0.00 H new ATOM 0 HH11 ARG A 13 7.474 11.781 -1.766 1.00 0.00 H new ATOM 0 HH12 ARG A 13 6.757 13.393 -1.861 1.00 0.00 H new ATOM 0 HH21 ARG A 13 3.498 12.217 -2.270 1.00 0.00 H new ATOM 0 HH22 ARG A 13 4.546 13.633 -2.140 1.00 0.00 H new ATOM 230 N VAL A 14 6.137 7.039 2.169 1.00 0.00 N ATOM 231 CA VAL A 14 5.146 6.038 2.585 1.00 0.00 C ATOM 232 C VAL A 14 4.091 5.846 1.487 1.00 0.00 C ATOM 233 O VAL A 14 3.537 6.815 0.963 1.00 0.00 O ATOM 234 CB VAL A 14 4.550 6.388 3.967 1.00 0.00 C ATOM 235 CG1 VAL A 14 3.803 7.730 4.009 1.00 0.00 C ATOM 236 CG2 VAL A 14 3.615 5.286 4.482 1.00 0.00 C ATOM 0 H VAL A 14 5.786 7.994 2.245 1.00 0.00 H new ATOM 0 HA VAL A 14 5.637 5.073 2.713 1.00 0.00 H new ATOM 0 HB VAL A 14 5.420 6.475 4.618 1.00 0.00 H new ATOM 0 HG11 VAL A 14 3.416 7.900 5.014 1.00 0.00 H new ATOM 0 HG12 VAL A 14 4.487 8.536 3.743 1.00 0.00 H new ATOM 0 HG13 VAL A 14 2.975 7.708 3.300 1.00 0.00 H new ATOM 0 HG21 VAL A 14 3.218 5.572 5.456 1.00 0.00 H new ATOM 0 HG22 VAL A 14 2.792 5.150 3.780 1.00 0.00 H new ATOM 0 HG23 VAL A 14 4.170 4.353 4.576 1.00 0.00 H new ATOM 246 N TYR A 15 3.776 4.588 1.175 1.00 0.00 N ATOM 247 CA TYR A 15 2.847 4.158 0.129 1.00 0.00 C ATOM 248 C TYR A 15 1.774 3.210 0.675 1.00 0.00 C ATOM 249 O TYR A 15 1.873 2.731 1.807 1.00 0.00 O ATOM 250 CB TYR A 15 3.612 3.577 -1.074 1.00 0.00 C ATOM 251 CG TYR A 15 4.025 2.116 -1.029 1.00 0.00 C ATOM 252 CD1 TYR A 15 3.105 1.119 -1.422 1.00 0.00 C ATOM 253 CD2 TYR A 15 5.349 1.754 -0.710 1.00 0.00 C ATOM 254 CE1 TYR A 15 3.494 -0.230 -1.476 1.00 0.00 C ATOM 255 CE2 TYR A 15 5.745 0.404 -0.779 1.00 0.00 C ATOM 256 CZ TYR A 15 4.819 -0.588 -1.165 1.00 0.00 C ATOM 257 OH TYR A 15 5.196 -1.894 -1.225 1.00 0.00 O ATOM 0 H TYR A 15 4.185 3.798 1.673 1.00 0.00 H new ATOM 0 HA TYR A 15 2.309 5.034 -0.232 1.00 0.00 H new ATOM 0 HB2 TYR A 15 2.995 3.721 -1.961 1.00 0.00 H new ATOM 0 HB3 TYR A 15 4.514 4.173 -1.213 1.00 0.00 H new ATOM 0 HD1 TYR A 15 2.094 1.396 -1.683 1.00 0.00 H new ATOM 0 HD2 TYR A 15 6.060 2.511 -0.413 1.00 0.00 H new ATOM 0 HE1 TYR A 15 2.779 -0.990 -1.755 1.00 0.00 H new ATOM 0 HE2 TYR A 15 6.760 0.128 -0.536 1.00 0.00 H new ATOM 0 HH TYR A 15 6.142 -1.973 -0.982 1.00 0.00 H new ATOM 267 N TYR A 16 0.706 2.996 -0.104 1.00 0.00 N ATOM 268 CA TYR A 16 -0.483 2.257 0.328 1.00 0.00 C ATOM 269 C TYR A 16 -0.661 0.966 -0.478 1.00 0.00 C ATOM 270 O TYR A 16 -0.548 0.968 -1.706 1.00 0.00 O ATOM 271 CB TYR A 16 -1.716 3.178 0.242 1.00 0.00 C ATOM 272 CG TYR A 16 -2.052 3.953 1.512 1.00 0.00 C ATOM 273 CD1 TYR A 16 -1.040 4.537 2.303 1.00 0.00 C ATOM 274 CD2 TYR A 16 -3.399 4.078 1.911 1.00 0.00 C ATOM 275 CE1 TYR A 16 -1.358 5.207 3.494 1.00 0.00 C ATOM 276 CE2 TYR A 16 -3.731 4.766 3.096 1.00 0.00 C ATOM 277 CZ TYR A 16 -2.705 5.318 3.898 1.00 0.00 C ATOM 278 OH TYR A 16 -2.995 5.956 5.064 1.00 0.00 O ATOM 0 H TYR A 16 0.644 3.336 -1.064 1.00 0.00 H new ATOM 0 HA TYR A 16 -0.359 1.950 1.366 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -1.558 3.892 -0.566 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -2.580 2.573 -0.032 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -0.009 