USER MOD reduce.3.24.130724 H: found=0, std=0, add=250, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 248 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 ARG N :NH3+ -169:sc= -0.0472 (180deg=-0.128) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 LYS NZ :NH3+ 157:sc= -0.0924 (180deg=-0.41) USER MOD Single : A 6 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 ASN : amide:sc= 0 X(o=0,f=0.45) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 5.043 3.186 -5.687 1.00 44.15 N ATOM 2 CA ARG A 1 5.464 3.999 -4.553 1.00 20.24 C ATOM 3 C ARG A 1 5.797 3.121 -3.349 1.00 50.53 C ATOM 4 O ARG A 1 5.277 3.330 -2.253 1.00 54.33 O ATOM 5 CB ARG A 1 4.368 4.999 -4.180 1.00 41.02 C ATOM 6 CG ARG A 1 3.902 5.854 -5.347 1.00 75.22 C ATOM 7 CD ARG A 1 3.518 7.254 -4.894 1.00 64.11 C ATOM 8 NE ARG A 1 2.092 7.515 -5.069 1.00 21.42 N ATOM 9 CZ ARG A 1 1.492 8.626 -4.657 1.00 22.12 C ATOM 10 NH1 ARG A 1 2.192 9.575 -4.050 1.00 34.31 N ATOM 11 NH2 ARG A 1 0.190 8.790 -4.852 1.00 61.12 N ATOM 0 H1 ARG A 1 5.002 3.777 -6.542 1.00 44.15 H new ATOM 0 H2 ARG A 1 5.724 2.414 -5.833 1.00 44.15 H new ATOM 0 H3 ARG A 1 4.102 2.786 -5.497 1.00 44.15 H new ATOM 0 HA ARG A 1 6.362 4.545 -4.843 1.00 20.24 H new ATOM 0 HB2 ARG A 1 3.514 4.456 -3.775 1.00 41.02 H new ATOM 0 HB3 ARG A 1 4.736 5.650 -3.387 1.00 41.02 H new ATOM 0 HG2 ARG A 1 4.694 5.916 -6.093 1.00 75.22 H new ATOM 0 HG3 ARG A 1 3.047 5.379 -5.829 1.00 75.22 H new ATOM 0 HD2 ARG A 1 3.783 7.381 -3.844 1.00 64.11 H new ATOM 0 HD3 ARG A 1 4.093 7.988 -5.459 1.00 64.11 H new ATOM 0 HE ARG A 1 1.526 6.805 -5.533 1.00 21.42 H new ATOM 0 HH11 ARG A 1 3.193 9.452 -3.899 1.00 34.31 H new ATOM 0 HH12 ARG A 1 1.729 10.427 -3.734 1.00 34.31 H new ATOM 0 HH21 ARG A 1 -0.351 8.062 -5.319 1.00 61.12 H new ATOM 0 HH22 ARG A 1 -0.270 9.644 -4.535 1.00 61.12 H new ATOM 25 N ARG A 2 6.667 2.139 -3.562 1.00 53.42 N ATOM 26 CA ARG A 2 7.068 1.229 -2.496 1.00 54.40 C ATOM 27 C ARG A 2 8.500 0.746 -2.704 1.00 32.21 C ATOM 28 O ARG A 2 8.757 -0.125 -3.535 1.00 20.32 O ATOM 29 CB ARG A 2 6.118 0.032 -2.434 1.00 55.03 C ATOM 30 CG ARG A 2 6.138 -0.693 -1.099 1.00 33.32 C ATOM 31 CD ARG A 2 5.237 -1.919 -1.117 1.00 1.54 C ATOM 32 NE ARG A 2 3.887 -1.599 -1.572 1.00 12.33 N ATOM 33 CZ ARG A 2 2.989 -0.968 -0.823 1.00 0.12 C ATOM 34 NH1 ARG A 2 3.297 -0.591 0.410 1.00 12.05 N ATOM 35 NH2 ARG A 2 1.781 -0.712 -1.308 1.00 34.53 N ATOM 0 H ARG A 2 7.108 1.953 -4.463 1.00 53.42 H new ATOM 0 HA ARG A 2 7.019 1.771 -1.552 1.00 54.40 H new ATOM 0 HB2 ARG A 2 5.103 0.374 -2.637 1.00 55.03 H new ATOM 0 HB3 ARG A 2 6.382 -0.671 -3.224 1.00 55.03 H new ATOM 0 HG2 ARG A 2 7.159 -0.994 -0.862 1.00 33.32 H new ATOM 0 HG3 ARG A 2 5.815 -0.014 -0.310 1.00 33.32 H new ATOM 0 HD2 ARG A 2 5.669 -2.677 -1.770 1.00 1.54 H new ATOM 0 HD3 ARG A 2 5.190 -2.349 -0.117 1.00 1.54 H new ATOM 0 HE ARG A 2 3.619 -1.875 -2.517 1.00 12.33 H new ATOM 0 HH11 ARG A 2 4.225 -0.785 0.786 1.00 12.05 H new ATOM 0 HH12 ARG A 2 2.606 -0.107 0.983 1.00 12.05 H new ATOM 0 HH21 ARG A 2 1.541 -1.000 -2.257 1.00 34.53 H new ATOM 0 HH22 ARG A 2 1.092 -0.228 -0.732 1.00 34.53 H new ATOM 49 N SER A 3 9.428 1.317 -1.944 1.00 3.53 N ATOM 50 CA SER A 3 10.835 0.948 -2.047 1.00 41.05 C ATOM 51 C SER A 3 11.643 1.562 -0.908 1.00 64.33 C ATOM 52 O SER A 3 12.553 0.932 -0.368 1.00 74.51 O ATOM 53 CB SER A 3 11.405 1.400 -3.393 1.00 70.04 C ATOM 54 OG SER A 3 12.423 0.520 -3.838 1.00 30.14 O ATOM 0 H SER A 3 