USER MOD reduce.3.24.130724 H: found=0, std=0, add=250, rem=0, adj=5 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 SER OG : rot 48:sc= 0.304 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 ASN : amide:sc= -0.132 K(o=-0.13,f=-0.84) 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= -0.0745 K(o=-0.074,f=-0.96) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 7.524 2.754 -4.677 1.00 70.42 N ATOM 2 CA ARG A 1 8.704 3.570 -4.416 1.00 34.40 C ATOM 3 C ARG A 1 9.205 3.359 -2.990 1.00 43.43 C ATOM 4 O ARG A 1 8.774 4.044 -2.063 1.00 12.13 O ATOM 5 CB ARG A 1 8.387 5.049 -4.644 1.00 23.11 C ATOM 6 CG ARG A 1 8.273 5.428 -6.111 1.00 45.33 C ATOM 7 CD ARG A 1 6.921 6.050 -6.423 1.00 30.23 C ATOM 8 NE ARG A 1 6.465 5.721 -7.771 1.00 32.05 N ATOM 9 CZ ARG A 1 5.247 5.998 -8.222 1.00 53.01 C ATOM 10 NH1 ARG A 1 4.368 6.606 -7.438 1.00 14.03 N ATOM 11 NH2 ARG A 1 4.906 5.667 -9.461 1.00 40.22 N ATOM 0 H1 ARG A 1 7.201 2.913 -5.652 1.00 70.42 H new ATOM 0 H2 ARG A 1 7.762 1.749 -4.551 1.00 70.42 H new ATOM 0 H3 ARG A 1 6.767 3.016 -4.014 1.00 70.42 H new ATOM 0 HA ARG A 1 9.489 3.263 -5.107 1.00 34.40 H new ATOM 0 HB2 ARG A 1 7.452 5.293 -4.141 1.00 23.11 H new ATOM 0 HB3 ARG A 1 9.166 5.654 -4.180 1.00 23.11 H new ATOM 0 HG2 ARG A 1 9.066 6.130 -6.369 1.00 45.33 H new ATOM 0 HG3 ARG A 1 8.418 4.542 -6.729 1.00 45.33 H new ATOM 0 HD2 ARG A 1 6.186 5.703 -5.697 1.00 30.23 H new ATOM 0 HD3 ARG A 1 6.987 7.133 -6.317 1.00 30.23 H new ATOM 0 HE ARG A 1 7.117 5.253 -8.400 1.00 32.05 H new ATOM 0 HH11 ARG A 1 4.626 6.863 -6.485 1.00 14.03 H new ATOM 0 HH12 ARG A 1 3.433 6.817 -7.788 1.00 14.03 H new ATOM 0 HH21 ARG A 1 5.580 5.199 -10.068 1.00 40.22 H new ATOM 0 HH22 ARG A 1 3.970 5.880 -9.807 1.00 40.22 H new ATOM 25 N ARG A 2 10.118 2.408 -2.824 1.00 62.01 N ATOM 26 CA ARG A 2 10.677 2.106 -1.512 1.00 1.53 C ATOM 27 C ARG A 2 11.386 3.326 -0.930 1.00 22.24 C ATOM 28 O ARG A 2 12.223 3.943 -1.588 1.00 65.42 O ATOM 29 CB ARG A 2 11.653 0.933 -1.607 1.00 65.41 C ATOM 30 CG ARG A 2 12.765 1.146 -2.622 1.00 74.41 C ATOM 31 CD ARG A 2 12.874 -0.028 -3.582 1.00 64.45 C ATOM 32 NE ARG A 2 13.005 -1.301 -2.878 1.00 61.23 N ATOM 33 CZ ARG A 2 13.267 -2.453 -3.485 1.00 62.33 C ATOM 34 NH1 ARG A 2 13.426 -2.492 -4.801 1.00 63.10 N ATOM 35 NH2 ARG A 2 13.371 -3.570 -2.776 1.00 3.32 N ATOM 0 H ARG A 2 10.486 1.833 -3.582 1.00 62.01 H new ATOM 0 HA ARG A 2 9.856 1.833 -0.849 1.00 1.53 H new ATOM 0 HB2 ARG A 2 12.096 0.760 -0.626 1.00 65.41 H new ATOM 0 HB3 ARG A 2 11.100 0.032 -1.871 1.00 65.41 H new ATOM 0 HG2 ARG A 2 12.576 2.061 -3.184 1.00 74.41 H new ATOM 0 HG3 ARG A 2 13.713 1.281 -2.102 1.00 74.41 H new ATOM 0 HD2 ARG A 2 11.992 -0.057 -4.221 1.00 64.45 H new ATOM 0 HD3 ARG A 2 13.735 0.116 -4.234 1.00 64.45 H new ATOM 0 HE ARG A 2 12.889 -1.306 -1.865 1.00 61.23 H new ATOM 0 HH11 ARG A 2 13.347 -1.636 -5.350 1.00 63.10 H new ATOM 0 HH12 ARG A 2 13.627 -3.378 -5.264 1.00 63.10 H new ATOM 0 HH21 ARG A 2 13.250 -3.545 -1.764 1.00 3.32 H new ATOM 0 HH22 ARG A 2 13.572 -4.454 -3.244 1.00 3.32 H new ATOM 49 N SER A 3 11.045 3.668 0.309 1.00 75.54 N ATOM 50 CA SER A 3 11.645 4.815 0.978 1.00 11.40 C ATOM 51 C SER A 3 11.370 4.775 2.478 1.00 31.52 C ATOM 52 O SER A 3 10.254 5.042 2.923 1.00 34.22 O ATOM 53 CB SER A 3 11.106 6.118 0.385 1.00 54.35 C ATOM 54 OG SER A 3 9.689 6.111 0.341 1.00 62.12 O ATOM 0 H SER A 3 10.356 3.166 0.869 1.00 75.54 H new ATOM 0 HA SER A 3 12.723 4.771 