USER MOD reduce.3.24.130724 H: found=0, std=0, add=260, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 258 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 SER N :NH3+ 150:sc= 0.0501 (180deg=0) USER MOD Single : A 1 SER OG : rot -109:sc= 1.31 USER MOD Single : A 2 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot 58:sc= 0.864 USER MOD Single : A 6 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ -170:sc= 0.83 (180deg=0.762) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 11.159 4.042 7.550 1.00 0.00 N ATOM 2 CA SER A 1 12.108 5.072 7.937 1.00 0.00 C ATOM 3 C SER A 1 13.295 5.078 6.973 1.00 0.00 C ATOM 4 O SER A 1 13.666 4.037 6.432 1.00 0.00 O ATOM 5 CB SER A 1 12.591 4.863 9.374 1.00 0.00 C ATOM 6 OG SER A 1 13.607 5.794 9.736 1.00 0.00 O ATOM 0 H1 SER A 1 10.666 3.689 8.395 1.00 0.00 H new ATOM 0 H2 SER A 1 10.465 4.441 6.886 1.00 0.00 H new ATOM 0 H3 SER A 1 11.665 3.258 7.091 1.00 0.00 H new ATOM 0 HA SER A 1 11.605 6.038 7.889 1.00 0.00 H new ATOM 0 HB2 SER A 1 11.748 4.962 10.058 1.00 0.00 H new ATOM 0 HB3 SER A 1 12.973 3.848 9.484 1.00 0.00 H new ATOM 0 HG SER A 1 14.465 5.328 9.814 1.00 0.00 H new ATOM 12 N MET A 2 13.860 6.262 6.787 1.00 0.00 N ATOM 13 CA MET A 2 15.066 6.399 5.988 1.00 0.00 C ATOM 14 C MET A 2 16.316 6.152 6.835 1.00 0.00 C ATOM 15 O MET A 2 17.363 5.779 6.308 1.00 0.00 O ATOM 16 CB MET A 2 15.124 7.806 5.390 1.00 0.00 C ATOM 17 CG MET A 2 13.996 8.020 4.379 1.00 0.00 C ATOM 18 SD MET A 2 14.083 9.672 3.707 1.00 0.00 S ATOM 19 CE MET A 2 12.679 9.632 2.606 1.00 0.00 C ATOM 0 H MET A 2 13.505 7.135 7.176 1.00 0.00 H new ATOM 0 HA MET A 2 15.038 5.656 5.191 1.00 0.00 H new ATOM 0 HB2 MET A 2 15.049 8.547 6.186 1.00 0.00 H new ATOM 0 HB3 MET A 2 16.087 7.958 4.903 1.00 0.00 H new ATOM 0 HG2 MET A 2 14.073 7.287 3.576 1.00 0.00 H new ATOM 0 HG3 MET A 2 13.031 7.865 4.861 1.00 0.00 H new ATOM 0 HE1 MET A 2 12.586 10.593 2.100 1.00 0.00 H new ATOM 0 HE2 MET A 2 12.820 8.845 1.866 1.00 0.00 H new ATOM 0 HE3 MET A 2 11.773 9.434 3.179 1.00 0.00 H new ATOM 29 N TRP A 3 16.164 6.368 8.133 1.00 0.00 N ATOM 30 CA TRP A 3 17.281 6.223 9.051 1.00 0.00 C ATOM 31 C TRP A 3 17.106 4.902 9.804 1.00 0.00 C ATOM 32 O TRP A 3 15.986 4.517 10.136 1.00 0.00 O ATOM 33 CB TRP A 3 17.386 7.432 9.983 1.00 0.00 C ATOM 34 CG TRP A 3 16.142 7.666 10.841 1.00 0.00 C ATOM 35 CD1 TRP A 3 15.894 7.210 12.077 1.00 0.00 C ATOM 36 CD2 TRP A 3 14.978 8.438 10.476 1.00 0.00 C ATOM 37 NE1 TRP A 3 14.660 7.629 12.532 1.00 0.00 N ATOM 38 CE2 TRP A 3 14.086 8.399 11.528 1.00 0.00 C ATOM 39 CE3 TRP A 3 14.689 9.144 9.295 1.00 0.00 C ATOM 40 CZ2 TRP A 3 12.845 9.048 11.505 1.00 0.00 C ATOM 41 CZ3 TRP A 3 13.445 9.787 9.288 1.00 0.00 C ATOM 42 CH2 TRP A 3 12.536 9.758 10.339 1.00 0.00 C ATOM 0 H TRP A 3 15.285 6.642 8.571 1.00 0.00 H new ATOM 0 HA TRP A 3 18.225 6.192 8.507 1.00 0.00 H new ATOM 0 HB2 TRP A 3 18.247 7.299 10.638 1.00 0.00 H new ATOM 0 HB3 TRP A 3 17.575 8.323 9.385 1.00 0.00 H new ATOM 0 HD1 TRP A 3 16.574 6.593 12.645 1.00 0.00 H new ATOM 0 HE1 TRP A 3 14.246 7.413 13.439 1.00 0.00 H new ATOM 0 HE3 TRP A 3 15.372 9.187 8.460 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 12.163 9.003 12.342 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 13.173 10.345 8.404 1.00 0.00 H new ATOM 0 HH2 TRP A 3 11.595 10.281 10.256 1.00 0.00 H new ATOM 53 N SER A 4 18.229 4.245 10.050 1.00 0.00 N ATOM 54 CA SER A 4 18.229 3.043 10.866 