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=-0.0156) 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 162:sc= -4.16 (180deg=-6.6!) USER MOD Single : A 8 SER OG : rot 77:sc= 0.827 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 -87:sc= 1.15 USER MOD Single : A 15 SER OG : rot 104:sc= 0.748 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot 130:sc= -0.74 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 11.604 -1.676 17.429 1.00 1.00 N ATOM 2 CA ASP A 1 10.215 -1.464 16.929 1.00 1.00 C ATOM 3 C ASP A 1 9.565 -2.807 16.586 1.00 1.00 C ATOM 4 O ASP A 1 8.412 -3.045 16.884 1.00 1.00 O ATOM 5 CB ASP A 1 10.373 -0.610 15.671 1.00 1.00 C ATOM 6 CG ASP A 1 8.996 -0.150 15.188 1.00 1.00 C ATOM 7 OD1 ASP A 1 8.216 0.290 16.016 1.00 1.00 O ATOM 8 OD2 ASP A 1 8.744 -0.249 13.998 1.00 1.00 O ATOM 0 H1 ASP A 1 12.004 -0.767 17.738 1.00 1.00 H new ATOM 0 H2 ASP A 1 11.587 -2.337 18.231 1.00 1.00 H new ATOM 0 H3 ASP A 1 12.191 -2.071 16.667 1.00 1.00 H new ATOM 0 HA ASP A 1 9.578 -0.983 17.672 1.00 1.00 H new ATOM 0 HB2 ASP A 1 11.003 0.254 15.882 1.00 1.00 H new ATOM 0 HB3 ASP A 1 10.871 -1.184 14.889 1.00 1.00 H new ATOM 14 N PHE A 2 10.297 -3.689 15.958 1.00 1.00 N ATOM 15 CA PHE A 2 9.716 -5.013 15.598 1.00 1.00 C ATOM 16 C PHE A 2 8.908 -5.566 16.773 1.00 1.00 C ATOM 17 O PHE A 2 7.787 -6.006 16.617 1.00 1.00 O ATOM 18 CB PHE A 2 10.916 -5.911 15.304 1.00 1.00 C ATOM 19 CG PHE A 2 10.428 -7.290 14.931 1.00 1.00 C ATOM 20 CD1 PHE A 2 9.274 -7.437 14.152 1.00 1.00 C ATOM 21 CD2 PHE A 2 11.128 -8.422 15.367 1.00 1.00 C ATOM 22 CE1 PHE A 2 8.819 -8.715 13.807 1.00 1.00 C ATOM 23 CE2 PHE A 2 10.673 -9.700 15.023 1.00 1.00 C ATOM 24 CZ PHE A 2 9.518 -9.847 14.243 1.00 1.00 C ATOM 0 H PHE A 2 11.268 -3.550 15.680 1.00 1.00 H new ATOM 0 HA PHE A 2 9.040 -4.949 14.745 1.00 1.00 H new ATOM 0 HB2 PHE A 2 11.509 -5.491 14.492 1.00 1.00 H new ATOM 0 HB3 PHE A 2 11.566 -5.967 16.177 1.00 1.00 H new ATOM 0 HD1 PHE A 2 8.734 -6.564 13.817 1.00 1.00 H new ATOM 0 HD2 PHE A 2 12.018 -8.309 15.968 1.00 1.00 H new ATOM 0 HE1 PHE A 2 7.929 -8.828 13.205 1.00 1.00 H new ATOM 0 HE2 PHE A 2 11.212 -10.573 15.359 1.00 1.00 H new ATOM 0 HZ PHE A 2 9.167 -10.834 13.978 1.00 1.00 H new ATOM 34 N LEU A 3 9.469 -5.543 17.950 1.00 1.00 N ATOM 35 CA LEU A 