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 15 SER OG : rot 114:sc= -1.22 USER MOD Set 1.2: A 18 THR OG1 : rot 180:sc= 0 USER MOD Set 2.1: A 12 SER OG : rot -51:sc= -0.902 USER MOD Set 2.2: A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 1 ASP N :NH3+ -170:sc= 0 (180deg=-0.098) 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 168:sc= -2.19! (180deg=-2.32!) USER MOD Single : A 8 SER OG : rot 180:sc= 0 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 16 SER OG : 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 11.853 -2.089 17.590 1.00 1.00 N ATOM 2 CA ASP A 1 10.504 -1.838 17.006 1.00 1.00 C ATOM 3 C ASP A 1 9.815 -3.165 16.682 1.00 1.00 C ATOM 4 O ASP A 1 8.616 -3.303 16.822 1.00 1.00 O ATOM 5 CB ASP A 1 10.766 -1.044 15.726 1.00 1.00 C ATOM 6 CG ASP A 1 9.517 -0.237 15.362 1.00 1.00 C ATOM 7 OD1 ASP A 1 8.526 -0.369 16.061 1.00 1.00 O ATOM 8 OD2 ASP A 1 9.574 0.497 14.389 1.00 1.00 O ATOM 0 H1 ASP A 1 12.242 -1.199 17.961 1.00 1.00 H new ATOM 0 H2 ASP A 1 11.774 -2.781 18.362 1.00 1.00 H new ATOM 0 H3 ASP A 1 12.486 -2.463 16.854 1.00 1.00 H new ATOM 0 HA ASP A 1 9.851 -1.299 17.692 1.00 1.00 H new ATOM 0 HB2 ASP A 1 11.615 -0.376 15.867 1.00 1.00 H new ATOM 0 HB3 ASP A 1 11.025 -1.721 14.912 1.00 1.00 H new ATOM 14 N PHE A 2 10.563 -4.142 16.252 1.00 1.00 N ATOM 15 CA PHE A 2 9.950 -5.459 15.922 1.00 1.00 C ATOM 16 C PHE A 2 9.000 -5.891 17.038 1.00 1.00 C ATOM 17 O PHE A 2 7.861 -6.240 16.799 1.00 1.00 O ATOM 18 CB PHE A 2 11.126 -6.427 15.813 1.00 1.00 C ATOM 19 CG PHE A 2 10.611 -7.814 15.518 1.00 1.00 C ATOM 20 CD1 PHE A 2 9.692 -8.014 14.481 1.00 1.00 C ATOM 21 CD2 PHE A 2 11.049 -8.902 16.283 1.00 1.00 C ATOM 22 CE1 PHE A 2 9.212 -9.301 14.209 1.00 1.00 C ATOM 23 CE2 PHE A 2 10.569 -10.188 16.010 1.00 1.00 C ATOM 24 CZ PHE A 2 9.652 -10.388 14.973 1.00 1.00 C ATOM 0 H PHE A 2 11.572 -4.086 16.115 1.00 1.00 H new ATOM 0 HA PHE A 2 9.365 -5.425 15.003 1.00 1.00 H new ATOM 0 HB2 PHE A 2 11.805 -6.104 15.023 1.00 1.00 H new ATOM 0 HB3 PHE A 2 11.696 -6.429 16.742 1.00 1.00 H new ATOM 0 HD1 PHE A 2 9.353 -7.175 13.891 1.00 1.00 H new ATOM 0 HD2 PHE A 2 11.757 -8.749 17.084 1.00 1.00 H new ATOM 0 HE1 PHE A 2 8.502 -9.455 13.410 1.00 1.00 H new ATOM 0 HE2 PHE A 2 10.907 -11.027 16.601 1.00 1.00 H new ATOM 0 HZ PHE A 2 9.284 -11.381 14.762 1.00 1.00 H new ATOM 34 N LEU A 3 9.457 -5.865 18.261 1.00 1.00 N ATOM 35 CA LEU A 3 8.574 -6.267 19.389 1.00 1.00 C ATOM 36 C LEU A 3 7.358 -5.344 19.438 1.00 1.00 C ATOM 37 O LEU A 3 6.291 -5.727 19.874 1.00 1.00 O ATOM 38 CB LEU A 3 9.432 -6.103 20.642 1.00 1.00 C ATOM 39 CG LEU A 3 9.871 -7.480 21.144 1.00 1.00 C ATOM 40 CD1 LEU A 3 11.387 -7.615 20.999 1.00 1.00 C ATOM 41 CD2 LEU A 3 9.486 -7.632 22.617 1.00 1.00 C ATOM 0 H LEU A 3 10.401 -5.583 18.525 1.00 1.00 H new ATOM 0 HA LEU A 3 8.201 -7.287 19.291 1.00 1.00 H new ATOM 0 HB2 LEU A 3 10.305 -5.490 20.420 1.00 1.00 H new ATOM 0 HB3 LEU A 3 8.867 -5.585 21.417 1.00 1.00 H new ATOM 0 HG LEU A 3 9.378 -8.255 20.557 1.00 1.00 H new ATOM 0 HD11 LEU A 3 11.701 -8.596 21.356 1.00 1.00 H new ATOM 0 HD12 LEU A 3 11.663 -7.505 19.950 1.00 1.00 H new ATOM 0 HD13 LEU A 3 11.879 -6.840 21.587 1.00 1.00 H new ATOM 0 HD21 LEU A 3 9.798 -8.613 22.975 1.00 1.00 H new ATOM 0 HD22 LEU A 3 9.979 -6.857 23.204 1.00 1.00 H new ATOM 0 HD23 LEU A 3 8.406 -7.534 22.723 1.00 1.00 H new ATOM 53 N ASN A 4 7.512 -4.131 18.984 1.00 1.00 N ATOM 54 CA ASN A 4 6.366 -3.182 18.991 1.00 1.00 C ATOM 55 C ASN A 4 5.309 -3.645 17.988 1.00 1.00 C ATOM 56 O ASN A 4 4.122 -3.503 18.210 1.00 1.00 O ATOM 57 CB ASN A 4 6.962 -1.840 18.570 1.00 1.00 C ATOM 58 CG ASN A 4 6.642 -0.786 19.631 1.00 1.00 C ATOM 59 OD1 ASN A 4 5.937 0.166 19.365 1.00 1.00 O ATOM 60 ND2 ASN A 4 7.135 -0.919 20.832 1.00 1.00 N ATOM 0 H ASN A 4 8.383 -3.757 18.608 1.00 1.00 H new ATOM 0 HA ASN A 4 5.879 -3.117 19.964 1.00 1.00 H new ATOM 0 HB2 ASN A 4 8.041 -1.932 18.447 1.00 1.00 H new ATOM 0 HB3 ASN A 4 6.556 -1.536 17.605 1.00 1.00 H new ATOM 0 HD21 ASN A 4 6.928 -0.223 21.548 1.00 1.00 H new ATOM 0 HD22 ASN A 4 7.727 -1.719 21.054 1.00 1.00 H new ATOM 67 N SER A 5 5.729 -4.209 16.887 1.00 1.00 N ATOM 68 CA SER A 5 4.745 -4.690 15.879 1.00 1.00 C ATOM 69 C SER A 5 4.066 -5.960 16.392 1.00 1.00 C ATOM 70 O SER A 5 2.856 -6.069 16.398 1.00 1.00 O ATOM 71 CB SER A 5 5.567 -4.985 14.626 1.00 1.00 C ATOM 72 OG SER A 5 4.727 -4.907 13.483 1.00 1.00 O ATOM 0 H SER A 5 6.709 -4.356 16.644 1.00 1.00 H new ATOM 0 HA SER A 5 3.960 -3.961 15.679 1.00 1.00 H new ATOM 0 HB2 SER A 5 6.386 -4.271 14.539 1.00 1.00 H new ATOM 0 HB3 SER A 5 6.014 -5.977 14.696 1.00 