USER MOD reduce.3.24.130724 H: found=0, std=0, add=250, rem=0, adj=5 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+ 180:sc= 0 (180deg=0) 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= -0.415 X(o=-0.41,f=0.055) 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= -0.0347 (180deg=-0.0347) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -8.510 2.860 -1.632 1.00 11.00 N ATOM 2 CA ARG A 1 -7.078 2.619 -1.679 1.00 3.05 C ATOM 3 C ARG A 1 -6.686 1.550 -0.657 1.00 62.23 C ATOM 4 O ARG A 1 -6.782 1.774 0.549 1.00 11.32 O ATOM 5 CB ARG A 1 -6.295 3.902 -1.390 1.00 63.51 C ATOM 6 CG ARG A 1 -5.010 3.957 -2.217 1.00 15.45 C ATOM 7 CD ARG A 1 -4.624 5.404 -2.535 1.00 74.13 C ATOM 8 NE ARG A 1 -3.361 5.753 -1.848 1.00 4.54 N ATOM 9 CZ ARG A 1 -2.167 5.187 -2.125 1.00 42.31 C ATOM 10 NH1 ARG A 1 -2.065 4.236 -3.078 1.00 24.14 N ATOM 11 NH2 ARG A 1 -1.102 5.575 -1.449 1.00 61.35 N ATOM 0 H1 ARG A 1 -8.763 3.588 -2.331 1.00 11.00 H new ATOM 0 H2 ARG A 1 -9.018 1.979 -1.851 1.00 11.00 H new ATOM 0 H3 ARG A 1 -8.776 3.186 -0.681 1.00 11.00 H new ATOM 0 HA ARG A 1 -6.832 2.274 -2.683 1.00 3.05 H new ATOM 0 HB2 ARG A 1 -6.915 4.770 -1.616 1.00 63.51 H new ATOM 0 HB3 ARG A 1 -6.051 3.952 -0.329 1.00 63.51 H new ATOM 0 HG2 ARG A 1 -4.201 3.473 -1.671 1.00 15.45 H new ATOM 0 HG3 ARG A 1 -5.146 3.401 -3.145 1.00 15.45 H new ATOM 0 HD2 ARG A 1 -4.509 5.530 -3.612 1.00 74.13 H new ATOM 0 HD3 ARG A 1 -5.419 6.079 -2.218 1.00 74.13 H new ATOM 0 HE ARG A 1 -3.394 6.466 -1.119 1.00 4.54 H new ATOM 0 HH11 ARG A 1 -2.894 3.941 -3.594 1.00 24.14 H new ATOM 0 HH12 ARG A 1 -1.159 3.813 -3.282 1.00 24.14 H new ATOM 0 HH21 ARG A 1 -1.188 6.293 -0.729 1.00 61.35 H new ATOM 0 HH22 ARG A 1 -0.193 5.157 -1.646 1.00 61.35 H new ATOM 24 N ARG A 2 -6.253 0.411 -1.177 1.00 41.43 N ATOM 25 CA ARG A 2 -5.845 -0.694 -0.326 1.00 63.22 C ATOM 26 C ARG A 2 -6.989 -1.092 0.610 1.00 1.13 C ATOM 27 O ARG A 2 -6.754 -1.469 1.757 1.00 64.44 O ATOM 28 CB ARG A 2 -4.618 -0.321 0.509 1.00 43.10 C ATOM 29 CG ARG A 2 -3.475 0.166 -0.383 1.00 31.32 C ATOM 30 CD ARG A 2 -2.687 1.286 0.298 1.00 40.13 C ATOM 31 NE ARG A 2 -2.385 0.913 1.699 1.00 73.30 N ATOM 32 CZ ARG A 2 -2.157 1.806 2.687 1.00 61.02 C ATOM 33 NH1 ARG A 2 -2.193 3.131 2.435 1.00 71.34 N ATOM 34 NH2 ARG A 2 -1.897 1.361 3.902 1.00 73.11 N ATOM 0 H ARG A 2 -6.176 0.229 -2.178 1.00 41.43 H new ATOM 0 HA ARG A 2 -5.589 -1.534 -0.971 1.00 63.22 H new ATOM 0 HB2 ARG A 2 -4.883 0.458 1.224 1.00 43.10 H new ATOM 0 HB3 ARG A 2 -4.290 -1.185 1.087 1.00 43.10 H new ATOM 0 HG2 ARG A 2 -2.808 -0.665 -0.612 1.00 31.32 H new ATOM 0 HG3 ARG A 2 -3.876 0.523 -1.331 1.00 31.32 H new ATOM 0 HD2 ARG A 2 -1.761 1.472 -0.245 1.00 40.13 H new ATOM 0 HD3 ARG A 2 -3.262 2.212 0.275 1.00 40.13 H new ATOM 0 HE ARG A 2 -2.347 -0.079 1.932 1.00 73.30 H new ATOM 0 HH11 ARG A 2 -2.394 3.466 1.493 1.00 71.34 H new ATOM 0 HH12 ARG A 2 -2.020 3.798 3.187 1.00 71.34 H new ATOM 0 HH21 ARG A 2 -1.871 0.357 4.083 1.00 73.11 H new ATOM 0 HH22 ARG A 2 -1.722 2.021 4.660 1.00 73.11 H new ATOM 47 N SER A 3 -8.201 -0.994 0.085 1.00 44.33 N ATOM 48 CA SER A 3 -9.382 -1.340 0.859 1.00 53.52 C ATOM 49 C SER A 3 -10.014 -2.619 0.307 1.00 64.14 C ATOM 50 O SER A 3 -11.118 -2.991 0.702 1.00 44.14 O ATOM 51 CB SER A 3 -10.400 -0.197 0.850 1.00 21.51 C ATOM 52 OG SER A 3 -10.905 0.077 2.154 1.00 64.01 O ATOM 0 H SER A 3 -8.391 -0.680 -0.867 1.00 44.33 H new ATOM 0 HA SER A 3 -9.077 -1.511 1.891 1.00 53.52 H new ATOM 0 HB2 SER A 3 -9.933 0.701 0.446 1.00 