1.00 0.00 C ATOM 55 C SER A 4 18.049 3.411 12.340 1.00 0.00 C ATOM 56 O SER A 4 18.177 4.576 12.713 1.00 0.00 O ATOM 57 CB SER A 4 19.520 2.245 10.673 1.00 0.00 C ATOM 58 OG SER A 4 20.677 3.071 10.769 1.00 0.00 O ATOM 0 H SER A 4 19.146 4.522 9.699 1.00 0.00 H new ATOM 0 HA SER A 4 17.395 2.416 10.550 1.00 0.00 H new ATOM 0 HB2 SER A 4 19.574 1.456 11.423 1.00 0.00 H new ATOM 0 HB3 SER A 4 19.503 1.757 9.698 1.00 0.00 H new ATOM 0 HG SER A 4 20.690 3.516 11.642 1.00 0.00 H new ATOM 64 N GLY A 5 17.754 2.395 13.139 1.00 0.00 N ATOM 65 CA GLY A 5 17.568 2.595 14.566 1.00 0.00 C ATOM 66 C GLY A 5 18.753 3.350 15.173 1.00 0.00 C ATOM 67 O GLY A 5 18.565 4.298 15.933 1.00 0.00 O ATOM 0 H GLY A 5 17.639 1.431 12.825 1.00 0.00 H new ATOM 0 HA2 GLY A 5 16.648 3.153 14.742 1.00 0.00 H new ATOM 0 HA3 GLY A 5 17.455 1.630 15.060 1.00 0.00 H new ATOM 71 N MET A 6 19.946 2.900 14.814 1.00 0.00 N ATOM 72 CA MET A 6 21.153 3.642 15.136 1.00 0.00 C ATOM 73 C MET A 6 21.338 4.827 14.186 1.00 0.00 C ATOM 74 O MET A 6 21.397 4.649 12.970 1.00 0.00 O ATOM 75 CB MET A 6 22.365 2.713 15.036 1.00 0.00 C ATOM 76 CG MET A 6 23.573 3.308 15.764 1.00 0.00 C ATOM 77 SD MET A 6 25.030 2.334 15.426 1.00 0.00 S ATOM 78 CE MET A 6 26.202 3.146 16.500 1.00 0.00 C ATOM 0 H MET A 6 20.103 2.031 14.303 1.00 0.00 H new ATOM 0 HA MET A 6 21.061 4.026 16.152 1.00 0.00 H new ATOM 0 HB2 MET A 6 22.120 1.741 15.465 1.00 0.00 H new ATOM 0 HB3 MET A 6 22.614 2.545 13.988 1.00 0.00 H new ATOM 0 HG2 MET A 6 23.731 4.337 15.442 1.00 0.00 H new ATOM 0 HG3 MET A 6 23.384 3.335 16.837 1.00 0.00 H new ATOM 0 HE1 MET A 6 27.174 2.660 16.412 1.00 0.00 H new ATOM 0 HE2 MET A 6 26.293 4.194 16.213 1.00 0.00 H new ATOM 0 HE3 MET A 6 25.856 3.081 17.532 1.00 0.00 H new ATOM 88 N TRP A 7 21.424 6.010 14.776 1.00 0.00 N ATOM 89 CA TRP A 7 21.539 7.229 13.995 1.00 0.00 C ATOM 90 C TRP A 7 22.230 8.283 14.863 1.00 0.00 C ATOM 91 O TRP A 7 23.297 8.782 14.508 1.00 0.00 O ATOM 92 CB TRP A 7 20.171 7.682 13.480 1.00 0.00 C ATOM 93 CG TRP A 7 20.230 8.869 12.518 1.00 0.00 C ATOM 94 CD1 TRP A 7 21.276 9.296 11.797 1.00 0.00 C ATOM 95 CD2 TRP A 7 19.150 9.772 12.198 1.00 0.00 C ATOM 96 NE1 TRP A 7 20.950 10.403 11.039 1.00 0.00 N ATOM 97 CE2 TRP A 7 19.616 10.701 11.291 1.00 0.00 C ATOM 98 CE3 TRP A 7 17.822 9.801 12.660 1.00 0.00 C ATOM 99 CZ2 TRP A 7 18.821 11.728 10.768 1.00 0.00 C ATOM 100 CZ3 TRP A 7 17.041 10.834 12.128 1.00 0.00 C ATOM 101 CH2 TRP A 7 17.495 11.777 11.214 1.00 0.00 C ATOM 0 H TRP A 7 21.416 6.150 15.786 1.00 0.00 H new ATOM 0 HA TRP A 7 22.144 7.060 13.104 1.00 0.00 H new ATOM 0 HB2 TRP A 7 19.688 6.844 12.978 1.00 0.00 H new ATOM 0 HB3 TRP A 7 19.544 7.948 14.331 1.00 0.00 H new ATOM 0 HD1 TRP A 7 22.251 8.832 11.808 1.00 0.00 H new ATOM 0 HE1 TRP A 7 21.573 10.909 10.410 1.00 0.00 H new ATOM 0 HE3 TRP A 7 17.435 9.084 13.369 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 19.210 12.444 10.059 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 16.013 10.903 12.451 1.00 0.00 H new ATOM 0 HH2 TRP A 7 16.828 12.544 10.849 1.00 0.00 H new ATOM 112 N ARG A 8 21.593 8.592 15.983 1.00 0.00 N ATOM 113 CA ARG A 8 22.111 9.608 16.883 1.00 0.00 C ATOM 114 C ARG A 8 23.439 9.152 17.490 1.00 0.00 C ATOM 115 O ARG A 8 24.347 9.959 17.684 1.00 0.00 O ATOM 116 CB ARG A 8 21.118 9.904 18.009 1.00 0.00 C ATOM 117 CG ARG A 8 19.882 10.630 17.473 1.00 0.00 C ATOM 118 CD ARG A 8 18.911 10.969 18.606 1.00 0.00 