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+ -175:sc= 0 (180deg=-0.0217) USER MOD Single : A 4 ASN : amide:sc= -0.185 K(o=-0.19,f=-2.2!) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 7 MET CE :methyl 143:sc= -5.01! (180deg=-10.6!) USER MOD Single : A 8 SER OG : rot 91:sc= 0.058 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 -160:sc= -0.649 USER MOD Single : A 15 SER OG : rot 180:sc= -0.996 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : 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 11.381 -1.059 17.758 1.00 1.00 N ATOM 2 CA ASP A 1 10.067 -0.895 17.070 1.00 1.00 C ATOM 3 C ASP A 1 9.498 -2.262 16.679 1.00 1.00 C ATOM 4 O ASP A 1 8.317 -2.513 16.811 1.00 1.00 O ATOM 5 CB ASP A 1 10.373 -0.065 15.820 1.00 1.00 C ATOM 6 CG ASP A 1 9.062 0.340 15.142 1.00 1.00 C ATOM 7 OD1 ASP A 1 8.309 1.083 15.749 1.00 1.00 O ATOM 8 OD2 ASP A 1 8.835 -0.098 14.027 1.00 1.00 O ATOM 0 H1 ASP A 1 11.716 -0.133 18.093 1.00 1.00 H new ATOM 0 H2 ASP A 1 11.271 -1.701 18.569 1.00 1.00 H new ATOM 0 H3 ASP A 1 12.074 -1.457 17.093 1.00 1.00 H new ATOM 0 HA ASP A 1 9.326 -0.414 17.708 1.00 1.00 H new ATOM 0 HB2 ASP A 1 10.944 0.823 16.091 1.00 1.00 H new ATOM 0 HB3 ASP A 1 10.989 -0.641 15.130 1.00 1.00 H new ATOM 14 N PHE A 2 10.326 -3.148 16.199 1.00 1.00 N ATOM 15 CA PHE A 2 9.828 -4.495 15.801 1.00 1.00 C ATOM 16 C PHE A 2 8.965 -5.092 16.915 1.00 1.00 C ATOM 17 O PHE A 2 7.881 -5.585 16.676 1.00 1.00 O ATOM 18 CB PHE A 2 11.084 -5.335 15.585 1.00 1.00 C ATOM 19 CG PHE A 2 10.695 -6.722 15.135 1.00 1.00 C ATOM 20 CD1 PHE A 2 9.970 -6.896 13.951 1.00 1.00 C ATOM 21 CD2 PHE A 2 11.063 -7.835 15.902 1.00 1.00 C ATOM 22 CE1 PHE A 2 9.611 -8.183 13.532 1.00 1.00 C ATOM 23 CE2 PHE A 2 10.704 -9.122 15.484 1.00 1.00 C ATOM 24 CZ PHE A 2 9.979 -9.296 14.299 1.00 1.00 C ATOM 0 H PHE A 2 11.326 -2.998 16.065 1.00 1.00 H new ATOM 0 HA PHE A 2 9.206 -4.457 14.906 1.00 1.00 H new ATOM 0 HB2 PHE A 2 11.724 -4.865 14.838 1.00 1.00 H new ATOM 0 HB3 PHE A 2 11.660 -5.390 16.509 1.00 1.00 H new ATOM 0 HD1 PHE A 2 9.687 -6.037 13.360 1.00 1.00 H new ATOM 0 HD2 PHE A 2 11.623 -7.700 16.815 1.00 1.00 H new ATOM 0 HE1 PHE A 2 9.051 -8.317 12.618 1.00 1.00 H new ATOM 0 HE2 PHE A 2 10.986 -9.980 16.076 1.00 1.00 H new ATOM 0 HZ PHE A 2 9.703 -10.289 13.976 