9.231 2.038 -1.249 1.00 3.53 H new ATOM 0 HA SER A 3 10.907 -0.137 -1.976 1.00 41.05 H new ATOM 0 HB2 SER A 3 10.607 1.442 -4.134 1.00 70.04 H new ATOM 0 HB3 SER A 3 11.807 2.409 -3.301 1.00 70.04 H new ATOM 0 HG SER A 3 12.769 0.830 -4.701 1.00 30.14 H new ATOM 60 N ARG A 4 11.305 2.795 -0.549 1.00 13.53 N ATOM 61 CA ARG A 4 11.999 3.496 0.525 1.00 31.01 C ATOM 62 C ARG A 4 11.379 3.165 1.880 1.00 50.53 C ATOM 63 O ARG A 4 11.028 4.060 2.649 1.00 1.22 O ATOM 64 CB ARG A 4 11.957 5.007 0.288 1.00 71.30 C ATOM 65 CG ARG A 4 10.575 5.529 -0.069 1.00 71.14 C ATOM 66 CD ARG A 4 10.408 5.679 -1.573 1.00 50.34 C ATOM 67 NE ARG A 4 9.016 5.524 -1.988 1.00 2.11 N ATOM 68 CZ ARG A 4 8.068 6.416 -1.726 1.00 15.12 C ATOM 69 NH1 ARG A 4 8.359 7.521 -1.054 1.00 44.31 N ATOM 70 NH2 ARG A 4 6.824 6.204 -2.136 1.00 73.25 N ATOM 0 H ARG A 4 10.555 3.330 -0.986 1.00 13.53 H new ATOM 0 HA ARG A 4 13.037 3.165 0.529 1.00 31.01 H new ATOM 0 HB2 ARG A 4 12.308 5.517 1.185 1.00 71.30 H new ATOM 0 HB3 ARG A 4 12.650 5.260 -0.514 1.00 71.30 H new ATOM 0 HG2 ARG A 4 9.817 4.847 0.316 1.00 71.14 H new ATOM 0 HG3 ARG A 4 10.413 6.492 0.414 1.00 71.14 H new ATOM 0 HD2 ARG A 4 10.771 6.659 -1.882 1.00 50.34 H new ATOM 0 HD3 ARG A 4 11.023 4.936 -2.082 1.00 50.34 H new ATOM 0 HE ARG A 4 8.758 4.685 -2.507 1.00 2.11 H new ATOM 0 HH11 ARG A 4 9.314 7.688 -0.736 1.00 44.31 H new ATOM 0 HH12 ARG A 4 7.628 8.204 -0.855 1.00 44.31 H new ATOM 0 HH21 ARG A 4 6.595 5.355 -2.653 1.00 73.25 H new ATOM 0 HH22 ARG A 4 6.097 6.890 -1.934 1.00 73.25 H new ATOM 84 N LYS A 5 11.246 1.874 2.165 1.00 44.54 N ATOM 85 CA LYS A 5 10.670 1.424 3.426 1.00 52.12 C ATOM 86 C LYS A 5 10.905 -0.069 3.629 1.00 23.13 C ATOM 87 O LYS A 5 11.181 -0.517 4.741 1.00 31.52 O ATOM 88 CB LYS A 5 9.169 1.724 3.460 1.00 25.12 C ATOM 89 CG LYS A 5 8.543 1.538 4.832 1.00 44.44 C ATOM 90 CD LYS A 5 7.238 0.766 4.749 1.00 72.44 C ATOM 91 CE LYS A 5 7.462 -0.728 4.927 1.00 31.20 C ATOM 92 NZ LYS A 5 7.903 -1.062 6.310 1.00 52.32 N ATOM 0 H LYS A 5 11.530 1.121 1.539 1.00 44.54 H new ATOM 0 HA LYS A 5 11.161 1.965 4.235 1.00 52.12 H new ATOM 0 HB2 LYS A 5 9.004 2.750 3.131 1.00 25.12 H new ATOM 0 HB3 LYS A 5 8.661 1.075 2.747 1.00 25.12 H new ATOM 0 HG2 LYS A 5 9.239 1.008 5.482 1.00 44.44 H new ATOM 0 HG3 LYS A 5 8.362 2.513 5.286 1.00 44.44 H new ATOM 0 HD2 LYS A 5 6.552 1.126 5.515 1.00 72.44 H new ATOM 0 HD3 LYS A 5 6.765 0.952 3.785 1.00 72.44 H new ATOM 0 HE2 LYS A 5 6.540 -1.263 4.701 1.00 31.20 H new ATOM 0 HE3 LYS A 5 8.212 -1.070 4.214 1.00 31.20 H new ATOM 0 HZ1 LYS A 5 7.676 -2.056 6.516 1.00 52.32 H new ATOM 0 HZ2 LYS A 5 8.930 -0.917 6.392 1.00 52.32 H new ATOM 0 HZ3 LYS A 5 7.412 -0.447 6.989 1.00 52.32 H new ATOM 106 N ASN A 6 10.796 -0.834 2.548 1.00 41.44 N ATOM 107 CA ASN A 6 10.998 -2.277 2.608 1.00 43.31 C ATOM 108 C ASN A 6 12.394 -2.609 3.127 1.00 70.22 C ATOM 109 O ASN A 6 12.600 -3.636 3.772 1.00 75.43 O ATOM 110 CB ASN A 6 10.794 -2.900 1.225 1.00 2.54 C ATOM 111 CG ASN A 6 10.940 -4.409 1.244 1.00 13.11 C ATOM 112 OD1 ASN A 6 11.962 -4.950 0.824 1.00 64.31 O ATOM 113 ND2 ASN A 6 9.914 -5.096 1.733 1.00 72.03 N ATOM 0 H ASN A 6 10.569 -0.479 1.619 1.00 41.44 H new ATOM 0 HA ASN A 6 10.264 -2.693 3.298 1.00 43.31 H new ATOM 0 HB2 ASN A 6 9.803 -2.638 0.854 1.00 2.54 H new ATOM 0 HB3 ASN A 6 11.517 -2.476 0.528 1.00 2.54 H new ATOM 0 HD21 ASN A 6 9.954 -6.114 1.771 1.00 72.03 H new ATOM 0 HD22 ASN A 6 9.086 -4.605 2.070 1.00 72.03 