C ATOM 119 NE ARG A 8 17.735 11.686 18.067 1.00 0.00 N ATOM 120 CZ ARG A 8 16.713 12.123 18.816 1.00 0.00 C ATOM 121 NH1 ARG A 8 16.714 11.913 20.139 1.00 0.00 N ATOM 122 NH2 ARG A 8 15.689 12.769 18.241 1.00 0.00 N ATOM 0 H ARG A 8 20.723 8.156 16.288 1.00 0.00 H new ATOM 0 HA ARG A 8 22.266 10.517 16.303 1.00 0.00 H new ATOM 0 HB2 ARG A 8 20.818 8.972 18.488 1.00 0.00 H new ATOM 0 HB3 ARG A 8 21.600 10.514 18.773 1.00 0.00 H new ATOM 0 HG2 ARG A 8 20.185 11.545 16.963 1.00 0.00 H new ATOM 0 HG3 ARG A 8 19.380 10.005 16.734 1.00 0.00 H new ATOM 0 HD2 ARG A 8 18.592 10.056 19.108 1.00 0.00 H new ATOM 0 HD3 ARG A 8 19.412 11.585 19.353 1.00 0.00 H new ATOM 0 HE ARG A 8 17.700 11.859 17.062 1.00 0.00 H new ATOM 0 HH11 ARG A 8 17.493 11.420 20.577 1.00 0.00 H new ATOM 0 HH12 ARG A 8 15.936 12.246 20.709 1.00 0.00 H new ATOM 0 HH21 ARG A 8 15.688 12.928 17.233 1.00 0.00 H new ATOM 0 HH22 ARG A 8 14.911 13.102 18.811 1.00 0.00 H new ATOM 136 N ARG A 9 23.511 7.860 17.774 1.00 0.00 N ATOM 137 CA ARG A 9 24.723 7.281 18.326 1.00 0.00 C ATOM 138 C ARG A 9 25.819 7.227 17.260 1.00 0.00 C ATOM 139 O ARG A 9 27.005 7.293 17.580 1.00 0.00 O ATOM 140 CB ARG A 9 24.468 5.869 18.857 1.00 0.00 C ATOM 141 CG ARG A 9 23.561 5.901 20.088 1.00 0.00 C ATOM 142 CD ARG A 9 23.310 4.490 20.623 1.00 0.00 C ATOM 143 NE ARG A 9 22.415 4.545 21.800 1.00 0.00 N ATOM 144 CZ ARG A 9 22.001 3.468 22.480 1.00 0.00 C ATOM 145 NH1 ARG A 9 22.405 2.245 22.109 1.00 0.00 N ATOM 146 NH2 ARG A 9 21.183 3.613 23.531 1.00 0.00 N ATOM 0 H ARG A 9 22.749 7.197 17.632 1.00 0.00 H new ATOM 0 HA ARG A 9 25.046 7.914 19.152 1.00 0.00 H new ATOM 0 HB2 ARG A 9 24.008 5.261 18.078 1.00 0.00 H new ATOM 0 HB3 ARG A 9 25.416 5.396 19.112 1.00 0.00 H new ATOM 0 HG2 ARG A 9 24.019 6.512 20.866 1.00 0.00 H new ATOM 0 HG3 ARG A 9 22.611 6.371 19.832 1.00 0.00 H new ATOM 0 HD2 ARG A 9 22.863 3.872 19.845 1.00 0.00 H new ATOM 0 HD3 ARG A 9 24.256 4.023 20.897 1.00 0.00 H new ATOM 0 HE ARG A 9 22.093 5.461 22.113 1.00 0.00 H new ATOM 0 HH11 ARG A 9 23.028 2.135 21.309 1.00 0.00 H new ATOM 0 HH12 ARG A 9 22.090 1.425 22.627 1.00 0.00 H new ATOM 0 HH21 ARG A 9 20.875 4.544 23.813 1.00 0.00 H new ATOM 0 HH22 ARG A 9 20.868 2.793 24.049 1.00 0.00 H new ATOM 160 N LYS A 10 25.383 7.108 16.015 1.00 0.00 N ATOM 161 CA LYS A 10 26.311 7.074 14.897 1.00 0.00 C ATOM 162 C LYS A 10 26.871 8.478 14.660 1.00 0.00 C ATOM 163 O LYS A 10 28.043 8.634 14.322 1.00 0.00 O ATOM 164 CB LYS A 10 25.643 6.462 13.664 1.00 0.00 C ATOM 165 CG LYS A 10 26.569 5.454 12.981 1.00 0.00 C ATOM 166 CD LYS A 10 25.938 4.912 11.697 1.00 0.00 C ATOM 167 CE LYS A 10 26.875 3.923 11.001 1.00 0.00 C ATOM 168 NZ LYS A 10 26.268 3.430 9.745 1.00 0.00 N ATOM 0 H LYS A 10 24.399 7.034 15.755 1.00 0.00 H new ATOM 0 HA LYS A 10 27.158 6.428 15.126 1.00 0.00 H new ATOM 0 HB2 LYS A 10 24.715 5.969 13.956 1.00 0.00 H new ATOM 0 HB3 LYS A 10 25.377 7.251 12.961 1.00 0.00 H new ATOM 0 HG2 LYS A 10 27.522 5.929 12.749 1.00 0.00 H new ATOM 0 HG3 LYS A 10 26.781 4.630 13.662 1.00 0.00 H new ATOM 0 HD2 LYS A 10 24.994 4.421 11.931 1.00 0.00 H new ATOM 0 HD3 LYS A 10 25.709 5.738 11.023 1.00 0.00 H new ATOM 0 HE2 LYS A 10 27.828 4.406 10.786 1.00 0.00 H new ATOM 0 HE3 LYS A 10 27.085 3.084 11.664 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 26.917 2.760 9.285 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 25.370 2.951 9.958 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 