3 8.732 -6.062 19.135 1.00 1.00 C ATOM 36 C LEU A 3 7.399 -5.327 19.282 1.00 1.00 C ATOM 37 O LEU A 3 6.389 -5.911 19.621 1.00 1.00 O ATOM 38 CB LEU A 3 9.644 -5.769 20.326 1.00 1.00 C ATOM 39 CG LEU A 3 10.434 -7.028 20.686 1.00 1.00 C ATOM 40 CD1 LEU A 3 9.492 -8.069 21.290 1.00 1.00 C ATOM 41 CD2 LEU A 3 11.083 -7.600 19.423 1.00 1.00 C ATOM 0 H LEU A 3 10.405 -5.187 18.142 1.00 1.00 H new ATOM 0 HA LEU A 3 8.503 -7.124 19.052 1.00 1.00 H new ATOM 0 HB2 LEU A 3 10.327 -4.955 20.083 1.00 1.00 H new ATOM 0 HB3 LEU A 3 9.051 -5.443 21.180 1.00 1.00 H new ATOM 0 HG LEU A 3 11.207 -6.775 21.412 1.00 1.00 H new ATOM 0 HD11 LEU A 3 10.057 -8.966 21.546 1.00 1.00 H new ATOM 0 HD12 LEU A 3 9.029 -7.663 22.189 1.00 1.00 H new ATOM 0 HD13 LEU A 3 8.717 -8.322 20.566 1.00 1.00 H new ATOM 0 HD21 LEU A 3 11.647 -8.497 19.678 1.00 1.00 H new ATOM 0 HD22 LEU A 3 10.309 -7.851 18.698 1.00 1.00 H new ATOM 0 HD23 LEU A 3 11.756 -6.859 18.992 1.00 1.00 H new ATOM 53 N ASN A 4 7.386 -4.049 19.017 1.00 1.00 N ATOM 54 CA ASN A 4 6.120 -3.276 19.129 1.00 1.00 C ATOM 55 C ASN A 4 5.111 -3.782 18.097 1.00 1.00 C ATOM 56 O ASN A 4 3.941 -3.942 18.384 1.00 1.00 O ATOM 57 CB ASN A 4 6.517 -1.831 18.830 1.00 1.00 C ATOM 58 CG ASN A 4 6.097 -0.930 19.992 1.00 1.00 C ATOM 59 OD1 ASN A 4 4.953 -0.528 20.083 1.00 1.00 O ATOM 60 ND2 ASN A 4 6.981 -0.592 20.891 1.00 1.00 N ATOM 0 H ASN A 4 8.200 -3.507 18.727 1.00 1.00 H new ATOM 0 HA ASN A 4 5.653 -3.375 20.109 1.00 1.00 H new ATOM 0 HB2 ASN A 4 7.594 -1.764 18.676 1.00 1.00 H new ATOM 0 HB3 ASN A 4 6.042 -1.497 17.908 1.00 1.00 H new ATOM 0 HD21 ASN A 4 6.712 0.009 21.670 1.00 1.00 H new ATOM 0 HD22 ASN A 4 7.941 -0.929 20.815 1.00 1.00 H new ATOM 67 N SER A 5 5.558 -4.043 16.898 1.00 1.00 N ATOM 68 CA SER A 5 4.624 -4.549 15.853 1.00 1.00 C ATOM 69 C SER A 5 4.087 -5.920 16.266 1.00 1.00 C ATOM 70 O SER A 5 2.911 -6.199 16.145 1.00 1.00 O ATOM 71 CB SER A 5 5.467 -4.658 14.583 1.00 1.00 C ATOM 72 OG SER A 5 4.713 -4.181 13.476 1.00 1.00 O ATOM 0 H SER A 5 6.526 -3.928 16.598 1.00 1.00 H new ATOM 0 HA SER A 5 3.764 -3.896 15.707 1.00 1.00 H new ATOM 0 HB2 SER A 5 6.384 -4.078 14.690 1.00 1.00 H new ATOM 0 HB3 SER A 5 5.763 -5.694 14.417 1.00 1.00 H new ATOM 0 HG SER A 5 5.252 -4.248 12.660 1.00 1.00 H new ATOM 78 N ALA A 