H new ATOM 120 N GLY A 7 13.351 -1.731 2.840 1.00 33.35 N ATOM 121 CA GLY A 7 14.715 -1.949 3.286 1.00 53.12 C ATOM 122 C GLY A 7 14.957 -1.427 4.688 1.00 10.11 C ATOM 123 O GLY A 7 15.441 -0.309 4.866 1.00 1.22 O ATOM 0 H GLY A 7 13.206 -0.873 2.307 1.00 33.35 H new ATOM 0 HA2 GLY A 7 14.938 -3.016 3.255 1.00 53.12 H new ATOM 0 HA3 GLY A 7 15.402 -1.460 2.596 1.00 53.12 H new ATOM 127 N ILE A 8 14.619 -2.237 5.686 1.00 55.42 N ATOM 128 CA ILE A 8 14.802 -1.849 7.079 1.00 32.30 C ATOM 129 C ILE A 8 16.248 -1.452 7.353 1.00 1.24 C ATOM 130 O ILE A 8 16.513 -0.418 7.965 1.00 45.21 O ATOM 131 CB ILE A 8 14.404 -2.988 8.037 1.00 55.41 C ATOM 132 CG1 ILE A 8 12.973 -3.448 7.750 1.00 70.34 C ATOM 133 CG2 ILE A 8 14.540 -2.535 9.483 1.00 73.10 C ATOM 134 CD1 ILE A 8 12.867 -4.922 7.424 1.00 55.42 C ATOM 0 H ILE A 8 14.217 -3.165 5.556 1.00 55.42 H new ATOM 0 HA ILE A 8 14.152 -0.992 7.256 1.00 32.30 H new ATOM 0 HB ILE A 8 15.076 -3.831 7.876 1.00 55.41 H new ATOM 0 HG12 ILE A 8 12.349 -3.230 8.617 1.00 70.34 H new ATOM 0 HG13 ILE A 8 12.574 -2.870 6.916 1.00 70.34 H new ATOM 0 HG21 ILE A 8 14.255 -3.350 10.148 1.00 73.10 H new ATOM 0 HG22 ILE A 8 15.574 -2.251 9.679 1.00 73.10 H new ATOM 0 HG23 ILE A 8 13.888 -1.679 9.659 1.00 73.10 H new ATOM 0 HD11 ILE A 8 11.825 -5.178 7.232 1.00 55.42 H new ATOM 0 HD12 ILE A 8 13.464 -5.143 6.539 1.00 55.42 H new ATOM 0 HD13 ILE A 8 13.235 -5.508 8.266 1.00 55.42 H new ATOM 146 N GLY A 9 17.181 -2.281 6.895 1.00 43.43 N ATOM 147 CA GLY A 9 18.590 -1.998 7.099 1.00 50.41 C ATOM 148 C GLY A 9 19.442 -2.415 5.917 1.00 64.00 C ATOM 149 O GLY A 9 20.652 -2.605 6.051 1.00 15.30 O ATOM 0 H GLY A 9 16.986 -3.143 6.386 1.00 43.43 H new ATOM 0 HA2 GLY A 9 18.721 -0.931 7.279 1.00 50.41 H new ATOM 0 HA3 GLY A 9 18.936 -2.517 7.993 1.00 50.41 H new ATOM 153 N TYR A 10 18.812 -2.560 4.757 1.00 72.11 N ATOM 154 CA TYR A 10 19.520 -2.962 3.547 1.00 32.13 C ATOM 155 C TYR A 10 20.341 -1.805 2.987 1.00 24.10 C ATOM 156 O TYR A 10 21.554 -1.919 2.809 1.00 32.13 O ATOM 157 CB TYR A 10 18.529 -3.457 2.492 1.00 41.30 C ATOM 158 CG TYR A 10 17.905 -4.793 2.826 1.00 4.11 C ATOM 159 CD1 TYR A 10 16.952 -4.905 3.831 1.00 4.22 C ATOM 160 CD2 TYR A 10 18.269 -5.944 2.138 1.00 44.52 C ATOM 161 CE1 TYR A 10 16.380 -6.124 4.141 1.00 42.44 C ATOM 162 CE2 TYR A 10 17.701 -7.166 2.439 1.00 25.14 C ATOM 163 CZ TYR A 10 16.758 -7.251 3.442 1.00 74.14 C ATOM 164 OH TYR A 10 16.191 -8.467 3.746 1.00 74.40 O ATOM 0 H TYR A 10 17.812 -2.405 4.629 1.00 72.11 H new ATOM 0 HA TYR A 10 20.200 -3.774 3.806 1.00 32.13 H new ATOM 0 HB2 TYR A 10 17.738 -2.716 2.372 1.00 41.30 H new ATOM 0 HB3 TYR A 10 19.041 -3.534 1.533 1.00 41.30 H new ATOM 0 HD1 TYR A 10 16.653 -4.024 4.379 1.00 4.22 H new ATOM 0 HD2 TYR A 10 19.009 -5.882 1.354 1.00 44.52 H new ATOM 0 HE1 TYR A 10 15.641 -6.194 4.926 1.00 42.44 H new ATOM 0 HE2 TYR A 10 17.993 -8.050 1.892 1.00 25.14 H new ATOM 0 HH TYR A 10 16.566 -9.158 3.161 1.00 74.40 H new ATOM 174 N ALA A 11 19.671 -0.691 2.711 1.00 22.14 N ATOM 175 CA ALA A 11 20.338 0.488 2.174 1.00 1.41 C ATOM 176 C ALA A 11 21.209 1.157 3.232 1.00 22.45 C ATOM 177 O ALA A 11 22.369 1.483 2.979 1.00 1.12 O ATOM 178 CB ALA A 11 19.313 1.474 1.633 1.00 72.32 C ATOM 0 H ALA A 11 18.667 -0.581 2.851 1.00 22.14 H new ATOM 0 HA ALA A 11 20.985 0.167 1.358 1.00 1.41 H new ATOM 0 HB1 ALA A 11 19.825 2.350 1.235 1.00 72.32 H new ATOM 0 HB2 ALA A 11 18.735 1.000 0.839 1.00 72.32 H new ATOM 