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+ -109:sc= 0.085 (180deg=-0.176) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 ASN : amide:sc= -0.249 K(o=-0.25,f=-1.1) 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= -0.2 USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 ASN : amide:sc= 0.398 X(o=0.4,f=-0.014) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 14.803 -1.822 -6.890 1.00 74.11 N ATOM 2 CA ARG A 1 14.002 -0.618 -6.706 1.00 14.02 C ATOM 3 C ARG A 1 13.583 -0.461 -5.247 1.00 24.33 C ATOM 4 O ARG A 1 13.973 -1.255 -4.390 1.00 64.13 O ATOM 5 CB ARG A 1 12.762 -0.663 -7.601 1.00 12.52 C ATOM 6 CG ARG A 1 11.768 -1.745 -7.212 1.00 2.15 C ATOM 7 CD ARG A 1 10.653 -1.872 -8.237 1.00 73.12 C ATOM 8 NE ARG A 1 10.317 -3.267 -8.510 1.00 52.25 N ATOM 9 CZ ARG A 1 9.453 -3.645 -9.446 1.00 32.01 C ATOM 10 NH1 ARG A 1 8.841 -2.737 -10.194 1.00 62.20 N ATOM 11 NH2 ARG A 1 9.200 -4.934 -9.635 1.00 14.22 N ATOM 0 H1 ARG A 1 15.791 -1.556 -7.076 1.00 74.11 H new ATOM 0 H2 ARG A 1 14.757 -2.404 -6.030 1.00 74.11 H new ATOM 0 H3 ARG A 1 14.433 -2.365 -7.696 1.00 74.11 H new ATOM 0 HA ARG A 1 14.613 0.240 -6.985 1.00 14.02 H new ATOM 0 HB2 ARG A 1 12.264 0.306 -7.566 1.00 12.52 H new ATOM 0 HB3 ARG A 1 13.075 -0.823 -8.633 1.00 12.52 H new ATOM 0 HG2 ARG A 1 12.286 -2.699 -7.117 1.00 2.15 H new ATOM 0 HG3 ARG A 1 11.342 -1.515 -6.236 1.00 2.15 H new ATOM 0 HD2 ARG A 1 9.767 -1.350 -7.876 1.00 73.12 H new ATOM 0 HD3 ARG A 1 10.955 -1.384 -9.164 1.00 73.12 H new ATOM 0 HE ARG A 1 10.770 -3.990 -7.952 1.00 52.25 H new ATOM 0 HH11 ARG A 1 9.033 -1.745 -10.052 1.00 62.20 H new ATOM 0 HH12 ARG A 1 8.178 -3.030 -10.912 1.00 62.20 H new ATOM 0 HH21 ARG A 1 9.669 -5.635 -9.062 1.00 14.22 H new ATOM 0 HH22 ARG A 1 8.537 -5.223 -10.354 1.00 14.22 H new ATOM 25 N ARG A 2 12.788 0.568 -4.972 1.00 24.44 N ATOM 26 CA ARG A 2 12.319 0.829 -3.616 1.00 50.44 C ATOM 27 C ARG A 2 10.941 1.485 -3.635 1.00 44.34 C ATOM 28 O ARG A 2 10.397 1.778 -4.700 1.00 11.11 O ATOM 29 CB ARG A 2 13.312 1.725 -2.874 1.00 0.40 C ATOM 30 CG ARG A 2 13.633 3.018 -3.607 1.00 73.54 C ATOM 31 CD ARG A 2 15.003 2.960 -4.265 1.00 33.23 C ATOM 32 NE ARG A 2 16.074 2.808 -3.284 1.00 43.11 N ATOM 33 CZ ARG A 2 17.361 2.737 -3.607 1.00 31.34 C ATOM 34 NH1 ARG A 2 17.734 2.803 -4.877 1.00 50.21 N ATOM 35 NH2 ARG A 2 18.278 2.599 -2.657 1.00 75.11 N ATOM 0 H ARG A 2 12.455 1.234 -5.669 1.00 24.44 H new ATOM 0 HA ARG A 2 12.241 -0.125 -3.095 1.00 50.44 H new ATOM 0 HB2 ARG A 2 12.907 1.966 -1.891 1.00 0.40 H new ATOM 0 HB3 ARG A 2 14.236 1.171 -2.711 1.00 0.40 H new ATOM 0 HG2 ARG A 2 12.872 3.207 -4.364 1.00 73.54 H new ATOM 0 HG3 ARG A 2 13.600 3.853 -2.907 1.00 73.54 H new ATOM 0 HD2 ARG A 2 15.033 2.127 -4.967 1.00 33.23 H new ATOM 0 HD3 ARG A 2 15.167 3.870 -4.843 1.00 33.23 H new ATOM 0 HE ARG A 2 15.820 2.753 -2.298 1.00 43.11 H new ATOM 0 HH11 ARG A 2 17.032 2.909 -5.610 1.00 50.21 H new ATOM 0 HH12 ARG A 2 18.723 2.748 -5.122 1.00 50.21 H new ATOM 0 HH21 ARG A 2 17.995 2.547 -1.678 1.00 75.11 H new ATOM 0 HH22 ARG A 2 19.266 2.545 -2.906 1.00 75.11 H new ATOM 49 N SER A 3 10.383 1.713 -2.451 1.00 24.54 N ATOM 50 CA SER A 3 9.068 2.330 -2.331 1.00 74.31 C ATOM 51 C SER A 3 8.825 2.820 -0.907 1.00 10.11 C ATOM 52 O SER A 3 7.683 2.917 -0.458 1.00 54.44 O ATOM 53 CB SER A 3 7.976 1.336 -2.733 1.00 63.32 C ATOM 54 OG SER A 3 7.257 1.798 -3.864 1.00 23.54 O ATOM 0 H SER A 3 10.822 1.479 -1.560 1.00 24.54 