21.51 H new ATOM 0 HB3 SER A 3 -11.227 -0.453 0.187 1.00 21.51 H new ATOM 0 HG SER A 3 -11.550 0.813 2.107 1.00 64.01 H new ATOM 58 N ARG A 4 -9.286 -3.256 -0.599 1.00 13.22 N ATOM 59 CA ARG A 4 -9.762 -4.486 -1.210 1.00 4.11 C ATOM 60 C ARG A 4 -9.805 -5.611 -0.173 1.00 41.40 C ATOM 61 O ARG A 4 -10.529 -6.591 -0.345 1.00 54.52 O ATOM 62 CB ARG A 4 -8.861 -4.908 -2.372 1.00 61.45 C ATOM 63 CG ARG A 4 -9.686 -5.195 -3.629 1.00 71.32 C ATOM 64 CD ARG A 4 -9.453 -6.623 -4.123 1.00 31.44 C ATOM 65 NE ARG A 4 -10.482 -6.987 -5.123 1.00 64.34 N ATOM 66 CZ ARG A 4 -10.814 -8.256 -5.439 1.00 31.53 C ATOM 67 NH1 ARG A 4 -10.199 -9.296 -4.836 1.00 12.51 N ATOM 68 NH2 ARG A 4 -11.749 -8.466 -6.348 1.00 73.10 N ATOM 0 H ARG A 4 -8.371 -2.944 -0.924 1.00 13.22 H new ATOM 0 HA ARG A 4 -10.766 -4.300 -1.592 1.00 4.11 H new ATOM 0 HB2 ARG A 4 -8.137 -4.120 -2.580 1.00 61.45 H new ATOM 0 HB3 ARG A 4 -8.295 -5.797 -2.094 1.00 61.45 H new ATOM 0 HG2 ARG A 4 -10.745 -5.049 -3.415 1.00 71.32 H new ATOM 0 HG3 ARG A 4 -9.419 -4.487 -4.413 1.00 71.32 H new ATOM 0 HD2 ARG A 4 -8.460 -6.706 -4.564 1.00 31.44 H new ATOM 0 HD3 ARG A 4 -9.488 -7.317 -3.283 1.00 31.44 H new ATOM 0 HE ARG A 4 -10.971 -6.231 -5.603 1.00 64.34 H new ATOM 0 HH11 ARG A 4 -9.477 -9.125 -4.136 1.00 12.51 H new ATOM 0 HH12 ARG A 4 -10.456 -10.252 -5.081 1.00 12.51 H new ATOM 0 HH21 ARG A 4 -12.208 -7.675 -6.799 1.00 73.10 H new ATOM 0 HH22 ARG A 4 -12.012 -9.419 -6.598 1.00 73.10 H new ATOM 81 N LYS A 5 -9.021 -5.434 0.880 1.00 31.13 N ATOM 82 CA LYS A 5 -8.961 -6.422 1.944 1.00 25.30 C ATOM 83 C LYS A 5 -9.839 -5.964 3.110 1.00 52.43 C ATOM 84 O LYS A 5 -10.513 -6.776 3.741 1.00 44.23 O ATOM 85 CB LYS A 5 -7.509 -6.696 2.339 1.00 65.21 C ATOM 86 CG LYS A 5 -6.755 -7.394 1.206 1.00 51.12 C ATOM 87 CD LYS A 5 -5.242 -7.253 1.385 1.00 42.22 C ATOM 88 CE LYS A 5 -4.490 -7.838 0.188 1.00 72.30 C ATOM 89 NZ LYS A 5 -3.789 -9.083 0.575 1.00 50.31 N ATOM 0 H LYS A 5 -8.422 -4.621 1.019 1.00 31.13 H new ATOM 0 HA LYS A 5 -9.360 -7.376 1.600 1.00 25.30 H new ATOM 0 HB2 LYS A 5 -7.013 -5.758 2.587 1.00 65.21 H new ATOM 0 HB3 LYS A 5 -7.483 -7.317 3.235 1.00 65.21 H new ATOM 0 HG2 LYS A 5 -7.025 -8.450 1.181 1.00 51.12 H new ATOM 0 HG3 LYS A 5 -7.053 -6.966 0.249 1.00 51.12 H new ATOM 0 HD2 LYS A 5 -4.983 -6.201 1.503 1.00 42.22 H new ATOM 0 HD3 LYS A 5 -4.931 -7.762 2.298 1.00 42.22 H new ATOM 0 HE2 LYS A 5 -5.189 -8.044 -0.623 1.00 72.30 H new ATOM 0 HE3 LYS A 5 -3.771 -7.110 -0.188 1.00 72.30 H new ATOM 0 HZ1 LYS A 5 -3.284 -9.467 -0.249 1.00 50.31 H new ATOM 0 HZ2 LYS A 5 -3.108 -8.877 1.334 1.00 50.31 H new ATOM 0 HZ3 LYS A 5 -4.482 -9.781 0.912 1.00 50.31 H new ATOM 102 N ASN A 6 -9.805 -4.663 3.360 1.00 23.22 N ATOM 103 CA ASN A 6 -10.589 -4.087 4.438 1.00 41.53 C ATOM 104 C ASN A 6 -10.189 -4.744 5.761 1.00 3.14 C ATOM 105 O ASN A 6 -10.632 -5.851 6.066 1.00 51.33 O ATOM 106 CB ASN A 6 -12.085 -4.329 4.222 1.00 43.31 C ATOM 107 CG ASN A 6 -12.784 -3.053 3.751 1.00 34.01 C ATOM 108 OD1 ASN A 6 -12.910 -2.784 2.568 1.00 44.12 O ATOM 109 ND2 ASN A 6 -13.231 -2.284 4.741 1.00 51.31 N ATOM 0 H ASN A 6 -9.246 -3.992 2.834 1.00 23.22 H new ATOM 0 HA ASN A 6 -10.397 -3.014 4.459 1.00 41.53 H new ATOM 0 HB2 ASN A 6 -12.226 -5.119 3.484 1.00 43.31 H new ATOM 0 HB3 ASN A 6 -12.539 -4.675 5.151 1.00 43.31 H new ATOM 0 HD21 ASN A 6 -13.713 -1.410 4.530 1.00 51.31 H new ATOM 0 HD22 ASN A 6 -13.092 -2.569 5.711 1.00 51.31 H new ATOM 116 N GLY A 7 -9.359 -4.036 6.511 1.00 4.03 N ATOM 117 CA GLY A 7 -8.895 -4.536 7.793 1.00 10.12 C ATOM 118 C GLY A 7 -7.657 -3.771 8.266 1.00 55.24 C ATOM 119 O GLY A 7 -6.675 -4.375 8.695 1.00 35.53 O ATOM 0 H GLY A 7 -8.995 -3.118 6.255 1.00 4.03 H new ATOM 0 HA2 GLY A 7 -9.690 -4.442 8.533 1.00 10.12 H new ATOM 0 HA3 GLY A 7 -8.661 -5.597 7.710 1.00 10.12 H new ATOM 123 N ILE A 8 -7.744 -2.452 8.172 1.00 13.44 N ATOM 124 CA ILE A 8 -6.645 -1.598 8.584 1.00 34.31 C ATOM 125 C ILE A 8 -6.851 -0.194 8.010 1.00 71.33 C ATOM 126 O ILE A 8 -6.425 0.793 8.608 1.00 42.31 O ATOM 127 CB ILE A 8 -5.304 -2.228 8.201 1.00 64.54 C ATOM 128 CG1 ILE A 8 -4.657 -2.916 9.405 1.00 4.34 C ATOM 129 CG2 ILE A 8 -4.374 -1.193 7.564 1.00 1.41 C ATOM 130 CD1 ILE A 8 -3.869 -4.153 8.971 1.00 60.33 C ATOM 0 H ILE A 8 -8.560 -1.954 7.816 1.00 13.44 H new ATOM 0 HA ILE A 8 -6.627 -1.499 9.669 1.00 34.31 H new ATOM 0 HB ILE A 8 -5.490 -2.998 7.452 1.00 64.54 H new ATOM 0 HG12 ILE A 8 -3.993 -2.217 9.914 1.00 4.34 H new ATOM 0 HG13 ILE A 8 -5.427 -3.203 10.121 1.00 4.34 H new ATOM 0 HG21 ILE A 8 -3.428 -1.667 7.301 1.00 1.41 H new ATOM 0 HG22 ILE A 8 -4.840 -0.790 6.665 1.00 1.41 H new ATOM 0 HG23 ILE A 8 -4.191 -0.384 8.272 1.00 1.41 H new ATOM 0 HD11 ILE A 8 -3.419 -4.623 9.846 1.00 60.33 H new ATOM 0 HD12 ILE A 8 -4.541 -4.860 8.484 1.00 60.33 H new ATOM 0 HD13 ILE A 8 -3.085 -3.859 8.274 1.00 60.33 H new ATOM 142 N GLY A 9 -7.504 -0.152 6.858 1.00 23.40 N ATOM 143 CA GLY A 9 -7.772 1.114 6.197 1.00 64.01 C ATOM 144 C GLY A 9 -9.224 1.547 6.410 1.00 23.31 C ATOM 145 O GLY A 9 -9.588 2.683 6.107 1.00 23.42 O ATOM 0 H GLY A 9 -7.855 -0.973 6.366 1.00 23.40 H new ATOM 0 HA2 GLY A 9 -7.100 1.880 6.584 1.00 64.01 H new ATOM 0 HA3 GLY A 9 -7.569 1.021 5.130 1.00 64.01 H new ATOM 149 N TYR A 10 -10.015 0.621 6.931 1.00 32.14 N ATOM 150 CA TYR A 10 -11.418 0.893 7.188 1.00 31.33 C ATOM 151 C TYR A 10 -11.583 1.858 8.363 1.00 62.51 C ATOM 152 O TYR A 10 -12.423 2.756 8.320 1.00 4.42 O ATOM 153 CB TYR A 10 -12.048 -0.453 7.558 1.00 75.02 C ATOM 154 CG TYR A 10 -12.064 -0.741 9.060 1.00 35.32 C ATOM 155 CD1 TYR A 10 -12.881 -0.007 9.895 1.00 11.53 C ATOM 156 CD2 TYR A 10 -11.260 -1.734 9.580 1.00 52.11 C ATOM 157 CE1 TYR A 10 -12.896 -0.278 11.309 1.00 34.52 C ATOM 158 CE2 TYR A 10 -11.275 -2.005 10.995 1.00 55.12 C ATOM 159 CZ TYR A 10 -12.092 -1.265 11.789 1.00 42.22 C ATOM 160 OH TYR A 10 -12.106 -1.521 13.125 1.00 65.41 O ATOM 0 H TYR A 10 -9.710 -0.319 7.182 1.00 32.14 H new ATOM 0 HA TYR A 10 -11.886 1.349 6.316 1.00 31.33 H new ATOM 0 HB2 TYR A 10 -13.071 -0.479 7.183 1.00 75.02 H new ATOM 0 HB3 TYR A 10 -11.502 -1.249 7.052 1.00 75.02 H new ATOM 0 HD1 TYR A 10 -13.510 0.771 9.488 1.00 11.53 H new ATOM 0 HD2 TYR A 10 -10.620 -2.308 8.927 1.00 52.11 H new ATOM 0 HE1 TYR A 10 -13.531 0.289 11.973 1.00 34.52 H new ATOM 0 HE2 TYR A 10 -10.650 -2.779 11.415 1.00 55.12 H new ATOM 0 HH TYR A 10 -11.484 -2.251 13.325 1.00 65.41 H new ATOM 170 N ALA A 11 -10.768 1.643 9.385 1.00 62.43 N ATOM 171 CA ALA A 11 -10.812 2.483 10.569 1.00 51.34 C ATOM 172 C ALA A 11 -10.601 3.943 10.162 1.00 31.44 C ATOM 173 O ALA A 11 -11.438 4.797 10.449 1.00 51.04 O ATOM 174 CB ALA A 11 -9.767 2.001 11.577 1.00 34.10 C ATOM 0 H ALA A 11 -10.072 0.898 9.417 1.00 62.43 H new ATOM 0 HA ALA A 11 -11.786 2.414 11.052 1.00 51.34 H new ATOM 0 HB1 ALA A 11 -9.800 2.632 12.465 1.00 34.10 H new ATOM 0 HB2 ALA A 11 -9.980 0.969 11.856 1.00 34.10 H new ATOM 0 HB3 ALA A 11 -8.775 2.058 11.128 1.00 34.10 H new ATOM 180 N ILE A 12 -9.480 4.182 9.499 1.00 10.41 N ATOM 181 