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 Set 1.1: A 12 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 1 ASP N :NH3+ -178:sc= 0 (180deg=-0.00428) USER MOD Single : A 4 ASN : amide:sc= 0 X(o=0,f=-0.32) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 7 MET CE :methyl 168:sc= -3.7! (180deg=-4.1!) USER MOD Single : A 8 SER OG : rot 78:sc= 0.428 USER MOD Single : A 9 SER OG : rot 62:sc= 0.842 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 78:sc= -0.227! USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 11.956 -1.842 18.288 1.00 1.00 N ATOM 2 CA ASP A 1 10.719 -1.449 17.549 1.00 1.00 C ATOM 3 C ASP A 1 9.989 -2.695 17.040 1.00 1.00 C ATOM 4 O ASP A 1 8.784 -2.807 17.148 1.00 1.00 O ATOM 5 CB ASP A 1 11.201 -0.592 16.376 1.00 1.00 C ATOM 6 CG ASP A 1 10.109 0.406 15.986 1.00 1.00 C ATOM 7 OD1 ASP A 1 9.007 -0.034 15.704 1.00 1.00 O ATOM 8 OD2 ASP A 1 10.394 1.592 15.978 1.00 1.00 O ATOM 0 H1 ASP A 1 12.425 -0.990 18.658 1.00 1.00 H new ATOM 0 H2 ASP A 1 11.704 -2.469 19.078 1.00 1.00 H new ATOM 0 H3 ASP A 1 12.602 -2.340 17.643 1.00 1.00 H new ATOM 0 HA ASP A 1 10.019 -0.906 18.184 1.00 1.00 H new ATOM 0 HB2 ASP A 1 12.112 -0.060 16.651 1.00 1.00 H new ATOM 0 HB3 ASP A 1 11.447 -1.228 15.525 1.00 1.00 H new ATOM 14 N PHE A 2 10.710 -3.632 16.488 1.00 1.00 N ATOM 15 CA PHE A 2 10.054 -4.869 15.974 1.00 1.00 C ATOM 16 C PHE A 2 9.081 -5.425 17.016 1.00 1.00 C ATOM 17 O PHE A 2 7.952 -5.755 16.710 1.00 1.00 O ATOM 18 CB PHE A 2 11.201 -5.851 15.732 1.00 1.00 C ATOM 19 CG PHE A 2 10.640 -7.219 15.426 1.00 1.00 C ATOM 20 CD1 PHE A 2 9.766 -7.393 14.347 1.00 1.00 C ATOM 21 CD2 PHE A 2 10.995 -8.314 16.223 1.00 1.00 C ATOM 22 CE1 PHE A 2 9.247 -8.662 14.064 1.00 1.00 C ATOM 23 CE2 PHE A 2 10.476 -9.583 15.941 1.00 1.00 C ATOM 24 CZ PHE A 2 9.601 -9.757 14.861 1.00 1.00 C ATOM 0 H PHE A 2 11.723 -3.595 16.371 1.00 1.00 H new ATOM 0 HA PHE A 2 9.476 -4.685 15.069 1.00 1.00 H new ATOM 0 HB2 PHE A 2 11.819 -5.507 14.903 1.00 1.00 H new ATOM 0 HB3 PHE A 2 11.844 -5.899 16.611 1.00 1.00 H new ATOM 0 HD1 PHE A 2 9.492 -6.548 13.733 1.00 1.00 H new ATOM 0 HD2 PHE A 2 11.670 -8.179 17.056 1.00 1.00 H new ATOM 0 HE1 PHE A 2 8.573 -8.796 13.231 1.00 1.00 H new ATOM 0 HE2 PHE A 2 10.750 -10.428 16.556 1.00 1.00 H new ATOM 0 HZ PHE A 2 9.200 -10.736 