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= 0.978 K(o=0.57,f=-12!) USER MOD Set 1.2: A 21 THR OG1 : rot 180:sc= -0.412 USER MOD Set 2.1: A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.2: A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 11 SER OG : rot -40:sc= 1.1 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 HIS : no HE2:sc= 0.775 K(o=0.77,f=-3!) USER MOD Single : A 22 ASN : amide:sc= 0.769 K(o=0.77,f=0) USER MOD Single : A 24 SER OG : rot 35:sc= 0.664 USER MOD Single : A 25 GLN : amide:sc= 1.15 K(o=1.1,f=-0.0077) USER MOD ----------------------------------------------------------------- ATOM 79 N TRP A 6 -7.152 -2.155 3.561 1.00 0.00 N ATOM 80 CA TRP A 6 -5.822 -1.556 3.403 1.00 0.00 C ATOM 81 C TRP A 6 -4.738 -2.013 4.397 1.00 0.00 C ATOM 82 O TRP A 6 -4.999 -2.705 5.384 1.00 0.00 O ATOM 83 CB TRP A 6 -5.981 -0.035 3.372 1.00 0.00 C ATOM 84 CG TRP A 6 -6.731 0.471 2.181 1.00 0.00 C ATOM 85 CD1 TRP A 6 -8.072 0.582 2.044 1.00 0.00 C ATOM 86 CD2 TRP A 6 -6.164 0.978 0.939 1.00 0.00 C ATOM 87 NE1 TRP A 6 -8.366 1.129 0.809 1.00 0.00 N ATOM 88 CE2 TRP A 6 -7.221 1.471 0.127 1.00 0.00 C ATOM 89 CE3 TRP A 6 -4.852 1.112 0.448 1.00 0.00 C ATOM 90 CZ2 TRP A 6 -6.985 2.154 -1.070 1.00 0.00 C ATOM 91 CZ3 TRP A 6 -4.601 1.768 -0.773 1.00 0.00 C ATOM 92 CH2 TRP A 6 -5.665 2.315 -1.515 1.00 0.00 C ATOM 0 HA TRP A 6 -5.427 -1.929 2.458 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -6.497 0.285 4.277 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -4.993 0.424 3.389 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -8.801 0.289 2.785 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -9.311 1.262 0.449 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -4.027 0.707 1.015 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -7.808 2.552 -1.644 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -3.589 1.852 -1.141 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -5.465 2.858 -2.427 1.00 0.00 H new ATOM 103 N GLU A 7 -3.497 -1.643 4.073 1.00 0.00 N ATOM 104 CA GLU A 7 -2.250 -1.765 4.820 1.00 0.00 C ATOM 105 C GLU A 7 -1.283 -0.628 4.399 1.00 0.00 C ATOM 106 O GLU A 7 -1.418 -0.067 3.306 1.00 0.00 O ATOM 107 CB GLU A 7 -1.656 -3.151 4.524 1.00 0.00 C ATOM 108 CG GLU A 7 -1.654 -4.052 5.764 1.00 0.00 C ATOM 109 CD GLU A 7 -0.506 -3.649 6.693 1.00 0.00 C ATOM 110 OE1 GLU A 7 -0.404 -2.452 7.045 1.00 0.00 O ATOM 111 OE2 GLU A 7 0.396 -4.491 6.913 1.00 0.00 O ATOM 0 H GLU A 7 -3.326 -1.198 3.171 1.00 0.00 H new ATOM 0 HA GLU A 7 -2.421 -1.671 5.893 