26.090 4.232 9.107 1.00 0.00 H new ATOM 182 N LEU A 11 26.006 9.464 14.847 1.00 0.00 N ATOM 183 CA LEU A 11 26.409 10.852 14.694 1.00 0.00 C ATOM 184 C LEU A 11 27.327 11.243 15.853 1.00 0.00 C ATOM 185 O LEU A 11 28.253 12.033 15.677 1.00 0.00 O ATOM 186 CB LEU A 11 25.181 11.753 14.551 1.00 0.00 C ATOM 187 CG LEU A 11 24.401 11.622 13.242 1.00 0.00 C ATOM 188 CD1 LEU A 11 22.991 12.200 13.383 1.00 0.00 C ATOM 189 CD2 LEU A 11 25.168 12.258 12.081 1.00 0.00 C ATOM 0 H LEU A 11 25.028 9.329 15.103 1.00 0.00 H new ATOM 0 HA LEU A 11 26.981 10.984 13.776 1.00 0.00 H new ATOM 0 HB2 LEU A 11 24.502 11.542 15.378 1.00 0.00 H new ATOM 0 HB3 LEU A 11 25.501 12.789 14.658 1.00 0.00 H new ATOM 0 HG LEU A 11 24.292 10.562 13.014 1.00 0.00 H new ATOM 0 HD11 LEU A 11 22.458 12.094 12.438 1.00 0.00 H new ATOM 0 HD12 LEU A 11 22.454 11.663 14.165 1.00 0.00 H new ATOM 0 HD13 LEU A 11 23.055 13.256 13.647 1.00 0.00 H new ATOM 0 HD21 LEU A 11 24.592 12.151 11.162 1.00 0.00 H new ATOM 0 HD22 LEU A 11 25.329 13.316 12.287 1.00 0.00 H new ATOM 0 HD23 LEU A 11 26.131 11.761 11.965 1.00 0.00 H new ATOM 201 N LYS A 12 27.039 10.671 17.013 1.00 0.00 N ATOM 202 CA LYS A 12 27.863 10.904 18.187 1.00 0.00 C ATOM 203 C LYS A 12 29.245 10.286 17.967 1.00 0.00 C ATOM 204 O LYS A 12 30.261 10.889 18.310 1.00 0.00 O ATOM 205 CB LYS A 12 27.157 10.398 19.447 1.00 0.00 C ATOM 206 CG LYS A 12 27.957 10.748 20.703 1.00 0.00 C ATOM 207 CD LYS A 12 27.215 10.307 21.966 1.00 0.00 C ATOM 208 CE LYS A 12 28.022 10.646 23.222 1.00 0.00 C ATOM 209 NZ LYS A 12 27.293 10.217 24.437 1.00 0.00 N ATOM 0 H LYS A 12 26.247 10.047 17.165 1.00 0.00 H new ATOM 0 HA LYS A 12 28.012 11.973 18.340 1.00 0.00 H new ATOM 0 HB2 LYS A 12 26.162 10.838 19.512 1.00 0.00 H new ATOM 0 HB3 LYS A 12 27.025 9.318 19.385 1.00 0.00 H new ATOM 0 HG2 LYS A 12 28.933 10.265 20.663 1.00 0.00 H new ATOM 0 HG3 LYS A 12 28.134 11.823 20.738 1.00 0.00 H new ATOM 0 HD2 LYS A 12 26.242 10.797 22.011 1.00 0.00 H new ATOM 0 HD3 LYS A 12 27.029 9.234 21.927 1.00 0.00 H new ATOM 0 HE2 LYS A 12 28.994 10.154 23.181 1.00 0.00 H new ATOM 0 HE3 LYS A 12 28.209 11.719 23.263 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 27.854 10.454 25.280 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 26.376 10.706 24.482 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 27.136 9.189 24.403 1.00 0.00 H new ATOM 223 N LYS A 13 29.239 9.091 17.395 1.00 0.00 N ATOM 224 CA LYS A 13 30.479 8.383 17.126 1.00 0.00 C ATOM 225 C LYS A 13 31.286 9.157 16.081 1.00 0.00 C ATOM 226 O LYS A 13 32.505 9.276 16.197 1.00 0.00 O ATOM 227 CB LYS A 13 30.194 6.933 16.732 1.00 0.00 C ATOM 228 CG LYS A 13 31.495 6.145 16.562 1.00 0.00 C ATOM 229 CD LYS A 13 31.209 4.666 16.296 1.00 0.00 C ATOM 230 CE LYS A 13 32.509 3.877 16.131 1.00 0.00 C ATOM 231 NZ LYS A 13 32.221 2.442 15.909 1.00 0.00 N ATOM 0 H LYS A 13 28.395 8.595 17.110 1.00 0.00 H new ATOM 0 HA LYS A 13 31.090 8.329 18.027 1.00 0.00 H new ATOM 0 HB2 LYS A 13 29.575 6.460 17.495 1.00 0.00 H new ATOM 0 HB3 LYS A 13 29.626 6.910 15.802 1.00 0.00 H new ATOM 0 HG2 LYS A 13 32.072 6.562 15.736 1.00 0.00 H new ATOM 0 HG3 LYS A 13 32.105 6.245 17.460 1.00 0.00 H new ATOM 0 HD2 LYS A 13 30.629 4.250 17.120 1.00 0.00 H new ATOM 0 HD3 LYS A 13 30.602 4.565 15.396 1.00 0.00 H new ATOM 0 HE2 LYS A 13 33.078 4.274 15.290 1.00 0.00 H new ATOM 0 HE3 LYS A 13 33.129 3.996 17.020 