14.643 1.00 1.00 H new ATOM 34 N LEU A 3 9.505 -5.527 18.245 1.00 1.00 N ATOM 35 CA LEU A 3 8.597 -6.059 19.301 1.00 1.00 C ATOM 36 C LEU A 3 7.300 -5.251 19.322 1.00 1.00 C ATOM 37 O LEU A 3 6.250 -5.751 19.673 1.00 1.00 O ATOM 38 CB LEU A 3 9.364 -5.881 20.611 1.00 1.00 C ATOM 39 CG LEU A 3 9.893 -7.237 21.082 1.00 1.00 C ATOM 40 CD1 LEU A 3 8.722 -8.116 21.527 1.00 1.00 C ATOM 41 CD2 LEU A 3 10.638 -7.920 19.932 1.00 1.00 C ATOM 0 H LEU A 3 10.438 -5.266 18.564 1.00 1.00 H new ATOM 0 HA LEU A 3 8.324 -7.101 19.132 1.00 1.00 H new ATOM 0 HB2 LEU A 3 10.191 -5.186 20.469 1.00 1.00 H new ATOM 0 HB3 LEU A 3 8.712 -5.449 21.371 1.00 1.00 H new ATOM 0 HG LEU A 3 10.574 -7.091 21.920 1.00 1.00 H new ATOM 0 HD11 LEU A 3 9.099 -9.082 21.863 1.00 1.00 H new ATOM 0 HD12 LEU A 3 8.192 -7.629 22.346 1.00 1.00 H new ATOM 0 HD13 LEU A 3 8.039 -8.264 20.690 1.00 1.00 H new ATOM 0 HD21 LEU A 3 11.016 -8.886 20.266 1.00 1.00 H new ATOM 0 HD22 LEU A 3 9.957 -8.067 19.094 1.00 1.00 H new ATOM 0 HD23 LEU A 3 11.473 -7.294 19.616 1.00 1.00 H new ATOM 53 N ASN A 4 7.365 -4.004 18.945 1.00 1.00 N ATOM 54 CA ASN A 4 6.137 -3.163 18.937 1.00 1.00 C ATOM 55 C ASN A 4 5.124 -3.732 17.942 1.00 1.00 C ATOM 56 O ASN A 4 3.931 -3.704 18.170 1.00 1.00 O ATOM 57 CB ASN A 4 6.605 -1.778 18.495 1.00 1.00 C ATOM 58 CG ASN A 4 5.817 -0.707 19.251 1.00 1.00 C ATOM 59 OD1 ASN A 4 4.629 -0.847 19.461 1.00 1.00 O ATOM 60 ND2 ASN A 4 6.433 0.363 19.672 1.00 1.00 N ATOM 0 H ASN A 4 8.217 -3.531 18.642 1.00 1.00 H new ATOM 0 HA ASN A 4 5.648 -3.132 19.911 1.00 1.00 H new ATOM 0 HB2 ASN A 4 7.672 -1.664 18.689 1.00 1.00 H new ATOM 0 HB3 ASN A 4 6.462 -1.660 17.421 1.00 1.00 H new ATOM 0 HD21 ASN A 4 5.917 1.083 20.178 1.00 1.00 H new ATOM 0 HD22 ASN A 4 7.431 0.480 19.495 1.00 1.00 H new ATOM 67 N SER A 5 5.592 -4.256 16.841 1.00 1.00 N ATOM 68 CA SER A 5 4.652 -4.831 15.838 1.00 1.00 C ATOM 69 C SER A 5 3.993 -6.089 16.405 1.00 1.00 C ATOM 70 O SER A 5 2.784 -6.201 16.449 1.00 1.00 O ATOM 71 CB SER A 5 5.519 -5.175 14.627 1.00 1.00 C ATOM 72 OG SER A 5 4.694 -5.278 13.473 1.00 1.00 O ATOM 0 H SER A 5 6.580 -4.310 16.594 1.00 1.00 H new ATOM 0 HA SER A 5 3.851 -4.140 15.575 1.00 1.00 H new ATOM 0 HB2 SER A 5 6.278 -4.407 14.478 1.00 1.00 H new ATOM 0 HB3 SER A 5 6.045 -6.114 14.797 1.00 1.00 H