USER MOD reduce.3.24.130724 H: found=0, std=0, add=158, rem=0, adj=13 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+ -175:sc= -0.0887 (180deg=-0.213) USER MOD Single : A 4 ASN : amide:sc= -0.18 K(o=-0.18,f=-2!) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 7 MET CE :methyl 156:sc= -8.28! (180deg=-10.8!) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 91:sc= 0.549 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 92:sc= 0.0194 USER MOD Single : A 15 SER OG : rot 152:sc= -2.04! USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot -170:sc= -0.149 USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 79:sc= 0.953 USER MOD Single : A 23 LYS NZ :NH3+ -175:sc= 0.362 (180deg=0.349) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 11.836 -1.285 18.243 1.00 1.00 N ATOM 2 CA ASP A 1 10.394 -1.112 17.902 1.00 1.00 C ATOM 3 C ASP A 1 9.829 -2.410 17.318 1.00 1.00 C ATOM 4 O ASP A 1 8.633 -2.625 17.300 1.00 1.00 O ATOM 5 CB ASP A 1 10.365 0.003 16.857 1.00 1.00 C ATOM 6 CG ASP A 1 9.196 0.945 17.148 1.00 1.00 C ATOM 7 OD1 ASP A 1 8.101 0.450 17.359 1.00 1.00 O ATOM 8 OD2 ASP A 1 9.414 2.144 17.156 1.00 1.00 O ATOM 0 H1 ASP A 1 12.186 -0.427 18.716 1.00 1.00 H new ATOM 0 H2 ASP A 1 11.947 -2.101 18.879 1.00 1.00 H new ATOM 0 H3 ASP A 1 12.381 -1.448 17.373 1.00 1.00 H new ATOM 0 HA ASP A 1 9.790 -0.868 18.776 1.00 1.00 H new ATOM 0 HB2 ASP A 1 11.304 0.556 16.874 1.00 1.00 H new ATOM 0 HB3 ASP A 1 10.263 -0.422 15.859 1.00 1.00 H new ATOM 14 N PHE A 2 10.680 -3.276 16.839 1.00 1.00 N ATOM 15 CA PHE A 2 10.190 -4.558 16.257 1.00 1.00 C ATOM 16 C PHE A 2 9.260 -5.267 17.246 1.00 1.00 C ATOM 17 O PHE A 2 8.208 -5.751 16.881 1.00 1.00 O ATOM 18 CB PHE A 2 11.450 -5.388 16.013 1.00 1.00 C ATOM 19 CG PHE A 2 11.073 -6.718 15.406 1.00 1.00 C ATOM 20 CD1 PHE A 2 10.422 -7.684 16.184 1.00 1.00 C ATOM 21 CD2 PHE A 2 11.375 -6.985 14.065 1.00 1.00 C ATOM 22 CE1 PHE A 2 10.075 -8.918 15.621 1.00 1.00 C ATOM 23 CE2 PHE A 2 11.028 -8.220 13.502 1.00 1.00 C ATOM 24 CZ PHE A 2 10.377 -9.186 14.280 1.00 1.00 C ATOM 0 H PHE A 2 11.692 -3.152 16.825 1.00 1.00 H new ATOM 0 HA PHE A 2 9.619 -4.405 15.341 1.00 1.00 H new ATOM 0 HB2 PHE A 2 12.127 -4.852 15.347 1.00 1.00 H new ATOM 0 HB3 PHE A 2 11.982 -5.543 16.951 1.00 1.00 H new ATOM 0 HD1 PHE A 2 10.188 -7.477 17.218 1.00 1.00 H new