USER MOD reduce.3.24.130724 H: found=0, std=0, add=250, rem=0, adj=6 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+ -148:sc= -0.106 (180deg=-0.835) USER MOD Single : A 3 SER OG : rot 50:sc= 0.503 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 3.044 -4.417 -4.908 1.00 31.52 N ATOM 2 CA ARG A 1 3.388 -4.284 -3.497 1.00 42.54 C ATOM 3 C ARG A 1 4.755 -3.626 -3.332 1.00 22.35 C ATOM 4 O ARG A 1 5.774 -4.174 -3.755 1.00 14.43 O ATOM 5 CB ARG A 1 3.383 -5.654 -2.817 1.00 2.41 C ATOM 6 CG ARG A 1 2.080 -6.415 -2.991 1.00 74.52 C ATOM 7 CD ARG A 1 1.393 -6.657 -1.656 1.00 55.42 C ATOM 8 NE ARG A 1 0.232 -7.533 -1.788 1.00 60.33 N ATOM 9 CZ ARG A 1 0.319 -8.834 -2.043 1.00 31.23 C ATOM 10 NH1 ARG A 1 1.506 -9.406 -2.191 1.00 72.21 N ATOM 11 NH2 ARG A 1 -0.783 -9.566 -2.149 1.00 10.24 N ATOM 0 H1 ARG A 1 2.014 -4.336 -5.023 1.00 31.52 H new ATOM 0 H2 ARG A 1 3.514 -3.665 -5.452 1.00 31.52 H new ATOM 0 H3 ARG A 1 3.359 -5.345 -5.256 1.00 31.52 H new ATOM 0 HA ARG A 1 2.639 -3.650 -3.024 1.00 42.54 H new ATOM 0 HB2 ARG A 1 4.200 -6.253 -3.219 1.00 2.41 H new ATOM 0 HB3 ARG A 1 3.578 -5.523 -1.753 1.00 2.41 H new ATOM 0 HG2 ARG A 1 1.415 -5.854 -3.647 1.00 74.52 H new ATOM 0 HG3 ARG A 1 2.277 -7.370 -3.478 1.00 74.52 H new ATOM 0 HD2 ARG A 1 2.103 -7.100 -0.958 1.00 55.42 H new ATOM 0 HD3 ARG A 1 1.081 -5.703 -1.231 1.00 55.42 H new ATOM 0 HE ARG A 1 -0.696 -7.124 -1.678 1.00 60.33 H new ATOM 0 HH11 ARG A 1 2.355 -8.847 -2.109 1.00 72.21 H new ATOM 0 HH12 ARG A 1 1.570 -10.405 -2.387 1.00 72.21 H new ATOM 0 HH21 ARG A 1 -1.698 -9.130 -2.035 1.00 10.24 H new ATOM 0 HH22 ARG A 1 -0.715 -10.565 -2.345 1.00 10.24 H new ATOM 25 N ARG A 2 4.769 -2.450 -2.714 1.00 3.24 N ATOM 26 CA ARG A 2 6.010 -1.717 -2.493 1.00 65.25 C ATOM 27 C ARG A 2 6.744 -2.247 -1.265 1.00 31.02 C ATOM 28 O ARG A 2 6.139 -2.468 -0.216 1.00 1.13 O ATOM 29 CB ARG A 2 5.723 -0.224 -2.325 1.00 23.12 C ATOM 30 CG ARG A 2 4.737 0.084 -1.210 1.00 3.32 C ATOM 31 CD ARG A 2 3.608 0.979 -1.696 1.00 42.24 C ATOM 32 NE ARG A 2 4.102 2.257 -2.202 1.00 11.32 N ATOM 33 CZ ARG A 2 3.314 3.288 -2.489 1.00 62.43 C ATOM 34 NH1 ARG A 2 2.003 3.191 -2.322 1.00 34.54 N ATOM 35 NH2 ARG A 2 3.838 4.418 -2.945 1.00 44.11 N ATOM 0 H ARG A 2 3.935 -1.984 -2.357 1.00 3.24 H new ATOM 0 HA ARG A 2 6.647 -1.861 -3.365 1.00 65.25 H new ATOM 0 HB2 ARG A 2 6.659 0.297 -2.125 1.00 23.12 H new ATOM 0 HB3 ARG A 2 5.333 0.170 -3.263 1.00 23.12 H new ATOM 0 HG2 ARG A 2 4.323 -0.847 -0.821 1.00 3.32 H new ATOM 0 HG3 ARG A 2 5.259 0.570 -0.385 1.00 3.32 H new ATOM 0 HD2 ARG A 2 3.053 0.468 -2.483 1.00 42.24 H new ATOM 0 HD3 ARG A 2 2.910 1.158 -0.878 1.00 42.24 H new ATOM 0 HE ARG A 2 5.107 2.364 -2.343 1.00 11.32 H new ATOM 0 HH11 ARG A 2 1.596 2.323 -1.972 1.00 34.54 H new ATOM 0 HH12 ARG A 2 1.401 3.984 -2.543 1.00 34.54 H new ATOM 0 HH21 ARG A 2 4.847 4.496 -3.076 1.00 44.11 H new ATOM 0 HH22 ARG A 2 3.232 5.209 -3.165 1.00 44.11 H new ATOM 49 N SER A 3 8.050 -2.449 -1.403 1.00 64.23 N ATOM 50 CA SER A 3 8.866 -2.957 -0.306 1.00 73.23 C ATOM 51 C SER A 3 10.350 -2.882 -0.652 1.00 73.14 C ATOM 52 O SER A 3 11.073 -2.024 -0.147 1.00 45.13 O ATOM 53 CB SER A 3 8.479 -4.401 0.019 1.00 74.24 C ATOM 54 OG SER A 3 7.637 -4.460 1.157 1.00 4.25 O ATOM 0 H SER A 3 8.566 -2.269 -2.264 1.00 64.23 H new ATOM 0 HA SER A 3 8.683 -2.333 0.569 1.00 73.23 H new ATOM 0 HB2 SER A 3 7.971 -4.846 -0.837 1.00 74.24 H new ATOM 0 HB3 SER A 3 9.378 -4.990 0.197 1.00 74.24 H new ATOM 0 HG SER A 3 6.897 -3.826 1.050 1.00 4.25 H new ATOM 60 N ARG A 4 10.796 -3.787 -1.517 1.00 74.43 N ATOM 61 CA ARG A 4 12.193 -3.826 -1.931 1.00 1.52 C ATOM 62 C ARG A 4 12.444 -2.862 -3.087 1.00 64.22 C ATOM 63 O ARG A 4 12.950 -3.255 -4.139 1.00 34.41 O ATOM 64 CB ARG A 4 12.587 -5.246 -2.341 1.00 40.43 C ATOM 65 CG ARG A 4 12.776 -6.189 -1.165 1.00 20.31 C ATOM 66 CD ARG A 4 14.242 -6.312 -0.779 1.00 12.21 C ATOM 67 NE ARG A 4 14.423 -7.097 0.439 1.00 63.20 N ATOM 68 CZ ARG A 4 15.607 -7.514 0.875 1.00 33.11 C ATOM 69 NH1 ARG A 4 16.708 -7.222 0.197 1.00 54.45 N ATOM 70 NH2 ARG A 4 15.691 -8.225 1.993 1.00 53.45 N ATOM 0 H ARG A 4 10.209 -4.503 -1.945 1.00 74.43 H new ATOM 0 HA ARG A 4 12.806 -3.518 -1.084 1.00 1.52 H new ATOM 0 HB2 ARG A 4 11.819 -5.651 -3.001 1.00 40.43 H new ATOM 0 HB3 ARG A 4 13.512 -5.206 -2.916 1.00 40.43 H new ATOM 0 HG2 ARG A 4 12.203 -5.827 -0.311 1.00 20.31 H new ATOM 0 HG3 ARG A 4 12.382 -7.173 -1.419 1.00 20.31 H new ATOM 0 HD2 ARG A 4 14.794 -6.777 -1.596 1.00 12.21 H new ATOM 0 HD3 ARG A 4 14.664 -5.317 -0.635 1.00 12.21 H new ATOM 0 HE ARG A 4 13.596 -7.338 0.985 1.00 63.20 H new ATOM 0 HH11 ARG A 4 16.648 -6.676 -0.662 1.00 54.45 H new ATOM 0 HH12 ARG A 4 17.615 -7.544 0.535 1.00 54.45 H new ATOM 0 HH21 ARG A 4 14.846 -8.452 2.518 1.00 53.45 H new ATOM 0 HH22 ARG A 4 16.600 -8.545 2.327 1.00 53.45 H new ATOM 84 N LYS A 5 12.088 -1.598 -2.885 1.00 60.24 N ATOM 85 CA LYS A 5 12.275 -0.577 -3.910 1.00 32.25 C ATOM 86 C LYS A 5 12.029 0.816 -3.340 1.00 11.21 C ATOM 87 O LYS A 5 12.772 1.754 -3.626 1.00 24.33 O ATOM 88 CB LYS A 5 11.334 -0.831 -5.089 1.00 53.13 C ATOM 89 CG LYS A 5 12.052 -1.239 -6.364 1.00 3.22 C ATOM 90 CD LYS A 5 12.155 -0.080 -7.341 1.00 61.03 C ATOM 91 CE LYS A 5 13.515 -0.044 -8.022 1.00 73.32 C ATOM 92 NZ LYS A 5 13.549 0.937 -9.142 1.00 33.01 N ATOM 0 H LYS A 5 11.668 -1.256 -2.021 1.00 60.24 H new ATOM 0 HA LYS A 5 13.306 -0.631 -4.258 1.00 32.25 H new ATOM 0 HB2 LYS A 5 10.625 -1.612 -4.815 1.00 53.13 H new ATOM 0 HB3 LYS A 5 10.754 0.072 -5.281 1.00 53.13 H new ATOM 0 HG2 LYS A 5 13.051 -1.601 -6.120 1.00 3.22 H new ATOM 0 HG3 LYS A 5 11.520 -2.066 -6.834 1.00 3.22 H new ATOM 0 HD2 LYS A 5 11.372 -0.167 -8.094 1.00 61.03 H new ATOM 0 HD3 LYS A 5 11.986 0.859 -6.813 1.00 61.03 H new ATOM 0 HE2 LYS A 5 14.281 0.214 -7.290 1.00 73.32 H new ATOM 0 HE3 LYS A 5 13.758 -1.037 -8.401 1.00 73.32 H new ATOM 0 HZ1 LYS A 5 14.492 0.931 -9.580 1.00 33.01 H new ATOM 0 HZ2 LYS A 5 12.836 0.677 -9.853 1.00 33.01 H new ATOM 0 HZ3 LYS A 5 13.343 1.889 -8.776 1.00 33.01 H new ATOM 106 N ASN A 6 10.982 0.944 -2.532 1.00 34.24 N ATOM 107 CA ASN A 6 10.639 2.223 -1.921 1.00 53.10 C ATOM 108 C ASN A 6 11.792 2.747 -1.071 1.00 22.43 C ATOM 109 O ASN A 6 11.951 3.954 -0.896 1.00 54.02 O ATOM 110 CB ASN A 6 9.381 2.081 -1.062 1.00 34.01 C ATOM 111 CG ASN A 6 8.255 2.982 -1.531 1.00 41.34 C ATOM 112 OD1 ASN A 6 7.726 2.812 -2.630 1.00 15.03 O ATOM 113 ND2 ASN A 6 7.884 3.948 -0.699 1.00 4.21 N ATOM 0 H ASN A 6 10.356 0.177 -2.285 1.00 34.24 H new ATOM 0 HA ASN A 6 10.446 2.938 -2.720 1.00 53.10 H new ATOM 0 HB2 ASN A 6 9.045 1.044 -1.083 1.00 34.01 H new ATOM 0 HB3 ASN A 6 9.624 2.317 -0.026 1.00 34.01 H new ATOM 0 HD21 ASN A 6 7.133 4.586 -0.961 1.00 4.21 H new ATOM 0 HD22 ASN A 6 8.350 4.052 0.202 1.00 4.21 H new ATOM 120 N GLY A 7 12.596 1.828 -0.544 1.00 5.02 N ATOM 121 CA GLY A 7 13.725 