new ATOM 0 HG SER A 5 5.247 -5.497 12.694 1.00 1.00 H new ATOM 78 N ALA A 6 4.776 -7.035 16.849 1.00 1.00 N ATOM 79 CA ALA A 6 4.179 -8.273 17.421 1.00 1.00 C ATOM 80 C ALA A 6 3.176 -7.894 18.510 1.00 1.00 C ATOM 81 O ALA A 6 2.259 -8.633 18.814 1.00 1.00 O ATOM 82 CB ALA A 6 5.356 -9.046 18.017 1.00 1.00 C ATOM 0 H ALA A 6 5.795 -7.004 16.840 1.00 1.00 H new ATOM 0 HA ALA A 6 3.647 -8.867 16.678 1.00 1.00 H new ATOM 0 HB1 ALA A 6 4.995 -9.974 18.459 1.00 1.00 H new ATOM 0 HB2 ALA A 6 6.076 -9.274 17.232 1.00 1.00 H new ATOM 0 HB3 ALA A 6 5.837 -8.441 18.786 1.00 1.00 H new ATOM 88 N MET A 7 3.343 -6.740 19.096 1.00 1.00 N ATOM 89 CA MET A 7 2.403 -6.297 20.164 1.00 1.00 C ATOM 90 C MET A 7 1.115 -5.755 19.540 1.00 1.00 C ATOM 91 O MET A 7 0.025 -6.080 19.965 1.00 1.00 O ATOM 92 CB MET A 7 3.143 -5.186 20.909 1.00 1.00 C ATOM 93 CG MET A 7 3.467 -5.650 22.329 1.00 1.00 C ATOM 94 SD MET A 7 2.602 -4.597 23.520 1.00 1.00 S ATOM 95 CE MET A 7 0.919 -5.065 23.053 1.00 1.00 C ATOM 0 H MET A 7 4.093 -6.083 18.880 1.00 1.00 H new ATOM 0 HA MET A 7 2.118 -7.113 20.828 1.00 1.00 H new ATOM 0 HB2 MET A 7 4.061 -4.929 20.381 1.00 1.00 H new ATOM 0 HB3 MET A 7 2.531 -4.285 20.941 1.00 1.00 H new ATOM 0 HG2 MET A 7 3.166 -6.689 22.461 1.00 1.00 H new ATOM 0 HG3 MET A 7 4.542 -5.605 22.501 1.00 1.00 H new ATOM 0 HE1 MET A 7 0.218 -4.696 23.801 1.00 1.00 H new ATOM 0 HE2 MET A 7 0.677 -4.631 22.083 1.00 1.00 H new ATOM 0 HE3 MET A 7 0.847 -6.151 22.993 1.00 1.00 H new ATOM 105 N SER A 8 1.232 -4.933 18.532 1.00 1.00 N ATOM 106 CA SER A 8 0.010 -4.376 17.885 1.00 1.00 C ATOM 107 C SER A 8 -0.881 -5.518 17.390 1.00 1.00 C ATOM 108 O SER A 8 -2.092 -5.432 17.419 1.00 1.00 O ATOM 109 CB SER A 8 0.523 -3.547 16.709 1.00 1.00 C ATOM 110 OG SER A 8 1.462 -2.591 17.183 1.00 1.00 O ATOM 0 H SER A 8 2.117 -4.624 18.130 1.00 1.00 H new ATOM 0 HA SER A 8 -0.587 -3.775 18.571 1.00 1.00 H new ATOM 0 HB2 SER A 8 0.990 -4.196 15.968 1.00 1.00 H new ATOM 0 HB3 SER A 8 -0.308 -3.044 16.214 1.00 1.00 H new ATOM 0 HG SER A 8 2.321 -3.031 17.350 1.00 1.00 H new ATOM 116 N SER A 9 -0.287 -6.589 16.941 1.00 1.00 N ATOM 117 CA SER A 9 -1.096 -7.740 16.450 1.00 1.00 C ATOM 118 C SER A 9 -1.812 -8.414 17.622 1.00 1.00 C ATOM 119 O SER A 9 -2.734 -9.185 17.440 1.00 1.00 O ATOM 120 CB SER A 9 -0.083 -8.694 15.817 1.00 1.00 C ATOM 121 OG SER A 9 1.198 -8.463 16.387 1.00 1.00 O ATOM 0 H SER A 9 0.724 -6.717 16.893 1.00 1.00 H new ATOM 0 HA SER A 9 -1.865 -7.435 15.740 1.00 1.00 H new ATOM 0 HB2 SER A 9 -0.387 -9.728 15.983 1.00 1.00 H new ATOM 0 HB3 SER A 9 -0.047 -8.541 14.738 1.00 1.00 H new ATOM 0 HG SER A 9 1.166 -8.647 17.349 1.00 1.00 H new ATOM 127 N LEU A 10 -1.392 -8.132 18.824 1.00 1.00 N ATOM 128 CA LEU A 10 -2.042 -8.757 20.007 1.00 1.00 C ATOM 129 C LEU A 10 -2.989 -7.763 20.686 1.00 1.00 C ATOM 130 O LEU A 10 -4.121 -8.080 20.988 1.00 1.00 O ATOM 131 CB LEU A 10 -0.889 -9.124 20.940 1.00 1.00 C ATOM 132 CG LEU A 10 -0.717 -10.640 20.963 1.00 1.00 C ATOM 133 CD1 LEU A 10 0.490 -11.002 21.828 1.00 1.00 C ATOM 134 CD2 LEU A 10 -1.975 -11.290 21.543 1.00 1.00 C ATOM 0 H LEU A 10 -0.625 -7.494 19.037 1.00 1.00 H new ATOM 0 HA LEU A 10 -2.643 -9.625 19.736 1.00 1.00 H new ATOM 0 HB2 LEU A 10 0.032 -8.648 20.603 1.00 1.00 H new ATOM 0 HB3 LEU A 10 -1.089 -8.755 21.946 1.00 1.00 H new ATOM 0 HG LEU A 10 -0.558 -11.002 19.947 1.00 1.00 H new ATOM 0 HD11 LEU A 10 0.614 -12.085 21.845 1.00 1.00 H new ATOM 0 HD12 LEU A 10 1.386 -10.541 21.413 1.00 1.00 H new ATOM 0 HD13 LEU A 10 0.332 -10.639 22.843 1.00 1.00 H new ATOM 0 HD21 LEU A 10 -1.851 -12.373 21.559 1.00 1.00 H new ATOM 0 HD22 LEU A 10 -2.136 -10.928 22.559 1.00 1.00 H new ATOM 0 HD23 LEU A 10 -2.835 -11.033 20.925 1.00 1.00 H new ATOM 146 N TYR A 11 -2.533 -6.564 20.934 1.00 1.00 N ATOM 147 CA TYR A 11 -3.408 -5.558 21.601 1.00 1.00 C ATOM 148 C TYR A 11 -4.318 -4.873 20.580 1.00 1.00 C ATOM 149 O TYR A 11 -5.475 -4.612 20.843 1.00 1.00 O ATOM 150 CB TYR A 11 -2.446 -4.548 22.221 1.00 1.00 C ATOM 151 CG TYR A 11 -2.283 -4.857 23.689 1.00 1.00 C ATOM 152 CD1 TYR A 11 -1.844 -6.123 24.089 1.00 1.00 C ATOM 153 CD2 TYR A 11 -2.575 -3.879 24.647 1.00 1.00 C ATOM 154 CE1 TYR A 11 -1.694 -6.414 25.449 1.00 1.00 C ATOM 155 CE2 TYR A 11 -2.425 -4.170 26.008 1.00 1.00 C ATOM 156 CZ TYR A 11 -1.985 -5.437 26.410 1.00 1.00 C ATOM 157 OH TYR A 11 -1.836 -5.723 27.752 1.00 1.00 O ATOM 0 H TYR A 11 -1.594 -6.239 20.704 1.00 1.00 H new ATOM 0 HA TYR A 11 -4.061 -6.014 22.345 1.00 1.00 H new ATOM 0 HB2 TYR A 11 -1.480 -4.592 21.718 1.00 1.00 H new ATOM 0 HB3 TYR A 11 -2.828 -3.536 22.090 1.00 1.00 H new ATOM 