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+ 178:sc= -0.184 (180deg=-0.241) 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= -0.9! X(o=-0.9!,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 USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 ASN : amide:sc= -0.033 K(o=-0.033,f=-1) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 1.996 -5.175 1.963 1.00 11.00 N ATOM 2 CA ARG A 1 1.568 -6.462 2.483 1.00 3.05 C ATOM 3 C ARG A 1 0.593 -6.267 3.646 1.00 62.23 C ATOM 4 O ARG A 1 0.206 -7.232 4.304 1.00 11.32 O ATOM 5 CB ARG A 1 2.763 -7.288 2.961 1.00 63.51 C ATOM 6 CG ARG A 1 2.462 -8.786 2.884 1.00 15.45 C ATOM 7 CD ARG A 1 3.503 -9.513 2.031 1.00 74.13 C ATOM 8 NE ARG A 1 3.453 -10.967 2.300 1.00 4.54 N ATOM 9 CZ ARG A 1 4.284 -11.870 1.738 1.00 42.31 C ATOM 10 NH1 ARG A 1 5.240 -11.474 0.870 1.00 24.14 N ATOM 11 NH2 ARG A 1 4.150 -13.145 2.050 1.00 61.35 N ATOM 0 H1 ARG A 1 2.683 -5.322 1.196 1.00 11.00 H new ATOM 0 H2 ARG A 1 1.172 -4.658 1.595 1.00 11.00 H new ATOM 0 H3 ARG A 1 2.439 -4.623 2.725 1.00 11.00 H new ATOM 0 HA ARG A 1 1.071 -6.998 1.674 1.00 3.05 H new ATOM 0 HB2 ARG A 1 3.636 -7.057 2.351 1.00 63.51 H new ATOM 0 HB3 ARG A 1 3.010 -7.016 3.987 1.00 63.51 H new ATOM 0 HG2 ARG A 1 2.450 -9.210 3.888 1.00 15.45 H new ATOM 0 HG3 ARG A 1 1.469 -8.939 2.461 1.00 15.45 H new ATOM 0 HD2 ARG A 1 3.315 -9.324 0.974 1.00 74.13 H new ATOM 0 HD3 ARG A 1 4.499 -9.128 2.252 1.00 74.13 H new ATOM 0 HE ARG A 1 2.746 -11.309 2.951 1.00 4.54 H new ATOM 0 HH11 ARG A 1 5.338 -10.486 0.635 1.00 24.14 H new ATOM 0 HH12 ARG A 1 5.864 -12.163 0.450 1.00 24.14 H new ATOM 0 HH21 ARG A 1 3.426 -13.436 2.707 1.00 61.35 H new ATOM 0 HH22 ARG A 1 4.770 -13.840 1.634 1.00 61.35 H new ATOM 24 N ARG A 2 0.226 -5.014 3.864 1.00 41.43 N ATOM 25 CA ARG A 2 -0.696 -4.680 4.936 1.00 63.22 C ATOM 26 C ARG A 2 -1.887 -3.893 4.387 1.00 1.13 C ATOM 27 O ARG A 2 -2.416 -3.010 5.060 1.00 64.44 O ATOM 28 CB ARG A 2 -0.004 -3.853 6.021 1.00 43.10 C ATOM 29 CG ARG A 2 1.085 -2.962 5.420 1.00 31.32 C ATOM 30 CD ARG A 2 0.472 -1.840 4.580 1.00 40.13 C ATOM 31 NE ARG A 2 1.262 -0.598 4.741 1.00 73.30 N ATOM 32 CZ ARG A 2 1.166 0.228 5.803 1.00 61.02 C ATOM 33 NH1 ARG A 2 0.310 -0.048 6.811 1.00 71.34 N ATOM 34 NH2 ARG A 2 1.920 1.310 5.844 1.00 73.11 N ATOM 0 H ARG A 2 0.550 -4.217 3.317 1.00 41.43 H new ATOM 0 HA ARG A 2 -1.045 -5.615 5.375 1.00 63.22 H new ATOM 0 HB2 ARG A 2 -0.739 -3.236 6.538 1.00 43.10 H new ATOM 0 HB3 ARG A 2 0.434 -4.517 6.766 1.00 43.10 H new ATOM 0 HG2 ARG A 2 1.692 -2.534 6.218 1.00 31.32 H new ATOM 0 HG3 ARG A 2 1.751 -3.563 4.801 1.00 31.32 H new ATOM 0 HD2 ARG A 2 0.448 -2.132 3.530 1.00 40.13 H new ATOM 0 HD3 ARG A 2 -0.560 -1.667 4.886 1.00 40.13 H new ATOM 0 HE ARG A 2 1.920 -0.351 4.002 1.00 73.30 H new ATOM 0 HH11 ARG A 2 -0.270 -0.886 6.773 1.00 71.34 H new ATOM 0 HH12 ARG A 2 0.244 0.582 7.611 1.00 71.34 H new ATOM 0 HH21 ARG A 2 2.564 1.512 5.079 1.00 73.11 H new ATOM 0 HH22 ARG A 2 1.859 1.944 6.640 1.00 73.11 H new ATOM 47 N SER A 3 -2.275 -4.241 3.168 1.00 44.33 N ATOM 48 CA SER A 3 -3.394 -3.578 2.521 1.00 53.52 C ATOM 49 C SER A 3 -4.712 -4.053 3.136 1.00 64.14 C ATOM 50 O SER A 3 -5.749 -3.416 2.959 1.00 44.14 O ATOM 51 CB SER A 3 -3.389 -3.835 1.013 1.00 21.51 C ATOM 52 OG SER A 3 -2.457 -2.999 0.331 1.00 64.01 O ATOM 0 H SER A 3 -1.834 -4.974 2.612 1.00 44.33 H new ATOM 0 HA SER A 3 -3.293 -2.504 2.680 1.00 53.52 H new ATOM 0 HB2 SER A 3 -3.144 -4.880 0.824 1.00 21.51 H new