0.822 1.00 11.40 H new ATOM 0 HB2 SER A 3 11.450 6.963 0.982 1.00 54.35 H new ATOM 0 HB3 SER A 3 11.503 6.255 -0.621 1.00 54.35 H new ATOM 0 HG SER A 3 9.336 5.827 1.210 1.00 62.12 H new ATOM 60 N ARG A 4 12.396 4.438 3.252 1.00 22.25 N ATOM 61 CA ARG A 4 12.266 4.360 4.703 1.00 41.35 C ATOM 62 C ARG A 4 11.153 3.395 5.098 1.00 74.44 C ATOM 63 O ARG A 4 10.478 3.588 6.110 1.00 64.45 O ATOM 64 CB ARG A 4 11.984 5.746 5.285 1.00 4.35 C ATOM 65 CG ARG A 4 12.821 6.073 6.511 1.00 3.04 C ATOM 66 CD ARG A 4 12.432 5.207 7.699 1.00 73.31 C ATOM 67 NE ARG A 4 11.148 5.606 8.270 1.00 70.33 N ATOM 68 CZ ARG A 4 10.597 5.015 9.325 1.00 45.33 C ATOM 69 NH1 ARG A 4 11.216 4.005 9.921 1.00 53.21 N ATOM 70 NH2 ARG A 4 9.426 5.436 9.786 1.00 63.54 N ATOM 0 H ARG A 4 13.327 4.215 2.899 1.00 22.25 H new ATOM 0 HA ARG A 4 13.207 3.987 5.108 1.00 41.35 H new ATOM 0 HB2 ARG A 4 12.170 6.498 4.518 1.00 4.35 H new ATOM 0 HB3 ARG A 4 10.928 5.813 5.548 1.00 4.35 H new ATOM 0 HG2 ARG A 4 13.876 5.925 6.282 1.00 3.04 H new ATOM 0 HG3 ARG A 4 12.695 7.124 6.769 1.00 3.04 H new ATOM 0 HD2 ARG A 4 12.381 4.164 7.386 1.00 73.31 H new ATOM 0 HD3 ARG A 4 13.205 5.273 8.464 1.00 73.31 H new ATOM 0 HE ARG A 4 10.647 6.381 7.835 1.00 70.33 H new ATOM 0 HH11 ARG A 4 12.117 3.680 9.570 1.00 53.21 H new ATOM 0 HH12 ARG A 4 10.791 3.553 10.731 1.00 53.21 H new ATOM 0 HH21 ARG A 4 8.948 6.214 9.330 1.00 63.54 H new ATOM 0 HH22 ARG A 4 9.004 4.982 10.596 1.00 63.54 H new ATOM 84 N LYS A 5 10.965 2.355 4.292 1.00 71.11 N ATOM 85 CA LYS A 5 9.934 1.358 4.556 1.00 23.22 C ATOM 86 C LYS A 5 10.185 0.089 3.748 1.00 23.43 C ATOM 87 O LYS A 5 9.247 -0.590 3.334 1.00 33.44 O ATOM 88 CB LYS A 5 8.552 1.923 4.222 1.00 33.43 C ATOM 89 CG LYS A 5 7.449 1.410 5.133 1.00 43.11 C ATOM 90 CD LYS A 5 7.619 1.919 6.555 1.00 73.14 C ATOM 91 CE LYS A 5 6.294 1.935 7.302 1.00 24.35 C ATOM 92 NZ LYS A 5 5.782 3.320 7.494 1.00 60.21 N ATOM 0 H LYS A 5 11.514 2.181 3.450 1.00 71.11 H new ATOM 0 HA LYS A 5 9.970 1.106 5.616 1.00 23.22 H new ATOM 0 HB2 LYS A 5 8.588 3.011 4.286 1.00 33.43 H new ATOM 0 HB3 LYS A 5 8.306 1.672 3.190 1.00 33.43 H new ATOM 0 HG2 LYS A 5 6.480 1.725 4.746 1.00 43.11 H new ATOM 0 HG3 LYS A 5 7.453 0.320 5.133 1.00 43.11 H new ATOM 0 HD2 LYS A 5 8.330 1.287 7.087 1.00 73.14 H new ATOM 0 HD3 LYS A 5 8.039 2.925 6.535 1.00 73.14 H new ATOM 0 HE2 LYS A 5 5.559 1.349 6.750 1.00 24.35 H new ATOM 0 HE3 LYS A 5 6.419 1.456 8.273 1.00 24.35 H new ATOM 0 HZ1 LYS A 5 4.878 3.288 8.007 1.00 60.21 H new ATOM 0 HZ2 LYS A 5 6.472 3.872 8.043 1.00 60.21 H new ATOM 0 HZ3 LYS A 5 5.638 3.769 6.567 1.00 60.21 H new ATOM 106 N ASN A 6 11.458 -0.226 3.529 1.00 31.01 N ATOM 107 CA ASN A 6 11.832 -1.415 2.771 1.00 13.34 C ATOM 108 C ASN A 6 13.349 -1.549 2.684 1.00 71.13 C ATOM 109 O ASN A 6 13.886 -2.656 2.694 1.00 43.31 O ATOM 110 CB ASN A 6 11.231 -1.358 1.365 1.00 24.42 C ATOM 111 CG ASN A 6 10.240 -2.479 1.114 1.00 4.54 C ATOM 112 OD1 ASN A 6 10.414 -3.596 1.600 1.00 31.33 O ATOM 113 ND2 ASN A 6 9.194 -2.183 0.352 1.00 41.11 N ATOM 0 H ASN A 6 12.247 0.325 3.866 1.00 31.01 H new ATOM 0 HA ASN A 6 11.438 -2.288 3.292 1.00 13.34 H new ATOM 0 HB2 ASN A 6 10.733 -0.398 1.224 1.00 24.42 H new ATOM 0 HB3 ASN A 6 12.032 -1.413 0.628 1.00 24.42 H new ATOM 0 HD21 ASN A 6 8.493 -2.896 0.148 1.00 41.11 H new ATOM 0 HD22 ASN A 6 9.091 -1.243 -0.030 1.00 41.11 H new ATOM 120 N GLY A 7 14.034 -0.413 2.598 1.00 4.12 N ATOM 121 CA GLY A 