0 HD1 TYR A 11 -1.621 -6.876 23.348 1.00 1.00 H new ATOM 0 HD2 TYR A 11 -2.915 -2.902 24.337 1.00 1.00 H new ATOM 0 HE1 TYR A 11 -1.354 -7.391 25.758 1.00 1.00 H new ATOM 0 HE2 TYR A 11 -2.649 -3.417 26.749 1.00 1.00 H new ATOM 0 HH TYR A 11 -2.079 -4.936 28.283 1.00 1.00 H new ATOM 167 N SER A 12 -3.805 -4.581 19.420 1.00 1.00 N ATOM 168 CA SER A 12 -4.639 -3.912 18.383 1.00 1.00 C ATOM 169 C SER A 12 -5.480 -4.945 17.629 1.00 1.00 C ATOM 170 O SER A 12 -6.045 -4.662 16.592 1.00 1.00 O ATOM 171 CB SER A 12 -3.638 -3.244 17.442 1.00 1.00 C ATOM 172 OG SER A 12 -4.055 -1.909 17.188 1.00 1.00 O ATOM 0 H SER A 12 -2.843 -4.776 19.143 1.00 1.00 H new ATOM 0 HA SER A 12 -5.336 -3.193 18.815 1.00 1.00 H new ATOM 0 HB2 SER A 12 -2.643 -3.249 17.887 1.00 1.00 H new ATOM 0 HB3 SER A 12 -3.571 -3.801 16.507 1.00 1.00 H new ATOM 0 HG SER A 12 -3.415 -1.475 16.586 1.00 1.00 H new ATOM 178 N GLY A 13 -5.564 -6.144 18.139 1.00 1.00 N ATOM 179 CA GLY A 13 -6.363 -7.191 17.451 1.00 1.00 C ATOM 180 C GLY A 13 -7.665 -7.440 18.216 1.00 1.00 C ATOM 181 O GLY A 13 -8.717 -7.596 17.630 1.00 1.00 O ATOM 0 H GLY A 13 -5.112 -6.441 19.004 1.00 1.00 H new ATOM 0 HA2 GLY A 13 -6.585 -6.879 16.430 1.00 1.00 H new ATOM 0 HA3 GLY A 13 -5.788 -8.115 17.384 1.00 1.00 H new ATOM 185 N TRP A 14 -7.604 -7.483 19.520 1.00 1.00 N ATOM 186 CA TRP A 14 -8.842 -7.730 20.312 1.00 1.00 C ATOM 187 C TRP A 14 -9.617 -6.428 20.523 1.00 1.00 C ATOM 188 O TRP A 14 -10.827 -6.394 20.427 1.00 1.00 O ATOM 189 CB TRP A 14 -8.361 -8.300 21.649 1.00 1.00 C ATOM 190 CG TRP A 14 -7.803 -7.211 22.513 1.00 1.00 C ATOM 191 CD1 TRP A 14 -6.486 -6.981 22.721 1.00 1.00 C ATOM 192 CD2 TRP A 14 -8.520 -6.210 23.297 1.00 1.00 C ATOM 193 NE1 TRP A 14 -6.348 -5.906 23.579 1.00 1.00 N ATOM 194 CE2 TRP A 14 -7.572 -5.395 23.962 1.00 1.00 C ATOM 195 CE3 TRP A 14 -9.884 -5.931 23.493 1.00 1.00 C ATOM 196 CZ2 TRP A 14 -7.964 -4.345 24.793 1.00 1.00 C ATOM 197 CZ3 TRP A 14 -10.283 -4.874 24.327 1.00 1.00 C ATOM 198 CH2 TRP A 14 -9.326 -4.083 24.975 1.00 1.00 C ATOM 0 H TRP A 14 -6.753 -7.358 20.069 1.00 1.00 H new ATOM 0 HA TRP A 14 -9.520 -8.415 19.802 1.00 1.00 H new ATOM 0 HB2 TRP A 14 -9.189 -8.790 22.161 1.00 1.00 H new ATOM 0 HB3 TRP A 14 -7.599 -9.060 21.474 1.00 1.00 H new ATOM 0 HD1 TRP A 14 -5.674 -7.546 22.287 1.00 