2.216 0.281 1.00 24.04 C ATOM 122 C GLY A 7 13.435 2.078 1.763 1.00 64.23 C ATOM 123 O GLY A 7 13.432 3.067 2.496 1.00 23.11 O ATOM 0 H GLY A 7 12.485 0.822 -0.674 1.00 5.02 H new ATOM 0 HA2 GLY A 7 14.587 1.601 0.024 1.00 24.04 H new ATOM 0 HA3 GLY A 7 13.994 3.249 0.061 1.00 24.04 H new ATOM 127 N ILE A 8 13.190 0.849 2.204 1.00 75.33 N ATOM 128 CA ILE A 8 12.896 0.586 3.607 1.00 24.51 C ATOM 129 C ILE A 8 14.067 0.987 4.498 1.00 62.11 C ATOM 130 O ILE A 8 13.895 1.707 5.480 1.00 0.22 O ATOM 131 CB ILE A 8 12.571 -0.901 3.845 1.00 12.20 C ATOM 132 CG1 ILE A 8 11.442 -1.353 2.916 1.00 22.32 C ATOM 133 CG2 ILE A 8 12.192 -1.134 5.300 1.00 2.30 C ATOM 134 CD1 ILE A 8 10.137 -0.626 3.152 1.00 2.40 C ATOM 0 H ILE A 8 13.189 0.020 1.610 1.00 75.33 H new ATOM 0 HA ILE A 8 12.023 1.186 3.865 1.00 24.51 H new ATOM 0 HB ILE A 8 13.459 -1.492 3.622 1.00 12.20 H new ATOM 0 HG12 ILE A 8 11.751 -1.201 1.882 1.00 22.32 H new ATOM 0 HG13 ILE A 8 11.281 -2.423 3.047 1.00 22.32 H new ATOM 0 HG21 ILE A 8 11.965 -2.189 5.452 1.00 2.30 H new ATOM 0 HG22 ILE A 8 13.023 -0.845 5.943 1.00 2.30 H new ATOM 0 HG23 ILE A 8 11.316 -0.535 5.548 1.00 2.30 H new ATOM 0 HD11 ILE A 8 9.383 -0.998 2.458 1.00 2.40 H new ATOM 0 HD12 ILE A 8 9.805 -0.798 4.176 1.00 2.40 H new ATOM 0 HD13 ILE A 8 10.282 0.442 2.992 1.00 2.40 H new ATOM 146 N GLY A 9 15.260 0.516 4.146 1.00 1.31 N ATOM 147 CA GLY A 9 16.443 0.838 4.923 1.00 71.00 C ATOM 148 C GLY A 9 17.665 1.060 4.054 1.00 53.13 C ATOM 149 O GLY A 9 18.796 0.863 4.499 1.00 52.24 O ATOM 0 H GLY A 9 15.428 -0.082 3.337 1.00 1.31 H new ATOM 0 HA2 GLY A 9 16.253 1.734 5.513 1.00 71.00 H new ATOM 0 HA3 GLY A 9 16.643 0.030 5.626 1.00 71.00 H new ATOM 153 N TYR A 10 17.438 1.470 2.811 1.00 73.53 N ATOM 154 CA TYR A 10 18.529 1.714 1.875 1.00 1.54 C ATOM 155 C TYR A 10 19.259 3.010 2.217 1.00 24.43 C ATOM 156 O TYR A 10 20.453 3.002 2.516 1.00 20.24 O ATOM 157 CB TYR A 10 17.996 1.779 0.443 1.00 43.20 C ATOM 158 CG TYR A 10 17.720 0.421 -0.162 1.00 45.54 C ATOM 159 CD1 TYR A 10 16.724 -0.400 0.351 1.00 64.21 C ATOM 160 CD2 TYR A 10 18.456 -0.040 -1.247 1.00 22.22 C ATOM 161 CE1 TYR A 10 16.469 -1.642 -0.198 1.00 41.25 C ATOM 162 CE2 TYR A 10 18.207 -1.280 -1.803 1.00 51.44 C ATOM 163 CZ TYR A 10 17.213 -2.077 -1.276 1.00 14.23 C ATOM 164 OH TYR A 10 16.962 -3.313 -1.826 1.00 42.35 O ATOM 0 H TYR A 10 16.508 1.640 2.428 1.00 73.53 H new ATOM 0 HA TYR A 10 19.235 0.887 1.955 1.00 1.54 H new ATOM 0 HB2 TYR A 10 17.077 2.366 0.432 1.00 43.20 H new ATOM 0 HB3 TYR A 10 18.718 2.306 -0.181 1.00 43.20 H new ATOM 0 HD1 TYR A 10 16.139 -0.062 1.193 1.00 64.21 H new ATOM 0 HD2 TYR A 10 19.236 0.581 -1.662 1.00 22.22 H new ATOM 0 HE1 TYR A 10 15.692 -2.269 0.214 1.00 41.25 H new ATOM 0 HE2 TYR A 10 18.788 -1.623 -2.646 1.00 51.44 H new ATOM 0 HH TYR A 10 17.572 -3.467 -2.577 1.00 42.35 H new ATOM 174 N ALA A 11 18.532 4.121 2.171 1.00 2.02 N ATOM 175 CA ALA A 11 19.108 5.424 2.478 1.00 4.24 C ATOM 176 C ALA A 11 19.636 5.468 3.909 1.00 73.14 C ATOM 177 O ALA A 11 20.764 5.897 4.151 1.00 1.10 O ATOM 178 CB ALA A 11 18.078 6.522 2.260 1.00 35.22 C ATOM 0 H ALA A 11 17.543 4.145 1.924 1.00 2.02 H new ATOM 0 HA ALA A 11 19.948 5.590 1.803 1.00 4.24 H new ATOM 0 HB1 ALA A 11 18.523 7.489 2.493 1.00 35.22 H new ATOM 0 HB2 ALA A 11 17.752 6.514 1.220 1.00 35.22 H new ATOM 0 HB3 ALA A 11 17.220 6.351 2.910 1.00 35.22 H new ATOM 184 N ILE A 12 18.813 5.022 4.852 1.00 