H new ATOM 0 HA SER A 3 9.034 3.188 -3.003 1.00 74.31 H new ATOM 0 HB2 SER A 3 8.425 0.368 -2.954 1.00 63.32 H new ATOM 0 HB3 SER A 3 7.291 1.187 -1.899 1.00 63.32 H new ATOM 0 HG SER A 3 6.566 1.145 -4.102 1.00 23.54 H new ATOM 60 N ARG A 4 9.908 3.128 -0.201 1.00 63.41 N ATOM 61 CA ARG A 4 9.815 3.607 1.173 1.00 75.34 C ATOM 62 C ARG A 4 8.984 2.653 2.026 1.00 75.33 C ATOM 63 O ARG A 4 8.316 3.070 2.972 1.00 12.02 O ATOM 64 CB ARG A 4 9.198 5.006 1.206 1.00 1.41 C ATOM 65 CG ARG A 4 9.909 5.963 2.150 1.00 61.34 C ATOM 66 CD ARG A 4 9.030 6.333 3.334 1.00 24.43 C ATOM 67 NE ARG A 4 9.578 7.455 4.092 1.00 34.44 N ATOM 68 CZ ARG A 4 10.629 7.354 4.898 1.00 11.11 C ATOM 69 NH1 ARG A 4 11.243 6.189 5.049 1.00 24.03 N ATOM 70 NH2 ARG A 4 11.068 8.421 5.554 1.00 31.42 N ATOM 0 H ARG A 4 10.861 3.054 -0.558 1.00 63.41 H new ATOM 0 HA ARG A 4 10.823 3.651 1.585 1.00 75.34 H new ATOM 0 HB2 ARG A 4 9.212 5.424 0.199 1.00 1.41 H new ATOM 0 HB3 ARG A 4 8.152 4.926 1.503 1.00 1.41 H new ATOM 0 HG2 ARG A 4 10.830 5.504 2.509 1.00 61.34 H new ATOM 0 HG3 ARG A 4 10.192 6.866 1.609 1.00 61.34 H new ATOM 0 HD2 ARG A 4 8.032 6.588 2.979 1.00 24.43 H new ATOM 0 HD3 ARG A 4 8.923 5.469 3.990 1.00 24.43 H new ATOM 0 HE ARG A 4 9.129 8.366 3.997 1.00 34.44 H new ATOM 0 HH11 ARG A 4 10.909 5.367 4.546 1.00 24.03 H new ATOM 0 HH12 ARG A 4 12.050 6.114 5.669 1.00 24.03 H new ATOM 0 HH21 ARG A 4 10.598 9.319 5.439 1.00 31.42 H new ATOM 0 HH22 ARG A 4 11.875 8.343 6.173 1.00 31.42 H new ATOM 84 N LYS A 5 9.029 1.370 1.684 1.00 72.43 N ATOM 85 CA LYS A 5 8.282 0.355 2.417 1.00 35.03 C ATOM 86 C LYS A 5 8.871 -1.032 2.181 1.00 2.13 C ATOM 87 O LYS A 5 9.012 -1.823 3.113 1.00 62.14 O ATOM 88 CB LYS A 5 6.810 0.373 1.998 1.00 51.20 C ATOM 89 CG LYS A 5 5.846 0.142 3.149 1.00 25.51 C ATOM 90 CD LYS A 5 5.679 -1.339 3.446 1.00 33.14 C ATOM 91 CE LYS A 5 5.294 -1.576 4.899 1.00 40.12 C ATOM 92 NZ LYS A 5 6.368 -2.283 5.649 1.00 65.31 N ATOM 0 H LYS A 5 9.576 1.008 0.903 1.00 72.43 H new ATOM 0 HA LYS A 5 8.354 0.585 3.480 1.00 35.03 H new ATOM 0 HB2 LYS A 5 6.585 1.333 1.534 1.00 51.20 H new ATOM 0 HB3 LYS A 5 6.648 -0.393 1.240 1.00 51.20 H new ATOM 0 HG2 LYS A 5 6.211 0.654 4.039 1.00 25.51 H new ATOM 0 HG3 LYS A 5 4.877 0.577 2.906 1.00 25.51 H new ATOM 0 HD2 LYS A 5 4.914 -1.758 2.793 1.00 33.14 H new ATOM 0 HD3 LYS A 5 6.609 -1.863 3.225 1.00 33.14 H new ATOM 0 HE2 LYS A 5 5.084 -0.620 5.380 1.00 40.12 H new ATOM 0 HE3 LYS A 5 4.376 -2.162 4.940 1.00 40.12 H new ATOM 0 HZ1 LYS A 5 6.067 -2.426 6.634 1.00 65.31 H new ATOM 0 HZ2 LYS A 5 6.551 -3.206 5.206 1.00 65.31 H new ATOM 0 HZ3 LYS A 5 7.237 -1.712 5.631 1.00 65.31 H new ATOM 106 N ASN A 6 9.215 -1.319 0.930 1.00 40.41 N ATOM 107 CA ASN A 6 9.791 -2.610 0.572 1.00 14.01 C ATOM 108 C ASN A 6 11.123 -2.827 1.283 1.00 32.51 C ATOM 109 O ASN A 6 11.510 -3.960 1.566 1.00 34.53 O ATOM 110 CB ASN A 6 9.987 -2.702 -0.942 1.00 71.34 C ATOM 111 CG ASN A 6 10.897 -3.849 -1.339 1.00 2.34 C ATOM 112 OD1 ASN A 6 12.120 -3.748 -1.239 1.00 1.21 O ATOM 113 ND2 ASN A 6 10.303 -4.947 -1.791 1.00 40.43 N ATOM 0 H ASN A 6 9.105 -0.675 0.147 1.00 40.41 H new ATOM 0 HA ASN A 6 9.099 -3.390 0.890 1.00 14.01 H new ATOM 0 HB2 ASN A 6 9.017 -2.827 -1.424 1.00 71.34 H new ATOM 0 HB3 ASN A 6 10.407 -1.765 -1.309 1.00 71.34 H new ATOM 0 HD21 ASN A 6 10.864 -5.751 -2.072 1.00 40.43 H new ATOM 0 HD22 ASN A 6 9.286 -4.986 -1.857 1.00 40.43 H new ATOM 120 N GLY A 7 11.821 -1.732 