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= 0.691 K(o=1.1,f=-1.7!) USER MOD Set 1.2: A 21 THR OG1 : rot 180:sc= 0.458 USER MOD Single : A 8 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.00643) USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 11 SER OG : rot 28:sc= 1.19 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= 1.07 K(o=1.1,f=-5.6!) USER MOD Single : A 22 ASN : amide:sc= 0.784 K(o=0.78,f=-0.069) USER MOD Single : A 24 SER OG : rot 65:sc= 1.34 USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 79 N TRP A 6 -6.903 -1.779 3.805 1.00 0.00 N ATOM 80 CA TRP A 6 -5.656 -1.157 3.356 1.00 0.00 C ATOM 81 C TRP A 6 -4.622 -1.142 4.487 1.00 0.00 C ATOM 82 O TRP A 6 -4.974 -1.019 5.662 1.00 0.00 O ATOM 83 CB TRP A 6 -5.830 0.288 2.904 1.00 0.00 C ATOM 84 CG TRP A 6 -6.542 0.579 1.628 1.00 0.00 C ATOM 85 CD1 TRP A 6 -7.876 0.730 1.460 1.00 0.00 C ATOM 86 CD2 TRP A 6 -5.928 0.972 0.369 1.00 0.00 C ATOM 87 NE1 TRP A 6 -8.117 1.265 0.208 1.00 0.00 N ATOM 88 CE2 TRP A 6 -6.941 1.513 -0.470 1.00 0.00 C ATOM 89 CE3 TRP A 6 -4.598 1.018 -0.100 1.00 0.00 C ATOM 90 CZ2 TRP A 6 -6.636 2.165 -1.670 1.00 0.00 C ATOM 91 CZ3 TRP A 6 -4.294 1.580 -1.354 1.00 0.00 C ATOM 92 CH2 TRP A 6 -5.308 2.168 -2.128 1.00 0.00 C ATOM 0 HA TRP A 6 -5.327 -1.760 2.510 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -6.356 0.817 3.699 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -4.836 0.729 2.831 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -8.632 0.474 2.188 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -9.047 1.453 -0.167 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -3.803 0.617 0.511 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -7.411 2.659 -2.237 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -3.279 1.559 -1.722 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -5.066 2.623 -3.077 1.00 0.00 H new ATOM 103 N GLU A 7 -3.352 -1.140 4.102 1.00 0.00 N ATOM 104 CA GLU A 7 -2.180 -1.063 4.960 1.00 0.00 C ATOM 105 C GLU A 7 -1.156 -0.066 4.395 1.00 0.00 C ATOM 106 O GLU A 7 -1.052 0.123 3.178 1.00 0.00 O ATOM 107 CB GLU A 7 -1.536 -2.447 5.044 1.00 0.00 C ATOM 108 CG GLU A 7 -2.191 -3.413 6.034 1.00 0.00 C ATOM 109 CD GLU A 7 -1.296 -4.644 6.214 1.00 0.00 C ATOM 110 OE1 GLU A 7 -0.191 -4.489 6.790 1.00 0.00 O ATOM 111 OE2 GLU A 7 -1.658 -5.720 5.687 1.00 0.00 O ATOM 0 H GLU A 7 -3.098 -1.196 3.116 1.00 0.00 H new ATOM 0 HA GLU A 7 -2.489 -0.724 5.949 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -1.556 -2.900 4.053 