USER MOD reduce.3.24.130724 H: found=0, std=0, add=250, rem=0, adj=8 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+ 144:sc= -0.0432 (180deg=-0.571) USER MOD Single : A 3 SER OG : rot 180:sc= -0.0524 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 ASN :FLIP amide:sc= 1.08 F(o=-0.38,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= 0.0352 USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 ASN : amide:sc= 0.633 K(o=0.63,f=-0.3) USER MOD Single : A 32 LYS NZ :NH3+ -157:sc= -0.185 (180deg=-0.865) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 1.776 2.937 1.150 1.00 64.03 N ATOM 2 CA ARG A 1 2.856 2.031 1.523 1.00 42.24 C ATOM 3 C ARG A 1 4.203 2.565 1.044 1.00 22.11 C ATOM 4 O ARG A 1 4.303 3.149 -0.035 1.00 53.10 O ATOM 5 CB ARG A 1 2.609 0.640 0.936 1.00 41.22 C ATOM 6 CG ARG A 1 2.314 0.652 -0.555 1.00 75.21 C ATOM 7 CD ARG A 1 3.157 -0.373 -1.298 1.00 52.52 C ATOM 8 NE ARG A 1 4.545 0.059 -1.438 1.00 51.11 N ATOM 9 CZ ARG A 1 4.959 0.913 -2.368 1.00 30.13 C ATOM 10 NH1 ARG A 1 4.096 1.424 -3.235 1.00 12.14 N ATOM 11 NH2 ARG A 1 6.239 1.257 -2.431 1.00 52.40 N ATOM 0 H1 ARG A 1 0.928 2.385 0.907 1.00 64.03 H new ATOM 0 H2 ARG A 1 1.561 3.568 1.948 1.00 64.03 H new ATOM 0 H3 ARG A 1 2.067 3.504 0.329 1.00 64.03 H new ATOM 0 HA ARG A 1 2.878 1.960 2.610 1.00 42.24 H new ATOM 0 HB2 ARG A 1 3.484 0.017 1.120 1.00 41.22 H new ATOM 0 HB3 ARG A 1 1.773 0.177 1.460 1.00 41.22 H new ATOM 0 HG2 ARG A 1 1.257 0.443 -0.720 1.00 75.21 H new ATOM 0 HG3 ARG A 1 2.509 1.646 -0.958 1.00 75.21 H new ATOM 0 HD2 ARG A 1 3.125 -1.323 -0.765 1.00 52.52 H new ATOM 0 HD3 ARG A 1 2.730 -0.547 -2.286 1.00 52.52 H new ATOM 0 HE ARG A 1 5.234 -0.315 -0.786 1.00 51.11 H new ATOM 0 HH11 ARG A 1 3.111 1.162 -3.189 1.00 12.14 H new ATOM 0 HH12 ARG A 1 4.417 2.079 -3.948 1.00 12.14 H new ATOM 0 HH21 ARG A 1 6.906 0.866 -1.765 1.00 52.40 H new ATOM 0 HH22 ARG A 1 6.556 1.913 -3.145 1.00 52.40 H new ATOM 25 N ARG A 2 5.237 2.360 1.854 1.00 15.55 N ATOM 26 CA ARG A 2 6.577 2.823 1.515 1.00 71.52 C ATOM 27 C ARG A 2 7.637 1.899 2.108 1.00 71.00 C ATOM 28 O ARG A 2 8.095 2.105 3.232 1.00 61.42 O ATOM 29 CB ARG A 2 6.790 4.251 2.019 1.00 40.11 C ATOM 30 CG ARG A 2 7.849 5.019 1.244 1.00 35.21 C ATOM 31 CD ARG A 2 