ATOM 0 HB3 SER A 3 -4.389 -3.665 0.613 1.00 21.51 H new ATOM 0 HG SER A 3 -2.483 -3.195 -0.629 1.00 64.01 H new ATOM 58 N ARG A 4 -4.628 -5.168 3.846 1.00 13.22 N ATOM 59 CA ARG A 4 -5.801 -5.737 4.488 1.00 4.11 C ATOM 60 C ARG A 4 -6.071 -5.032 5.819 1.00 41.40 C ATOM 61 O ARG A 4 -7.113 -5.243 6.438 1.00 54.52 O ATOM 62 CB ARG A 4 -5.620 -7.234 4.741 1.00 61.45 C ATOM 63 CG ARG A 4 -5.806 -8.034 3.449 1.00 71.32 C ATOM 64 CD ARG A 4 -5.593 -9.529 3.694 1.00 31.44 C ATOM 65 NE ARG A 4 -6.785 -10.109 4.353 1.00 64.34 N ATOM 66 CZ ARG A 4 -6.968 -10.144 5.690 1.00 31.53 C ATOM 67 NH1 ARG A 4 -6.036 -9.631 6.523 1.00 12.51 N ATOM 68 NH2 ARG A 4 -8.070 -10.686 6.171 1.00 73.10 N ATOM 0 H ARG A 4 -3.766 -5.693 3.991 1.00 13.22 H new ATOM 0 HA ARG A 4 -6.648 -5.594 3.817 1.00 4.11 H new ATOM 0 HB2 ARG A 4 -4.626 -7.420 5.149 1.00 61.45 H new ATOM 0 HB3 ARG A 4 -6.339 -7.570 5.488 1.00 61.45 H new ATOM 0 HG2 ARG A 4 -6.808 -7.866 3.054 1.00 71.32 H new ATOM 0 HG3 ARG A 4 -5.103 -7.682 2.695 1.00 71.32 H new ATOM 0 HD2 ARG A 4 -5.406 -10.038 2.748 1.00 31.44 H new ATOM 0 HD3 ARG A 4 -4.712 -9.682 4.317 1.00 31.44 H new ATOM 0 HE ARG A 4 -7.513 -10.507 3.760 1.00 64.34 H new ATOM 0 HH11 ARG A 4 -5.187 -9.213 6.143 1.00 12.51 H new ATOM 0 HH12 ARG A 4 -6.182 -9.661 7.532 1.00 12.51 H new ATOM 0 HH21 ARG A 4 -8.769 -11.071 5.535 1.00 73.10 H new ATOM 0 HH22 ARG A 4 -8.224 -10.720 7.179 1.00 73.10 H new ATOM 81 N LYS A 5 -5.114 -4.208 6.222 1.00 31.13 N ATOM 82 CA LYS A 5 -5.235 -3.471 7.468 1.00 25.30 C ATOM 83 C LYS A 5 -5.812 -2.083 7.180 1.00 52.43 C ATOM 84 O LYS A 5 -6.348 -1.432 8.075 1.00 44.23 O ATOM 85 CB LYS A 5 -3.894 -3.441 8.204 1.00 65.21 C ATOM 86 CG LYS A 5 -4.070 -3.812 9.678 1.00 51.12 C ATOM 87 CD LYS A 5 -2.720 -3.875 10.393 1.00 42.22 C ATOM 88 CE LYS A 5 -1.990 -5.181 10.071 1.00 72.30 C ATOM 89 NZ LYS A 5 -0.646 -4.901 9.518 1.00 50.31 N ATOM 0 H LYS A 5 -4.251 -4.035 5.707 1.00 31.13 H new ATOM 0 HA LYS A 5 -5.930 -3.971 8.142 1.00 25.30 H new ATOM 0 HB2 LYS A 5 -3.200 -4.135 7.731 1.00 65.21 H new ATOM 0 HB3 LYS A 5 -3.454 -2.447 8.125 1.00 65.21 H new ATOM 0 HG2 LYS A 5 -4.711 -3.078 10.167 1.00 51.12 H new ATOM 0 HG3 LYS A 5 -4.572 -4.776 9.756 1.00 51.12 H new ATOM 0 HD2 LYS A 5 -2.105 -3.027 10.092 1.00 42.22 H new ATOM 0 HD3 LYS A 5 -2.870 -3.794 11.470 1.00 42.22 H new ATOM 0 HE2 LYS A 5 -1.900 -5.786 10.973 1.00 72.30 H new ATOM 0 HE3 LYS A 5 -2.571 -5.762 9.355 1.00 72.30 H new ATOM 0 HZ1 LYS A 5 -0.164 -5.798 9.305 1.00 50.31 H new ATOM 0 HZ2 LYS A 5 -0.739 -4.342 8.646 1.00 50.31 H new ATOM 0 HZ3 LYS A 5 -0.089 -4.366 10.214 1.00 50.31 H new ATOM 102 N ASN A 6 -5.679 -1.670 5.927 1.00 23.22 N ATOM 103 CA ASN A 6 -6.180 -0.372 5.511 1.00 41.53 C ATOM 104 C ASN A 6 -5.565 -0.002 4.160 1.00 3.14 C ATOM 105 O ASN A 6 -4.346 -0.029 4.001 1.00 51.33 O ATOM 106 CB ASN A 6 -5.797 0.715 6.517 1.00 43.31 C ATOM 107 CG ASN A 6 -7.041 1.311 7.180 1.00 34.01 C ATOM 108 OD1 ASN A 6 -7.166 2.512 7.358 1.00 44.12 O ATOM 109 ND2 ASN A 6 -7.951 0.408 7.533 1.00 51.31 N ATOM 0 H ASN A 6 -5.232 -2.212 5.188 1.00 23.22 H new ATOM 0 HA ASN A 6 -7.266 -0.436 5.445 1.00 41.53 H new ATOM 0 HB2 ASN A 6 -5.140 0.295 7.279 1.00 43.31 H new ATOM 0 HB3 ASN A 6 -5.237 1.502 6.012 1.00 43.31 H new ATOM 0 HD21 ASN A 6 -8.817 0.705 7.982 1.00 51.31 H new ATOM 0 HD22 ASN A 6 -7.783 -0.582 7.355 1.00 51.31 H new ATOM 116 N GLY A 7 -6.437 0.334 3.220 1.00 4.03 N ATOM 117 CA GLY A 7 -5.993 0.708 1.888 1.00 10.12 C ATOM 118 C GLY