1.00 H new ATOM 0 HE1 TRP A 14 -5.451 -5.535 23.891 1.00 1.00 H new ATOM 0 HE3 TRP A 14 -10.631 -6.534 22.998 1.00 1.00 H new ATOM 0 HZ2 TRP A 14 -7.222 -3.739 25.292 1.00 1.00 H new ATOM 0 HZ3 TRP A 14 -11.334 -4.670 24.470 1.00 1.00 H new ATOM 0 HH2 TRP A 14 -9.639 -3.271 25.615 1.00 1.00 H new ATOM 209 N SER A 15 -8.935 -5.357 20.815 1.00 1.00 N ATOM 210 CA SER A 15 -9.645 -4.068 21.034 1.00 1.00 C ATOM 211 C SER A 15 -9.956 -3.395 19.696 1.00 1.00 C ATOM 212 O SER A 15 -10.943 -2.701 19.557 1.00 1.00 O ATOM 213 CB SER A 15 -8.676 -3.216 21.851 1.00 1.00 C ATOM 214 OG SER A 15 -9.384 -2.571 22.900 1.00 1.00 O ATOM 0 H SER A 15 -7.920 -5.318 20.911 1.00 1.00 H new ATOM 0 HA SER A 15 -10.598 -4.206 21.545 1.00 1.00 H new ATOM 0 HB2 SER A 15 -7.883 -3.841 22.263 1.00 1.00 H new ATOM 0 HB3 SER A 15 -8.198 -2.475 21.211 1.00 1.00 H new ATOM 0 HG SER A 15 -9.548 -3.210 23.625 1.00 1.00 H new ATOM 220 N SER A 16 -9.118 -3.581 18.711 1.00 1.00 N ATOM 221 CA SER A 16 -9.376 -2.933 17.392 1.00 1.00 C ATOM 222 C SER A 16 -9.610 -1.437 17.599 1.00 1.00 C ATOM 223 O SER A 16 -10.199 -0.766 16.774 1.00 1.00 O ATOM 224 CB SER A 16 -10.638 -3.605 16.860 1.00 1.00 C ATOM 225 OG SER A 16 -10.682 -3.477 15.444 1.00 1.00 O ATOM 0 H SER A 16 -8.272 -4.149 18.761 1.00 1.00 H new ATOM 0 HA SER A 16 -8.542 -3.041 16.699 1.00 1.00 H new ATOM 0 HB2 SER A 16 -10.648 -4.658 17.141 1.00 1.00 H new ATOM 0 HB3 SER A 16 -11.522 -3.148 17.305 1.00 1.00 H new ATOM 0 HG SER A 16 -11.492 -3.910 15.101 1.00 1.00 H new ATOM 231 N PHE A 17 -9.153 -0.916 18.703 1.00 1.00 N ATOM 232 CA PHE A 17 -9.343 0.529 18.990 1.00 1.00 C ATOM 233 C PHE A 17 -8.040 1.135 19.512 1.00 1.00 C ATOM 234 O PHE A 17 -7.654 2.224 19.137 1.00 1.00 O ATOM 235 CB PHE A 17 -10.423 0.570 20.069 1.00 1.00 C ATOM 236 CG PHE A 17 -10.850 1.997 20.310 1.00 1.00 C ATOM 237 CD1 PHE A 17 -10.023 2.861 21.038 1.00 1.00 C ATOM 238 CD2 PHE A 17 -12.073 2.453 19.809 1.00 1.00 C ATOM 239 CE1 PHE A 17 -10.422 4.185 21.263 1.00 1.00 C ATOM 240 CE2 PHE A 17 -12.473 3.775 20.035 1.00 1.00 C ATOM 241 CZ PHE A 17 -11.647 4.642 20.761 1.00 1.00 C ATOM 0 H PHE A 17 -8.652 -1.436 19.424 1.00 1.00 H new ATOM 0 HA PHE A 17 -9.626 1.098 18.105 1.00 1.00 H new ATOM 0 HB2 PHE A 17 -11.280 -0.029 19.761 1.00 1.00 H new ATOM 0 HB3 PHE A 17 -10.044 