7 15.483 -0.425 2.511 1.00 71.35 C ATOM 122 C GLY A 7 16.144 0.147 3.749 1.00 74.10 C ATOM 123 O GLY A 7 17.212 0.754 3.666 1.00 20.43 O ATOM 0 H GLY A 7 13.612 0.515 2.587 1.00 4.12 H new ATOM 0 HA2 GLY A 7 15.826 -1.449 2.360 1.00 71.35 H new ATOM 0 HA3 GLY A 7 15.796 0.148 1.638 1.00 71.35 H new ATOM 127 N ILE A 8 15.507 -0.044 4.899 1.00 32.43 N ATOM 128 CA ILE A 8 16.040 0.458 6.160 1.00 74.04 C ATOM 129 C ILE A 8 17.426 -0.114 6.437 1.00 34.05 C ATOM 130 O ILE A 8 18.430 0.589 6.338 1.00 62.04 O ATOM 131 CB ILE A 8 15.110 0.117 7.339 1.00 1.44 C ATOM 132 CG1 ILE A 8 13.718 0.708 7.107 1.00 11.33 C ATOM 133 CG2 ILE A 8 15.699 0.633 8.644 1.00 64.21 C ATOM 134 CD1 ILE A 8 12.642 0.074 7.961 1.00 62.11 C ATOM 0 H ILE A 8 14.621 -0.543 4.984 1.00 32.43 H new ATOM 0 HA ILE A 8 16.110 1.542 6.065 1.00 74.04 H new ATOM 0 HB ILE A 8 15.017 -0.967 7.407 1.00 1.44 H new ATOM 0 HG12 ILE A 8 13.748 1.778 7.310 1.00 11.33 H new ATOM 0 HG13 ILE A 8 13.453 0.591 6.056 1.00 11.33 H new ATOM 0 HG21 ILE A 8 15.030 0.385 9.468 1.00 64.21 H new ATOM 0 HG22 ILE A 8 16.671 0.170 8.813 1.00 64.21 H new ATOM 0 HG23 ILE A 8 15.818 1.715 8.587 1.00 64.21 H new ATOM 0 HD11 ILE A 8 11.682 0.542 7.744 1.00 62.11 H new ATOM 0 HD12 ILE A 8 12.584 -0.992 7.741 1.00 62.11 H new ATOM 0 HD13 ILE A 8 12.884 0.214 9.015 1.00 62.11 H new ATOM 146 N GLY A 9 17.472 -1.397 6.785 1.00 11.55 N ATOM 147 CA GLY A 9 18.740 -2.042 7.071 1.00 72.43 C ATOM 148 C GLY A 9 19.616 -2.169 5.840 1.00 12.12 C ATOM 149 O GLY A 9 20.831 -2.337 5.949 1.00 13.30 O ATOM 0 H GLY A 9 16.654 -2.000 6.874 1.00 11.55 H new ATOM 0 HA2 GLY A 9 19.270 -1.472 7.834 1.00 72.43 H new ATOM 0 HA3 GLY A 9 18.555 -3.033 7.485 1.00 72.43 H new ATOM 153 N TYR A 10 18.999 -2.090 4.666 1.00 30.14 N ATOM 154 CA TYR A 10 19.730 -2.201 3.410 1.00 62.12 C ATOM 155 C TYR A 10 20.732 -1.060 3.260 1.00 73.04 C ATOM 156 O TYR A 10 21.916 -1.287 3.014 1.00 71.03 O ATOM 157 CB TYR A 10 18.759 -2.201 2.228 1.00 14.44 C ATOM 158 CG TYR A 10 18.076 -3.531 2.005 1.00 30.12 C ATOM 159 CD1 TYR A 10 16.972 -3.903 2.762 1.00 32.12 C ATOM 160 CD2 TYR A 10 18.536 -4.417 1.038 1.00 15.42 C ATOM 161 CE1 TYR A 10 16.345 -5.118 2.562 1.00 22.04 C ATOM 162 CE2 TYR A 10 17.914 -5.633 0.831 1.00 44.15 C ATOM 163 CZ TYR A 10 16.820 -5.979 1.595 1.00 32.11 C ATOM 164 OH TYR A 10 16.199 -7.190 1.392 1.00 22.42 O ATOM 0 H TYR A 10 17.994 -1.950 4.558 1.00 30.14 H new ATOM 0 HA TYR A 10 20.278 -3.143 3.421 1.00 62.12 H new ATOM 0 HB2 TYR A 10 18.000 -1.436 2.392 1.00 14.44 H new ATOM 0 HB3 TYR A 10 19.301 -1.924 1.324 1.00 14.44 H new ATOM 0 HD1 TYR A 10 16.597 -3.231 3.520 1.00 32.12 H new ATOM 0 HD2 TYR A 10 19.394 -4.150 0.439 1.00 15.42 H new ATOM 0 HE1 TYR A 10 15.488 -5.392 3.159 1.00 22.04 H new ATOM 0 HE2 TYR A 10 18.283 -6.309 0.074 1.00 44.15 H new ATOM 0 HH TYR A 10 16.657 -7.676 0.674 1.00 22.42 H new ATOM 174 N ALA A 11 20.246 0.168 3.410 1.00 24.03 N ATOM 175 CA ALA A 11 21.098 1.345 3.294 1.00 11.45 C ATOM 176 C ALA A 11 22.046 1.456 4.484 1.00 51.33 C ATOM 177 O ALA A 11 23.265 1.489 4.316 1.00 24.22 O ATOM 178 CB ALA A 11 20.248 2.602 3.176 1.00 70.35 C ATOM 0 H ALA A 11 19.268 0.373 3.612 1.00 24.03 H new ATOM 0 HA ALA A 11 21.700 1.240 2.391 1.00 11.45 H new ATOM 0 HB1 ALA A 11 20.897 3.473 3.090 1.00 70.35 H new ATOM 0 HB2 ALA A 11 19.616 2.532 2.291 1.00 70.35 H new ATOM 0 HB3 ALA A 11 19.622 2.702 4.062 1.00 70.35 H new ATOM 184 N ILE A 12 21.478 