A 7 -7.049 0.353 0.839 1.00 55.24 C ATOM 119 O GLY A 7 -7.411 -0.813 0.687 1.00 35.53 O ATOM 0 H GLY A 7 -7.448 0.355 3.355 1.00 4.03 H new ATOM 0 HA2 GLY A 7 -5.789 1.778 1.856 1.00 10.12 H new ATOM 0 HA3 GLY A 7 -5.058 0.198 1.656 1.00 10.12 H new ATOM 123 N ILE A 8 -7.515 1.380 0.143 1.00 13.44 N ATOM 124 CA ILE A 8 -8.522 1.190 -0.887 1.00 34.31 C ATOM 125 C ILE A 8 -9.913 1.262 -0.253 1.00 71.33 C ATOM 126 O ILE A 8 -10.916 1.352 -0.959 1.00 42.31 O ATOM 127 CB ILE A 8 -8.263 -0.106 -1.658 1.00 64.54 C ATOM 128 CG1 ILE A 8 -8.386 0.119 -3.166 1.00 4.34 C ATOM 129 CG2 ILE A 8 -9.182 -1.227 -1.168 1.00 1.41 C ATOM 130 CD1 ILE A 8 -7.367 1.152 -3.652 1.00 60.33 C ATOM 0 H ILE A 8 -7.214 2.346 0.272 1.00 13.44 H new ATOM 0 HA ILE A 8 -8.466 1.989 -1.626 1.00 34.31 H new ATOM 0 HB ILE A 8 -7.238 -0.421 -1.463 1.00 64.54 H new ATOM 0 HG12 ILE A 8 -8.232 -0.824 -3.691 1.00 4.34 H new ATOM 0 HG13 ILE A 8 -9.394 0.457 -3.406 1.00 4.34 H new ATOM 0 HG21 ILE A 8 -8.978 -2.137 -1.732 1.00 1.41 H new ATOM 0 HG22 ILE A 8 -9.002 -1.408 -0.108 1.00 1.41 H new ATOM 0 HG23 ILE A 8 -10.222 -0.935 -1.314 1.00 1.41 H new ATOM 0 HD11 ILE A 8 -7.476 1.293 -4.727 1.00 60.33 H new ATOM 0 HD12 ILE A 8 -7.539 2.100 -3.143 1.00 60.33 H new ATOM 0 HD13 ILE A 8 -6.359 0.800 -3.433 1.00 60.33 H new ATOM 142 N GLY A 9 -9.928 1.220 1.071 1.00 23.40 N ATOM 143 CA GLY A 9 -11.179 1.279 1.807 1.00 64.01 C ATOM 144 C GLY A 9 -11.302 2.597 2.573 1.00 23.31 C ATOM 145 O GLY A 9 -12.375 2.931 3.074 1.00 23.42 O ATOM 0 H GLY A 9 -9.094 1.146 1.653 1.00 23.40 H new ATOM 0 HA2 GLY A 9 -12.016 1.176 1.117 1.00 64.01 H new ATOM 0 HA3 GLY A 9 -11.235 0.443 2.504 1.00 64.01 H new ATOM 149 N TYR A 10 -10.189 3.312 2.642 1.00 32.14 N ATOM 150 CA TYR A 10 -10.158 4.586 3.338 1.00 31.33 C ATOM 151 C TYR A 10 -10.932 5.654 2.563 1.00 62.51 C ATOM 152 O TYR A 10 -11.680 6.434 3.152 1.00 4.42 O ATOM 153 CB TYR A 10 -8.685 4.994 3.409 1.00 75.02 C ATOM 154 CG TYR A 10 -8.220 5.854 2.232 1.00 35.32 C ATOM 155 CD1 TYR A 10 -8.680 7.148 2.100 1.00 52.11 C ATOM 156 CD2 TYR A 10 -7.339 5.336 1.305 1.00 11.53 C ATOM 157 CE1 TYR A 10 -8.242 7.959 0.993 1.00 55.12 C ATOM 158 CE2 TYR A 10 -6.901 6.146 0.197 1.00 34.52 C ATOM 159 CZ TYR A 10 -7.375 7.417 0.097 1.00 42.22 C ATOM 160 OH TYR A 10 -6.961 8.182 -0.949 1.00 65.41 O ATOM 0 H TYR A 10 -9.301 3.032 2.226 1.00 32.14 H new ATOM 0 HA TYR A 10 -10.615 4.494 4.323 1.00 31.33 H new ATOM 0 HB2 TYR A 10 -8.515 5.542 4.336 1.00 75.02 H new ATOM 0 HB3 TYR A 10 -8.071 4.094 3.453 1.00 75.02 H new ATOM 0 HD1 TYR A 10 -9.369 7.553 2.827 1.00 52.11 H new ATOM 0 HD2 TYR A 10 -6.978 4.324 1.410 1.00 11.53 H new ATOM 0 HE1 TYR A 10 -8.594 8.973 0.878 1.00 55.12 H new ATOM 0 HE2 TYR A 10 -6.213 5.753 -0.537 1.00 34.52 H new ATOM 0 HH TYR A 10 -6.343 7.666 -1.507 1.00 65.41 H new ATOM 170 N ALA A 11 -10.728 5.654 1.254 1.00 62.43 N ATOM 171 CA ALA A 11 -11.398 6.614 0.393 1.00 51.34 C ATOM 172 C ALA A 11 -12.909 6.521 0.611 1.00 31.44 C ATOM 173 O ALA A 11 -13.576 7.536 0.799 1.00 51.04 O ATOM 174 CB ALA A 11 -11.002 6.356 -1.063 1.00 34.10 C ATOM 0 H ALA A 11 -10.109 5.005 0.769 1.00 62.43 H new ATOM 0 HA ALA A 11 -11.092 7.631 0.640 1.00 51.34 H new ATOM 0 HB1 ALA A 11 -11.504 7.076 -1.710 1.00 34.10 H new ATOM 0 HB2 ALA A 11 -9.923 6.463 -1.171 1.00 34.10 H new ATOM 0 HB3 ALA A 11 -11.297 5.346 -1.347 1.00 34.10 H new ATOM 180 N ILE A 12 -13.405 5.292 0.579 1.00 10.41 N ATOM 181 CA ILE A 12 -14.825 5.053 0.772 1.00 0.11 C ATOM 