1.00 1.00 H new ATOM 34 N LEU A 3 9.436 -5.051 18.131 1.00 1.00 N ATOM 35 CA LEU A 3 8.636 -5.617 19.254 1.00 1.00 C ATOM 36 C LEU A 3 7.266 -4.940 19.309 1.00 1.00 C ATOM 37 O LEU A 3 6.313 -5.485 19.827 1.00 1.00 O ATOM 38 CB LEU A 3 9.444 -5.307 20.512 1.00 1.00 C ATOM 39 CG LEU A 3 10.051 -6.601 21.056 1.00 1.00 C ATOM 40 CD1 LEU A 3 11.567 -6.582 20.850 1.00 1.00 C ATOM 41 CD2 LEU A 3 9.741 -6.719 22.547 1.00 1.00 C ATOM 0 H LEU A 3 10.337 -4.652 18.395 1.00 1.00 H new ATOM 0 HA LEU A 3 8.459 -6.687 19.143 1.00 1.00 H new ATOM 0 HB2 LEU A 3 10.233 -4.590 20.284 1.00 1.00 H new ATOM 0 HB3 LEU A 3 8.804 -4.848 21.265 1.00 1.00 H new ATOM 0 HG LEU A 3 9.625 -7.453 20.526 1.00 1.00 H new ATOM 0 HD11 LEU A 3 11.999 -7.505 21.238 1.00 1.00 H new ATOM 0 HD12 LEU A 3 11.789 -6.497 19.786 1.00 1.00 H new ATOM 0 HD13 LEU A 3 11.995 -5.731 21.379 1.00 1.00 H new ATOM 0 HD21 LEU A 3 10.173 -7.641 22.937 1.00 1.00 H new ATOM 0 HD22 LEU A 3 10.167 -5.867 23.076 1.00 1.00 H new ATOM 0 HD23 LEU A 3 8.661 -6.734 22.694 1.00 1.00 H new ATOM 53 N ASN A 4 7.161 -3.757 18.772 1.00 1.00 N ATOM 54 CA ASN A 4 5.851 -3.049 18.785 1.00 1.00 C ATOM 55 C ASN A 4 4.858 -3.775 17.876 1.00 1.00 C ATOM 56 O ASN A 4 3.681 -3.855 18.166 1.00 1.00 O ATOM 57 CB ASN A 4 6.150 -1.650 18.248 1.00 1.00 C ATOM 58 CG ASN A 4 5.428 -0.610 19.107 1.00 1.00 C ATOM 59 OD1 ASN A 4 4.495 -0.934 19.815 1.00 1.00 O ATOM 60 ND2 ASN A 4 5.820 0.633 19.075 1.00 1.00 N ATOM 0 H ASN A 4 7.925 -3.250 18.325 1.00 1.00 H new ATOM 0 HA ASN A 4 5.407 -3.013 19.780 1.00 1.00 H new ATOM 0 HB2 ASN A 4 7.224 -1.466 18.261 1.00 1.00 H new ATOM 0 HB3 ASN A 4 5.825 -1.570 17.211 1.00 1.00 H new ATOM 0 HD21 ASN A 4 5.344 1.333 19.644 1.00 1.00 H new ATOM 0 HD22 ASN A 4 6.603 0.906 18.481 1.00 1.00 H new ATOM 67 N SER A 5 5.323 -4.308 16.778 1.00 1.00 N ATOM 68 CA SER A 5 4.401 -5.032 15.856 1.00 1.00 C ATOM 69 C SER A 5 3.941 -6.340 16.502 1.00 1.00 C ATOM 70 O SER A 5 2.766 -6.645 16.541 1.00 1.00 O ATOM 71 CB SER A 5 5.226 -5.309 14.601 1.00 1.00 C ATOM 72 OG SER A 5 4.550 -6.268 13.798 1.00 1.00 O ATOM 0 H SER A 5 6.298 -4.274 16.480 1.00 1.00 H new ATOM 0 HA SER A 5 3.504 -4.456 15.627 1.00 1.00 H new ATOM 0 HB2 SER A 5 5.375 -4.387 14.039 1.00 1.00 H new ATOM 0 HB3 SER A 5 6.214 -5.679 14.875 1.00 1.00 H new