USER MOD reduce.3.24.130724 H: found=0, std=0, add=260, rem=0, adj=6 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+ 131:sc= 0.0758 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 2 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0.00124 USER MOD Single : A 6 MET CE :methyl 179:sc= 0 (180deg=-0.00131) 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+ -172:sc= 0.887 (180deg=0.854) USER MOD Single : A 26 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.0231) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 17.004 6.104 2.308 1.00 0.00 N ATOM 2 CA SER A 1 17.974 5.608 3.271 1.00 0.00 C ATOM 3 C SER A 1 17.308 5.426 4.637 1.00 0.00 C ATOM 4 O SER A 1 16.372 6.148 4.976 1.00 0.00 O ATOM 5 CB SER A 1 19.169 6.556 3.386 1.00 0.00 C ATOM 6 OG SER A 1 19.870 6.683 2.151 1.00 0.00 O ATOM 0 H1 SER A 1 17.404 6.920 1.801 1.00 0.00 H new ATOM 0 H2 SER A 1 16.775 5.352 1.627 1.00 0.00 H new ATOM 0 H3 SER A 1 16.139 6.396 2.806 1.00 0.00 H new ATOM 0 HA SER A 1 18.342 4.643 2.921 1.00 0.00 H new ATOM 0 HB2 SER A 1 18.823 7.538 3.709 1.00 0.00 H new ATOM 0 HB3 SER A 1 19.850 6.189 4.154 1.00 0.00 H new ATOM 0 HG SER A 1 20.625 7.298 2.265 1.00 0.00 H new ATOM 12 N MET A 2 17.818 4.457 5.382 1.00 0.00 N ATOM 13 CA MET A 2 17.297 4.182 6.711 1.00 0.00 C ATOM 14 C MET A 2 18.433 3.976 7.714 1.00 0.00 C ATOM 15 O MET A 2 19.519 3.533 7.345 1.00 0.00 O ATOM 16 CB MET A 2 16.421 2.928 6.666 1.00 0.00 C ATOM 17 CG MET A 2 15.144 3.180 5.860 1.00 0.00 C ATOM 18 SD MET A 2 14.081 1.749 5.940 1.00 0.00 S ATOM 19 CE MET A 2 12.719 2.318 4.936 1.00 0.00 C ATOM 0 H MET A 2 18.586 3.852 5.091 1.00 0.00 H new ATOM 0 HA MET A 2 16.705 5.039 7.033 1.00 0.00 H new ATOM 0 HB2 MET A 2 16.980 2.105 6.221 1.00 0.00 H new ATOM 0 HB3 MET A 2 16.161 2.625 7.680 1.00 0.00 H new ATOM 0 HG2 MET A 2 14.623 4.053 6.252 1.00 0.00 H new ATOM 0 HG3 MET A 2 15.396 3.399 4.822 1.00 0.00 H new ATOM 0 HE1 MET A 2 11.958 1.540 4.880 1.00 0.00 H new ATOM 0 HE2 MET A 2 12.288 3.215 5.381 1.00 0.00 H new ATOM 0 HE3 MET A 2 13.078 2.548 3.933 1.00 0.00 H new ATOM 29 N TRP A 3 18.142 4.307 8.964 1.00 0.00 N ATOM 30 CA TRP A 3 19.121 4.146 10.026 1.00 0.00 C ATOM 31 C TRP A 3 18.434 3.445 11.200 1.00 0.00 C ATOM 32 O TRP A 3 18.148 4.070 12.220 1.00 0.00 O ATOM 33 CB TRP A 3 19.737 5.493 10.413 1.00 0.00 C ATOM 34 CG TRP A 3 20.257 6.303 9.223 1.00 0.00 C ATOM 35 CD1 TRP A 3 21.521 6.413 8.790 1.00 0.00 C ATOM 36 CD2 TRP A 3 19.472 7.116 8.326 1.00 0.00 C ATOM 37 NE1 TRP A 3 21.607 7.233 7.685 1.00 0.00 N ATOM 38 CE2 TRP A 3 20.322 7.675 7.394 1.00 0.00 C ATOM 39 CE3 TRP A 3 18.090 7.371 8.304 1.00 0.00 C ATOM 40 CZ2 TRP A 3 19.885 8.524 6.370 1.00 0.00 C ATOM 41 CZ3 TRP A 3 17.669 8.222 7.275 1.00 0.00 C ATOM 42 CH2 TRP A 3 18.511 8.792 6.328 1.00 0.00 C ATOM 0 H TRP A 3 17.244 4.685 9.265 1.00 0.00 H new ATOM 0 HA TRP A 3 19.955 3.529 9.691 1.00 0.00 H new ATOM 0 HB2 TRP A 3 18.990 6.084 10.943 1.00 0.00 H new ATOM 0 HB3 TRP A 3 20.558 5.319 11.108 1.00 0.00 H new ATOM 0 HD1 TRP A 3 22.366 5.921 9.249 1.00 0.00 H new ATOM 0 HE1 TRP A 3 22.457 7.471 7.175 1.00 0.00 H new ATOM 0 HE3 TRP A 3 17.407 6.944 9.024 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 20.570 8.949 5.652 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 16.616 8.452 7.213 1.00 0.00 H new ATOM 0 HH2 TRP A 3 18.108 9.439 5.563 1.00 0.00 H new ATOM 53 N SER A 4 18.187 2.156 11.015 1.00 0.00 N ATOM 54 CA SER