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -2.229 -3.629 3.730 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -0.636 -3.037 4.157 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -2.606 -3.967 6.288 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -1.545 -5.095 5.467 1.00 0.00 H new ATOM 118 N LYS A 8 -0.299 -0.285 5.249 1.00 0.00 N ATOM 119 CA LYS A 8 0.548 0.922 5.078 1.00 0.00 C ATOM 120 C LYS A 8 2.034 0.568 4.916 1.00 0.00 C ATOM 121 O LYS A 8 2.597 -0.125 5.766 1.00 0.00 O ATOM 122 CB LYS A 8 0.322 1.925 6.232 1.00 0.00 C ATOM 123 CG LYS A 8 -1.130 1.976 6.740 1.00 0.00 C ATOM 124 CD LYS A 8 -1.330 3.063 7.799 1.00 0.00 C ATOM 125 CE LYS A 8 -2.737 2.931 8.393 1.00 0.00 C ATOM 126 NZ LYS A 8 -3.128 4.136 9.157 1.00 0.00 N ATOM 0 H LYS A 8 -0.064 -0.833 6.076 1.00 0.00 H new ATOM 0 HA LYS A 8 0.241 1.406 4.151 1.00 0.00 H new ATOM 0 HB2 LYS A 8 0.978 1.662 7.062 1.00 0.00 H new ATOM 0 HB3 LYS A 8 0.615 2.920 5.897 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -1.801 2.160 5.901 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -1.401 1.007 7.159 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -0.580 2.966 8.584 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -1.200 4.050 7.354 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -3.455 2.761 7.591 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -2.775 2.059 9.046 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -4.085 4.007 9.542 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -2.457 4.285 9.938 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -3.116 4.964 8.528 1.00 0.00 H new ATOM 140 N ARG A 9 2.689 1.030 3.841 1.00 0.00 N ATOM 141 CA ARG A 9 4.042 0.605 3.429 1.00 0.00 C ATOM 142 C ARG A 9 5.000 1.779 3.188 1.00 0.00 C ATOM 143 O ARG A 9 4.589 2.917 2.980 1.00 0.00 O ATOM 144 CB ARG A 9 3.932 -0.233 2.139 1.00 0.00 C ATOM 145 CG ARG A 9 3.073 -1.513 2.164 1.00 0.00 C ATOM 146 CD ARG A 9 3.638 -2.664 3.012 1.00 0.00 C ATOM 147 NE ARG A 9 3.387 -2.451 4.447 1.00 0.00 N ATOM 148 CZ ARG A 9 2.709 -3.215 5.289 1.00 0.00 C ATOM 149 NH1 ARG A 9 2.255 -4.412 5.017 1.00 0.00 N ATOM 150 NH2 ARG A 9 2.397 -2.731 6.457 1.00 0.00 N ATOM 0 H ARG A 9 2.285 1.727 3.216 1.00 0.00 H new ATOM 0 HA ARG A 9 4.459 0.020 4.249 1.00 0.00 H new ATOM 0 HB2 ARG A 9 3.539 0.415 1.356 1.00 0.00 H new ATOM 0 HB3 ARG A 9 4.941 -0.517 1.841 1.00 0.00 H new ATOM 0 HG2 ARG A 9 2.082 -1.259 2.540 1.00 0.00 H new ATOM 0 HG3 ARG A 9 2.945 -1.866 1.141 1.00 0.00 H new ATOM 0 HD2 ARG A 9 3.185 -3.605 2.698 1.00 0.00 H new ATOM 0 HD3 