182 C ILE A 12 -15.192 5.337 2.229 1.00 73.14 C ATOM 183 O ILE A 12 -16.307 5.770 2.519 1.00 4.51 O ATOM 184 CB ILE A 12 -15.199 3.644 0.307 1.00 54.43 C ATOM 185 CG1 ILE A 12 -16.542 3.648 -0.427 1.00 15.21 C ATOM 186 CG2 ILE A 12 -15.188 2.659 1.477 1.00 35.32 C ATOM 187 CD1 ILE A 12 -17.666 4.131 0.492 1.00 12.32 C ATOM 0 H ILE A 12 -12.848 4.452 0.422 1.00 10.41 H new ATOM 0 HA ILE A 12 -15.413 5.734 0.156 1.00 0.11 H new ATOM 0 HB ILE A 12 -14.444 3.307 -0.404 1.00 54.43 H new ATOM 0 HG12 ILE A 12 -16.480 4.294 -1.303 1.00 15.21 H new ATOM 0 HG13 ILE A 12 -16.767 2.644 -0.787 1.00 15.21 H new ATOM 0 HG21 ILE A 12 -15.457 1.665 1.119 1.00 35.32 H new ATOM 0 HG22 ILE A 12 -14.191 2.628 1.917 1.00 35.32 H new ATOM 0 HG23 ILE A 12 -15.908 2.980 2.230 1.00 35.32 H new ATOM 0 HD11 ILE A 12 -18.610 4.125 -0.053 1.00 12.32 H new ATOM 0 HD12 ILE A 12 -17.741 3.469 1.354 1.00 12.32 H new ATOM 0 HD13 ILE A 12 -17.449 5.144 0.830 1.00 12.32 H new ATOM 199 N GLY A 13 -14.234 5.083 3.109 1.00 42.02 N ATOM 200 CA GLY A 13 -14.444 5.305 4.529 1.00 33.53 C ATOM 201 C GLY A 13 -14.545 6.800 4.841 1.00 10.52 C ATOM 202 O GLY A 13 -15.193 7.193 5.810 1.00 23.01 O ATOM 0 H GLY A 13 -13.310 4.725 2.865 1.00 42.02 H new ATOM 0 HA2 GLY A 13 -15.356 4.801 4.849 1.00 33.53 H new ATOM 0 HA3 GLY A 13 -13.622 4.866 5.095 1.00 33.53 H new ATOM 206 N TYR A 14 -13.897 7.592 4.000 1.00 14.02 N ATOM 207 CA TYR A 14 -13.906 9.035 4.173 1.00 70.43 C ATOM 208 C TYR A 14 -15.273 9.621 3.814 1.00 14.24 C ATOM 209 O TYR A 14 -15.865 10.354 4.605 1.00 60.31 O ATOM 210 CB TYR A 14 -12.858 9.583 3.202 1.00 14.31 C ATOM 211 CG TYR A 14 -13.084 11.042 2.802 1.00 4.42 C ATOM 212 CD1 TYR A 14 -12.679 12.059 3.644 1.00 41.55 C ATOM 213 CD2 TYR A 14 -13.693 11.342 1.600 1.00 53.34 C ATOM 214 CE1 TYR A 14 -12.890 13.432 3.266 1.00 55.51 C ATOM 215 CE2 TYR A 14 -13.905 12.716 1.224 1.00 41.30 C ATOM 216 CZ TYR A 14 -13.493 13.693 2.076 1.00 42.45 C ATOM 217 OH TYR A 14 -13.695 14.990 1.720 1.00 60.40 O ATOM 0 H TYR A 14 -13.362 7.262 3.197 1.00 14.02 H new ATOM 0 HA TYR A 14 -13.694 9.299 5.209 1.00 70.43 H new ATOM 0 HB2 TYR A 14 -11.872 9.490 3.657 1.00 14.31 H new ATOM 0 HB3 TYR A 14 -12.853 8.967 2.303 1.00 14.31 H new ATOM 0 HD1 TYR A 14 -12.204 11.824 4.585 1.00 41.55 H new ATOM 0 HD2 TYR A 14 -14.010 10.547 0.942 1.00 53.34 H new ATOM 0 HE1 TYR A 14 -12.576 14.237 3.914 1.00 55.51 H new ATOM 0 HE2 TYR A 14 -14.380 12.965 0.287 1.00 41.30 H new ATOM 0 HH TYR A 14 -14.134 15.024 0.845 1.00 60.40 H new ATOM 227 N ALA A 15 -15.735 9.276 2.622 1.00 33.33 N ATOM 228 CA ALA A 15 -17.021 9.759 2.148 1.00 61.23 C ATOM 229 C ALA A 15 -18.139 9.070 2.931 1.00 51.23 C ATOM 230 O ALA A 15 -19.024 9.733 3.471 1.00 13.42 O ATOM 231 CB ALA A 15 -17.132 9.521 0.641 1.00 42.44 C ATOM 0 H ALA A 15 -15.242 8.667 1.969 1.00 33.33 H new ATOM 0 HA ALA A 15 -17.114 10.832 2.316 1.00 61.23 H new ATOM 0 HB1 ALA A 15 -18.097 9.883 0.286 1.00 42.44 H new ATOM 0 HB2 ALA A 15 -16.332 10.056 0.128 1.00 42.44 H new ATOM 0 HB3 ALA A 15 -17.046 8.454 0.434 1.00 42.44 H new ATOM 237 N PHE A 16 -18.064 7.748 2.971 1.00 72.32 N ATOM 238 CA PHE A 16 -19.059 6.962 3.679 1.00 10.04 C ATOM 239 C PHE A 16 -19.026 7.259 5.179 1.00 61.43 C ATOM 240 O PHE A 16 -20.044 7.620 5.768 1.00 11.24 O ATOM 241 CB PHE A 16 -18.709 5.489 3.455 1.00 75.50 C ATOM 242 CG PHE A 16 -19.832 4.519 3.823 1.00 65.01 C ATOM 243 CD1 PHE A 16 -20.964 4.982 4.419 1.00 2.10 C ATOM 244 CD2 PHE A 16 -19.701 3.192 3.554 1.00 