55.34 N ATOM 185 CA ILE A 12 19.197 5.011 6.258 1.00 61.35 C ATOM 186 C ILE A 12 20.424 4.134 6.485 1.00 70.04 C ATOM 187 O ILE A 12 21.383 4.546 7.136 1.00 15.13 O ATOM 188 CB ILE A 12 18.048 4.508 7.151 1.00 22.23 C ATOM 189 CG1 ILE A 12 16.743 5.221 6.791 1.00 21.40 C ATOM 190 CG2 ILE A 12 18.387 4.721 8.619 1.00 12.12 C ATOM 191 CD1 ILE A 12 15.717 4.314 6.148 1.00 43.15 C ATOM 0 H ILE A 12 17.876 4.664 4.668 1.00 55.34 H new ATOM 0 HA ILE A 12 19.433 6.040 6.529 1.00 61.35 H new ATOM 0 HB ILE A 12 17.915 3.440 6.980 1.00 22.23 H new ATOM 0 HG12 ILE A 12 16.316 5.657 7.694 1.00 21.40 H new ATOM 0 HG13 ILE A 12 16.964 6.045 6.113 1.00 21.40 H new ATOM 0 HG21 ILE A 12 17.565 4.361 9.238 1.00 12.12 H new ATOM 0 HG22 ILE A 12 19.296 4.172 8.866 1.00 12.12 H new ATOM 0 HG23 ILE A 12 18.543 5.783 8.806 1.00 12.12 H new ATOM 0 HD11 ILE A 12 14.818 4.886 5.920 1.00 43.15 H new ATOM 0 HD12 ILE A 12 16.126 3.898 5.227 1.00 43.15 H new ATOM 0 HD13 ILE A 12 15.467 3.504 6.833 1.00 43.15 H new ATOM 203 N GLY A 13 20.387 2.921 5.940 1.00 3.41 N ATOM 204 CA GLY A 13 21.503 2.006 6.093 1.00 73.42 C ATOM 205 C GLY A 13 22.757 2.499 5.399 1.00 30.22 C ATOM 206 O GLY A 13 23.871 2.194 5.826 1.00 41.43 O ATOM 0 H GLY A 13 19.605 2.557 5.396 1.00 3.41 H new ATOM 0 HA2 GLY A 13 21.710 1.865 7.154 1.00 73.42 H new ATOM 0 HA3 GLY A 13 21.228 1.032 5.690 1.00 73.42 H new ATOM 210 N TYR A 14 22.577 3.261 4.326 1.00 32.22 N ATOM 211 CA TYR A 14 23.703 3.794 3.569 1.00 24.33 C ATOM 212 C TYR A 14 24.621 4.619 4.466 1.00 30.24 C ATOM 213 O TYR A 14 25.830 4.396 4.509 1.00 24.30 O ATOM 214 CB TYR A 14 23.203 4.651 2.406 1.00 41.51 C ATOM 215 CG TYR A 14 24.242 4.880 1.331 1.00 30.43 C ATOM 216 CD1 TYR A 14 25.183 5.894 1.451 1.00 3.44 C ATOM 217 CD2 TYR A 14 24.283 4.079 0.196 1.00 13.40 C ATOM 218 CE1 TYR A 14 26.134 6.107 0.472 1.00 73.34 C ATOM 219 CE2 TYR A 14 25.230 4.284 -0.788 1.00 65.42 C ATOM 220 CZ TYR A 14 26.153 5.299 -0.646 1.00 63.30 C ATOM 221 OH TYR A 14 27.099 5.506 -1.624 1.00 3.24 O ATOM 0 H TYR A 14 21.661 3.523 3.961 1.00 32.22 H new ATOM 0 HA TYR A 14 24.272 2.953 3.173 1.00 24.33 H new ATOM 0 HB2 TYR A 14 22.331 4.171 1.961 1.00 41.51 H new ATOM 0 HB3 TYR A 14 22.873 5.616 2.792 1.00 41.51 H new ATOM 0 HD1 TYR A 14 25.171 6.528 2.326 1.00 3.44 H new ATOM 0 HD2 TYR A 14 23.562 3.283 0.082 1.00 13.40 H new ATOM 0 HE1 TYR A 14 26.858 6.901 0.581 1.00 73.34 H new ATOM 0 HE2 TYR A 14 25.248 3.653 -1.664 1.00 65.42 H new ATOM 0 HH TYR A 14 26.975 4.851 -2.343 1.00 3.24 H new ATOM 231 N ALA A 15 24.036 5.573 5.183 1.00 55.04 N ATOM 232 CA ALA A 15 24.798 6.430 6.081 1.00 3.43 C ATOM 233 C ALA A 15 25.314 5.646 7.283 1.00 62.53 C ATOM 234 O ALA A 15 26.453 5.828 7.714 1.00 51.13 O ATOM 235 CB ALA A 15 23.946 7.604 6.542 1.00 71.35 C ATOM 0 H ALA A 15 23.036 5.771 5.159 1.00 55.04 H new ATOM 0 HA ALA A 15 25.659 6.813 5.532 1.00 3.43 H new ATOM 0 HB1 ALA A 15 24.529 8.236 7.212 1.00 71.35 H new ATOM 0 HB2 ALA A 15 23.631 8.187 5.677 1.00 71.35 H new ATOM 0 HB3 ALA A 15 23.067 7.231 7.068 1.00 71.35 H new ATOM 241 N PHE A 16 24.469 4.772 7.820 1.00 61.11 N ATOM 242 CA PHE A 16 24.839 3.960 8.973 1.00 5.13 C ATOM 243 C PHE A 16 26.089 3.135 8.679 1.00 0.22 C ATOM 244 O PHE A 16 27.042 3.132 9.457 1.00 11.43 O ATOM 245 CB PHE A 16 23.685 3.036 9.365 1.00 72.41 C ATOM 246 CG PHE A 16 22.930 3.500 10.578 1.00 61.13 C ATOM 247 CD1 PHE A 16 23.590 3.732 11.774 1.00 50.33 C ATOM 