USER MOD reduce.3.24.130724 H: found=0, std=0, add=158, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 157 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 1 ASP N :NH3+ -170:sc=-0.00189 (180deg=-0.182) USER MOD Single : A 4 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 7 MET CE :methyl 148:sc= -7.86! (180deg=-11.1!) USER MOD Single : A 8 SER OG : rot -89:sc= -0.354 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot -32:sc= 0.539 USER MOD Single : A 15 SER OG : rot 160:sc= -0.51 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot 180:sc= -0.0541 USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 81:sc= 0.00115 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 12.103 -2.091 18.120 1.00 1.00 N ATOM 2 CA ASP A 1 10.705 -1.782 17.711 1.00 1.00 C ATOM 3 C ASP A 1 10.014 -3.047 17.193 1.00 1.00 C ATOM 4 O ASP A 1 8.814 -3.197 17.297 1.00 1.00 O ATOM 5 CB ASP A 1 10.848 -0.752 16.594 1.00 1.00 C ATOM 6 CG ASP A 1 11.192 0.610 17.199 1.00 1.00 C ATOM 7 OD1 ASP A 1 12.368 0.866 17.400 1.00 1.00 O ATOM 8 OD2 ASP A 1 10.275 1.373 17.452 1.00 1.00 O ATOM 0 H1 ASP A 1 12.506 -1.275 18.623 1.00 1.00 H new ATOM 0 H2 ASP A 1 12.106 -2.921 18.747 1.00 1.00 H new ATOM 0 H3 ASP A 1 12.675 -2.294 17.275 1.00 1.00 H new ATOM 0 HA ASP A 1 10.101 -1.409 18.538 1.00 1.00 H new ATOM 0 HB2 ASP A 1 11.628 -1.060 15.898 1.00 1.00 H new ATOM 0 HB3 ASP A 1 9.921 -0.686 16.025 1.00 1.00 H new ATOM 14 N PHE A 2 10.768 -3.960 16.643 1.00 1.00 N ATOM 15 CA PHE A 2 10.159 -5.217 16.124 1.00 1.00 C ATOM 16 C PHE A 2 9.182 -5.788 17.151 1.00 1.00 C ATOM 17 O PHE A 2 8.049 -6.100 16.841 1.00 1.00 O ATOM 18 CB PHE A 2 11.337 -6.168 15.919 1.00 1.00 C ATOM 19 CG PHE A 2 10.846 -7.461 15.313 1.00 1.00 C ATOM 20 CD1 PHE A 2 10.328 -8.467 16.138 1.00 1.00 C ATOM 21 CD2 PHE A 2 10.909 -7.654 13.929 1.00 1.00 C ATOM 22 CE1 PHE A 2 9.875 -9.668 15.577 1.00 1.00 C ATOM 23 CE2 PHE A 2 10.456 -8.853 13.367 1.00 1.00 C ATOM 24 CZ PHE A 2 9.938 -9.860 14.191 1.00 1.00 C ATOM 0 H PHE A 2 11.779 -3.889 16.531 1.00 1.00 H new ATOM 0 HA PHE A 2 9.598 -5.059 15.203 1.00 1.00 H new ATOM 0 HB2 PHE A 2 12.079 -5.708 15.267 1.00 1.00 H new ATOM 0 HB3 PHE A 2 11.828 -6.365 16.872 1.00 1.00 H new ATOM 0 HD1 PHE A 2 10.278 -8.317 17.206 1.00 1.00 H new ATOM 0 HD2 PHE A 2 11.308 -6.877 13.294 1.00 1.00 H new