ATOM 0 HD2 PHE A 2 11.875 -6.239 13.465 1.00 1.00 H new ATOM 0 HE1 PHE A 2 9.574 -9.663 16.221 1.00 1.00 H new ATOM 0 HE2 PHE A 2 11.262 -8.427 12.468 1.00 1.00 H new ATOM 0 HZ PHE A 2 10.108 -10.138 13.846 1.00 1.00 H new ATOM 34 N LEU A 3 9.636 -5.327 18.493 1.00 1.00 N ATOM 35 CA LEU A 3 8.767 -6.002 19.497 1.00 1.00 C ATOM 36 C LEU A 3 7.417 -5.287 19.580 1.00 1.00 C ATOM 37 O LEU A 3 6.404 -5.884 19.888 1.00 1.00 O ATOM 38 CB LEU A 3 9.522 -5.888 20.820 1.00 1.00 C ATOM 39 CG LEU A 3 10.122 -7.247 21.180 1.00 1.00 C ATOM 40 CD1 LEU A 3 11.645 -7.183 21.058 1.00 1.00 C ATOM 41 CD2 LEU A 3 9.741 -7.606 22.618 1.00 1.00 C ATOM 0 H LEU A 3 10.505 -4.939 18.860 1.00 1.00 H new ATOM 0 HA LEU A 3 8.563 -7.041 19.240 1.00 1.00 H new ATOM 0 HB2 LEU A 3 10.311 -5.140 20.738 1.00 1.00 H new ATOM 0 HB3 LEU A 3 8.848 -5.555 21.609 1.00 1.00 H new ATOM 0 HG LEU A 3 9.736 -8.006 20.500 1.00 1.00 H new ATOM 0 HD11 LEU A 3 12.072 -8.153 21.315 1.00 1.00 H new ATOM 0 HD12 LEU A 3 11.918 -6.926 20.034 1.00 1.00 H new ATOM 0 HD13 LEU A 3 12.033 -6.424 21.738 1.00 1.00 H new ATOM 0 HD21 LEU A 3 10.168 -8.575 22.876 1.00 1.00 H new ATOM 0 HD22 LEU A 3 10.128 -6.846 23.297 1.00 1.00 H new ATOM 0 HD23 LEU A 3 8.656 -7.653 22.706 1.00 1.00 H new ATOM 53 N ASN A 4 7.393 -4.013 19.298 1.00 1.00 N ATOM 54 CA ASN A 4 6.106 -3.263 19.353 1.00 1.00 C ATOM 55 C ASN A 4 5.196 -3.712 18.208 1.00 1.00 C ATOM 56 O ASN A 4 3.987 -3.646 18.302 1.00 1.00 O ATOM 57 CB ASN A 4 6.495 -1.793 19.189 1.00 1.00 C ATOM 58 CG ASN A 4 5.853 -0.967 20.306 1.00 1.00 C ATOM 59 OD1 ASN A 4 4.881 -1.385 20.904 1.00 1.00 O ATOM 60 ND2 ASN A 4 6.358 0.196 20.614 1.00 1.00 N ATOM 0 H ASN A 4 8.208 -3.460 19.032 1.00 1.00 H new ATOM 0 HA ASN A 4 5.562 -3.434 20.282 1.00 1.00 H new ATOM 0 HB2 ASN A 4 7.579 -1.687 19.221 1.00 1.00 H new ATOM 0 HB3 ASN A 4 6.168 -1.426 18.216 1.00 1.00 H new ATOM 0 HD21 ASN A 4 5.937 0.754 21.357 1.00 1.00 H new ATOM 0 HD22 ASN A 4 7.174 0.547 20.112 1.00 1.00 H new ATOM 67 N SER A 5 5.770 -4.170 17.129 1.00 1.00 N ATOM 68 CA SER A 5 4.937 -4.626 15.980 1.00 1.00 C ATOM 69 C SER A 5 4.315 -5.989 16.291 1.00 1.00 C ATOM 70 O SER A 5 3.126 -6.189 16.137 1.00 1.00 O ATOM 71 CB SER A 5 5.906 -4.730 14.803 1.00 1.00 C ATOM 72 OG SER A 5 5.170 -4.705 13.587 1.00 1.00 O ATOM 0 H SER A 5 6.778 -4.248 16.993 1.00 1.00 