A 4 17.470 1.381 12.013 1.00 0.00 C ATOM 55 C SER A 4 18.369 1.129 13.226 1.00 0.00 C ATOM 56 O SER A 4 19.569 0.906 13.077 1.00 0.00 O ATOM 57 CB SER A 4 16.979 0.054 11.432 1.00 0.00 C ATOM 58 OG SER A 4 18.016 -0.647 10.751 1.00 0.00 O ATOM 0 H SER A 4 18.471 1.629 10.189 1.00 0.00 H new ATOM 0 HA SER A 4 16.598 1.954 12.328 1.00 0.00 H new ATOM 0 HB2 SER A 4 16.586 -0.570 12.235 1.00 0.00 H new ATOM 0 HB3 SER A 4 16.156 0.242 10.743 1.00 0.00 H new ATOM 0 HG SER A 4 17.663 -1.489 10.396 1.00 0.00 H new ATOM 64 N GLY A 5 17.753 1.173 14.398 1.00 0.00 N ATOM 65 CA GLY A 5 18.480 0.942 15.635 1.00 0.00 C ATOM 66 C GLY A 5 19.300 2.172 16.027 1.00 0.00 C ATOM 67 O GLY A 5 18.899 2.936 16.904 1.00 0.00 O ATOM 0 H GLY A 5 16.758 1.365 14.517 1.00 0.00 H new ATOM 0 HA2 GLY A 5 17.779 0.699 16.433 1.00 0.00 H new ATOM 0 HA3 GLY A 5 19.140 0.083 15.518 1.00 0.00 H new ATOM 71 N MET A 6 20.433 2.326 15.359 1.00 0.00 N ATOM 72 CA MET A 6 21.359 3.396 15.691 1.00 0.00 C ATOM 73 C MET A 6 21.341 4.489 14.620 1.00 0.00 C ATOM 74 O MET A 6 21.253 4.194 13.429 1.00 0.00 O ATOM 75 CB MET A 6 22.773 2.827 15.818 1.00 0.00 C ATOM 76 CG MET A 6 22.862 1.832 16.975 1.00 0.00 C ATOM 77 SD MET A 6 24.472 1.062 16.997 1.00 0.00 S ATOM 78 CE MET A 6 25.408 2.324 17.845 1.00 0.00 C ATOM 0 H MET A 6 20.731 1.728 14.589 1.00 0.00 H new ATOM 0 HA MET A 6 21.050 3.838 16.638 1.00 0.00 H new ATOM 0 HB2 MET A 6 23.055 2.334 14.888 1.00 0.00 H new ATOM 0 HB3 MET A 6 23.483 3.639 15.977 1.00 0.00 H new ATOM 0 HG2 MET A 6 22.682 2.344 17.920 1.00 0.00 H new ATOM 0 HG3 MET A 6 22.088 1.072 16.872 1.00 0.00 H new ATOM 0 HE1 MET A 6 26.441 1.995 17.960 1.00 0.00 H new ATOM 0 HE2 MET A 6 25.383 3.247 17.265 1.00 0.00 H new ATOM 0 HE3 MET A 6 24.972 2.502 18.828 1.00 0.00 H new ATOM 88 N TRP A 7 21.429 5.728 15.082 1.00 0.00 N ATOM 89 CA TRP A 7 21.569 6.855 14.177 1.00 0.00 C ATOM 90 C TRP A 7 22.246 7.995 14.941 1.00 0.00 C ATOM 91 O TRP A 7 23.308 8.470 14.542 1.00 0.00 O ATOM 92 CB TRP A 7 20.216 7.255 13.584 1.00 0.00 C ATOM 93 CG TRP A 7 20.316 8.204 12.389 1.00 0.00 C ATOM 94 CD1 TRP A 7 21.422 8.644 11.774 1.00 0.00 C ATOM 95 CD2 TRP A 7 19.216 8.817 11.683 1.00 0.00 C ATOM 96 NE1 TRP A 7 21.117 9.492 10.729 1.00 0.00 N ATOM 97 CE2 TRP A 7 19.733 9.601 10.672 1.00 0.00 C ATOM 98 CE3 TRP A 7 17.829 8.713 11.893 1.00 0.00 C ATOM 99 CZ2 TRP A 7 18.936 10.340 9.791 1.00 0.00 C ATOM 100 CZ3 TRP A 7 17.046 9.459 11.004 1.00 0.00 C ATOM 101 CH2 TRP A 7 17.551 10.252 9.981 1.00 0.00 C ATOM 0 H TRP A 7 21.406 5.975 16.071 1.00 0.00 H new ATOM 0 HA TRP A 7 22.193 6.588 13.324 1.00 0.00 H new ATOM 0 HB2 TRP A 7 19.685 6.354 13.276 1.00 0.00 H new ATOM 0 HB3 TRP A 7 19.616 7.728 14.361 1.00 0.00 H new ATOM 0 HD1 TRP A 7 22.426 8.369 12.060 1.00 0.00 H new ATOM 0 HE1 TRP A 7 21.785 9.954 10.112 1.00 0.00 H new ATOM 0 HE3 TRP A 7 17.402 8.106 12.678 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 19.365 10.946 9.007 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 15.973 9.415 11.122 1.00 0.00 H new ATOM 0 HH2 TRP A 7 16.879 10.798 9.335 1.00 0.00 H new ATOM 112 N ARG A 8 21.604 8.398 16.028 1.00 0.00 N ATOM 113 CA ARG A 8 22.129 9.476 16.850 1.00 0.00 C ATOM 114 C ARG A 8 23.449 9.054 17.498 1.00 0.00 C ATOM 115 O ARG A 8 24.339 9.879 17.695 1.00 0.00 O ATOM 116 CB ARG A 8 21.134 9.868 17.944 1.00 0.00 C ATOM 117 CG ARG A 8 19.899 10.544 17.346 1.00 0.00 C ATOM 118 CD ARG A 8 18.895 10.920 