14.42 C ATOM 245 CE1 PHE A 16 -22.007 4.083 4.760 1.00 4.54 C ATOM 246 CE2 PHE A 16 -20.744 2.291 3.896 1.00 32.25 C ATOM 247 CZ PHE A 16 -21.876 2.756 4.492 1.00 75.03 C ATOM 0 H PHE A 16 -17.328 7.201 2.524 1.00 72.32 H new ATOM 0 HA PHE A 16 -20.056 7.204 3.309 1.00 10.04 H new ATOM 0 HB2 PHE A 16 -18.447 5.344 2.407 1.00 75.50 H new ATOM 0 HB3 PHE A 16 -17.824 5.243 4.042 1.00 75.50 H new ATOM 0 HD1 PHE A 16 -21.069 6.035 4.633 1.00 2.10 H new ATOM 0 HD2 PHE A 16 -18.803 2.823 3.080 1.00 14.42 H new ATOM 0 HE1 PHE A 16 -22.905 4.452 5.232 1.00 4.54 H new ATOM 0 HE2 PHE A 16 -20.639 1.237 3.683 1.00 32.25 H new ATOM 0 HZ PHE A 16 -22.670 2.071 4.752 1.00 75.03 H new ATOM 257 N GLY A 17 -17.844 7.095 5.757 1.00 31.25 N ATOM 258 CA GLY A 17 -17.665 7.341 7.177 1.00 1.51 C ATOM 259 C GLY A 17 -18.015 8.788 7.532 1.00 71.55 C ATOM 260 O GLY A 17 -18.297 9.097 8.689 1.00 12.31 O ATOM 0 H GLY A 17 -17.001 6.795 5.267 1.00 31.25 H new ATOM 0 HA2 GLY A 17 -18.294 6.660 7.750 1.00 1.51 H new ATOM 0 HA3 GLY A 17 -16.633 7.133 7.458 1.00 1.51 H new ATOM 264 N ALA A 18 -17.986 9.636 6.514 1.00 10.12 N ATOM 265 CA ALA A 18 -18.297 11.043 6.704 1.00 31.33 C ATOM 266 C ALA A 18 -19.802 11.203 6.928 1.00 53.22 C ATOM 267 O ALA A 18 -20.227 11.844 7.888 1.00 31.25 O ATOM 268 CB ALA A 18 -17.799 11.843 5.499 1.00 62.04 C ATOM 0 H ALA A 18 -17.752 9.376 5.556 1.00 10.12 H new ATOM 0 HA ALA A 18 -17.789 11.432 7.587 1.00 31.33 H new ATOM 0 HB1 ALA A 18 -18.032 12.898 5.641 1.00 62.04 H new ATOM 0 HB2 ALA A 18 -16.720 11.720 5.401 1.00 62.04 H new ATOM 0 HB3 ALA A 18 -18.289 11.482 4.595 1.00 62.04 H new ATOM 274 N VAL A 19 -20.569 10.608 6.025 1.00 75.24 N ATOM 275 CA VAL A 19 -22.018 10.676 6.112 1.00 21.44 C ATOM 276 C VAL A 19 -22.486 9.927 7.362 1.00 20.13 C ATOM 277 O VAL A 19 -23.445 10.336 8.012 1.00 40.13 O ATOM 278 CB VAL A 19 -22.645 10.139 4.824 1.00 35.54 C ATOM 279 CG1 VAL A 19 -22.289 11.027 3.630 1.00 33.10 C ATOM 280 CG2 VAL A 19 -22.227 8.689 4.573 1.00 4.32 C ATOM 0 H VAL A 19 -20.214 10.077 5.230 1.00 75.24 H new ATOM 0 HA VAL A 19 -22.346 11.711 6.211 1.00 21.44 H new ATOM 0 HB VAL A 19 -23.728 10.158 4.945 1.00 35.54 H new ATOM 0 HG11 VAL A 19 -22.747 10.623 2.727 1.00 33.10 H new ATOM 0 HG12 VAL A 19 -22.660 12.037 3.804 1.00 33.10 H new ATOM 0 HG13 VAL A 19 -21.206 11.054 3.507 1.00 33.10 H new ATOM 0 HG21 VAL A 19 -22.687 8.332 3.651 1.00 4.32 H new ATOM 0 HG22 VAL A 19 -21.142 8.634 4.483 1.00 4.32 H new ATOM 0 HG23 VAL A 19 -22.554 8.067 5.406 1.00 4.32 H new ATOM 290 N GLU A 20 -21.784 8.842 7.660 1.00 53.44 N ATOM 291 CA GLU A 20 -22.116 8.032 8.819 1.00 24.40 C ATOM 292 C GLU A 20 -21.822 8.804 10.107 1.00 34.13 C ATOM 293 O GLU A 20 -22.498 8.613 11.117 1.00 2.22 O ATOM 294 CB GLU A 20 -21.359 6.703 8.793 1.00 23.33 C ATOM 295 CG GLU A 20 -21.715 5.893 7.545 1.00 70.53 C ATOM 296 CD GLU A 20 -22.508 4.638 7.912 1.00 11.13 C ATOM 297 OE1 GLU A 20 -23.698 4.536 7.576 1.00 71.23 O ATOM 298 OE2 GLU A 20 -21.846 3.748 8.570 1.00 34.11 O ATOM 0 H GLU A 20 -20.987 8.506 7.119 1.00 53.44 H new ATOM 0 HA GLU A 20 -23.182 7.807 8.788 1.00 24.40 H new ATOM 0 HB2 GLU A 20 -20.286 6.891 8.815 1.00 23.33 H new ATOM 0 HB3 GLU A 20 -21.599 6.126 9.686 1.00 23.33 H new ATOM 0 HG2 GLU A 20 -22.299 6.509 6.862 1.00 70.53 H new ATOM 0 HG3 GLU A 20 -20.803 5.610 7.019 1.00 70.53 H new ATOM 306 N ARG A 21 -20.815 9.661 10.030 1.00 31.12 N ATOM 307 CA ARG A 21 -20.425 10.463 11.177 1.00 13.02 C ATOM 308 C ARG A 21 -21.626 