248 CD2 PHE A 16 21.561 3.704 10.522 1.00 51.54 C ATOM 249 CE1 PHE A 16 22.898 4.159 12.891 1.00 34.32 C ATOM 250 CE2 PHE A 16 20.863 4.131 11.636 1.00 42.32 C ATOM 251 CZ PHE A 16 21.533 4.360 12.822 1.00 72.31 C ATOM 0 H PHE A 16 23.523 4.608 7.475 1.00 61.11 H new ATOM 0 HA PHE A 16 25.055 4.632 9.804 1.00 5.13 H new ATOM 0 HB2 PHE A 16 22.994 2.955 8.526 1.00 72.41 H new ATOM 0 HB3 PHE A 16 24.078 2.037 9.552 1.00 72.41 H new ATOM 0 HD1 PHE A 16 24.657 3.577 11.834 1.00 50.33 H new ATOM 0 HD2 PHE A 16 21.033 3.527 9.597 1.00 51.54 H new ATOM 0 HE1 PHE A 16 23.424 4.336 13.818 1.00 34.32 H new ATOM 0 HE2 PHE A 16 19.796 4.285 11.579 1.00 42.32 H new ATOM 0 HZ PHE A 16 20.991 4.696 13.694 1.00 72.31 H new ATOM 261 N GLY A 17 26.076 2.435 7.549 1.00 62.21 N ATOM 262 CA GLY A 17 27.212 1.615 7.171 1.00 25.14 C ATOM 263 C GLY A 17 28.509 2.400 7.138 1.00 14.22 C ATOM 264 O GLY A 17 29.572 1.870 7.460 1.00 15.33 O ATOM 0 H GLY A 17 25.299 2.421 6.888 1.00 62.21 H new ATOM 0 HA2 GLY A 17 27.309 0.788 7.874 1.00 25.14 H new ATOM 0 HA3 GLY A 17 27.030 1.178 6.189 1.00 25.14 H new ATOM 268 N ALA A 18 28.421 3.667 6.746 1.00 62.12 N ATOM 269 CA ALA A 18 29.596 4.526 6.672 1.00 41.51 C ATOM 270 C ALA A 18 30.044 4.965 8.062 1.00 13.21 C ATOM 271 O ALA A 18 31.236 4.969 8.369 1.00 11.11 O ATOM 272 CB ALA A 18 29.308 5.740 5.801 1.00 42.15 C ATOM 0 H ALA A 18 27.549 4.121 6.475 1.00 62.12 H new ATOM 0 HA ALA A 18 30.406 3.953 6.222 1.00 41.51 H new ATOM 0 HB1 ALA A 18 30.194 6.373 5.755 1.00 42.15 H new ATOM 0 HB2 ALA A 18 29.043 5.412 4.796 1.00 42.15 H new ATOM 0 HB3 ALA A 18 28.480 6.306 6.228 1.00 42.15 H new ATOM 278 N VAL A 19 29.080 5.335 8.900 1.00 41.33 N ATOM 279 CA VAL A 19 29.375 5.776 10.258 1.00 62.31 C ATOM 280 C VAL A 19 30.219 4.744 10.999 1.00 53.40 C ATOM 281 O VAL A 19 31.002 5.089 11.883 1.00 10.11 O ATOM 282 CB VAL A 19 28.084 6.036 11.056 1.00 1.44 C ATOM 283 CG1 VAL A 19 28.410 6.368 12.505 1.00 74.32 C ATOM 284 CG2 VAL A 19 27.277 7.154 10.414 1.00 41.25 C ATOM 0 H VAL A 19 28.088 5.338 8.662 1.00 41.33 H new ATOM 0 HA VAL A 19 29.935 6.707 10.175 1.00 62.31 H new ATOM 0 HB VAL A 19 27.480 5.129 11.042 1.00 1.44 H new ATOM 0 HG11 VAL A 19 27.486 6.549 13.054 1.00 74.32 H new ATOM 0 HG12 VAL A 19 28.944 5.533 12.958 1.00 74.32 H new ATOM 0 HG13 VAL A 19 29.034 7.261 12.542 1.00 74.32 H new ATOM 0 HG21 VAL A 19 26.368 7.324 10.991 1.00 41.25 H new ATOM 0 HG22 VAL A 19 27.871 8.067 10.395 1.00 41.25 H new ATOM 0 HG23 VAL A 19 27.012 6.873 9.395 1.00 41.25 H new ATOM 294 N GLU A 20 30.053 3.478 10.631 1.00 33.34 N ATOM 295 CA GLU A 20 30.799 2.396 11.262 1.00 24.24 C ATOM 296 C GLU A 20 32.242 2.368 10.765 1.00 11.13 C ATOM 297 O GLU A 20 33.178 2.218 11.551 1.00 13.31 O ATOM 298 CB GLU A 20 30.126 1.051 10.983 1.00 61.45 C ATOM 299 CG GLU A 20 28.608 1.121 10.969 1.00 23.34 C ATOM 300 CD GLU A 20 27.962 -0.107 11.582 1.00 3.32 C ATOM 301 OE1 GLU A 20 28.590 -1.186 11.548 1.00 11.04 O ATOM 302 OE2 GLU A 20 26.830 0.012 12.095 1.00 70.41 O ATOM 0 H GLU A 20 29.409 3.176 9.900 1.00 33.34 H new ATOM 0 HA GLU A 20 30.806 2.574 12.337 1.00 24.24 H new ATOM 0 HB2 GLU A 20 30.473 0.673 10.021 1.00 61.45 H new ATOM 0 HB3 GLU A 20 30.441 0.333 11.740 1.00 61.45 H new ATOM 0 HG2 GLU A 20 28.284 2.008 11.514 1.00 23.34 H new ATOM 0 HG3 GLU A 20 28.263 1.234 9.941 1.00 23.34 H new ATOM 309 N ARG A 21 32.413 2.513 9.455 1.00 10.13 N ATOM 310 CA ARG A 21 33.740 