USER MOD reduce.3.24.130724 H: found=0, std=0, add=250, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 243 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+ -159:sc= -0.0264 (180deg=-0.631) 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= -1.89! K(o=-1.9!,f=-0.78) 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= -0.0879 K(o=-0.088,f=-0.77) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -0.400 -5.549 5.206 1.00 11.00 N ATOM 2 CA ARG A 1 0.570 -4.902 6.075 1.00 3.05 C ATOM 3 C ARG A 1 0.322 -3.393 6.115 1.00 62.23 C ATOM 4 O ARG A 1 0.838 -2.652 5.281 1.00 11.32 O ATOM 5 CB ARG A 1 1.999 -5.163 5.595 1.00 63.51 C ATOM 6 CG ARG A 1 2.439 -6.589 5.932 1.00 15.45 C ATOM 7 CD ARG A 1 3.655 -6.584 6.861 1.00 74.13 C ATOM 8 NE ARG A 1 4.883 -6.873 6.088 1.00 4.54 N ATOM 9 CZ ARG A 1 6.025 -7.343 6.632 1.00 42.31 C ATOM 10 NH1 ARG A 1 6.106 -7.582 7.957 1.00 24.14 N ATOM 11 NH2 ARG A 1 7.063 -7.567 5.846 1.00 61.35 N ATOM 0 H1 ARG A 1 -0.464 -6.558 5.448 1.00 11.00 H new ATOM 0 H2 ARG A 1 -1.331 -5.103 5.332 1.00 11.00 H new ATOM 0 H3 ARG A 1 -0.099 -5.450 4.215 1.00 11.00 H new ATOM 0 HA ARG A 1 0.452 -5.321 7.074 1.00 3.05 H new ATOM 0 HB2 ARG A 1 2.059 -5.005 4.518 1.00 63.51 H new ATOM 0 HB3 ARG A 1 2.679 -4.449 6.060 1.00 63.51 H new ATOM 0 HG2 ARG A 1 1.617 -7.124 6.407 1.00 15.45 H new ATOM 0 HG3 ARG A 1 2.681 -7.125 5.014 1.00 15.45 H new ATOM 0 HD2 ARG A 1 3.744 -5.615 7.352 1.00 74.13 H new ATOM 0 HD3 ARG A 1 3.526 -7.329 7.646 1.00 74.13 H new ATOM 0 HE ARG A 1 4.865 -6.707 5.082 1.00 4.54 H new ATOM 0 HH11 ARG A 1 5.300 -7.408 8.557 1.00 24.14 H new ATOM 0 HH12 ARG A 1 6.973 -7.937 8.359 1.00 24.14 H new ATOM 0 HH21 ARG A 1 6.993 -7.385 4.845 1.00 61.35 H new ATOM 0 HH22 ARG A 1 7.934 -7.922 6.240 1.00 61.35 H new ATOM 24 N ARG A 2 -0.470 -2.982 7.096 1.00 41.43 N ATOM 25 CA ARG A 2 -0.793 -1.575 7.257 1.00 63.22 C ATOM 26 C ARG A 2 -1.132 -0.949 5.903 1.00 1.13 C ATOM 27 O ARG A 2 -0.622 0.117 5.562 1.00 64.44 O ATOM 28 CB ARG A 2 0.374 -0.810 7.886 1.00 43.10 C ATOM 29 CG ARG A 2 0.316 -0.882 9.413 1.00 31.32 C ATOM 30 CD ARG A 2 0.388 0.516 10.031 1.00 40.13 C ATOM 31 NE ARG A 2 1.800 0.943 10.154 1.00 73.30 N ATOM 32 CZ ARG A 2 2.190 2.129 10.670 1.00 61.02 C ATOM 33 NH1 ARG A 2 1.276 3.016 11.114 1.00 71.34 N ATOM 34 NH2 ARG A 2 3.479 2.406 10.732 1.00 73.11 N ATOM 0 H ARG A 2 -0.897 -3.599 7.787 1.00 41.43 H new ATOM 0 HA ARG A 2 -1.656 -1.508 7.919 1.00 63.22 H new ATOM 0 HB2 ARG A 2 1.318 -1.226 7.534 1.00 43.10 H new ATOM 0 HB3 ARG A 2 0.346 0.232 7.566 1.00 43.10 H new ATOM 0 HG2 ARG A 2 -0.606 -1.373 9.723 1.00 31.32 H new ATOM 0 HG3 ARG A 2 1.141 -1.490 9.784 1.00 31.32 H new ATOM 0 HD2 ARG A 2 -0.162 1.225 9.412 1.00 40.13 H new ATOM 0 HD3 ARG A 2 -0.087 0.514 11.012 1.00 40.13 H new ATOM 0 HE ARG A 2 2.524 0.302 9.829 1.00 73.30 H new ATOM 0 HH11 ARG A 2 0.282 2.793 11.062 1.00 71.34 H new ATOM 0 HH12 ARG A 2 1.579 3.909 11.502 1.00 71.34 H new ATOM 0 HH21 ARG A 2 4.163 1.729 10.393 1.00 73.11 H new ATOM 0 HH22 ARG A 2 3.791 3.297 11.119 1.00 73.11 H new ATOM 47 N SER A 3 -1.991 -1.640 5.166 1.00 44.33 N ATOM 48 CA SER A 3 -2.404 -1.166 3.856 1.00 53.52 C ATOM 49 C SER A 3 -3.930 -1.189 3.749 1.00 64.14 C ATOM 50 O SER A 3 -4.483 -0.985 2.669 1.00 44.14 O ATOM 51 CB SER A 3 -1.780 -2.010 2.744 1.00 21.51 C ATOM 52 OG SER A 3 -0.814 -1.277 1.995 1.00 64.01 O ATOM 0 H SER A 3 -2.412 -2.524 5.452 1.00 44.33 H new ATOM 0 HA SER A 3 -2.054 -0.141 3.736 1.00 53.52 H new ATOM 0 