ATOM 0 HE1 PHE A 2 9.477 -10.445 16.213 1.00 1.00 H new ATOM 0 HE2 PHE A 2 10.506 -9.002 12.298 1.00 1.00 H new ATOM 0 HZ PHE A 2 9.587 -10.785 13.758 1.00 1.00 H new ATOM 34 N LEU A 3 9.611 -5.924 18.375 1.00 1.00 N ATOM 35 CA LEU A 3 8.708 -6.470 19.424 1.00 1.00 C ATOM 36 C LEU A 3 7.461 -5.593 19.545 1.00 1.00 C ATOM 37 O LEU A 3 6.394 -6.055 19.896 1.00 1.00 O ATOM 38 CB LEU A 3 9.528 -6.425 20.712 1.00 1.00 C ATOM 39 CG LEU A 3 10.092 -7.815 21.007 1.00 1.00 C ATOM 40 CD1 LEU A 3 8.954 -8.753 21.413 1.00 1.00 C ATOM 41 CD2 LEU A 3 10.781 -8.363 19.755 1.00 1.00 C ATOM 0 H LEU A 3 10.549 -5.680 18.693 1.00 1.00 H new ATOM 0 HA LEU A 3 8.366 -7.480 19.198 1.00 1.00 H new ATOM 0 HB2 LEU A 3 10.340 -5.705 20.613 1.00 1.00 H new ATOM 0 HB3 LEU A 3 8.904 -6.091 21.541 1.00 1.00 H new ATOM 0 HG LEU A 3 10.815 -7.747 21.820 1.00 1.00 H new ATOM 0 HD11 LEU A 3 9.357 -9.744 21.623 1.00 1.00 H new ATOM 0 HD12 LEU A 3 8.463 -8.364 22.305 1.00 1.00 H new ATOM 0 HD13 LEU A 3 8.231 -8.820 20.601 1.00 1.00 H new ATOM 0 HD21 LEU A 3 11.183 -9.354 19.965 1.00 1.00 H new ATOM 0 HD22 LEU A 3 10.058 -8.430 18.942 1.00 1.00 H new ATOM 0 HD23 LEU A 3 11.593 -7.696 19.465 1.00 1.00 H new ATOM 53 N ASN A 4 7.586 -4.327 19.247 1.00 1.00 N ATOM 54 CA ASN A 4 6.407 -3.422 19.336 1.00 1.00 C ATOM 55 C ASN A 4 5.400 -3.782 18.244 1.00 1.00 C ATOM 56 O ASN A 4 4.203 -3.746 18.452 1.00 1.00 O ATOM 57 CB ASN A 4 6.963 -2.016 19.112 1.00 1.00 C ATOM 58 CG ASN A 4 6.500 -1.098 20.245 1.00 1.00 C ATOM 59 OD1 ASN A 4 5.598 -0.302 20.070 1.00 1.00 O ATOM 60 ND2 ASN A 4 7.083 -1.177 21.410 1.00 1.00 N ATOM 0 H ASN A 4 8.453 -3.882 18.946 1.00 1.00 H new ATOM 0 HA ASN A 4 5.891 -3.502 20.293 1.00 1.00 H new ATOM 0 HB2 ASN A 4 8.052 -2.046 19.076 1.00 1.00 H new ATOM 0 HB3 ASN A 4 6.622 -1.627 18.152 1.00 1.00 H new ATOM 0 HD21 ASN A 4 6.782 -0.571 22.173 1.00 1.00 H new ATOM 0 HD22 ASN A 4 7.840 -1.845 21.557 1.00 1.00 H new ATOM 67 N SER A 5 5.876 -4.140 17.082 1.00 1.00 N ATOM 68 CA SER A 5 4.943 -4.512 15.982 1.00 1.00 C ATOM 69 C SER A 5 4.254 -5.834 16.317 1.00 1.00 C ATOM 70 O SER A 5 3.050 -5.962 16.210 1.00 1.00 O ATOM 71 CB SER A 5 5.827 -4.660 14.743 1.00 1.00 C ATOM 72 OG SER A 5 5.024 -5.054 13.637 1.00 1.00 O ATOM 0 H SER A 5 6.868 -4.191 16.848 1.00 1.00 H new ATOM 0 HA SER A 5 4.159 -3.771 15.829 1.00 