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -0.488 -2.326 5.319 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -2.345 -2.919 6.993 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -3.173 -3.714 5.669 1.00 0.00 H new ATOM 118 N LYS A 8 -0.362 0.535 5.293 1.00 0.00 N ATOM 119 CA LYS A 8 0.690 1.506 4.966 1.00 0.00 C ATOM 120 C LYS A 8 2.053 0.799 4.905 1.00 0.00 C ATOM 121 O LYS A 8 2.367 -0.043 5.756 1.00 0.00 O ATOM 122 CB LYS A 8 0.694 2.701 5.949 1.00 0.00 C ATOM 123 CG LYS A 8 -0.675 3.035 6.577 1.00 0.00 C ATOM 124 CD LYS A 8 -0.624 4.305 7.443 1.00 0.00 C ATOM 125 CE LYS A 8 -1.834 4.422 8.384 1.00 0.00 C ATOM 126 NZ LYS A 8 -3.129 4.443 7.668 1.00 0.00 N ATOM 0 H LYS A 8 -0.437 0.353 6.294 1.00 0.00 H new ATOM 0 HA LYS A 8 0.482 1.926 3.982 1.00 0.00 H new ATOM 0 HB2 LYS A 8 1.402 2.490 6.750 1.00 0.00 H new ATOM 0 HB3 LYS A 8 1.060 3.583 5.423 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -1.413 3.167 5.786 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -1.008 2.195 7.187 1.00 0.00 H new ATOM 0 HD2 LYS A 8 0.293 4.303 8.033 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -0.584 5.181 6.796 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -1.826 3.585 9.082 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -1.739 5.332 8.976 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -3.902 4.574 8.352 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -3.135 5.227 6.984 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -3.262 3.543 7.164 1.00 0.00 H new ATOM 140 N ARG A 9 2.858 1.121 3.890 1.00 0.00 N ATOM 141 CA ARG A 9 4.149 0.510 3.533 1.00 0.00 C ATOM 142 C ARG A 9 5.190 1.608 3.253 1.00 0.00 C ATOM 143 O ARG A 9 4.838 2.768 3.047 1.00 0.00 O ATOM 144 CB ARG A 9 3.979 -0.341 2.257 1.00 0.00 C ATOM 145 CG ARG A 9 2.937 -1.474 2.245 1.00 0.00 C ATOM 146 CD ARG A 9 3.304 -2.683 3.112 1.00 0.00 C ATOM 147 NE ARG A 9 2.958 -2.449 4.520 1.00 0.00 N ATOM 148 CZ ARG A 9 2.202 -3.201 5.301 1.00 0.00 C ATOM 149 NH1 ARG A 9 1.767 -4.395 4.989 1.00 0.00 N ATOM 150 NH2 ARG A 9 1.786 -2.724 6.441 1.00 0.00 N ATOM 0 H ARG A 9 2.610 1.871 3.245 1.00 0.00 H new ATOM 0 HA ARG A 9 4.485 -0.114 4.361 1.00 0.00 H new ATOM 0 HB2 ARG A 9 3.735 0.338 1.440 1.00 0.00 H new ATOM 0 HB3 ARG A 9 4.948 -0.784 2.026 1.00 0.00 H new ATOM 0 HG2 ARG A 9 1.981 -1.075 2.585 1.00 0.00 H new ATOM 0 HG3 ARG A 9 2.795 -1.809 1.218 1.00 0.00 H new ATOM 0 HD2 ARG A 9 2.781 -3.567 2.748 1.00 0.00 H new ATOM 0 HD3 ARG A 9 4.371 -2.886 3.026 1.00 0.00 H new ATOM 0 HE ARG A 9 3.347 -1.607 4.945 1.00 0.00 H new ATOM 0 HH11 ARG A 9 2.009 -4.806 4.087 1.00 0.00 H new ATOM 0 HH12 ARG A 9 1.186 -4.914 5.647 1.00 0.00 H new ATOM 0 HH21 ARG A 9 2.044 -1.778 6.723 1.00 0.00 H new ATOM 0 HH22 ARG A 9 1.202 -3.296 7.051 1.00 0.00 H new ATOM 164 N MET A 10 6.472 1.242 3.201 1.00 0.00 N ATOM 165 CA MET A 10 7.568 2.172 2.918 1.00 0.00 C ATOM 166 C MET A 10 8.379 1.760 1.690 1.00 0.00 C ATOM 167 O MET A 10 8.657 0.584 1.466 1.00 0.00 O ATOM 168 CB MET A 10 8.459 2.316 4.160 1.00 0.00 C ATOM 169 CG MET A 10 7.860 3.297 5.174 1.00 0.00 C ATOM 170 SD MET A 10 7.795 5.018 4.592 1.00 0.00 S ATOM 171 CE MET A 10 6.997 5.793 6.021 1.00 0.00 C ATOM 0 H MET A 10 6.782 0.283 3.356 1.00 0.00 H new ATOM 0 HA MET A 10 7.133 3.143 2.680 1.00 0.00 H new ATOM 0 HB2 MET A 10 8.590 1.341 4.630 1.00 0.00 H new ATOM 0 HB3 MET A 10 9.449 2.661 3.860 1.00 0.00 H new ATOM 0 HG2 MET A 10 6.851 2.971 5.426 1.00 0.00 H new ATOM 0 HG3 MET A 10 8.446 3.257 6.092 1.00 0.00 H new ATOM 0 HE1 MET A 10 6.877 6.860 5.836 1.00 0.00 H new ATOM 0 HE2 MET A 10 6.019 5.340 6.181 1.00 0.00 H new ATOM 0 HE3 MET A 10 7.615 5.646 6.907 1.00 0.00 H new ATOM 181 N SER A 11 8.786 2.775 0.928 1.00 0.00 N ATOM 182 CA SER A 11 9.634 2.707 -0.263 1.00 0.00 C ATOM 183 C SER A 11 10.759 3.740 -0.115 1.00 0.00 C ATOM 184 O SER A 11 10.736 4.814 -0.715 1.00 0.00 O ATOM 185 CB SER A 11 8.797 2.883 -1.544 1.00 0.00 C ATOM 186 OG SER A 11 7.842 3.929 -1.481 1.00 0.00 O ATOM 0 H SER A 11 8.513 3.734 1.141 1.00 0.00 H new ATOM 0 HA SER A 11 10.094 1.723 -0.356 1.00 0.00 H new ATOM 0 HB2 SER A 11 9.470 3.072 -2.380 1.00 0.00 H new ATOM 0 HB3 SER A 11 8.280 1.947 -1.757 1.00 0.00 H new ATOM 0 HG SER A 11 8.157 4.622 -0.864 1.00 0.00 H new ATOM 206 N ARG A 13 9.902 7.451 0.837 1.00 0.00 N ATOM 207 CA ARG A 13 8.544 7.640 0.305 1.00 0.00 C ATOM 208 C ARG A 13 7.607 6.550 0.829 1.00 0.00 C ATOM 209 O ARG A 13 7.862 5.360 0.637 1.00 0.00 O ATOM 210 CB ARG A 13 8.631 7.693 -1.235 1.00 0.00 C ATOM 211 CG ARG A 13 7.288 7.794 -1.979 1.00 0.00 C ATOM 212 CD ARG A 13 6.465 9.061 -1.671 1.00 0.00 C ATOM 213 NE ARG A 13 5.116 8.698 -1.219 1.00 0.00 N ATOM 214 CZ ARG A 13 4.021 9.436 -1.150 1.00 0.00 C ATOM 215 NH1 ARG A 13 3.941 10.706 -1.451 1.00 0.00 N ATOM 216 NH2 ARG A 13 2.899 8.899 -0.766 1.00 0.00 N ATOM 0 HA ARG A 13 8.115 8.582 0.648 1.00 0.00 H new ATOM 0 HB2 ARG A 13 9.246 8.548 -1.516 1.00 0.00 H new ATOM 0 HB3 ARG A 13 9.150 6.800 -1.582 1.00 0.00 H new ATOM 0 HG2 ARG A 13 7.480 7.756 -3.051 1.00 0.00 H new ATOM 0 HG3 ARG A 13 