1.569 1.00 34.32 N ATOM 121 CA GLY A 7 13.102 -1.824 2.245 1.00 74.40 C ATOM 122 C GLY A 7 13.009 -1.462 3.714 1.00 24.51 C ATOM 123 O GLY A 7 13.396 -0.364 4.115 1.00 54.03 O ATOM 0 H GLY A 7 11.522 -0.783 1.345 1.00 34.32 H new ATOM 0 HA2 GLY A 7 13.489 -2.838 2.148 1.00 74.40 H new ATOM 0 HA3 GLY A 7 13.816 -1.162 1.755 1.00 74.40 H new ATOM 127 N ILE A 8 12.495 -2.387 4.518 1.00 4.24 N ATOM 128 CA ILE A 8 12.353 -2.159 5.951 1.00 43.40 C ATOM 129 C ILE A 8 13.707 -1.900 6.603 1.00 22.24 C ATOM 130 O ILE A 8 13.814 -1.120 7.548 1.00 12.42 O ATOM 131 CB ILE A 8 11.680 -3.356 6.648 1.00 45.03 C ATOM 132 CG1 ILE A 8 10.313 -3.636 6.021 1.00 61.31 C ATOM 133 CG2 ILE A 8 11.541 -3.091 8.139 1.00 1.14 C ATOM 134 CD1 ILE A 8 10.186 -5.030 5.448 1.00 74.34 C ATOM 0 H ILE A 8 12.170 -3.301 4.202 1.00 4.24 H new ATOM 0 HA ILE A 8 11.721 -1.279 6.069 1.00 43.40 H new ATOM 0 HB ILE A 8 12.308 -4.237 6.513 1.00 45.03 H new ATOM 0 HG12 ILE A 8 9.540 -3.490 6.775 1.00 61.31 H new ATOM 0 HG13 ILE A 8 10.129 -2.909 5.230 1.00 61.31 H new ATOM 0 HG21 ILE A 8 11.064 -3.946 8.618 1.00 1.14 H new ATOM 0 HG22 ILE A 8 12.528 -2.936 8.575 1.00 1.14 H new ATOM 0 HG23 ILE A 8 10.932 -2.201 8.295 1.00 1.14 H new ATOM 0 HD11 ILE A 8 9.192 -5.158 5.020 1.00 74.34 H new ATOM 0 HD12 ILE A 8 10.937 -5.174 4.671 1.00 74.34 H new ATOM 0 HD13 ILE A 8 10.338 -5.764 6.239 1.00 74.34 H new ATOM 146 N GLY A 9 14.741 -2.561 6.091 1.00 50.34 N ATOM 147 CA GLY A 9 16.075 -2.388 6.634 1.00 3.25 C ATOM 148 C GLY A 9 17.135 -2.297 5.554 1.00 55.10 C ATOM 149 O GLY A 9 18.315 -2.533 5.811 1.00 3.10 O ATOM 0 H GLY A 9 14.678 -3.213 5.309 1.00 50.34 H new ATOM 0 HA2 GLY A 9 16.102 -1.484 7.242 1.00 3.25 H new ATOM 0 HA3 GLY A 9 16.306 -3.223 7.295 1.00 3.25 H new ATOM 153 N TYR A 10 16.713 -1.956 4.342 1.00 54.34 N ATOM 154 CA TYR A 10 17.633 -1.838 3.217 1.00 61.41 C ATOM 155 C TYR A 10 18.427 -0.538 3.296 1.00 24.23 C ATOM 156 O TYR A 10 19.654 -0.552 3.391 1.00 62.11 O ATOM 157 CB TYR A 10 16.867 -1.901 1.895 1.00 55.23 C ATOM 158 CG TYR A 10 16.570 -3.310 1.433 1.00 53.42 C ATOM 159 CD1 TYR A 10 15.864 -4.193 2.241 1.00 51.45 C ATOM 160 CD2 TYR A 10 16.994 -3.757 0.188 1.00 64.32 C ATOM 161 CE1 TYR A 10 15.591 -5.481 1.823 1.00 43.23 C ATOM 162 CE2 TYR A 10 16.725 -5.043 -0.239 1.00 21.41 C ATOM 163 CZ TYR A 10 16.024 -5.901 0.582 1.00 33.43 C ATOM 164 OH TYR A 10 15.753 -7.183 0.162 1.00 71.42 O ATOM 0 H TYR A 10 15.739 -1.756 4.113 1.00 54.34 H new ATOM 0 HA TYR A 10 18.332 -2.673 3.264 1.00 61.41 H new ATOM 0 HB2 TYR A 10 15.928 -1.358 2.003 1.00 55.23 H new ATOM 0 HB3 TYR A 10 17.445 -1.390 1.125 1.00 55.23 H new ATOM 0 HD1 TYR A 10 15.523 -3.867 3.212 1.00 51.45 H new ATOM 0 HD2 TYR A 10 17.543 -3.088 -0.457 1.00 64.32 H new ATOM 0 HE1 TYR A 10 15.042 -6.155 2.464 1.00 43.23 H new ATOM 0 HE2 TYR A 10 17.062 -5.374 -1.210 1.00 21.41 H new ATOM 0 HH TYR A 10 16.125 -7.319 -0.734 1.00 71.42 H new ATOM 174 N ALA A 11 17.717 0.585 3.258 1.00 63.55 N ATOM 175 CA ALA A 11 18.354 1.894 3.328 1.00 70.23 C ATOM 176 C ALA A 11 19.116 2.064 4.638 1.00 53.43 C ATOM 177 O ALA A 11 20.265 2.507 4.645 1.00 14.32 O ATOM 178 CB ALA A 11 17.315 2.995 3.172 1.00 64.24 C ATOM 0 H ALA A 11 16.700 0.614 3.179 1.00 63.55 H new ATOM 0 HA ALA A 11 19.070 1.967 2.510 1.00 70.23 H new ATOM 0 HB1 ALA A 11 17.804 3.967 3.226 1.00 64.24 H new ATOM 0 HB2 ALA A 11 16.818 2.892 2.207 1.00 64.24 H new ATOM 0 HB3 ALA A 11 16.577 2.915 3.971 1.00 