ARG A 9 4.710 -2.753 2.838 1.00 0.00 H new ATOM 0 HE ARG A 9 3.789 -1.602 4.845 1.00 0.00 H new ATOM 0 HH11 ARG A 9 2.416 -4.822 4.097 1.00 0.00 H new ATOM 0 HH12 ARG A 9 1.740 -4.935 5.725 1.00 0.00 H new ATOM 0 HH21 ARG A 9 2.675 -1.782 6.706 1.00 0.00 H new ATOM 0 HH22 ARG A 9 1.875 -3.301 7.122 1.00 0.00 H new ATOM 164 N MET A 10 6.302 1.480 3.180 1.00 0.00 N ATOM 165 CA MET A 10 7.376 2.438 2.929 1.00 0.00 C ATOM 166 C MET A 10 8.204 2.047 1.702 1.00 0.00 C ATOM 167 O MET A 10 8.337 0.873 1.366 1.00 0.00 O ATOM 168 CB MET A 10 8.257 2.561 4.178 1.00 0.00 C ATOM 169 CG MET A 10 7.541 3.326 5.293 1.00 0.00 C ATOM 170 SD MET A 10 8.550 3.552 6.779 1.00 0.00 S ATOM 171 CE MET A 10 7.394 4.518 7.784 1.00 0.00 C ATOM 0 H MET A 10 6.645 0.535 3.354 1.00 0.00 H new ATOM 0 HA MET A 10 6.931 3.409 2.713 1.00 0.00 H new ATOM 0 HB2 MET A 10 8.528 1.567 4.533 1.00 0.00 H new ATOM 0 HB3 MET A 10 9.185 3.072 3.922 1.00 0.00 H new ATOM 0 HG2 MET A 10 7.240 4.303 4.916 1.00 0.00 H new ATOM 0 HG3 MET A 10 6.629 2.793 5.561 1.00 0.00 H new ATOM 0 HE1 MET A 10 7.853 4.750 8.745 1.00 0.00 H new ATOM 0 HE2 MET A 10 7.149 5.445 7.266 1.00 0.00 H new ATOM 0 HE3 MET A 10 6.483 3.941 7.947 1.00 0.00 H new ATOM 181 N SER A 11 8.780 3.064 1.059 1.00 0.00 N ATOM 182 CA SER A 11 9.636 2.986 -0.126 1.00 0.00 C ATOM 183 C SER A 11 10.912 3.824 0.096 1.00 0.00 C ATOM 184 O SER A 11 11.299 4.625 -0.759 1.00 0.00 O ATOM 185 CB SER A 11 8.824 3.411 -1.360 1.00 0.00 C ATOM 186 OG SER A 11 9.664 3.553 -2.484 1.00 0.00 O ATOM 0 H SER A 11 8.653 4.026 1.372 1.00 0.00 H new ATOM 0 HA SER A 11 9.971 1.964 -0.302 1.00 0.00 H new ATOM 0 HB2 SER A 11 8.053 2.669 -1.567 1.00 0.00 H new ATOM 0 HB3 SER A 11 8.314 4.353 -1.159 1.00 0.00 H new ATOM 0 HG SER A 11 10.504 3.980 -2.213 1.00 0.00 H new ATOM 206 N ARG A 13 10.127 7.531 0.616 1.00 0.00 N ATOM 207 CA ARG A 13 8.700 7.604 0.280 1.00 0.00 C ATOM 208 C ARG A 13 7.857 6.675 1.164 1.00 0.00 C ATOM 209 O ARG A 13 8.361 5.713 1.743 1.00 0.00 O ATOM 210 CB ARG A 13 8.506 7.286 -1.217 1.00 0.00 C ATOM 211 CG ARG A 13 8.649 8.514 -2.131 1.00 0.00 C ATOM 212 CD ARG A 13 10.100 8.876 -2.477 1.00 0.00 C ATOM 213 NE ARG A 13 10.180 10.190 -3.137 1.00 0.00 N ATOM 214 CZ ARG A 13 10.276 11.380 -2.546 1.00 0.00 C ATOM 215 NH1 ARG A 13 10.346 11.545 -1.244 1.00 0.00 N ATOM 216 NH2 ARG A 13 10.297 12.463 -3.286 1.00 0.00 N ATOM 0 HA ARG A 13 8.350 8.618 0.475 1.00 0.00 H new ATOM 0 HB2 ARG A 13 9.235 6.533 -1.517 1.00 0.00 H new ATOM 0 HB3 ARG A 13 7.518 6.849 -1.362 1.00 0.00 H new ATOM 0 HG2 ARG A 13 