7.512 6.499 1.158 1.00 12.21 C ATOM 32 NE ARG A 2 8.202 7.278 2.182 1.00 5.14 N ATOM 33 CZ ARG A 2 9.475 7.649 2.090 1.00 14.31 C ATOM 34 NH1 ARG A 2 10.191 7.315 1.026 1.00 73.14 N ATOM 35 NH2 ARG A 2 10.033 8.357 3.064 1.00 53.21 N ATOM 0 H ARG A 2 5.172 1.876 2.750 1.00 15.55 H new ATOM 0 HA ARG A 2 6.675 2.811 0.429 1.00 71.52 H new ATOM 0 HB2 ARG A 2 5.846 4.792 1.961 1.00 40.11 H new ATOM 0 HB3 ARG A 2 7.074 4.217 3.071 1.00 40.11 H new ATOM 0 HG2 ARG A 2 8.818 4.893 1.727 1.00 35.21 H new ATOM 0 HG3 ARG A 2 7.937 4.606 0.239 1.00 35.21 H new ATOM 0 HD2 ARG A 2 7.783 6.876 0.172 1.00 12.21 H new ATOM 0 HD3 ARG A 2 6.436 6.632 1.265 1.00 12.21 H new ATOM 0 HE ARG A 2 7.679 7.553 3.013 1.00 5.14 H new ATOM 0 HH11 ARG A 2 9.765 6.772 0.275 1.00 73.14 H new ATOM 0 HH12 ARG A 2 11.168 7.601 0.958 1.00 73.14 H new ATOM 0 HH21 ARG A 2 9.485 8.617 3.884 1.00 53.21 H new ATOM 0 HH22 ARG A 2 11.010 8.641 2.993 1.00 53.21 H new ATOM 49 N SER A 3 8.021 0.881 1.345 1.00 64.12 N ATOM 50 CA SER A 3 9.024 -0.077 1.796 1.00 11.13 C ATOM 51 C SER A 3 9.544 -0.910 0.629 1.00 73.31 C ATOM 52 O SER A 3 10.737 -1.200 0.542 1.00 71.52 O ATOM 53 CB SER A 3 8.436 -0.994 2.871 1.00 64.13 C ATOM 54 OG SER A 3 7.996 -2.219 2.310 1.00 13.24 O ATOM 0 H SER A 3 7.653 0.698 0.411 1.00 64.12 H new ATOM 0 HA SER A 3 9.859 0.481 2.221 1.00 11.13 H new ATOM 0 HB2 SER A 3 9.186 -1.190 3.637 1.00 64.13 H new ATOM 0 HB3 SER A 3 7.601 -0.495 3.363 1.00 64.13 H new ATOM 0 HG SER A 3 7.626 -2.788 3.017 1.00 13.24 H new ATOM 60 N ARG A 4 8.639 -1.292 -0.266 1.00 72.05 N ATOM 61 CA ARG A 4 9.004 -2.093 -1.428 1.00 64.15 C ATOM 62 C ARG A 4 9.478 -1.204 -2.575 1.00 12.04 C ATOM 63 O ARG A 4 8.973 -1.293 -3.694 1.00 32.41 O ATOM 64 CB ARG A 4 7.816 -2.941 -1.884 1.00 74.23 C ATOM 65 CG ARG A 4 8.218 -4.265 -2.513 1.00 34.40 C ATOM 66 CD ARG A 4 8.180 -5.398 -1.499 1.00 12.23 C ATOM 67 NE ARG A 4 6.834 -5.940 -1.333 1.00 52.24 N ATOM 68 CZ ARG A 4 6.575 -7.092 -0.725 1.00 0.22 C ATOM 69 NH1 ARG A 4 7.565 -7.819 -0.226 1.00 42.01 N ATOM 70 NH2 ARG A 4 5.324 -7.518 -0.614 1.00 35.44 N ATOM 0 H ARG A 4 7.647 -1.060 -0.209 1.00 72.05 H new ATOM 0 HA ARG A 4 9.823 -2.752 -1.140 1.00 64.15 H new ATOM 0 HB2 ARG A 4 7.170 -3.136 -1.028 1.00 74.23 H