1.00 H new ATOM 0 HB2 SER A 5 6.329 -3.717 14.525 1.00 1.00 H new ATOM 0 HB3 SER A 5 6.606 -5.401 14.924 1.00 1.00 H new ATOM 0 HG SER A 5 5.587 -5.148 12.841 1.00 1.00 H new ATOM 78 N ALA A 6 5.004 -6.817 16.734 1.00 1.00 N ATOM 79 CA ALA A 6 4.382 -8.123 17.089 1.00 1.00 C ATOM 80 C ALA A 6 3.288 -7.897 18.131 1.00 1.00 C ATOM 81 O ALA A 6 2.305 -8.610 18.185 1.00 1.00 O ATOM 82 CB ALA A 6 5.519 -8.960 17.675 1.00 1.00 C ATOM 0 H ALA A 6 6.017 -6.772 16.844 1.00 1.00 H new ATOM 0 HA ALA A 6 3.921 -8.617 16.233 1.00 1.00 H new ATOM 0 HB1 ALA A 6 5.139 -9.940 17.962 1.00 1.00 H new ATOM 0 HB2 ALA A 6 6.305 -9.080 16.929 1.00 1.00 H new ATOM 0 HB3 ALA A 6 5.926 -8.458 18.553 1.00 1.00 H new ATOM 88 N MET A 7 3.452 -6.900 18.956 1.00 1.00 N ATOM 89 CA MET A 7 2.427 -6.606 19.996 1.00 1.00 C ATOM 90 C MET A 7 1.221 -5.917 19.356 1.00 1.00 C ATOM 91 O MET A 7 0.086 -6.265 19.614 1.00 1.00 O ATOM 92 CB MET A 7 3.121 -5.664 20.978 1.00 1.00 C ATOM 93 CG MET A 7 3.013 -6.231 22.393 1.00 1.00 C ATOM 94 SD MET A 7 1.660 -5.409 23.272 1.00 1.00 S ATOM 95 CE MET A 7 0.299 -6.210 22.389 1.00 1.00 C ATOM 0 H MET A 7 4.257 -6.273 18.954 1.00 1.00 H new ATOM 0 HA MET A 7 2.060 -7.507 20.487 1.00 1.00 H new ATOM 0 HB2 MET A 7 4.169 -5.542 20.703 1.00 1.00 H new ATOM 0 HB3 MET A 7 2.663 -4.676 20.935 1.00 1.00 H new ATOM 0 HG2 MET A 7 2.835 -7.306 22.353 1.00 1.00 H new ATOM 0 HG3 MET A 7 3.951 -6.083 22.928 1.00 1.00 H new ATOM 0 HE1 MET A 7 -0.552 -6.325 23.060 1.00 1.00 H new ATOM 0 HE2 MET A 7 0.009 -5.597 21.535 1.00 1.00 H new ATOM 0 HE3 MET A 7 0.620 -7.191 22.039 1.00 1.00 H new ATOM 105 N SER A 8 1.463 -4.943 18.520 1.00 1.00 N ATOM 106 CA SER A 8 0.333 -4.231 17.857 1.00 1.00 C ATOM 107 C SER A 8 -0.731 -5.239 17.417 1.00 1.00 C ATOM 108 O SER A 8 -1.893 -5.113 17.747 1.00 1.00 O ATOM 109 CB SER A 8 0.956 -3.546 16.641 1.00 1.00 C ATOM 110 OG SER A 8 0.707 -4.332 15.482 1.00 1.00 O ATOM 0 H SER A 8 2.394 -4.610 18.268 1.00 1.00 H new ATOM 0 HA SER A 8 -0.155 -3.517 18.520 1.00 1.00 H new ATOM 0 HB2 SER A 8 0.535 -2.548 16.516 1.00 1.00 H new ATOM 0 HB3 SER A 8 2.029 -3.423 16.788 1.00 1.00 H new ATOM 0 HG SER A 8 1.433 -4.980 15.364 1.00 1.00 H new ATOM 116 N SER A 9 -0.339 -6.243 16.682 1.00 1.00 N ATOM 117 CA SER A 9 -1.330 -7.261 16.234 1.00 1.00 C ATOM 118 C SER A 9 -2.149 -7.741 