CA ILE A 12 -9.148 5.523 9.049 1.00 0.11 C ATOM 182 C ILE A 12 -10.160 5.966 7.989 1.00 73.14 C ATOM 183 O ILE A 12 -10.478 7.149 7.885 1.00 4.51 O ATOM 184 CB ILE A 12 -7.696 5.586 8.576 1.00 54.43 C ATOM 185 CG1 ILE A 12 -7.389 6.937 7.925 1.00 15.21 C ATOM 186 CG2 ILE A 12 -7.370 4.415 7.648 1.00 35.32 C ATOM 187 CD1 ILE A 12 -7.941 6.996 6.500 1.00 12.32 C ATOM 0 H ILE A 12 -8.790 3.470 9.262 1.00 10.41 H new ATOM 0 HA ILE A 12 -9.220 6.230 9.875 1.00 0.11 H new ATOM 0 HB ILE A 12 -7.049 5.495 9.448 1.00 54.43 H new ATOM 0 HG12 ILE A 12 -7.824 7.739 8.521 1.00 15.21 H new ATOM 0 HG13 ILE A 12 -6.311 7.100 7.909 1.00 15.21 H new ATOM 0 HG21 ILE A 12 -6.331 4.484 7.326 1.00 35.32 H new ATOM 0 HG22 ILE A 12 -7.524 3.476 8.180 1.00 35.32 H new ATOM 0 HG23 ILE A 12 -8.023 4.449 6.776 1.00 35.32 H new ATOM 0 HD11 ILE A 12 -7.710 7.966 6.060 1.00 12.32 H new ATOM 0 HD12 ILE A 12 -7.486 6.208 5.901 1.00 12.32 H new ATOM 0 HD13 ILE A 12 -9.022 6.856 6.522 1.00 12.32 H new ATOM 199 N GLY A 13 -10.638 4.990 7.230 1.00 42.02 N ATOM 200 CA GLY A 13 -11.607 5.264 6.182 1.00 33.53 C ATOM 201 C GLY A 13 -12.961 5.656 6.776 1.00 10.52 C ATOM 202 O GLY A 13 -13.725 6.394 6.156 1.00 23.01 O ATOM 0 H GLY A 13 -10.372 4.009 7.320 1.00 42.02 H new ATOM 0 HA2 GLY A 13 -11.240 6.067 5.543 1.00 33.53 H new ATOM 0 HA3 GLY A 13 -11.724 4.383 5.551 1.00 33.53 H new ATOM 206 N TYR A 14 -13.218 5.144 7.971 1.00 14.02 N ATOM 207 CA TYR A 14 -14.467 5.431 8.656 1.00 70.43 C ATOM 208 C TYR A 14 -14.466 6.850 9.226 1.00 14.24 C ATOM 209 O TYR A 14 -15.441 7.584 9.075 1.00 60.31 O ATOM 210 CB TYR A 14 -14.554 4.429 9.809 1.00 14.31 C ATOM 211 CG TYR A 14 -15.450 4.886 10.962 1.00 4.42 C ATOM 212 CD1 TYR A 14 -14.932 5.682 11.965 1.00 41.55 C ATOM 213 CD2 TYR A 14 -16.775 4.503 11.000 1.00 53.34 C ATOM 214 CE1 TYR A 14 -15.776 6.112 13.050 1.00 55.51 C ATOM 215 CE2 TYR A 14 -17.619 4.933 12.086 1.00 41.30 C ATOM 216 CZ TYR A 14 -17.076 5.716 13.058 1.00 42.45 C ATOM 217 OH TYR A 14 -17.873 6.122 14.082 1.00 60.40 O ATOM 0 H TYR A 14 -12.582 4.532 8.482 1.00 14.02 H new ATOM 0 HA TYR A 14 -15.310 5.352 7.969 1.00 70.43 H new ATOM 0 HB2 TYR A 14 -14.928 3.480 9.425 1.00 14.31 H new ATOM 0 HB3 TYR A 14 -13.551 4.244 10.193 1.00 14.31 H new ATOM 0 HD1 TYR A 14 -13.895 5.982 11.936 1.00 41.55 H new ATOM 0 HD2 TYR A 14 -17.180 3.881 10.216 1.00 53.34 H new ATOM 0 HE1 TYR A 14 -15.384 6.736 13.840 1.00 55.51 H new ATOM 0 HE2 TYR A 14 -18.658 4.641 12.128 1.00 41.30 H new ATOM 0 HH TYR A 14 -18.776 5.764 13.955 1.00 60.40 H new ATOM 227 N ALA A 15 -13.360 7.193 9.871 1.00 33.33 N ATOM 228 CA ALA A 15 -13.220 8.512 10.465 1.00 61.23 C ATOM 229 C ALA A 15 -13.067 9.553 9.354 1.00 51.23 C ATOM 230 O ALA A 15 -13.778 10.558 9.339 1.00 13.42 O ATOM 231 CB ALA A 15 -12.034 8.512 11.432 1.00 42.44 C ATOM 0 H ALA A 15 -12.553 6.581 9.995 1.00 33.33 H new ATOM 0 HA ALA A 15 -14.109 8.772 11.039 1.00 61.23 H new ATOM 0 HB1 ALA A 15 -11.928 9.501 11.878 1.00 42.44 H new ATOM 0 HB2 ALA A 15 -12.205 7.776 12.218 1.00 42.44 H new ATOM 0 HB3 ALA A 15 -11.123 8.259 10.890 1.00 42.44 H new ATOM 237 N PHE A 16 -12.135 9.278 8.453 1.00 72.32 N ATOM 238 CA PHE A 16 -11.881 10.179 7.342 1.00 10.04 C ATOM 239 C PHE A 16 -13.052 10.180 6.357 1.00 61.43 C ATOM 240 O PHE A 16 -13.608 11.233 6.048 1.00 11.24 O ATOM 241 CB PHE A 16 -10.629 9.665 6.628 1.00 75.50 C ATOM 242 CG PHE A 16 -9.869 10.743 5.852 1.00 65.01 C ATOM 243 CD1 PHE A 16 -10.520 11.856 5.419 1.00 2.10 C ATOM 244 CD2 PHE A 16 -8.543 10.588 5.594 1.00 14.42 C ATOM 245 CE1 PHE A 16 -9.815 12.856 4.698 1.00 4.54 C ATOM 246 CE2 PHE A 16 -7.837 11.587 4.874 1.00 32.25 C ATOM 247 CZ PHE A 16 -8.488 12.700 4.441 1.00 75.03 C ATOM 0 H PHE A 16 -11.547 8.445 8.470 1.00 72.32 H new ATOM 0 HA PHE A 16 -11.751 11.197 7.710 1.00 10.04 H new ATOM 0 HB2 PHE A 16 -9.959 9.222 7.365 1.00 75.50 H new ATOM 0 HB3 PHE A 16 -10.916 8.870 5.939 1.00 75.50 H new ATOM 0 HD1 PHE A 16 -11.573 11.979 5.624 1.00 2.10 H new ATOM 0 HD2 PHE A 16 -8.026 9.704 5.937 1.00 14.42 H new ATOM 0 HE1 PHE A 16 -10.332 13.740 4.354 1.00 4.54 H new ATOM 0 HE2 PHE A 16 -6.784 11.463 4.670 1.00 32.25 H new ATOM 0 HZ PHE A 16 -7.951 13.460 3.893 1.00 75.03 H new ATOM 257 N GLY A 17 -13.392 8.988 5.890 1.00 31.25 N ATOM 258 CA GLY A 17 -14.487 8.838 4.947 1.00 1.51 C ATOM 259 C GLY A 17 -15.787 9.402 5.521 1.00 71.55 C ATOM 260 O GLY A 17 -16.725 9.688 4.779 1.00 12.31 O ATOM 0 H GLY A 17 -12.928 8.117 6.147 1.00 31.25 H new ATOM 0 HA2 GLY A 17 -14.243 9.351 4.017 1.00 1.51 H new ATOM 0 HA3 GLY A 17 -14.620 7.784 4.704 1.00 1.51 H new ATOM 264 N ALA A 18 -15.802 9.544 6.839 1.00 10.12 N ATOM 265 CA ALA A 18 -16.972 10.069 7.522 1.00 31.33 C ATOM 266 C ALA A 18 -17.084 11.571 7.252 1.00 53.22 C ATOM 267 O ALA A 18 -18.141 12.058 6.854 1.00 31.25 O ATOM 268 CB ALA A 18 -16.878 9.750 9.015 1.00 62.04 C ATOM 0 H ALA A 18 -15.022 9.304 7.452 1.00 10.12 H new ATOM 0 HA ALA A 18 -17.880 9.598 7.145 1.00 31.33 H new ATOM 0 HB1 ALA A 18 -17.756 10.144 9.527 1.00 62.04 H new ATOM 0 HB2 ALA A 18 -16.831 8.670 9.154 1.00 62.04 H new ATOM 0 HB3 ALA A 18 -15.980 10.209 9.429 1.00 62.04 H new ATOM 274 N VAL A 19 -15.977 12.264 7.479 1.00 75.24 N ATOM 275 CA VAL A 19 -15.937 13.701 7.266 1.00 21.44 C ATOM 276 C VAL A 19 -16.065 13.994 5.769 1.00 20.13 C ATOM 277 O VAL A 19 -16.685 14.981 5.377 1.00 40.13 O ATOM 278 CB VAL A 19 -14.666 14.287 7.883 1.00 35.54 C ATOM 279 CG1 VAL A 19 -14.689 14.161 9.408 1.00 33.10 C ATOM 280 CG2 VAL A 19 -13.416 13.625 7.298 1.00 4.32 C ATOM 0 H VAL A 19 -15.102 11.857 7.808 1.00 75.24 H new ATOM 0 HA VAL A 19 -16.777 14.184 7.765 1.00 21.44 H new ATOM 0 HB VAL A 19 -14.631 15.348 7.634 1.00 35.54 H new ATOM 0 HG11 VAL A 19 -13.774 14.585 9.822 1.00 33.10 H new ATOM 0 HG12 VAL A 19 -15.550 14.699 9.805 1.00 33.10 H new ATOM 0 HG13 VAL A 19 -14.759 13.109 9.685 1.00 33.10 H new ATOM 0 HG21 VAL A 19 -12.527 14.060 7.754 1.00 4.32 H new ATOM 0 HG22 VAL A 19 -13.442 12.555 7.502 1.00 4.32 H new ATOM 0 HG23 VAL A 19 -13.388 13.788 6.221 1.00 4.32 H new ATOM 290 N GLU A 20 -15.467 13.118 4.975 1.00 53.44 N ATOM 291 CA GLU A 20 -15.505 13.270 3.530 1.00 24.40 C ATOM 292 C GLU A 20 -16.924 13.033 3.009 1.00 34.13 C ATOM 293 O GLU A 20 -17.335 13.636 2.018 1.00 2.22 O ATOM 294 CB GLU A 20 -14.507 12.329 2.853 1.00 23.33 C ATOM 295 CG GLU A 20 -13.077 12.624 3.310 1.00 70.53 C ATOM 296 CD GLU A 20 -12.365 13.546 2.317 1.00 11.13 C ATOM 297 OE1 GLU A 20 -12.378 13.282 1.106 1.00 71.23 O ATOM 298 OE2 GLU A 20 -11.785 14.571 2.845 1.00 34.11 O ATOM 0 H GLU A 20 -14.954 12.301 5.305 1.00 53.44 H new ATOM 0 HA GLU A 20 -15.214 14.291 3.284 1.00 24.40 H new ATOM 0 HB2 GLU A 20 -14.761 11.295 3.086 1.00 23.33 H new ATOM 0 HB3 GLU A 20 -14.576 12.438 1.771 1.00 23.33 H new ATOM 0 HG2 GLU A 20 -13.095 13.089 4.296 1.00 70.53 H new ATOM 0 HG3 GLU A 20 -12.522 11.691 3.408 1.00 70.53 H new ATOM 306 N ARG A 21 -17.634 12.153 3.700 1.00 31.12 N ATOM 307 CA ARG A 21 -18.998 11.828 3.319 1.00 13.02 C ATOM 308 