8.102 8.330 -3.056 1.00 0.00 H new ATOM 0 HG3 ARG A 13 8.178 9.370 -1.647 1.00 0.00 H new ATOM 0 HD2 ARG A 13 10.701 8.886 -1.568 1.00 0.00 H new ATOM 0 HD3 ARG A 13 10.522 8.112 -3.130 1.00 0.00 H new ATOM 0 HE ARG A 13 10.160 10.189 -4.157 1.00 0.00 H new ATOM 0 HH11 ARG A 13 10.328 10.734 -0.625 1.00 0.00 H new ATOM 0 HH12 ARG A 13 10.418 12.484 -0.852 1.00 0.00 H new ATOM 0 HH21 ARG A 13 10.240 12.388 -4.302 1.00 0.00 H new ATOM 0 HH22 ARG A 13 10.370 13.380 -2.846 1.00 0.00 H new ATOM 230 N VAL A 14 6.554 6.956 1.217 1.00 0.00 N ATOM 231 CA VAL A 14 5.517 6.168 1.899 1.00 0.00 C ATOM 232 C VAL A 14 4.363 5.923 0.920 1.00 0.00 C ATOM 233 O VAL A 14 4.081 6.779 0.081 1.00 0.00 O ATOM 234 CB VAL A 14 5.081 6.872 3.205 1.00 0.00 C ATOM 235 CG1 VAL A 14 4.367 8.213 2.968 1.00 0.00 C ATOM 236 CG2 VAL A 14 4.189 5.985 4.082 1.00 0.00 C ATOM 0 H VAL A 14 6.169 7.784 0.762 1.00 0.00 H new ATOM 0 HA VAL A 14 5.903 5.194 2.201 1.00 0.00 H new ATOM 0 HB VAL A 14 6.017 7.070 3.728 1.00 0.00 H new ATOM 0 HG11 VAL A 14 4.089 8.652 3.926 1.00 0.00 H new ATOM 0 HG12 VAL A 14 5.035 8.892 2.438 1.00 0.00 H new ATOM 0 HG13 VAL A 14 3.470 8.047 2.371 1.00 0.00 H new ATOM 0 HG21 VAL A 14 3.912 6.528 4.986 1.00 0.00 H new ATOM 0 HG22 VAL A 14 3.288 5.716 3.530 1.00 0.00 H new ATOM 0 HG23 VAL A 14 4.732 5.080 4.355 1.00 0.00 H new ATOM 246 N TYR A 15 3.720 4.753 0.996 1.00 0.00 N ATOM 247 CA TYR A 15 2.612 4.366 0.120 1.00 0.00 C ATOM 248 C TYR A 15 1.622 3.443 0.842 1.00 0.00 C ATOM 249 O TYR A 15 1.881 2.957 1.944 1.00 0.00 O ATOM 250 CB TYR A 15 3.165 3.740 -1.170 1.00 0.00 C ATOM 251 CG TYR A 15 3.740 2.340 -1.067 1.00 0.00 C ATOM 252 CD1 TYR A 15 5.109 2.159 -0.788 1.00 0.00 C ATOM 253 CD2 TYR A 15 2.920 1.220 -1.318 1.00 0.00 C ATOM 254 CE1 TYR A 15 5.667 0.868 -0.785 1.00 0.00 C ATOM 255 CE2 TYR A 15 3.471 -0.076 -1.298 1.00 0.00 C ATOM 256 CZ TYR A 15 4.847 -0.253 -1.043 1.00 0.00 C ATOM 257 OH TYR A 15 5.370 -1.507 -1.015 1.00 0.00 O ATOM 0 H TYR A 15 3.960 4.036 1.681 1.00 0.00 H new ATOM 0 HA TYR A 15 2.048 5.257 -0.155 1.00 0.00 H new ATOM 0 HB2 TYR A 15 2.363 3.723 -1.908 1.00 0.00 H new ATOM 0 HB3 TYR A 15 3.943 4.397 -1.559 1.00 0.00 H new ATOM 0 HD1 TYR A 15 5.732 3.015 -0.576 1.00 0.00 H new ATOM 0 HD2 TYR A 15 1.869 1.356 -1.526 1.00 0.00 H new ATOM 0 HE1 TYR A 15 6.720 0.734 -0.586 1.00 0.00 H new ATOM 0 HE2 TYR A 15 2.840 -0.934 -1.478 1.00 0.00 H new ATOM 0 HH TYR A 15 4.666 -2.159 -1.214 1.00 0.00 H new ATOM 267 N TYR A 16 0.456 3.216 0.237 1.00 0.00 N ATOM 268 CA TYR A 16 -0.598 2.378 0.805 1.00 0.00 