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 33.115 1.922 15.799 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 31.697 2.063 16.724 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 31.648 2.332 15.048 1.00 0.00 H new ATOM 245 N LEU A 14 30.574 9.662 15.085 1.00 0.00 N ATOM 246 CA LEU A 14 31.206 10.437 14.031 1.00 0.00 C ATOM 247 C LEU A 14 31.868 11.674 14.640 1.00 0.00 C ATOM 248 O LEU A 14 33.043 11.940 14.393 1.00 0.00 O ATOM 249 CB LEU A 14 30.199 10.760 12.925 1.00 0.00 C ATOM 250 CG LEU A 14 30.761 11.471 11.693 1.00 0.00 C ATOM 251 CD1 LEU A 14 31.735 10.567 10.935 1.00 0.00 C ATOM 252 CD2 LEU A 14 29.634 11.980 10.792 1.00 0.00 C ATOM 0 H LEU A 14 29.565 9.550 14.985 1.00 0.00 H new ATOM 0 HA LEU A 14 31.994 9.856 13.552 1.00 0.00 H new ATOM 0 HB2 LEU A 14 29.733 9.829 12.602 1.00 0.00 H new ATOM 0 HB3 LEU A 14 29.410 11.380 13.350 1.00 0.00 H new ATOM 0 HG LEU A 14 31.324 12.342 12.029 1.00 0.00 H new ATOM 0 HD11 LEU A 14 32.120 11.097 10.064 1.00 0.00 H new ATOM 0 HD12 LEU A 14 32.563 10.295 11.589 1.00 0.00 H new ATOM 0 HD13 LEU A 14 31.217 9.664 10.611 1.00 0.00 H new ATOM 0 HD21 LEU A 14 30.061 12.481 9.923 1.00 0.00 H new ATOM 0 HD22 LEU A 14 29.024 11.139 10.462 1.00 0.00 H new ATOM 0 HD23 LEU A 14 29.013 12.683 11.348 1.00 0.00 H new ATOM 264 N ARG A 15 31.085 12.399 15.426 1.00 0.00 N ATOM 265 CA ARG A 15 31.588 13.585 16.096 1.00 0.00 C ATOM 266 C ARG A 15 32.856 13.252 16.886 1.00 0.00 C ATOM 267 O ARG A 15 33.894 13.884 16.696 1.00 0.00 O ATOM 268 CB ARG A 15 30.541 14.167 17.048 1.00 0.00 C ATOM 269 CG ARG A 15 29.736 15.276 16.367 1.00 0.00 C ATOM 270 CD ARG A 15 28.653 15.820 17.300 1.00 0.00 C ATOM 271 NE ARG A 15 27.901 16.901 16.627 1.00 0.00 N ATOM 272 CZ ARG A 15 26.901 17.588 17.196 1.00 0.00 C ATOM 273 NH1 ARG A 15 26.516 17.299 18.446 1.00 0.00 N ATOM 274 NH2 ARG A 15 26.285 18.564 16.514 1.00 0.00 N ATOM 0 H ARG A 15 30.105 12.187 15.613 1.00 0.00 H new ATOM 0 HA ARG A 15 31.817 14.325 15.330 1.00 0.00 H new ATOM 0 HB2 ARG A 15 29.868 13.377 17.381 1.00 0.00 H new ATOM 0 HB3 ARG A 15 31.033 14.563 17.937 1.00 0.00 H new ATOM 0 HG2 ARG A 15 30.404 16.084 16.069 1.00 0.00 H new ATOM 0 HG3 ARG A 15 29.277 14.890 15.457 1.00 0.00 H new ATOM 0 HD2 ARG A 15 27.973 15.018 17.588 1.00 0.00 H new ATOM 0 HD3 ARG A 15 29.107 16.198 18.216 1.00 0.00 H new ATOM 0 HE ARG A 15 28.160 17.139 15.669 1.00 0.00 H new ATOM 0 HH11 ARG A 15 26.984 16.556 18.965 1.00 0.00 H new ATOM 0 HH12 ARG A 15 25.755 17.822 18.879 1.00 0.00 H new ATOM 0 HH21 ARG A 15 26.577 18.784 15.562 1.00 0.00 H new ATOM 0 HH22 ARG A 15 25.524 19.087 16.947 1.00 0.00 H new ATOM 288 N ASN A 16 32.730 12.259 17.754 1.00 0.00 N ATOM 289 CA ASN A 16 33.829 11.883 18.626 1.00 0.00 C ATOM 290 C ASN A 16 35.068 11.585 17.779 1.00 0.00 C ATOM 291 O ASN A 16 36.163 12.050 18.089 1.00 0.00 O ATOM 292 CB ASN A 16 33.491 10.625 19.428 1.00 0.00 C ATOM 293 CG ASN A 16 34.598 10.301 20.433 1.00 0.00 C ATOM 294 OD1 ASN A 16 35.462 9.472 20.199 1.00 0.00 O ATOM 295 ND2 ASN A 16 34.525 11.000 21.562 1.00 0.00 N ATOM 0 H ASN A 16 31.883 11.703 17.872 1.00 0.00 H new ATOM 0 HA ASN A 16 34.012 12.710 19.312 1.00 0.00 H new ATOM 0 HB2 ASN A 16 32.547 10.768 19.955 1.00 0.00 H new ATOM 0 HB3 ASN A 16 33.353 9.783 18.750 1.00 0.00 H new ATOM 0 HD21 ASN A 16 35.219 10.857 22.296 1.00 0.00 H new ATOM 0 HD22 ASN A 16 33.775 11.679 21.694 1.00 0.00 H new ATOM 302 N ALA A 17 34.852 10.811 