18.438 1.00 0.00 C ATOM 119 NE ARG A 8 17.701 11.550 17.834 1.00 0.00 N ATOM 120 CZ ARG A 8 16.638 11.968 18.532 1.00 0.00 C ATOM 121 NH1 ARG A 8 16.619 11.839 19.866 1.00 0.00 N ATOM 122 NH2 ARG A 8 15.592 12.516 17.898 1.00 0.00 N ATOM 0 H ARG A 8 20.726 7.998 16.359 1.00 0.00 H new ATOM 0 HA ARG A 8 22.297 10.336 16.202 1.00 0.00 H new ATOM 0 HB2 ARG A 8 20.833 8.981 18.502 1.00 0.00 H new ATOM 0 HB3 ARG A 8 21.615 10.542 18.653 1.00 0.00 H new ATOM 0 HG2 ARG A 8 20.199 11.438 16.799 1.00 0.00 H new ATOM 0 HG3 ARG A 8 19.426 9.875 16.627 1.00 0.00 H new ATOM 0 HD2 ARG A 8 18.603 10.031 18.997 1.00 0.00 H new ATOM 0 HD3 ARG A 8 19.358 11.605 19.148 1.00 0.00 H new ATOM 0 HE ARG A 8 17.687 11.674 16.822 1.00 0.00 H new ATOM 0 HH11 ARG A 8 17.415 11.422 20.349 1.00 0.00 H new ATOM 0 HH12 ARG A 8 15.809 12.158 20.398 1.00 0.00 H new ATOM 0 HH21 ARG A 8 15.606 12.615 16.883 1.00 0.00 H new ATOM 0 HH22 ARG A 8 14.782 12.834 18.431 1.00 0.00 H new ATOM 136 N ARG A 9 23.534 7.769 17.811 1.00 0.00 N ATOM 137 CA ARG A 9 24.739 7.224 18.411 1.00 0.00 C ATOM 138 C ARG A 9 25.869 7.172 17.381 1.00 0.00 C ATOM 139 O ARG A 9 27.035 7.359 17.723 1.00 0.00 O ATOM 140 CB ARG A 9 24.493 5.816 18.959 1.00 0.00 C ATOM 141 CG ARG A 9 23.571 5.856 20.179 1.00 0.00 C ATOM 142 CD ARG A 9 23.304 4.447 20.711 1.00 0.00 C ATOM 143 NE ARG A 9 22.459 4.515 21.923 1.00 0.00 N ATOM 144 CZ ARG A 9 22.938 4.669 23.165 1.00 0.00 C ATOM 145 NH1 ARG A 9 24.237 4.937 23.354 1.00 0.00 N ATOM 146 NH2 ARG A 9 22.117 4.556 24.218 1.00 0.00 N ATOM 0 H ARG A 9 22.788 7.090 17.660 1.00 0.00 H new ATOM 0 HA ARG A 9 25.024 7.878 19.235 1.00 0.00 H new ATOM 0 HB2 ARG A 9 24.049 5.192 18.183 1.00 0.00 H new ATOM 0 HB3 ARG A 9 25.443 5.357 19.232 1.00 0.00 H new ATOM 0 HG2 ARG A 9 24.024 6.464 20.962 1.00 0.00 H new ATOM 0 HG3 ARG A 9 22.628 6.332 19.911 1.00 0.00 H new ATOM 0 HD2 ARG A 9 22.809 3.848 19.946 1.00 0.00 H new ATOM 0 HD3 ARG A 9 24.247 3.952 20.943 1.00 0.00 H new ATOM 0 HE ARG A 9 21.448 4.440 21.806 1.00 0.00 H new ATOM 0 HH11 ARG A 9 24.862 5.024 22.552 1.00 0.00 H new ATOM 0 HH12 ARG A 9 24.601 5.054 24.300 1.00 0.00 H new ATOM 0 HH21 ARG A 9 21.128 4.353 24.074 1.00 0.00 H new ATOM 0 HH22 ARG A 9 22.481 4.673 25.164 1.00 0.00 H new ATOM 160 N LYS A 10 25.483 6.917 16.139 1.00 0.00 N ATOM 161 CA LYS A 10 26.446 6.860 15.053 1.00 0.00 C ATOM 162 C LYS A 10 26.957 8.271 14.755 1.00 0.00 C ATOM 163 O LYS A 10 28.135 8.457 14.454 1.00 0.00 O ATOM 164 CB LYS A 10 25.840 6.156 13.837 1.00 0.00 C ATOM 165 CG LYS A 10 25.991 4.638 13.951 1.00 0.00 C ATOM 166 CD LYS A 10 25.317 3.930 12.773 1.00 0.00 C ATOM 167 CE LYS A 10 25.625 2.431 12.786 1.00 0.00 C ATOM 168 NZ LYS A 10 25.023 1.769 11.608 1.00 0.00 N ATOM 0 H LYS A 10 24.516 6.748 15.861 1.00 0.00 H new ATOM 0 HA LYS A 10 27.311 6.262 15.341 1.00 0.00 H new ATOM 0 HB2 LYS A 10 24.785 6.415 13.751 1.00 0.00 H new ATOM 0 HB3 LYS A 10 26.329 6.507 12.928 1.00 0.00 H new ATOM 0 HG2 LYS A 10 27.048 4.375 13.981 1.00 0.00 H new ATOM 0 HG3 LYS A 10 25.550 4.294 14.887 1.00 0.00 H new ATOM 0 HD2 LYS A 10 24.239 4.084 12.820 1.00 0.00 H new ATOM 0 HD3 LYS A 10 25.661 4.368 11.836 1.00 0.00 H new ATOM 0 HE2 LYS A 10 26.704 2.275 12.786 1.00 0.00 H new ATOM 0 HE3 LYS A 10 25.238 1.982 13.701 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 25.241 0.752 11.632 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 23.992 1.902 11.624 