C ATOM 269 C TYR A 16 -0.869 1.193 -0.128 1.00 0.00 C ATOM 270 O TYR A 16 -0.754 1.289 -1.349 1.00 0.00 O ATOM 271 CB TYR A 16 -1.851 3.223 1.084 1.00 0.00 C ATOM 272 CG TYR A 16 -1.878 3.958 2.417 1.00 0.00 C ATOM 273 CD1 TYR A 16 -0.872 4.887 2.755 1.00 0.00 C ATOM 274 CD2 TYR A 16 -2.938 3.729 3.318 1.00 0.00 C ATOM 275 CE1 TYR A 16 -0.917 5.568 3.985 1.00 0.00 C ATOM 276 CE2 TYR A 16 -3.019 4.451 4.526 1.00 0.00 C ATOM 277 CZ TYR A 16 -2.004 5.374 4.860 1.00 0.00 C ATOM 278 OH TYR A 16 -2.062 6.092 6.014 1.00 0.00 O ATOM 0 H TYR A 16 0.215 3.613 -0.671 1.00 0.00 H new ATOM 0 HA TYR A 16 -0.280 1.967 1.763 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -1.955 3.957 0.285 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -2.723 2.571 1.034 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -0.063 5.077 2.066 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -3.694 2.995 3.081 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -0.117 6.240 4.259 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -3.854 4.299 5.194 1.00 0.00 H new ATOM 0 HH TYR A 16 -2.871 5.848 6.511 1.00 0.00 H new ATOM 288 N PHE A 17 -1.226 0.046 0.439 1.00 0.00 N ATOM 289 CA PHE A 17 -1.519 -1.162 -0.320 1.00 0.00 C ATOM 290 C PHE A 17 -2.766 -1.833 0.228 1.00 0.00 C ATOM 291 O PHE A 17 -3.110 -1.687 1.398 1.00 0.00 O ATOM 292 CB PHE A 17 -0.275 -2.061 -0.315 1.00 0.00 C ATOM 293 CG PHE A 17 -0.487 -3.551 -0.151 1.00 0.00 C ATOM 294 CD1 PHE A 17 -0.639 -4.077 1.143 1.00 0.00 C ATOM 295 CD2 PHE A 17 -0.502 -4.414 -1.263 1.00 0.00 C ATOM 296 CE1 PHE A 17 -0.812 -5.455 1.339 1.00 0.00 C ATOM 297 CE2 PHE A 17 -0.658 -5.798 -1.069 1.00 0.00 C ATOM 298 CZ PHE A 17 -0.817 -6.319 0.228 1.00 0.00 C ATOM 0 H PHE A 17 -1.321 -0.071 1.448 1.00 0.00 H new ATOM 0 HA PHE A 17 -1.743 -0.929 -1.361 1.00 0.00 H new ATOM 0 HB2 PHE A 17 0.260 -1.899 -1.251 1.00 0.00 H new ATOM 0 HB3 PHE A 17 0.379 -1.724 0.489 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -0.622 -3.414 1.995 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -0.394 -4.015 -2.261 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -0.941 -5.850 2.336 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -0.656 -6.464 -1.919 1.00 0.00 H new ATOM 0 HZ PHE A 17 -0.943 -7.382 0.371 1.00 0.00 H new ATOM 308 N ASN A 18 -3.453 -2.569 -0.632 1.00 0.00 N ATOM 309 CA ASN A 18 -4.662 -3.283 -0.236 1.00 0.00 C ATOM 310 C ASN A 18 -4.339 -4.746 0.093 1.00 0.00 C ATOM 311 O ASN A 18 -3.971 -5.507 -0.792 1.00 0.00 O ATOM 312 CB ASN A 18 -5.724 -3.081 -1.318 1.00 0.00 C