HB2 SER A 3 -1.309 -2.891 3.179 1.00 21.51 H new ATOM 0 HB3 SER A 3 -2.564 -2.365 2.075 1.00 21.51 H new ATOM 0 HG SER A 3 -0.438 -1.851 1.296 1.00 64.01 H new ATOM 58 N ARG A 4 -4.567 -1.440 4.884 1.00 13.22 N ATOM 59 CA ARG A 4 -6.019 -1.492 4.930 1.00 4.11 C ATOM 60 C ARG A 4 -6.599 -0.078 5.000 1.00 41.40 C ATOM 61 O ARG A 4 -7.782 0.125 4.733 1.00 54.52 O ATOM 62 CB ARG A 4 -6.501 -2.294 6.140 1.00 61.45 C ATOM 63 CG ARG A 4 -6.286 -3.794 5.926 1.00 71.32 C ATOM 64 CD ARG A 4 -5.828 -4.473 7.218 1.00 31.44 C ATOM 65 NE ARG A 4 -4.498 -5.091 7.022 1.00 64.34 N ATOM 66 CZ ARG A 4 -3.896 -5.893 7.925 1.00 31.53 C ATOM 67 NH1 ARG A 4 -4.500 -6.182 9.097 1.00 12.51 N ATOM 68 NH2 ARG A 4 -2.706 -6.391 7.645 1.00 73.10 N ATOM 0 H ARG A 4 -4.105 -1.609 5.777 1.00 13.22 H new ATOM 0 HA ARG A 4 -6.363 -1.984 4.020 1.00 4.11 H new ATOM 0 HB2 ARG A 4 -5.965 -1.970 7.032 1.00 61.45 H new ATOM 0 HB3 ARG A 4 -7.559 -2.096 6.314 1.00 61.45 H new ATOM 0 HG2 ARG A 4 -7.212 -4.252 5.579 1.00 71.32 H new ATOM 0 HG3 ARG A 4 -5.542 -3.950 5.145 1.00 71.32 H new ATOM 0 HD2 ARG A 4 -5.783 -3.743 8.026 1.00 31.44 H new ATOM 0 HD3 ARG A 4 -6.551 -5.233 7.515 1.00 31.44 H new ATOM 0 HE ARG A 4 -4.005 -4.899 6.150 1.00 64.34 H new ATOM 0 HH11 ARG A 4 -5.419 -5.793 9.306 1.00 12.51 H new ATOM 0 HH12 ARG A 4 -4.037 -6.789 9.773 1.00 12.51 H new ATOM 0 HH21 ARG A 4 -2.256 -6.168 6.757 1.00 73.10 H new ATOM 0 HH22 ARG A 4 -2.237 -6.999 8.316 1.00 73.10 H new ATOM 81 N LYS A 5 -5.739 0.864 5.359 1.00 31.13 N ATOM 82 CA LYS A 5 -6.151 2.252 5.467 1.00 25.30 C ATOM 83 C LYS A 5 -6.047 2.919 4.094 1.00 52.43 C ATOM 84 O LYS A 5 -6.604 3.993 3.878 1.00 44.23 O ATOM 85 CB LYS A 5 -5.351 2.966 6.559 1.00 65.21 C ATOM 86 CG LYS A 5 -5.903 2.636 7.947 1.00 51.12 C ATOM 87 CD LYS A 5 -6.737 3.795 8.495 1.00 42.22 C ATOM 88 CE LYS A 5 -7.353 3.437 9.849 1.00 72.30 C ATOM 89 NZ LYS A 5 -8.693 4.048 9.988 1.00 50.31 N ATOM 0 H LYS A 5 -4.758 0.692 5.579 1.00 31.13 H new ATOM 0 HA LYS A 5 -7.195 2.316 5.775 1.00 25.30 H new ATOM 0 HB2 LYS A 5 -4.304 2.670 6.500 1.00 65.21 H new ATOM 0 HB3 LYS A 5 -5.387 4.043 6.396 1.00 65.21 H new ATOM 0 HG2 LYS A 5 -6.515 1.736 7.894 1.00 51.12 H new ATOM 0 HG3 LYS A 5 -5.080 2.422 8.628 1.00 51.12 H new ATOM 0 HD2 LYS A 5 -6.110 4.681 8.600 1.00 42.22 H new ATOM 0 HD3 LYS A 5 -7.527 4.045 7.787 1.00 42.22 H new ATOM 0 HE2 LYS A 5 -7.429 2.354 9.945 1.00 72.30 H new ATOM 0 HE3 LYS A 5 -6.704 3.784 10.653 1.00 72.30 H new ATOM 0 HZ1 LYS A 5 -9.096 3.795 10.913 1.00 50.31 H new ATOM 0 HZ2 LYS A 5 -8.612 5.082 9.918 1.00 50.31 H new ATOM 0 HZ3 LYS A 5 -9.315 3.697 9.232 1.00 50.31 H new ATOM 102 N ASN A 6 -5.330 2.253 3.201 1.00 23.22 N ATOM 103 CA ASN A 6 -5.145 2.766 1.854 1.00 41.53 C ATOM 104 C ASN A 6 -5.378 1.640 0.847 1.00 3.14 C ATOM 105 O ASN A 6 -4.799 1.643 -0.238 1.00 51.33 O ATOM 106 CB ASN A 6 -3.723 3.293 1.656 1.00 43.31 C ATOM 107 CG ASN A 6 -3.144 3.818 2.971 1.00 34.01 C ATOM 108 OD1 ASN A 6 -2.943 5.006 3.160 1.00 44.12 O ATOM 109 ND2 ASN A 6 -2.887 2.870 3.867 1.00 51.31 N ATOM 0 H ASN A 6 -4.870 1.361 3.384 1.00 23.22 H new ATOM 0 HA ASN A 6 -5.855 3.579 1.703 1.00 41.53 H new ATOM 0 HB2 ASN A 6 -3.088 2.497 1.267 1.00 43.31 H new ATOM 0 HB3 ASN A 6 -3.727 4.090 0.913 1.00 43.31 H new ATOM 0 HD21 ASN A 6 -2.498 3.120 4.776 1.00 51.31 H new ATOM 0 HD22 ASN A 6 -3.079 1.893 3.645 1.00 51.31 H new ATOM 116 N GLY A 7 -6.227 0.702 1.241 1.00 4.03 N ATOM 117 CA GLY A 7 -6.543 -0.429 0.385 1.00 10.12 C ATOM 118 