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 25.412 2.186 10.739 1.00 0.00 H new ATOM 182 N LEU A 11 26.046 9.228 14.848 1.00 0.00 N ATOM 183 CA LEU A 11 26.390 10.617 14.591 1.00 0.00 C ATOM 184 C LEU A 11 27.257 11.143 15.738 1.00 0.00 C ATOM 185 O LEU A 11 28.152 11.958 15.518 1.00 0.00 O ATOM 186 CB LEU A 11 25.127 11.444 14.346 1.00 0.00 C ATOM 187 CG LEU A 11 24.407 11.191 13.020 1.00 0.00 C ATOM 188 CD1 LEU A 11 22.955 11.665 13.085 1.00 0.00 C ATOM 189 CD2 LEU A 11 25.165 11.829 11.853 1.00 0.00 C ATOM 0 H LEU A 11 25.070 9.070 15.098 1.00 0.00 H new ATOM 0 HA LEU A 11 26.981 10.702 13.679 1.00 0.00 H new ATOM 0 HB2 LEU A 11 24.427 11.252 15.159 1.00 0.00 H new ATOM 0 HB3 LEU A 11 25.392 12.500 14.397 1.00 0.00 H new ATOM 0 HG LEU A 11 24.388 10.116 12.843 1.00 0.00 H new ATOM 0 HD11 LEU A 11 22.467 11.473 12.130 1.00 0.00 H new ATOM 0 HD12 LEU A 11 22.431 11.126 13.875 1.00 0.00 H new ATOM 0 HD13 LEU A 11 22.930 12.734 13.297 1.00 0.00 H new ATOM 0 HD21 LEU A 11 24.632 11.634 10.923 1.00 0.00 H new ATOM 0 HD22 LEU A 11 25.237 12.905 12.011 1.00 0.00 H new ATOM 0 HD23 LEU A 11 26.166 11.403 11.793 1.00 0.00 H new ATOM 201 N LYS A 12 26.961 10.656 16.933 1.00 0.00 N ATOM 202 CA LYS A 12 27.760 10.996 18.098 1.00 0.00 C ATOM 203 C LYS A 12 29.170 10.428 17.928 1.00 0.00 C ATOM 204 O LYS A 12 30.155 11.092 18.246 1.00 0.00 O ATOM 205 CB LYS A 12 27.062 10.535 19.380 1.00 0.00 C ATOM 206 CG LYS A 12 27.851 10.964 20.618 1.00 0.00 C ATOM 207 CD LYS A 12 27.120 10.563 21.901 1.00 0.00 C ATOM 208 CE LYS A 12 27.675 11.320 23.108 1.00 0.00 C ATOM 209 NZ LYS A 12 27.012 10.868 24.352 1.00 0.00 N ATOM 0 H LYS A 12 26.179 10.029 17.120 1.00 0.00 H new ATOM 0 HA LYS A 12 27.860 12.078 18.188 1.00 0.00 H new ATOM 0 HB2 LYS A 12 26.057 10.954 19.422 1.00 0.00 H new ATOM 0 HB3 LYS A 12 26.955 9.450 19.370 1.00 0.00 H new ATOM 0 HG2 LYS A 12 28.840 10.506 20.600 1.00 0.00 H new ATOM 0 HG3 LYS A 12 28.000 12.044 20.602 1.00 0.00 H new ATOM 0 HD2 LYS A 12 26.055 10.769 21.796 1.00 0.00 H new ATOM 0 HD3 LYS A 12 27.223 9.490 22.062 1.00 0.00 H new ATOM 0 HE2 LYS A 12 28.750 11.159 23.183 1.00 0.00 H new ATOM 0 HE3 LYS A 12 27.521 12.391 22.975 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 27.400 11.392 25.162 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 25.989 11.044 24.284 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 27.180 9.850 24.485 1.00 0.00 H new ATOM 223 N LYS A 13 29.223 9.202 17.426 1.00 0.00 N ATOM 224 CA LYS A 13 30.497 8.540 17.200 1.00 0.00 C ATOM 225 C LYS A 13 31.271 9.290 16.113 1.00 0.00 C ATOM 226 O LYS A 13 32.492 9.413 16.189 1.00 0.00 O ATOM 227 CB LYS A 13 30.283 7.057 16.890 1.00 0.00 C ATOM 228 CG LYS A 13 31.619 6.322 16.777 1.00 0.00 C ATOM 229 CD LYS A 13 31.404 4.822 16.567 1.00 0.00 C ATOM 230 CE LYS A 13 32.741 4.087 16.448 1.00 0.00 C ATOM 231 NZ LYS A 13 32.520 2.637 16.252 1.00 0.00 N ATOM 0 H LYS A 13 28.404 8.650 17.170 1.00 0.00 H new ATOM 0 HA LYS A 13 31.106 8.568 18.103 1.00 0.00 H new ATOM 0 HB2 LYS A 13 29.679 6.601 17.674 1.00 0.00 H new ATOM 0 HB3 LYS A 13 29.727 6.953 15.958 1.00 0.00 H new ATOM 0 HG2 LYS A 13 32.194 6.730 15.946 1.00 0.00 H new ATOM 0 HG3 LYS A 13 32.206 6.486 17.681 1.00 0.00 H new ATOM 0 HD2 LYS A 13 30.833 4.413 17.400 1.00 0.00 H new ATOM 0 HD3 LYS A 13 30.814 4.658 15.665 1.00 0.00 H new ATOM 0 HE2 LYS A 13 33.311 4.490 15.611 1.00 0.00 H new ATOM 0 HE3 LYS A 13 33.335 4.252 17.347 