11.246 11.711 1.00 41.42 C ATOM 309 O ARG A 21 -21.777 11.409 12.921 1.00 24.24 O ATOM 310 CB ARG A 21 -19.309 11.443 10.810 1.00 43.11 C ATOM 311 CG ARG A 21 -18.025 11.124 11.577 1.00 43.42 C ATOM 312 CD ARG A 21 -16.810 11.767 10.906 1.00 4.14 C ATOM 313 NE ARG A 21 -15.836 10.723 10.515 1.00 25.42 N ATOM 314 CZ ARG A 21 -14.630 10.981 9.966 1.00 62.14 C ATOM 315 NH1 ARG A 21 -14.240 12.252 9.735 1.00 72.23 N ATOM 316 NH2 ARG A 21 -13.839 9.971 9.655 1.00 31.42 N ATOM 0 H ARG A 21 -20.257 9.818 9.191 1.00 31.12 H new ATOM 0 HA ARG A 21 -20.058 9.784 11.947 1.00 13.02 H new ATOM 0 HB2 ARG A 21 -19.117 11.397 9.738 1.00 43.11 H new ATOM 0 HB3 ARG A 21 -19.627 12.462 11.033 1.00 43.11 H new ATOM 0 HG2 ARG A 21 -18.111 11.484 12.602 1.00 43.42 H new ATOM 0 HG3 ARG A 21 -17.887 10.044 11.629 1.00 43.42 H new ATOM 0 HD2 ARG A 21 -17.125 12.330 10.027 1.00 4.14 H new ATOM 0 HD3 ARG A 21 -16.341 12.477 11.588 1.00 4.14 H new ATOM 0 HE ARG A 21 -16.092 9.748 10.670 1.00 25.42 H new ATOM 0 HH11 ARG A 21 -14.858 13.027 9.976 1.00 72.23 H new ATOM 0 HH12 ARG A 21 -13.327 12.438 9.320 1.00 72.23 H new ATOM 0 HH21 ARG A 21 -14.142 9.013 9.830 1.00 31.42 H new ATOM 0 HH22 ARG A 21 -12.925 10.149 9.239 1.00 31.42 H new ATOM 329 N ALA A 22 -22.450 11.709 10.782 1.00 25.01 N ATOM 330 CA ALA A 22 -23.634 12.471 11.144 1.00 13.32 C ATOM 331 C ALA A 22 -24.639 11.545 11.833 1.00 3.22 C ATOM 332 O ALA A 22 -25.268 11.929 12.818 1.00 34.04 O ATOM 333 CB ALA A 22 -24.215 13.137 9.895 1.00 13.24 C ATOM 0 H ALA A 22 -22.321 11.571 9.780 1.00 25.01 H new ATOM 0 HA ALA A 22 -23.380 13.264 11.847 1.00 13.32 H new ATOM 0 HB1 ALA A 22 -25.103 13.708 10.167 1.00 13.24 H new ATOM 0 HB2 ALA A 22 -23.472 13.806 9.460 1.00 13.24 H new ATOM 0 HB3 ALA A 22 -24.485 12.372 9.167 1.00 13.24 H new ATOM 339 N VAL A 23 -24.760 10.345 11.286 1.00 25.41 N ATOM 340 CA VAL A 23 -25.680 9.362 11.835 1.00 13.32 C ATOM 341 C VAL A 23 -25.325 9.103 13.301 1.00 62.22 C ATOM 342 O VAL A 23 -26.150 8.597 14.062 1.00 41.33 O ATOM 343 CB VAL A 23 -25.658 8.091 10.983 1.00 61.24 C ATOM 344 CG1 VAL A 23 -26.408 6.953 11.676 1.00 13.45 C ATOM 345 CG2 VAL A 23 -26.231 8.357 9.589 1.00 40.44 C ATOM 0 H VAL A 23 -24.237 10.030 10.469 1.00 25.41 H new ATOM 0 HA VAL A 23 -26.703 9.739 11.808 1.00 13.32 H new ATOM 0 HB VAL A 23 -24.619 7.784 10.866 1.00 61.24 H new ATOM 0 HG11 VAL A 23 -26.377 6.062 11.049 1.00 13.45 H new ATOM 0 HG12 VAL A 23 -25.937 6.738 12.635 1.00 13.45 H new ATOM 0 HG13 VAL A 23 -27.445 7.246 11.838 1.00 13.45 H new ATOM 0 HG21 VAL A 23 -26.204 7.438 9.003 1.00 40.44 H new ATOM 0 HG22 VAL A 23 -27.262 8.700 9.679 1.00 40.44 H new ATOM 0 HG23 VAL A 23 -25.636 9.122 9.091 1.00 40.44 H new ATOM 355 N LEU A 24 -24.100 9.462 13.653 1.00 12.00 N ATOM 356 CA LEU A 24 -23.628 9.275 15.015 1.00 11.05 C ATOM 357 C LEU A 24 -23.558 10.632 15.717 1.00 5.54 C ATOM 358 O LEU A 24 -23.592 10.704 16.944 1.00 33.33 O ATOM 359 CB LEU A 24 -22.303 8.510 15.022 1.00 25.20 C ATOM 360 CG LEU A 24 -22.271 7.218 14.204 1.00 52.31 C ATOM 361 CD1 LEU A 24 -20.882 6.576 14.246 1.00 60.34 C ATOM 362 CD2 LEU A 24 -23.362 6.249 14.665 1.00 44.02 C ATOM 0 H LEU A 24 -23.420 9.881 13.019 1.00 12.00 H new ATOM 0 HA LEU A 24 -24.328 8.660 15.580 1.00 11.05 H new ATOM 0 HB2 LEU A 24 -21.522 9.172 14.649 1.00 25.20 H new ATOM 0 HB3 LEU A 24 -22.051 8.269 16.055 1.00 25.20 H new ATOM 0 HG LEU A 24 -22.480 7.468 13.164 1.00 52.31 H new ATOM 0 HD11 LEU A 24 -20.887 5.659 13.657 1.00 60.34 