6 4.939 -6.774 16.765 1.00 1.00 N ATOM 79 CA ALA A 6 4.472 -8.120 17.199 1.00 1.00 C ATOM 80 C ALA A 6 3.399 -7.960 18.275 1.00 1.00 C ATOM 81 O ALA A 6 2.493 -8.759 18.395 1.00 1.00 O ATOM 82 CB ALA A 6 5.711 -8.807 17.774 1.00 1.00 C ATOM 0 H ALA A 6 5.936 -6.598 16.890 1.00 1.00 H new ATOM 0 HA ALA A 6 4.036 -8.698 16.384 1.00 1.00 H new ATOM 0 HB1 ALA A 6 5.446 -9.807 18.116 1.00 1.00 H new ATOM 0 HB2 ALA A 6 6.478 -8.878 17.003 1.00 1.00 H new ATOM 0 HB3 ALA A 6 6.093 -8.226 18.613 1.00 1.00 H new ATOM 88 N MET A 7 3.497 -6.919 19.056 1.00 1.00 N ATOM 89 CA MET A 7 2.489 -6.684 20.124 1.00 1.00 C ATOM 90 C MET A 7 1.232 -6.056 19.520 1.00 1.00 C ATOM 91 O MET A 7 0.121 -6.406 19.862 1.00 1.00 O ATOM 92 CB MET A 7 3.164 -5.712 21.092 1.00 1.00 C ATOM 93 CG MET A 7 3.475 -6.432 22.403 1.00 1.00 C ATOM 94 SD MET A 7 2.338 -5.862 23.691 1.00 1.00 S ATOM 95 CE MET A 7 0.818 -5.971 22.715 1.00 1.00 C ATOM 0 H MET A 7 4.236 -6.219 18.998 1.00 1.00 H new ATOM 0 HA MET A 7 2.181 -7.604 20.621 1.00 1.00 H new ATOM 0 HB2 MET A 7 4.082 -5.323 20.652 1.00 1.00 H new ATOM 0 HB3 MET A 7 2.513 -4.858 21.279 1.00 1.00 H new ATOM 0 HG2 MET A 7 3.379 -7.510 22.270 1.00 1.00 H new ATOM 0 HG3 MET A 7 4.505 -6.238 22.701 1.00 1.00 H new ATOM 0 HE1 MET A 7 -0.044 -5.975 23.383 1.00 1.00 H new ATOM 0 HE2 MET A 7 0.754 -5.114 22.045 1.00 1.00 H new ATOM 0 HE3 MET A 7 0.827 -6.890 22.129 1.00 1.00 H new ATOM 105 N SER A 8 1.405 -5.130 18.617 1.00 1.00 N ATOM 106 CA SER A 8 0.225 -4.478 17.981 1.00 1.00 C ATOM 107 C SER A 8 -0.776 -5.542 17.519 1.00 1.00 C ATOM 108 O SER A 8 -1.970 -5.323 17.512 1.00 1.00 O ATOM 109 CB SER A 8 0.794 -3.724 16.780 1.00 1.00 C ATOM 110 OG SER A 8 1.673 -2.705 17.237 1.00 1.00 O ATOM 0 H SER A 8 2.313 -4.797 18.292 1.00 1.00 H new ATOM 0 HA SER A 8 -0.305 -3.816 18.666 1.00 1.00 H new ATOM 0 HB2 SER A 8 1.327 -4.412 16.124 1.00 1.00 H new ATOM 0 HB3 SER A 8 -0.015 -3.287 16.195 1.00 1.00 H new ATOM 0 HG SER A 8 2.525 -3.106 17.508 1.00 1.00 H new ATOM 116 N SER A 9 -0.294 -6.692 17.133 1.00 1.00 N ATOM 117 CA SER A 9 -1.210 -7.773 16.670 1.00 1.00 C ATOM 118 C SER A 9 -1.972 -8.369 17.858 1.00 1.00 C ATOM 119 O SER A 9 -2.949 -9.072 17.691 1.00 1.00 O ATOM 120 CB SER A 9 -0.296 -8.822 16.040 1.00 1.00 C ATOM 121 OG SER A 9 -1.040 -9.594 15.106 1.00 1.00 O ATOM 0 H SER A 9 0.698 -6.930 17.118 1.00 1.00 H new ATOM 0 HA SER A 9 -1.958 -7.407 15.966 1.00 1.00 H new ATOM 0 HB2 SER A 9 0.543 -8.337 15.542 1.00 1.00 H new ATOM 0 HB3 SER A 9 0.122 -9.468 16.812 1.00 1.00 H new ATOM 0 HG SER A 9 -0.456 -10.267 14.699 1.00 1.00 H new ATOM 127 N LEU A 10 -1.532 -8.095 19.056 1.00 1.00 N ATOM 128 CA LEU A 10 -2.228 -8.648 20.250 1.00 1.00 C ATOM 129 C LEU A 10 -3.175 -7.602 20.846 1.00 1.00 C ATOM 130 O LEU A 10 -4.303 -7.897 21.186 1.00 1.00 O ATOM 131 CB LEU A 10 -1.108 -8.984 21.236 1.00 1.00 C ATOM 132 CG LEU A 10 -0.571 -10.383 20.944 1.00 1.00 C ATOM 133 CD1 LEU A 10 0.652 -10.654 21.823 1.00 1.00 C ATOM 134 CD2 LEU A 10 -1.655 -11.421 21.242 1.00 1.00 C ATOM 0 H LEU A 10 -0.720 -7.512 19.258 1.00 1.00 H new ATOM 0 HA LEU A 10 -2.836 -9.520 20.008 1.00 1.00 H new ATOM 0 HB2 LEU A 10 -0.305 -8.251 21.154 1.00 1.00 H new ATOM 0 HB3 LEU A 10 -1.483 -8.933 22.258 1.00 1.00 H new ATOM 0 HG LEU A 10 -0.286 -10.450 19.894 1.00 1.00 H new ATOM 0 HD11 LEU A 10 1.036 -11.653 21.615 1.00 1.00 H new ATOM 0 HD12 LEU A 10 1.425 -9.916 21.608 1.00 1.00 H new ATOM 0 HD13 LEU A 10 0.368 -10.586 22.873 1.00 1.00 H new ATOM 0 HD21 LEU A 10 -1.270 -12.419 21.033 1.00 1.00 H new ATOM 0 HD22 LEU A 10 -1.943 -11.355 22.291 1.00 1.00 H new ATOM 0 HD23 LEU A 10 -2.525 -11.229 20.614 1.00 1.00 H new ATOM 146 N TYR A 11 -2.725 -6.385 20.979 1.00 1.00 N ATOM 147 CA TYR A 11 -3.600 -5.326 21.556 1.00 1.00 C ATOM 148 C TYR A 11 -4.504 -4.735 20.473 1.00 1.00 C ATOM 149 O TYR A 11 -5.672 -4.487 20.690 1.00 1.00 O ATOM 150 CB TYR A 11 -2.640 -4.263 22.093 1.00 1.00 C ATOM 151 CG TYR A 11 -2.751 -4.195 23.598 1.00 1.00 C ATOM 152 CD1 TYR A 11 -2.388 -5.301 24.377 1.00 1.00 C ATOM 153 CD2 TYR A 11 -3.215 -3.027 24.214 1.00 1.00 C ATOM 154 CE1 TYR A 11 -2.489 -5.238 25.772 1.00 1.00 C ATOM 155 CE2 TYR A 11 -3.317 -2.964 25.609 1.00 1.00 C ATOM 156 CZ TYR A 11 -2.954 -4.070 26.388 1.00 1.00 C ATOM 157 OH TYR A 11 -3.055 -4.006 27.763 1.00 1.00 O ATOM 0 H TYR A 11 -1.789 -6.078 20.713 1.00 1.00 H new ATOM 0 HA TYR A 11 -4.254 -5.715 22.336 1.00 1.00 H new ATOM 0 HB2 TYR A 11 -1.617 -4.503 21.804 1.00 1.00 H new ATOM 0 HB3 TYR A 11 -2.875 -3.292 21.657 1.00 1.00 H new ATOM 0 HD1 TYR A 11 -2.030 -6.202 23.902 