new ATOM 0 HB3 ARG A 4 7.228 -2.371 -2.603 1.00 74.23 H new ATOM 0 HG2 ARG A 4 7.547 -4.494 -3.341 1.00 34.40 H new ATOM 0 HG3 ARG A 4 9.222 -4.181 -2.929 1.00 34.40 H new ATOM 0 HD2 ARG A 4 8.854 -6.193 -1.818 1.00 12.23 H new ATOM 0 HD3 ARG A 4 8.546 -5.037 -0.538 1.00 12.23 H new ATOM 0 HE ARG A 4 6.050 -5.404 -1.705 1.00 52.24 H new ATOM 0 HH11 ARG A 4 8.528 -7.494 -0.309 1.00 42.01 H new ATOM 0 HH12 ARG A 4 7.363 -8.703 0.241 1.00 42.01 H new ATOM 0 HH21 ARG A 4 4.560 -6.961 -0.996 1.00 35.44 H new ATOM 0 HH22 ARG A 4 5.126 -8.403 -0.147 1.00 35.44 H new ATOM 84 N LYS A 5 10.450 -0.345 -2.288 1.00 25.54 N ATOM 85 CA LYS A 5 10.994 0.560 -3.293 1.00 12.11 C ATOM 86 C LYS A 5 12.107 1.421 -2.705 1.00 11.32 C ATOM 87 O LYS A 5 12.222 2.605 -3.021 1.00 73.52 O ATOM 88 CB LYS A 5 9.886 1.454 -3.856 1.00 23.23 C ATOM 89 CG LYS A 5 9.955 1.631 -5.363 1.00 13.34 C ATOM 90 CD LYS A 5 10.373 3.043 -5.740 1.00 23.55 C ATOM 91 CE LYS A 5 11.462 3.036 -6.801 1.00 42.14 C ATOM 92 NZ LYS A 5 11.563 4.347 -7.501 1.00 34.11 N ATOM 0 H LYS A 5 10.878 -0.257 -1.366 1.00 25.54 H new ATOM 0 HA LYS A 5 11.413 -0.042 -4.100 1.00 12.11 H new ATOM 0 HB2 LYS A 5 8.918 1.028 -3.592 1.00 23.23 H new ATOM 0 HB3 LYS A 5 9.944 2.433 -3.380 1.00 23.23 H new ATOM 0 HG2 LYS A 5 10.664 0.917 -5.782 1.00 13.34 H new ATOM 0 HG3 LYS A 5 8.982 1.409 -5.801 1.00 13.34 H new ATOM 0 HD2 LYS A 5 9.508 3.594 -6.109 1.00 23.55 H new ATOM 0 HD3 LYS A 5 10.730 3.567 -4.854 1.00 23.55 H new ATOM 0 HE2 LYS A 5 12.419 2.797 -6.337 1.00 42.14 H new ATOM 0 HE3 LYS A 5 11.255 2.251 -7.528 1.00 42.14 H new ATOM 0 HZ1 LYS A 5 12.316 4.301 -8.216 1.00 34.11 H new ATOM 0 HZ2 LYS A 5 10.658 4.563 -7.965 1.00 34.11 H new ATOM 0 HZ3 LYS A 5 11.785 5.093 -6.811 1.00 34.11 H new ATOM 106 N ASN A 6 12.925 0.819 -1.848 1.00 64.34 N ATOM 107 CA ASN A 6 14.030 1.531 -1.217 1.00 3.00 C ATOM 108 C ASN A 6 14.819 0.605 -0.296 1.00 64.15 C ATOM 109 O ASN A 6 16.038 0.725 -0.174 1.00 74.30 O ATOM 110 CB ASN A 6 13.505 2.730 -0.424 1.00 61.25 C ATOM 111 CG ASN A 6 14.056 4.047 -0.936 1.00 12.03 C ATOM 112 OD1 ASN A 6 14.746 4.777 -0.067 1.00 61.32 O flip ATOM 113 ND2 ASN A 6 13.863 4.404 -2.098 1.00 32.31 N flip ATOM 0 H ASN A 6 12.843 -0.160 -1.575 1.00 64.34 H new