64.24 H new ATOM 184 N ILE A 12 18.469 1.711 5.743 1.00 13.12 N ATOM 185 CA ILE A 12 19.086 1.825 7.059 1.00 42.14 C ATOM 186 C ILE A 12 20.338 0.959 7.155 1.00 14.04 C ATOM 187 O ILE A 12 21.392 1.420 7.590 1.00 43.04 O ATOM 188 CB ILE A 12 18.108 1.420 8.177 1.00 53.31 C ATOM 189 CG1 ILE A 12 16.757 2.110 7.977 1.00 54.05 C ATOM 190 CG2 ILE A 12 18.688 1.767 9.540 1.00 64.43 C ATOM 191 CD1 ILE A 12 15.642 1.158 7.602 1.00 42.44 C ATOM 0 H ILE A 12 17.518 1.344 5.754 1.00 13.12 H new ATOM 0 HA ILE A 12 19.360 2.872 7.190 1.00 42.14 H new ATOM 0 HB ILE A 12 17.955 0.342 8.132 1.00 53.31 H new ATOM 0 HG12 ILE A 12 16.485 2.632 8.895 1.00 54.05 H new ATOM 0 HG13 ILE A 12 16.856 2.866 7.198 1.00 54.05 H new ATOM 0 HG21 ILE A 12 17.985 1.475 10.320 1.00 64.43 H new ATOM 0 HG22 ILE A 12 19.629 1.235 9.681 1.00 64.43 H new ATOM 0 HG23 ILE A 12 18.867 2.841 9.597 1.00 64.43 H new ATOM 0 HD11 ILE A 12 14.714 1.716 7.476 1.00 42.44 H new ATOM 0 HD12 ILE A 12 15.892 0.655 6.668 1.00 42.44 H new ATOM 0 HD13 ILE A 12 15.516 0.417 8.391 1.00 42.44 H new ATOM 203 N GLY A 13 20.213 -0.300 6.745 1.00 12.25 N ATOM 204 CA GLY A 13 21.342 -1.210 6.792 1.00 33.54 C ATOM 205 C GLY A 13 22.452 -0.807 5.843 1.00 41.12 C ATOM 206 O GLY A 13 23.629 -1.043 6.117 1.00 41.42 O ATOM 0 H GLY A 13 19.350 -0.705 6.381 1.00 12.25 H new ATOM 0 HA2 GLY A 13 21.733 -1.246 7.809 1.00 33.54 H new ATOM 0 HA3 GLY A 13 21.004 -2.216 6.544 1.00 33.54 H new ATOM 210 N TYR A 14 22.078 -0.199 4.723 1.00 43.43 N ATOM 211 CA TYR A 14 23.051 0.235 3.727 1.00 63.20 C ATOM 212 C TYR A 14 24.102 1.147 4.353 1.00 53.32 C ATOM 213 O TYR A 14 25.303 0.919 4.210 1.00 15.13 O ATOM 214 CB TYR A 14 22.348 0.961 2.579 1.00 64.55 C ATOM 215 CG TYR A 14 23.186 1.063 1.324 1.00 61.10 C ATOM 216 CD1 TYR A 14 24.114 2.085 1.166 1.00 70.32 C ATOM 217 CD2 TYR A 14 23.050 0.137 0.297 1.00 22.30 C ATOM 218 CE1 TYR A 14 24.881 2.182 0.021 1.00 52.41 C ATOM 219 CE2 TYR A 14 23.814 0.226 -0.851 1.00 32.32 C ATOM 220 CZ TYR A 14 24.727 1.251 -0.984 1.00 63.53 C ATOM 221 OH TYR A 14 25.490 1.344 -2.126 1.00 23.53 O ATOM 0 H TYR A 14 21.108 0.005 4.482 1.00 43.43 H new ATOM 0 HA TYR A 14 23.552 -0.651 3.335 1.00 63.20 H new ATOM 0 HB2 TYR A 14 21.420 0.440 2.345 1.00 64.55 H new ATOM 0 HB3 TYR A 14 22.076 1.964 2.907 1.00 64.55 H new ATOM 0 HD1 TYR A 14 24.238 2.816 1.951 1.00 70.32 H new ATOM 0 HD2 TYR A 14 22.335 -0.666 0.398 1.00 22.30 H new ATOM 0 HE1 TYR A 14 25.597 2.983 -0.086 1.00 52.41 H new ATOM 0 HE2 TYR A 14 23.697 -0.503 -1.639 1.00 32.32 H new ATOM 0 HH TYR A 14 25.260 0.611 -2.734 1.00 23.53 H new ATOM 231 N ALA A 15 23.639 2.182 5.047 1.00 22.34 N ATOM 232 CA ALA A 15 24.537 3.128 5.698 1.00 60.21 C ATOM 233 C ALA A 15 25.273 2.474 6.863 1.00 54.40 C ATOM 234 O ALA A 15 26.484 2.636 7.015 1.00 72.15 O ATOM 235 CB ALA A 15 23.762 4.347 6.177 1.00 24.52 C ATOM 0 H ALA A 15 22.648 2.386 5.173 1.00 22.34 H new ATOM 0 HA ALA A 15 25.280 3.448 4.967 1.00 60.21 H new ATOM 0 HB1 ALA A 15 24.445 5.045 6.661 1.00 24.52 H new ATOM 0 HB2 ALA A 15 23.288 4.835 5.325 1.00 24.52 H new ATOM 0 HB3 ALA A 15 22.997 4.035 6.888 1.00 24.52 H new ATOM 241 N PHE A 16 24.533 1.737 7.684 1.00 22.44 N ATOM 242 CA PHE A 16 25.115 1.060 8.838 1.00 65.15 C ATOM 243 C PHE A 16 26.315 0.213 8.423 1.00 43.43 C ATOM 244 O PHE A 16 27.354 0.224 9.082 1.00 32.42 O ATOM 245 CB PHE A 16 24.068 0.179 9.521 1.00 13.25 C ATOM 246 CG PHE A 16 23.529 0.767 10.794 1.00 