H new ATOM 0 HA SER A 5 4.115 -3.943 15.767 1.00 1.00 H new ATOM 0 HB2 SER A 5 6.617 -3.905 14.828 1.00 1.00 H new ATOM 0 HB3 SER A 5 6.484 -5.651 14.873 1.00 1.00 H new ATOM 0 HG SER A 5 5.788 -4.770 12.829 1.00 1.00 H new ATOM 78 N ALA A 6 5.105 -6.928 16.736 1.00 1.00 N ATOM 79 CA ALA A 6 4.547 -8.271 17.062 1.00 1.00 C ATOM 80 C ALA A 6 3.405 -8.121 18.066 1.00 1.00 C ATOM 81 O ALA A 6 2.454 -8.878 18.063 1.00 1.00 O ATOM 82 CB ALA A 6 5.712 -9.049 17.677 1.00 1.00 C ATOM 0 H ALA A 6 6.108 -6.824 16.887 1.00 1.00 H new ATOM 0 HA ALA A 6 4.143 -8.782 16.188 1.00 1.00 H new ATOM 0 HB1 ALA A 6 5.379 -10.052 17.944 1.00 1.00 H new ATOM 0 HB2 ALA A 6 6.525 -9.117 16.955 1.00 1.00 H new ATOM 0 HB3 ALA A 6 6.063 -8.533 18.571 1.00 1.00 H new ATOM 88 N MET A 7 3.492 -7.141 18.921 1.00 1.00 N ATOM 89 CA MET A 7 2.413 -6.924 19.925 1.00 1.00 C ATOM 90 C MET A 7 1.239 -6.199 19.271 1.00 1.00 C ATOM 91 O MET A 7 0.090 -6.520 19.504 1.00 1.00 O ATOM 92 CB MET A 7 3.049 -6.044 20.999 1.00 1.00 C ATOM 93 CG MET A 7 3.062 -6.792 22.330 1.00 1.00 C ATOM 94 SD MET A 7 1.712 -6.190 23.375 1.00 1.00 S ATOM 95 CE MET A 7 0.346 -6.735 22.321 1.00 1.00 C ATOM 0 H MET A 7 4.266 -6.479 18.968 1.00 1.00 H new ATOM 0 HA MET A 7 2.029 -7.858 20.336 1.00 1.00 H new ATOM 0 HB2 MET A 7 4.066 -5.777 20.710 1.00 1.00 H new ATOM 0 HB3 MET A 7 2.491 -5.113 21.099 1.00 1.00 H new ATOM 0 HG2 MET A 7 2.953 -7.863 22.158 1.00 1.00 H new ATOM 0 HG3 MET A 7 4.018 -6.645 22.832 1.00 1.00 H new ATOM 0 HE1 MET A 7 -0.552 -6.860 22.925 1.00 1.00 H new ATOM 0 HE2 MET A 7 0.162 -5.988 21.548 1.00 1.00 H new ATOM 0 HE3 MET A 7 0.604 -7.685 21.853 1.00 1.00 H new ATOM 105 N SER A 8 1.525 -5.220 18.455 1.00 1.00 N ATOM 106 CA SER A 8 0.431 -4.464 17.778 1.00 1.00 C ATOM 107 C SER A 8 -0.674 -5.421 17.328 1.00 1.00 C ATOM 108 O SER A 8 -1.846 -5.160 17.514 1.00 1.00 O ATOM 109 CB SER A 8 1.095 -3.805 16.569 1.00 1.00 C ATOM 110 OG SER A 8 0.772 -2.420 16.553 1.00 1.00 O ATOM 0 H SER A 8 2.470 -4.911 18.228 1.00 1.00 H new ATOM 0 HA SER A 8 -0.034 -3.731 18.438 1.00 1.00 H new ATOM 0 HB2 SER A 8 2.176 -3.938 16.616 1.00 1.00 H new ATOM 0 HB3 SER A 8 0.755 -4.280 15.649 1.00 1.00 H new ATOM 0 HG SER A 8 1.198 -1.994 15.780 1.00 1.00 H new ATOM 116 N SER A 9 -0.313 -6.532 16.744 1.00 1.00 N ATOM 117 CA SER A 9 -1.352 -7.501 16.295 