0 HB3 ALA A 11 18.643 1.780 2.436 1.00 72.32 H new ATOM 184 N ILE A 12 20.643 1.357 4.418 1.00 52.45 N ATOM 185 CA ILE A 12 21.369 1.986 5.514 1.00 52.42 C ATOM 186 C ILE A 12 22.599 1.171 5.898 1.00 50.22 C ATOM 187 O ILE A 12 23.698 1.709 6.026 1.00 11.33 O ATOM 188 CB ILE A 12 20.474 2.160 6.755 1.00 10.13 C ATOM 189 CG1 ILE A 12 19.132 2.780 6.361 1.00 71.02 C ATOM 190 CG2 ILE A 12 21.175 3.019 7.797 1.00 14.22 C ATOM 191 CD1 ILE A 12 17.963 1.831 6.504 1.00 74.03 C ATOM 0 H ILE A 12 19.684 1.092 4.644 1.00 52.45 H new ATOM 0 HA ILE A 12 21.683 2.969 5.162 1.00 52.42 H new ATOM 0 HB ILE A 12 20.285 1.178 7.189 1.00 10.13 H new ATOM 0 HG12 ILE A 12 18.952 3.660 6.978 1.00 71.02 H new ATOM 0 HG13 ILE A 12 19.188 3.121 5.327 1.00 71.02 H new ATOM 0 HG21 ILE A 12 20.530 3.133 8.668 1.00 14.22 H new ATOM 0 HG22 ILE A 12 22.107 2.540 8.096 1.00 14.22 H new ATOM 0 HG23 ILE A 12 21.391 4.000 7.374 1.00 14.22 H new ATOM 0 HD11 ILE A 12 17.045 2.338 6.207 1.00 74.03 H new ATOM 0 HD12 ILE A 12 18.120 0.962 5.866 1.00 74.03 H new ATOM 0 HD13 ILE A 12 17.881 1.509 7.542 1.00 74.03 H new ATOM 203 N GLY A 13 22.406 -0.132 6.078 1.00 2.03 N ATOM 204 CA GLY A 13 23.509 -1.001 6.444 1.00 61.40 C ATOM 205 C GLY A 13 24.572 -1.075 5.366 1.00 52.35 C ATOM 206 O GLY A 13 25.746 -1.305 5.656 1.00 50.41 O ATOM 0 H GLY A 13 21.506 -0.601 5.977 1.00 2.03 H new ATOM 0 HA2 GLY A 13 23.959 -0.641 7.369 1.00 61.40 H new ATOM 0 HA3 GLY A 13 23.128 -2.003 6.643 1.00 61.40 H new ATOM 210 N TYR A 14 24.160 -0.881 4.118 1.00 41.24 N ATOM 211 CA TYR A 14 25.085 -0.930 2.991 1.00 32.23 C ATOM 212 C TYR A 14 26.243 0.042 3.194 1.00 54.31 C ATOM 213 O TYR A 14 27.410 -0.335 3.093 1.00 14.11 O ATOM 214 CB TYR A 14 24.352 -0.604 1.689 1.00 65.55 C ATOM 215 CG TYR A 14 25.086 -1.067 0.450 1.00 74.32 C ATOM 216 CD1 TYR A 14 26.070 -0.280 -0.134 1.00 2.21 C ATOM 217 CD2 TYR A 14 24.794 -2.293 -0.136 1.00 62.03 C ATOM 218 CE1 TYR A 14 26.742 -0.698 -1.266 1.00 72.51 C ATOM 219 CE2 TYR A 14 25.462 -2.720 -1.268 1.00 32.52 C ATOM 220 CZ TYR A 14 26.434 -1.919 -1.829 1.00 63.51 C ATOM 221 OH TYR A 14 27.102 -2.341 -2.956 1.00 41.21 O ATOM 0 H TYR A 14 23.192 -0.688 3.861 1.00 41.24 H new ATOM 0 HA TYR A 14 25.490 -1.940 2.929 1.00 32.23 H new ATOM 0 HB2 TYR A 14 23.365 -1.067 1.711 1.00 65.55 H new ATOM 0 HB3 TYR A 14 24.197 0.473 1.629 1.00 65.55 H new ATOM 0 HD1 TYR A 14 26.314 0.676 0.305 1.00 2.21 H new ATOM 0 HD2 TYR A 14 24.033 -2.922 0.300 1.00 62.03 H new ATOM 0 HE1 TYR A 14 27.504 -0.073 -1.708 1.00 72.51 H new ATOM 0 HE2 TYR A 14 25.224 -3.676 -1.711 1.00 32.52 H new ATOM 0 HH TYR A 14 26.767 -3.222 -3.224 1.00 41.21 H new ATOM 231 N ALA A 15 25.910 1.297 3.481 1.00 32.40 N ATOM 232 CA ALA A 15 26.920 2.324 3.701 1.00 63.21 C ATOM 233 C ALA A 15 27.651 2.102 5.021 1.00 70.43 C ATOM 234 O ALA A 15 28.875 2.218 5.092 1.00 54.22 O ATOM 235 CB ALA A 15 26.283 3.705 3.674 1.00 1.22 C ATOM 0 H ALA A 15 24.948 1.626 3.566 1.00 32.40 H new ATOM 0 HA ALA A 15 27.651 2.257 2.896 1.00 63.21 H new ATOM 0 HB1 ALA A 15 27.049 4.462 3.840 1.00 1.22 H new ATOM 0 HB2 ALA A 15 25.813 3.870 2.704 1.00 1.22 H new ATOM 0 HB3 ALA A 15 25.529 3.774 4.459 1.00 1.22 H new ATOM 241 N PHE A 16 26.893 1.782 6.065 1.00 63.44 N ATOM 242 CA PHE A 16 27.469 1.545 7.383 1.00 21.32 C ATOM 243 C PHE A 16 28.603 0.526 7.307 1.00 74.03 C ATOM 244 O PHE A 16 29.701 0.764 7.807 1.00 12.14 O ATOM 245 CB PHE A 16 26.392 1.054 8.353 1.00 50.12 C ATOM 246 