6.686 6.919 -1.732 1.00 0.00 H new ATOM 0 HD2 ARG A 13 6.966 9.650 -0.903 1.00 0.00 H new ATOM 0 HD3 ARG A 13 6.401 9.686 -2.562 1.00 0.00 H new ATOM 0 HE ARG A 13 5.007 7.731 -0.912 1.00 0.00 H new ATOM 0 HH11 ARG A 13 4.770 11.208 -1.770 1.00 0.00 H new ATOM 0 HH12 ARG A 13 3.050 11.195 -1.367 1.00 0.00 H new ATOM 0 HH21 ARG A 13 2.865 7.910 -0.519 1.00 0.00 H new ATOM 0 HH22 ARG A 13 2.054 9.467 -0.712 1.00 0.00 H new ATOM 230 N VAL A 14 6.495 6.956 1.448 1.00 0.00 N ATOM 231 CA VAL A 14 5.426 6.054 1.912 1.00 0.00 C ATOM 232 C VAL A 14 4.570 5.564 0.736 1.00 0.00 C ATOM 233 O VAL A 14 4.312 6.319 -0.204 1.00 0.00 O ATOM 234 CB VAL A 14 4.589 6.741 3.017 1.00 0.00 C ATOM 235 CG1 VAL A 14 3.739 7.917 2.511 1.00 0.00 C ATOM 236 CG2 VAL A 14 3.669 5.764 3.760 1.00 0.00 C ATOM 0 H VAL A 14 6.305 7.938 1.647 1.00 0.00 H new ATOM 0 HA VAL A 14 5.876 5.165 2.354 1.00 0.00 H new ATOM 0 HB VAL A 14 5.341 7.129 3.704 1.00 0.00 H new ATOM 0 HG11 VAL A 14 3.181 8.347 3.343 1.00 0.00 H new ATOM 0 HG12 VAL A 14 4.390 8.677 2.079 1.00 0.00 H new ATOM 0 HG13 VAL A 14 3.042 7.562 1.752 1.00 0.00 H new ATOM 0 HG21 VAL A 14 3.107 6.302 4.523 1.00 0.00 H new ATOM 0 HG22 VAL A 14 2.976 5.308 3.053 1.00 0.00 H new ATOM 0 HG23 VAL A 14 4.269 4.987 4.233 1.00 0.00 H new ATOM 246 N TYR A 15 4.101 4.317 0.789 1.00 0.00 N ATOM 247 CA TYR A 15 3.105 3.798 -0.148 1.00 0.00 C ATOM 248 C TYR A 15 2.025 2.998 0.586 1.00 0.00 C ATOM 249 O TYR A 15 2.146 2.700 1.772 1.00 0.00 O ATOM 250 CB TYR A 15 3.771 3.056 -1.321 1.00 0.00 C ATOM 251 CG TYR A 15 4.174 1.611 -1.100 1.00 0.00 C ATOM 252 CD1 TYR A 15 3.267 0.576 -1.411 1.00 0.00 C ATOM 253 CD2 TYR A 15 5.479 1.301 -0.673 1.00 0.00 C ATOM 254 CE1 TYR A 15 3.664 -0.768 -1.286 1.00 0.00 C ATOM 255 CE2 TYR A 15 5.884 -0.042 -0.554 1.00 0.00 C ATOM 256 CZ TYR A 15 4.971 -1.080 -0.858 1.00 0.00 C ATOM 257 OH TYR A 15 5.339 -2.381 -0.717 1.00 0.00 O ATOM 0 H TYR A 15 4.403 3.636 1.486 1.00 0.00 H new ATOM 0 HA TYR A 15 2.579 4.634 -0.609 1.00 0.00 H new ATOM 0 HB2 TYR A 15 3.088 3.088 -2.170 1.00 0.00 H new ATOM 0 HB3 TYR A 15 4.663 3.613 -1.608 1.00 0.00 H new ATOM 0 HD1 TYR A 15 2.268 0.815 -1.745 1.00 0.00 H new ATOM 0 HD2 TYR A 15 6.171 2.095 -0.436 1.00 0.00 H new ATOM 0 HE1 TYR A 15 2.968 -1.561 -1.518 1.00 0.00 H new ATOM 0 HE2 TYR A 15 6.887 -0.279 -0.232 1.00 0.00 H new ATOM 0 HH TYR A 15 6.271 -2.427 -0.416 1.00 0.00 H new ATOM 267 N TYR A 16 0.926 2.715 -0.102 1.00 0.00 N ATOM 268 CA TYR A 16 -0.270 2.095 0.454 1.00 0.00 C ATOM 269 C TYR A 16 -0.664 0.892 -0.397 1.00 0.00 C ATOM 270 O TYR A 16 -0.625 0.950 -1.629 1.00 0.00 O ATOM 271 CB TYR A 16 -1.405 3.126 0.524 1.00 0.00 C ATOM 272 CG TYR A 16 -1.361 4.043 1.732 1.00 0.00 C ATOM 273 CD1 TYR A 16 -0.323 4.982 1.892 1.00 0.00 C ATOM 274 CD2 TYR A 16 -2.393 3.977 2.689 1.00 0.00 C ATOM 275 CE1 TYR A 16 -0.303 5.836 3.008 1.00 0.00 C ATOM 276 CE2 TYR A 16 -2.421 4.883 3.764 1.00 0.00 C ATOM 277 CZ TYR A 16 -1.377 5.827 3.924 1.00 0.00 C ATOM 278 OH TYR A 16 -1.436 6.786 4.891 1.00 0.00 O ATOM 0 H TYR A 16 0.840 2.918 -1.098 1.00 0.00 H new ATOM 0 HA TYR A 16 -0.069 1.746 1.467 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -1.378 3.736 -0.379 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -2.358 2.597 0.522 1.00 0.00 H new ATOM 0 HD1 TYR A 16 0.462 5.046 1.153 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -3.165 3.228 2.597 1.00 0.00 H new ATOM 0 HE1 TYR A 16 0.535 6.500 3.165 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -3.239 4.859 4.468 1.00 0.00 H new ATOM 0 HH TYR A 16 -2.234 6.646 5.442 1.00 0.00 H new ATOM 288 N PHE A 17 -1.066 -0.193 0.268 1.00 0.00 N ATOM 289 CA PHE A 17 -1.470 -1.441 -0.369 1.00 0.00 C ATOM 290 C PHE A 17 -2.751 -1.990 0.256 1.00 0.00 C ATOM 291 O PHE A 17 -3.007 -1.808 1.447 1.00 0.00 O ATOM 292 CB PHE A 17 -0.296 -2.428 -0.316 1.00 0.00 C ATOM 293 CG PHE A 17 -0.596 -3.819 0.214 1.00 0.00 C ATOM 294 CD1 PHE A 17 -0.653 -4.030 1.603 1.00 0.00 C ATOM 295 CD2 PHE A 17 -0.839 -4.888 -0.668 1.00 0.00 C ATOM 296 CE1 PHE A 17 -0.992 -5.294 2.119 1.00 0.00 C ATOM 297 CE2 PHE A 17 -1.149 -6.161 -0.153 1.00 0.00 C ATOM 298 CZ PHE A 17 -1.228 -6.362 1.235 1.00 0.00 C ATOM 0 H PHE A 17 -1.120 -0.226 1.286 1.00 0.00 H new ATOM 0 HA PHE A 17 -1.712 -1.266 -1.417 1.00 0.00 H new ATOM 0 HB2 PHE A 17 0.110 -2.528 -1.323 1.00 0.00 H new ATOM 0 HB3 PHE A 17 0.488 -1.991 0.302 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -0.435 -3.216 2.278 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -0.788 -4.733 -1.736 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -1.070 -5.443 3.186 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -1.327 -6.986 -0.827 1.00 0.00 H new ATOM 0 HZ PHE A 17 -1.471 -7.340 1.624 1.00 0.00 H new ATOM 308 N ASN A 18 -3.548 -2.675 -0.557 1.00 0.00 N ATOM 309 CA ASN A 18 -4.793 -3.294 -0.115 1.00 0.00 C ATOM 310 C ASN A 18 -4.603 -4.778 0.230 1.00 0.00 C ATOM 311 O ASN A 18 -4.370 -5.587 -0.664 1.00 0.00 O ATOM 312 CB ASN A 18 -5.876 -3.096 -1.183 1.00 0.00 C ATOM 313 CG ASN A 18 -7.242 -3.542 -0.681 1.00 