16.725 1.00 0.00 N ATOM 303 CA ALA A 17 35.953 10.356 15.893 1.00 0.00 C ATOM 304 C ALA A 17 36.590 11.560 15.196 1.00 0.00 C ATOM 305 O ALA A 17 37.811 11.626 15.056 1.00 0.00 O ATOM 306 CB ALA A 17 35.443 9.310 14.899 1.00 0.00 C ATOM 0 H ALA A 17 33.931 10.488 16.428 1.00 0.00 H new ATOM 0 HA ALA A 17 36.723 9.881 16.501 1.00 0.00 H new ATOM 0 HB1 ALA A 17 36.269 8.968 14.275 1.00 0.00 H new ATOM 0 HB2 ALA A 17 35.026 8.463 15.444 1.00 0.00 H new ATOM 0 HB3 ALA A 17 34.671 9.752 14.269 1.00 0.00 H new ATOM 312 N LEU A 18 35.736 12.481 14.777 1.00 0.00 N ATOM 313 CA LEU A 18 36.196 13.654 14.053 1.00 0.00 C ATOM 314 C LEU A 18 37.055 14.516 14.981 1.00 0.00 C ATOM 315 O LEU A 18 38.085 15.046 14.565 1.00 0.00 O ATOM 316 CB LEU A 18 35.012 14.404 13.440 1.00 0.00 C ATOM 317 CG LEU A 18 35.354 15.672 12.655 1.00 0.00 C ATOM 318 CD1 LEU A 18 36.241 15.349 11.451 1.00 0.00 C ATOM 319 CD2 LEU A 18 34.086 16.424 12.248 1.00 0.00 C ATOM 0 H LEU A 18 34.728 12.439 14.925 1.00 0.00 H new ATOM 0 HA LEU A 18 36.827 13.360 13.214 1.00 0.00 H new ATOM 0 HB2 LEU A 18 34.480 13.722 12.776 1.00 0.00 H new ATOM 0 HB3 LEU A 18 34.323 14.671 14.241 1.00 0.00 H new ATOM 0 HG LEU A 18 35.925 16.334 13.307 1.00 0.00 H new ATOM 0 HD11 LEU A 18 36.469 16.268 10.910 1.00 0.00 H new ATOM 0 HD12 LEU A 18 37.168 14.890 11.795 1.00 0.00 H new ATOM 0 HD13 LEU A 18 35.718 14.659 10.789 1.00 0.00 H new ATOM 0 HD21 LEU A 18 34.358 17.321 11.692 1.00 0.00 H new ATOM 0 HD22 LEU A 18 33.467 15.782 11.621 1.00 0.00 H new ATOM 0 HD23 LEU A 18 33.528 16.706 13.141 1.00 0.00 H new ATOM 331 N LYS A 19 36.601 14.629 16.220 1.00 0.00 N ATOM 332 CA LYS A 19 37.300 15.441 17.202 1.00 0.00 C ATOM 333 C LYS A 19 38.639 14.783 17.541 1.00 0.00 C ATOM 334 O LYS A 19 39.634 15.471 17.763 1.00 0.00 O ATOM 335 CB LYS A 19 36.411 15.690 18.422 1.00 0.00 C ATOM 336 CG LYS A 19 37.072 16.672 19.391 1.00 0.00 C ATOM 337 CD LYS A 19 36.135 17.011 20.552 1.00 0.00 C ATOM 338 CE LYS A 19 36.796 17.995 21.520 1.00 0.00 C ATOM 339 NZ LYS A 19 35.877 18.322 22.634 1.00 0.00 N ATOM 0 H LYS A 19 35.758 14.172 16.567 1.00 0.00 H new ATOM 0 HA LYS A 19 37.523 16.426 16.793 1.00 0.00 H new ATOM 0 HB2 LYS A 19 35.447 16.085 18.100 1.00 0.00 H new ATOM 0 HB3 LYS A 19 36.215 14.747 18.932 1.00 0.00 H new ATOM 0 HG2 LYS A 19 37.995 16.241 19.778 1.00 0.00 H new ATOM 0 HG3 LYS A 19 37.344 17.584 18.860 1.00 0.00 H new ATOM 0 HD2 LYS A 19 35.211 17.441 20.165 1.00 0.00 H new ATOM 0 HD3 LYS A 19 35.864 16.099 21.084 1.00 0.00 H new ATOM 0 HE2 LYS A 19 37.716 17.564 21.914 1.00 0.00 H new ATOM 0 HE3 LYS A 19 37.073 18.906 20.989 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 36.341 18.991 23.282 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 35.010 18.753 22.254 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 35.634 17.452 23.150 1.00 0.00 H new ATOM 353 N LYS A 20 38.620 13.459 17.571 1.00 0.00 N ATOM 354 CA LYS A 20 39.828 12.699 17.846 1.00 0.00 C ATOM 355 C LYS A 20 40.847 12.949 16.732 1.00 0.00 C ATOM 356 O LYS A 20 42.032 13.138 17.001 1.00 0.00 O ATOM 357 CB LYS A 20 39.496 11.221 18.056 1.00 0.00 C ATOM 358 CG LYS A 20 40.671 10.480 18.697 1.00 0.00 C ATOM 359 CD LYS A 20 40.346 8.997 18.888 1.00 0.00 C ATOM 360 CE LYS A 20 41.542 8.245 19.476 1.00 0.00 C ATOM 361 NZ LYS A 20 41.207 6.818 19.680 1.00 0.00 N ATOM 0 H LYS A 20 37.787 12.893 17.409 1.00 0.00 H new ATOM 0 HA LYS A 20 40.285 13.034 18.777 