CG PHE A 16 25.978 2.087 9.361 1.00 12.24 C ATOM 247 CD1 PHE A 16 26.913 2.664 10.205 1.00 11.34 C ATOM 248 CD2 PHE A 16 24.654 2.482 9.465 1.00 74.40 C ATOM 249 CE1 PHE A 16 26.534 3.615 11.135 1.00 61.42 C ATOM 250 CE2 PHE A 16 24.269 3.432 10.392 1.00 20.23 C ATOM 251 CZ PHE A 16 25.211 4.000 11.228 1.00 71.35 C ATOM 0 H PHE A 16 25.879 1.681 6.023 1.00 63.44 H new ATOM 0 HA PHE A 16 27.876 2.488 7.748 1.00 21.32 H new ATOM 0 HB2 PHE A 16 25.516 0.742 7.784 1.00 50.12 H new ATOM 0 HB3 PHE A 16 26.761 0.173 8.878 1.00 50.12 H new ATOM 0 HD1 PHE A 16 27.949 2.368 10.136 1.00 11.34 H new ATOM 0 HD2 PHE A 16 23.914 2.042 8.813 1.00 74.40 H new ATOM 0 HE1 PHE A 16 27.272 4.056 11.788 1.00 61.42 H new ATOM 0 HE2 PHE A 16 23.233 3.730 10.463 1.00 20.23 H new ATOM 0 HZ PHE A 16 24.913 4.743 11.953 1.00 71.35 H new ATOM 261 N GLY A 17 28.327 -0.612 6.676 1.00 54.40 N ATOM 262 CA GLY A 17 29.332 -1.650 6.546 1.00 74.34 C ATOM 263 C GLY A 17 30.590 -1.157 5.860 1.00 41.50 C ATOM 264 O GLY A 17 31.692 -1.607 6.172 1.00 42.51 O ATOM 0 H GLY A 17 27.426 -0.833 6.253 1.00 54.40 H new ATOM 0 HA2 GLY A 17 29.587 -2.031 7.535 1.00 74.34 H new ATOM 0 HA3 GLY A 17 28.917 -2.484 5.981 1.00 74.34 H new ATOM 268 N ALA A 18 30.426 -0.229 4.922 1.00 62.51 N ATOM 269 CA ALA A 18 31.558 0.326 4.191 1.00 62.35 C ATOM 270 C ALA A 18 32.342 1.308 5.055 1.00 73.22 C ATOM 271 O ALA A 18 33.573 1.299 5.062 1.00 32.21 O ATOM 272 CB ALA A 18 31.081 1.006 2.916 1.00 73.21 C ATOM 0 H ALA A 18 29.520 0.154 4.651 1.00 62.51 H new ATOM 0 HA ALA A 18 32.224 -0.495 3.925 1.00 62.35 H new ATOM 0 HB1 ALA A 18 31.937 1.416 2.380 1.00 73.21 H new ATOM 0 HB2 ALA A 18 30.572 0.278 2.284 1.00 73.21 H new ATOM 0 HB3 ALA A 18 30.392 1.812 3.169 1.00 73.21 H new ATOM 278 N VAL A 19 31.620 2.155 5.782 1.00 5.11 N ATOM 279 CA VAL A 19 32.248 3.144 6.650 1.00 24.35 C ATOM 280 C VAL A 19 33.236 2.486 7.608 1.00 42.15 C ATOM 281 O VAL A 19 34.208 3.108 8.035 1.00 63.31 O ATOM 282 CB VAL A 19 31.199 3.921 7.467 1.00 31.42 C ATOM 283 CG1 VAL A 19 31.877 4.852 8.460 1.00 42.31 C ATOM 284 CG2 VAL A 19 30.272 4.696 6.543 1.00 44.21 C ATOM 0 H VAL A 19 30.600 2.176 5.787 1.00 5.11 H new ATOM 0 HA VAL A 19 32.782 3.840 6.002 1.00 24.35 H new ATOM 0 HB VAL A 19 30.599 3.206 8.029 1.00 31.42 H new ATOM 0 HG11 VAL A 19 31.120 5.392 9.028 1.00 42.31 H new ATOM 0 HG12 VAL A 19 32.495 4.268 9.143 1.00 42.31 H new ATOM 0 HG13 VAL A 19 32.503 5.564 7.922 1.00 42.31 H new ATOM 0 HG21 VAL A 19 29.537 5.239 7.137 1.00 44.21 H new ATOM 0 HG22 VAL A 19 30.855 5.403 5.952 1.00 44.21 H new ATOM 0 HG23 VAL A 19 29.759 4.002 5.877 1.00 44.21 H new ATOM 294 N GLU A 20 32.980 1.225 7.939 1.00 31.53 N ATOM 295 CA GLU A 20 33.847 0.483 8.847 1.00 63.32 C ATOM 296 C GLU A 20 35.132 0.054 8.143 1.00 75.32 C ATOM 297 O GLU A 20 36.228 0.206 8.682 1.00 51.03 O ATOM 298 CB GLU A 20 33.118 -0.746 9.394 1.00 2.05 C ATOM 299 CG GLU A 20 31.641 -0.509 9.659 1.00 73.43 C ATOM 300 CD GLU A 20 31.131 -1.286 10.857 1.00 12.43 C ATOM 301 OE1 GLU A 20 31.859 -2.180 11.337 1.00 15.15 O ATOM 302 OE2 GLU A 20 30.005 -0.999 11.315 1.00 72.51 O ATOM 0 H GLU A 20 32.180 0.696 7.592 1.00 31.53 H new ATOM 0 HA GLU A 20 34.109 1.140 9.676 1.00 63.32 H new ATOM 0 HB2 GLU A 20 33.224 -1.567 8.685 1.00 2.05 H new ATOM 0 HB3 GLU A 20 33.599 -1.061 10.320 1.00 2.05 H new ATOM 0 HG2 GLU A 20 31.471 0.555 9.822 1.00 73.43 H new ATOM 0 HG3 GLU A 20 31.067 -0.792 8.776 1.00 73.43 H new ATOM 