ATOM 0 HA ASN A 6 14.696 1.887 -2.003 1.00 3.00 H new ATOM 0 HB2 ASN A 6 12.416 2.749 -0.477 1.00 61.25 H new ATOM 0 HB3 ASN A 6 13.770 2.612 0.627 1.00 61.25 H new ATOM 0 HD21 ASN A 6 13.327 3.811 -2.731 1.00 32.31 H new ATOM 0 HD22 ASN A 6 14.239 5.293 -2.428 1.00 32.31 H new ATOM 120 N GLY A 7 14.115 -0.320 0.349 1.00 50.00 N ATOM 121 CA GLY A 7 14.766 -1.254 1.250 1.00 53.54 C ATOM 122 C GLY A 7 15.265 -0.586 2.516 1.00 53.45 C ATOM 123 O GLY A 7 16.239 0.167 2.485 1.00 31.14 O ATOM 0 H GLY A 7 13.106 -0.440 0.264 1.00 50.00 H new ATOM 0 HA2 GLY A 7 14.067 -2.048 1.513 1.00 53.54 H new ATOM 0 HA3 GLY A 7 15.604 -1.725 0.737 1.00 53.54 H new ATOM 127 N ILE A 8 14.595 -0.859 3.630 1.00 25.43 N ATOM 128 CA ILE A 8 14.977 -0.279 4.912 1.00 52.23 C ATOM 129 C ILE A 8 16.375 -0.726 5.324 1.00 62.34 C ATOM 130 O ILE A 8 17.325 0.055 5.286 1.00 14.12 O ATOM 131 CB ILE A 8 13.980 -0.661 6.022 1.00 50.32 C ATOM 132 CG1 ILE A 8 12.569 -0.199 5.651 1.00 20.13 C ATOM 133 CG2 ILE A 8 14.409 -0.056 7.350 1.00 23.12 C ATOM 134 CD1 ILE A 8 11.723 -1.285 5.025 1.00 70.15 C ATOM 0 H ILE A 8 13.785 -1.478 3.671 1.00 25.43 H new ATOM 0 HA ILE A 8 14.968 0.803 4.783 1.00 52.23 H new ATOM 0 HB ILE A 8 13.972 -1.746 6.125 1.00 50.32 H new ATOM 0 HG12 ILE A 8 12.069 0.169 6.547 1.00 20.13 H new ATOM 0 HG13 ILE A 8 12.640 0.640 4.958 1.00 20.13 H new ATOM 0 HG21 ILE A 8 13.695 -0.335 8.125 1.00 23.12 H new ATOM 0 HG22 ILE A 8 15.398 -0.429 7.617 1.00 23.12 H new ATOM 0 HG23 ILE A 8 14.443 1.030 7.261 1.00 23.12 H new ATOM 0 HD11 ILE A 8 10.737 -0.887 4.788 1.00 70.15 H new ATOM 0 HD12 ILE A 8 12.201 -1.637 4.111 1.00 70.15 H new ATOM 0 HD13 ILE A 8 11.621 -2.115 5.724 1.00 70.15 H new ATOM 146 N GLY A 9 16.495 -1.991 5.715 1.00 35.35 N ATOM 147 CA GLY A 9 17.781 -2.522 6.127 1.00 31.22 C ATOM 148 C GLY A 9 18.801 -2.506 5.006 1.00 54.22 C ATOM 149 O GLY A 9 20.006 -2.558 5.252 1.00 12.14 O ATOM 0 H GLY A 9 15.724 -2.658 5.754 1.00 35.35 H new ATOM 0 HA2 GLY A 9 18.159 -1.939 6.967 1.00 31.22 H new ATOM 0 HA3 GLY A 9 17.652 -3.545 6.482 1.00 31.22 H new ATOM 153 N TYR A 10 18.318 -2.435 3.770 1.00 13.04 N ATOM 154 CA TYR A 10 19.196 -2.416 2.606 1.00 32.35 C ATOM 155 C TYR A 10 20.070 -1.166 2.604 1.00 61.13 C ATOM 156 O TYR