1.515 5.684 1.00 61.24 N ATOM 185 CA ILE A 12 22.274 1.622 6.900 1.00 34.22 C ATOM 186 C ILE A 12 23.343 0.536 6.955 1.00 33.24 C ATOM 187 O ILE A 12 24.513 0.814 7.215 1.00 54.24 O ATOM 188 CB ILE A 12 21.392 1.523 8.160 1.00 45.55 C ATOM 189 CG1 ILE A 12 20.348 2.642 8.167 1.00 63.14 C ATOM 190 CG2 ILE A 12 22.252 1.586 9.413 1.00 32.24 C ATOM 191 CD1 ILE A 12 18.996 2.203 8.683 1.00 21.11 C ATOM 0 H ILE A 12 20.470 1.491 5.840 1.00 61.24 H new ATOM 0 HA ILE A 12 22.754 2.600 6.878 1.00 34.22 H new ATOM 0 HB ILE A 12 20.871 0.566 8.148 1.00 45.55 H new ATOM 0 HG12 ILE A 12 20.713 3.465 8.782 1.00 63.14 H new ATOM 0 HG13 ILE A 12 20.234 3.028 7.154 1.00 63.14 H new ATOM 0 HG21 ILE A 12 21.616 1.515 10.295 1.00 32.24 H new ATOM 0 HG22 ILE A 12 22.961 0.758 9.410 1.00 32.24 H new ATOM 0 HG23 ILE A 12 22.796 2.530 9.434 1.00 32.24 H new ATOM 0 HD11 ILE A 12 18.306 3.047 8.660 1.00 21.11 H new ATOM 0 HD12 ILE A 12 18.610 1.401 8.054 1.00 21.11 H new ATOM 0 HD13 ILE A 12 19.096 1.845 9.708 1.00 21.11 H new ATOM 203 N GLY A 13 22.932 -0.704 6.708 1.00 61.43 N ATOM 204 CA GLY A 13 23.867 -1.814 6.732 1.00 20.13 C ATOM 205 C GLY A 13 24.952 -1.682 5.682 1.00 11.40 C ATOM 206 O GLY A 13 26.080 -2.132 5.884 1.00 33.31 O ATOM 0 H GLY A 13 21.969 -0.960 6.492 1.00 61.43 H new ATOM 0 HA2 GLY A 13 24.326 -1.877 7.719 1.00 20.13 H new ATOM 0 HA3 GLY A 13 23.324 -2.746 6.574 1.00 20.13 H new ATOM 210 N TYR A 14 24.611 -1.063 4.557 1.00 62.42 N ATOM 211 CA TYR A 14 25.564 -0.877 3.469 1.00 53.43 C ATOM 212 C TYR A 14 26.793 -0.109 3.946 1.00 31.44 C ATOM 213 O TYR A 14 27.926 -0.547 3.750 1.00 3.22 O ATOM 214 CB TYR A 14 24.903 -0.132 2.307 1.00 5.22 C ATOM 215 CG TYR A 14 25.654 -0.261 1.001 1.00 52.52 C ATOM 216 CD1 TYR A 14 26.728 0.571 0.709 1.00 22.50 C ATOM 217 CD2 TYR A 14 25.289 -1.214 0.059 1.00 74.34 C ATOM 218 CE1 TYR A 14 27.416 0.457 -0.484 1.00 31.24 C ATOM 219 CE2 TYR A 14 25.972 -1.336 -1.136 1.00 75.11 C ATOM 220 CZ TYR A 14 27.034 -0.498 -1.403 1.00 20.02 C ATOM 221 OH TYR A 14 27.717 -0.615 -2.591 1.00 64.44 O ATOM 0 H TYR A 14 23.683 -0.682 4.375 1.00 62.42 H new ATOM 0 HA TYR A 14 25.883 -1.862 3.127 1.00 53.43 H new ATOM 0 HB2 TYR A 14 23.890 -0.511 2.173 1.00 5.22 H new ATOM 0 HB3 TYR A 14 24.817 0.924 2.565 1.00 5.22 H new ATOM 0 HD1 TYR A 14 27.030 1.319 1.427 1.00 22.50 H new ATOM 0 HD2 TYR A 14 24.457 -1.871 0.264 1.00 74.34 H new ATOM 0 HE1 TYR A 14 28.248 1.112 -0.696 1.00 31.24 H new ATOM 0 HE2 TYR A 14 25.676 -2.084 -1.857 1.00 75.11 H new ATOM 0 HH TYR A 14 27.323 -1.336 -3.125 1.00 64.44 H new ATOM 231 N ALA A 15 26.559 1.038 4.575 1.00 32.44 N ATOM 232 CA ALA A 15 27.645 1.865 5.084 1.00 3.52 C ATOM 233 C ALA A 15 28.361 1.180 6.243 1.00 44.01 C ATOM 234 O ALA A 15 29.589 1.215 6.336 1.00 54.54 O ATOM 235 CB ALA A 15 27.115 3.224 5.518 1.00 20.14 C ATOM 0 H ALA A 15 25.627 1.415 4.744 1.00 32.44 H new ATOM 0 HA ALA A 15 28.366 2.008 4.280 1.00 3.52 H new ATOM 0 HB1 ALA A 15 27.937 3.831 5.896 1.00 20.14 H new ATOM 0 HB2 ALA A 15 26.656 3.725 4.665 1.00 20.14 H new ATOM 0 HB3 ALA A 15 26.371 3.091 6.304 1.00 20.14 H new ATOM 241 N PHE A 16 27.587 0.557 7.125 1.00 4.04 N ATOM 242 CA PHE A 16 28.148 -0.135 8.280 1.00 62.43 C ATOM 243 C PHE A 16 29.203 -1.149 7.846 1.00 31.32 C ATOM 244 O PHE A 16 30.296 -1.203 8.408 1.00 43.44 O ATOM 245 CB PHE A 16 27.041 -0.839 9.066 1.00 33.54 C ATOM 246 CG PHE A 16 26.646 -0.118 10.323 1.00 4.32 C ATOM 247 CD1 PHE