1.00 1.00 H new ATOM 0 HD2 TYR A 11 -3.494 -2.174 23.613 1.00 1.00 H new ATOM 0 HE1 TYR A 11 -2.208 -6.090 26.373 1.00 1.00 H new ATOM 0 HE2 TYR A 11 -3.675 -2.063 26.084 1.00 1.00 H new ATOM 0 HH TYR A 11 -3.393 -3.124 28.025 1.00 1.00 H new ATOM 167 N SER A 12 -3.970 -4.509 19.307 1.00 1.00 N ATOM 168 CA SER A 12 -4.793 -3.935 18.205 1.00 1.00 C ATOM 169 C SER A 12 -5.631 -5.032 17.543 1.00 1.00 C ATOM 170 O SER A 12 -6.373 -4.785 16.614 1.00 1.00 O ATOM 171 CB SER A 12 -3.782 -3.353 17.216 1.00 1.00 C ATOM 172 OG SER A 12 -3.721 -4.181 16.061 1.00 1.00 O ATOM 0 H SER A 12 -2.996 -4.697 19.068 1.00 1.00 H new ATOM 0 HA SER A 12 -5.492 -3.178 18.561 1.00 1.00 H new ATOM 0 HB2 SER A 12 -4.072 -2.340 16.936 1.00 1.00 H new ATOM 0 HB3 SER A 12 -2.799 -3.286 17.681 1.00 1.00 H new ATOM 0 HG SER A 12 -3.065 -4.895 16.205 1.00 1.00 H new ATOM 178 N GLY A 13 -5.516 -6.245 18.014 1.00 1.00 N ATOM 179 CA GLY A 13 -6.303 -7.356 17.412 1.00 1.00 C ATOM 180 C GLY A 13 -7.687 -7.419 18.062 1.00 1.00 C ATOM 181 O GLY A 13 -8.688 -7.591 17.394 1.00 1.00 O ATOM 0 H GLY A 13 -4.910 -6.513 18.790 1.00 1.00 H new ATOM 0 HA2 GLY A 13 -6.402 -7.204 16.337 1.00 1.00 H new ATOM 0 HA3 GLY A 13 -5.781 -8.302 17.553 1.00 1.00 H new ATOM 185 N TRP A 14 -7.754 -7.286 19.358 1.00 1.00 N ATOM 186 CA TRP A 14 -9.077 -7.345 20.043 1.00 1.00 C ATOM 187 C TRP A 14 -9.723 -5.958 20.084 1.00 1.00 C ATOM 188 O TRP A 14 -10.930 -5.828 20.093 1.00 1.00 O ATOM 189 CB TRP A 14 -8.774 -7.846 21.456 1.00 1.00 C ATOM 190 CG TRP A 14 -8.136 -6.759 22.260 1.00 1.00 C ATOM 191 CD1 TRP A 14 -6.820 -6.691 22.565 1.00 1.00 C ATOM 192 CD2 TRP A 14 -8.759 -5.594 22.876 1.00 1.00 C ATOM 193 NE1 TRP A 14 -6.594 -5.557 23.325 1.00 1.00 N ATOM 194 CE2 TRP A 14 -7.759 -4.848 23.545 1.00 1.00 C ATOM 195 CE3 TRP A 14 -10.081 -5.116 22.918 1.00 1.00 C ATOM 196 CZ2 TRP A 14 -8.059 -3.671 24.230 1.00 1.00 C ATOM 197 CZ3 TRP A 14 -10.386 -3.930 23.608 1.00 1.00 C ATOM 198 CH2 TRP A 14 -9.378 -3.210 24.263 1.00 1.00 C ATOM 0 H TRP A 14 -6.952 -7.139 19.971 1.00 1.00 H new ATOM 0 HA TRP A 14 -9.778 -7.998 19.524 1.00 1.00 H new ATOM 0 HB2 TRP A 14 -9.694 -8.174 21.939 1.00 1.00 H new ATOM 0 HB3 TRP A 14 -8.112 -8.711 21.410 1.00 1.00 H new ATOM 0 HD1 TRP A 14 -6.068 -7.405 22.264 1.00 1.00 H new ATOM 0 HE1 