0.00 C ATOM 314 OD1 ASN A 18 -7.455 -3.808 0.495 1.00 0.00 O ATOM 315 ND2 ASN A 18 -8.199 -3.717 -1.563 1.00 0.00 N ATOM 0 H ASN A 18 -3.347 -2.817 -1.547 1.00 0.00 H new ATOM 0 HA ASN A 18 -5.115 -2.804 0.804 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -5.918 -2.045 -1.470 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -5.614 -3.661 -2.078 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -9.108 -4.071 -1.266 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -8.033 -3.499 -2.545 1.00 0.00 H new ATOM 322 N HIS A 19 -4.827 -5.174 1.491 1.00 0.00 N ATOM 323 CA HIS A 19 -4.775 -6.587 1.888 1.00 0.00 C ATOM 324 C HIS A 19 -5.918 -7.416 1.265 1.00 0.00 C ATOM 325 O HIS A 19 -5.830 -8.640 1.247 1.00 0.00 O ATOM 326 CB HIS A 19 -4.724 -6.679 3.427 1.00 0.00 C ATOM 327 CG HIS A 19 -4.009 -7.896 3.976 1.00 0.00 C ATOM 328 ND1 HIS A 19 -2.861 -7.865 4.744 1.00 0.00 N ATOM 329 CD2 HIS A 19 -4.379 -9.208 3.850 1.00 0.00 C ATOM 330 CE1 HIS A 19 -2.527 -9.128 5.065 1.00 0.00 C ATOM 331 NE2 HIS A 19 -3.437 -9.964 4.526 1.00 0.00 N ATOM 0 H HIS A 19 -5.046 -4.534 2.254 1.00 0.00 H new ATOM 0 HA HIS A 19 -3.864 -7.035 1.491 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -4.234 -5.785 3.813 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -5.745 -6.674 3.810 1.00 0.00 H new ATOM 0 HD1 HIS A 19 -2.352 -7.026 5.021 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -5.244 -9.583 3.322 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -1.672 -9.423 5.656 1.00 0.00 H new ATOM 340 N ILE A 20 -6.971 -6.771 0.737 1.00 0.00 N ATOM 341 CA ILE A 20 -8.121 -7.451 0.122 1.00 0.00 C ATOM 342 C ILE A 20 -7.884 -7.740 -1.374 1.00 0.00 C ATOM 343 O ILE A 20 -8.203 -8.835 -1.828 1.00 0.00 O ATOM 344 CB ILE A 20 -9.423 -6.649 0.377 1.00 0.00 C ATOM 345 CG1 ILE A 20 -9.643 -6.401 1.893 1.00 0.00 C ATOM 346 CG2 ILE A 20 -10.636 -7.375 -0.232 1.00 0.00 C ATOM 347 CD1 ILE A 20 -10.826 -5.484 2.223 1.00 0.00 C ATOM 0 H ILE A 20 -7.048 -5.754 0.725 1.00 0.00 H new ATOM 0 HA ILE A 20 -8.239 -8.424 0.598 1.00 0.00 H new ATOM 0 HB ILE A 20 -9.318 -5.680 -0.110 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -9.795 -7.361 2.387 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -8.735 -5.967 2.313 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -11.540 -6.796 -0.042 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -10.493 -7.483 -1.307 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -10.735 -8.361 0.221 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -10.905 -5.367 