17.433 1.00 1.00 C ATOM 119 O SER A 9 -3.302 -8.103 17.307 1.00 1.00 O ATOM 120 CB SER A 9 -0.493 -8.403 15.658 1.00 1.00 C ATOM 121 OG SER A 9 -1.078 -8.842 14.439 1.00 1.00 O ATOM 0 H SER A 9 0.620 -6.402 16.374 1.00 1.00 H new ATOM 0 HA SER A 9 -2.033 -6.869 15.499 1.00 1.00 H new ATOM 0 HB2 SER A 9 0.530 -8.069 15.485 1.00 1.00 H new ATOM 0 HB3 SER A 9 -0.443 -9.228 16.369 1.00 1.00 H new ATOM 0 HG SER A 9 -0.544 -9.573 14.065 1.00 1.00 H new ATOM 127 N LEU A 10 -1.559 -7.738 18.596 1.00 1.00 N ATOM 128 CA LEU A 10 -2.295 -8.183 19.811 1.00 1.00 C ATOM 129 C LEU A 10 -3.139 -7.031 20.360 1.00 1.00 C ATOM 130 O LEU A 10 -4.343 -7.131 20.474 1.00 1.00 O ATOM 131 CB LEU A 10 -1.207 -8.577 20.811 1.00 1.00 C ATOM 132 CG LEU A 10 -1.363 -10.050 21.179 1.00 1.00 C ATOM 133 CD1 LEU A 10 -0.324 -10.426 22.237 1.00 1.00 C ATOM 134 CD2 LEU A 10 -2.768 -10.291 21.736 1.00 1.00 C ATOM 0 H LEU A 10 -0.595 -7.445 18.757 1.00 1.00 H new ATOM 0 HA LEU A 10 -2.976 -9.009 19.607 1.00 1.00 H new ATOM 0 HB2 LEU A 10 -0.221 -8.401 20.380 1.00 1.00 H new ATOM 0 HB3 LEU A 10 -1.279 -7.958 21.705 1.00 1.00 H new ATOM 0 HG LEU A 10 -1.214 -10.663 20.290 1.00 1.00 H new ATOM 0 HD11 LEU A 10 -0.436 -11.478 22.499 1.00 1.00 H new ATOM 0 HD12 LEU A 10 0.677 -10.255 21.841 1.00 1.00 H new ATOM 0 HD13 LEU A 10 -0.472 -9.813 23.126 1.00 1.00 H new ATOM 0 HD21 LEU A 10 -2.880 -11.343 21.999 1.00 1.00 H new ATOM 0 HD22 LEU A 10 -2.918 -9.677 22.624 1.00 1.00 H new ATOM 0 HD23 LEU A 10 -3.509 -10.025 20.982 1.00 1.00 H new ATOM 146 N TYR A 11 -2.515 -5.934 20.696 1.00 1.00 N ATOM 147 CA TYR A 11 -3.286 -4.775 21.231 1.00 1.00 C ATOM 148 C TYR A 11 -4.464 -4.465 20.308 1.00 1.00 C ATOM 149 O TYR A 11 -5.497 -3.992 20.737 1.00 1.00 O ATOM 150 CB TYR A 11 -2.295 -3.611 21.247 1.00 1.00 C ATOM 151 CG TYR A 11 -2.414 -2.869 22.557 1.00 1.00 C ATOM 152 CD1 TYR A 11 -3.633 -2.289 22.925 1.00 1.00 C ATOM 153 CD2 TYR A 11 -1.304 -2.763 23.401 1.00 1.00 C ATOM 154 CE1 TYR A 11 -3.742 -1.601 24.141 1.00 1.00 C ATOM 155 CE2 TYR A 11 -1.412 -2.076 24.617 1.00 1.00 C ATOM 156 CZ TYR A 11 -2.630 -1.494 24.986 1.00 1.00 C ATOM 157 OH TYR A 11 -2.736 -0.817 26.183 1.00 1.00 O ATOM 0 H TYR A 11 -1.508 -5.790 20.623 1.00 1.00 H new ATOM 0 HA TYR A 11 -3.696 -4.970 22.222 1.00 1.00 H new ATOM 0 HB2 TYR A 11 -1.278 -3.983 21.118 1.00 