A 16 27.591 0.178 11.293 1.00 53.50 C ATOM 248 CD2 PHE A 16 25.332 0.265 10.535 1.00 53.04 C ATOM 249 CE1 PHE A 16 27.230 0.842 12.451 1.00 62.24 C ATOM 250 CE2 PHE A 16 24.965 0.929 11.690 1.00 3.13 C ATOM 251 CZ PHE A 16 25.916 1.219 12.649 1.00 23.40 C ATOM 0 H PHE A 16 26.570 0.517 7.062 1.00 4.04 H new ATOM 0 HA PHE A 16 28.624 0.607 8.921 1.00 62.43 H new ATOM 0 HB2 PHE A 16 26.164 -0.945 8.427 1.00 33.54 H new ATOM 0 HB3 PHE A 16 27.372 -1.845 9.323 1.00 33.54 H new ATOM 0 HD1 PHE A 16 28.620 -0.113 11.143 1.00 53.50 H new ATOM 0 HD2 PHE A 16 24.585 0.042 9.788 1.00 53.04 H new ATOM 0 HE1 PHE A 16 27.975 1.066 13.200 1.00 62.24 H new ATOM 0 HE2 PHE A 16 23.936 1.221 11.843 1.00 3.13 H new ATOM 0 HZ PHE A 16 25.633 1.740 13.552 1.00 23.40 H new ATOM 261 N GLY A 17 28.865 -1.953 6.842 1.00 23.34 N ATOM 262 CA GLY A 17 29.793 -2.955 6.350 1.00 34.34 C ATOM 263 C GLY A 17 31.087 -2.349 5.847 1.00 65.33 C ATOM 264 O GLY A 17 32.150 -2.960 5.955 1.00 21.43 O ATOM 0 H GLY A 17 27.966 -1.928 6.361 1.00 23.34 H new ATOM 0 HA2 GLY A 17 30.014 -3.664 7.148 1.00 34.34 H new ATOM 0 HA3 GLY A 17 29.322 -3.518 5.544 1.00 34.34 H new ATOM 268 N ALA A 18 30.999 -1.145 5.292 1.00 10.45 N ATOM 269 CA ALA A 18 32.173 -0.456 4.770 1.00 13.14 C ATOM 270 C ALA A 18 33.029 0.103 5.901 1.00 3.42 C ATOM 271 O ALA A 18 34.256 0.002 5.873 1.00 32.21 O ATOM 272 CB ALA A 18 31.753 0.658 3.823 1.00 11.30 C ATOM 0 H ALA A 18 30.127 -0.626 5.192 1.00 10.45 H new ATOM 0 HA ALA A 18 32.774 -1.179 4.219 1.00 13.14 H new ATOM 0 HB1 ALA A 18 32.639 1.164 3.441 1.00 11.30 H new ATOM 0 HB2 ALA A 18 31.189 0.235 2.991 1.00 11.30 H new ATOM 0 HB3 ALA A 18 31.129 1.374 4.358 1.00 11.30 H new ATOM 278 N VAL A 19 32.375 0.695 6.896 1.00 43.12 N ATOM 279 CA VAL A 19 33.077 1.271 8.037 1.00 63.52 C ATOM 280 C VAL A 19 34.010 0.250 8.680 1.00 15.11 C ATOM 281 O VAL A 19 35.034 0.610 9.260 1.00 73.15 O ATOM 282 CB VAL A 19 32.090 1.789 9.099 1.00 4.45 C ATOM 283 CG1 VAL A 19 32.838 2.265 10.336 1.00 60.21 C ATOM 284 CG2 VAL A 19 31.228 2.904 8.526 1.00 4.12 C ATOM 0 H VAL A 19 31.360 0.788 6.935 1.00 43.12 H new ATOM 0 HA VAL A 19 33.664 2.108 7.659 1.00 63.52 H new ATOM 0 HB VAL A 19 31.435 0.968 9.392 1.00 4.45 H new ATOM 0 HG11 VAL A 19 32.124 2.628 11.076 1.00 60.21 H new ATOM 0 HG12 VAL A 19 33.408 1.437 10.757 1.00 60.21 H new ATOM 0 HG13 VAL A 19 33.518 3.072 10.062 1.00 60.21 H new ATOM 0 HG21 VAL A 19 30.536 3.258 9.290 1.00 4.12 H new ATOM 0 HG22 VAL A 19 31.865 3.727 8.204 1.00 4.12 H new ATOM 0 HG23 VAL A 19 30.664 2.526 7.673 1.00 4.12 H new ATOM 294 N GLU A 20 33.647 -1.024 8.573 1.00 22.51 N ATOM 295 CA GLU A 20 34.452 -2.097 9.145 1.00 20.43 C ATOM 296 C GLU A 20 35.691 -2.361 8.294 1.00 30.23 C ATOM 297 O GLU A 20 36.792 -2.533 8.818 1.00 33.42 O ATOM 298 CB GLU A 20 33.623 -3.377 9.269 1.00 75.25 C ATOM 299 CG GLU A 20 32.172 -3.128 9.647 1.00 23.44 C ATOM 300 CD GLU A 20 31.618 -4.199 10.567 1.00 12.23 C ATOM 301 OE1 GLU A 20 31.101 -5.213 10.053 1.00 44.01 O ATOM 302 OE2 GLU A 20 31.700 -4.023 11.801 1.00 53.53 O ATOM 0 H GLU A 20 32.802 -1.338 8.096 1.00 22.51 H new ATOM 0 HA GLU A 20 34.774 -1.784 10.138 1.00 20.43 H new ATOM 0 HB2 GLU A 20 33.656 -3.914 8.321 1.00 75.25 H new ATOM 0 HB3 GLU A 20 34.079 -4.024 10.018 1.00 75.25 H new ATOM 0 HG2 GLU A 20 32.089 -2.157 10.134 1.00 23.44 H new ATOM 0 HG3 GLU A 20 31.567 -3.083 8.742 1.00 23.44 H new ATOM 309 N ARG A 21 35.503 -2.392 6.979 