3.304 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -10.670 -4.509 1.762 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -11.746 -5.924 1.838 1.00 0.00 H new ATOM 359 N THR A 21 -7.329 -6.787 -2.141 1.00 0.00 N ATOM 360 CA THR A 21 -7.174 -6.903 -3.612 1.00 0.00 C ATOM 361 C THR A 21 -5.740 -6.748 -4.133 1.00 0.00 C ATOM 362 O THR A 21 -5.529 -6.817 -5.342 1.00 0.00 O ATOM 363 CB THR A 21 -8.080 -5.909 -4.364 1.00 0.00 C ATOM 364 OG1 THR A 21 -7.657 -4.572 -4.162 1.00 0.00 O ATOM 365 CG2 THR A 21 -9.556 -6.010 -3.971 1.00 0.00 C ATOM 0 H THR A 21 -6.972 -5.909 -1.763 1.00 0.00 H new ATOM 0 HA THR A 21 -7.476 -7.930 -3.816 1.00 0.00 H new ATOM 0 HB THR A 21 -7.988 -6.184 -5.415 1.00 0.00 H new ATOM 0 HG1 THR A 21 -8.249 -3.964 -4.652 1.00 0.00 H new ATOM 0 HG21 THR A 21 -10.134 -5.282 -4.539 1.00 0.00 H new ATOM 0 HG22 THR A 21 -9.922 -7.013 -4.188 1.00 0.00 H new ATOM 0 HG23 THR A 21 -9.664 -5.807 -2.905 1.00 0.00 H new ATOM 373 N ASN A 22 -4.759 -6.494 -3.259 1.00 0.00 N ATOM 374 CA ASN A 22 -3.366 -6.158 -3.585 1.00 0.00 C ATOM 375 C ASN A 22 -3.180 -4.877 -4.437 1.00 0.00 C ATOM 376 O ASN A 22 -2.048 -4.542 -4.814 1.00 0.00 O ATOM 377 CB ASN A 22 -2.633 -7.418 -4.097 1.00 0.00 C ATOM 378 CG ASN A 22 -1.159 -7.477 -3.716 1.00 0.00 C ATOM 379 OD1 ASN A 22 -0.732 -8.333 -2.959 1.00 0.00 O ATOM 380 ND2 ASN A 22 -0.342 -6.571 -4.207 1.00 0.00 N ATOM 0 H ASN A 22 -4.923 -6.518 -2.253 1.00 0.00 H new ATOM 0 HA ASN A 22 -2.872 -5.854 -2.663 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -3.135 -8.302 -3.704 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -2.719 -7.459 -5.183 1.00 0.00 H new ATOM 0 HD21 ASN A 22 0.646 -6.585 -3.955 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -0.697 -5.854 -4.840 1.00 0.00 H new ATOM 387 N ALA A 23 -4.253 -4.112 -4.693 1.00 0.00 N ATOM 388 CA ALA A 23 -4.168 -2.781 -5.292 1.00 0.00 C ATOM 389 C ALA A 23 -3.184 -1.937 -4.470 1.00 0.00 C ATOM 390 O ALA A 23 -3.301 -1.870 -3.246 1.00 0.00 O ATOM 391 CB ALA A 23 -5.564 -2.151 -5.342 1.00 0.00 C ATOM 0 H ALA A 23 -5.208 -4.406 -4.487 1.00 0.00 H new ATOM 0 HA ALA A 23 -3.800 -2.838 -6.316 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -5.500 -1.159 -5.789 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -6.224 -2.777 -5.942 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -5.962 -2.068 -4.331 1.00 0.00 H new ATOM 397 N SER A 24 -2.182 -1.354 -5.136 1.00 0.00 N ATOM 398 CA SER A 24 -1.041 -0.711 -4.480 1.00 0.00 C ATOM 399 C SER A 24 -0.650 0.590 -5.187 1.00 0.00 