1.00 H new ATOM 0 HB3 TYR A 11 -2.496 -2.936 20.415 1.00 1.00 H new ATOM 0 HD1 TYR A 11 -4.489 -2.371 22.272 1.00 1.00 H new ATOM 0 HD2 TYR A 11 -0.364 -3.211 23.115 1.00 1.00 H new ATOM 0 HE1 TYR A 11 -4.683 -1.154 24.426 1.00 1.00 H new ATOM 0 HE2 TYR A 11 -0.555 -1.995 25.270 1.00 1.00 H new ATOM 0 HH TYR A 11 -1.874 -0.838 26.648 1.00 1.00 H new ATOM 167 N SER A 12 -4.314 -4.730 19.040 1.00 1.00 N ATOM 168 CA SER A 12 -5.419 -4.456 18.083 1.00 1.00 C ATOM 169 C SER A 12 -6.201 -5.742 17.802 1.00 1.00 C ATOM 170 O SER A 12 -7.103 -5.766 16.988 1.00 1.00 O ATOM 171 CB SER A 12 -4.730 -3.958 16.813 1.00 1.00 C ATOM 172 OG SER A 12 -5.713 -3.629 15.842 1.00 1.00 O ATOM 0 H SER A 12 -3.470 -5.126 18.625 1.00 1.00 H new ATOM 0 HA SER A 12 -6.132 -3.728 18.470 1.00 1.00 H new ATOM 0 HB2 SER A 12 -4.117 -3.085 17.037 1.00 1.00 H new ATOM 0 HB3 SER A 12 -4.061 -4.726 16.424 1.00 1.00 H new ATOM 0 HG SER A 12 -6.488 -4.220 15.947 1.00 1.00 H new ATOM 178 N GLY A 13 -5.858 -6.813 18.465 1.00 1.00 N ATOM 179 CA GLY A 13 -6.577 -8.093 18.233 1.00 1.00 C ATOM 180 C GLY A 13 -7.413 -8.451 19.465 1.00 1.00 C ATOM 181 O GLY A 13 -8.475 -9.031 19.355 1.00 1.00 O ATOM 0 H GLY A 13 -5.110 -6.854 19.157 1.00 1.00 H new ATOM 0 HA2 GLY A 13 -7.221 -8.005 17.358 1.00 1.00 H new ATOM 0 HA3 GLY A 13 -5.862 -8.889 18.024 1.00 1.00 H new ATOM 185 N TRP A 14 -6.945 -8.116 20.637 1.00 1.00 N ATOM 186 CA TRP A 14 -7.723 -8.449 21.864 1.00 1.00 C ATOM 187 C TRP A 14 -8.848 -7.435 22.074 1.00 1.00 C ATOM 188 O TRP A 14 -9.893 -7.756 22.605 1.00 1.00 O ATOM 189 CB TRP A 14 -6.714 -8.401 23.015 1.00 1.00 C ATOM 190 CG TRP A 14 -6.441 -6.988 23.430 1.00 1.00 C ATOM 191 CD1 TRP A 14 -5.324 -6.294 23.118 1.00 1.00 C ATOM 192 CD2 TRP A 14 -7.261 -6.095 24.243 1.00 1.00 C ATOM 193 NE1 TRP A 14 -5.404 -5.035 23.684 1.00 1.00 N ATOM 194 CE2 TRP A 14 -6.579 -4.863 24.386 1.00 1.00 C ATOM 195 CE3 TRP A 14 -8.518 -6.232 24.862 1.00 1.00 C ATOM 196 CZ2 TRP A 14 -7.121 -3.805 25.119 1.00 1.00 C ATOM 197 CZ3 TRP A 14 -9.068 -5.169 25.598 1.00 1.00 C ATOM 198 CH2 TRP A 14 -8.370 -3.959 25.727 1.00 1.00 C ATOM 0 H TRP A 14 -6.063 -7.629 20.797 1.00 1.00 H new ATOM 0 HA TRP A 14 -8.198 -9.428 21.794 1.00 1.00 H new ATOM 0 HB2 TRP A 14 -7.099 -8.966 23.864 1.00 1.00 H new ATOM 0 HB3 TRP A 14 -5.784 -8.880 22.709 1.00 1.00 H new