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 33.437 2.154 16.173 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 31.995 2.253 17.063 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 31.972 2.484 15.381 1.00 0.00 H new ATOM 245 N LEU A 14 30.528 9.770 15.127 1.00 0.00 N ATOM 246 CA LEU A 14 31.126 10.518 14.035 1.00 0.00 C ATOM 247 C LEU A 14 31.796 11.777 14.592 1.00 0.00 C ATOM 248 O LEU A 14 32.949 12.062 14.275 1.00 0.00 O ATOM 249 CB LEU A 14 30.088 10.804 12.948 1.00 0.00 C ATOM 250 CG LEU A 14 30.631 11.368 11.633 1.00 0.00 C ATOM 251 CD1 LEU A 14 31.423 10.307 10.867 1.00 0.00 C ATOM 252 CD2 LEU A 14 29.506 11.965 10.787 1.00 0.00 C ATOM 0 H LEU A 14 29.517 9.655 15.062 1.00 0.00 H new ATOM 0 HA LEU A 14 31.905 9.928 13.551 1.00 0.00 H new ATOM 0 HB2 LEU A 14 29.554 9.879 12.731 1.00 0.00 H new ATOM 0 HB3 LEU A 14 29.357 11.507 13.347 1.00 0.00 H new ATOM 0 HG LEU A 14 31.322 12.178 11.868 1.00 0.00 H new ATOM 0 HD11 LEU A 14 31.798 10.734 9.937 1.00 0.00 H new ATOM 0 HD12 LEU A 14 32.262 9.970 11.475 1.00 0.00 H new ATOM 0 HD13 LEU A 14 30.774 9.460 10.642 1.00 0.00 H new ATOM 0 HD21 LEU A 14 29.919 12.359 9.858 1.00 0.00 H new ATOM 0 HD22 LEU A 14 28.773 11.192 10.559 1.00 0.00 H new ATOM 0 HD23 LEU A 14 29.023 12.771 11.340 1.00 0.00 H new ATOM 264 N ARG A 15 31.043 12.496 15.411 1.00 0.00 N ATOM 265 CA ARG A 15 31.565 13.690 16.052 1.00 0.00 C ATOM 266 C ARG A 15 32.828 13.356 16.850 1.00 0.00 C ATOM 267 O ARG A 15 33.874 13.969 16.647 1.00 0.00 O ATOM 268 CB ARG A 15 30.527 14.311 16.989 1.00 0.00 C ATOM 269 CG ARG A 15 30.461 15.828 16.807 1.00 0.00 C ATOM 270 CD ARG A 15 29.583 16.472 17.883 1.00 0.00 C ATOM 271 NE ARG A 15 28.154 16.268 17.560 1.00 0.00 N ATOM 272 CZ ARG A 15 27.142 16.785 18.269 1.00 0.00 C ATOM 273 NH1 ARG A 15 27.392 17.461 19.399 1.00 0.00 N ATOM 274 NH2 ARG A 15 25.879 16.626 17.849 1.00 0.00 N ATOM 0 H ARG A 15 30.075 12.274 15.645 1.00 0.00 H new ATOM 0 HA ARG A 15 31.806 14.408 15.268 1.00 0.00 H new ATOM 0 HB2 ARG A 15 29.548 13.875 16.792 1.00 0.00 H new ATOM 0 HB3 ARG A 15 30.779 14.076 18.023 1.00 0.00 H new ATOM 0 HG2 ARG A 15 31.466 16.247 16.854 1.00 0.00 H new ATOM 0 HG3 ARG A 15 30.063 16.062 15.820 1.00 0.00 H new ATOM 0 HD2 ARG A 15 29.810 16.038 18.857 1.00 0.00 H new ATOM 0 HD3 ARG A 15 29.800 17.538 17.951 1.00 0.00 H new ATOM 0 HE ARG A 15 27.925 15.698 16.746 1.00 0.00 H new ATOM 0 HH11 ARG A 15 28.353 17.582 19.719 1.00 0.00 H new ATOM 0 HH12 ARG A 15 26.621 17.855 19.939 1.00 0.00 H new ATOM 0 HH21 ARG A 15 25.688 16.111 16.989 1.00 0.00 H new ATOM 0 HH22 ARG A 15 25.109 17.020 18.389 1.00 0.00 H new ATOM 288 N ASN A 16 32.686 12.384 17.740 1.00 0.00 N ATOM 289 CA ASN A 16 33.778 12.017 18.625 1.00 0.00 C ATOM 290 C ASN A 16 35.020 11.695 17.791 1.00 0.00 C ATOM 291 O ASN A 16 36.121 12.139 18.114 1.00 0.00 O ATOM 292 CB ASN A 16 33.426 10.776 19.448 1.00 0.00 C ATOM 293 CG ASN A 16 34.515 10.474 20.479 1.00 0.00 C ATOM 294 OD1 ASN A 16 35.382 9.640 20.279 1.00 0.00 O ATOM 295 ND2 ASN A 16 34.423 11.198 21.590 1.00 0.00 N ATOM 0 H ASN A 16 31.832 11.840 17.867 1.00 0.00 H new ATOM 0 HA ASN A 16 33.963 12.855 19.297 1.00 0.00 H new ATOM 0 HB2 ASN A 16 32.473 10.930 19.955 1.00 0.00 H new ATOM 0 HB3 ASN A 16 33.300 9.920 18.785 1.00 0.00 H new ATOM 0 HD21 ASN A 16 35.104 11.072 22.339 1.00 0.00 H new ATOM 0 HD22 ASN A 16 33.672 11.880 21.694 1.00 0.00 H new ATOM 302 N ALA A 17 34.800 