A 10 21.294 -1.251 2.504 1.00 32.14 O ATOM 157 CB TYR A 10 18.372 -2.479 1.319 1.00 22.11 C ATOM 158 CG TYR A 10 17.828 -3.857 1.015 1.00 45.23 C ATOM 159 CD1 TYR A 10 16.691 -4.333 1.655 1.00 53.14 C ATOM 160 CD2 TYR A 10 18.453 -4.683 0.088 1.00 12.42 C ATOM 161 CE1 TYR A 10 16.191 -5.591 1.380 1.00 34.23 C ATOM 162 CE2 TYR A 10 17.959 -5.942 -0.193 1.00 50.45 C ATOM 163 CZ TYR A 10 16.828 -6.391 0.455 1.00 31.52 C ATOM 164 OH TYR A 10 16.334 -7.646 0.178 1.00 13.55 O ATOM 0 H TYR A 10 17.323 -2.390 3.549 1.00 13.04 H new ATOM 0 HA TYR A 10 19.845 -3.290 2.657 1.00 32.35 H new ATOM 0 HB2 TYR A 10 17.541 -1.778 1.395 1.00 22.11 H new ATOM 0 HB3 TYR A 10 18.991 -2.150 0.485 1.00 22.11 H new ATOM 0 HD1 TYR A 10 16.189 -3.709 2.380 1.00 53.14 H new ATOM 0 HD2 TYR A 10 19.340 -4.335 -0.421 1.00 12.42 H new ATOM 0 HE1 TYR A 10 15.306 -5.946 1.887 1.00 34.23 H new ATOM 0 HE2 TYR A 10 18.456 -6.571 -0.916 1.00 50.45 H new ATOM 0 HH TYR A 10 16.898 -8.078 -0.496 1.00 13.55 H new ATOM 174 N ALA A 11 19.432 -0.006 2.714 1.00 50.50 N ATOM 175 CA ALA A 11 20.150 1.263 2.727 1.00 21.20 C ATOM 176 C ALA A 11 20.934 1.436 4.023 1.00 1.54 C ATOM 177 O ALA A 11 22.153 1.608 4.004 1.00 64.31 O ATOM 178 CB ALA A 11 19.181 2.420 2.535 1.00 31.01 C ATOM 0 H ALA A 11 18.419 0.082 2.795 1.00 50.50 H new ATOM 0 HA ALA A 11 20.861 1.259 1.901 1.00 21.20 H new ATOM 0 HB1 ALA A 11 19.731 3.361 2.547 1.00 31.01 H new ATOM 0 HB2 ALA A 11 18.669 2.311 1.579 1.00 31.01 H new ATOM 0 HB3 ALA A 11 18.448 2.418 3.341 1.00 31.01 H new ATOM 184 N ILE A 12 20.227 1.392 5.147 1.00 21.15 N ATOM 185 CA ILE A 12 20.858 1.544 6.453 1.00 60.14 C ATOM 186 C ILE A 12 22.033 0.585 6.610 1.00 20.14 C ATOM 187 O ILE A 12 23.125 0.985 7.012 1.00 71.02 O ATOM 188 CB ILE A 12 19.854 1.300 7.595 1.00 42.41 C ATOM 189 CG1 ILE A 12 18.684 2.280 7.492 1.00 14.31 C ATOM 190 CG2 ILE A 12 20.545 1.432 8.944 1.00 30.31 C ATOM 191 CD1 ILE A 12 17.334 1.636 7.720 1.00 22.14 C ATOM 0 H ILE A 12 19.217 1.252 5.180 1.00 21.15 H new ATOM 0 HA ILE A 12 21.220 2.571 6.512 1.00 60.14 H new ATOM 0 HB ILE A 12 19.463 0.286 7.506 1.00 42.41 H new ATOM 0 HG12 ILE A 12 18.824 3.078 8.221 1.00 14.31 H new ATOM 0 HG13 ILE A 12 18.694 2.743 6.505 1.00 14.31 H new ATOM 0 HG21 ILE