1.00 14.11 N ATOM 310 CA ARG A 21 36.604 -2.636 6.055 1.00 35.41 C ATOM 311 C ARG A 21 37.709 -1.601 6.240 1.00 13.30 C ATOM 312 O ARG A 21 38.878 -1.871 5.969 1.00 23.54 O ATOM 313 CB ARG A 21 36.101 -2.609 4.611 1.00 73.14 C ATOM 314 CG ARG A 21 35.835 -3.989 4.032 1.00 31.20 C ATOM 315 CD ARG A 21 34.504 -4.039 3.298 1.00 42.43 C ATOM 316 NE ARG A 21 34.472 -3.122 2.161 1.00 13.35 N ATOM 317 CZ ARG A 21 33.516 -3.128 1.239 1.00 32.11 C ATOM 318 NH1 ARG A 21 32.519 -3.999 1.319 1.00 51.43 N ATOM 319 NH2 ARG A 21 33.556 -2.262 0.235 1.00 54.04 N ATOM 0 H ARG A 21 34.598 -2.251 6.529 1.00 14.11 H new ATOM 0 HA ARG A 21 37.015 -3.622 6.271 1.00 35.41 H new ATOM 0 HB2 ARG A 21 35.183 -2.022 4.566 1.00 73.14 H new ATOM 0 HB3 ARG A 21 36.836 -2.099 3.989 1.00 73.14 H new ATOM 0 HG2 ARG A 21 36.639 -4.259 3.348 1.00 31.20 H new ATOM 0 HG3 ARG A 21 35.838 -4.728 4.834 1.00 31.20 H new ATOM 0 HD2 ARG A 21 34.320 -5.055 2.950 1.00 42.43 H new ATOM 0 HD3 ARG A 21 33.699 -3.788 3.989 1.00 42.43 H new ATOM 0 HE ARG A 21 35.225 -2.440 2.070 1.00 13.35 H new ATOM 0 HH11 ARG A 21 32.485 -4.666 2.090 1.00 51.43 H new ATOM 0 HH12 ARG A 21 31.786 -4.002 0.610 1.00 51.43 H new ATOM 0 HH21 ARG A 21 34.321 -1.591 0.171 1.00 54.04 H new ATOM 0 HH22 ARG A 21 32.821 -2.267 -0.473 1.00 54.04 H new ATOM 333 N ALA A 22 37.329 -0.414 6.702 1.00 1.11 N ATOM 334 CA ALA A 22 38.287 0.662 6.924 1.00 25.44 C ATOM 335 C ALA A 22 39.304 0.279 7.995 1.00 34.31 C ATOM 336 O ALA A 22 40.511 0.409 7.794 1.00 22.40 O ATOM 337 CB ALA A 22 37.563 1.942 7.315 1.00 64.52 C ATOM 0 H ALA A 22 36.364 -0.173 6.930 1.00 1.11 H new ATOM 0 HA ALA A 22 38.826 0.833 5.992 1.00 25.44 H new ATOM 0 HB1 ALA A 22 38.291 2.737 7.478 1.00 64.52 H new ATOM 0 HB2 ALA A 22 36.881 2.233 6.516 1.00 64.52 H new ATOM 0 HB3 ALA A 22 36.998 1.775 8.232 1.00 64.52 H new ATOM 343 N VAL A 23 38.807 -0.193 9.134 1.00 32.22 N ATOM 344 CA VAL A 23 39.672 -0.595 10.237 1.00 73.41 C ATOM 345 C VAL A 23 40.223 -2.000 10.019 1.00 43.23 C ATOM 346 O VAL A 23 41.284 -2.350 10.538 1.00 40.20 O ATOM 347 CB VAL A 23 38.922 -0.553 11.582 1.00 65.20 C ATOM 348 CG1 VAL A 23 39.907 -0.500 12.740 1.00 30.13 C ATOM 349 CG2 VAL A 23 37.972 0.633 11.625 1.00 53.43 C ATOM 0 H VAL A 23 37.810 -0.306 9.317 1.00 32.22 H new ATOM 0 HA VAL A 23 40.498 0.116 10.267 1.00 73.41 H new ATOM 0 HB VAL A 23 38.332 -1.465 11.679 1.00 65.20 H new ATOM 0 HG11 VAL A 23 39.360 -0.471 13.682 1.00 30.13 H new ATOM 0 HG12 VAL A 23 40.543 -1.385 12.717 1.00 30.13 H new ATOM 0 HG13 VAL A 23 40.525 0.394 12.651 1.00 30.13 H new ATOM 0 HG21 VAL A 23 37.451 0.647 12.582 1.00 53.43 H new ATOM 0 HG22 VAL A 23 38.538 1.557 11.506 1.00 53.43 H new ATOM 0 HG23 VAL A 23 37.245 0.547 10.817 1.00 53.43 H new ATOM 359 N LEU A 24 39.497 -2.801 9.247 1.00 64.11 N ATOM 360 CA LEU A 24 39.914 -4.169 8.958 1.00 30.15 C ATOM 361 C LEU A 24 41.347 -4.203 8.437 1.00 72.45 C ATOM 362 O LEU A 24 42.158 -5.018 8.874 1.00 62.23 O ATOM 363 CB LEU A 24 38.971 -4.805 7.936 1.00 62.34 C ATOM 364 CG LEU A 24 38.559 -6.252 8.211 1.00 1.24 C ATOM 365 CD1 LEU A 24 39.785 -7.122 8.441 1.00 3.40 C ATOM 366 CD2 LEU A 24 37.622 -6.321 9.409 1.00 44.53 C ATOM 0 H LEU A 24 38.617 -2.527 8.810 1.00 64.11 H new ATOM 0 HA LEU A 24 39.872 -4.740 9.886 1.00 30.15 H new ATOM 0 HB2 LEU A 24 38.069 -4.197 7.877 1.00 62.34 H new ATOM 0 HB3 LEU A 24 39.448 -4.764 6.957 1.00 62.34 H new ATOM 0 HG LEU A 24 38.029 -6.631 7.337 