C ARG A 21 -19.841 13.102 3.225 1.00 41.42 C ATOM 309 O ARG A 21 -20.630 13.262 2.295 1.00 24.24 O ATOM 310 CB ARG A 21 -19.640 10.875 4.329 1.00 43.11 C ATOM 311 CG ARG A 21 -19.758 9.463 3.751 1.00 43.42 C ATOM 312 CD ARG A 21 -20.030 8.439 4.855 1.00 4.14 C ATOM 313 NE ARG A 21 -21.278 8.786 5.571 1.00 25.42 N ATOM 314 CZ ARG A 21 -22.514 8.663 5.041 1.00 62.14 C ATOM 315 NH1 ARG A 21 -22.676 8.199 3.783 1.00 72.23 N ATOM 316 NH2 ARG A 21 -23.560 9.003 5.770 1.00 31.42 N ATOM 0 H ARG A 21 -17.290 11.655 4.521 1.00 31.12 H new ATOM 0 HA ARG A 21 -18.962 11.338 2.346 1.00 13.02 H new ATOM 0 HB2 ARG A 21 -19.044 10.850 5.241 1.00 43.11 H new ATOM 0 HB3 ARG A 21 -20.628 11.243 4.604 1.00 43.11 H new ATOM 0 HG2 ARG A 21 -20.563 9.433 3.016 1.00 43.42 H new ATOM 0 HG3 ARG A 21 -18.838 9.203 3.227 1.00 43.42 H new ATOM 0 HD2 ARG A 21 -20.114 7.441 4.424 1.00 4.14 H new ATOM 0 HD3 ARG A 21 -19.194 8.415 5.554 1.00 4.14 H new ATOM 0 HE ARG A 21 -21.200 9.140 6.524 1.00 25.42 H new ATOM 0 HH11 ARG A 21 -21.862 7.939 3.227 1.00 72.23 H new ATOM 0 HH12 ARG A 21 -23.613 8.109 3.389 1.00 72.23 H new ATOM 0 HH21 ARG A 21 -23.428 9.353 6.719 1.00 31.42 H new ATOM 0 HH22 ARG A 21 -24.500 8.916 5.384 1.00 31.42 H new ATOM 329 N ALA A 22 -19.645 13.977 4.201 1.00 25.01 N ATOM 330 CA ALA A 22 -20.376 15.231 4.240 1.00 13.32 C ATOM 331 C ALA A 22 -20.059 16.041 2.981 1.00 3.22 C ATOM 332 O ALA A 22 -20.936 16.703 2.427 1.00 34.04 O ATOM 333 CB ALA A 22 -20.026 15.988 5.523 1.00 13.24 C ATOM 0 H ALA A 22 -18.990 13.841 4.971 1.00 25.01 H new ATOM 0 HA ALA A 22 -21.450 15.048 4.253 1.00 13.32 H new ATOM 0 HB1 ALA A 22 -20.575 16.929 5.551 1.00 13.24 H new ATOM 0 HB2 ALA A 22 -20.298 15.383 6.388 1.00 13.24 H new ATOM 0 HB3 ALA A 22 -18.955 16.192 5.545 1.00 13.24 H new ATOM 339 N VAL A 23 -18.803 15.961 2.566 1.00 25.41 N ATOM 340 CA VAL A 23 -18.360 16.679 1.382 1.00 13.32 C ATOM 341 C VAL A 23 -19.006 16.058 0.143 1.00 62.22 C ATOM 342 O VAL A 23 -19.270 16.752 -0.838 1.00 41.33 O ATOM 343 CB VAL A 23 -16.831 16.687 1.318 1.00 61.24 C ATOM 344 CG1 VAL A 23 -16.343 17.151 -0.055 1.00 13.45 C ATOM 345 CG2 VAL A 23 -16.240 17.554 2.432 1.00 40.44 C ATOM 0 H VAL A 23 -18.079 15.411 3.028 1.00 25.41 H new ATOM 0 HA VAL A 23 -18.677 17.721 1.426 1.00 13.32 H new ATOM 0 HB VAL A 23 -16.484 15.665 1.469 1.00 61.24 H new ATOM 0 HG11 VAL A 23 -15.253 17.148 -0.074 1.00 13.45 H new ATOM 0 HG12 VAL A 23 -16.721 16.476 -0.823 1.00 13.45 H new ATOM 0 HG13 VAL A 23 -16.706 18.160 -0.248 1.00 13.45 H new ATOM 0 HG21 VAL A 23 -15.152 17.542 2.364 1.00 40.44 H new ATOM 0 HG22 VAL A 23 -16.599 18.578 2.326 1.00 40.44 H new ATOM 0 HG23 VAL A 23 -16.547 17.160 3.401 1.00 40.44 H new ATOM 355 N LEU A 24 -19.245 14.757 0.227 1.00 12.00 N ATOM 356 CA LEU A 24 -19.855 14.036 -0.875 1.00 11.05 C ATOM 357 C LEU A 24 -21.372 13.993 -0.674 1.00 5.54 C ATOM 358 O LEU A 24 -22.068 13.224 -1.334 1.00 33.33 O ATOM 359 CB LEU A 24 -19.217 12.654 -1.031 1.00 25.20 C ATOM 360 CG LEU A 24 -17.690 12.628 -1.121 1.00 52.31 C ATOM 361 CD1 LEU A 24 -17.178 11.205 -1.359 1.00 60.34 C ATOM 362 CD2 LEU A 24 -17.186 13.603 -2.186 1.00 44.02 C ATOM 0 H LEU A 24 -19.027 14.184 1.042 1.00 12.00 H new ATOM 0 HA LEU A 24 -19.672 14.554 -1.816 1.00 11.05 H new ATOM 0 HB2 LEU A 24 -19.522 12.037 -0.186 1.00 25.20 H new ATOM 0 HB3 LEU A 24 -19.622 12.188 -1.929 1.00 25.20 H new ATOM 0 HG LEU A 24 -17.287 12.960 -0.164 1.00 52.31 H new ATOM 0 HD11 LEU A 24 -16.090 11.215 -1.419 1.00 60.34 H new ATOM 0 