C ATOM 400 O SER A 24 -0.601 0.625 -6.416 1.00 0.00 O ATOM 401 CB SER A 24 0.149 -1.681 -4.470 1.00 0.00 C ATOM 402 OG SER A 24 -0.171 -2.907 -3.833 1.00 0.00 O ATOM 0 H SER A 24 -2.141 -1.315 -6.154 1.00 0.00 H new ATOM 0 HA SER A 24 -1.326 -0.461 -3.458 1.00 0.00 H new ATOM 0 HB2 SER A 24 0.466 -1.877 -5.494 1.00 0.00 H new ATOM 0 HB3 SER A 24 0.992 -1.216 -3.959 1.00 0.00 H new ATOM 0 HG SER A 24 -0.855 -3.377 -4.353 1.00 0.00 H new ATOM 408 N GLN A 25 -0.379 1.653 -4.420 1.00 0.00 N ATOM 409 CA GLN A 25 -0.129 3.011 -4.932 1.00 0.00 C ATOM 410 C GLN A 25 0.595 3.886 -3.893 1.00 0.00 C ATOM 411 O GLN A 25 0.623 3.548 -2.714 1.00 0.00 O ATOM 412 CB GLN A 25 -1.461 3.664 -5.354 1.00 0.00 C ATOM 413 CG GLN A 25 -2.568 3.547 -4.296 1.00 0.00 C ATOM 414 CD GLN A 25 -3.778 4.405 -4.644 1.00 0.00 C ATOM 415 OE1 GLN A 25 -4.515 4.130 -5.577 1.00 0.00 O ATOM 416 NE2 GLN A 25 -4.028 5.460 -3.897 1.00 0.00 N ATOM 0 H GLN A 25 -0.326 1.594 -3.403 1.00 0.00 H new ATOM 0 HA GLN A 25 0.524 2.930 -5.801 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -1.286 4.718 -5.570 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -1.805 3.202 -6.280 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -2.875 2.505 -4.206 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -2.176 3.849 -3.325 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -3.412 5.690 -3.117 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -4.837 6.047 -4.098 1.00 0.00 H new ATOM 425 N PHE A 26 1.180 5.021 -4.307 1.00 0.00 N ATOM 426 CA PHE A 26 1.930 5.894 -3.395 1.00 0.00 C ATOM 427 C PHE A 26 1.037 6.688 -2.432 1.00 0.00 C ATOM 428 O PHE A 26 1.307 6.688 -1.230 1.00 0.00 O ATOM 429 CB PHE A 26 2.871 6.812 -4.186 1.00 0.00 C ATOM 430 CG PHE A 26 4.050 6.077 -4.794 1.00 0.00 C ATOM 431 CD1 PHE A 26 5.039 5.537 -3.949 1.00 0.00 C ATOM 432 CD2 PHE A 26 4.155 5.913 -6.188 1.00 0.00 C ATOM 433 CE1 PHE A 26 6.122 4.826 -4.493 1.00 0.00 C ATOM 434 CE2 PHE A 26 5.244 5.206 -6.733 1.00 0.00 C ATOM 435 CZ PHE A 26 6.225 4.661 -5.886 1.00 0.00 C ATOM 0 H PHE A 26 1.147 5.355 -5.270 1.00 0.00 H new ATOM 0 HA PHE A 26 2.529 5.243 -2.759 1.00 0.00 H new ATOM 0 HB2 PHE A 26 2.308 7.302 -4.980 1.00 0.00 H new ATOM 0 HB3 PHE A 26 3.241 7.597 -3.527 1.00 0.00 H new ATOM 0 HD1 PHE A 26 4.965 5.670 -2.880 1.00 0.00 H new ATOM 0 HD2 PHE A 26 3.401 6.329 -6.839 1.00 0.00 H new ATOM 0 HE1 PHE A 26 6.875 4.407 -3.842 1.00 0.00 H new ATOM 0 HE2 PHE A 26 5.326 5.082 -7.803 1.00 0.00 H new ATOM 0 HZ PHE A 26 7.058 4.116 -6.305 1.00 0.00 H new