ATOM 0 HG SER A 5 5.076 -6.447 12.991 1.00 1.00 H new ATOM 78 N ALA A 6 4.857 -7.115 17.016 1.00 1.00 N ATOM 79 CA ALA A 6 4.464 -8.398 17.664 1.00 1.00 C ATOM 80 C ALA A 6 3.350 -8.136 18.677 1.00 1.00 C ATOM 81 O ALA A 6 2.462 -8.944 18.868 1.00 1.00 O ATOM 82 CB ALA A 6 5.728 -8.891 18.367 1.00 1.00 C ATOM 0 H ALA A 6 5.857 -6.916 17.015 1.00 1.00 H new ATOM 0 HA ALA A 6 4.089 -9.133 16.952 1.00 1.00 H new ATOM 0 HB1 ALA A 6 5.520 -9.835 18.870 1.00 1.00 H new ATOM 0 HB2 ALA A 6 6.519 -9.038 17.632 1.00 1.00 H new ATOM 0 HB3 ALA A 6 6.048 -8.152 19.101 1.00 1.00 H new ATOM 88 N MET A 7 3.388 -7.004 19.322 1.00 1.00 N ATOM 89 CA MET A 7 2.333 -6.670 20.318 1.00 1.00 C ATOM 90 C MET A 7 1.123 -6.058 19.609 1.00 1.00 C ATOM 91 O MET A 7 -0.007 -6.422 19.858 1.00 1.00 O ATOM 92 CB MET A 7 2.978 -5.647 21.248 1.00 1.00 C ATOM 93 CG MET A 7 2.568 -5.941 22.690 1.00 1.00 C ATOM 94 SD MET A 7 2.137 -4.393 23.522 1.00 1.00 S ATOM 95 CE MET A 7 0.917 -3.820 22.316 1.00 1.00 C ATOM 0 H MET A 7 4.108 -6.292 19.201 1.00 1.00 H new ATOM 0 HA MET A 7 1.980 -7.547 20.860 1.00 1.00 H new ATOM 0 HB2 MET A 7 4.063 -5.685 21.152 1.00 1.00 H new ATOM 0 HB3 MET A 7 2.669 -4.640 20.969 1.00 1.00 H new ATOM 0 HG2 MET A 7 1.718 -6.624 22.706 1.00 1.00 H new ATOM 0 HG3 MET A 7 3.384 -6.435 23.218 1.00 1.00 H new ATOM 0 HE1 MET A 7 0.098 -3.322 22.835 1.00 1.00 H new ATOM 0 HE2 MET A 7 1.388 -3.120 21.626 1.00 1.00 H new ATOM 0 HE3 MET A 7 0.528 -4.672 21.759 1.00 1.00 H new ATOM 105 N SER A 8 1.359 -5.129 18.725 1.00 1.00 N ATOM 106 CA SER A 8 0.227 -4.489 17.995 1.00 1.00 C ATOM 107 C SER A 8 -0.656 -5.559 17.350 1.00 1.00 C ATOM 108 O SER A 8 -1.840 -5.366 17.151 1.00 1.00 O ATOM 109 CB SER A 8 0.891 -3.624 16.923 1.00 1.00 C ATOM 110 OG SER A 8 1.148 -2.331 17.454 1.00 1.00 O ATOM 0 H SER A 8 2.286 -4.785 18.476 1.00 1.00 H new ATOM 0 HA SER A 8 -0.414 -3.903 18.654 1.00 1.00 H new ATOM 0 HB2 SER A 8 1.822 -4.085 16.592 1.00 1.00 H new ATOM 0 HB3 SER A 8 0.245 -3.549 16.049 1.00 1.00 H new ATOM 0 HG SER A 8 2.045 -2.312 17.848 1.00 1.00 H new ATOM 116 N SER A 9 -0.089 -6.687 17.022 1.00 1.00 N ATOM 117 CA SER A 9 -0.893 -7.773 16.388 1.00 1.00 C ATOM 118 C SER A 9 -1.804 -8.437 17.424 1.00 1.00 C ATOM 119 O SER A 9 -2.769 -9.091 17.085 1.00 1.00 O ATOM 120 CB SER A 