ATOM 0 HD1 TRP A 14 -4.502 -6.663 22.523 1.00 1.00 H new ATOM 0 HE1 TRP A 14 -4.682 -4.320 23.593 1.00 1.00 H new ATOM 0 HE3 TRP A 14 -9.063 -7.160 24.771 1.00 1.00 H new ATOM 0 HZ2 TRP A 14 -6.579 -2.876 25.215 1.00 1.00 H new ATOM 0 HZ3 TRP A 14 -10.034 -5.284 26.067 1.00 1.00 H new ATOM 0 HH2 TRP A 14 -8.798 -3.147 26.296 1.00 1.00 H new ATOM 209 N SER A 15 -8.648 -6.218 21.660 1.00 1.00 N ATOM 210 CA SER A 15 -9.710 -5.196 21.833 1.00 1.00 C ATOM 211 C SER A 15 -10.304 -4.817 20.479 1.00 1.00 C ATOM 212 O SER A 15 -11.450 -4.425 20.382 1.00 1.00 O ATOM 213 CB SER A 15 -9.012 -3.996 22.464 1.00 1.00 C ATOM 214 OG SER A 15 -9.944 -2.933 22.608 1.00 1.00 O ATOM 0 H SER A 15 -7.795 -5.888 21.209 1.00 1.00 H new ATOM 0 HA SER A 15 -10.531 -5.559 22.451 1.00 1.00 H new ATOM 0 HB2 SER A 15 -8.601 -4.269 23.436 1.00 1.00 H new ATOM 0 HB3 SER A 15 -8.175 -3.679 21.842 1.00 1.00 H new ATOM 0 HG SER A 15 -9.616 -2.299 23.279 1.00 1.00 H new ATOM 220 N SER A 16 -9.531 -4.920 19.430 1.00 1.00 N ATOM 221 CA SER A 16 -10.057 -4.551 18.087 1.00 1.00 C ATOM 222 C SER A 16 -10.834 -3.238 18.193 1.00 1.00 C ATOM 223 O SER A 16 -11.726 -2.965 17.417 1.00 1.00 O ATOM 224 CB SER A 16 -10.986 -5.698 17.694 1.00 1.00 C ATOM 225 OG SER A 16 -10.747 -6.052 16.339 1.00 1.00 O ATOM 0 H SER A 16 -8.563 -5.242 19.446 1.00 1.00 H new ATOM 0 HA SER A 16 -9.268 -4.406 17.349 1.00 1.00 H new ATOM 0 HB2 SER A 16 -10.816 -6.558 18.342 1.00 1.00 H new ATOM 0 HB3 SER A 16 -12.026 -5.400 17.826 1.00 1.00 H new ATOM 0 HG SER A 16 -11.340 -6.789 16.084 1.00 1.00 H new ATOM 231 N PHE A 17 -10.499 -2.428 19.162 1.00 1.00 N ATOM 232 CA PHE A 17 -11.216 -1.136 19.336 1.00 1.00 C ATOM 233 C PHE A 17 -10.215 0.004 19.532 1.00 1.00 C ATOM 234 O PHE A 17 -10.356 1.071 18.966 1.00 1.00 O ATOM 235 CB PHE A 17 -12.064 -1.324 20.594 1.00 1.00 C ATOM 236 CG PHE A 17 -12.960 -0.124 20.783 1.00 1.00 C ATOM 237 CD1 PHE A 17 -13.948 0.168 19.836 1.00 1.00 C ATOM 238 CD2 PHE A 17 -12.802 0.699 21.906 1.00 1.00 C ATOM 239 CE1 PHE A 17 -14.779 1.280 20.010 1.00 1.00 C ATOM 240 CE2 PHE A 17 -13.633 1.812 22.080 1.00 1.00 C ATOM 241 CZ PHE A 17 -14.622 2.103 21.133 1.00 1.00 C ATOM 0 H PHE A 17 -9.759 -2.608 19.840 1.00 1.00 H new ATOM 0 HA PHE A 17 -11.822 -0.880 18.467 1.00 1.00 H new ATOM 0 HB2 PHE A 17 -12.665 -2.229 20.508 1.00 1.00 H