1.00 1.00 C ATOM 118 C SER A 9 -2.228 -7.898 17.482 1.00 1.00 C ATOM 119 O SER A 9 -3.422 -8.080 17.356 1.00 1.00 O ATOM 120 CB SER A 9 -0.576 -8.709 15.769 1.00 1.00 C ATOM 121 OG SER A 9 0.787 -8.350 15.580 1.00 1.00 O ATOM 0 H SER A 9 0.651 -6.809 16.559 1.00 1.00 H new ATOM 0 HA SER A 9 -2.009 -7.085 15.531 1.00 1.00 H new ATOM 0 HB2 SER A 9 -0.651 -9.538 16.473 1.00 1.00 H new ATOM 0 HB3 SER A 9 -1.007 -9.050 14.828 1.00 1.00 H new ATOM 0 HG SER A 9 1.290 -8.533 16.401 1.00 1.00 H new ATOM 127 N LEU A 10 -1.639 -8.024 18.636 1.00 1.00 N ATOM 128 CA LEU A 10 -2.427 -8.398 19.841 1.00 1.00 C ATOM 129 C LEU A 10 -3.153 -7.171 20.391 1.00 1.00 C ATOM 130 O LEU A 10 -4.355 -7.173 20.565 1.00 1.00 O ATOM 131 CB LEU A 10 -1.395 -8.906 20.847 1.00 1.00 C ATOM 132 CG LEU A 10 -1.762 -10.324 21.283 1.00 1.00 C ATOM 133 CD1 LEU A 10 -0.833 -10.766 22.417 1.00 1.00 C ATOM 134 CD2 LEU A 10 -3.210 -10.346 21.772 1.00 1.00 C ATOM 0 H LEU A 10 -0.642 -7.884 18.797 1.00 1.00 H new ATOM 0 HA LEU A 10 -3.187 -9.149 19.624 1.00 1.00 H new ATOM 0 HB2 LEU A 10 -0.401 -8.898 20.400 1.00 1.00 H new ATOM 0 HB3 LEU A 10 -1.360 -8.245 21.713 1.00 1.00 H new ATOM 0 HG LEU A 10 -1.653 -11.005 20.439 1.00 1.00 H new ATOM 0 HD11 LEU A 10 -1.094 -11.777 22.728 1.00 1.00 H new ATOM 0 HD12 LEU A 10 0.200 -10.749 22.069 1.00 1.00 H new ATOM 0 HD13 LEU A 10 -0.942 -10.087 23.262 1.00 1.00 H new ATOM 0 HD21 LEU A 10 -3.474 -11.357 22.083 1.00 1.00 H new ATOM 0 HD22 LEU A 10 -3.319 -9.666 22.617 1.00 1.00 H new ATOM 0 HD23 LEU A 10 -3.871 -10.031 20.965 1.00 1.00 H new ATOM 146 N TYR A 11 -2.430 -6.120 20.665 1.00 1.00 N ATOM 147 CA TYR A 11 -3.074 -4.891 21.205 1.00 1.00 C ATOM 148 C TYR A 11 -4.212 -4.436 20.290 1.00 1.00 C ATOM 149 O TYR A 11 -5.196 -3.879 20.734 1.00 1.00 O ATOM 150 CB TYR A 11 -1.959 -3.846 21.232 1.00 1.00 C ATOM 151 CG TYR A 11 -2.105 -2.990 22.465 1.00 1.00 C ATOM 152 CD1 TYR A 11 -1.486 -3.373 23.660 1.00 1.00 C ATOM 153 CD2 TYR A 11 -2.859 -1.813 22.412 1.00 1.00 C ATOM 154 CE1 TYR A 11 -1.620 -2.577 24.804 1.00 1.00 C ATOM 155 CE2 TYR A 11 -2.995 -1.017 23.555 1.00 1.00 C ATOM 156 CZ TYR A 11 -2.375 -1.399 24.752 1.00 1.00 C ATOM 157 OH TYR A 11 -2.508 -0.614 25.878 1.00 1.00 O ATOM 0 H TYR A 11 -1.420 -6.060 20.538 1.00 1.00 H new ATOM 0 HA TYR A 11 -3.511 -5.054 22.190 1.00 1.00 H new ATOM 