9 0.141 -8.771 15.867 1.00 1.00 C ATOM 121 OG SER A 9 -0.517 -9.972 15.488 1.00 1.00 O ATOM 0 H SER A 9 0.897 -6.905 17.165 1.00 1.00 H new ATOM 0 HA SER A 9 -1.540 -7.399 15.595 1.00 1.00 H new ATOM 0 HB2 SER A 9 0.673 -8.349 15.014 1.00 1.00 H new ATOM 0 HB3 SER A 9 0.885 -8.977 16.637 1.00 1.00 H new ATOM 0 HG SER A 9 0.142 -10.614 15.152 1.00 1.00 H new ATOM 127 N LEU A 10 -1.503 -8.276 18.683 1.00 1.00 N ATOM 128 CA LEU A 10 -2.348 -8.901 19.736 1.00 1.00 C ATOM 129 C LEU A 10 -3.126 -7.828 20.502 1.00 1.00 C ATOM 130 O LEU A 10 -4.274 -8.014 20.855 1.00 1.00 O ATOM 131 CB LEU A 10 -1.361 -9.614 20.660 1.00 1.00 C ATOM 132 CG LEU A 10 -1.382 -11.112 20.374 1.00 1.00 C ATOM 133 CD1 LEU A 10 -0.391 -11.821 21.298 1.00 1.00 C ATOM 134 CD2 LEU A 10 -2.789 -11.660 20.617 1.00 1.00 C ATOM 0 H LEU A 10 -0.708 -7.738 19.027 1.00 1.00 H new ATOM 0 HA LEU A 10 -3.087 -9.586 19.320 1.00 1.00 H new ATOM 0 HB2 LEU A 10 -0.356 -9.219 20.510 1.00 1.00 H new ATOM 0 HB3 LEU A 10 -1.624 -9.429 21.702 1.00 1.00 H new ATOM 0 HG LEU A 10 -1.100 -11.287 19.336 1.00 1.00 H new ATOM 0 HD11 LEU A 10 -0.405 -12.892 21.094 1.00 1.00 H new ATOM 0 HD12 LEU A 10 0.612 -11.432 21.123 1.00 1.00 H new ATOM 0 HD13 LEU A 10 -0.672 -11.646 22.336 1.00 1.00 H new ATOM 0 HD21 LEU A 10 -2.803 -12.731 20.412 1.00 1.00 H new ATOM 0 HD22 LEU A 10 -3.073 -11.485 21.655 1.00 1.00 H new ATOM 0 HD23 LEU A 10 -3.495 -11.155 19.957 1.00 1.00 H new ATOM 146 N TYR A 11 -2.512 -6.707 20.762 1.00 1.00 N ATOM 147 CA TYR A 11 -3.219 -5.626 21.504 1.00 1.00 C ATOM 148 C TYR A 11 -4.112 -4.829 20.552 1.00 1.00 C ATOM 149 O TYR A 11 -5.213 -4.441 20.891 1.00 1.00 O ATOM 150 CB TYR A 11 -2.109 -4.738 22.066 1.00 1.00 C ATOM 151 CG TYR A 11 -1.969 -4.984 23.548 1.00 1.00 C ATOM 152 CD1 TYR A 11 -1.490 -6.215 24.010 1.00 1.00 C ATOM 153 CD2 TYR A 11 -2.314 -3.979 24.461 1.00 1.00 C ATOM 154 CE1 TYR A 11 -1.354 -6.441 25.385 1.00 1.00 C ATOM 155 CE2 TYR A 11 -2.181 -4.207 25.835 1.00 1.00 C ATOM 156 CZ TYR A 11 -1.700 -5.438 26.298 1.00 1.00 C ATOM 157 OH TYR A 11 -1.567 -5.662 27.653 1.00 1.00 O ATOM 0 H TYR A 11 -1.552 -6.493 20.493 1.00 1.00 H new ATOM 0 HA TYR A 11 -3.863 -6.019 22.290 1.00 1.00 H new ATOM 0 HB2 TYR A 11 -1.167 -4.951 21.561 1.00 1.00 H new ATOM 0 HB3 TYR A 11 -2.339 -3.689 21.881 