new ATOM 0 HB3 PHE A 17 -11.420 -1.450 21.464 1.00 1.00 H new ATOM 0 HD1 PHE A 17 -14.069 -0.466 18.970 1.00 1.00 H new ATOM 0 HD2 PHE A 17 -12.039 0.475 22.637 1.00 1.00 H new ATOM 0 HE1 PHE A 17 -15.542 1.504 19.279 1.00 1.00 H new ATOM 0 HE2 PHE A 17 -13.511 2.447 22.945 1.00 1.00 H new ATOM 0 HZ PHE A 17 -15.264 2.961 21.268 1.00 1.00 H new ATOM 251 N THR A 18 -9.209 -0.216 20.332 1.00 1.00 N ATOM 252 CA THR A 18 -8.193 0.852 20.573 1.00 1.00 C ATOM 253 C THR A 18 -7.865 1.581 19.268 1.00 1.00 C ATOM 254 O THR A 18 -7.620 2.771 19.256 1.00 1.00 O ATOM 255 CB THR A 18 -6.963 0.112 21.099 1.00 1.00 C ATOM 256 OG1 THR A 18 -6.427 -0.705 20.068 1.00 1.00 O ATOM 257 CG2 THR A 18 -7.360 -0.762 22.291 1.00 1.00 C ATOM 0 H THR A 18 -9.045 -1.090 20.831 1.00 1.00 H new ATOM 0 HA THR A 18 -8.547 1.608 21.274 1.00 1.00 H new ATOM 0 HB THR A 18 -6.213 0.836 21.417 1.00 1.00 H new ATOM 0 HG1 THR A 18 -5.637 -1.179 20.403 1.00 1.00 H new ATOM 0 HG21 THR A 18 -6.482 -1.289 22.664 1.00 1.00 H new ATOM 0 HG22 THR A 18 -7.770 -0.134 23.082 1.00 1.00 H new ATOM 0 HG23 THR A 18 -8.111 -1.487 21.977 1.00 1.00 H new ATOM 265 N THR A 19 -7.860 0.879 18.167 1.00 1.00 N ATOM 266 CA THR A 19 -7.549 1.538 16.866 1.00 1.00 C ATOM 267 C THR A 19 -8.398 2.799 16.700 1.00 1.00 C ATOM 268 O THR A 19 -7.975 3.772 16.108 1.00 1.00 O ATOM 269 CB THR A 19 -7.909 0.504 15.799 1.00 1.00 C ATOM 270 OG1 THR A 19 -7.430 0.944 14.536 1.00 1.00 O ATOM 271 CG2 THR A 19 -9.429 0.336 15.741 1.00 1.00 C ATOM 0 H THR A 19 -8.057 -0.120 18.112 1.00 1.00 H new ATOM 0 HA THR A 19 -6.505 1.845 16.797 1.00 1.00 H new ATOM 0 HB THR A 19 -7.450 -0.452 16.049 1.00 1.00 H new ATOM 0 HG1 THR A 19 -7.658 0.282 13.851 1.00 1.00 H new ATOM 0 HG21 THR A 19 -9.685 -0.401 14.980 1.00 1.00 H new ATOM 0 HG22 THR A 19 -9.795 -0.001 16.711 1.00 1.00 H new ATOM 0 HG23 THR A 19 -9.891 1.291 15.491 1.00 1.00 H new ATOM 279 N GLY A 20 -9.593 2.788 17.219 1.00 1.00 N ATOM 280 CA GLY A 20 -10.472 3.981 17.096 1.00 1.00 C ATOM 281 C GLY A 20 -9.928 5.108 17.976 1.00 1.00 C ATOM 282 O GLY A 20 -9.973 6.268 17.614 1.00 1.00 O ATOM 0 H GLY A 20 -9.999 2.001 17.725 1.00 1.00 H new ATOM 0 HA2 GLY A 20 -10.518 4.307 16.057 1.00 1.00 H new ATOM 0 HA3 GLY A 20 -11.489 3.729 17.396 1.00 1.00 H new ATOM 286 N ALA A 21 -9.413 4.775 19.128 1.00 1.00 N ATOM 287 CA