10.926 16.736 1.00 0.00 N ATOM 303 CA ALA A 17 35.901 10.454 15.912 1.00 0.00 C ATOM 304 C ALA A 17 36.537 11.644 15.189 1.00 0.00 C ATOM 305 O ALA A 17 37.759 11.721 15.070 1.00 0.00 O ATOM 306 CB ALA A 17 35.392 9.387 14.942 1.00 0.00 C ATOM 0 H ALA A 17 33.877 10.618 16.432 1.00 0.00 H new ATOM 0 HA ALA A 17 36.672 9.992 16.529 1.00 0.00 H new ATOM 0 HB1 ALA A 17 36.218 9.033 14.324 1.00 0.00 H new ATOM 0 HB2 ALA A 17 34.976 8.552 15.505 1.00 0.00 H new ATOM 0 HB3 ALA A 17 34.619 9.815 14.304 1.00 0.00 H new ATOM 312 N LEU A 18 35.680 12.541 14.725 1.00 0.00 N ATOM 313 CA LEU A 18 36.139 13.702 13.982 1.00 0.00 C ATOM 314 C LEU A 18 37.018 14.567 14.889 1.00 0.00 C ATOM 315 O LEU A 18 38.055 15.069 14.459 1.00 0.00 O ATOM 316 CB LEU A 18 34.954 14.454 13.374 1.00 0.00 C ATOM 317 CG LEU A 18 35.294 15.725 12.594 1.00 0.00 C ATOM 318 CD1 LEU A 18 36.191 15.409 11.395 1.00 0.00 C ATOM 319 CD2 LEU A 18 34.025 16.471 12.180 1.00 0.00 C ATOM 0 H LEU A 18 34.669 12.487 14.849 1.00 0.00 H new ATOM 0 HA LEU A 18 36.756 13.394 13.138 1.00 0.00 H new ATOM 0 HB2 LEU A 18 34.421 13.775 12.708 1.00 0.00 H new ATOM 0 HB3 LEU A 18 34.266 14.718 14.177 1.00 0.00 H new ATOM 0 HG LEU A 18 35.857 16.388 13.251 1.00 0.00 H new ATOM 0 HD11 LEU A 18 36.418 16.330 10.858 1.00 0.00 H new ATOM 0 HD12 LEU A 18 37.118 14.955 11.744 1.00 0.00 H new ATOM 0 HD13 LEU A 18 35.677 14.717 10.728 1.00 0.00 H new ATOM 0 HD21 LEU A 18 34.296 17.371 11.627 1.00 0.00 H new ATOM 0 HD22 LEU A 18 33.414 15.827 11.548 1.00 0.00 H new ATOM 0 HD23 LEU A 18 33.459 16.748 13.070 1.00 0.00 H new ATOM 331 N LYS A 19 36.569 14.715 16.127 1.00 0.00 N ATOM 332 CA LYS A 19 37.286 15.536 17.089 1.00 0.00 C ATOM 333 C LYS A 19 38.613 14.860 17.441 1.00 0.00 C ATOM 334 O LYS A 19 39.609 15.536 17.692 1.00 0.00 O ATOM 335 CB LYS A 19 36.403 15.829 18.304 1.00 0.00 C ATOM 336 CG LYS A 19 35.277 16.800 17.942 1.00 0.00 C ATOM 337 CD LYS A 19 34.335 17.014 19.128 1.00 0.00 C ATOM 338 CE LYS A 19 34.963 17.944 20.167 1.00 0.00 C ATOM 339 NZ LYS A 19 33.999 18.237 21.251 1.00 0.00 N ATOM 0 H LYS A 19 35.719 14.281 16.486 1.00 0.00 H new ATOM 0 HA LYS A 19 37.528 16.507 16.657 1.00 0.00 H new ATOM 0 HB2 LYS A 19 35.979 14.899 18.682 1.00 0.00 H new ATOM 0 HB3 LYS A 19 37.009 16.252 19.105 1.00 0.00 H new ATOM 0 HG2 LYS A 19 35.701 17.755 17.633 1.00 0.00 H new ATOM 0 HG3 LYS A 19 34.715 16.411 17.093 1.00 0.00 H new ATOM 0 HD2 LYS A 19 33.394 17.438 18.777 1.00 0.00 H new ATOM 0 HD3 LYS A 19 34.101 16.054 19.588 1.00 0.00 H new ATOM 0 HE2 LYS A 19 35.858 17.482 20.583 1.00 0.00 H new ATOM 0 HE3 LYS A 19 35.276 18.873 19.690 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 34.442 18.870 21.948 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 33.157 18.698 20.851 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 33.720 17.350 21.717 1.00 0.00 H new ATOM 353 N LYS A 20 38.582 13.536 17.450 1.00 0.00 N ATOM 354 CA LYS A 20 39.775 12.762 17.750 1.00 0.00 C ATOM 355 C LYS A 20 40.791 12.941 16.621 1.00 0.00 C ATOM 356 O LYS A 20 41.996 12.981 16.865 1.00 0.00 O ATOM 357 CB LYS A 20 39.411 11.301 18.023 1.00 0.00 C ATOM 358 CG LYS A 20 40.572 10.562 18.691 1.00 0.00 C ATOM 359 CD LYS A 20 40.228 9.089 18.916 1.00 0.00 C ATOM 360 CE LYS A 20 41.418 8.332 19.509 1.00 0.00 C ATOM 361 NZ LYS A 20 41.065 6.915 19.749 1.00 0.00 N ATOM 0 H LYS A 20 37.750 12.979 17.254 1.00 0.00 H new ATOM 0 HA LYS A 20 40.245 13.126 