ATOM 313 CG ASN A 18 -7.092 -3.547 -0.844 1.00 0.00 C ATOM 314 OD1 ASN A 18 -7.238 -4.620 -0.286 1.00 0.00 O ATOM 315 ND2 ASN A 18 -8.154 -2.819 -1.118 1.00 0.00 N ATOM 0 H ASN A 18 -3.195 -2.689 -1.611 1.00 0.00 H new ATOM 0 HA ASN A 18 -5.079 -2.881 0.688 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -5.771 -2.027 -1.592 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -5.441 -3.631 -2.215 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -9.083 -3.156 -0.863 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -8.048 -1.918 -1.585 1.00 0.00 H new ATOM 322 N HIS A 19 -4.530 -5.180 1.343 1.00 0.00 N ATOM 323 CA HIS A 19 -4.250 -6.556 1.771 1.00 0.00 C ATOM 324 C HIS A 19 -5.284 -7.586 1.272 1.00 0.00 C ATOM 325 O HIS A 19 -5.144 -8.769 1.569 1.00 0.00 O ATOM 326 CB HIS A 19 -3.976 -6.604 3.287 1.00 0.00 C ATOM 327 CG HIS A 19 -5.180 -6.462 4.193 1.00 0.00 C ATOM 328 ND1 HIS A 19 -5.472 -5.398 5.035 1.00 0.00 N ATOM 329 CD2 HIS A 19 -6.125 -7.427 4.410 1.00 0.00 C ATOM 330 CE1 HIS A 19 -6.582 -5.710 5.731 1.00 0.00 C ATOM 331 NE2 HIS A 19 -7.000 -6.938 5.361 1.00 0.00 N ATOM 0 H HIS A 19 -4.885 -4.584 2.091 1.00 0.00 H new ATOM 0 HA HIS A 19 -3.333 -6.876 1.276 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -3.486 -7.550 3.516 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -3.269 -5.811 3.532 1.00 0.00 H new ATOM 0 HD1 HIS A 19 -4.939 -4.532 5.113 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -6.177 -8.392 3.928 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -7.060 -5.079 6.466 1.00 0.00 H new ATOM 340 N ILE A 20 -6.303 -7.149 0.520 1.00 0.00 N ATOM 341 CA ILE A 20 -7.280 -7.991 -0.180 1.00 0.00 C ATOM 342 C ILE A 20 -7.116 -7.829 -1.703 1.00 0.00 C ATOM 343 O ILE A 20 -6.755 -8.780 -2.391 1.00 0.00 O ATOM 344 CB ILE A 20 -8.723 -7.674 0.293 1.00 0.00 C ATOM 345 CG1 ILE A 20 -8.809 -7.581 1.836 1.00 0.00 C ATOM 346 CG2 ILE A 20 -9.686 -8.737 -0.266 1.00 0.00 C ATOM 347 CD1 ILE A 20 -10.210 -7.274 2.381 1.00 0.00 C ATOM 0 H ILE A 20 -6.476 -6.154 0.377 1.00 0.00 H new ATOM 0 HA ILE A 20 -7.093 -9.037 0.065 1.00 0.00 H new ATOM 0 HB ILE A 20 -9.015 -6.697 -0.092 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -8.466 -8.523 2.263 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -8.123 -6.807 2.179 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -10.701 -8.518 0.064 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -9.648 -8.725 -1.355 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -9.391 -9.722 0.097 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -10.175 -7.228 3.469 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -10.552 -6.317 1.988 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -10.900 -8.060 2.073 1.00 0.00 H new ATOM 359 N THR A 21 -7.314 -6.615 -2.236 1.00 0.00 N ATOM 360 CA THR A 21 -7.281 -6.338 -3.688 1.00 0.00 C ATOM 361 C THR A 21 -5.862 -6.162 -4.252 1.00 0.00 C ATOM 362 O THR A 21 -5.695 -6.047 -5.463 1.00 0.00 O ATOM 363 CB THR A 21 -8.190 -5.160 -4.094 1.00 0.00 C ATOM 364 OG1 THR A 21 -7.655 -3.924 -3.695 1.00 0.00 O ATOM 365 CG2 THR A 21 -9.609 -5.252 -3.528 1.00 0.00 C ATOM 0 H THR A 21 -7.504 -5.787 -1.671 1.00 0.00 H new ATOM 0 HA THR A 21 -7.687 -7.239 -4.147 1.00 0.00 H new ATOM 0 HB THR A 21 -8.241 -5.226 -5.181 1.00 0.00 H new ATOM 0 HG1 THR A 21 -8.258 -3.202 -3.971 1.00 0.00 H new ATOM 0 HG21 THR A 21 -10.188 -4.389 -3.856 1.00 0.00 H new ATOM 0 HG22 THR A 21 -10.085 -6.166 -3.885 1.00 0.00 H new ATOM 0 HG23 THR A 21 -9.566 -5.267 -2.439 1.00 0.00 H new ATOM 373 N ASN A 22 -4.838 -6.173 -3.388 1.00 0.00 N ATOM 374 CA ASN A 22 -3.402 -6.228 -3.685 1.00 0.00 C ATOM 375 C ASN A 22 -2.796 -5.088 -4.523 1.00 0.00 C ATOM 376 O ASN A 22 -1.587 -5.077 -4.753 1.00 0.00 O ATOM 377 CB ASN A 22 -3.026 -7.658 -4.110 1.00 0.00 C ATOM 378 CG ASN A 22 -2.901 -8.583 -2.904 1.00 0.00 C ATOM 379 OD1 ASN A 22 -1.814 -8.794 -2.392 1.00 0.00 O ATOM 380 ND2 ASN A 22 -3.978 -9.139 -2.381 1.00 0.00 N ATOM 0 H ASN A 22 -5.007 -6.141 -2.383 1.00 0.00 H new ATOM 0 HA ASN A 22 -2.888 -5.999 -2.751 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -3.782 -8.047 -4.792 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -2.083 -7.641 -4.656 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -3.895 -9.737 -1.559 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -4.893 -8.971 -2.799 1.00 0.00 H new ATOM 387 N ALA A 23 -3.579 -4.070 -4.892 1.00 0.00 N ATOM 388 CA ALA A 23 -3.078 -2.875 -5.561 1.00 0.00 C ATOM 389 C ALA A 23 -2.290 -1.963 -4.596 1.00 0.00 C ATOM 390 O ALA A 23 -2.871 -1.259 -3.763 1.00 0.00 O ATOM 391 CB ALA A 23 -4.263 -2.159 -6.208 1.00 0.00 C ATOM 0 H ALA A 23 -4.586 -4.056 -4.732 1.00 0.00 H new ATOM 0 HA ALA A 23 -2.364 -3.156 -6.335 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -3.912 -1.260 -6.715 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -4.738 -2.822 -6.931 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -4.985 -1.883 -5.440 1.00 0.00 H new ATOM 397 N SER A 24 -0.961 -1.947 -4.740 1.00 0.00 N ATOM 398 CA SER A 24 -0.042 -1.009 -4.082 1.00 0.00 C ATOM 399 C SER A 24 -0.018 