ALA A 21 -8.865 5.826 20.032 1.00 1.00 C ATOM 288 C ALA A 21 -7.459 6.232 19.582 1.00 1.00 C ATOM 289 O ALA A 21 -7.124 7.399 19.535 1.00 1.00 O ATOM 290 CB ALA A 21 -8.820 5.173 21.412 1.00 1.00 C ATOM 0 H ALA A 21 -9.348 3.821 19.482 1.00 1.00 H new ATOM 0 HA ALA A 21 -9.471 6.732 20.029 1.00 1.00 H new ATOM 0 HB1 ALA A 21 -8.426 5.884 22.138 1.00 1.00 H new ATOM 0 HB2 ALA A 21 -9.826 4.873 21.706 1.00 1.00 H new ATOM 0 HB3 ALA A 21 -8.175 4.295 21.378 1.00 1.00 H new ATOM 296 N SER A 22 -6.632 5.277 19.253 1.00 1.00 N ATOM 297 CA SER A 22 -5.249 5.610 18.809 1.00 1.00 C ATOM 298 C SER A 22 -5.288 6.357 17.473 1.00 1.00 C ATOM 299 O SER A 22 -4.441 7.178 17.184 1.00 1.00 O ATOM 300 CB SER A 22 -4.549 4.261 18.649 1.00 1.00 C ATOM 301 OG SER A 22 -4.538 3.585 19.901 1.00 1.00 O ATOM 0 H SER A 22 -6.854 4.282 19.273 1.00 1.00 H new ATOM 0 HA SER A 22 -4.732 6.256 19.518 1.00 1.00 H new ATOM 0 HB2 SER A 22 -5.064 3.658 17.902 1.00 1.00 H new ATOM 0 HB3 SER A 22 -3.529 4.408 18.293 1.00 1.00 H new ATOM 0 HG SER A 22 -5.408 3.158 20.050 1.00 1.00 H new ATOM 307 N LYS A 23 -6.267 6.079 16.658 1.00 1.00 N ATOM 308 CA LYS A 23 -6.362 6.773 15.342 1.00 1.00 C ATOM 309 C LYS A 23 -7.045 8.132 15.507 1.00 1.00 C ATOM 310 O LYS A 23 -8.226 8.146 15.813 1.00 1.00 O ATOM 311 CB LYS A 23 -7.209 5.849 14.467 1.00 1.00 C ATOM 312 CG LYS A 23 -7.325 6.442 13.061 1.00 1.00 C ATOM 313 CD LYS A 23 -8.652 6.011 12.433 1.00 1.00 C ATOM 314 CE LYS A 23 -9.696 7.112 12.637 1.00 1.00 C ATOM 315 NZ LYS A 23 -10.989 6.491 12.236 1.00 1.00 N ATOM 316 OXT LYS A 23 -6.376 9.135 15.324 1.00 1.00 O ATOM 0 H LYS A 23 -7.006 5.401 16.846 1.00 1.00 H new ATOM 0 HA LYS A 23 -5.382 6.963 14.904 1.00 1.00 H new ATOM 0 HB2 LYS A 23 -6.755 4.859 14.419 1.00 1.00 H new ATOM 0 HB3 LYS A 23 -8.200 5.725 14.904 1.00 1.00 H new ATOM 0 HG2 LYS A 23 -7.269 7.530 13.108 1.00 1.00 H new ATOM 0 HG3 LYS A 23 -6.492 6.106 12.443 1.00 1.00 H new ATOM 0 HD2 LYS A 23 -8.517 5.816 11.369 1.00 1.00 H new ATOM 0 HD3 LYS A 23 -8.996 5.081 12.886 1.00 1.00 H new ATOM 0 HE2 LYS A 23 -9.722 7.445 13.675 1.00 1.00 H new ATOM 0 HE3 LYS A 23 -9.472 7.987 12.027 1.00 1.00 H new ATOM 0 HZ1 LYS A 23 -11.756 7.184 12.348 1.00 1.00 H new ATOM 0 HZ2 LYS A 23 -10.936 6.190 11.242 1.00 1.00 H new ATOM 0 HZ3 LYS A 23 -11.179 5.665 12.838 1.00 1.00 H new