HD12 LEU A 24 -17.490 10.563 -0.535 1.00 60.34 H new ATOM 0 HD13 LEU A 24 -17.589 10.822 -2.293 1.00 60.34 H new ATOM 0 HD21 LEU A 24 -16.098 13.564 -2.229 1.00 44.02 H new ATOM 0 HD22 LEU A 24 -17.597 13.326 -3.157 1.00 44.02 H new ATOM 0 HD23 LEU A 24 -17.503 14.615 -1.933 1.00 44.02 H new ATOM 374 N GLY A 25 -21.838 14.828 0.243 1.00 31.43 N ATOM 375 CA GLY A 25 -23.259 14.895 0.541 1.00 73.02 C ATOM 376 C GLY A 25 -23.691 13.719 1.420 1.00 31.34 C ATOM 377 O GLY A 25 -23.934 12.623 0.920 1.00 12.43 O ATOM 0 H GLY A 25 -21.257 15.464 0.789 1.00 31.43 H new ATOM 0 HA2 GLY A 25 -23.484 15.834 1.047 1.00 73.02 H new ATOM 0 HA3 GLY A 25 -23.830 14.888 -0.388 1.00 73.02 H new ATOM 381 N GLY A 26 -23.773 13.989 2.714 1.00 0.50 N ATOM 382 CA GLY A 26 -24.172 12.968 3.668 1.00 61.40 C ATOM 383 C GLY A 26 -24.872 13.590 4.878 1.00 23.03 C ATOM 384 O GLY A 26 -26.078 13.832 4.846 1.00 15.52 O ATOM 0 H GLY A 26 -23.570 14.900 3.125 1.00 0.50 H new ATOM 0 HA2 GLY A 26 -24.839 12.255 3.184 1.00 61.40 H new ATOM 0 HA3 GLY A 26 -23.295 12.411 3.998 1.00 61.40 H new ATOM 388 N SER A 27 -24.086 13.832 5.916 1.00 13.12 N ATOM 389 CA SER A 27 -24.615 14.423 7.134 1.00 34.11 C ATOM 390 C SER A 27 -23.467 14.905 8.023 1.00 13.05 C ATOM 391 O SER A 27 -22.396 14.299 8.045 1.00 33.04 O ATOM 392 CB SER A 27 -25.491 13.424 7.894 1.00 4.33 C ATOM 393 OG SER A 27 -24.713 12.484 8.631 1.00 0.23 O ATOM 0 H SER A 27 -23.087 13.630 5.939 1.00 13.12 H new ATOM 0 HA SER A 27 -25.236 15.276 6.859 1.00 34.11 H new ATOM 0 HB2 SER A 27 -26.149 13.964 8.575 1.00 4.33 H new ATOM 0 HB3 SER A 27 -26.130 12.892 7.189 1.00 4.33 H new ATOM 0 HG SER A 27 -25.308 11.865 9.103 1.00 0.23 H new ATOM 399 N ARG A 28 -23.729 15.992 8.735 1.00 70.33 N ATOM 400 CA ARG A 28 -22.730 16.563 9.623 1.00 43.53 C ATOM 401 C ARG A 28 -23.379 17.574 10.570 1.00 22.32 C ATOM 402 O ARG A 28 -24.247 18.345 10.162 1.00 72.04 O ATOM 403 CB ARG A 28 -21.620 17.256 8.831 1.00 60.53 C ATOM 404 CG ARG A 28 -22.115 18.573 8.231 1.00 63.52 C ATOM 405 CD ARG A 28 -21.966 19.722 9.230 1.00 24.21 C ATOM 406 NE ARG A 28 -23.230 20.486 9.316 1.00 52.41 N ATOM 407 CZ ARG A 28 -23.654 21.360 8.378 1.00 1.45 C ATOM 408 NH1 ARG A 28 -22.913 21.588 7.272 1.00 72.51 N ATOM 409 NH2 ARG A 28 -24.800 21.987 8.558 1.00 75.44 N ATOM 0 H ARG A 28 -24.618 16.492 8.715 1.00 70.33 H new ATOM 0 HA ARG A 28 -22.294 15.747 10.199 1.00 43.53 H new ATOM 0 HB2 ARG A 28 -20.768 17.447 9.483 1.00 60.53 H new ATOM 0 HB3 ARG A 28 -21.271 16.598 8.035 1.00 60.53 H new ATOM 0 HG2 ARG A 28 -21.552 18.799 7.326 1.00 63.52 H new ATOM 0 HG3 ARG A 28 -23.161 18.473 7.939 1.00 63.52 H new ATOM 0 HD2 ARG A 28 -21.702 19.329 10.212 1.00 24.21 H new ATOM 0 HD3 ARG A 28 -21.154 20.380 8.921 1.00 24.21 H new ATOM 0 HE ARG A 28 -23.819 20.343 10.136 1.00 52.41 H new ATOM 0 HH11 ARG A 28 -22.028 21.099 7.142 1.00 72.51 H new ATOM 0 HH12 ARG A 28 -23.239 22.249 6.567 1.00 72.51 H new ATOM 0 HH21 ARG A 28 -25.353 21.809 9.397 1.00 75.44 H new ATOM 0 HH22 ARG A 28 -25.134 22.650 7.859 1.00 75.44 H new ATOM 422 N ASP A 29 -22.935 17.539 11.818 1.00 43.15 N ATOM 423 CA ASP A 29 -23.462 18.443 12.826 1.00 14.34 C ATOM 424 C ASP A 29 -22.538 18.434 14.045 1.00 64.13 C ATOM 425 O ASP A 29 -22.195 19.489 14.577 1.00 34.24 O ATOM 426 CB ASP A 29 -24.854 18.005 13.284 1.00 21.22 C ATOM 427 CG ASP A 29 -26.016 18.642 12.520 1.00 54.34 C ATOM 428 OD1 ASP A 29 -26.747 17.961 11.785 1.00 54.13 O ATOM 429 OD2 ASP A 29 -26.161 19.911 12.704 1.00 74.13 O ATOM 0 