0 HB2 TYR A 11 -0.986 -4.337 21.229 1.00 1.00 H new ATOM 0 HB3 TYR A 11 -2.005 -3.225 20.337 1.00 1.00 H new ATOM 0 HD1 TYR A 11 -0.905 -4.282 23.700 1.00 1.00 H new ATOM 0 HD2 TYR A 11 -3.336 -1.519 21.489 1.00 1.00 H new ATOM 0 HE1 TYR A 11 -1.141 -2.872 25.726 1.00 1.00 H new ATOM 0 HE2 TYR A 11 -3.578 -0.109 23.514 1.00 1.00 H new ATOM 0 HH TYR A 11 -3.062 0.167 25.669 1.00 1.00 H new ATOM 167 N SER A 12 -4.084 -4.666 19.014 1.00 1.00 N ATOM 168 CA SER A 12 -5.154 -4.243 18.071 1.00 1.00 C ATOM 169 C SER A 12 -6.143 -5.385 17.829 1.00 1.00 C ATOM 170 O SER A 12 -7.079 -5.255 17.065 1.00 1.00 O ATOM 171 CB SER A 12 -4.420 -3.889 16.778 1.00 1.00 C ATOM 172 OG SER A 12 -3.617 -2.737 16.994 1.00 1.00 O ATOM 0 H SER A 12 -3.284 -5.129 18.583 1.00 1.00 H new ATOM 0 HA SER A 12 -5.734 -3.405 18.459 1.00 1.00 H new ATOM 0 HB2 SER A 12 -3.798 -4.725 16.459 1.00 1.00 H new ATOM 0 HB3 SER A 12 -5.137 -3.702 15.979 1.00 1.00 H new ATOM 0 HG SER A 12 -2.717 -3.012 17.268 1.00 1.00 H new ATOM 178 N GLY A 13 -5.944 -6.506 18.466 1.00 1.00 N ATOM 179 CA GLY A 13 -6.871 -7.650 18.259 1.00 1.00 C ATOM 180 C GLY A 13 -7.771 -7.834 19.486 1.00 1.00 C ATOM 181 O GLY A 13 -8.671 -8.650 19.483 1.00 1.00 O ATOM 0 H GLY A 13 -5.180 -6.678 19.120 1.00 1.00 H new ATOM 0 HA2 GLY A 13 -7.483 -7.476 17.374 1.00 1.00 H new ATOM 0 HA3 GLY A 13 -6.301 -8.561 18.078 1.00 1.00 H new ATOM 185 N TRP A 14 -7.541 -7.092 20.535 1.00 1.00 N ATOM 186 CA TRP A 14 -8.393 -7.249 21.747 1.00 1.00 C ATOM 187 C TRP A 14 -9.313 -6.039 21.931 1.00 1.00 C ATOM 188 O TRP A 14 -10.450 -6.171 22.337 1.00 1.00 O ATOM 189 CB TRP A 14 -7.414 -7.370 22.918 1.00 1.00 C ATOM 190 CG TRP A 14 -6.876 -6.021 23.286 1.00 1.00 C ATOM 191 CD1 TRP A 14 -5.718 -5.497 22.827 1.00 1.00 C ATOM 192 CD2 TRP A 14 -7.447 -5.026 24.186 1.00 1.00 C ATOM 193 NE1 TRP A 14 -5.539 -4.244 23.390 1.00 1.00 N ATOM 194 CE2 TRP A 14 -6.578 -3.910 24.236 1.00 1.00 C ATOM 195 CE3 TRP A 14 -8.622 -4.985 24.958 1.00 1.00 C ATOM 196 CZ2 TRP A 14 -6.864 -2.794 25.024 1.00 1.00 C ATOM 197 CZ3 TRP A 14 -8.913 -3.863 25.752 1.00 1.00 C ATOM 198 CH2 TRP A 14 -8.035 -2.770 25.786 1.00 1.00 C ATOM 0 H TRP A 14 -6.805 -6.389 20.605 1.00 1.00 H new ATOM 0 HA TRP A 14 -9.044 -8.120 21.671 1.00 1.00 H new ATOM 0 HB2 TRP A 14 -7.916 -7.815 23.777 1.00 1.00 H new ATOM 0 HB3 TRP A 14 -6.594 -8.035 22.648 1.00 1.00 H new ATOM 0 HD1 TRP A 14 -5.042 -5.977 22.134 1.00 1.00 H new ATOM 0 HE1 TRP A 14 -4.738 -3.642 23.203 1.00 1.00 H new ATOM 0 HE3 TRP A 14 -9.305 -5.821 24.940 1.00 1.00 H new ATOM 0 HZ2 TRP A 14 -6.185 -1.955 25.045 1.00 1.00 H new ATOM 0 HZ3 TRP A 14 -9.819 -3.842 26.340 1.00 1.00 H new ATOM 0 HH2 TRP A 14 -8.263 -1.911 26.400 1.00 1.00 H new ATOM 209 N SER A 15 -8.831 -4.862 21.646 1.00 1.00 N ATOM 210 CA SER A 15 -9.684 -3.657 21.819 1.00 1.00 C ATOM 211 C SER A 15 -10.084 -3.074 20.464 1.00 1.00 C ATOM 212 O SER A 15 -11.144 -2.499 20.318 1.00 1.00 O ATOM 213 CB SER A 15 -8.813 -2.665 22.586 1.00 1.00 C ATOM 214 OG SER A 15 -9.252 -1.342 22.308 1.00 1.00 O ATOM 0 H SER A 15 -7.887 -4.684 21.302 1.00 1.00 H new ATOM 0 HA SER A 15 -10.610 -3.889 22.344 1.00 1.00 H new ATOM 0 HB2 SER A 15 -8.872 -2.863 23.656 1.00 1.00 H new ATOM 0 HB3 SER A 15 -7.768 -2.782 22.298 1.00 1.00 H new ATOM 0 HG SER A 15 -9.047 -0.762 23.071 1.00 1.00 H new ATOM 220 N SER A 16 -9.242 -3.197 19.475 1.00 1.00 N ATOM 221 CA SER A 16 -9.592 -2.624 18.147 1.00 1.00 C ATOM 222 C SER A 16 -10.114 -1.199 18.342 1.00 1.00 C ATOM 223 O SER A 16 -10.866 -0.682 17.541 1.00 1.00 O ATOM 224 CB SER A 16 -10.690 -3.532 17.596 1.00 1.00 C ATOM 225 OG SER A 16 -10.409 -3.836 16.236 1.00 1.00 O ATOM 0 H SER A 16 -8.337 -3.664 19.528 1.00 1.00 H new ATOM 0 HA SER A 16 -8.741 -2.574 17.467 1.00 1.00 H new ATOM 0 HB2 SER A 16 -10.747 -4.450 18.182 1.00 1.00 H new ATOM 0 HB3 SER A 16 -11.660 -3.041 17.678 1.00 1.00 H new ATOM 0 HG SER A 16 -11.111 -4.420 15.880 1.00 1.00 H new ATOM 231 N PHE A 17 -9.718 -0.568 19.415 1.00 1.00 N ATOM 232 CA PHE A 17 -10.182 0.817 19.691 1.00 1.00 C ATOM 233 C PHE A 17 -8.980 1.735 19.918 1.00 1.00 C ATOM 234 O PHE A 17 -8.925 2.841 19.419 1.00 1.00 O ATOM 235 CB PHE A 17 -11.015 0.699 20.967 1.00 1.00 C ATOM 236 CG PHE A 17 -11.654 2.030 21.281 1.00 1.00 C ATOM 237 CD1 PHE A 17 -12.426 2.682 20.312 1.00 1.00 C ATOM 238 CD2 PHE A 17 -11.474 2.612 22.541 1.00 1.00 C ATOM 239 CE1 PHE A 17 -13.019 3.916 20.604 1.00 1.00 C ATOM 240 CE2 PHE A 17 -12.068 3.846 22.833 1.00 1.00 C ATOM 241 CZ PHE A 17 -12.840 4.498 21.864 1.00 1.00 C ATOM 0 H PHE A 17 -9.088 -0.958 20.116 1.00 1.00 H new ATOM 0 HA PHE A 17 -10.754 1.240 18.865 1.00 1.00 H new ATOM 0 HB2 PHE A 17 -11.783 -0.064 20.842 1.00 1.00 H new ATOM 0 HB3 PHE A 17 -10.384 0.383 21.797 1.00 1.00 H new ATOM 0 HD1 PHE A 17 -12.564 2.233 19.339 1.00 1.00 H new ATOM 0 HD2 PHE A 17 -10.877 2.110 23.288 1.00 1.00 H new ATOM 0 HE1 PHE A 17 -13.615 4.419 19.857 1.00 1.00 H new ATOM 0 HE2 PHE A 17 -11.931 4.295 23.806 1.00 1.00 H new ATOM 0 HZ PHE A 17 -13.297 5.450 22.089 1.00 1.00 H new ATOM 251 N THR A 18 -8.017 1.280 20.670 1.00 1.00 N ATOM 252 CA THR A 18 -6.811 2.117 20.935 1.00 1.00 C ATOM 253 C THR A 18 -6.365 2.824 19.652 1.00 1.00 C ATOM 254 O THR A 18 -5.964 3.971 19.672 1.00 1.00 O ATOM 255 CB THR A 18 -5.741 1.130 21.405 1.00 1.00 C ATOM 256 OG1 THR A 18 -5.377 0.282 20.325 1.00 1.00 O ATOM 257 CG2 THR A 18 -6.290 0.288 22.558 1.00 1.00 C ATOM 0 H THR A 18 -8.012 0.362 21.114 1.00 1.00 H new ATOM 0 HA THR A 18 -7.001 2.895 21.675 1.00 1.00 H new ATOM 0 HB THR A 18 -4.864 1.679 21.748 1.00 1.00 H new ATOM 0 HG1 THR A 18 -4.814 -0.448 20.658 1.00 1.00 H new ATOM 0 HG21 THR A 18 -5.526 -0.415 22.891 1.00 1.00 H new ATOM 0 HG22 THR A 18 -6.568 0.941 23.385 1.00 1.00 H new ATOM 0 HG23 THR A 18 -7.167 -0.263 22.220 1.00 1.00 H new ATOM 265 N THR A 19 -6.431 2.149 18.536 1.00 1.00 N ATOM 266 CA THR A 19 -6.011 2.786 17.255 1.00 1.00 C ATOM 267 C THR A 19 -6.707 4.137 17.088 1.00 1.00 C ATOM 268 O THR A 19 -6.107 5.112 16.680 1.00 1.00 O ATOM 269 CB THR A 19 -6.456 1.811 16.164 1.00 1.00 C ATOM 270 OG1 THR A 19 -6.154 2.361 14.889 1.00 1.00 O ATOM 271 CG2 THR A 19 -7.962 1.568 16.275 1.00 1.00 C ATOM 0 H THR A 19 -6.757 1.186 18.456 1.00 1.00 H new ATOM 0 HA THR A 19 -4.938 2.975 17.217 1.00 1.00 H new ATOM 0 HB THR A 19 -5.930 0.864 16.286 1.00 1.00 H new ATOM 0 HG1 THR A 19 -6.437 1.737 14.188 1.00 1.00 H new ATOM 0 HG21 THR A 19 -8.277 0.873 15.497 1.00 1.00 H new ATOM 0 HG22 THR A 19 -8.191 1.145 17.253 1.00 1.00 H new ATOM 0 HG23 THR A 19 -8.493 2.512 16.154 1.00 1.00 H new ATOM 279 N GLY A 20 -7.969 4.200 17.400 1.00 1.00 N ATOM 280 CA GLY A 20 -8.709 5.483 17.266 1.00 1.00 C ATOM 281 C GLY A 20 -8.119 6.515 18.226 1.00 1.00 C ATOM 282 O GLY A 20 -7.997 7.680 17.902 1.00 1.00 O ATOM 0 H GLY A 20 -8.522 3.415 17.743 1.00 1.00 H new ATOM 0 HA2 GLY A 20 -8.645 5.846 16.240 1.00 1.00 H new ATOM 0 HA3 GLY A 20 -9.766 5.330 17.485 1.00 1.00 H new ATOM 286 N ALA A 21 -7.751 6.098 19.408 1.00 1.00 N ATOM 