1.00 0.00 H new ATOM 0 HB2 LYS A 20 38.614 11.129 18.690 1.00 0.00 H new ATOM 0 HB3 LYS A 20 39.250 10.761 17.099 1.00 0.00 H new ATOM 0 HG2 LYS A 20 41.557 10.584 18.070 1.00 0.00 H new ATOM 0 HG3 LYS A 20 40.908 10.931 19.661 1.00 0.00 H new ATOM 0 HD2 LYS A 20 39.485 8.892 19.548 1.00 0.00 H new ATOM 0 HD3 LYS A 20 40.069 8.555 17.931 1.00 0.00 H new ATOM 0 HE2 LYS A 20 42.398 8.332 18.807 1.00 0.00 H new ATOM 0 HE3 LYS A 20 41.832 8.696 20.425 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 42.029 6.322 20.079 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 40.404 6.740 20.336 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 40.952 6.387 18.768 1.00 0.00 H new ATOM 375 N LYS A 21 40.348 12.941 15.505 1.00 0.00 N ATOM 376 CA LYS A 21 41.209 13.102 14.346 1.00 0.00 C ATOM 377 C LYS A 21 41.707 14.548 14.284 1.00 0.00 C ATOM 378 O LYS A 21 42.843 14.800 13.885 1.00 0.00 O ATOM 379 CB LYS A 21 40.489 12.645 13.076 1.00 0.00 C ATOM 380 CG LYS A 21 40.367 11.120 13.033 1.00 0.00 C ATOM 381 CD LYS A 21 39.534 10.670 11.832 1.00 0.00 C ATOM 382 CE LYS A 21 39.445 9.144 11.768 1.00 0.00 C ATOM 383 NZ LYS A 21 38.706 8.718 10.558 1.00 0.00 N ATOM 0 H LYS A 21 39.358 12.826 15.288 1.00 0.00 H new ATOM 0 HA LYS A 21 42.089 12.464 14.433 1.00 0.00 H new ATOM 0 HB2 LYS A 21 39.497 13.094 13.035 1.00 0.00 H new ATOM 0 HB3 LYS A 21 41.034 12.995 12.199 1.00 0.00 H new ATOM 0 HG2 LYS A 21 41.360 10.674 12.979 1.00 0.00 H new ATOM 0 HG3 LYS A 21 39.906 10.762 13.954 1.00 0.00 H new ATOM 0 HD2 LYS A 21 38.532 11.094 11.900 1.00 0.00 H new ATOM 0 HD3 LYS A 21 39.979 11.051 10.913 1.00 0.00 H new ATOM 0 HE2 LYS A 21 40.447 8.715 11.759 1.00 0.00 H new ATOM 0 HE3 LYS A 21 38.944 8.765 12.659 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 38.655 7.680 10.530 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 37.744 9.112 10.582 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 39.200 9.063 9.710 1.00 0.00 H new ATOM 397 N LEU A 22 40.833 15.459 14.684 1.00 0.00 N ATOM 398 CA LEU A 22 41.137 16.877 14.598 1.00 0.00 C ATOM 399 C LEU A 22 42.204 17.229 15.637 1.00 0.00 C ATOM 400 O LEU A 22 43.140 17.971 15.344 1.00 0.00 O ATOM 401 CB LEU A 22 39.859 17.708 14.724 1.00 0.00 C ATOM 402 CG LEU A 22 40.034 19.226 14.639 1.00 0.00 C ATOM 403 CD1 LEU A 22 40.505 19.646 13.245 1.00 0.00 C ATOM 404 CD2 LEU A 22 38.752 19.950 15.054 1.00 0.00 C ATOM 0 H LEU A 22 39.913 15.243 15.069 1.00 0.00 H new ATOM 0 HA LEU A 22 41.552 17.119 13.619 1.00 0.00 H new ATOM 0 HB2 LEU A 22 39.169 17.397 13.940 1.00 0.00 H new ATOM 0 HB3 LEU A 22 39.387 17.470 15.677 1.00 0.00 H new ATOM 0 HG LEU A 22 40.812 19.520 15.344 1.00 0.00 H new ATOM 0 HD11 LEU A 22 40.622 20.729 13.211 1.00 0.00 H new ATOM 0 HD12 LEU A 22 41.461 19.171 13.026 1.00 0.00 H new ATOM 0 HD13 LEU A 22 39.768 19.337 12.504 1.00 0.00 H new ATOM 0 HD21 LEU A 22 38.904 21.027 14.985 1.00 0.00 H new ATOM 0 HD22 LEU A 22 37.937 19.655 14.393 1.00 0.00 H new ATOM 0 HD23 LEU A 22 38.500 19.685 16.081 1.00 0.00 H new ATOM 416 N LYS A 23 42.026 16.680 16.830 1.00 0.00 N ATOM 417 CA LYS A 23 42.912 16.995 17.938 1.00 0.00 C ATOM 418 C LYS A 23 44.227 16.231 17.766 1.00 0.00 C ATOM 419 O LYS A 23 45.297 16.836 17.703 1.00 0.00 O ATOM 420 CB LYS A 23 42.216 16.727 19.274 1.00 0.00 C ATOM 421 CG LYS A 23 43.107 17.136 20.448 1.00 0.00 C ATOM 422 CD LYS A 23 42.422 16.844 21.784 1.00 0.00 C ATOM 423 CE LYS A 23 43.331 