2.503 8.852 1.00 23.04 C ATOM 311 C ARG A 21 34.617 3.600 9.450 1.00 61.24 C ATOM 312 O ARG A 21 35.832 3.444 9.563 1.00 65.21 O ATOM 313 CB ARG A 21 33.637 2.686 7.337 1.00 10.32 C ATOM 314 CG ARG A 21 33.613 1.377 6.565 1.00 24.05 C ATOM 315 CD ARG A 21 33.014 1.558 5.180 1.00 62.14 C ATOM 316 NE ARG A 21 33.827 0.924 4.145 1.00 40.41 N ATOM 317 CZ ARG A 21 33.457 0.834 2.872 1.00 30.23 C ATOM 318 NH1 ARG A 21 32.294 1.334 2.480 1.00 75.14 N ATOM 319 NH2 ARG A 21 34.252 0.243 1.989 1.00 33.54 N ATOM 0 H ARG A 21 31.649 2.639 8.791 1.00 10.13 H new ATOM 0 HA ARG A 21 34.200 1.538 9.063 1.00 23.04 H new ATOM 0 HB2 ARG A 21 32.732 3.249 7.108 1.00 10.32 H new ATOM 0 HB3 ARG A 21 34.481 3.285 6.994 1.00 10.32 H new ATOM 0 HG2 ARG A 21 34.627 0.987 6.476 1.00 24.05 H new ATOM 0 HG3 ARG A 21 33.035 0.637 7.119 1.00 24.05 H new ATOM 0 HD2 ARG A 21 32.009 1.135 5.161 1.00 62.14 H new ATOM 0 HD3 ARG A 21 32.916 2.622 4.963 1.00 62.14 H new ATOM 0 HE ARG A 21 34.728 0.529 4.414 1.00 40.41 H new ATOM 0 HH11 ARG A 21 31.681 1.789 3.156 1.00 75.14 H new ATOM 0 HH12 ARG A 21 32.012 1.264 1.502 1.00 75.14 H new ATOM 0 HH21 ARG A 21 35.148 -0.143 2.287 1.00 33.54 H new ATOM 0 HH22 ARG A 21 33.967 0.174 1.012 1.00 33.54 H new ATOM 333 N ALA A 22 33.991 4.709 9.829 1.00 5.22 N ATOM 334 CA ALA A 22 34.714 5.831 10.416 1.00 50.12 C ATOM 335 C ALA A 22 35.389 5.427 11.722 1.00 63.42 C ATOM 336 O ALA A 22 36.551 5.756 11.960 1.00 44.04 O ATOM 337 CB ALA A 22 33.771 7.003 10.648 1.00 63.35 C ATOM 0 H ALA A 22 32.985 4.855 9.740 1.00 5.22 H new ATOM 0 HA ALA A 22 35.491 6.137 9.715 1.00 50.12 H new ATOM 0 HB1 ALA A 22 34.324 7.834 11.087 1.00 63.35 H new ATOM 0 HB2 ALA A 22 33.339 7.316 9.697 1.00 63.35 H new ATOM 0 HB3 ALA A 22 32.974 6.700 11.326 1.00 63.35 H new ATOM 343 N VAL A 23 34.653 4.711 12.566 1.00 23.03 N ATOM 344 CA VAL A 23 35.181 4.261 13.849 1.00 44.13 C ATOM 345 C VAL A 23 36.030 3.006 13.683 1.00 24.45 C ATOM 346 O VAL A 23 36.969 2.772 14.446 1.00 12.45 O ATOM 347 CB VAL A 23 34.049 3.973 14.852 1.00 0.43 C ATOM 348 CG1 VAL A 23 34.584 3.976 16.276 1.00 31.13 C ATOM 349 CG2 VAL A 23 32.927 4.988 14.694 1.00 73.02 C ATOM 0 H VAL A 23 33.689 4.430 12.385 1.00 23.03 H new ATOM 0 HA VAL A 23 35.802 5.068 14.237 1.00 44.13 H new ATOM 0 HB VAL A 23 33.645 2.983 14.643 1.00 0.43 H new ATOM 0 HG11 VAL A 23 33.770 3.771 16.971 1.00 31.13 H new ATOM 0 HG12 VAL A 23 35.351 3.208 16.378 1.00 31.13 H new ATOM 0 HG13 VAL A 23 35.015 4.951 16.501 1.00 31.13 H new ATOM 0 HG21 VAL A 23 32.135 4.770 15.411 1.00 73.02 H new ATOM 0 HG22 VAL A 23 33.315 5.990 14.876 1.00 73.02 H new ATOM 0 HG23 VAL A 23 32.526 4.932 13.682 1.00 73.02 H new ATOM 359 N LEU A 24 35.696 2.199 12.682 1.00 15.51 N ATOM 360 CA LEU A 24 36.428 0.966 12.415 1.00 13.21 C ATOM 361 C LEU A 24 37.905 1.253 12.168 1.00 24.35 C ATOM 362 O LEU A 24 38.767 0.429 12.472 1.00 21.12 O ATOM 363 CB LEU A 24 35.828 0.245 11.207 1.00 53.12 C ATOM 364 CG LEU A 24 35.711 -1.275 11.322 1.00 31.14 C ATOM 365 CD1 LEU A 24 34.320 -1.669 11.794 1.00 73.45 C ATOM 366 CD2 LEU A 24 36.033 -1.937 9.991 1.00 74.44 C ATOM 0 H LEU A 24 34.922 2.377 12.041 1.00 15.51 H new ATOM 0 HA LEU A 24 36.343 0.325 13.292 1.00 13.21 H new ATOM 0 HB2 LEU A 24 34.834 0.653 11.023 1.00 53.12 H new ATOM 0 HB3 LEU A 24 36.435 0.477 10.332 1.00 53.12 H new ATOM 0 HG LEU A 24 36.434 -1.621 12.061 1.00 31.14 H new ATOM 0 HD11 LEU A 24 34.255 -2.754 