C GLY A 7 -7.846 -0.191 -0.379 1.00 55.24 C ATOM 119 O GLY A 7 -7.995 0.824 -1.057 1.00 35.53 O ATOM 0 H GLY A 7 -6.706 0.702 2.142 1.00 4.03 H new ATOM 0 HA2 GLY A 7 -5.729 -0.594 -0.320 1.00 10.12 H new ATOM 0 HA3 GLY A 7 -6.631 -1.333 0.988 1.00 10.12 H new ATOM 123 N ILE A 8 -8.757 -1.144 -0.244 1.00 13.44 N ATOM 124 CA ILE A 8 -10.044 -1.049 -0.913 1.00 34.31 C ATOM 125 C ILE A 8 -11.153 -0.935 0.135 1.00 71.33 C ATOM 126 O ILE A 8 -12.143 -0.238 -0.078 1.00 42.31 O ATOM 127 CB ILE A 8 -10.230 -2.220 -1.881 1.00 64.54 C ATOM 128 CG1 ILE A 8 -9.508 -1.957 -3.204 1.00 4.34 C ATOM 129 CG2 ILE A 8 -11.714 -2.529 -2.089 1.00 1.41 C ATOM 130 CD1 ILE A 8 -8.281 -2.859 -3.349 1.00 60.33 C ATOM 0 H ILE A 8 -8.630 -1.985 0.318 1.00 13.44 H new ATOM 0 HA ILE A 8 -10.091 -0.148 -1.524 1.00 34.31 H new ATOM 0 HB ILE A 8 -9.776 -3.106 -1.437 1.00 64.54 H new ATOM 0 HG12 ILE A 8 -10.191 -2.130 -4.036 1.00 4.34 H new ATOM 0 HG13 ILE A 8 -9.203 -0.912 -3.254 1.00 4.34 H new ATOM 0 HG21 ILE A 8 -11.818 -3.365 -2.781 1.00 1.41 H new ATOM 0 HG22 ILE A 8 -12.169 -2.790 -1.133 1.00 1.41 H new ATOM 0 HG23 ILE A 8 -12.214 -1.652 -2.501 1.00 1.41 H new ATOM 0 HD11 ILE A 8 -7.787 -2.651 -4.298 1.00 60.33 H new ATOM 0 HD12 ILE A 8 -7.589 -2.666 -2.529 1.00 60.33 H new ATOM 0 HD13 ILE A 8 -8.592 -3.903 -3.323 1.00 60.33 H new ATOM 142 N GLY A 9 -10.948 -1.631 1.244 1.00 23.40 N ATOM 143 CA GLY A 9 -11.918 -1.617 2.325 1.00 64.01 C ATOM 144 C GLY A 9 -12.082 -0.207 2.897 1.00 23.31 C ATOM 145 O GLY A 9 -13.172 0.172 3.321 1.00 23.42 O ATOM 0 H GLY A 9 -10.125 -2.208 1.417 1.00 23.40 H new ATOM 0 HA2 GLY A 9 -12.879 -1.979 1.960 1.00 64.01 H new ATOM 0 HA3 GLY A 9 -11.599 -2.298 3.114 1.00 64.01 H new ATOM 149 N TYR A 10 -10.982 0.532 2.888 1.00 32.14 N ATOM 150 CA TYR A 10 -10.990 1.891 3.400 1.00 31.33 C ATOM 151 C TYR A 10 -11.804 2.815 2.492 1.00 62.51 C ATOM 152 O TYR A 10 -12.428 3.764 2.963 1.00 4.42 O ATOM 153 CB TYR A 10 -9.530 2.351 3.398 1.00 75.02 C ATOM 154 CG TYR A 10 -9.163 3.251 2.217 1.00 35.32 C ATOM 155 CD1 TYR A 10 -9.442 4.602 2.266 1.00 11.53 C ATOM 156 CD2 TYR A 10 -8.552 2.713 1.103 1.00 52.11 C ATOM 157 CE1 TYR A 10 -9.096 5.449 1.154 1.00 34.52 C ATOM 158 CE2 TYR A 10 -8.206 3.560 -0.008 1.00 55.12 C ATOM 159 CZ TYR A 10 -8.495 4.887 0.072 1.00 42.22 C ATOM 160 OH TYR A 10 -8.168 5.686 -0.978 1.00 65.41 O ATOM 0 H TYR A 10 -10.080 0.215 2.534 1.00 32.14 H new ATOM 0 HA TYR A 10 -11.438 1.924 4.393 1.00 31.33 H new ATOM 0 HB2 TYR A 10 -9.327 2.886 4.326 1.00 75.02 H new ATOM 0 HB3 TYR A 10 -8.883 1.474 3.388 1.00 75.02 H new ATOM 0 HD1 TYR A 10 -9.920 5.024 3.138 1.00 11.53 H new ATOM 0 HD2 TYR A 10 -8.333 1.656 1.065 1.00 52.11 H new ATOM 0 HE1 TYR A 10 -9.309 6.507 1.179 1.00 34.52 H new ATOM 0 HE2 TYR A 10 -7.728 3.151 -0.886 1.00 55.12 H new ATOM 0 HH TYR A 10 -7.744 5.148 -1.679 1.00 65.41 H new ATOM 170 N ALA A 11 -11.771 2.504 1.204 1.00 62.43 N ATOM 171 CA ALA A 11 -12.498 3.295 0.225 1.00 51.34 C ATOM 172 C ALA A 11 -13.985 3.302 0.585 1.00 31.44 C ATOM 173 O ALA A 11 -14.573 4.364 0.786 1.00 51.04 O ATOM 174 CB ALA A 11 -12.241 2.735 -1.175 1.00 34.10 C ATOM 0 H ALA A 11 -11.253 1.716 0.816 1.00 62.43 H new ATOM 0 HA ALA A 11 -12.151 4.328 0.232 1.00 51.34 H new ATOM 0 HB1 ALA A 11 -12.786 3.328 -1.910 1.00 34.10 H new ATOM 0 HB2 ALA A 11 -11.174 2.778 -1.394 1.00 34.10 H new ATOM 0 HB3 ALA A 11 -12.580 1.700 -1.221 1.00 34.10 H new ATOM 180 N ILE A 12 -14.550 2.106 0.656 1.00 10.41 N ATOM 181 CA ILE A 12 -15.958 1.962 0.987 1.00 0.11 C ATOM 182 C ILE A 12 -16.188 2.426 2.427 1.00 73.14 C ATOM 183 O ILE A 12 -17.248 2.957 2.749 1.00 4.51 O ATOM 184 CB ILE A 12 -16.427 0.530 0.720 1.00 54.43 C ATOM 185 CG1 ILE A 12 -17.852 0.314 1.236 1.00 15.21 C ATOM 186 CG2 ILE A 12 -15.446 -0.487 1.306 1.00 35.32 C ATOM 187 CD1 ILE A 12 -17.869 0.184 2.760 1.00 12.32 C ATOM 0 H ILE A 12 -14.059 1.228 0.490 1.00 10.41 H new ATOM 0 HA ILE A 12 -16.568 2.598 0.345 1.00 0.11 H new ATOM 0 HB ILE A 12 -16.447 0.373 -0.359 1.00 54.43 H new ATOM 0 HG12 ILE A 12 -18.483 1.149 0.932 1.00 15.21 H new ATOM 0 HG13 ILE A 12 -18.273 -0.585 0.786 1.00 15.21 H new ATOM 0 HG21 ILE A 12 -15.803 -1.496 1.102 1.00 35.32 H new ATOM 0 HG22 ILE A 12 -14.465 -0.350 0.851 1.00 35.32 H new ATOM 0 HG23 ILE A 12 -15.370 -0.340 2.383 1.00 35.32 H new ATOM 0 HD11 ILE A 12 -18.893 0.031 3.101 1.00 12.32 H new ATOM 0 HD12 ILE A 12 -17.256 -0.666 3.059 1.00 12.32 H new ATOM 0 HD13 ILE A 12 -17.470 1.094 3.207 1.00 12.32 H new ATOM 199 N GLY A 13 -15.176 2.206 3.255 1.00 42.02 N ATOM 200 CA GLY A 13 -15.254 2.595 4.653 1.00 33.53 C ATOM 201 C GLY A 13 -15.231 4.117 4.800 1.00 10.52 C ATOM 202 O GLY A 13 -15.779 4.661 5.758 1.00 23.01 O ATOM 0 H GLY A 13 -14.298 1.763 2.984 1.00 42.02 H new ATOM 0 HA2 GLY A 13 -16.168 2.197 5.095 1.00 33.53 H new ATOM 0 HA3 GLY A 13 -14.419 2.160 5.202 1.00 33.53 H new ATOM 206 N TYR A 14 -14.590 4.764 3.837 1.00 14.02 N ATOM 207 CA TYR A 14 -14.487 6.213 3.847 1.00 70.43 C ATOM 208 C TYR A 14 -15.814 6.860 3.445 1.00 14.24 C ATOM 209 O TYR A 14 -16.272 7.800 4.093 1.00 60.31 O ATOM 210 CB TYR A 14 -13.424 6.568 2.806 1.00 14.31 C ATOM 211 CG TYR A 14 -13.549 7.988 2.249 1.00 4.42 C ATOM 212 CD1 TYR A 14 -13.130 9.065 3.003 1.00 53.34 C ATOM 213 CD2 TYR A 14 -14.081 8.190 0.991 1.00 41.55 C ATOM 214 CE1 TYR A 14 -13.248 10.400 2.478 1.00 41.30 C ATOM 215 CE2 TYR A 14 -14.199 9.526 0.467 1.00 55.51 C ATOM 216 CZ TYR A 14 -13.776 10.565 1.236 1.00 42.45 C ATOM 217 OH TYR A 14 -13.887 11.827 0.740 1.00 60.40 O ATOM 0 H TYR A 14 -14.136 4.310 3.044 1.00 14.02 H new ATOM 0 HA TYR A 14 -14.232 6.572 4.844 1.00 70.43 H new ATOM 0 HB2 TYR A 14 -12.437 6.450 3.254 1.00 14.31 H new ATOM 0 HB3 TYR A 14 -13.486 5.858 1.981 1.00 14.31 H new ATOM 0 HD1 TYR A 14 -12.714 8.906 3.987 1.00 53.34 H new ATOM 0 HD2 TYR A 14 -14.408 7.347 0.401 1.00 41.55 H new ATOM 0 HE1 TYR A 14 -12.924 11.252 3.058 1.00 41.30 H new ATOM 0 HE2 TYR A 14 -14.614 9.699 -0.515 1.00 55.51 H new ATOM 0 HH TYR A 14 -14.280 11.793 -0.157 1.00 60.40 H new ATOM 227 N ALA A 15 -16.394 6.330 2.380 1.00 33.33 N ATOM 228 CA ALA A 15 -17.660 6.843 1.883 1.00 61.23 C ATOM 229 C ALA A 15 -18.777 6.463 2.856 1.00 51.23 C ATOM 230 O ALA A 15 -19.556 7.317 3.278 1.00 13.42 O ATOM 231 CB ALA A 15 -17.910 6.308 0.471 1.00 42.44 C ATOM 0 H ALA A 15 -16.011 5.550 1.846 1.00 33.33 H new ATOM 0 HA ALA A 15 -17.634 7.931 1.819 1.00 61.23 H new ATOM 0 HB1 ALA A 15 -18.859 6.693 0.099 1.00 42.44 H new ATOM 0 HB2 ALA A 15 -17.104 6.631 -0.188 1.00 42.44 H new ATOM 0 HB3 ALA A 15 -17.945 5.219 0.495 1.00 42.44 H new ATOM 237 N PHE A 16 -18.820 5.180 3.186 1.00 72.32 N ATOM 238 CA PHE A 16 -19.829 4.677 4.103 1.00 10.04 C ATOM 239 C PHE A 16 -19.587 5.192 5.523 1.00 61.43 C ATOM 240 O PHE A 16 -20.473 5.790 6.129 1.00 11.24 O ATOM 241 CB PHE A 16 -19.714 3.151 4.100 1.00 75.50 C ATOM 242 CG PHE A 16 -21.005 2.429 4.492 1.00 65.01 C ATOM 243 CD1 PHE A 16 -21.931 3.061 5.262 1.00 14.42 C ATOM 244 CD2 PHE A 