1.14 C ATOM 247 CD1 PHE A 16 24.386 1.145 11.815 1.00 0.33 C ATOM 248 CD2 PHE A 16 22.166 0.941 10.970 1.00 33.22 C ATOM 249 CE1 PHE A 16 23.894 1.687 12.988 1.00 73.11 C ATOM 250 CE2 PHE A 16 21.668 1.482 12.140 1.00 13.32 C ATOM 251 CZ PHE A 16 22.533 1.855 13.151 1.00 74.42 C ATOM 0 H PHE A 16 23.529 1.593 7.572 1.00 22.44 H new ATOM 0 HA PHE A 16 25.454 1.821 9.541 1.00 65.15 H new ATOM 0 HB2 PHE A 16 23.242 0.008 8.831 1.00 13.25 H new ATOM 0 HB3 PHE A 16 24.509 -0.794 9.738 1.00 13.25 H new ATOM 0 HD1 PHE A 16 25.451 1.015 11.693 1.00 0.33 H new ATOM 0 HD2 PHE A 16 21.485 0.651 10.184 1.00 33.22 H new ATOM 0 HE1 PHE A 16 24.573 1.979 13.776 1.00 73.11 H new ATOM 0 HE2 PHE A 16 20.603 1.613 12.264 1.00 13.32 H new ATOM 0 HZ PHE A 16 22.146 2.277 14.067 1.00 74.42 H new ATOM 261 N GLY A 17 26.163 -0.520 7.324 1.00 44.11 N ATOM 262 CA GLY A 17 27.241 -1.363 6.840 1.00 51.33 C ATOM 263 C GLY A 17 28.508 -0.580 6.560 1.00 44.22 C ATOM 264 O GLY A 17 29.614 -1.087 6.749 1.00 14.30 O ATOM 0 H GLY A 17 25.313 -0.545 6.761 1.00 44.11 H new ATOM 0 HA2 GLY A 17 27.452 -2.137 7.578 1.00 51.33 H new ATOM 0 HA3 GLY A 17 26.921 -1.869 5.929 1.00 51.33 H new ATOM 268 N ALA A 18 28.349 0.659 6.106 1.00 13.22 N ATOM 269 CA ALA A 18 29.489 1.513 5.800 1.00 43.51 C ATOM 270 C ALA A 18 30.138 2.041 7.075 1.00 22.11 C ATOM 271 O ALA A 18 31.363 2.068 7.195 1.00 21.20 O ATOM 272 CB ALA A 18 29.059 2.668 4.908 1.00 41.53 C ATOM 0 H ALA A 18 27.441 1.093 5.942 1.00 13.22 H new ATOM 0 HA ALA A 18 30.228 0.913 5.269 1.00 43.51 H new ATOM 0 HB1 ALA A 18 29.921 3.298 4.687 1.00 41.53 H new ATOM 0 HB2 ALA A 18 28.649 2.276 3.977 1.00 41.53 H new ATOM 0 HB3 ALA A 18 28.299 3.259 5.419 1.00 41.53 H new ATOM 278 N VAL A 19 29.309 2.460 8.026 1.00 41.42 N ATOM 279 CA VAL A 19 29.803 2.987 9.293 1.00 75.13 C ATOM 280 C VAL A 19 30.762 2.007 9.959 1.00 41.24 C ATOM 281 O VAL A 19 31.654 2.408 10.706 1.00 51.14 O ATOM 282 CB VAL A 19 28.645 3.294 10.262 1.00 63.04 C ATOM 283 CG1 VAL A 19 29.184 3.717 11.620 1.00 72.50 C ATOM 284 CG2 VAL A 19 27.736 4.367 9.682 1.00 2.10 C ATOM 0 H VAL A 19 28.292 2.445 7.943 1.00 41.42 H new ATOM 0 HA VAL A 19 30.333 3.912 9.067 1.00 75.13 H new ATOM 0 HB VAL A 19 28.057 2.386 10.398 1.00 63.04 H new ATOM 0 HG11 VAL A 19 28.352 3.930 12.291 1.00 72.50 H new ATOM 0 HG12 VAL A 19 29.791 2.913 12.037 1.00 72.50 H new ATOM 0 HG13 VAL A 19 29.796 4.612 11.506 1.00 72.50 H new ATOM 0 HG21 VAL A 19 26.924 4.571 10.379 1.00 2.10 H new ATOM 0 HG22 VAL A 19 28.310 5.279 9.516 1.00 2.10 H new ATOM 0 HG23 VAL A 19 27.323 4.021 8.735 1.00 2.10 H new ATOM 294 N GLU A 20 30.572 0.721 9.682 1.00 63.21 N ATOM 295 CA GLU A 20 31.422 -0.317 10.255 1.00 13.42 C ATOM 296 C GLU A 20 32.781 -0.351 9.562 1.00 31.34 C ATOM 297 O GLU A 20 33.822 -0.408 10.217 1.00 11.01 O ATOM 298 CB GLU A 20 30.743 -1.683 10.141 1.00 65.35 C ATOM 299 CG GLU A 20 29.238 -1.634 10.337 1.00 33.03 C ATOM 300 CD GLU A 20 28.708 -2.840 11.088 1.00 74.32 C ATOM 301 OE1 GLU A 20 28.929 -2.919 12.315 1.00 73.25 O ATOM 302 OE2 GLU A 20 28.072 -3.705 10.449 1.00 24.02 O ATOM 0 H GLU A 20 29.838 0.373 9.065 1.00 63.21 H new ATOM 0 HA GLU A 20 31.577 -0.084 11.308 1.00 13.42 H new ATOM 0 HB2 GLU A 20 30.959 -2.106 9.160 1.00 65.35 H new ATOM 0 HB3 GLU A 20 31.175 -2.357 10.881 1.00 65.35 H new ATOM 0 HG2 GLU A 20 28.976 -0.727 10.882 1.00 33.03 H new ATOM 0 HG3 GLU A 20 28.750 -1.573 9.364 1.00 33.03 H new ATOM 309 N ARG A 21 