4.468 1.988 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -4.181 3.644 1.305 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -0.574 5.637 4.100 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -4.765 4.871 3.390 1.00 0.00 H new ATOM 0 HH TYR A 16 -3.965 5.953 5.206 1.00 0.00 H new ATOM 288 N PHE A 17 -0.970 -0.132 0.218 1.00 0.00 N ATOM 289 CA PHE A 17 -1.304 -1.435 -0.354 1.00 0.00 C ATOM 290 C PHE A 17 -2.607 -1.978 0.249 1.00 0.00 C ATOM 291 O PHE A 17 -2.966 -1.668 1.381 1.00 0.00 O ATOM 292 CB PHE A 17 -0.114 -2.392 -0.193 1.00 0.00 C ATOM 293 CG PHE A 17 -0.448 -3.799 0.273 1.00 0.00 C ATOM 294 CD1 PHE A 17 -0.644 -4.034 1.645 1.00 0.00 C ATOM 295 CD2 PHE A 17 -0.636 -4.844 -0.651 1.00 0.00 C ATOM 296 CE1 PHE A 17 -1.085 -5.292 2.095 1.00 0.00 C ATOM 297 CE2 PHE A 17 -1.024 -6.118 -0.195 1.00 0.00 C ATOM 298 CZ PHE A 17 -1.263 -6.338 1.173 1.00 0.00 C ATOM 0 H PHE A 17 -0.995 -0.135 1.238 1.00 0.00 H new ATOM 0 HA PHE A 17 -1.490 -1.332 -1.423 1.00 0.00 H new ATOM 0 HB2 PHE A 17 0.403 -2.461 -1.150 1.00 0.00 H new ATOM 0 HB3 PHE A 17 0.587 -1.952 0.517 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -0.455 -3.245 2.357 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -0.483 -4.669 -1.706 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -1.286 -5.453 3.144 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -1.139 -6.929 -0.898 1.00 0.00 H new ATOM 0 HZ PHE A 17 -1.583 -7.311 1.515 1.00 0.00 H new ATOM 308 N ASN A 18 -3.321 -2.785 -0.528 1.00 0.00 N ATOM 309 CA ASN A 18 -4.662 -3.251 -0.199 1.00 0.00 C ATOM 310 C ASN A 18 -4.637 -4.707 0.290 1.00 0.00 C ATOM 311 O ASN A 18 -4.338 -5.619 -0.477 1.00 0.00 O ATOM 312 CB ASN A 18 -5.535 -3.037 -1.443 1.00 0.00 C ATOM 313 CG ASN A 18 -7.016 -3.246 -1.172 1.00 0.00 C ATOM 314 OD1 ASN A 18 -7.419 -4.196 -0.516 1.00 0.00 O ATOM 315 ND2 ASN A 18 -7.872 -2.388 -1.689 1.00 0.00 N ATOM 0 H ASN A 18 -2.977 -3.140 -1.420 1.00 0.00 H new ATOM 0 HA ASN A 18 -5.087 -2.686 0.631 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -5.379 -2.026 -1.820 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -5.214 -3.723 -2.227 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -8.873 -2.515 -1.542 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -7.533 -1.596 -2.236 1.00 0.00 H new ATOM 322 N HIS A 19 -5.023 -4.950 1.547 1.00 0.00 N ATOM 323 CA HIS A 19 -5.034 -6.289 2.149 1.00 0.00 C ATOM 324 C HIS A 19 -6.143 -7.194 1.577 1.00 0.00 C ATOM 325 O HIS A 19 -6.076 -8.408 1.749 1.00 0.00 O ATOM 326 CB HIS A 19 -5.124 -6.126 3.679 1.00 0.00 C ATOM 327 CG HIS A 19 -4.842 -7.376 4.480 1.00 0.00 C ATOM 328 ND1 HIS A 19 -3.698 -7.613 5.214 1.00 0.00 N ATOM 329 CD2 HIS A 19 -5.666 -8.455 4.650 1.00 0.00 C ATOM 330 CE1 HIS A 19 -3.811 -8.816 5.806 1.00 0.00 C ATOM 331 NE2 HIS A 19 -5.003 -9.352 5.468 1.00 0.00 N ATOM 0 H HIS A 19 -5.340 -4.217 2.181 1.00 0.00 H new ATOM 0 HA HIS A 19 -4.109 -6.806 1.895 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -4.422 -5.351 3.987 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -6.123 -5.770 3.932 1.00 0.00 H new ATOM 0 HD1 HIS A 19 -2.901 -6.982 5.294 