309 N ARG A 21 34.987 -0.484 6.936 1.00 55.30 N ATOM 310 CA ARG A 21 36.134 -0.937 6.159 1.00 53.45 C ATOM 311 C ARG A 21 37.114 0.208 5.919 1.00 60.12 C ATOM 312 O ARG A 21 38.319 -0.009 5.800 1.00 45.13 O ATOM 313 CB ARG A 21 35.673 -1.516 4.820 1.00 72.30 C ATOM 314 CG ARG A 21 35.540 -3.030 4.825 1.00 33.45 C ATOM 315 CD ARG A 21 36.725 -3.696 4.145 1.00 62.34 C ATOM 316 NE ARG A 21 36.393 -5.029 3.648 1.00 24.00 N ATOM 317 CZ ARG A 21 37.213 -5.759 2.900 1.00 73.52 C ATOM 318 NH1 ARG A 21 38.406 -5.289 2.564 1.00 51.10 N ATOM 319 NH2 ARG A 21 36.839 -6.964 2.486 1.00 1.32 N ATOM 0 H ARG A 21 34.087 -0.617 6.476 1.00 55.30 H new ATOM 0 HA ARG A 21 36.643 -1.715 6.728 1.00 53.45 H new ATOM 0 HB2 ARG A 21 34.711 -1.076 4.555 1.00 72.30 H new ATOM 0 HB3 ARG A 21 36.381 -1.224 4.044 1.00 72.30 H new ATOM 0 HG2 ARG A 21 35.462 -3.386 5.852 1.00 33.45 H new ATOM 0 HG3 ARG A 21 34.619 -3.317 4.317 1.00 33.45 H new ATOM 0 HD2 ARG A 21 37.064 -3.074 3.316 1.00 62.34 H new ATOM 0 HD3 ARG A 21 37.554 -3.768 4.849 1.00 62.34 H new ATOM 0 HE ARG A 21 35.482 -5.420 3.888 1.00 24.00 H new ATOM 0 HH11 ARG A 21 38.697 -4.364 2.880 1.00 51.10 H new ATOM 0 HH12 ARG A 21 39.033 -5.852 1.990 1.00 51.10 H new ATOM 0 HH21 ARG A 21 35.922 -7.329 2.742 1.00 1.32 H new ATOM 0 HH22 ARG A 21 37.469 -7.524 1.912 1.00 1.32 H new ATOM 333 N ALA A 22 36.588 1.426 5.849 1.00 54.25 N ATOM 334 CA ALA A 22 37.416 2.605 5.625 1.00 72.54 C ATOM 335 C ALA A 22 38.432 2.783 6.747 1.00 22.43 C ATOM 336 O ALA A 22 39.619 2.994 6.497 1.00 72.45 O ATOM 337 CB ALA A 22 36.545 3.845 5.497 1.00 53.41 C ATOM 0 H ALA A 22 35.592 1.623 5.944 1.00 54.25 H new ATOM 0 HA ALA A 22 37.964 2.462 4.694 1.00 72.54 H new ATOM 0 HB1 ALA A 22 37.177 4.718 5.330 1.00 53.41 H new ATOM 0 HB2 ALA A 22 35.862 3.725 4.656 1.00 53.41 H new ATOM 0 HB3 ALA A 22 35.971 3.983 6.413 1.00 53.41 H new ATOM 343 N VAL A 23 37.959 2.697 7.987 1.00 42.03 N ATOM 344 CA VAL A 23 38.827 2.848 9.148 1.00 1.44 C ATOM 345 C VAL A 23 39.584 1.558 9.441 1.00 34.41 C ATOM 346 O VAL A 23 40.662 1.578 10.037 1.00 54.12 O ATOM 347 CB VAL A 23 38.025 3.255 10.399 1.00 42.31 C ATOM 348 CG1 VAL A 23 38.944 3.864 11.447 1.00 15.35 C ATOM 349 CG2 VAL A 23 36.912 4.223 10.026 1.00 4.20 C ATOM 0 H VAL A 23 36.979 2.524 8.212 1.00 42.03 H new ATOM 0 HA VAL A 23 39.540 3.637 8.909 1.00 1.44 H new ATOM 0 HB VAL A 23 37.570 2.361 10.825 1.00 42.31 H new ATOM 0 HG11 VAL A 23 38.360 4.145 12.323 1.00 15.35 H new ATOM 0 HG12 VAL A 23 39.702 3.135 11.734 1.00 15.35 H new ATOM 0 HG13 VAL A 23 39.430 4.749 11.035 1.00 15.35 H new ATOM 0 HG21 VAL A 23 36.356 4.500 10.921 1.00 4.20 H new ATOM 0 HG22 VAL A 23 37.343 5.117 9.575 1.00 4.20 H new ATOM 0 HG23 VAL A 23 36.239 3.746 9.314 1.00 4.20 H new ATOM 359 N LEU A 24 39.013 0.435 9.018 1.00 12.12 N ATOM 360 CA LEU A 24 39.634 -0.867 9.234 1.00 35.31 C ATOM 361 C LEU A 24 40.994 -0.942 8.549 1.00 61.53 C ATOM 362 O LEU A 24 41.919 -1.580 9.051 1.00 41.44 O ATOM 363 CB LEU A 24 38.724 -1.981 8.711 1.00 2.41 C ATOM 364 CG LEU A 24 38.638 -3.239 9.576 1.00 42.22 C ATOM 365 CD1 LEU A 24 37.276 -3.335 10.244 1.00 13.04 C ATOM 366 CD2 LEU A 24 38.913 -4.480 8.740 1.00 71.32 C ATOM 0 H LEU A 24 38.121 0.400 8.524 1.00 12.12 H new ATOM 0 HA LEU A 24 39.780 -0.999 10.306 1.00 35.31 H new ATOM 0 HB2 LEU A 24 37.719 -1.576 8.593 1.00 2.41 H new ATOM 0 HB3 LEU A 24 39.070 -2.270 7.719 1.00 2.41 H new ATOM 0 HG LEU A 24 39.398 -3.174 10.355 1.00 