18.664 1.00 0.00 H new ATOM 0 HB2 LYS A 20 38.530 11.256 18.663 1.00 0.00 H new ATOM 0 HB3 LYS A 20 39.151 10.806 17.087 1.00 0.00 H new ATOM 0 HG2 LYS A 20 41.463 10.640 18.069 1.00 0.00 H new ATOM 0 HG3 LYS A 20 40.807 11.034 19.645 1.00 0.00 H new ATOM 0 HD2 LYS A 20 39.372 9.010 19.586 1.00 0.00 H new ATOM 0 HD3 LYS A 20 39.936 8.632 17.971 1.00 0.00 H new ATOM 0 HE2 LYS A 20 42.269 8.391 18.830 1.00 0.00 H new ATOM 0 HE3 LYS A 20 41.724 8.800 20.445 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 41.884 6.417 20.151 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 40.267 6.864 20.414 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 40.795 6.467 18.850 1.00 0.00 H new ATOM 375 N LYS A 21 40.268 13.042 15.408 1.00 0.00 N ATOM 376 CA LYS A 21 41.114 13.238 14.242 1.00 0.00 C ATOM 377 C LYS A 21 41.726 14.640 14.291 1.00 0.00 C ATOM 378 O LYS A 21 42.896 14.822 13.964 1.00 0.00 O ATOM 379 CB LYS A 21 40.332 12.953 12.959 1.00 0.00 C ATOM 380 CG LYS A 21 40.117 11.450 12.770 1.00 0.00 C ATOM 381 CD LYS A 21 39.173 11.173 11.598 1.00 0.00 C ATOM 382 CE LYS A 21 38.974 9.670 11.397 1.00 0.00 C ATOM 383 NZ LYS A 21 38.116 9.414 10.219 1.00 0.00 N ATOM 0 H LYS A 21 39.269 12.992 15.207 1.00 0.00 H new ATOM 0 HA LYS A 21 41.941 12.528 14.248 1.00 0.00 H new ATOM 0 HB2 LYS A 21 39.368 13.460 12.996 1.00 0.00 H new ATOM 0 HB3 LYS A 21 40.872 13.357 12.103 1.00 0.00 H new ATOM 0 HG2 LYS A 21 41.075 10.962 12.593 1.00 0.00 H new ATOM 0 HG3 LYS A 21 39.704 11.021 13.683 1.00 0.00 H new ATOM 0 HD2 LYS A 21 38.210 11.649 11.782 1.00 0.00 H new ATOM 0 HD3 LYS A 21 39.579 11.615 10.688 1.00 0.00 H new ATOM 0 HE2 LYS A 21 39.940 9.184 11.263 1.00 0.00 H new ATOM 0 HE3 LYS A 21 38.519 9.235 12.287 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 37.991 8.389 10.097 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 37.188 9.861 10.362 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 38.565 9.812 9.369 1.00 0.00 H new ATOM 397 N LEU A 22 40.904 15.595 14.702 1.00 0.00 N ATOM 398 CA LEU A 22 41.337 16.981 14.758 1.00 0.00 C ATOM 399 C LEU A 22 42.349 17.149 15.893 1.00 0.00 C ATOM 400 O LEU A 22 43.241 17.993 15.814 1.00 0.00 O ATOM 401 CB LEU A 22 40.129 17.915 14.869 1.00 0.00 C ATOM 402 CG LEU A 22 39.233 18.001 13.632 1.00 0.00 C ATOM 403 CD1 LEU A 22 37.865 18.587 13.986 1.00 0.00 C ATOM 404 CD2 LEU A 22 39.919 18.784 12.510 1.00 0.00 C ATOM 0 H LEU A 22 39.941 15.436 14.999 1.00 0.00 H new ATOM 0 HA LEU A 22 41.844 17.260 13.834 1.00 0.00 H new ATOM 0 HB2 LEU A 22 39.520 17.590 15.713 1.00 0.00 H new ATOM 0 HB3 LEU A 22 40.489 18.917 15.103 1.00 0.00 H new ATOM 0 HG LEU A 22 39.065 16.990 13.262 1.00 0.00 H new ATOM 0 HD11 LEU A 22 37.248 18.637 13.089 1.00 0.00 H new ATOM 0 HD12 LEU A 22 37.378 17.953 14.727 1.00 0.00 H new ATOM 0 HD13 LEU A 22 37.993 19.589 14.395 1.00 0.00 H new ATOM 0 HD21 LEU A 22 39.260 18.830 11.643 1.00 0.00 H new ATOM 0 HD22 LEU A 22 40.138 19.795 12.853 1.00 0.00 H new ATOM 0 HD23 LEU A 22 40.848 18.285 12.234 1.00 0.00 H new ATOM 416 N LYS A 23 42.179 16.333 16.921 1.00 0.00 N ATOM 417 CA LYS A 23 43.108 16.331 18.039 1.00 0.00 C ATOM 418 C LYS A 23 44.502 15.951 17.537 1.00 0.00 C ATOM 419 O LYS A 23 45.493 16.575 17.915 1.00 0.00 O ATOM 420 CB LYS A 23 42.593 15.431 19.163 1.00 0.00 C ATOM 421 CG LYS A 23 43.555 15.433 20.353 1.00 0.00 C ATOM 422 CD LYS A 23 43.045 14.525 21.474 1.00 0.00 C ATOM 423 CE LYS A 23 