17.211 22.959 1.00 0.00 C ATOM 424 NZ LYS A 23 42.718 16.793 24.239 1.00 0.00 N ATOM 0 H LYS A 23 41.282 16.019 17.053 1.00 0.00 H new ATOM 0 HA LYS A 23 43.157 18.057 17.940 1.00 0.00 H new ATOM 0 HB2 LYS A 23 41.277 17.279 19.316 1.00 0.00 H new ATOM 0 HB3 LYS A 23 41.968 15.669 19.353 1.00 0.00 H new ATOM 0 HG2 LYS A 23 44.054 16.598 20.395 1.00 0.00 H new ATOM 0 HG3 LYS A 23 43.340 18.199 20.379 1.00 0.00 H new ATOM 0 HD2 LYS A 23 41.491 17.407 21.850 1.00 0.00 H new ATOM 0 HD3 LYS A 23 42.160 15.787 21.839 1.00 0.00 H new ATOM 0 HE2 LYS A 23 44.302 16.730 22.840 1.00 0.00 H new ATOM 0 HE3 LYS A 23 43.508 18.287 22.968 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 43.259 17.196 25.031 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 41.736 17.134 24.282 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 42.727 15.755 24.306 1.00 0.00 H new ATOM 438 N GLY A 24 44.105 14.914 17.695 1.00 0.00 N ATOM 439 CA GLY A 24 45.275 14.057 17.617 1.00 0.00 C ATOM 440 C GLY A 24 44.944 12.634 18.072 1.00 0.00 C ATOM 441 O GLY A 24 44.857 11.721 17.253 1.00 0.00 O ATOM 0 H GLY A 24 43.213 14.419 17.690 1.00 0.00 H new ATOM 0 HA2 GLY A 24 45.648 14.038 16.593 1.00 0.00 H new ATOM 0 HA3 GLY A 24 46.071 14.465 18.239 1.00 0.00 H new ATOM 445 N GLU A 25 44.769 12.491 19.378 1.00 0.00 N ATOM 446 CA GLU A 25 44.473 11.191 19.955 1.00 0.00 C ATOM 447 C GLU A 25 43.902 11.353 21.365 1.00 0.00 C ATOM 448 O GLU A 25 42.769 10.955 21.630 1.00 0.00 O ATOM 449 CB GLU A 25 45.716 10.299 19.966 1.00 0.00 C ATOM 450 CG GLU A 25 45.404 8.931 20.576 1.00 0.00 C ATOM 451 CD GLU A 25 46.568 7.960 20.368 1.00 0.00 C ATOM 452 OE1 GLU A 25 47.489 7.989 21.212 1.00 0.00 O ATOM 453 OE2 GLU A 25 46.510 7.210 19.369 1.00 0.00 O ATOM 0 H GLU A 25 44.827 13.254 20.052 1.00 0.00 H new ATOM 0 HA GLU A 25 43.722 10.703 19.334 1.00 0.00 H new ATOM 0 HB2 GLU A 25 46.086 10.172 18.948 1.00 0.00 H new ATOM 0 HB3 GLU A 25 46.510 10.782 20.535 1.00 0.00 H new ATOM 0 HG2 GLU A 25 45.204 9.041 21.642 1.00 0.00 H new ATOM 0 HG3 GLU A 25 44.500 8.524 20.122 1.00 0.00 H new ATOM 460 N LYS A 26 44.713 11.940 22.233 1.00 0.00 N ATOM 461 CA LYS A 26 44.359 12.040 23.639 1.00 0.00 C ATOM 462 C LYS A 26 43.128 12.938 23.787 1.00 0.00 C ATOM 463 O LYS A 26 43.198 14.107 23.490 1.00 0.00 O ATOM 464 CB LYS A 26 45.561 12.504 24.463 1.00 0.00 C ATOM 465 CG LYS A 26 46.649 11.429 24.499 1.00 0.00 C ATOM 466 CD LYS A 26 47.830 11.873 25.364 1.00 0.00 C ATOM 467 CE LYS A 26 48.738 12.838 24.599 1.00 0.00 C ATOM 468 NZ LYS A 26 49.932 13.175 25.405 1.00 0.00 N ATOM 469 OXT LYS A 26 42.079 12.332 24.238 1.00 0.00 O ATOM 0 H LYS A 26 45.614 12.351 21.990 1.00 0.00 H new ATOM 0 HA LYS A 26 44.090 11.061 24.035 1.00 0.00 H new ATOM 0 HB2 LYS A 26 45.966 13.422 24.037 1.00 0.00 H new ATOM 0 HB3 LYS A 26 45.242 12.738 25.479 1.00 0.00 H new ATOM 0 HG2 LYS A 26 46.235 10.500 24.892 1.00 0.00 H new ATOM 0 HG3 LYS A 26 46.993 11.221 23.486 1.00 0.00 H new ATOM 0 HD2 LYS A 26 47.461 12.355 26.269 1.00 0.00 H new ATOM 0 HD3 LYS A 26 48.403 11.001 25.679 1.00 0.00 H new ATOM 0 HE2 LYS A 26 49.045 12.387 23.655 1.00 0.00 H new ATOM 0 HE3 LYS A 26 48.189 13.747 24.354 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 50.537 13.831 24.871 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 49.635 13.625 26.295 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 50.464 12.307 25.617 1.00 0.00 H new TER 483 LYS A 26