TRP A 14 -5.679 -5.279 23.679 1.00 1.00 H new ATOM 0 HE3 TRP A 14 -10.866 -5.663 22.417 1.00 1.00 H new ATOM 0 HZ2 TRP A 14 -7.278 -3.119 24.732 1.00 1.00 H new ATOM 0 HZ3 TRP A 14 -11.404 -3.571 23.634 1.00 1.00 H new ATOM 0 HH2 TRP A 14 -9.620 -2.300 24.792 1.00 1.00 H new ATOM 209 N SER A 15 -8.932 -4.922 20.110 1.00 1.00 N ATOM 210 CA SER A 15 -9.509 -3.552 20.150 1.00 1.00 C ATOM 211 C SER A 15 -9.505 -2.932 18.752 1.00 1.00 C ATOM 212 O SER A 15 -10.291 -2.056 18.451 1.00 1.00 O ATOM 213 CB SER A 15 -8.599 -2.759 21.086 1.00 1.00 C ATOM 214 OG SER A 15 -9.389 -1.886 21.882 1.00 1.00 O ATOM 0 H SER A 15 -7.913 -4.966 20.105 1.00 1.00 H new ATOM 0 HA SER A 15 -10.543 -3.555 20.494 1.00 1.00 H new ATOM 0 HB2 SER A 15 -8.033 -3.438 21.723 1.00 1.00 H new ATOM 0 HB3 SER A 15 -7.874 -2.186 20.508 1.00 1.00 H new ATOM 0 HG SER A 15 -9.470 -2.252 22.787 1.00 1.00 H new ATOM 220 N SER A 16 -8.621 -3.369 17.898 1.00 1.00 N ATOM 221 CA SER A 16 -8.568 -2.787 16.527 1.00 1.00 C ATOM 222 C SER A 16 -8.564 -1.262 16.627 1.00 1.00 C ATOM 223 O SER A 16 -8.947 -0.563 15.709 1.00 1.00 O ATOM 224 CB SER A 16 -9.838 -3.280 15.837 1.00 1.00 C ATOM 225 OG SER A 16 -9.597 -3.396 14.440 1.00 1.00 O ATOM 0 H SER A 16 -7.936 -4.100 18.089 1.00 1.00 H new ATOM 0 HA SER A 16 -7.675 -3.081 15.976 1.00 1.00 H new ATOM 0 HB2 SER A 16 -10.138 -4.244 16.248 1.00 1.00 H new ATOM 0 HB3 SER A 16 -10.658 -2.586 16.020 1.00 1.00 H new ATOM 0 HG SER A 16 -10.409 -3.714 13.993 1.00 1.00 H new ATOM 231 N PHE A 17 -8.136 -0.746 17.745 1.00 1.00 N ATOM 232 CA PHE A 17 -8.104 0.727 17.931 1.00 1.00 C ATOM 233 C PHE A 17 -6.762 1.150 18.532 1.00 1.00 C ATOM 234 O PHE A 17 -6.178 2.143 18.146 1.00 1.00 O ATOM 235 CB PHE A 17 -9.242 1.016 18.908 1.00 1.00 C ATOM 236 CG PHE A 17 -9.429 2.508 19.056 1.00 1.00 C ATOM 237 CD1 PHE A 17 -9.276 3.351 17.948 1.00 1.00 C ATOM 238 CD2 PHE A 17 -9.757 3.048 20.306 1.00 1.00 C ATOM 239 CE1 PHE A 17 -9.451 4.733 18.090 1.00 1.00 C ATOM 240 CE2 PHE A 17 -9.931 4.431 20.448 1.00 1.00 C ATOM 241 CZ PHE A 17 -9.779 5.272 19.340 1.00 1.00 C ATOM 0 H PHE A 17 -7.805 -1.288 18.543 1.00 1.00 H new ATOM 0 HA PHE A 17 -8.218 1.271 16.993 1.00 1.00 H new ATOM 0 HB2 PHE A 17 -10.165 0.559 18.550 1.00 1.00 H new ATOM 0 HB3 PHE A 17 -9.021 0.571 19.878 