H new ATOM 0 HD12 LEU A 24 -20.148 7.269 13.834 1.00 60.34 H new ATOM 0 HD13 LEU A 24 -20.620 6.342 15.278 1.00 60.34 H new ATOM 0 HD21 LEU A 24 -23.317 5.339 14.067 1.00 44.02 H new ATOM 0 HD22 LEU A 24 -23.208 6.001 15.715 1.00 44.02 H new ATOM 0 HD23 LEU A 24 -24.339 6.716 14.542 1.00 44.02 H new ATOM 374 N GLY A 25 -23.460 11.677 14.907 1.00 31.43 N ATOM 375 CA GLY A 25 -23.386 13.029 15.435 1.00 73.02 C ATOM 376 C GLY A 25 -21.951 13.559 15.384 1.00 31.34 C ATOM 377 O GLY A 25 -21.140 13.250 16.256 1.00 12.43 O ATOM 0 H GLY A 25 -23.430 11.614 13.889 1.00 31.43 H new ATOM 0 HA2 GLY A 25 -24.040 13.684 14.860 1.00 73.02 H new ATOM 0 HA3 GLY A 25 -23.746 13.042 16.464 1.00 73.02 H new ATOM 381 N GLY A 26 -21.682 14.347 14.354 1.00 0.50 N ATOM 382 CA GLY A 26 -20.359 14.922 14.177 1.00 61.40 C ATOM 383 C GLY A 26 -20.407 16.124 13.231 1.00 23.03 C ATOM 384 O GLY A 26 -20.904 17.188 13.598 1.00 15.52 O ATOM 0 H GLY A 26 -22.357 14.601 13.633 1.00 0.50 H new ATOM 0 HA2 GLY A 26 -19.960 15.231 15.143 1.00 61.40 H new ATOM 0 HA3 GLY A 26 -19.681 14.168 13.778 1.00 61.40 H new ATOM 388 N SER A 27 -19.881 15.914 12.033 1.00 13.12 N ATOM 389 CA SER A 27 -19.856 16.968 11.032 1.00 34.11 C ATOM 390 C SER A 27 -19.210 16.451 9.745 1.00 13.05 C ATOM 391 O SER A 27 -18.294 15.632 9.791 1.00 33.04 O ATOM 392 CB SER A 27 -19.106 18.198 11.546 1.00 4.33 C ATOM 393 OG SER A 27 -18.001 17.843 12.373 1.00 0.23 O ATOM 0 H SER A 27 -19.469 15.030 11.733 1.00 13.12 H new ATOM 0 HA SER A 27 -20.883 17.265 10.822 1.00 34.11 H new ATOM 0 HB2 SER A 27 -18.751 18.786 10.700 1.00 4.33 H new ATOM 0 HB3 SER A 27 -19.791 18.831 12.109 1.00 4.33 H new ATOM 0 HG SER A 27 -17.547 18.656 12.680 1.00 0.23 H new ATOM 399 N ARG A 28 -19.714 16.951 8.627 1.00 70.33 N ATOM 400 CA ARG A 28 -19.199 16.550 7.328 1.00 43.53 C ATOM 401 C ARG A 28 -19.465 17.643 6.291 1.00 22.32 C ATOM 402 O ARG A 28 -20.070 18.667 6.604 1.00 72.04 O ATOM 403 CB ARG A 28 -19.841 15.244 6.860 1.00 60.53 C ATOM 404 CG ARG A 28 -21.283 15.133 7.359 1.00 63.52 C ATOM 405 CD ARG A 28 -22.149 16.259 6.791 1.00 24.21 C ATOM 406 NE ARG A 28 -22.263 16.117 5.322 1.00 52.41 N ATOM 407 CZ ARG A 28 -23.269 16.639 4.587 1.00 1.45 C ATOM 408 NH1 ARG A 28 -24.259 17.341 5.180 1.00 72.51 N ATOM 409 NH2 ARG A 28 -23.272 16.450 3.281 1.00 75.44 N ATOM 0 H ARG A 28 -20.474 17.631 8.593 1.00 70.33 H new ATOM 0 HA ARG A 28 -18.125 16.396 7.430 1.00 43.53 H new ATOM 0 HB2 ARG A 28 -19.824 15.196 5.771 1.00 60.53 H new ATOM 0 HB3 ARG A 28 -19.260 14.397 7.225 1.00 60.53 H new ATOM 0 HG2 ARG A 28 -21.699 14.168 7.068 1.00 63.52 H new ATOM 0 HG3 ARG A 28 -21.298 15.172 8.448 1.00 63.52 H new ATOM 0 HD2 ARG A 28 -23.139 16.232 7.245 1.00 24.21 H new ATOM 0 HD3 ARG A 28 -21.711 17.226 7.038 1.00 24.21 H new ATOM 0 HE ARG A 28 -21.537 15.592 4.834 1.00 52.41 H new ATOM 0 HH11 ARG A 28 -24.251 17.480 6.190 1.00 72.51 H new ATOM 0 HH12 ARG A 28 -25.015 17.732 4.617 1.00 72.51 H new ATOM 0 HH21 ARG A 28 -22.522 15.917 2.841 1.00 75.44 H new ATOM 0 HH22 ARG A 28 -24.024 16.837 2.711 1.00 75.44 H new ATOM 422 N ASP A 29 -18.999 17.388 5.077 1.00 43.15 N ATOM 423 CA ASP A 29 -19.178 18.337 3.992 1.00 14.34 C ATOM 424 C ASP A 29 -18.283 19.554 4.231 1.00 64.13 C ATOM 425 O ASP A 29 -18.613 20.422 5.038 1.00 34.24 O ATOM 426 CB ASP A 29 -20.628 18.823 3.919 1.00 21.22 C ATOM 427 CG ASP A 29 -21.044 19.416 2.573 1.00 54.34 C ATOM 428 OD1 ASP A 29 -20.353 20.284 2.016 1.00 54.13 O ATOM 429 OD2 ASP A 29 -22.143 