44.050 14.458 22.625 1.00 0.00 C ATOM 424 NZ LYS A 23 43.581 13.518 23.668 1.00 0.00 N ATOM 0 H LYS A 23 41.411 15.667 17.004 1.00 0.00 H new ATOM 0 HA LYS A 23 43.185 17.329 18.472 1.00 0.00 H new ATOM 0 HB2 LYS A 23 41.610 15.773 19.486 1.00 0.00 H new ATOM 0 HB3 LYS A 23 42.471 14.414 18.792 1.00 0.00 H new ATOM 0 HG2 LYS A 23 44.540 15.098 20.029 1.00 0.00 H new ATOM 0 HG3 LYS A 23 43.672 16.450 20.729 1.00 0.00 H new ATOM 0 HD2 LYS A 23 42.089 14.898 21.842 1.00 0.00 H new ATOM 0 HD3 LYS A 23 42.867 13.523 21.083 1.00 0.00 H new ATOM 0 HE2 LYS A 23 45.022 14.138 22.249 1.00 0.00 H new ATOM 0 HE3 LYS A 23 44.186 15.450 23.056 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 44.202 13.585 24.500 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 42.608 13.761 23.942 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 43.604 12.547 23.296 1.00 0.00 H new ATOM 438 N GLY A 24 44.535 14.932 16.692 1.00 0.00 N ATOM 439 CA GLY A 24 45.791 14.464 16.132 1.00 0.00 C ATOM 440 C GLY A 24 45.980 12.967 16.385 1.00 0.00 C ATOM 441 O GLY A 24 46.834 12.333 15.767 1.00 0.00 O ATOM 0 H GLY A 24 43.711 14.417 16.381 1.00 0.00 H new ATOM 0 HA2 GLY A 24 45.811 14.661 15.060 1.00 0.00 H new ATOM 0 HA3 GLY A 24 46.619 15.018 16.573 1.00 0.00 H new ATOM 445 N GLU A 25 45.171 12.447 17.295 1.00 0.00 N ATOM 446 CA GLU A 25 45.201 11.026 17.599 1.00 0.00 C ATOM 447 C GLU A 25 44.497 10.233 16.496 1.00 0.00 C ATOM 448 O GLU A 25 43.275 10.096 16.509 1.00 0.00 O ATOM 449 CB GLU A 25 44.572 10.743 18.964 1.00 0.00 C ATOM 450 CG GLU A 25 45.394 11.377 20.089 1.00 0.00 C ATOM 451 CD GLU A 25 44.961 10.839 21.454 1.00 0.00 C ATOM 452 OE1 GLU A 25 43.900 11.294 21.934 1.00 0.00 O ATOM 453 OE2 GLU A 25 45.701 9.985 21.987 1.00 0.00 O ATOM 0 H GLU A 25 44.490 12.984 17.832 1.00 0.00 H new ATOM 0 HA GLU A 25 46.242 10.706 17.643 1.00 0.00 H new ATOM 0 HB2 GLU A 25 43.555 11.134 18.988 1.00 0.00 H new ATOM 0 HB3 GLU A 25 44.504 9.666 19.121 1.00 0.00 H new ATOM 0 HG2 GLU A 25 46.453 11.170 19.932 1.00 0.00 H new ATOM 0 HG3 GLU A 25 45.274 12.460 20.066 1.00 0.00 H new ATOM 460 N LYS A 26 45.298 9.731 15.568 1.00 0.00 N ATOM 461 CA LYS A 26 44.762 9.007 14.428 1.00 0.00 C ATOM 462 C LYS A 26 45.892 8.234 13.742 1.00 0.00 C ATOM 463 O LYS A 26 45.662 7.593 12.745 1.00 0.00 O ATOM 464 CB LYS A 26 44.013 9.959 13.493 1.00 0.00 C ATOM 465 CG LYS A 26 44.892 11.149 13.103 1.00 0.00 C ATOM 466 CD LYS A 26 44.277 11.928 11.939 1.00 0.00 C ATOM 467 CE LYS A 26 45.101 13.176 11.616 1.00 0.00 C ATOM 468 NZ LYS A 26 46.380 12.801 10.973 1.00 0.00 N ATOM 469 OXT LYS A 26 47.040 8.346 14.324 1.00 0.00 O ATOM 0 H LYS A 26 46.315 9.811 15.582 1.00 0.00 H new ATOM 0 HA LYS A 26 44.026 8.273 14.755 1.00 0.00 H new ATOM 0 HB2 LYS A 26 43.701 9.423 12.596 1.00 0.00 H new ATOM 0 HB3 LYS A 26 43.107 10.317 13.982 1.00 0.00 H new ATOM 0 HG2 LYS A 26 45.017 11.809 13.961 1.00 0.00 H new ATOM 0 HG3 LYS A 26 45.885 10.796 12.825 1.00 0.00 H new ATOM 0 HD2 LYS A 26 44.220 11.288 11.059 1.00 0.00 H new ATOM 0 HD3 LYS A 26 43.256 12.217 12.190 1.00 0.00 H new ATOM 0 HE2 LYS A 26 44.534 13.832 10.956 1.00 0.00 H new ATOM 0 HE3 LYS A 26 45.297 13.736 12.530 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 46.904 13.661 10.715 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 46.948 12.235 11.635 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 46.188 12.243 10.117 1.00 0.00 H new TER 483 LYS A 26