1.00 1.00 H new ATOM 0 HD1 TYR A 11 -1.225 -6.990 23.306 1.00 1.00 H new ATOM 0 HD2 TYR A 11 -2.683 -3.029 24.104 1.00 1.00 H new ATOM 0 HE1 TYR A 11 -0.982 -7.390 25.742 1.00 1.00 H new ATOM 0 HE2 TYR A 11 -2.449 -3.433 26.539 1.00 1.00 H new ATOM 0 HH TYR A 11 -1.850 -4.863 28.146 1.00 1.00 H new ATOM 167 N SER A 12 -3.645 -4.584 19.362 1.00 1.00 N ATOM 168 CA SER A 12 -4.464 -3.813 18.385 1.00 1.00 C ATOM 169 C SER A 12 -5.552 -4.709 17.790 1.00 1.00 C ATOM 170 O SER A 12 -6.427 -4.254 17.081 1.00 1.00 O ATOM 171 CB SER A 12 -3.481 -3.372 17.303 1.00 1.00 C ATOM 172 OG SER A 12 -3.875 -2.103 16.799 1.00 1.00 O ATOM 0 H SER A 12 -2.731 -4.884 19.022 1.00 1.00 H new ATOM 0 HA SER A 12 -4.967 -2.963 18.846 1.00 1.00 H new ATOM 0 HB2 SER A 12 -2.472 -3.316 17.713 1.00 1.00 H new ATOM 0 HB3 SER A 12 -3.457 -4.105 16.497 1.00 1.00 H new ATOM 0 HG SER A 12 -3.465 -1.958 15.920 1.00 1.00 H new ATOM 178 N GLY A 13 -5.503 -5.982 18.075 1.00 1.00 N ATOM 179 CA GLY A 13 -6.531 -6.907 17.527 1.00 1.00 C ATOM 180 C GLY A 13 -7.787 -6.849 18.397 1.00 1.00 C ATOM 181 O GLY A 13 -8.895 -6.938 17.908 1.00 1.00 O ATOM 0 H GLY A 13 -4.795 -6.420 18.664 1.00 1.00 H new ATOM 0 HA2 GLY A 13 -6.774 -6.631 16.501 1.00 1.00 H new ATOM 0 HA3 GLY A 13 -6.142 -7.925 17.500 1.00 1.00 H new ATOM 185 N TRP A 14 -7.626 -6.706 19.684 1.00 1.00 N ATOM 186 CA TRP A 14 -8.815 -6.649 20.579 1.00 1.00 C ATOM 187 C TRP A 14 -9.320 -5.211 20.718 1.00 1.00 C ATOM 188 O TRP A 14 -10.499 -4.974 20.888 1.00 1.00 O ATOM 189 CB TRP A 14 -8.326 -7.186 21.927 1.00 1.00 C ATOM 190 CG TRP A 14 -7.486 -6.159 22.619 1.00 1.00 C ATOM 191 CD1 TRP A 14 -6.134 -6.124 22.601 1.00 1.00 C ATOM 192 CD2 TRP A 14 -7.915 -5.033 23.439 1.00 1.00 C ATOM 193 NE1 TRP A 14 -5.706 -5.047 23.356 1.00 1.00 N ATOM 194 CE2 TRP A 14 -6.765 -4.344 23.893 1.00 1.00 C ATOM 195 CE3 TRP A 14 -9.176 -4.547 23.828 1.00 1.00 C ATOM 196 CZ2 TRP A 14 -6.863 -3.212 24.705 1.00 1.00 C ATOM 197 CZ3 TRP A 14 -9.278 -3.409 24.645 1.00 1.00 C ATOM 198 CH2 TRP A 14 -8.124 -2.743 25.082 1.00 1.00 C ATOM 0 H TRP A 14 -6.724 -6.626 20.153 1.00 1.00 H new ATOM 0 HA TRP A 14 -9.649 -7.232 20.187 1.00 1.00 H new ATOM 0 HB2 TRP A 14 -9.179 -7.450 22.552 1.00 1.00 H new ATOM 0 HB3 TRP A 14 -7.748 -8.097 21.775 1.00 1.00 H new ATOM 0 HD1 TRP A 14 -5.494 -6.822 22.082 1.00 1.00 H new ATOM 0 HE1 TRP A 14 -4.726 -4.802 23.499 1.00 1.00 H new ATOM 0 HE3 TRP A 14 -10.071 -5.052 23.497 1.00 1.00 H new ATOM 0 HZ2 TRP A 14 -5.971 -2.703 25.039 1.00 1.00 H new ATOM 0 HZ3 TRP A 14 -10.251 -3.045 24.938 1.00 1.00 H new ATOM 0 HH2 TRP A 14 -8.210 -1.868 25.710 1.00 1.00 H new ATOM 209 N SER A 15 -8.443 -4.250 20.647 1.00 1.00 N ATOM 210 CA SER A 15 -8.886 -2.837 20.779 1.00 1.00 C ATOM 211 C SER A 15 -8.764 -2.106 19.439 1.00 1.00 C ATOM 212 O SER A 15 -9.487 -1.169 19.169 1.00 1.00 O ATOM 213 CB SER A 15 -7.944 -2.219 21.810 1.00 1.00 C ATOM 214 OG SER A 15 -8.258 -0.842 21.968 1.00 1.00 O ATOM 0 H SER A 15 -7.442 -4.382 20.504 1.00 1.00 H new ATOM 0 HA SER A 15 -9.930 -2.765 21.082 1.00 1.00 H new ATOM 0 HB2 SER A 15 -8.040 -2.737 22.764 1.00 1.00 H new ATOM 0 HB3 SER A 15 -6.909 -2.333 21.488 1.00 1.00 H new ATOM 0 HG SER A 15 -7.656 -0.443 22.630 1.00 1.00 H new ATOM 220 N SER A 16 -7.847 -2.513 18.603 1.00 1.00 N ATOM 221 CA SER A 16 -7.684 -1.817 17.293 1.00 1.00 C ATOM 222 C SER A 16 -7.659 -0.305 17.523 1.00 1.00 C ATOM 223 O SER A 16 -7.969 0.477 16.646 1.00 1.00 O ATOM 224 CB SER A 16 -8.910 -2.216 16.472 1.00 1.00 C ATOM 225 OG SER A 16 -8.499 -2.578 15.160 1.00 1.00 O ATOM 0 H SER A 16 -7.208 -3.291 18.768 1.00 1.00 H new ATOM 0 HA SER A 16 -6.758 -2.087 16.785 1.00 1.00 H new ATOM 0 HB2 SER A 16 -9.425 -3.051 16.948 1.00 1.00 H new ATOM 0 HB3 SER A 16 -9.618 -1.388 16.428 1.00 1.00 H new ATOM 0 HG SER A 16 -9.283 -2.836 14.631 1.00 1.00 H new ATOM 231 N PHE A 17 -7.296 0.107 18.708 1.00 1.00 N ATOM 232 CA PHE A 17 -7.252 1.560 19.022 1.00 1.00 C ATOM 233 C PHE A 17 -5.867 1.940 19.543 1.00 1.00 C ATOM 234 O PHE A 17 -5.333 2.984 19.228 1.00 1.00 O ATOM 235 CB PHE A 17 -8.298 1.747 20.116 1.00 1.00 C ATOM 236 CG PHE A 17 -8.388 3.207 20.489 1.00 1.00 C ATOM 237 CD1 PHE A 17 -9.040 4.108 19.639 1.00 1.00 C ATOM 238 CD2 PHE A 17 -7.821 3.660 21.686 1.00 1.00 C ATOM 239 CE1 PHE A 17 -9.124 5.462 19.986 1.00 1.00 C ATOM 240 CE2 PHE A 17 -7.903 5.013 22.033 1.00 1.00 C ATOM 241 CZ PHE A 17 -8.555 5.915 21.183 1.00 1.00 C ATOM 0 H PHE A 17 -7.026 -0.507 19.476 1.00 1.00 H new ATOM 0 HA PHE A 17 -7.449 2.183 18.150 1.00 1.00 H new ATOM 0 HB2 PHE A 17 -9.268 1.390 19.770 1.00 1.00 H new ATOM 0 HB3 