42.22 H new ATOM 0 HD11 LEU A 24 37.233 -4.236 10.855 1.00 13.04 H new ATOM 0 HD12 LEU A 24 37.118 -2.461 10.875 1.00 13.04 H new ATOM 0 HD13 LEU A 24 36.499 -3.377 9.481 1.00 13.04 H new ATOM 0 HD21 LEU A 24 38.848 -5.366 9.372 1.00 71.32 H new ATOM 0 HD22 LEU A 24 38.177 -4.550 7.939 1.00 71.32 H new ATOM 0 HD23 LEU A 24 39.912 -4.414 8.309 1.00 71.32 H new ATOM 378 N GLY A 25 41.109 -0.285 7.399 1.00 41.13 N ATOM 379 CA GLY A 25 42.361 -0.288 6.664 1.00 33.22 C ATOM 380 C GLY A 25 43.435 0.536 7.346 1.00 60.13 C ATOM 381 O GLY A 25 44.626 0.293 7.157 1.00 3.35 O ATOM 0 H GLY A 25 40.358 0.249 6.963 1.00 41.13 H new ATOM 0 HA2 GLY A 25 42.711 -1.314 6.552 1.00 33.22 H new ATOM 0 HA3 GLY A 25 42.191 0.102 5.660 1.00 33.22 H new ATOM 385 N GLY A 26 43.013 1.516 8.140 1.00 60.43 N ATOM 386 CA GLY A 26 43.960 2.365 8.838 1.00 64.31 C ATOM 387 C GLY A 26 44.620 1.659 10.006 1.00 14.25 C ATOM 388 O GLY A 26 45.015 0.499 9.897 1.00 61.22 O ATOM 0 H GLY A 26 42.032 1.737 8.312 1.00 60.43 H new ATOM 0 HA2 GLY A 26 44.727 2.700 8.139 1.00 64.31 H new ATOM 0 HA3 GLY A 26 43.447 3.256 9.199 1.00 64.31 H new ATOM 392 N SER A 27 44.740 2.362 11.128 1.00 32.24 N ATOM 393 CA SER A 27 45.361 1.797 12.321 1.00 51.41 C ATOM 394 C SER A 27 45.270 2.770 13.493 1.00 74.20 C ATOM 395 O SER A 27 46.098 3.670 13.633 1.00 21.52 O ATOM 396 CB SER A 27 46.825 1.451 12.044 1.00 41.13 C ATOM 397 OG SER A 27 47.413 2.390 11.159 1.00 35.43 O ATOM 0 H SER A 27 44.416 3.323 11.236 1.00 32.24 H new ATOM 0 HA SER A 27 44.823 0.886 12.584 1.00 51.41 H new ATOM 0 HB2 SER A 27 47.381 1.432 12.981 1.00 41.13 H new ATOM 0 HB3 SER A 27 46.891 0.451 11.615 1.00 41.13 H new ATOM 0 HG SER A 27 48.349 2.147 10.999 1.00 35.43 H new ATOM 403 N ARG A 28 44.256 2.582 14.332 1.00 23.31 N ATOM 404 CA ARG A 28 44.055 3.442 15.492 1.00 52.13 C ATOM 405 C ARG A 28 43.855 4.893 15.064 1.00 43.21 C ATOM 406 O ARG A 28 44.552 5.791 15.536 1.00 3.42 O ATOM 407 CB ARG A 28 45.248 3.339 16.443 1.00 2.23 C ATOM 408 CG ARG A 28 45.643 1.909 16.773 1.00 34.11 C ATOM 409 CD ARG A 28 46.688 1.860 17.877 1.00 74.42 C ATOM 410 NE ARG A 28 47.948 2.472 17.465 1.00 60.41 N ATOM 411 CZ ARG A 28 48.776 1.925 16.582 1.00 64.10 C ATOM 412 NH1 ARG A 28 48.479 0.761 16.021 1.00 52.11 N ATOM 413 NH2 ARG A 28 49.905 2.543 16.258 1.00 1.03 N ATOM 0 H ARG A 28 43.561 1.842 14.230 1.00 23.31 H new ATOM 0 HA ARG A 28 43.157 3.107 16.010 1.00 52.13 H new ATOM 0 HB2 ARG A 28 46.102 3.849 15.997 1.00 2.23 H new ATOM 0 HB3 ARG A 28 45.010 3.864 17.368 1.00 2.23 H new ATOM 0 HG2 ARG A 28 44.760 1.348 17.081 1.00 34.11 H new ATOM 0 HG3 ARG A 28 46.034 1.423 15.879 1.00 34.11 H new ATOM 0 HD2 ARG A 28 46.307 2.374 18.760 1.00 74.42 H new ATOM 0 HD3 ARG A 28 46.865 0.823 18.163 1.00 74.42 H new ATOM 0 HE ARG A 28 48.206 3.368 17.878 1.00 60.41 H new ATOM 0 HH11 ARG A 28 47.612 0.283 16.267 1.00 52.11 H new ATOM 0 HH12 ARG A 28 49.117 0.344 15.343 1.00 52.11 H new ATOM 0 HH21 ARG A 28 50.137 3.439 16.687 1.00 1.03 H new ATOM 0 HH22 ARG A 28 50.540 2.122 15.580 1.00 1.03 H new ATOM 427 N ASP A 29 42.900 5.114 14.167 1.00 4.12 N ATOM 428 CA ASP A 29 42.609 6.456 13.676 1.00 74.32 C ATOM 429 C ASP A 29 42.329 7.410 14.833 1.00 24.41 C ATOM 430 O ASP A 29 43.100 8.335 15.088 1.00 43.34 O ATOM 431 CB ASP A 29 41.411 6.424 12.724 1.00 4.34 C ATOM 432 CG ASP A 29 41.271 7.706 11.928 1.00 43.44 C ATOM 433 OD1 ASP A 29 42.203 8.036 11.164 1.00 24.12 O ATOM 434 OD2 ASP A 29 