287 CA ALA A 21 -7.169 7.054 20.389 1.00 1.00 C ATOM 288 C ALA A 21 -5.650 7.136 20.215 1.00 1.00 C ATOM 289 O ALA A 21 -4.994 7.981 20.792 1.00 1.00 O ATOM 290 CB ALA A 21 -7.522 6.477 21.761 1.00 1.00 C ATOM 0 H ALA A 21 -7.829 5.135 19.735 1.00 1.00 H new ATOM 0 HA ALA A 21 -7.556 8.065 20.259 1.00 1.00 H new ATOM 0 HB1 ALA A 21 -7.126 7.127 22.542 1.00 1.00 H new ATOM 0 HB2 ALA A 21 -8.605 6.409 21.859 1.00 1.00 H new ATOM 0 HB3 ALA A 21 -7.086 5.483 21.861 1.00 1.00 H new ATOM 296 N SER A 22 -5.086 6.263 19.427 1.00 1.00 N ATOM 297 CA SER A 22 -3.611 6.291 19.218 1.00 1.00 C ATOM 298 C SER A 22 -3.276 6.974 17.890 1.00 1.00 C ATOM 299 O SER A 22 -2.217 7.546 17.726 1.00 1.00 O ATOM 300 CB SER A 22 -3.186 4.823 19.190 1.00 1.00 C ATOM 301 OG SER A 22 -3.397 4.250 20.472 1.00 1.00 O ATOM 0 H SER A 22 -5.583 5.531 18.919 1.00 1.00 H new ATOM 0 HA SER A 22 -3.095 6.849 19.999 1.00 1.00 H new ATOM 0 HB2 SER A 22 -3.759 4.281 18.438 1.00 1.00 H new ATOM 0 HB3 SER A 22 -2.136 4.742 18.911 1.00 1.00 H new ATOM 0 HG SER A 22 -4.347 4.036 20.582 1.00 1.00 H new ATOM 307 N LYS A 23 -4.170 6.919 16.943 1.00 1.00 N ATOM 308 CA LYS A 23 -3.902 7.566 15.627 1.00 1.00 C ATOM 309 C LYS A 23 -5.119 7.423 14.707 1.00 1.00 C ATOM 310 O LYS A 23 -6.205 7.774 15.136 1.00 1.00 O ATOM 311 CB LYS A 23 -2.702 6.813 15.053 1.00 1.00 C ATOM 312 CG LYS A 23 -1.693 7.814 14.488 1.00 1.00 C ATOM 313 CD LYS A 23 -1.955 8.015 12.995 1.00 1.00 C ATOM 314 CE LYS A 23 -2.796 9.276 12.787 1.00 1.00 C ATOM 315 NZ LYS A 23 -3.744 8.930 11.692 1.00 1.00 N ATOM 316 OXT LYS A 23 -4.941 6.964 13.591 1.00 1.00 O ATOM 0 H LYS A 23 -5.075 6.454 17.022 1.00 1.00 H new ATOM 0 HA LYS A 23 -3.704 8.633 15.724 1.00 1.00 H new ATOM 0 HB2 LYS A 23 -2.234 6.208 15.829 1.00 1.00 H new ATOM 0 HB3 LYS A 23 -3.029 6.129 14.270 1.00 1.00 H new ATOM 0 HG2 LYS A 23 -1.775 8.765 15.014 1.00 1.00 H new ATOM 0 HG3 LYS A 23 -0.677 7.450 14.644 1.00 1.00 H new ATOM 0 HD2 LYS A 23 -1.010 8.103 12.458 1.00 1.00 H new ATOM 0 HD3 LYS A 23 -2.474 7.148 12.587 1.00 1.00 H new ATOM 0 HE2 LYS A 23 -3.328 9.550 13.698 1.00 1.00 H new ATOM 0 HE3 LYS A 23 -2.171 10.127 12.514 1.00 1.00 H new ATOM 0 HZ1 LYS A 23 -4.298 9.771 11.434 1.00 1.00 H new ATOM 0 HZ2 LYS A 23 -3.211 8.599 10.863 1.00 1.00 H new ATOM 0 HZ3 LYS A 23 -4.386 8.178 12.014 1.00 1.00 H new