1.00 1.00 H new ATOM 0 HD1 PHE A 17 -9.023 2.935 16.984 1.00 1.00 H new ATOM 0 HD2 PHE A 17 -9.876 2.398 21.160 1.00 1.00 H new ATOM 0 HE1 PHE A 17 -9.333 5.383 17.236 1.00 1.00 H new ATOM 0 HE2 PHE A 17 -10.182 4.848 21.412 1.00 1.00 H new ATOM 0 HZ PHE A 17 -9.915 6.338 19.449 1.00 1.00 H new ATOM 251 N THR A 18 -6.272 0.398 19.478 1.00 1.00 N ATOM 252 CA THR A 18 -4.970 0.745 20.114 1.00 1.00 C ATOM 253 C THR A 18 -3.947 1.154 19.049 1.00 1.00 C ATOM 254 O THR A 18 -3.022 1.894 19.318 1.00 1.00 O ATOM 255 CB THR A 18 -4.523 -0.536 20.822 1.00 1.00 C ATOM 256 OG1 THR A 18 -4.380 -1.578 19.867 1.00 1.00 O ATOM 257 CG2 THR A 18 -5.569 -0.936 21.863 1.00 1.00 C ATOM 0 H THR A 18 -6.719 -0.445 19.839 1.00 1.00 H new ATOM 0 HA THR A 18 -5.060 1.585 20.803 1.00 1.00 H new ATOM 0 HB THR A 18 -3.568 -0.364 21.317 1.00 1.00 H new ATOM 0 HG1 THR A 18 -3.507 -2.008 19.981 1.00 1.00 H new ATOM 0 HG21 THR A 18 -5.250 -1.848 22.367 1.00 1.00 H new ATOM 0 HG22 THR A 18 -5.678 -0.136 22.595 1.00 1.00 H new ATOM 0 HG23 THR A 18 -6.525 -1.109 21.370 1.00 1.00 H new ATOM 265 N THR A 19 -4.104 0.678 17.845 1.00 1.00 N ATOM 266 CA THR A 19 -3.136 1.041 16.770 1.00 1.00 C ATOM 267 C THR A 19 -3.158 2.553 16.527 1.00 1.00 C ATOM 268 O THR A 19 -2.215 3.124 16.015 1.00 1.00 O ATOM 269 CB THR A 19 -3.616 0.285 15.529 1.00 1.00 C ATOM 270 OG1 THR A 19 -2.581 0.268 14.558 1.00 1.00 O ATOM 271 CG2 THR A 19 -4.852 0.974 14.949 1.00 1.00 C ATOM 0 H THR A 19 -4.859 0.055 17.558 1.00 1.00 H new ATOM 0 HA THR A 19 -2.111 0.779 17.031 1.00 1.00 H new ATOM 0 HB THR A 19 -3.873 -0.737 15.806 1.00 1.00 H new ATOM 0 HG1 THR A 19 -2.886 -0.217 13.763 1.00 1.00 H new ATOM 0 HG21 THR A 19 -5.190 0.432 14.066 1.00 1.00 H new ATOM 0 HG22 THR A 19 -5.647 0.984 15.695 1.00 1.00 H new ATOM 0 HG23 THR A 19 -4.602 1.998 14.672 1.00 1.00 H new ATOM 279 N GLY A 20 -4.228 3.205 16.891 1.00 1.00 N ATOM 280 CA GLY A 20 -4.311 4.677 16.683 1.00 1.00 C ATOM 281 C GLY A 20 -3.251 5.375 17.536 1.00 1.00 C ATOM 282 O GLY A 20 -2.588 6.291 17.091 1.00 1.00 O ATOM 0 H GLY A 20 -5.049 2.781 17.324 1.00 1.00 H new ATOM 0 HA2 GLY A 20 -4.160 4.915 15.630 1.00 1.00 H new ATOM 0 HA3 GLY A 20 -5.304 5.037 16.952 1.00 1.00 H new ATOM 286 N ALA A 21 -3.085 4.950 18.759 1.00 1.00 N ATOM 287 CA ALA A 21 -2.069 