1.00 1.24 H new ATOM 0 HD11 LEU A 24 39.472 -8.148 8.635 1.00 3.40 H new ATOM 0 HD12 LEU A 24 40.420 -7.098 7.555 1.00 3.40 H new ATOM 0 HD13 LEU A 24 40.343 -6.745 9.298 1.00 3.40 H new ATOM 0 HD21 LEU A 24 37.339 -7.358 9.590 1.00 44.53 H new ATOM 0 HD22 LEU A 24 38.127 -5.923 10.289 1.00 44.53 H new ATOM 0 HD23 LEU A 24 36.728 -5.731 9.206 1.00 44.53 H new ATOM 378 N GLY A 25 41.652 -3.311 7.499 1.00 14.34 N ATOM 379 CA GLY A 25 42.987 -3.254 6.935 1.00 63.42 C ATOM 380 C GLY A 25 43.334 -1.879 6.401 1.00 54.32 C ATOM 381 O GLY A 25 43.556 -1.708 5.203 1.00 52.10 O ATOM 0 H GLY A 25 40.997 -2.627 7.120 1.00 14.34 H new ATOM 0 HA2 GLY A 25 43.712 -3.538 7.698 1.00 63.42 H new ATOM 0 HA3 GLY A 25 43.069 -3.984 6.130 1.00 63.42 H new ATOM 385 N GLY A 26 43.378 -0.893 7.292 1.00 21.25 N ATOM 386 CA GLY A 26 43.698 0.462 6.885 1.00 44.23 C ATOM 387 C GLY A 26 44.532 1.196 7.916 1.00 10.32 C ATOM 388 O GLY A 26 45.573 0.702 8.349 1.00 34.44 O ATOM 0 H GLY A 26 43.197 -1.009 8.289 1.00 21.25 H new ATOM 0 HA2 GLY A 26 44.237 0.436 5.938 1.00 44.23 H new ATOM 0 HA3 GLY A 26 42.774 1.013 6.710 1.00 44.23 H new ATOM 392 N SER A 27 44.075 2.381 8.310 1.00 63.05 N ATOM 393 CA SER A 27 44.789 3.187 9.293 1.00 42.44 C ATOM 394 C SER A 27 43.964 4.405 9.699 1.00 21.41 C ATOM 395 O SER A 27 43.112 4.871 8.943 1.00 42.43 O ATOM 396 CB SER A 27 46.139 3.637 8.731 1.00 25.21 C ATOM 397 OG SER A 27 46.000 4.805 7.941 1.00 71.33 O ATOM 0 H SER A 27 43.214 2.804 7.963 1.00 63.05 H new ATOM 0 HA SER A 27 44.958 2.572 10.177 1.00 42.44 H new ATOM 0 HB2 SER A 27 46.832 3.829 9.551 1.00 25.21 H new ATOM 0 HB3 SER A 27 46.571 2.837 8.130 1.00 25.21 H new ATOM 0 HG SER A 27 46.877 5.072 7.595 1.00 71.33 H new ATOM 403 N ARG A 28 44.223 4.913 10.899 1.00 5.41 N ATOM 404 CA ARG A 28 43.505 6.075 11.408 1.00 52.41 C ATOM 405 C ARG A 28 42.016 5.773 11.553 1.00 2.12 C ATOM 406 O ARG A 28 41.231 6.018 10.637 1.00 34.34 O ATOM 407 CB ARG A 28 43.704 7.273 10.477 1.00 25.12 C ATOM 408 CG ARG A 28 43.566 8.616 11.175 1.00 51.21 C ATOM 409 CD ARG A 28 44.197 9.735 10.360 1.00 33.33 C ATOM 410 NE ARG A 28 43.302 10.221 9.313 1.00 21.23 N ATOM 411 CZ ARG A 28 43.625 11.187 8.461 1.00 0.31 C ATOM 412 NH1 ARG A 28 44.815 11.768 8.532 1.00 61.44 N ATOM 413 NH2 ARG A 28 42.757 11.575 7.536 1.00 72.14 N ATOM 0 H ARG A 28 44.925 4.538 11.537 1.00 5.41 H new ATOM 0 HA ARG A 28 43.908 6.317 12.392 1.00 52.41 H new ATOM 0 HB2 ARG A 28 44.693 7.209 10.023 1.00 25.12 H new ATOM 0 HB3 ARG A 28 42.977 7.218 9.667 1.00 25.12 H new ATOM 0 HG2 ARG A 28 42.511 8.835 11.340 1.00 51.21 H new ATOM 0 HG3 ARG A 28 44.039 8.568 12.156 1.00 51.21 H new ATOM 0 HD2 ARG A 28 44.463 10.560 11.021 1.00 33.33 H new ATOM 0 HD3 ARG A 28 45.122 9.377 9.909 1.00 33.33 H new ATOM 0 HE ARG A 28 42.379 9.795 9.232 1.00 21.23 H new ATOM 0 HH11 ARG A 28 45.485 11.473 9.242 1.00 61.44 H new ATOM 0 HH12 ARG A 28 45.060 12.510 7.876 1.00 61.44 H new ATOM 0 HH21 ARG A 28 41.840 11.131 7.479 1.00 72.14 H new ATOM 0 HH22 ARG A 28 43.006 12.317 6.882 1.00 72.14 H new ATOM 427 N ASP A 29 41.636 5.240 12.709 1.00 23.01 N ATOM 428 CA ASP A 29 40.242 4.905 12.975 1.00 62.40 C ATOM 429 C ASP A 29 39.359 6.145 12.889 1.00 52.42 C ATOM 430 O ASP A 29 39.794 7.199 12.423 1.00 24.31 O ATOM 431 CB ASP A 29 40.105 4.260 14.355 1.00 14.33 C ATOM 432 CG ASP A 29 41.174 3.218 14.617 1.00 74.55 C ATOM 433 OD1 ASP A 29 42.263 3.592 15.099 1.00 1.10 O ATOM 434 OD2 