11.870 1.00 73.45 H new ATOM 0 HD12 LEU A 24 34.128 -1.225 12.771 1.00 73.45 H new ATOM 0 HD13 LEU A 24 33.578 -1.310 11.080 1.00 73.45 H new ATOM 0 HD21 LEU A 24 35.945 -3.019 10.092 1.00 74.44 H new ATOM 0 HD22 LEU A 24 35.335 -1.585 9.231 1.00 74.44 H new ATOM 0 HD23 LEU A 24 37.051 -1.682 9.695 1.00 74.44 H new ATOM 378 N GLY A 25 38.191 2.428 11.617 1.00 2.51 N ATOM 379 CA GLY A 25 39.566 2.804 11.341 1.00 34.10 C ATOM 380 C GLY A 25 39.797 4.296 11.473 1.00 54.24 C ATOM 381 O GLY A 25 39.960 4.996 10.475 1.00 44.55 O ATOM 0 H GLY A 25 37.495 3.127 11.356 1.00 2.51 H new ATOM 0 HA2 GLY A 25 40.228 2.275 12.026 1.00 34.10 H new ATOM 0 HA3 GLY A 25 39.831 2.486 10.332 1.00 34.10 H new ATOM 385 N GLY A 26 39.808 4.785 12.709 1.00 1.21 N ATOM 386 CA GLY A 26 40.019 6.201 12.945 1.00 45.42 C ATOM 387 C GLY A 26 40.207 6.523 14.414 1.00 22.02 C ATOM 388 O GLY A 26 41.069 7.324 14.776 1.00 12.21 O ATOM 0 H GLY A 26 39.674 4.226 13.551 1.00 1.21 H new ATOM 0 HA2 GLY A 26 40.896 6.532 12.389 1.00 45.42 H new ATOM 0 HA3 GLY A 26 39.167 6.761 12.560 1.00 45.42 H new ATOM 392 N SER A 27 39.398 5.898 15.263 1.00 13.03 N ATOM 393 CA SER A 27 39.475 6.126 16.701 1.00 0.24 C ATOM 394 C SER A 27 40.819 5.662 17.254 1.00 63.03 C ATOM 395 O SER A 27 41.259 6.116 18.310 1.00 42.41 O ATOM 396 CB SER A 27 38.337 5.396 17.417 1.00 62.50 C ATOM 397 OG SER A 27 37.853 6.154 18.512 1.00 61.31 O ATOM 0 H SER A 27 38.681 5.230 14.980 1.00 13.03 H new ATOM 0 HA SER A 27 39.379 7.197 16.879 1.00 0.24 H new ATOM 0 HB2 SER A 27 37.525 5.206 16.715 1.00 62.50 H new ATOM 0 HB3 SER A 27 38.688 4.426 17.769 1.00 62.50 H new ATOM 0 HG SER A 27 37.125 5.666 18.951 1.00 61.31 H new ATOM 403 N ARG A 28 41.467 4.754 16.531 1.00 32.32 N ATOM 404 CA ARG A 28 42.760 4.226 16.948 1.00 4.13 C ATOM 405 C ARG A 28 43.527 3.661 15.756 1.00 20.12 C ATOM 406 O ARG A 28 43.146 2.636 15.190 1.00 41.43 O ATOM 407 CB ARG A 28 42.574 3.140 18.010 1.00 51.33 C ATOM 408 CG ARG A 28 41.498 2.125 17.660 1.00 63.02 C ATOM 409 CD ARG A 28 41.898 0.721 18.085 1.00 22.23 C ATOM 410 NE ARG A 28 41.575 0.460 19.486 1.00 45.44 N ATOM 411 CZ ARG A 28 42.090 -0.546 20.183 1.00 34.24 C ATOM 412 NH1 ARG A 28 42.946 -1.382 19.614 1.00 65.51 N ATOM 413 NH2 ARG A 28 41.747 -0.718 21.454 1.00 40.32 N ATOM 0 H ARG A 28 41.117 4.369 15.654 1.00 32.32 H new ATOM 0 HA ARG A 28 43.338 5.046 17.374 1.00 4.13 H new ATOM 0 HB2 ARG A 28 43.520 2.619 18.154 1.00 51.33 H new ATOM 0 HB3 ARG A 28 42.322 3.612 18.960 1.00 51.33 H new ATOM 0 HG2 ARG A 28 40.563 2.401 18.147 1.00 63.02 H new ATOM 0 HG3 ARG A 28 41.315 2.143 16.586 1.00 63.02 H new ATOM 0 HD2 ARG A 28 41.389 -0.008 17.454 1.00 22.23 H new ATOM 0 HD3 ARG A 28 42.968 0.586 17.928 1.00 22.23 H new ATOM 0 HE ARG A 28 40.918 1.085 19.954 1.00 45.44 H new ATOM 0 HH11 ARG A 28 43.211 -1.254 18.637 1.00 65.51 H new ATOM 0 HH12 ARG A 28 43.340 -2.154 20.152 1.00 65.51 H new ATOM 0 HH21 ARG A 28 41.088 -0.077 21.895 1.00 40.32 H new ATOM 0 HH22 ARG A 28 42.143 -1.491 21.989 1.00 40.32 H new ATOM 427 N ASP A 29 44.608 4.336 15.381 1.00 60.30 N ATOM 428 CA ASP A 29 45.429 3.901 14.257 1.00 72.13 C ATOM 429 C ASP A 29 46.602 4.852 14.041 1.00 61.42 C ATOM 430 O ASP A 29 46.604 5.976 14.543 1.00 20.43 O ATOM 431 CB ASP A 29 44.585 3.816 12.984 1.00 34.42 C ATOM 432 CG ASP A 29 44.484 2.400 12.450 1.00 41.42 C ATOM 433 OD1 ASP A 29 45.541 1.782 12.205 1.00 22.34 O ATOM 434 OD2 ASP A 29 43.348 