A 12 19.823 1.257 9.741 1.00 30.31 H new ATOM 0 HG22 ILE A 12 21.348 0.699 9.015 1.00 30.31 H new ATOM 0 HG23 ILE A 12 20.960 2.435 9.044 1.00 30.31 H new ATOM 0 HD11 ILE A 12 16.552 2.390 7.632 1.00 22.14 H new ATOM 0 HD12 ILE A 12 17.172 0.857 6.975 1.00 22.14 H new ATOM 0 HD13 ILE A 12 17.304 1.197 8.717 1.00 22.14 H new ATOM 203 N GLY A 13 21.801 -0.685 6.290 1.00 41.45 N ATOM 204 CA GLY A 13 22.850 -1.681 6.401 1.00 61.24 C ATOM 205 C GLY A 13 24.025 -1.391 5.488 1.00 1.51 C ATOM 206 O GLY A 13 25.159 -1.768 5.785 1.00 11.32 O ATOM 0 H GLY A 13 20.905 -1.041 5.956 1.00 41.45 H new ATOM 0 HA2 GLY A 13 23.198 -1.724 7.433 1.00 61.24 H new ATOM 0 HA3 GLY A 13 22.441 -2.663 6.161 1.00 61.24 H new ATOM 210 N TYR A 14 23.755 -0.720 4.374 1.00 52.20 N ATOM 211 CA TYR A 14 24.798 -0.382 3.413 1.00 61.42 C ATOM 212 C TYR A 14 25.850 0.523 4.046 1.00 51.30 C ATOM 213 O TYR A 14 27.046 0.241 3.985 1.00 61.10 O ATOM 214 CB TYR A 14 24.190 0.303 2.188 1.00 71.52 C ATOM 215 CG TYR A 14 25.101 0.306 0.981 1.00 21.41 C ATOM 216 CD1 TYR A 14 26.079 1.281 0.827 1.00 21.43 C ATOM 217 CD2 TYR A 14 24.983 -0.666 -0.005 1.00 45.44 C ATOM 218 CE1 TYR A 14 26.913 1.288 -0.274 1.00 24.12 C ATOM 219 CE2 TYR A 14 25.814 -0.667 -1.109 1.00 44.10 C ATOM 220 CZ TYR A 14 26.778 0.312 -1.239 1.00 35.12 C ATOM 221 OH TYR A 14 27.606 0.315 -2.337 1.00 62.24 O ATOM 0 H TYR A 14 22.822 -0.399 4.114 1.00 52.20 H new ATOM 0 HA TYR A 14 25.282 -1.307 3.101 1.00 61.42 H new ATOM 0 HB2 TYR A 14 23.258 -0.198 1.928 1.00 71.52 H new ATOM 0 HB3 TYR A 14 23.938 1.332 2.445 1.00 71.52 H new ATOM 0 HD1 TYR A 14 26.189 2.046 1.581 1.00 21.43 H new ATOM 0 HD2 TYR A 14 24.229 -1.433 0.093 1.00 45.44 H new ATOM 0 HE1 TYR A 14 27.667 2.054 -0.379 1.00 24.12 H new ATOM 0 HE2 TYR A 14 25.710 -1.430 -1.866 1.00 44.10 H new ATOM 0 HH TYR A 14 27.380 -0.440 -2.919 1.00 62.24 H new ATOM 231 N ALA A 15 25.394 1.613 4.655 1.00 51.14 N ATOM 232 CA ALA A 15 26.294 2.560 5.302 1.00 73.22 C ATOM 233 C ALA A 15 26.947 1.942 6.533 1.00 24.21 C ATOM 234 O ALA A 15 28.138 2.137 6.780 1.00 34.13 O ATOM 235 CB ALA A 15 25.542 3.827 5.681 1.00 44.42 C ATOM 0 H ALA A 15 24.407 1.862 4.714 1.00 51.14 H new ATOM 0 HA ALA A 15 27.083 2.816 4.595 1.00 73.22 H new ATOM 0 