1.00 H new ATOM 0 HG SER A 5 5.253 -5.094 12.677 1.00 1.00 H new ATOM 78 N ALA A 6 4.836 -6.916 16.832 1.00 1.00 N ATOM 79 CA ALA A 6 4.232 -8.174 17.357 1.00 1.00 C ATOM 80 C ALA A 6 3.200 -7.834 18.432 1.00 1.00 C ATOM 81 O ALA A 6 2.272 -8.577 18.677 1.00 1.00 O ATOM 82 CB ALA A 6 5.399 -8.957 17.957 1.00 1.00 C ATOM 0 H ALA A 6 5.855 -6.882 16.851 1.00 1.00 H new ATOM 0 HA ALA A 6 3.720 -8.749 16.585 1.00 1.00 H new ATOM 0 HB1 ALA A 6 5.033 -9.899 18.366 1.00 1.00 H new ATOM 0 HB2 ALA A 6 6.138 -9.160 17.182 1.00 1.00 H new ATOM 0 HB3 ALA A 6 5.860 -8.371 18.752 1.00 1.00 H new ATOM 88 N MET A 7 3.355 -6.705 19.070 1.00 1.00 N ATOM 89 CA MET A 7 2.385 -6.301 20.124 1.00 1.00 C ATOM 90 C MET A 7 1.116 -5.752 19.473 1.00 1.00 C ATOM 91 O MET A 7 0.013 -6.113 19.832 1.00 1.00 O ATOM 92 CB MET A 7 3.096 -5.204 20.914 1.00 1.00 C ATOM 93 CG MET A 7 3.026 -5.522 22.408 1.00 1.00 C ATOM 94 SD MET A 7 2.488 -4.051 23.314 1.00 1.00 S ATOM 95 CE MET A 7 0.761 -4.071 22.774 1.00 1.00 C ATOM 0 H MET A 7 4.114 -6.044 18.905 1.00 1.00 H new ATOM 0 HA MET A 7 2.089 -7.134 20.762 1.00 1.00 H new ATOM 0 HB2 MET A 7 4.136 -5.128 20.596 1.00 1.00 H new ATOM 0 HB3 MET A 7 2.631 -4.239 20.715 1.00 1.00 H new ATOM 0 HG2 MET A 7 2.332 -6.344 22.583 1.00 1.00 H new ATOM 0 HG3 MET A 7 4.002 -5.847 22.768 1.00 1.00 H new ATOM 0 HE1 MET A 7 0.183 -3.372 23.378 1.00 1.00 H new ATOM 0 HE2 MET A 7 0.704 -3.778 21.726 1.00 1.00 H new ATOM 0 HE3 MET A 7 0.354 -5.075 22.892 1.00 1.00 H new ATOM 105 N SER A 8 1.268 -4.880 18.515 1.00 1.00 N ATOM 106 CA SER A 8 0.075 -4.304 17.832 1.00 1.00 C ATOM 107 C SER A 8 -0.911 -5.413 17.455 1.00 1.00 C ATOM 108 O SER A 8 -2.096 -5.316 17.707 1.00 1.00 O ATOM 109 CB SER A 8 0.628 -3.630 16.576 1.00 1.00 C ATOM 110 OG SER A 8 0.883 -2.260 16.851 1.00 1.00 O ATOM 0 H SER A 8 2.168 -4.541 18.175 1.00 1.00 H new ATOM 0 HA SER A 8 -0.466 -3.604 18.469 1.00 1.00 H new ATOM 0 HB2 SER A 8 1.545 -4.126 16.258 1.00 1.00 H new ATOM 0 HB3 SER A 8 -0.085 -3.722 15.757 1.00 1.00 H new ATOM 0 HG SER A 8 1.239 -1.826 16.048 1.00 1.00 H new ATOM 116 N SER A 9 -0.431 -6.466 16.849 1.00 1.00 N ATOM 117 CA SER A 9 -1.342 -7.580 16.453 1.00 1.00 C ATOM 118 C SER A 9 -1.997 -8.202 17.689 1.00 1.00 C ATOM 119 O SER A 9 -3.073 -8.762 17.616 1.00 1.00 O ATOM 120 CB SER A 9 -0.440 -8.597 15.757 1.00 1.00 C ATOM 121 OG SER A 9 0.121 -8.007 14.590 1.00 1.00 O ATOM 0 H SER A 9 0.551 -6.603 16.611 1.00 1.00 H new ATOM 0 HA SER A 9 -2.151 -7.239 15.807 1.00 1.00 H new ATOM 0 HB2 SER A 9 0.353 -8.919 16.432 1.00 1.00 H new ATOM 0 HB3 SER A 9 -1.012 -9.485 15.490 1.00 1.00 H new ATOM 0 HG SER A 9 0.702 -8.657 14.142 1.00 1.00 H new ATOM 127 N LEU A 10 -1.357 -8.112 18.821 1.00 1.00 N ATOM 128 CA LEU A 10 -1.945 -8.704 20.055 1.00 1.00 C ATOM 129 C LEU A 10 -2.871 -7.698 20.746 1.00 1.00 C ATOM 130 O LEU A 10 -3.926 -8.049 21.233 1.00 1.00 O ATOM 131 CB LEU A 10 -0.746 -9.030 20.947 1.00 1.00 C ATOM 132 CG LEU A 10 -0.540 -10.543 20.989 1.00 1.00 C ATOM 133 CD1 LEU A 10 0.614 -10.875 21.937 1.00 1.00 C ATOM 134 CD2 LEU A 10 -1.820 -11.218 21.486 1.00 1.00 C ATOM 0 H LEU A 10 -0.454 -7.655 18.945 1.00 1.00 H new ATOM 0 HA LEU A 10 -2.547 -9.586 19.839 1.00 1.00 H new ATOM 0 HB2 LEU A 10 0.150 -8.541 20.564 1.00 1.00 H new ATOM 0 HB3 LEU A 10 -0.913 -8.647 21.954 1.00 1.00 H new ATOM 0 HG LEU A 10 -0.303 -10.906 19.989 1.00 1.00 H new ATOM 0 HD11 LEU A 10 0.761 -11.955 21.967 1.00 1.00 H new ATOM 0 HD12 LEU A 10 1.526 -10.394 21.583 1.00 1.00 H new ATOM 0 HD13 LEU A 10 0.378 -10.513 22.938 1.00 1.00 H new ATOM 0 HD21 LEU A 10 -1.674 -12.298 21.516 1.00 1.00 H new ATOM 0 HD22 LEU A 10 -2.058 -10.856 22.486 1.00 1.00 H new ATOM 0 HD23 LEU A 10 -2.642 -10.982 20.810 1.00 1.00 H new ATOM 146 N TYR A 11 -2.483 -6.453 20.798 1.00 1.00 N ATOM 147 CA TYR A 11 -3.341 -5.432 21.464 1.00 1.00 C ATOM 148 C TYR A 11 -4.359 -4.859 20.477 1.00 1.00 C ATOM 149 O TYR A 11 -5.512 -4.659 20.803 1.00 1.00 O ATOM 150 CB TYR A 11 -2.374 -4.345 21.929 1.00 1.00 C ATOM 151 CG TYR A 11 -2.585 -4.078 23.400 1.00 1.00 C ATOM 152 CD1 TYR A 11 -2.533 -5.134 24.318 1.00 1.00 C ATOM 153 CD2 TYR A 11 -2.834 -2.775 23.847 1.00 1.00 C ATOM 154 CE1 TYR A 11 -2.728 -4.887 25.682 1.00 1.00 C ATOM 155 CE2 TYR A 11 -3.030 -2.528 25.211 1.00 1.00 C ATOM 156 CZ TYR A 11 -2.977 -3.584 26.129 1.00 1.00 C ATOM 157 OH TYR A 11 -3.169 -3.339 27.472 1.00 1.00 O ATOM 0 H TYR A 11 -1.609 -6.099 20.408 1.00 1.00 H new ATOM 0 HA TYR A 11 -3.911 -5.854 22.292 1.00 1.00 H new ATOM 0 HB2 TYR A 11 -1.345 -4.658 21.749 1.00 1.00 H new ATOM 0 HB3 TYR A 11 -2.534 -3.432 21.356 1.00 1.00 H new