5.593 19.640 1.00 1.00 C ATOM 288 C ALA A 21 -0.688 4.975 19.400 1.00 1.00 C ATOM 289 O ALA A 21 0.324 5.640 19.502 1.00 1.00 O ATOM 290 CB ALA A 21 -2.543 5.307 21.066 1.00 1.00 C ATOM 0 H ALA A 21 -3.609 4.186 19.186 1.00 1.00 H new ATOM 0 HA ALA A 21 -1.975 6.662 19.447 1.00 1.00 H new ATOM 0 HB1 ALA A 21 -1.845 5.749 21.777 1.00 1.00 H new ATOM 0 HB2 ALA A 21 -3.533 5.738 21.214 1.00 1.00 H new ATOM 0 HB3 ALA A 21 -2.589 4.230 21.225 1.00 1.00 H new ATOM 296 N SER A 22 -0.636 3.709 19.086 1.00 1.00 N ATOM 297 CA SER A 22 0.683 3.058 18.842 1.00 1.00 C ATOM 298 C SER A 22 1.287 3.564 17.530 1.00 1.00 C ATOM 299 O SER A 22 2.487 3.704 17.398 1.00 1.00 O ATOM 300 CB SER A 22 0.382 1.563 18.750 1.00 1.00 C ATOM 301 OG SER A 22 0.135 1.052 20.053 1.00 1.00 O ATOM 0 H SER A 22 -1.447 3.099 18.988 1.00 1.00 H new ATOM 0 HA SER A 22 1.402 3.279 19.631 1.00 1.00 H new ATOM 0 HB2 SER A 22 -0.484 1.394 18.110 1.00 1.00 H new ATOM 0 HB3 SER A 22 1.222 1.039 18.295 1.00 1.00 H new ATOM 0 HG SER A 22 -0.060 0.093 19.997 1.00 1.00 H new ATOM 307 N LYS A 23 0.461 3.837 16.559 1.00 1.00 N ATOM 308 CA LYS A 23 0.981 4.332 15.255 1.00 1.00 C ATOM 309 C LYS A 23 0.809 5.850 15.158 1.00 1.00 C ATOM 310 O LYS A 23 0.392 6.443 16.139 1.00 1.00 O ATOM 311 CB LYS A 23 0.133 3.624 14.198 1.00 1.00 C ATOM 312 CG LYS A 23 0.474 2.133 14.190 1.00 1.00 C ATOM 313 CD LYS A 23 0.784 1.687 12.760 1.00 1.00 C ATOM 314 CE LYS A 23 2.039 0.812 12.762 1.00 1.00 C ATOM 315 NZ LYS A 23 1.539 -0.578 12.577 1.00 1.00 N ATOM 316 OXT LYS A 23 1.098 6.393 14.104 1.00 1.00 O ATOM 0 H LYS A 23 -0.553 3.738 16.613 1.00 1.00 H new ATOM 0 HA LYS A 23 2.044 4.127 15.128 1.00 1.00 H new ATOM 0 HB2 LYS A 23 -0.927 3.765 14.411 1.00 1.00 H new ATOM 0 HB3 LYS A 23 0.321 4.057 13.215 1.00 1.00 H new ATOM 0 HG2 LYS A 23 1.331 1.942 14.836 1.00 1.00 H new ATOM 0 HG3 LYS A 23 -0.360 1.556 14.589 1.00 1.00 H new ATOM 0 HD2 LYS A 23 -0.059 1.132 12.350 1.00 1.00 H new ATOM 0 HD3 LYS A 23 0.935 2.557 12.120 1.00 1.00 H new ATOM 0 HE2 LYS A 23 2.720 1.097 11.960 1.00 1.00 H new ATOM 0 HE3 LYS A 23 2.589 0.913 13.698 1.00 1.00 H new ATOM 0 HZ1 LYS A 23 2.343 -1.238 12.568 1.00 1.00 H new ATOM 0 HZ2 LYS A 23 0.899 -0.823 13.359 1.00 1.00 H new ATOM 0 HZ3 LYS A 23 1.026 -0.645 11.675 1.00 1.00 H new