PHE A 17 -8.033 1.154 20.991 1.00 1.00 H new ATOM 0 HD1 PHE A 17 -9.478 3.759 18.716 1.00 1.00 H new ATOM 0 HD2 PHE A 17 -7.320 2.964 22.343 1.00 1.00 H new ATOM 0 HE1 PHE A 17 -9.628 6.157 19.331 1.00 1.00 H new ATOM 0 HE2 PHE A 17 -7.464 5.362 22.956 1.00 1.00 H new ATOM 0 HZ PHE A 17 -8.619 6.959 21.450 1.00 1.00 H new ATOM 251 N THR A 18 -5.291 1.095 20.347 1.00 1.00 N ATOM 252 CA THR A 18 -3.941 1.388 20.908 1.00 1.00 C ATOM 253 C THR A 18 -2.968 1.791 19.792 1.00 1.00 C ATOM 254 O THR A 18 -1.950 2.406 20.039 1.00 1.00 O ATOM 255 CB THR A 18 -3.492 0.079 21.562 1.00 1.00 C ATOM 256 OG1 THR A 18 -3.205 -0.878 20.552 1.00 1.00 O ATOM 257 CG2 THR A 18 -4.602 -0.451 22.472 1.00 1.00 C ATOM 0 H THR A 18 -5.698 0.208 20.643 1.00 1.00 H new ATOM 0 HA THR A 18 -3.964 2.215 21.617 1.00 1.00 H new ATOM 0 HB THR A 18 -2.597 0.260 22.157 1.00 1.00 H new ATOM 0 HG1 THR A 18 -2.916 -1.717 20.969 1.00 1.00 H new ATOM 0 HG21 THR A 18 -4.278 -1.383 22.936 1.00 1.00 H new ATOM 0 HG22 THR A 18 -4.819 0.284 23.247 1.00 1.00 H new ATOM 0 HG23 THR A 18 -5.501 -0.632 21.882 1.00 1.00 H new ATOM 265 N THR A 19 -3.271 1.448 18.570 1.00 1.00 N ATOM 266 CA THR A 19 -2.357 1.810 17.444 1.00 1.00 C ATOM 267 C THR A 19 -2.342 3.328 17.231 1.00 1.00 C ATOM 268 O THR A 19 -1.434 3.870 16.632 1.00 1.00 O ATOM 269 CB THR A 19 -2.939 1.099 16.219 1.00 1.00 C ATOM 270 OG1 THR A 19 -1.963 1.061 15.188 1.00 1.00 O ATOM 271 CG2 THR A 19 -4.177 1.851 15.722 1.00 1.00 C ATOM 0 H THR A 19 -4.110 0.934 18.301 1.00 1.00 H new ATOM 0 HA THR A 19 -1.327 1.512 17.639 1.00 1.00 H new ATOM 0 HB THR A 19 -3.222 0.083 16.493 1.00 1.00 H new ATOM 0 HG1 THR A 19 -2.333 0.605 14.404 1.00 1.00 H new ATOM 0 HG21 THR A 19 -4.587 1.341 14.850 1.00 1.00 H new ATOM 0 HG22 THR A 19 -4.927 1.879 16.512 1.00 1.00 H new ATOM 0 HG23 THR A 19 -3.899 2.869 15.449 1.00 1.00 H new ATOM 279 N GLY A 20 -3.342 4.016 17.708 1.00 1.00 N ATOM 280 CA GLY A 20 -3.386 5.492 17.524 1.00 1.00 C ATOM 281 C GLY A 20 -2.190 6.141 18.223 1.00 1.00 C ATOM 282 O GLY A 20 -1.550 7.023 17.687 1.00 1.00 O ATOM 0 H GLY A 20 -4.131 3.619 18.218 1.00 1.00 H new ATOM 0 HA2 GLY A 20 -3.373 5.735 16.462 1.00 1.00 H new ATOM 0 HA3 GLY A 20 -4.316 5.890 17.931 1.00 1.00 H new ATOM 286 N ALA A 21 -1.886 5.717 19.420 1.00 1.00 N ATOM 287 CA