ATOM 0 HD1 TYR A 11 -2.342 -6.140 23.974 1.00 1.00 H new ATOM 0 HD2 TYR A 11 -2.875 -1.960 23.139 1.00 1.00 H new ATOM 0 HE1 TYR A 11 -2.686 -5.702 26.390 1.00 1.00 H new ATOM 0 HE2 TYR A 11 -3.222 -1.523 25.555 1.00 1.00 H new ATOM 0 HH TYR A 11 -3.329 -2.382 27.610 1.00 1.00 H new ATOM 167 N SER A 12 -3.940 -4.590 19.274 1.00 1.00 N ATOM 168 CA SER A 12 -4.878 -4.026 18.263 1.00 1.00 C ATOM 169 C SER A 12 -5.707 -5.143 17.621 1.00 1.00 C ATOM 170 O SER A 12 -6.375 -4.938 16.627 1.00 1.00 O ATOM 171 CB SER A 12 -3.980 -3.357 17.222 1.00 1.00 C ATOM 172 OG SER A 12 -4.772 -2.530 16.381 1.00 1.00 O ATOM 0 H SER A 12 -2.986 -4.736 18.945 1.00 1.00 H new ATOM 0 HA SER A 12 -5.586 -3.324 18.704 1.00 1.00 H new ATOM 0 HB2 SER A 12 -3.211 -2.763 17.716 1.00 1.00 H new ATOM 0 HB3 SER A 12 -3.466 -4.113 16.628 1.00 1.00 H new ATOM 0 HG SER A 12 -5.532 -3.045 16.037 1.00 1.00 H new ATOM 178 N GLY A 13 -5.667 -6.323 18.179 1.00 1.00 N ATOM 179 CA GLY A 13 -6.447 -7.447 17.597 1.00 1.00 C ATOM 180 C GLY A 13 -7.680 -7.727 18.460 1.00 1.00 C ATOM 181 O GLY A 13 -8.759 -7.969 17.955 1.00 1.00 O ATOM 0 H GLY A 13 -5.127 -6.555 19.013 1.00 1.00 H new ATOM 0 HA2 GLY A 13 -6.752 -7.201 16.580 1.00 1.00 H new ATOM 0 HA3 GLY A 13 -5.825 -8.340 17.536 1.00 1.00 H new ATOM 185 N TRP A 14 -7.531 -7.704 19.756 1.00 1.00 N ATOM 186 CA TRP A 14 -8.699 -7.978 20.641 1.00 1.00 C ATOM 187 C TRP A 14 -9.584 -6.738 20.757 1.00 1.00 C ATOM 188 O TRP A 14 -10.783 -6.834 20.933 1.00 1.00 O ATOM 189 CB TRP A 14 -8.097 -8.348 21.998 1.00 1.00 C ATOM 190 CG TRP A 14 -7.617 -7.122 22.715 1.00 1.00 C ATOM 191 CD1 TRP A 14 -6.322 -6.746 22.825 1.00 1.00 C ATOM 192 CD2 TRP A 14 -8.394 -6.118 23.436 1.00 1.00 C ATOM 193 NE1 TRP A 14 -6.253 -5.582 23.568 1.00 1.00 N ATOM 194 CE2 TRP A 14 -7.504 -5.155 23.968 1.00 1.00 C ATOM 195 CE3 TRP A 14 -9.771 -5.950 23.679 1.00 1.00 C ATOM 196 CZ2 TRP A 14 -7.961 -4.068 24.716 1.00 1.00 C ATOM 197 CZ3 TRP A 14 -10.234 -4.857 24.429 1.00 1.00 C ATOM 198 CH2 TRP A 14 -9.332 -3.919 24.948 1.00 1.00 C ATOM 0 H TRP A 14 -6.654 -7.508 20.239 1.00 1.00 H new ATOM 0 HA TRP A 14 -9.331 -8.775 20.250 1.00 1.00 H new ATOM 0 HB2 TRP A 14 -8.843 -8.862 22.605 1.00 1.00 H new ATOM 0 HB3 TRP A 14 -7.268 -9.041 21.857 1.00 1.00 H new ATOM 0 HD1 TRP A 14 -5.478 -7.270 22.401 