0.133 20.993 1.00 1.00 H new ATOM 0 HD1 PHE A 17 -9.079 2.507 21.425 1.00 1.00 H new ATOM 0 HD2 PHE A 17 -12.709 1.785 19.247 1.00 1.00 H new ATOM 0 HE1 PHE A 17 -9.785 4.853 21.824 1.00 1.00 H new ATOM 0 HE2 PHE A 17 -13.419 4.126 19.650 1.00 1.00 H new ATOM 0 HZ PHE A 17 -11.955 5.663 20.934 1.00 1.00 H new ATOM 251 N THR A 18 -7.361 0.431 20.378 1.00 1.00 N ATOM 252 CA THR A 18 -6.080 0.954 20.934 1.00 1.00 C ATOM 253 C THR A 18 -5.259 1.631 19.833 1.00 1.00 C ATOM 254 O THR A 18 -4.474 2.522 20.091 1.00 1.00 O ATOM 255 CB THR A 18 -5.352 -0.281 21.466 1.00 1.00 C ATOM 256 OG1 THR A 18 -5.012 -1.131 20.380 1.00 1.00 O ATOM 257 CG2 THR A 18 -6.264 -1.033 22.437 1.00 1.00 C ATOM 0 H THR A 18 -7.640 -0.487 20.725 1.00 1.00 H new ATOM 0 HA THR A 18 -6.240 1.702 21.711 1.00 1.00 H new ATOM 0 HB THR A 18 -4.445 0.027 21.986 1.00 1.00 H new ATOM 0 HG1 THR A 18 -4.544 -1.923 20.718 1.00 1.00 H new ATOM 0 HG21 THR A 18 -5.745 -1.913 22.816 1.00 1.00 H new ATOM 0 HG22 THR A 18 -6.526 -0.380 23.269 1.00 1.00 H new ATOM 0 HG23 THR A 18 -7.171 -1.342 21.918 1.00 1.00 H new ATOM 265 N THR A 19 -5.435 1.220 18.605 1.00 1.00 N ATOM 266 CA THR A 19 -4.664 1.849 17.496 1.00 1.00 C ATOM 267 C THR A 19 -4.788 3.371 17.577 1.00 1.00 C ATOM 268 O THR A 19 -3.861 4.097 17.282 1.00 1.00 O ATOM 269 CB THR A 19 -5.306 1.325 16.211 1.00 1.00 C ATOM 270 OG1 THR A 19 -4.591 1.825 15.089 1.00 1.00 O ATOM 271 CG2 THR A 19 -6.761 1.789 16.139 1.00 1.00 C ATOM 0 H THR A 19 -6.077 0.479 18.324 1.00 1.00 H new ATOM 0 HA THR A 19 -3.602 1.609 17.541 1.00 1.00 H new ATOM 0 HB THR A 19 -5.275 0.235 16.207 1.00 1.00 H new ATOM 0 HG1 THR A 19 -5.000 1.489 14.264 1.00 1.00 H new ATOM 0 HG21 THR A 19 -7.217 1.415 15.223 1.00 1.00 H new ATOM 0 HG22 THR A 19 -7.308 1.405 17.000 1.00 1.00 H new ATOM 0 HG23 THR A 19 -6.796 2.878 16.143 1.00 1.00 H new ATOM 279 N GLY A 20 -5.928 3.856 17.983 1.00 1.00 N ATOM 280 CA GLY A 20 -6.115 5.328 18.092 1.00 1.00 C ATOM 281 C GLY A 20 -4.981 5.917 18.930 1.00 1.00 C ATOM 282 O GLY A 20 -4.404 6.931 18.588 1.00 1.00 O ATOM 0 H GLY A 20 -6.739 3.295 18.244 1.00 1.00 H new ATOM 0 HA2 GLY A 20 -6.123 5.780 17.100 1.00 1.00 H new ATOM 0 HA3 GLY A 20 -7.077 5.551 18.552 1.00 1.00 H new ATOM 286 N ALA A 21 -4.653 5.288 20.025 1.00 1.00 N ATOM 287 CA ALA A 21 -3.553 