1.911 12.277 1.00 44.32 O ATOM 0 H ASP A 29 44.936 5.186 15.839 1.00 60.30 H new ATOM 0 HA ASP A 29 45.824 2.912 14.489 1.00 72.13 H new ATOM 0 HB2 ASP A 29 43.584 4.196 13.189 1.00 34.42 H new ATOM 0 HB3 ASP A 29 45.020 4.459 12.219 1.00 34.42 H new ATOM 439 N TYR A 30 47.598 4.393 13.292 1.00 64.43 N ATOM 440 CA TYR A 30 48.780 5.201 13.012 1.00 35.33 C ATOM 441 C TYR A 30 49.538 4.658 11.805 1.00 20.41 C ATOM 442 O TYR A 30 49.022 3.830 11.055 1.00 24.12 O ATOM 443 CB TYR A 30 49.700 5.236 14.233 1.00 31.34 C ATOM 444 CG TYR A 30 50.271 6.605 14.522 1.00 45.51 C ATOM 445 CD1 TYR A 30 49.441 7.710 14.669 1.00 62.41 C ATOM 446 CD2 TYR A 30 51.642 6.795 14.648 1.00 2.14 C ATOM 447 CE1 TYR A 30 49.959 8.963 14.932 1.00 62.13 C ATOM 448 CE2 TYR A 30 52.169 8.045 14.913 1.00 60.44 C ATOM 449 CZ TYR A 30 51.324 9.125 15.053 1.00 54.31 C ATOM 450 OH TYR A 30 51.843 10.372 15.316 1.00 25.00 O ATOM 0 H TYR A 30 47.611 3.466 12.867 1.00 64.43 H new ATOM 0 HA TYR A 30 48.450 6.215 12.785 1.00 35.33 H new ATOM 0 HB2 TYR A 30 49.145 4.892 15.106 1.00 31.34 H new ATOM 0 HB3 TYR A 30 50.520 4.535 14.080 1.00 31.34 H new ATOM 0 HD1 TYR A 30 48.372 7.587 14.576 1.00 62.41 H new ATOM 0 HD2 TYR A 30 52.307 5.951 14.537 1.00 2.14 H new ATOM 0 HE1 TYR A 30 49.300 9.811 15.042 1.00 62.13 H new ATOM 0 HE2 TYR A 30 53.237 8.175 15.010 1.00 60.44 H new ATOM 0 HH TYR A 30 52.820 10.315 15.372 1.00 25.00 H new ATOM 460 N ASN A 31 50.767 5.130 11.625 1.00 2.22 N ATOM 461 CA ASN A 31 51.599 4.693 10.510 1.00 74.13 C ATOM 462 C ASN A 31 51.711 3.172 10.478 1.00 34.44 C ATOM 463 O ASN A 31 51.445 2.539 9.456 1.00 1.11 O ATOM 464 CB ASN A 31 52.992 5.316 10.610 1.00 2.21 C ATOM 465 CG ASN A 31 53.238 6.359 9.537 1.00 11.20 C ATOM 466 OD1 ASN A 31 53.465 6.027 8.373 1.00 13.34 O ATOM 467 ND2 ASN A 31 53.194 7.628 9.925 1.00 52.52 N ATOM 0 H ASN A 31 51.209 5.816 12.237 1.00 2.22 H new ATOM 0 HA ASN A 31 51.126 5.024 9.585 1.00 74.13 H new ATOM 0 HB2 ASN A 31 53.113 5.774 11.592 1.00 2.21 H new ATOM 0 HB3 ASN A 31 53.744 4.531 10.529 1.00 2.21 H new ATOM 0 HD21 ASN A 31 53.352 8.374 9.248 1.00 52.52 H new ATOM 0 HD22 ASN A 31 53.002 7.857 10.900 1.00 52.52 H new ATOM 474 N LYS A 32 52.105 2.590 11.606 1.00 61.31 N ATOM 475 CA LYS A 32 52.251 1.143 11.710 1.00 20.32 C ATOM 476 C LYS A 32 53.312 0.631 10.741 1.00 52.54 C ATOM 477 O LYS A 32 54.507 0.672 11.035 1.00 73.50 O ATOM 478 CB LYS A 32 50.914 0.453 11.430 1.00 51.10 C ATOM 479 CG LYS A 32 50.656 -0.755 12.313 1.00 32.33 C ATOM 480 CD LYS A 32 49.317 -1.401 11.998 1.00 12.41 C ATOM 481 CE LYS A 32 49.448 -2.908 11.840 1.00 40.45 C ATOM 482 NZ LYS A 32 48.123 -3.564 11.663 1.00 21.21 N ATOM 0 H LYS A 32 52.329 3.099 12.461 1.00 61.31 H new ATOM 0 HA LYS A 32 52.569 0.908 12.726 1.00 20.32 H new ATOM 0 HB2 LYS A 32 50.107 1.173 11.569 1.00 51.10 H new ATOM 0 HB3 LYS A 32 50.887 0.142 10.386 1.00 51.10 H new ATOM 0 HG2 LYS A 32 51.454 -1.484 12.175 1.00 32.33 H new ATOM 0 HG3 LYS A 32 50.678 -0.453 13.360 1.00 32.33 H new ATOM 0 HD2 LYS A 32 48.608 -1.178 12.795 1.00 12.41 H new ATOM 0 HD3 LYS A 32 48.912 -0.972 11.082 1.00 12.41 H new ATOM 0 HE2 LYS A 32 50.081 -3.129 10.980 1.00 40.45 H new ATOM 0 HE3 LYS A 32 49.945 -3.323 12.717 1.00 40.45 H new ATOM 0 HZ1 LYS A 32 48.255 -4.590 11.559 1.00 21.21 H new ATOM 0 HZ2 LYS A 32 47.528 -3.374 12.494 1.00 21.21 H new ATOM 0 HZ3 LYS A 32 47.660 -3.186 10.812 1.00 21.21 H new TER 496 LYS A 32