HB1 ALA A 15 26.226 4.526 6.163 1.00 44.42 H new ATOM 0 HB2 ALA A 15 25.127 4.286 4.784 1.00 44.42 H new ATOM 0 HB3 ALA A 15 24.733 3.578 6.368 1.00 44.42 H new ATOM 241 N PHE A 16 26.162 1.196 7.303 1.00 12.21 N ATOM 242 CA PHE A 16 26.664 0.551 8.510 1.00 23.23 C ATOM 243 C PHE A 16 27.917 -0.267 8.209 1.00 40.41 C ATOM 244 O PHE A 16 28.905 -0.201 8.939 1.00 32.33 O ATOM 245 CB PHE A 16 25.588 -0.351 9.118 1.00 14.52 C ATOM 246 CG PHE A 16 24.947 0.226 10.348 1.00 3.34 C ATOM 247 CD1 PHE A 16 25.716 0.571 11.448 1.00 12.35 C ATOM 248 CD2 PHE A 16 23.577 0.424 10.404 1.00 1.24 C ATOM 249 CE1 PHE A 16 25.129 1.101 12.582 1.00 50.51 C ATOM 250 CE2 PHE A 16 22.985 0.954 11.535 1.00 13.51 C ATOM 251 CZ PHE A 16 23.762 1.294 12.625 1.00 50.52 C ATOM 0 H PHE A 16 25.175 1.023 7.112 1.00 12.21 H new ATOM 0 HA PHE A 16 26.923 1.331 9.227 1.00 23.23 H new ATOM 0 HB2 PHE A 16 24.817 -0.539 8.370 1.00 14.52 H new ATOM 0 HB3 PHE A 16 26.032 -1.315 9.367 1.00 14.52 H new ATOM 0 HD1 PHE A 16 26.786 0.424 11.419 1.00 12.35 H new ATOM 0 HD2 PHE A 16 22.965 0.161 9.554 1.00 1.24 H new ATOM 0 HE1 PHE A 16 25.739 1.364 13.434 1.00 50.51 H new ATOM 0 HE2 PHE A 16 21.916 1.102 11.566 1.00 13.51 H new ATOM 0 HZ PHE A 16 23.302 1.710 13.509 1.00 50.52 H new ATOM 261 N GLY A 17 27.867 -1.037 7.127 1.00 65.35 N ATOM 262 CA GLY A 17 29.003 -1.857 6.747 1.00 21.31 C ATOM 263 C GLY A 17 30.238 -1.032 6.443 1.00 72.44 C ATOM 264 O GLY A 17 31.362 -1.474 6.679 1.00 33.33 O ATOM 0 H GLY A 17 27.061 -1.108 6.507 1.00 65.35 H new ATOM 0 HA2 GLY A 17 29.227 -2.557 7.552 1.00 21.31 H new ATOM 0 HA3 GLY A 17 28.742 -2.451 5.871 1.00 21.31 H new ATOM 268 N ALA A 18 30.029 0.169 5.915 1.00 43.35 N ATOM 269 CA ALA A 18 31.135 1.058 5.577 1.00 35.25 C ATOM 270 C ALA A 18 31.734 1.688 6.830 1.00 13.30 C ATOM 271 O ALA A 18 32.954 1.780 6.968 1.00 34.14 O ATOM 272 CB ALA A 18 30.668 2.138 4.612 1.00 21.52 C ATOM 0 H ALA A 18 29.105 0.549 5.712 1.00 43.35 H new ATOM 0 HA ALA A 18 31.911 0.465 5.093 1.00 35.25 H new ATOM 0 HB1 ALA A 18 31.504 2.794 4.368 1.00 21.52 H new ATOM 0 HB2 ALA A 18 30.293 1.674 3.700 1.00 21.52 H new ATOM 0 HB3 ALA A 18 29.872 2.721 5.076 1.00 21.52 H new ATOM 278 N VAL A 19 30.868 2.123 7.740 1.00 30.45 N ATOM 279 CA