32.762 -0.317 8.234 1.00 63.50 N ATOM 310 CA ARG A 21 33.992 -0.347 7.452 1.00 42.13 C ATOM 311 C ARG A 21 34.887 0.838 7.801 1.00 4.42 C ATOM 312 O ARG A 21 36.111 0.755 7.702 1.00 41.20 O ATOM 313 CB ARG A 21 33.671 -0.333 5.956 1.00 31.40 C ATOM 314 CG ARG A 21 33.760 -1.702 5.302 1.00 64.35 C ATOM 315 CD ARG A 21 32.386 -2.331 5.134 1.00 12.41 C ATOM 316 NE ARG A 21 31.704 -1.844 3.938 1.00 73.32 N ATOM 317 CZ ARG A 21 31.952 -2.299 2.714 1.00 12.35 C ATOM 318 NH1 ARG A 21 32.861 -3.246 2.527 1.00 13.50 N ATOM 319 NH2 ARG A 21 31.289 -1.806 1.676 1.00 65.15 N ATOM 0 H ARG A 21 31.909 -0.269 7.677 1.00 63.50 H new ATOM 0 HA ARG A 21 34.524 -1.267 7.694 1.00 42.13 H new ATOM 0 HB2 ARG A 21 32.666 0.065 5.812 1.00 31.40 H new ATOM 0 HB3 ARG A 21 34.358 0.347 5.452 1.00 31.40 H new ATOM 0 HG2 ARG A 21 34.241 -1.610 4.328 1.00 64.35 H new ATOM 0 HG3 ARG A 21 34.389 -2.355 5.907 1.00 64.35 H new ATOM 0 HD2 ARG A 21 32.488 -3.415 5.077 1.00 12.41 H new ATOM 0 HD3 ARG A 21 31.778 -2.114 6.012 1.00 12.41 H new ATOM 0 HE ARG A 21 30.999 -1.115 4.048 1.00 73.32 H new ATOM 0 HH11 ARG A 21 33.372 -3.627 3.323 1.00 13.50 H new ATOM 0 HH12 ARG A 21 33.049 -3.593 1.587 1.00 13.50 H new ATOM 0 HH21 ARG A 21 30.589 -1.078 1.817 1.00 65.15 H new ATOM 0 HH22 ARG A 21 31.479 -2.155 0.737 1.00 65.15 H new ATOM 333 N ALA A 22 34.268 1.941 8.210 1.00 31.20 N ATOM 334 CA ALA A 22 35.008 3.142 8.576 1.00 41.15 C ATOM 335 C ALA A 22 35.960 2.869 9.735 1.00 64.23 C ATOM 336 O ALA A 22 37.136 3.230 9.684 1.00 62.12 O ATOM 337 CB ALA A 22 34.047 4.266 8.933 1.00 32.14 C ATOM 0 H ALA A 22 33.255 2.027 8.296 1.00 31.20 H new ATOM 0 HA ALA A 22 35.604 3.448 7.716 1.00 41.15 H new ATOM 0 HB1 ALA A 22 34.614 5.157 9.204 1.00 32.14 H new ATOM 0 HB2 ALA A 22 33.411 4.487 8.076 1.00 32.14 H new ATOM 0 HB3 ALA A 22 33.426 3.960 9.775 1.00 32.14 H new ATOM 343 N VAL A 23 35.445 2.229 10.780 1.00 50.22 N ATOM 344 CA VAL A 23 36.250 1.907 11.952 1.00 11.00 C ATOM 345 C VAL A 23 37.087 0.655 11.717 1.00 72.42 C ATOM 346 O VAL A 23 38.162 0.495 12.295 1.00 5.55 O ATOM 347 CB VAL A 23 35.368 1.696 13.197 1.00 25.33 C ATOM 348 CG1 VAL A 23 36.195 1.837 14.467 1.00 54.13 C ATOM 349 CG2 VAL A 23 34.204 2.674 13.198 1.00 51.45 C ATOM 0 H VAL A 23 34.474 1.923 10.839 1.00 50.22 H new ATOM 0 HA VAL A 23 36.912 2.755 12.124 1.00 11.00 H new ATOM 0 HB VAL A 23 34.962 0.685 13.166 1.00 25.33 H new ATOM 0 HG11 VAL A 23 35.555 1.685 15.336 1.00 54.13 H new ATOM 0 HG12 VAL A 23 36.991 1.092 14.467 1.00 54.13 H new ATOM 0 HG13 VAL A 23 36.632 2.835 14.508 1.00 54.13 H new ATOM 0 HG21 VAL A 23 33.592 2.510 14.085 1.00 51.45 H new ATOM 0 HG22 VAL A 23 34.586 3.695 13.205 1.00 51.45 H new ATOM 0 HG23 VAL A 23 33.598 2.519 12.305 1.00 51.45 H new ATOM 359 N LEU A 24 36.587 -0.232 10.864 1.00 71.35 N ATOM 360 CA LEU A 24 37.289 -1.472 10.550 1.00 32.21 C ATOM 361 C LEU A 24 38.666 -1.184 9.961 1.00 70.40 C ATOM 362 O LEU A 24 39.598 -1.971 10.121 1.00 32.52 O ATOM 363 CB LEU A 24 36.468 -2.312 9.570 1.00 32.43 C ATOM 364 CG LEU A 24 36.412 -3.814 9.856 1.00 3.52 C ATOM 365 CD1 LEU A 24 34.970 -4.280 9.980 1.00 22.32 C ATOM 366 CD2 LEU A 24 37.135 -4.591 8.766 1.00 75.24 C ATOM 0 H LEU A 24 35.698 -0.116 10.377 1.00 71.35 H new ATOM 0 HA LEU A 24 37.420 -2.031 11.477 1.00 32.21 H new ATOM 0 HB2 LEU A 24 35.448 -1.927 9.558 1.00 32.43 H new ATOM 0 HB3 LEU A 24 36.875 -2.168 8.569 1.00 32.43 H new ATOM 0 HG LEU A 24 36.916 -4.004 10.804 