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -6.651 -8.583 4.225 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -3.072 -9.276 6.445 1.00 0.00 H new ATOM 340 N ILE A 20 -7.151 -6.630 0.899 1.00 0.00 N ATOM 341 CA ILE A 20 -8.269 -7.374 0.298 1.00 0.00 C ATOM 342 C ILE A 20 -7.981 -7.696 -1.176 1.00 0.00 C ATOM 343 O ILE A 20 -8.226 -8.819 -1.609 1.00 0.00 O ATOM 344 CB ILE A 20 -9.598 -6.595 0.474 1.00 0.00 C ATOM 345 CG1 ILE A 20 -9.849 -6.244 1.962 1.00 0.00 C ATOM 346 CG2 ILE A 20 -10.773 -7.406 -0.107 1.00 0.00 C ATOM 347 CD1 ILE A 20 -11.131 -5.440 2.222 1.00 0.00 C ATOM 0 H ILE A 20 -7.215 -5.623 0.749 1.00 0.00 H new ATOM 0 HA ILE A 20 -8.377 -8.325 0.819 1.00 0.00 H new ATOM 0 HB ILE A 20 -9.519 -5.657 -0.076 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -9.893 -7.169 2.537 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -8.997 -5.676 2.336 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -11.700 -6.848 0.023 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -10.603 -7.584 -1.169 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -10.848 -8.361 0.413 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -11.225 -5.240 3.289 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -11.085 -4.496 1.679 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -11.994 -6.012 1.883 1.00 0.00 H new ATOM 359 N THR A 21 -7.466 -6.728 -1.945 1.00 0.00 N ATOM 360 CA THR A 21 -7.295 -6.845 -3.408 1.00 0.00 C ATOM 361 C THR A 21 -5.845 -7.025 -3.866 1.00 0.00 C ATOM 362 O THR A 21 -5.607 -7.197 -5.059 1.00 0.00 O ATOM 363 CB THR A 21 -7.901 -5.635 -4.140 1.00 0.00 C ATOM 364 OG1 THR A 21 -7.107 -4.490 -3.938 1.00 0.00 O ATOM 365 CG2 THR A 21 -9.335 -5.312 -3.711 1.00 0.00 C ATOM 0 H THR A 21 -7.152 -5.832 -1.571 1.00 0.00 H new ATOM 0 HA THR A 21 -7.829 -7.758 -3.671 1.00 0.00 H new ATOM 0 HB THR A 21 -7.926 -5.913 -5.194 1.00 0.00 H new ATOM 0 HG1 THR A 21 -7.504 -3.729 -4.411 1.00 0.00 H new ATOM 0 HG21 THR A 21 -9.696 -4.448 -4.269 1.00 0.00 H new ATOM 0 HG22 THR A 21 -9.977 -6.169 -3.914 1.00 0.00 H new ATOM 0 HG23 THR A 21 -9.354 -5.089 -2.644 1.00 0.00 H new ATOM 373 N ASN A 22 -4.875 -6.918 -2.949 1.00 0.00 N ATOM 374 CA ASN A 22 -3.430 -6.870 -3.197 1.00 0.00 C ATOM 375 C ASN A 22 -2.950 -5.807 -4.207 1.00 0.00 C ATOM 376 O ASN A 22 -1.824 -5.896 -4.700 1.00 0.00 O ATOM 377 CB ASN A 22 -2.837 -8.286 -3.374 1.00 0.00 C ATOM 378 CG ASN A 22 -3.084 -8.924 -4.734 1.00 0.00 C ATOM 379 OD1 ASN A 22 -3.763 -9.931 -4.860 1.00 0.00 O ATOM 380 ND2 ASN A 22 -2.494 -8.381 -5.781 1.00 0.00 N ATOM 0 H ASN A 22 -5.092 -6.859 -1.954 1.00 0.00 H new ATOM 0 HA ASN A 22 -2.988 -6.474 -2.283 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -1.762 -8.237 -3.203 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -3.253 -8.936 -2.604 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -2.603 -8.802 -6.703 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -1.928 -7.540 -5.668 1.00 0.00 H new ATOM 387 N ALA A 23 -3.778 -4.802 -4.510 1.00 0.00 N ATOM 388 CA ALA A 23 -3.368 -3.628 -5.273 1.00 0.00 C ATOM 389 C ALA A 23 -2.472 -2.714 -4.417 1.00 0.00 