5.808 20.885 1.00 1.00 C ATOM 288 C ALA A 21 -2.197 5.333 20.354 1.00 1.00 C ATOM 289 O ALA A 21 -1.212 6.040 20.421 1.00 1.00 O ATOM 290 CB ALA A 21 -3.821 5.219 22.270 1.00 1.00 C ATOM 0 H ALA A 21 -5.100 4.435 20.362 1.00 1.00 H new ATOM 0 HA ALA A 21 -3.523 6.897 20.904 1.00 1.00 H new ATOM 0 HB1 ALA A 21 -3.051 5.556 22.964 1.00 1.00 H new ATOM 0 HB2 ALA A 21 -4.798 5.549 22.623 1.00 1.00 H new ATOM 0 HB3 ALA A 21 -3.805 4.131 22.212 1.00 1.00 H new ATOM 296 N SER A 22 -2.141 4.140 19.828 1.00 1.00 N ATOM 297 CA SER A 22 -0.849 3.619 19.294 1.00 1.00 C ATOM 298 C SER A 22 -0.519 4.287 17.956 1.00 1.00 C ATOM 299 O SER A 22 0.613 4.294 17.519 1.00 1.00 O ATOM 300 CB SER A 22 -1.079 2.121 19.101 1.00 1.00 C ATOM 301 OG SER A 22 -1.350 1.521 20.360 1.00 1.00 O ATOM 0 H SER A 22 -2.933 3.503 19.745 1.00 1.00 H new ATOM 0 HA SER A 22 -0.013 3.823 19.964 1.00 1.00 H new ATOM 0 HB2 SER A 22 -1.913 1.954 18.419 1.00 1.00 H new ATOM 0 HB3 SER A 22 -0.200 1.662 18.648 1.00 1.00 H new ATOM 0 HG SER A 22 -1.500 0.560 20.239 1.00 1.00 H new ATOM 307 N LYS A 23 -1.500 4.846 17.304 1.00 1.00 N ATOM 308 CA LYS A 23 -1.242 5.510 15.996 1.00 1.00 C ATOM 309 C LYS A 23 -1.850 6.915 15.982 1.00 1.00 C ATOM 310 O LYS A 23 -1.125 7.850 15.686 1.00 1.00 O ATOM 311 CB LYS A 23 -1.924 4.619 14.958 1.00 1.00 C ATOM 312 CG LYS A 23 -0.942 3.551 14.476 1.00 1.00 C ATOM 313 CD LYS A 23 0.180 4.214 13.676 1.00 1.00 C ATOM 314 CE LYS A 23 -0.048 3.972 12.182 1.00 1.00 C ATOM 315 NZ LYS A 23 0.684 5.073 11.497 1.00 1.00 N ATOM 316 OXT LYS A 23 -3.031 7.030 16.266 1.00 1.00 O ATOM 0 H LYS A 23 -2.469 4.872 17.620 1.00 1.00 H new ATOM 0 HA LYS A 23 -0.177 5.626 15.797 1.00 1.00 H new ATOM 0 HB2 LYS A 23 -2.806 4.148 15.392 1.00 1.00 H new ATOM 0 HB3 LYS A 23 -2.266 5.220 14.116 1.00 1.00 H new ATOM 0 HG2 LYS A 23 -0.527 3.013 15.328 1.00 1.00 H new ATOM 0 HG3 LYS A 23 -1.460 2.818 13.858 1.00 1.00 H new ATOM 0 HD2 LYS A 23 0.205 5.284 13.882 1.00 1.00 H new ATOM 0 HD3 LYS A 23 1.146 3.808 13.978 1.00 1.00 H new ATOM 0 HE2 LYS A 23 0.332 2.997 11.878 1.00 1.00 H new ATOM 0 HE3 LYS A 23 -1.110 3.991 11.937 1.00 1.00 H new ATOM 0 HZ1 LYS A 23 0.574 4.975 10.467 1.00 1.00 H new ATOM 0 HZ2 LYS A 23 0.297 5.989 11.801 1.00 1.00 H new ATOM 0 HZ3 LYS A 23 1.693 5.025 11.744 1.00 1.00 H new