18.948 2.086 1.00 74.13 O ATOM 0 H ASP A 29 -18.498 16.537 4.821 1.00 43.15 H new ATOM 0 HA ASP A 29 -18.918 17.836 3.060 1.00 14.34 H new ATOM 0 HB2 ASP A 29 -21.288 17.987 4.150 1.00 21.22 H new ATOM 0 HB3 ASP A 29 -20.783 19.574 4.693 1.00 21.22 H new ATOM 435 N TYR A 30 -17.170 19.580 3.515 1.00 41.51 N ATOM 436 CA TYR A 30 -16.224 20.677 3.639 1.00 11.53 C ATOM 437 C TYR A 30 -15.926 20.979 5.109 1.00 53.13 C ATOM 438 O TYR A 30 -15.689 22.130 5.474 1.00 73.45 O ATOM 439 CB TYR A 30 -16.905 21.893 3.008 1.00 62.12 C ATOM 440 CG TYR A 30 -16.626 22.057 1.513 1.00 0.24 C ATOM 441 CD1 TYR A 30 -16.899 21.021 0.643 1.00 52.24 C ATOM 442 CD2 TYR A 30 -16.101 23.240 1.034 1.00 44.31 C ATOM 443 CE1 TYR A 30 -16.637 21.175 -0.764 1.00 64.24 C ATOM 444 CE2 TYR A 30 -15.839 23.393 -0.373 1.00 70.11 C ATOM 445 CZ TYR A 30 -16.120 22.354 -1.203 1.00 33.21 C ATOM 446 OH TYR A 30 -15.872 22.499 -2.533 1.00 50.52 O ATOM 0 H TYR A 30 -16.901 18.859 2.846 1.00 41.51 H new ATOM 0 HA TYR A 30 -15.280 20.428 3.154 1.00 11.53 H new ATOM 0 HB2 TYR A 30 -17.981 21.813 3.159 1.00 62.12 H new ATOM 0 HB3 TYR A 30 -16.576 22.792 3.529 1.00 62.12 H new ATOM 0 HD1 TYR A 30 -17.309 20.095 1.018 1.00 52.24 H new ATOM 0 HD2 TYR A 30 -15.887 24.051 1.715 1.00 44.31 H new ATOM 0 HE1 TYR A 30 -16.846 20.372 -1.456 1.00 64.24 H new ATOM 0 HE2 TYR A 30 -15.428 24.313 -0.761 1.00 70.11 H new ATOM 0 HH TYR A 30 -15.505 23.392 -2.702 1.00 50.52 H new ATOM 456 N ASN A 31 -15.944 19.925 5.912 1.00 24.23 N ATOM 457 CA ASN A 31 -15.678 20.064 7.334 1.00 24.22 C ATOM 458 C ASN A 31 -16.525 21.207 7.898 1.00 75.13 C ATOM 459 O ASN A 31 -15.989 22.234 8.313 1.00 72.02 O ATOM 460 CB ASN A 31 -14.207 20.395 7.589 1.00 4.34 C ATOM 461 CG ASN A 31 -13.852 20.216 9.067 1.00 24.52 C ATOM 462 OD1 ASN A 31 -14.387 19.368 9.762 1.00 4.53 O ATOM 463 ND2 ASN A 31 -12.922 21.060 9.507 1.00 11.34 N ATOM 0 H ASN A 31 -16.138 18.972 5.605 1.00 24.23 H new ATOM 0 HA ASN A 31 -15.924 19.118 7.817 1.00 24.22 H new ATOM 0 HB2 ASN A 31 -13.575 19.750 6.979 1.00 4.34 H new ATOM 0 HB3 ASN A 31 -14.004 21.422 7.284 1.00 4.34 H new ATOM 0 HD21 ASN A 31 -12.617 21.021 10.479 1.00 11.34 H new ATOM 0 HD22 ASN A 31 -12.515 21.746 8.872 1.00 11.34 H new ATOM 470 N LYS A 32 -17.831 20.990 7.894 1.00 20.01 N ATOM 471 CA LYS A 32 -18.757 21.989 8.400 1.00 20.33 C ATOM 472 C LYS A 32 -19.032 21.720 9.881 1.00 41.32 C ATOM 473 O LYS A 32 -18.190 21.158 10.580 1.00 2.20 O ATOM 474 CB LYS A 32 -20.020 22.034 7.538 1.00 1.13 C ATOM 475 CG LYS A 32 -21.061 22.982 8.140 1.00 15.21 C ATOM 476 CD LYS A 32 -22.229 22.200 8.744 1.00 71.15 C ATOM 477 CE LYS A 32 -23.318 21.946 7.700 1.00 1.35 C ATOM 478 NZ LYS A 32 -24.655 22.230 8.265 1.00 64.44 N ATOM 0 H LYS A 32 -18.271 20.137 7.548 1.00 20.01 H new ATOM 0 HA LYS A 32 -18.318 22.984 8.333 1.00 20.33 H new ATOM 0 HB2 LYS A 32 -19.765 22.361 6.530 1.00 1.13 H new ATOM 0 HB3 LYS A 32 -20.442 21.033 7.452 1.00 1.13 H new ATOM 0 HG2 LYS A 32 -20.595 23.599 8.909 1.00 15.21 H new ATOM 0 HG3 LYS A 32 -21.431 23.658 7.369 1.00 15.21 H new ATOM 0 HD2 LYS A 32 -21.870 21.249 9.138 1.00 71.15 H new ATOM 0 HD3 LYS A 32 -22.648 22.755 9.583 1.00 71.15 H new ATOM 0 HE2 LYS A 32 -23.145 22.574 6.826 1.00 1.35 H new ATOM 0 HE3 LYS A 32 -23.272 20.911 7.363 1.00 1.35 H new ATOM 0 HZ1 LYS A 32 -25.382 22.052 7.543 1.00 64.44 H new ATOM 0 HZ2 LYS A 32 -24.824 21.613 9.085 1.00 64.44 H new ATOM 0 HZ3 LYS A 32 -24.701 23.225 8.565 1.00 64.44 H new TER 491 LYS A 32