C ATOM 390 O ALA A 23 -2.497 -2.778 -3.185 1.00 0.00 O ATOM 391 CB ALA A 23 -4.622 -2.897 -5.768 1.00 0.00 C ATOM 0 H ALA A 23 -4.758 -4.784 -4.229 1.00 0.00 H new ATOM 0 HA ALA A 23 -2.777 -3.932 -6.137 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -4.328 -2.017 -6.340 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -5.205 -3.564 -6.403 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -5.225 -2.590 -4.914 1.00 0.00 H new ATOM 397 N SER A 24 -1.697 -1.836 -5.061 1.00 0.00 N ATOM 398 CA SER A 24 -0.884 -0.825 -4.386 1.00 0.00 C ATOM 399 C SER A 24 -0.800 0.472 -5.192 1.00 0.00 C ATOM 400 O SER A 24 -1.011 0.479 -6.406 1.00 0.00 O ATOM 401 CB SER A 24 0.514 -1.378 -4.088 1.00 0.00 C ATOM 402 OG SER A 24 1.240 -1.595 -5.280 1.00 0.00 O ATOM 0 H SER A 24 -1.617 -1.809 -6.077 1.00 0.00 H new ATOM 0 HA SER A 24 -1.373 -0.583 -3.442 1.00 0.00 H new ATOM 0 HB2 SER A 24 1.056 -0.680 -3.450 1.00 0.00 H new ATOM 0 HB3 SER A 24 0.428 -2.314 -3.535 1.00 0.00 H new ATOM 0 HG SER A 24 2.129 -1.946 -5.062 1.00 0.00 H new ATOM 408 N GLN A 25 -0.510 1.577 -4.500 1.00 0.00 N ATOM 409 CA GLN A 25 -0.344 2.903 -5.090 1.00 0.00 C ATOM 410 C GLN A 25 0.595 3.771 -4.241 1.00 0.00 C ATOM 411 O GLN A 25 0.635 3.645 -3.012 1.00 0.00 O ATOM 412 CB GLN A 25 -1.708 3.579 -5.328 1.00 0.00 C ATOM 413 CG GLN A 25 -2.724 3.456 -4.176 1.00 0.00 C ATOM 414 CD GLN A 25 -4.047 4.134 -4.529 1.00 0.00 C ATOM 415 OE1 GLN A 25 -5.011 3.506 -4.939 1.00 0.00 O ATOM 416 NE2 GLN A 25 -4.137 5.440 -4.404 1.00 0.00 N ATOM 0 H GLN A 25 -0.381 1.571 -3.488 1.00 0.00 H new ATOM 0 HA GLN A 25 0.127 2.786 -6.066 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -1.539 4.637 -5.527 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -2.152 3.152 -6.227 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -2.900 2.403 -3.954 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -2.311 3.907 -3.274 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -3.339 5.976 -4.063 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -5.005 5.917 -4.648 1.00 0.00 H new ATOM 425 N PHE A 26 1.363 4.648 -4.909 1.00 0.00 N ATOM 426 CA PHE A 26 2.417 5.441 -4.258 1.00 0.00 C ATOM 427 C PHE A 26 1.806 6.457 -3.286 1.00 0.00 C ATOM 428 O PHE A 26 2.251 6.588 -2.146 1.00 0.00 O ATOM 429 CB PHE A 26 3.354 6.096 -5.290 1.00 0.00 C ATOM 430 CG PHE A 26 4.844 6.039 -4.958 1.00 0.00 C ATOM 431 CD1 PHE A 26 5.312 6.016 -3.626 1.00 0.00 C ATOM 432 CD2 PHE A 26 5.779 5.976 -6.011 1.00 0.00 C ATOM 433 CE1 PHE A 26 6.685 5.881 -3.355 1.00 0.00 C ATOM 434 CE2 PHE A 26 7.156 5.870 -5.740 1.00 0.00 C ATOM 435 CZ PHE A 26 7.609 5.813 -4.411 1.00 0.00 C ATOM 0 H PHE A 26 1.271 4.826 -5.909 1.00 0.00 H new ATOM 0 HA PHE A 26 3.040 4.767 -3.670 1.00 0.00 H new ATOM 0 HB2 PHE A 26 3.196 5.614 -6.255 1.00 0.00 H new ATOM 0 HB3 PHE A 26 3.065 7.141 -5.405 1.00 0.00 H new ATOM 0 HD1 PHE A 26 4.610 6.103 -2.810 1.00 0.00 H new ATOM 0 HD2 PHE A 26 5.436 6.009 -7.034 1.00 0.00 H new ATOM 0 HE1 PHE A 26 7.030 5.829 -2.333 1.00 0.00 H new ATOM 0 HE2 PHE A 26 7.865 5.832 -6.554 1.00 0.00 H new ATOM 0 HZ PHE A 26 8.664 5.717 -4.202 1.00 0.00 H new