1.00 3.52 H new ATOM 0 HD11 LEU A 24 34.950 -5.351 10.183 1.00 22.32 H new ATOM 0 HD12 LEU A 24 34.484 -3.746 10.797 1.00 22.32 H new ATOM 0 HD13 LEU A 24 34.441 -4.078 9.049 1.00 22.32 H new ATOM 0 HD21 LEU A 24 37.085 -5.658 8.985 1.00 75.24 H new ATOM 0 HD22 LEU A 24 36.660 -4.396 7.804 1.00 75.24 H new ATOM 0 HD23 LEU A 24 38.178 -4.277 8.726 1.00 75.24 H new ATOM 378 N GLY A 25 38.787 -0.049 9.280 1.00 43.03 N ATOM 379 CA GLY A 25 40.055 0.324 8.679 1.00 74.11 C ATOM 380 C GLY A 25 41.177 0.403 9.695 1.00 52.22 C ATOM 381 O GLY A 25 42.164 -0.325 9.598 1.00 13.02 O ATOM 0 H GLY A 25 38.030 0.619 9.133 1.00 43.03 H new ATOM 0 HA2 GLY A 25 40.316 -0.402 7.909 1.00 74.11 H new ATOM 0 HA3 GLY A 25 39.949 1.289 8.184 1.00 74.11 H new ATOM 385 N GLY A 26 41.027 1.292 10.672 1.00 12.12 N ATOM 386 CA GLY A 26 42.044 1.449 11.695 1.00 23.10 C ATOM 387 C GLY A 26 42.962 2.625 11.424 1.00 20.44 C ATOM 388 O GLY A 26 44.179 2.518 11.575 1.00 41.13 O ATOM 0 H GLY A 26 40.219 1.906 10.773 1.00 12.12 H new ATOM 0 HA2 GLY A 26 41.563 1.583 12.664 1.00 23.10 H new ATOM 0 HA3 GLY A 26 42.637 0.536 11.757 1.00 23.10 H new ATOM 392 N SER A 27 42.378 3.749 11.022 1.00 21.14 N ATOM 393 CA SER A 27 43.152 4.948 10.725 1.00 43.24 C ATOM 394 C SER A 27 42.233 6.121 10.396 1.00 31.41 C ATOM 395 O SER A 27 41.924 6.374 9.232 1.00 41.14 O ATOM 396 CB SER A 27 44.105 4.689 9.556 1.00 75.14 C ATOM 397 OG SER A 27 43.673 3.582 8.782 1.00 3.44 O ATOM 0 H SER A 27 41.371 3.854 10.895 1.00 21.14 H new ATOM 0 HA SER A 27 43.735 5.203 11.610 1.00 43.24 H new ATOM 0 HB2 SER A 27 44.163 5.577 8.926 1.00 75.14 H new ATOM 0 HB3 SER A 27 45.109 4.502 9.936 1.00 75.14 H new ATOM 0 HG SER A 27 44.297 3.438 8.041 1.00 3.44 H new ATOM 403 N ARG A 28 41.799 6.832 11.431 1.00 1.32 N ATOM 404 CA ARG A 28 40.914 7.977 11.254 1.00 1.20 C ATOM 405 C ARG A 28 41.716 9.250 11.000 1.00 2.33 C ATOM 406 O ARG A 28 41.158 10.346 10.940 1.00 20.01 O ATOM 407 CB ARG A 28 40.026 8.158 12.487 1.00 43.24 C ATOM 408 CG ARG A 28 40.763 8.724 13.690 1.00 53.01 C ATOM 409 CD ARG A 28 40.014 8.444 14.984 1.00 62.35 C ATOM 410 NE ARG A 28 39.055 9.498 15.300 1.00 12.23 N ATOM 411 CZ ARG A 28 39.406 10.714 15.705 1.00 71.21 C ATOM 412 NH1 ARG A 28 40.687 11.027 15.841 1.00 61.32 N ATOM 413 NH2 ARG A 28 38.474 11.620 15.974 1.00 23.41 N ATOM 0 H ARG A 28 42.046 6.636 12.401 1.00 1.32 H new ATOM 0 HA ARG A 28 40.283 7.786 10.386 1.00 1.20 H new ATOM 0 HB2 ARG A 28 39.198 8.820 12.234 1.00 43.24 H new ATOM 0 HB3 ARG A 28 39.593 7.195 12.757 1.00 43.24 H new ATOM 0 HG2 ARG A 28 41.761 8.289 13.744 1.00 53.01 H new ATOM 0 HG3 ARG A 28 40.890 9.800 13.567 1.00 53.01 H new ATOM 0 HD2 ARG A 28 39.491 7.491 14.901 1.00 62.35 H new ATOM 0 HD3 ARG A 28 40.728 8.346 15.802 1.00 62.35 H new ATOM 0 HE ARG A 28 38.061 9.290 15.205 1.00 12.23 H new ATOM 0 HH11 ARG A 28 41.406 10.334 15.635 1.00 61.32 H new ATOM 0 HH12 ARG A 28 40.954 11.961 16.152 1.00 61.32 H new ATOM 0 HH21 ARG A 28 37.487 11.383 15.870 1.00 23.41 H new ATOM 0 HH22 ARG A 28 38.744 12.553 16.285 1.00 23.41 H new ATOM 427 N ASP A 29 43.028 9.097 10.853 1.00 15.41 N ATOM 428 CA ASP A 29 43.907 10.234 10.605 1.00 12.24 C ATOM 429 C ASP A 29 45.358 9.781 10.478 1.00 51.21 C ATOM 430 O ASP A 29 46.028 10.083 9.490 1.00 25.23 O ATOM 431 CB ASP A 29 43.777 11.261 11.731 1.00 2.33 C ATOM 432 CG ASP A 29 43.115 12.545 11.271 1.00 75.32 C ATOM 433 OD1 ASP A 29 43.594 13.138 10.282 1.00 73.51 