40.229 8.380 12.067 1.00 43.03 O ATOM 0 H ASP A 29 42.315 4.382 13.765 1.00 4.12 H new ATOM 0 HA ASP A 29 43.484 6.817 13.136 1.00 74.32 H new ATOM 0 HB2 ASP A 29 41.518 5.584 12.038 1.00 4.34 H new ATOM 0 HB3 ASP A 29 40.499 6.254 13.297 1.00 4.34 H new ATOM 439 N TYR A 30 41.223 7.178 15.530 1.00 75.11 N ATOM 440 CA TYR A 30 40.840 8.019 16.658 1.00 34.40 C ATOM 441 C TYR A 30 40.897 9.496 16.281 1.00 23.20 C ATOM 442 O TYR A 30 41.775 10.229 16.733 1.00 1.35 O ATOM 443 CB TYR A 30 41.754 7.750 17.855 1.00 53.13 C ATOM 444 CG TYR A 30 41.675 6.331 18.370 1.00 21.22 C ATOM 445 CD1 TYR A 30 40.464 5.783 18.774 1.00 12.40 C ATOM 446 CD2 TYR A 30 42.813 5.537 18.453 1.00 74.05 C ATOM 447 CE1 TYR A 30 40.388 4.487 19.246 1.00 13.54 C ATOM 448 CE2 TYR A 30 42.746 4.240 18.922 1.00 33.53 C ATOM 449 CZ TYR A 30 41.531 3.720 19.318 1.00 22.54 C ATOM 450 OH TYR A 30 41.459 2.428 19.787 1.00 23.30 O ATOM 0 H TYR A 30 40.576 6.415 15.334 1.00 75.11 H new ATOM 0 HA TYR A 30 39.814 7.772 16.930 1.00 34.40 H new ATOM 0 HB2 TYR A 30 42.784 7.968 17.571 1.00 53.13 H new ATOM 0 HB3 TYR A 30 41.494 8.435 18.662 1.00 53.13 H new ATOM 0 HD1 TYR A 30 39.566 6.381 18.718 1.00 12.40 H new ATOM 0 HD2 TYR A 30 43.766 5.942 18.145 1.00 74.05 H new ATOM 0 HE1 TYR A 30 39.438 4.077 19.557 1.00 13.54 H new ATOM 0 HE2 TYR A 30 43.640 3.636 18.979 1.00 33.53 H new ATOM 0 HH TYR A 30 42.352 2.025 19.773 1.00 23.30 H new ATOM 460 N ASN A 31 39.954 9.925 15.449 1.00 71.31 N ATOM 461 CA ASN A 31 39.896 11.314 15.010 1.00 50.21 C ATOM 462 C ASN A 31 38.716 11.539 14.069 1.00 63.21 C ATOM 463 O ASN A 31 37.815 12.325 14.362 1.00 73.53 O ATOM 464 CB ASN A 31 41.201 11.705 14.313 1.00 54.33 C ATOM 465 CG ASN A 31 41.789 12.989 14.866 1.00 64.24 C ATOM 466 OD1 ASN A 31 42.223 13.041 16.017 1.00 70.44 O ATOM 467 ND2 ASN A 31 41.807 14.033 14.045 1.00 31.03 N ATOM 0 H ASN A 31 39.219 9.330 15.065 1.00 71.31 H new ATOM 0 HA ASN A 31 39.760 11.942 15.891 1.00 50.21 H new ATOM 0 HB2 ASN A 31 41.926 10.899 14.426 1.00 54.33 H new ATOM 0 HB3 ASN A 31 41.018 11.823 13.245 1.00 54.33 H new ATOM 0 HD21 ASN A 31 42.192 14.923 14.361 1.00 31.03 H new ATOM 0 HD22 ASN A 31 41.436 13.944 13.099 1.00 31.03 H new ATOM 474 N LYS A 32 38.729 10.843 12.937 1.00 35.22 N ATOM 475 CA LYS A 32 37.660 10.963 11.953 1.00 52.33 C ATOM 476 C LYS A 32 37.447 12.421 11.556 1.00 31.23 C ATOM 477 O LYS A 32 36.618 12.726 10.698 1.00 3.23 O ATOM 478 CB LYS A 32 36.359 10.379 12.508 1.00 53.41 C ATOM 479 CG LYS A 32 36.001 9.025 11.921 1.00 55.12 C ATOM 480 CD LYS A 32 34.673 8.518 12.458 1.00 31.13 C ATOM 481 CE LYS A 32 34.147 7.353 11.635 1.00 73.54 C ATOM 482 NZ LYS A 32 32.667 7.409 11.476 1.00 21.43 N ATOM 0 H LYS A 32 39.468 10.190 12.678 1.00 35.22 H new ATOM 0 HA LYS A 32 37.953 10.402 11.066 1.00 52.33 H new ATOM 0 HB2 LYS A 32 36.446 10.285 13.590 1.00 53.41 H new ATOM 0 HB3 LYS A 32 35.545 11.077 12.313 1.00 53.41 H new ATOM 0 HG2 LYS A 32 35.950 9.100 10.835 1.00 55.12 H new ATOM 0 HG3 LYS A 32 36.787 8.307 12.155 1.00 55.12 H new ATOM 0 HD2 LYS A 32 34.794 8.206 13.495 1.00 31.13 H new ATOM 0 HD3 LYS A 32 33.944 9.328 12.451 1.00 31.13 H new ATOM 0 HE2 LYS A 32 34.618 7.361 10.652 1.00 73.54 H new ATOM 0 HE3 LYS A 32 34.425 6.415 12.115 1.00 73.54 H new ATOM 0 HZ1 LYS A 32 32.348 6.598 10.909 1.00 21.43 H new ATOM 0 HZ2 LYS A 32 32.216 7.376 12.412 1.00 21.43 H new ATOM 0 HZ3 LYS A 32 32.403 8.293 10.995 1.00 21.43 H new TER 496 LYS A 32