ASP A 29 40.920 2.027 14.339 1.00 24.34 O ATOM 0 H ASP A 29 42.274 5.031 13.477 1.00 23.01 H new ATOM 0 HA ASP A 29 39.914 4.195 12.216 1.00 62.40 H new ATOM 0 HB2 ASP A 29 40.160 5.033 15.121 1.00 14.33 H new ATOM 0 HB3 ASP A 29 39.122 3.797 14.440 1.00 14.33 H new ATOM 439 N TYR A 30 38.116 6.013 13.339 1.00 3.03 N ATOM 440 CA TYR A 30 37.170 7.122 13.310 1.00 44.31 C ATOM 441 C TYR A 30 35.831 6.712 13.915 1.00 42.41 C ATOM 442 O TYR A 30 35.138 5.844 13.386 1.00 3.40 O ATOM 443 CB TYR A 30 36.967 7.608 11.874 1.00 54.21 C ATOM 444 CG TYR A 30 37.006 9.113 11.733 1.00 51.14 C ATOM 445 CD1 TYR A 30 38.098 9.844 12.184 1.00 50.32 C ATOM 446 CD2 TYR A 30 35.951 9.804 11.149 1.00 62.21 C ATOM 447 CE1 TYR A 30 38.138 11.219 12.057 1.00 2.55 C ATOM 448 CE2 TYR A 30 35.983 11.178 11.017 1.00 5.51 C ATOM 449 CZ TYR A 30 37.079 11.882 11.473 1.00 31.21 C ATOM 450 OH TYR A 30 37.114 13.251 11.345 1.00 42.51 O ATOM 0 H TYR A 30 37.740 5.148 13.728 1.00 3.03 H new ATOM 0 HA TYR A 30 37.583 7.935 13.907 1.00 44.31 H new ATOM 0 HB2 TYR A 30 37.738 7.172 11.239 1.00 54.21 H new ATOM 0 HB3 TYR A 30 36.008 7.242 11.508 1.00 54.21 H new ATOM 0 HD1 TYR A 30 38.930 9.329 12.642 1.00 50.32 H new ATOM 0 HD2 TYR A 30 35.091 9.257 10.792 1.00 62.21 H new ATOM 0 HE1 TYR A 30 38.994 11.772 12.413 1.00 2.55 H new ATOM 0 HE2 TYR A 30 35.155 11.699 10.559 1.00 5.51 H new ATOM 0 HH TYR A 30 36.291 13.560 10.912 1.00 42.51 H new ATOM 460 N ASN A 31 35.474 7.345 15.028 1.00 53.12 N ATOM 461 CA ASN A 31 34.218 7.047 15.706 1.00 14.43 C ATOM 462 C ASN A 31 33.036 7.192 14.752 1.00 42.11 C ATOM 463 O ASN A 31 32.221 6.280 14.612 1.00 61.00 O ATOM 464 CB ASN A 31 34.032 7.974 16.910 1.00 71.13 C ATOM 465 CG ASN A 31 34.418 7.309 18.217 1.00 65.24 C ATOM 466 OD1 ASN A 31 35.187 6.347 18.233 1.00 41.20 O ATOM 467 ND2 ASN A 31 33.885 7.819 19.320 1.00 3.35 N ATOM 0 H ASN A 31 36.036 8.067 15.479 1.00 53.12 H new ATOM 0 HA ASN A 31 34.258 6.014 16.053 1.00 14.43 H new ATOM 0 HB2 ASN A 31 34.634 8.872 16.770 1.00 71.13 H new ATOM 0 HB3 ASN A 31 32.991 8.294 16.962 1.00 71.13 H new ATOM 0 HD21 ASN A 31 34.108 7.413 20.229 1.00 3.35 H new ATOM 0 HD22 ASN A 31 33.253 8.617 19.259 1.00 3.35 H new ATOM 474 N LYS A 32 32.950 8.345 14.096 1.00 20.43 N ATOM 475 CA LYS A 32 31.870 8.610 13.153 1.00 3.01 C ATOM 476 C LYS A 32 32.161 9.862 12.332 1.00 52.22 C ATOM 477 O LYS A 32 32.645 10.864 12.859 1.00 24.43 O ATOM 478 CB LYS A 32 30.543 8.772 13.898 1.00 42.13 C ATOM 479 CG LYS A 32 29.341 8.279 13.112 1.00 33.40 C ATOM 480 CD LYS A 32 29.195 6.769 13.205 1.00 63.11 C ATOM 481 CE LYS A 32 28.830 6.160 11.860 1.00 44.34 C ATOM 482 NZ LYS A 32 28.500 4.713 11.977 1.00 54.00 N ATOM 0 H LYS A 32 33.616 9.111 14.200 1.00 20.43 H new ATOM 0 HA LYS A 32 31.797 7.760 12.474 1.00 3.01 H new ATOM 0 HB2 LYS A 32 30.597 8.229 14.842 1.00 42.13 H new ATOM 0 HB3 LYS A 32 30.400 9.824 14.143 1.00 42.13 H new ATOM 0 HG2 LYS A 32 28.437 8.757 13.490 1.00 33.40 H new ATOM 0 HG3 LYS A 32 29.443 8.572 12.067 1.00 33.40 H new ATOM 0 HD2 LYS A 32 30.129 6.334 13.561 1.00 63.11 H new ATOM 0 HD3 LYS A 32 28.427 6.521 13.938 1.00 63.11 H new ATOM 0 HE2 LYS A 32 27.978 6.694 11.439 1.00 44.34 H new ATOM 0 HE3 LYS A 32 29.661 6.288 11.166 1.00 44.34 H new ATOM 0 HZ1 LYS A 32 28.257 4.335 11.039 1.00 54.00 H new ATOM 0 HZ2 LYS A 32 29.321 4.199 12.355 1.00 54.00 H new ATOM 0 HZ3 LYS A 32 27.691 4.592 12.619 1.00 54.00 H new TER 496 LYS A 32