16 -21.225 1.154 4.071 1.00 2.10 C ATOM 245 CE1 PHE A 16 -23.128 2.391 5.625 1.00 32.25 C ATOM 246 CE2 PHE A 16 -22.423 0.485 4.435 1.00 4.54 C ATOM 247 CZ PHE A 16 -23.349 1.116 5.205 1.00 75.03 C ATOM 0 H PHE A 16 -18.173 4.474 2.835 1.00 72.32 H new ATOM 0 HA PHE A 16 -20.817 5.012 3.788 1.00 10.04 H new ATOM 0 HB2 PHE A 16 -19.413 2.821 3.106 1.00 75.50 H new ATOM 0 HB3 PHE A 16 -18.921 2.855 4.787 1.00 75.50 H new ATOM 0 HD1 PHE A 16 -21.755 4.073 5.597 1.00 14.42 H new ATOM 0 HD2 PHE A 16 -20.489 0.652 3.461 1.00 2.10 H new ATOM 0 HE1 PHE A 16 -23.864 2.893 6.235 1.00 32.25 H new ATOM 0 HE2 PHE A 16 -22.599 -0.526 4.100 1.00 4.54 H new ATOM 0 HZ PHE A 16 -24.259 0.606 5.483 1.00 75.03 H new ATOM 257 N GLY A 17 -18.381 4.941 6.011 1.00 31.25 N ATOM 258 CA GLY A 17 -18.010 5.373 7.348 1.00 1.51 C ATOM 259 C GLY A 17 -18.168 6.887 7.499 1.00 71.55 C ATOM 260 O GLY A 17 -18.256 7.398 8.615 1.00 12.31 O ATOM 0 H GLY A 17 -17.648 4.444 5.505 1.00 31.25 H new ATOM 0 HA2 GLY A 17 -18.632 4.864 8.084 1.00 1.51 H new ATOM 0 HA3 GLY A 17 -16.978 5.089 7.552 1.00 1.51 H new ATOM 264 N ALA A 18 -18.199 7.564 6.360 1.00 10.12 N ATOM 265 CA ALA A 18 -18.344 9.010 6.352 1.00 31.33 C ATOM 266 C ALA A 18 -19.770 9.376 6.770 1.00 53.22 C ATOM 267 O ALA A 18 -19.966 10.199 7.663 1.00 31.25 O ATOM 268 CB ALA A 18 -17.986 9.550 4.966 1.00 62.04 C ATOM 0 H ALA A 18 -18.126 7.138 5.436 1.00 10.12 H new ATOM 0 HA ALA A 18 -17.662 9.469 7.067 1.00 31.33 H new ATOM 0 HB1 ALA A 18 -18.094 10.635 4.959 1.00 62.04 H new ATOM 0 HB2 ALA A 18 -16.955 9.287 4.728 1.00 62.04 H new ATOM 0 HB3 ALA A 18 -18.653 9.114 4.222 1.00 62.04 H new ATOM 274 N VAL A 19 -20.728 8.747 6.106 1.00 75.24 N ATOM 275 CA VAL A 19 -22.129 8.998 6.397 1.00 21.44 C ATOM 276 C VAL A 19 -22.446 8.510 7.813 1.00 20.13 C ATOM 277 O VAL A 19 -23.255 9.115 8.515 1.00 40.13 O ATOM 278 CB VAL A 19 -23.011 8.346 5.330 1.00 35.54 C ATOM 279 CG1 VAL A 19 -22.813 9.019 3.970 1.00 33.10 C ATOM 280 CG2 VAL A 19 -22.743 6.841 5.242 1.00 4.32 C ATOM 0 H VAL A 19 -20.562 8.064 5.367 1.00 75.24 H new ATOM 0 HA VAL A 19 -22.340 10.067 6.365 1.00 21.44 H new ATOM 0 HB VAL A 19 -24.051 8.484 5.624 1.00 35.54 H new ATOM 0 HG11 VAL A 19 -23.451 8.537 3.229 1.00 33.10 H new ATOM 0 HG12 VAL A 19 -23.076 10.074 4.044 1.00 33.10 H new ATOM 0 HG13 VAL A 19 -21.770 8.926 3.666 1.00 33.10 H new ATOM 0 HG21 VAL A 19 -23.383 6.402 4.476 1.00 4.32 H new ATOM 0 HG22 VAL A 19 -21.698 6.672 4.983 1.00 4.32 H new ATOM 0 HG23 VAL A 19 -22.958 6.376 6.204 1.00 4.32 H new ATOM 290 N GLU A 20 -21.790 7.423 8.190 1.00 53.44 N ATOM 291 CA GLU A 20 -21.991 6.847 9.510 1.00 24.40 C ATOM 292 C GLU A 20 -21.373 7.748 10.581 1.00 34.13 C ATOM 293 O GLU A 20 -21.878 7.823 11.700 1.00 2.22 O ATOM 294 CB GLU A 20 -21.417 5.432 9.584 1.00 23.33 C ATOM 295 CG GLU A 20 -22.113 4.504 8.586 1.00 70.53 C ATOM 296 CD GLU A 20 -23.453 4.011 9.139 1.00 11.13 C ATOM 297 OE1 GLU A 20 -24.508 4.555 8.782 1.00 71.23 O ATOM 298 OE2 GLU A 20 -23.371 3.025 9.967 1.00 34.11 O ATOM 0 H GLU A 20 -21.119 6.925 7.605 1.00 53.44 H new ATOM 0 HA GLU A 20 -23.063 6.778 9.696 1.00 24.40 H new ATOM 0 HB2 GLU A 20 -20.347 5.459 9.376 1.00 23.33 H new ATOM 0 HB3 GLU A 20 -21.536 5.040 10.594 1.00 23.33 H new ATOM 0 HG2 GLU A 20 -22.275 5.031 7.646 1.00 70.53 H new ATOM 0 HG3 GLU A 20 -21.470 3.652 8.367 1.00 70.53 H new ATOM 306 N ARG A 21 -20.289 8.407 10.201 1.00 31.12 N ATOM 307 CA ARG A 21 -19.595 9.298 11.115 1.00 13.02 C ATOM 308 C ARG A 21 -20.568 10.331 11.688 1.00 41.42 C ATOM 309 O ARG A 21 -20.514 10.648 12.875 1.00 24.24 O ATOM 310 CB ARG A 21 -18.447 10.024 10.412 1.00 43.11 C ATOM 311 CG ARG A 21 -17.093 9.460 10.847 1.00 43.42 C ATOM 312 CD ARG A 21 -15.947 10.155 10.110 1.00 4.14 C ATOM 313 NE ARG A 21 -15.789 11.539 10.609 1.00 25.42 N ATOM 314 CZ ARG A 21 -15.263 11.855 11.811 1.00 62.14 C ATOM 315 NH1 ARG A 21 -14.839 10.886 12.649 1.00 72.23 N ATOM 316 NH2 ARG A 21 -15.170 13.126 12.155 1.00 31.42 N ATOM 0 H ARG A 21 -19.874 8.342 9.272 1.00 31.12 H new ATOM 0 HA ARG A 21 -19.185 8.692 11.923 1.00 13.02 H new ATOM 0 HB2 ARG A 21 -18.556 9.925 9.332 1.00 43.11 H new ATOM 0 HB3 ARG A 21 -18.492 11.089 10.640 1.00 43.11 H new ATOM 0 HG2 ARG A 21 -16.970 9.589 11.922 1.00 43.42 H new ATOM 0 HG3 ARG A 21 -17.061 8.389 10.649 1.00 43.42 H new ATOM 0 HD2 ARG A 21 -15.021 9.599 10.255 1.00 4.14 H new ATOM 0 HD3 ARG A 21 -16.147 10.167 9.039 1.00 4.14 H new ATOM 0 HE ARG A 21 -16.097 12.302 10.007 1.00 25.42 H new ATOM 0 HH11 ARG A 21 -14.915 9.906 12.376 1.00 72.23 H new ATOM 0 HH12 ARG A 21 -14.443 11.133 13.556 1.00 72.23 H new ATOM 0 HH21 ARG A 21 -15.493 13.852 11.516 1.00 31.42 H new ATOM 0 HH22 ARG A 21 -14.775 13.382 13.060 1.00 31.42 H new ATOM 329 N ALA A 22 -21.434 10.829 10.818 1.00 25.01 N ATOM 330 CA ALA A 22 -22.418 11.818 11.222 1.00 13.32 C ATOM 331 C ALA A 22 -23.350 11.207 12.268 1.00 3.22 C ATOM 332 O ALA A 22 -23.666 11.843 13.273 1.00 34.04 O ATOM 333 CB ALA A 22 -23.172 12.322 9.991 1.00 13.24 C ATOM 0 H ALA A 22 -21.474 10.565 9.833 1.00 25.01 H new ATOM 0 HA ALA A 22 -21.930 12.679 11.679 1.00 13.32 H new ATOM 0 HB1 ALA A 22 -23.910 13.064 10.295 1.00 13.24 H new ATOM 0 HB2 ALA A 22 -22.468 12.775 9.293 1.00 13.24 H new ATOM 0 HB3 ALA A 22 -23.676 11.486 9.506 1.00 13.24 H new ATOM 339 N VAL A 23 -23.768 9.978 11.997 1.00 25.41 N ATOM 340 CA VAL A 23 -24.659 9.273 12.902 1.00 13.32 C ATOM 341 C VAL A 23 -24.029 9.223 14.295 1.00 62.22 C ATOM 342 O VAL A 23 -24.737 9.170 15.300 1.00 41.33 O ATOM 343 CB VAL A 23 -24.983 7.887 12.342 1.00 61.24 C ATOM 344 CG1 VAL A 23 -25.840 7.085 13.324 1.00 13.45 C ATOM 345 CG2 VAL A 23 -25.668 7.993 10.978 1.00 40.44 C ATOM 0 H VAL A 23 -23.505 9.453 11.163 1.00 25.41 H new ATOM 0 HA VAL A 23 -25.608 9.802 12.994 1.00 13.32 H new ATOM 0 HB VAL A 23 -24.042 7.354 12.205 1.00 61.24 H new ATOM 0 HG11 VAL A 23 -26.056 6.104 12.901 1.00 13.45 H new ATOM 0 HG12 VAL A 23 -25.301 6.965 14.263 1.00 13.45 H new ATOM 0 HG13 VAL A 23 -26.775 7.615 13.508 1.00 13.45 H new ATOM 0 HG21 VAL A 23 -25.887 6.994 10.602 1.00 40.44 H new ATOM 0 HG22 VAL A 23 -26.597 8.554 11.080 1.00 40.44 H new ATOM 0 HG23 VAL A 23 -25.008 8.507 10.279 1.00 40.44 H new ATOM 355 N LEU A 24 -22.704 9.240 14.311 1.00 12.00 N ATOM 356 CA LEU A 24 -21.970 9.198 15.564 1.00 11.05 C ATOM 357 C LEU A 24 -21.692 10.626 16.037 1.00 5.54 C ATOM 358 O LEU A 24 -21.504 10.865 17.229 1.00 33.33 O ATOM 359 CB LEU A 24 -20.712 8.341 15.419 1.00 25.20 C ATOM 360 CG LEU A 24 -20.899 6.984 14.738 1.00 52.31 C ATOM 361 CD1 LEU A 24 -19.553 6.286 14.525 1.00 60.34 C ATOM 362 CD2 LEU A 24 -21.880 6.109 15.520 1.00 44.02 C ATOM 0 H LEU A 24 -22.120 9.282 13.476 1.00 12.00 H new ATOM 0 HA LEU A 24 -22.567 8.717 16.339 1.00 11.05 H new ATOM 0 HB2 LEU A 24 -19.972 8.909 14.855 1.00 25.20 H new ATOM 0 HB3 LEU A 24 -20.295 8.172 16.412 1.00 25.20 H new ATOM 0 HG LEU A 24 -21.333 7.154 13.753 1.00 52.31 H new ATOM 0 HD11 LEU A 24 -19.715 5.324 14.039 1.00 