1.00 1.00 H new ATOM 0 HE1 TRP A 14 -5.384 -5.098 23.793 1.00 1.00 H new ATOM 0 HE3 TRP A 14 -10.476 -6.667 23.286 1.00 1.00 H new ATOM 0 HZ2 TRP A 14 -7.261 -3.348 25.112 1.00 1.00 H new ATOM 0 HZ3 TRP A 14 -11.293 -4.739 24.607 1.00 1.00 H new ATOM 0 HH2 TRP A 14 -9.695 -3.082 25.526 1.00 1.00 H new ATOM 209 N SER A 15 -9.008 -5.577 20.661 1.00 1.00 N ATOM 210 CA SER A 15 -9.819 -4.339 20.767 1.00 1.00 C ATOM 211 C SER A 15 -9.979 -3.686 19.395 1.00 1.00 C ATOM 212 O SER A 15 -10.957 -3.017 19.126 1.00 1.00 O ATOM 213 CB SER A 15 -9.031 -3.428 21.702 1.00 1.00 C ATOM 214 OG SER A 15 -9.090 -2.096 21.216 1.00 1.00 O ATOM 0 H SER A 15 -8.009 -5.432 20.514 1.00 1.00 H new ATOM 0 HA SER A 15 -10.823 -4.539 21.140 1.00 1.00 H new ATOM 0 HB2 SER A 15 -9.442 -3.478 22.710 1.00 1.00 H new ATOM 0 HB3 SER A 15 -7.994 -3.760 21.764 1.00 1.00 H new ATOM 0 HG SER A 15 -9.591 -1.539 21.848 1.00 1.00 H new ATOM 220 N SER A 16 -9.022 -3.864 18.526 1.00 1.00 N ATOM 221 CA SER A 16 -9.127 -3.239 17.179 1.00 1.00 C ATOM 222 C SER A 16 -9.429 -1.748 17.334 1.00 1.00 C ATOM 223 O SER A 16 -9.938 -1.107 16.435 1.00 1.00 O ATOM 224 CB SER A 16 -10.290 -3.957 16.501 1.00 1.00 C ATOM 225 OG SER A 16 -10.126 -3.889 15.090 1.00 1.00 O ATOM 0 H SER A 16 -8.177 -4.412 18.690 1.00 1.00 H new ATOM 0 HA SER A 16 -8.208 -3.326 16.599 1.00 1.00 H new ATOM 0 HB2 SER A 16 -10.328 -4.997 16.824 1.00 1.00 H new ATOM 0 HB3 SER A 16 -11.235 -3.498 16.791 1.00 1.00 H new ATOM 0 HG SER A 16 -10.871 -4.351 14.651 1.00 1.00 H new ATOM 231 N PHE A 17 -9.122 -1.199 18.475 1.00 1.00 N ATOM 232 CA PHE A 17 -9.391 0.245 18.711 1.00 1.00 C ATOM 233 C PHE A 17 -8.166 0.914 19.339 1.00 1.00 C ATOM 234 O PHE A 17 -7.769 1.996 18.953 1.00 1.00 O ATOM 235 CB PHE A 17 -10.569 0.265 19.685 1.00 1.00 C ATOM 236 CG PHE A 17 -11.045 1.685 19.905 1.00 1.00 C ATOM 237 CD1 PHE A 17 -10.702 2.701 19.002 1.00 1.00 C ATOM 238 CD2 PHE A 17 -11.833 1.984 21.023 1.00 1.00 C ATOM 239 CE1 PHE A 17 -11.148 4.010 19.218 1.00 1.00 C ATOM 240 CE2 PHE A 17 -12.278 3.293 21.239 1.00 1.00 C ATOM 241 CZ PHE A 17 -11.936 4.306 20.337 1.00 1.00 C ATOM 0 H PHE A 17 -8.694 -1.692 19.259 1.00 1.00 H new ATOM 0 HA PHE A 17 -9.609 0.785 17.789 1.00 1.00 H new ATOM 0 HB2 PHE A 17 -11.385 -0.342 19.292 1.00 1.00 H new ATOM 0 HB3 PHE A 17 -10.271 -0.177 20.636 1.00 1.00 H new ATOM 0 HD1 PHE A 17 -10.093 2.474 18.139 1.00 1.00 H new ATOM 0 HD2 PHE A 17 -12.098 1.203 21.720 1.00 1.00 H new ATOM 0 HE1 PHE A 17 -10.884 4.792 18.521 1.00 1.00 H new ATOM 0 HE2 PHE A 17 -12.886 3.521 22.102 1.00 1.00 H new ATOM 0 HZ PHE A 17 -12.280 5.316 20.504 1.00 1.00 H new ATOM 251 N THR A 18 -7.570 0.277 20.309 1.00 1.00 N ATOM 252 CA THR A 18 -6.373 0.869 20.974 1.00 1.00 C ATOM 253 C THR A 18 -5.388 1.408 19.932 1.00 1.00 C ATOM 254 O THR A 18 -4.684 2.369 20.174 1.00 1.00 O ATOM 255 CB THR A 18 -5.745 -0.288 21.755 1.00 1.00 C ATOM 256 OG1 THR A 18 -5.506 -1.376 20.872 1.00 1.00 O ATOM 257 CG2 THR A 18 -6.695 -0.730 22.869 1.00 1.00 C ATOM 0 H THR A 18 -7.861 -0.631 20.671 1.00 1.00 H new ATOM 0 HA THR A 18 -6.636 1.708 21.619 1.00 1.00 H new ATOM 0 HB THR A 18 -4.803 0.038 22.195 1.00 1.00 H new ATOM 0 HG1 THR A 18 -5.102 -2.118 21.369 1.00 1.00 H new ATOM 0 HG21 THR A 18 -6.246 -1.554 23.424 1.00 1.00 H new ATOM 0 HG22 THR A 18 -6.878 0.106 23.544 1.00 1.00 H new ATOM 0 HG23 THR A 18 -7.639 -1.057 22.434 1.00 1.00 H new ATOM 265 N THR A 19 -5.328 0.801 18.778 1.00 1.00 N ATOM 266 CA THR A 19 -4.382 1.285 17.730 1.00 1.00 C ATOM 267 C THR A 19 -4.410 2.815 17.659 1.00 1.00 C ATOM 268 O THR A 19 -3.435 3.449 17.308 1.00 1.00 O ATOM 269 CB THR A 19 -4.887 0.672 16.420 1.00 1.00 C ATOM 270 OG1 THR A 19 -3.854 0.729 15.445 1.00 1.00 O ATOM 271 CG2 THR A 19 -6.108 1.448 15.918 1.00 1.00 C ATOM 0 H THR A 19 -5.891 -0.008 18.515 1.00 1.00 H new ATOM 0 HA THR A 19 -3.352 0.997 17.939 1.00 1.00 H new ATOM 0 HB THR A 19 -5.171 -0.366 16.594 1.00 1.00 H new ATOM 0 HG1 THR A 19 -4.174 0.336 14.606 1.00 1.00 H new ATOM 0 HG21 THR A 19 -6.462 1.007 14.986 1.00 1.00 H new ATOM 0 HG22 THR A 19 -6.900 1.402 16.665 1.00 1.00 H new ATOM 0 HG23 THR A 19 -5.832 2.488 15.745 1.00 1.00 H new ATOM 279 N GLY A 20 -5.523 3.409 17.989 1.00 1.00 N ATOM 280 CA GLY A 20 -5.622 4.892 17.942 1.00 1.00 C ATOM 281 C GLY A 20 -4.666 5.505 18.966 1.00 1.00 C ATOM 282 O GLY A 20 -4.125 6.573 18.762 1.00 1.00 O ATOM 0 H GLY A 20 -6.371 2.928 18.290 1.00 1.00 H new ATOM 0 HA2 GLY A 20 -5.378 5.251 16.942 1.00 1.00 H new ATOM 0 HA3 GLY A 20 -6.645 5.205 18.152 1.00 1.00 H new ATOM 286 N ALA A 21 -4.459 4.841 20.069 1.00 1.00 N ATOM 287 CA ALA A 21 -3.541 5.388 21.107 1.00 1.00 C ATOM 288 C ALA A 21 -2.101 4.947 20.832 1.00 1.00 C ATOM 289 O ALA A 21 -1.161 5.678 21.078 1.00 1.00 O ATOM 290 CB ALA A 21 -4.043 4.800 22.426 1.00 1.00 C ATOM 0 H ALA A 21 -4.886 3.943 20.297 1.00 1.00 H new ATOM 0 HA ALA A 21 -3.537 6.478 21.121 1.00 1.00 H new ATOM 0 HB1 ALA A 21 -3.417 5.156 23.245 1.00 1.00 H new ATOM 0 HB2 ALA A 21 -5.074 5.112 22.595 1.00 1.00 H new ATOM 0 HB3 ALA A 21 -3.997 3.712 22.380 1.00 1.00 H new ATOM 296 N SER A 22 -1.918 3.758 20.326 1.00 1.00 N ATOM 297 CA SER A 22 -0.535 3.278 20.038 1.00 1.00 C ATOM 298 C SER A 22 0.048 4.033 18.842 1.00 1.00 C ATOM 299 O SER A 22 1.242 4.245 18.751 1.00 1.00 O ATOM 300 CB SER A 22 -0.691 1.793 19.713 1.00 1.00 C ATOM 301 OG SER A 22 -1.262 1.125 20.831 1.00 1.00 O ATOM 0 H SER A 22 -2.663 3.099 20.100 1.00 1.00 H new ATOM 0 HA SER A 22 0.143 3.442 20.876 1.00 1.00 H new ATOM 0 HB2 SER A 22 -1.325 1.666 18.836 1.00 1.00 H new ATOM 0 HB3 SER A 22 0.279 1.358 19.471 1.00 1.00 H new ATOM 0 HG SER A 22 -1.365 0.172 20.625 1.00 1.00 H new ATOM 307 N LYS A 23 -0.785 4.445 17.926 1.00 1.00 N ATOM 308 CA LYS A 23 -0.279 5.188 16.739 1.00 1.00 C ATOM 309 C LYS A 23 -0.590 6.681 16.878 1.00 1.00 C ATOM 310 O LYS A 23 0.326 7.473 16.738 1.00 1.00 O ATOM 311 CB LYS A 23 -1.027 4.593 15.545 1.00 1.00 C ATOM 312 CG LYS A 23 -0.119 3.601 14.814 1.00 1.00 C ATOM 313 CD LYS A 23 -0.847 3.050 13.586 1.00 1.00 C ATOM 314 CE LYS A 23 0.175 2.677 12.509 1.00 1.00 C ATOM 315 NZ LYS A 23 0.134 3.797 11.524 1.00 1.00 N ATOM 316 OXT LYS A 23 -1.741 7.006 17.123 1.00 1.00 O ATOM 0 H LYS A 23 -1.794 4.299 17.949 1.00 1.00 H new ATOM 0 HA LYS A 23 0.801 5.097 16.627 1.00 1.00 H new ATOM 0 HB2 LYS A 23 -1.933 4.091 15.884 1.00 1.00 H new ATOM 0 HB3 LYS A 23 -1.338 5.386 14.865 1.00 1.00 H new ATOM 0 HG2 LYS A 23 0.805 4.093 14.511 1.00 1.00 H new ATOM 0 HG3 LYS A 23 0.158 2.785 15.482 1.00 1.00 H new ATOM 0 HD2 LYS A 23 -1.436 2.175 13.862 1.00 1.00 H new ATOM 0 HD3 LYS A 23 -1.543 3.794 13.199 1.00 1.00 H new ATOM 0 HE2 LYS A 23 1.172 2.564 12.935 1.00 1.00 H new ATOM 0 HE3 LYS A 23 -0.079 1.728 12.037 1.00 1.00 H new ATOM 0 HZ1 LYS A 23 0.810 3.609 10.756 1.00 1.00 H new ATOM 0 HZ2 LYS A 23 -0.825 3.877 11.129 1.00 1.00 H new ATOM 0 HZ3 LYS A 23 0.388 4.687 11.999 1.00 1.00 H new