ALA A 21 -0.732 6.318 20.151 1.00 1.00 C ATOM 288 C ALA A 21 0.592 5.824 19.563 1.00 1.00 C ATOM 289 O ALA A 21 1.564 6.551 19.501 1.00 1.00 O ATOM 290 CB ALA A 21 -0.888 5.841 21.595 1.00 1.00 C ATOM 0 H ALA A 21 -2.385 4.983 19.923 1.00 1.00 H new ATOM 0 HA ALA A 21 -0.721 7.405 20.077 1.00 1.00 H new ATOM 0 HB1 ALA A 21 -0.075 6.241 22.200 1.00 1.00 H new ATOM 0 HB2 ALA A 21 -1.841 6.189 21.992 1.00 1.00 H new ATOM 0 HB3 ALA A 21 -0.859 4.752 21.623 1.00 1.00 H new ATOM 296 N SER A 22 0.641 4.593 19.133 1.00 1.00 N ATOM 297 CA SER A 22 1.906 4.056 18.553 1.00 1.00 C ATOM 298 C SER A 22 2.197 4.719 17.205 1.00 1.00 C ATOM 299 O SER A 22 3.334 4.965 16.855 1.00 1.00 O ATOM 300 CB SER A 22 1.652 2.562 18.373 1.00 1.00 C ATOM 301 OG SER A 22 1.597 1.938 19.650 1.00 1.00 O ATOM 0 H SER A 22 -0.139 3.936 19.158 1.00 1.00 H new ATOM 0 HA SER A 22 2.768 4.250 19.191 1.00 1.00 H new ATOM 0 HB2 SER A 22 0.717 2.402 17.837 1.00 1.00 H new ATOM 0 HB3 SER A 22 2.444 2.116 17.771 1.00 1.00 H new ATOM 0 HG SER A 22 1.432 0.978 19.538 1.00 1.00 H new ATOM 307 N LYS A 23 1.177 5.010 16.448 1.00 1.00 N ATOM 308 CA LYS A 23 1.392 5.656 15.124 1.00 1.00 C ATOM 309 C LYS A 23 1.004 7.135 15.190 1.00 1.00 C ATOM 310 O LYS A 23 1.878 7.966 15.007 1.00 1.00 O ATOM 311 CB LYS A 23 0.477 4.899 14.160 1.00 1.00 C ATOM 312 CG LYS A 23 1.159 4.775 12.796 1.00 1.00 C ATOM 313 CD LYS A 23 1.035 6.102 12.041 1.00 1.00 C ATOM 314 CE LYS A 23 -0.352 6.198 11.401 1.00 1.00 C ATOM 315 NZ LYS A 23 -0.226 7.265 10.370 1.00 1.00 N ATOM 316 OXT LYS A 23 -0.162 7.412 15.424 1.00 1.00 O ATOM 0 H LYS A 23 0.203 4.828 16.689 1.00 1.00 H new ATOM 0 HA LYS A 23 2.434 5.617 14.808 1.00 1.00 H new ATOM 0 HB2 LYS A 23 0.253 3.909 14.557 1.00 1.00 H new ATOM 0 HB3 LYS A 23 -0.473 5.424 14.057 1.00 1.00 H new ATOM 0 HG2 LYS A 23 2.210 4.514 12.925 1.00 1.00 H new ATOM 0 HG3 LYS A 23 0.700 3.972 12.219 1.00 1.00 H new ATOM 0 HD2 LYS A 23 1.191 6.937 12.724 1.00 1.00 H new ATOM 0 HD3 LYS A 23 1.807 6.170 11.274 1.00 1.00 H new ATOM 0 HE2 LYS A 23 -0.647 5.249 10.953 1.00 1.00 H new ATOM 0 HE3 LYS A 23 -1.112 6.451 12.141 1.00 1.00 H new ATOM 0 HZ1 LYS A 23 -1.138 7.390 9.886 1.00 1.00 H new ATOM 0 HZ2 LYS A 23 0.049 8.158 10.826 1.00 1.00 H new ATOM 0 HZ3 LYS A 23 0.499 6.993 9.676 1.00 1.00 H new