60.34 H new ATOM 0 HD12 LEU A 24 -18.916 6.908 13.895 1.00 60.34 H new ATOM 0 HD13 LEU A 24 -19.068 6.129 15.488 1.00 60.34 H new ATOM 0 HD21 LEU A 24 -21.995 5.150 15.015 1.00 44.02 H new ATOM 0 HD22 LEU A 24 -21.498 5.945 16.527 1.00 44.02 H new ATOM 0 HD23 LEU A 24 -22.848 6.608 15.576 1.00 44.02 H new ATOM 374 N GLY A 25 -21.672 11.539 15.077 1.00 31.43 N ATOM 375 CA GLY A 25 -21.419 12.938 15.379 1.00 73.02 C ATOM 376 C GLY A 25 -22.196 13.853 14.431 1.00 31.34 C ATOM 377 O GLY A 25 -23.422 13.922 14.494 1.00 12.43 O ATOM 0 H GLY A 25 -21.827 11.337 14.089 1.00 31.43 H new ATOM 0 HA2 GLY A 25 -21.705 13.149 16.409 1.00 73.02 H new ATOM 0 HA3 GLY A 25 -20.352 13.144 15.296 1.00 73.02 H new ATOM 381 N GLY A 26 -21.450 14.533 13.573 1.00 0.50 N ATOM 382 CA GLY A 26 -22.053 15.441 12.612 1.00 61.40 C ATOM 383 C GLY A 26 -21.303 16.774 12.571 1.00 23.03 C ATOM 384 O GLY A 26 -21.561 17.660 13.385 1.00 15.52 O ATOM 0 H GLY A 26 -20.433 14.473 13.523 1.00 0.50 H new ATOM 0 HA2 GLY A 26 -22.046 14.985 11.622 1.00 61.40 H new ATOM 0 HA3 GLY A 26 -23.096 15.615 12.876 1.00 61.40 H new ATOM 388 N SER A 27 -20.390 16.875 11.617 1.00 13.12 N ATOM 389 CA SER A 27 -19.600 18.084 11.460 1.00 34.11 C ATOM 390 C SER A 27 -19.112 18.208 10.015 1.00 13.05 C ATOM 391 O SER A 27 -19.400 17.348 9.184 1.00 33.04 O ATOM 392 CB SER A 27 -18.412 18.096 12.425 1.00 4.33 C ATOM 393 OG SER A 27 -17.748 16.836 12.467 1.00 0.23 O ATOM 0 H SER A 27 -20.179 16.138 10.944 1.00 13.12 H new ATOM 0 HA SER A 27 -20.234 18.939 11.697 1.00 34.11 H new ATOM 0 HB2 SER A 27 -17.706 18.869 12.121 1.00 4.33 H new ATOM 0 HB3 SER A 27 -18.759 18.357 13.425 1.00 4.33 H new ATOM 0 HG SER A 27 -16.995 16.884 13.092 1.00 0.23 H new ATOM 399 N ARG A 28 -18.381 19.283 9.761 1.00 70.33 N ATOM 400 CA ARG A 28 -17.851 19.529 8.431 1.00 43.53 C ATOM 401 C ARG A 28 -18.988 19.593 7.409 1.00 22.32 C ATOM 402 O ARG A 28 -19.617 18.579 7.112 1.00 72.04 O ATOM 403 CB ARG A 28 -16.864 18.433 8.020 1.00 60.53 C ATOM 404 CG ARG A 28 -15.533 18.590 8.756 1.00 63.52 C ATOM 405 CD ARG A 28 -14.488 19.262 7.863 1.00 24.21 C ATOM 406 NE ARG A 28 -13.875 20.406 8.574 1.00 52.41 N ATOM 407 CZ ARG A 28 -12.801 20.306 9.385 1.00 1.45 C ATOM 408 NH1 ARG A 28 -12.209 19.110 9.594 1.00 72.51 N ATOM 409 NH2 ARG A 28 -12.336 21.394 9.969 1.00 75.44 N ATOM 0 H ARG A 28 -18.143 19.993 10.453 1.00 70.33 H new ATOM 0 HA ARG A 28 -17.326 20.484 8.455 1.00 43.53 H new ATOM 0 HB2 ARG A 28 -17.291 17.454 8.238 1.00 60.53 H new ATOM 0 HB3 ARG A 28 -16.696 18.475 6.944 1.00 60.53 H new ATOM 0 HG2 ARG A 28 -15.680 19.183 9.659 1.00 63.52 H new ATOM 0 HG3 ARG A 28 -15.171 17.612 9.073 1.00 63.52 H new ATOM 0 HD2 ARG A 28 -13.719 18.542 7.584 1.00 24.21 H new ATOM 0 HD3 ARG A 28 -14.954 19.605 6.939 1.00 24.21 H new ATOM 0 HE ARG A 28 -14.290 21.328 8.443 1.00 52.41 H new ATOM 0 HH11 ARG A 28 -12.573 18.274 9.137 1.00 72.51 H new ATOM 0 HH12 ARG A 28 -11.398 19.043 10.208 1.00 72.51 H new ATOM 0 HH21 ARG A 28 -12.788 22.294 9.805 1.00 75.44 H new ATOM 0 HH22 ARG A 28 -11.525 21.335 10.585 1.00 75.44 H new ATOM 422 N ASP A 29 -19.216 20.794 6.899 1.00 43.15 N ATOM 423 CA ASP A 29 -20.266 21.003 5.917 1.00 14.34 C ATOM 424 C ASP A 29 -19.651 21.556 4.630 1.00 64.13 C ATOM 425 O ASP A 29 -19.887 21.025 3.546 1.00 34.24 O ATOM 426 CB ASP A 29 -21.299 22.013 6.420 1.00 21.22 C ATOM 427 CG ASP A 29 -22.557 21.399 7.037 1.00 54.34 C ATOM 428 OD1 ASP A 29 -22.837 21.580 8.232 1.00 54.13 O ATOM 429 OD2 ASP A 29 -23.275 20.698 6.227 1.00 74.13 O ATOM 0 H ASP A 29 -18.691 21.633 7.147 1.00 43.15 H new ATOM 0 HA ASP A 29 -20.756 20.046 5.739 1.00 14.34 H new ATOM 0 HB2 ASP A 29 -20.825 22.656 7.162 1.00 21.22 H new ATOM 0 HB3 ASP A 29 -21.595 22.652 5.588 1.00 21.22 H new ATOM 435 N TYR A 30 -18.875 22.618 4.791 1.00 41.51 N ATOM 436 CA TYR A 30 -18.226 23.250 3.656 1.00 11.53 C ATOM 437 C TYR A 30 -16.718 22.986 3.671 1.00 53.13 C ATOM 438 O TYR A 30 -16.016 23.328 2.721 1.00 73.45 O ATOM 439 CB TYR A 30 -18.469 24.752 3.813 1.00 62.12 C ATOM 440 CG TYR A 30 -19.391 25.348 2.747 1.00 0.24 C ATOM 441 CD1 TYR A 30 -20.739 25.053 2.757 1.00 44.31 C ATOM 442 CD2 TYR A 30 -18.874 26.180 1.774 1.00 52.24 C ATOM 443 CE1 TYR A 30 -21.606 25.614 1.753 1.00 70.11 C ATOM 444 CE2 TYR A 30 -19.741 26.741 0.771 1.00 64.24 C ATOM 445 CZ TYR A 30 -21.065 26.430 0.810 1.00 33.21 C ATOM 446 OH TYR A 30 -21.884 26.959 -0.138 1.00 50.52 O ATOM 0 H TYR A 30 -18.681 23.057 5.691 1.00 41.51 H new ATOM 0 HA TYR A 30 -18.623 22.858 2.720 1.00 11.53 H new ATOM 0 HB2 TYR A 30 -18.899 24.939 4.797 1.00 62.12 H new ATOM 0 HB3 TYR A 30 -17.511 25.270 3.781 1.00 62.12 H new ATOM 0 HD1 TYR A 30 -21.144 24.402 3.517 1.00 44.31 H new ATOM 0 HD2 TYR A 30 -17.819 26.410 1.765 1.00 52.24 H new ATOM 0 HE1 TYR A 30 -22.663 25.391 1.749 1.00 70.11 H new ATOM 0 HE2 TYR A 30 -19.349 27.394 0.005 1.00 64.24 H new ATOM 0 HH TYR A 30 -21.360 27.523 -0.745 1.00 50.52 H new ATOM 456 N ASN A 31 -16.266 22.379 4.757 1.00 24.23 N ATOM 457 CA ASN A 31 -14.855 22.064 4.908 1.00 24.22 C ATOM 458 C ASN A 31 -14.064 23.363 5.074 1.00 75.13 C ATOM 459 O ASN A 31 -13.077 23.586 4.375 1.00 72.02 O ATOM 460 CB ASN A 31 -14.319 21.338 3.673 1.00 4.34 C ATOM 461 CG ASN A 31 -12.992 20.642 3.981 1.00 24.52 C ATOM 462 OD1 ASN A 31 -12.875 19.849 4.902 1.00 4.53 O ATOM 463 ND2 ASN A 31 -12.000 20.980 3.162 1.00 11.34 N ATOM 0 H ASN A 31 -16.852 22.096 5.542 1.00 24.23 H new ATOM 0 HA ASN A 31 -14.743 21.421 5.781 1.00 24.22 H new ATOM 0 HB2 ASN A 31 -15.049 20.603 3.333 1.00 4.34 H new ATOM 0 HB3 ASN A 31 -14.180 22.050 2.859 1.00 4.34 H new ATOM 0 HD21 ASN A 31 -11.075 20.569 3.285 1.00 11.34 H new ATOM 0 HD22 ASN A 31 -12.165 21.650 2.411 1.00 11.34 H new ATOM 470 N LYS A 32 -14.526 24.186 6.004 1.00 20.01 N ATOM 471 CA LYS A 32 -13.873 25.456 6.271 1.00 20.33 C ATOM 472 C LYS A 32 -12.924 25.297 7.461 1.00 41.32 C ATOM 473 O LYS A 32 -13.311 24.762 8.499 1.00 2.20 O ATOM 474 CB LYS A 32 -14.910 26.565 6.455 1.00 1.13 C ATOM 475 CG LYS A 32 -15.609 26.441 7.811 1.00 15.21 C ATOM 476 CD LYS A 32 -14.877 27.254 8.881 1.00 71.15 C ATOM 477 CE LYS A 32 -15.855 28.122 9.676 1.00 1.35 C ATOM 478 NZ LYS A 32 -15.215 29.397 10.069 1.00 64.44 N ATOM 0 H LYS A 32 -15.345 23.998 6.582 1.00 20.01 H new ATOM 0 HA LYS A 32 -13.266 25.758 5.417 1.00 20.33 H new ATOM 0 HB2 LYS A 32 -14.425 27.538 6.379 1.00 1.13 H new ATOM 0 HB3 LYS A 32 -15.648 26.514 5.655 1.00 1.13 H new ATOM 0 HG2 LYS A 32 -16.639 26.788 7.726 1.00 15.21 H new ATOM 0 HG3 LYS A 32 -15.649 25.393 8.109 1.00 15.21 H new ATOM 0 HD2 LYS A 32 -14.350 26.581 9.557 1.00 71.15 H new ATOM 0 HD3 LYS A 32 -14.124 27.886 8.410 1.00 71.15 H new ATOM 0 HE2 LYS A 32 -16.742 28.324 9.076 1.00 1.35 H new ATOM 0 HE3 LYS A 32 -16.187 27.586 10.565 1.00 1.35 H new ATOM 0 HZ1 LYS A 32 -15.892 29.974 10.608 1.00 64.44 H new ATOM 0 HZ2 LYS A 32 -14.382 29.200 10.659 1.00 64.44 H new ATOM 0 HZ3 LYS A 32 -14.920 29.915 9.217 1.00 64.44 H new TER 491 LYS A 32