O ATOM 434 OD2 ASP A 29 42.117 12.957 11.900 1.00 62.22 O ATOM 0 H ASP A 29 43.506 8.197 10.901 1.00 15.41 H new ATOM 0 HA ASP A 29 43.606 10.697 9.665 1.00 12.24 H new ATOM 0 HB2 ASP A 29 43.198 10.829 12.547 1.00 2.33 H new ATOM 0 HB3 ASP A 29 44.767 11.488 12.128 1.00 2.33 H new ATOM 439 N TYR A 30 45.836 9.057 11.483 1.00 25.13 N ATOM 440 CA TYR A 30 47.209 8.565 11.485 1.00 2.34 C ATOM 441 C TYR A 30 47.427 7.563 12.615 1.00 3.41 C ATOM 442 O TYR A 30 48.479 7.550 13.254 1.00 54.43 O ATOM 443 CB TYR A 30 48.190 9.731 11.626 1.00 62.52 C ATOM 444 CG TYR A 30 49.390 9.625 10.712 1.00 3.11 C ATOM 445 CD1 TYR A 30 49.233 9.475 9.340 1.00 74.11 C ATOM 446 CD2 TYR A 30 50.682 9.677 11.221 1.00 21.33 C ATOM 447 CE1 TYR A 30 50.326 9.377 8.502 1.00 43.43 C ATOM 448 CE2 TYR A 30 51.782 9.582 10.390 1.00 33.54 C ATOM 449 CZ TYR A 30 51.599 9.431 9.032 1.00 53.55 C ATOM 450 OH TYR A 30 52.691 9.336 8.200 1.00 53.13 O ATOM 0 H TYR A 30 45.294 8.797 12.307 1.00 25.13 H new ATOM 0 HA TYR A 30 47.389 8.060 10.536 1.00 2.34 H new ATOM 0 HB2 TYR A 30 47.666 10.664 11.417 1.00 62.52 H new ATOM 0 HB3 TYR A 30 48.534 9.783 12.659 1.00 62.52 H new ATOM 0 HD1 TYR A 30 48.238 9.434 8.921 1.00 74.11 H new ATOM 0 HD2 TYR A 30 50.829 9.794 12.285 1.00 21.33 H new ATOM 0 HE1 TYR A 30 50.185 9.259 7.438 1.00 43.43 H new ATOM 0 HE2 TYR A 30 52.779 9.626 10.802 1.00 33.54 H new ATOM 0 HH TYR A 30 53.513 9.393 8.731 1.00 53.13 H new ATOM 460 N ASN A 31 46.425 6.724 12.855 1.00 53.51 N ATOM 461 CA ASN A 31 46.505 5.718 13.907 1.00 24.11 C ATOM 462 C ASN A 31 45.228 4.886 13.963 1.00 33.12 C ATOM 463 O ASN A 31 45.237 3.692 13.661 1.00 12.42 O ATOM 464 CB ASN A 31 46.753 6.385 15.262 1.00 71.23 C ATOM 465 CG ASN A 31 48.000 5.859 15.946 1.00 72.30 C ATOM 466 OD1 ASN A 31 47.956 4.849 16.649 1.00 4.22 O ATOM 467 ND2 ASN A 31 49.119 6.543 15.743 1.00 45.15 N ATOM 0 H ASN A 31 45.548 6.721 12.335 1.00 53.51 H new ATOM 0 HA ASN A 31 47.339 5.055 13.678 1.00 24.11 H new ATOM 0 HB2 ASN A 31 46.846 7.462 15.122 1.00 71.23 H new ATOM 0 HB3 ASN A 31 45.891 6.220 15.908 1.00 71.23 H new ATOM 0 HD21 ASN A 31 49.990 6.237 16.178 1.00 45.15 H new ATOM 0 HD22 ASN A 31 49.108 7.375 15.152 1.00 45.15 H new ATOM 474 N LYS A 32 44.129 5.524 14.351 1.00 1.53 N ATOM 475 CA LYS A 32 42.842 4.846 14.446 1.00 61.33 C ATOM 476 C LYS A 32 41.714 5.847 14.673 1.00 2.24 C ATOM 477 O LYS A 32 40.667 5.504 15.223 1.00 25.52 O ATOM 478 CB LYS A 32 42.865 3.820 15.582 1.00 41.54 C ATOM 479 CG LYS A 32 42.860 4.446 16.966 1.00 70.02 C ATOM 480 CD LYS A 32 43.824 3.737 17.902 1.00 62.33 C ATOM 481 CE LYS A 32 43.193 2.497 18.518 1.00 41.53 C ATOM 482 NZ LYS A 32 43.958 1.263 18.187 1.00 12.14 N ATOM 0 H LYS A 32 44.104 6.512 14.605 1.00 1.53 H new ATOM 0 HA LYS A 32 42.661 4.331 13.503 1.00 61.33 H new ATOM 0 HB2 LYS A 32 42.000 3.164 15.486 1.00 41.54 H new ATOM 0 HB3 LYS A 32 43.752 3.195 15.478 1.00 41.54 H new ATOM 0 HG2 LYS A 32 43.132 5.499 16.891 1.00 70.02 H new ATOM 0 HG3 LYS A 32 41.853 4.406 17.381 1.00 70.02 H new ATOM 0 HD2 LYS A 32 44.723 3.455 17.354 1.00 62.33 H new ATOM 0 HD3 LYS A 32 44.133 4.420 18.693 1.00 62.33 H new ATOM 0 HE2 LYS A 32 43.144 2.614 19.601 1.00 41.53 H new ATOM 0 HE3 LYS A 32 42.168 2.396 18.161 1.00 41.53 H new ATOM 0 HZ1 LYS A 32 43.496 0.440 18.625 1.00 12.14 H new ATOM 0 HZ2 LYS A 32 43.984 1.137 17.155 1.00 12.14 H new ATOM 0 HZ3 LYS A 32 44.929 1.349 18.550 1.00 12.14 H new TER 496 LYS A 32