0.338 -4.810 1.00 0.00 C ATOM 400 O SER A 24 0.231 0.355 -6.018 1.00 0.00 O ATOM 401 CB SER A 24 1.373 -1.599 -4.097 1.00 0.00 C ATOM 402 OG SER A 24 1.765 -1.826 -5.438 1.00 0.00 O ATOM 0 H SER A 24 -0.476 -2.613 -5.341 1.00 0.00 H new ATOM 0 HA SER A 24 -0.385 -0.851 -3.059 1.00 0.00 H new ATOM 0 HB2 SER A 24 2.070 -0.916 -3.612 1.00 0.00 H new ATOM 0 HB3 SER A 24 1.397 -2.532 -3.535 1.00 0.00 H new ATOM 0 HG SER A 24 1.393 -1.123 -6.011 1.00 0.00 H new ATOM 408 N GLN A 25 -0.228 1.450 -4.099 1.00 0.00 N ATOM 409 CA GLN A 25 -0.445 2.765 -4.707 1.00 0.00 C ATOM 410 C GLN A 25 -0.179 3.942 -3.747 1.00 0.00 C ATOM 411 O GLN A 25 -0.155 3.789 -2.527 1.00 0.00 O ATOM 412 CB GLN A 25 -1.894 2.798 -5.235 1.00 0.00 C ATOM 413 CG GLN A 25 -2.950 2.598 -4.130 1.00 0.00 C ATOM 414 CD GLN A 25 -4.272 2.096 -4.694 1.00 0.00 C ATOM 415 OE1 GLN A 25 -5.067 2.848 -5.244 1.00 0.00 O ATOM 416 NE2 GLN A 25 -4.554 0.813 -4.588 1.00 0.00 N ATOM 0 H GLN A 25 -0.252 1.462 -3.079 1.00 0.00 H new ATOM 0 HA GLN A 25 0.274 2.896 -5.515 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -2.072 3.753 -5.729 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -2.016 2.021 -5.990 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -2.575 1.886 -3.394 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -3.112 3.541 -3.608 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -3.896 0.182 -4.131 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -5.431 0.451 -4.963 1.00 0.00 H new ATOM 425 N PHE A 26 -0.010 5.145 -4.306 1.00 0.00 N ATOM 426 CA PHE A 26 0.170 6.376 -3.524 1.00 0.00 C ATOM 427 C PHE A 26 -1.154 7.055 -3.135 1.00 0.00 C ATOM 428 O PHE A 26 -1.180 7.803 -2.158 1.00 0.00 O ATOM 429 CB PHE A 26 1.100 7.329 -4.283 1.00 0.00 C ATOM 430 CG PHE A 26 2.534 6.835 -4.358 1.00 0.00 C ATOM 431 CD1 PHE A 26 3.372 6.950 -3.230 1.00 0.00 C ATOM 432 CD2 PHE A 26 3.032 6.238 -5.533 1.00 0.00 C ATOM 433 CE1 PHE A 26 4.694 6.474 -3.278 1.00 0.00 C ATOM 434 CE2 PHE A 26 4.354 5.758 -5.578 1.00 0.00 C ATOM 435 CZ PHE A 26 5.185 5.875 -4.450 1.00 0.00 C ATOM 0 H PHE A 26 0.006 5.294 -5.315 1.00 0.00 H new ATOM 0 HA PHE A 26 0.631 6.100 -2.576 1.00 0.00 H new ATOM 0 HB2 PHE A 26 0.718 7.470 -5.294 1.00 0.00 H new ATOM 0 HB3 PHE A 26 1.084 8.305 -3.797 1.00 0.00 H new ATOM 0 HD1 PHE A 26 2.997 7.406 -2.325 1.00 0.00 H new ATOM 0 HD2 PHE A 26 2.397 6.148 -6.402 1.00 0.00 H new ATOM 0 HE1 PHE A 26 5.333 6.569 -2.413 1.00 0.00 H new ATOM 0 HE2 PHE A 26 4.731 5.299 -6.480 1.00 0.00 H new ATOM 0 HZ PHE A 26 6.199 5.505 -4.484 1.00 0.00 H new