H ASP A 29 -22.216 16.898 12.154 1.00 43.15 H new ATOM 0 HA ASP A 29 -23.524 19.439 12.388 1.00 14.34 H new ATOM 0 HB2 ASP A 29 -24.927 16.922 13.189 1.00 21.22 H new ATOM 0 HB3 ASP A 29 -24.962 18.240 14.343 1.00 21.22 H new ATOM 435 N TYR A 30 -22.161 17.231 14.454 1.00 41.51 N ATOM 436 CA TYR A 30 -21.284 17.070 15.600 1.00 11.53 C ATOM 437 C TYR A 30 -19.824 16.942 15.160 1.00 53.13 C ATOM 438 O TYR A 30 -19.545 16.544 14.031 1.00 73.45 O ATOM 439 CB TYR A 30 -21.714 15.770 16.282 1.00 62.12 C ATOM 440 CG TYR A 30 -22.523 15.978 17.564 1.00 0.24 C ATOM 441 CD1 TYR A 30 -22.054 16.825 18.547 1.00 44.31 C ATOM 442 CD2 TYR A 30 -23.723 15.318 17.737 1.00 52.24 C ATOM 443 CE1 TYR A 30 -22.816 17.021 19.753 1.00 70.11 C ATOM 444 CE2 TYR A 30 -24.485 15.513 18.943 1.00 64.24 C ATOM 445 CZ TYR A 30 -23.994 16.355 19.891 1.00 33.21 C ATOM 446 OH TYR A 30 -24.713 16.540 21.031 1.00 50.52 O ATOM 0 H TYR A 30 -22.448 16.358 14.011 1.00 41.51 H new ATOM 0 HA TYR A 30 -21.356 17.933 16.262 1.00 11.53 H new ATOM 0 HB2 TYR A 30 -22.308 15.183 15.581 1.00 62.12 H new ATOM 0 HB3 TYR A 30 -20.826 15.184 16.516 1.00 62.12 H new ATOM 0 HD1 TYR A 30 -21.115 17.341 18.412 1.00 44.31 H new ATOM 0 HD2 TYR A 30 -24.090 14.655 16.968 1.00 52.24 H new ATOM 0 HE1 TYR A 30 -22.460 17.682 20.530 1.00 70.11 H new ATOM 0 HE2 TYR A 30 -25.425 15.002 19.091 1.00 64.24 H new ATOM 0 HH TYR A 30 -25.532 16.003 20.992 1.00 50.52 H new ATOM 456 N ASN A 31 -18.931 17.289 16.076 1.00 24.23 N ATOM 457 CA ASN A 31 -17.506 17.218 15.797 1.00 24.22 C ATOM 458 C ASN A 31 -16.900 16.039 16.560 1.00 75.13 C ATOM 459 O ASN A 31 -16.130 16.233 17.499 1.00 72.02 O ATOM 460 CB ASN A 31 -16.792 18.492 16.250 1.00 4.34 C ATOM 461 CG ASN A 31 -17.406 19.729 15.592 1.00 24.52 C ATOM 462 OD1 ASN A 31 -17.133 20.056 14.449 1.00 4.53 O ATOM 463 ND2 ASN A 31 -18.250 20.396 16.374 1.00 11.34 N ATOM 0 H ASN A 31 -19.166 17.620 17.012 1.00 24.23 H new ATOM 0 HA ASN A 31 -17.378 17.097 14.721 1.00 24.22 H new ATOM 0 HB2 ASN A 31 -16.856 18.583 17.334 1.00 4.34 H new ATOM 0 HB3 ASN A 31 -15.734 18.429 15.998 1.00 4.34 H new ATOM 0 HD21 ASN A 31 -18.713 21.236 16.026 1.00 11.34 H new ATOM 0 HD22 ASN A 31 -18.435 20.068 17.322 1.00 11.34 H new ATOM 470 N LYS A 32 -17.270 14.842 16.128 1.00 20.01 N ATOM 471 CA LYS A 32 -16.772 13.631 16.759 1.00 20.33 C ATOM 472 C LYS A 32 -17.037 13.699 18.263 1.00 41.32 C ATOM 473 O LYS A 32 -17.637 12.790 18.834 1.00 2.20 O ATOM 474 CB LYS A 32 -15.300 13.408 16.403 1.00 1.13 C ATOM 475 CG LYS A 32 -15.165 12.557 15.139 1.00 15.21 C ATOM 476 CD LYS A 32 -13.808 12.783 14.469 1.00 71.15 C ATOM 477 CE LYS A 32 -12.735 11.882 15.085 1.00 1.35 C ATOM 478 NZ LYS A 32 -12.121 11.025 14.048 1.00 64.44 N ATOM 0 H LYS A 32 -17.909 14.685 15.349 1.00 20.01 H new ATOM 0 HA LYS A 32 -17.304 12.758 16.381 1.00 20.33 H new ATOM 0 HB2 LYS A 32 -14.809 14.369 16.253 1.00 1.13 H new ATOM 0 HB3 LYS A 32 -14.792 12.917 17.233 1.00 1.13 H new ATOM 0 HG2 LYS A 32 -15.279 11.503 15.392 1.00 15.21 H new ATOM 0 HG3 LYS A 32 -15.965 12.806 14.442 1.00 15.21 H new ATOM 0 HD2 LYS A 32 -13.888 12.581 13.401 1.00 71.15 H new ATOM 0 HD3 LYS A 32 -13.516 13.828 14.575 1.00 71.15 H new ATOM 0 HE2 LYS A 32 -11.968 12.493 15.561 1.00 1.35 H new ATOM 0 HE3 LYS A 32 -13.177 11.261 15.864 1.00 1.35 H new ATOM 0 HZ1 LYS A 32 -11.395 10.420 14.483 1.00 64.44 H new ATOM 0 HZ2 LYS A 32 -12.853 10.429 13.612 1.00 64.44 H new ATOM 0 HZ3 LYS A 32 -11.682 11.623 13.319 1.00 64.44 H new TER 491 LYS A 32