VAL A 19 31.312 2.744 8.982 1.00 0.42 C ATOM 280 C VAL A 19 32.303 1.851 9.721 1.00 55.14 C ATOM 281 O VAL A 19 33.159 2.336 10.459 1.00 41.10 O ATOM 282 CB VAL A 19 30.123 3.052 9.912 1.00 3.40 C ATOM 283 CG1 VAL A 19 30.615 3.578 11.252 1.00 45.11 C ATOM 284 CG2 VAL A 19 29.177 4.046 9.255 1.00 2.11 C ATOM 0 H VAL A 19 29.855 2.057 7.640 1.00 30.45 H new ATOM 0 HA VAL A 19 31.803 3.678 8.710 1.00 0.42 H new ATOM 0 HB VAL A 19 29.575 2.127 10.091 1.00 3.40 H new ATOM 0 HG11 VAL A 19 29.761 3.790 11.895 1.00 45.11 H new ATOM 0 HG12 VAL A 19 31.250 2.829 11.726 1.00 45.11 H new ATOM 0 HG13 VAL A 19 31.187 4.492 11.096 1.00 45.11 H new ATOM 0 HG21 VAL A 19 28.343 4.252 9.926 1.00 2.11 H new ATOM 0 HG22 VAL A 19 29.711 4.973 9.045 1.00 2.11 H new ATOM 0 HG23 VAL A 19 28.798 3.626 8.323 1.00 2.11 H new ATOM 294 N GLU A 20 32.179 0.544 9.515 1.00 30.52 N ATOM 295 CA GLU A 20 33.064 -0.418 10.162 1.00 1.35 C ATOM 296 C GLU A 20 34.437 -0.426 9.497 1.00 24.42 C ATOM 297 O GLU A 20 35.466 -0.437 10.173 1.00 2.22 O ATOM 298 CB GLU A 20 32.453 -1.820 10.115 1.00 42.34 C ATOM 299 CG GLU A 20 30.943 -1.832 10.281 1.00 11.42 C ATOM 300 CD GLU A 20 30.454 -3.021 11.085 1.00 70.25 C ATOM 301 OE1 GLU A 20 30.758 -3.086 12.294 1.00 74.31 O ATOM 302 OE2 GLU A 20 29.767 -3.887 10.503 1.00 61.02 O ATOM 0 H GLU A 20 31.475 0.127 8.906 1.00 30.52 H new ATOM 0 HA GLU A 20 33.185 -0.118 11.203 1.00 1.35 H new ATOM 0 HB2 GLU A 20 32.709 -2.287 9.164 1.00 42.34 H new ATOM 0 HB3 GLU A 20 32.901 -2.429 10.900 1.00 42.34 H new ATOM 0 HG2 GLU A 20 30.628 -0.912 10.772 1.00 11.42 H new ATOM 0 HG3 GLU A 20 30.473 -1.845 9.298 1.00 11.42 H new ATOM 309 N ARG A 21 34.445 -0.423 8.168 1.00 14.32 N ATOM 310 CA ARG A 21 35.690 -0.432 7.411 1.00 63.11 C ATOM 311 C ARG A 21 36.556 0.771 7.774 1.00 63.31 C ATOM 312 O ARG A 21 37.783 0.708 7.706 1.00 24.41 O ATOM 313 CB ARG A 21 35.399 -0.430 5.909 1.00 0.41 C ATOM 314 CG ARG A 21 35.387 -1.817 5.289 1.00 64.13 C ATOM 315 CD ARG A 21 36.262 -1.879 4.046 1.00 24.35 C ATOM 316 NE ARG A 21 35.931 -3.023 3.200 1.00 4.34 N ATOM 317 CZ ARG A 21 36.296 -4.270 3.475 1.00 63.10 C ATOM 318 NH1 ARG A 21 37.000 -4.533 4.567 1.00 30.34 N ATOM 319 NH2 ARG A 21 35.957 -5.257 2.656 1.00 32.51 N ATOM 0 H ARG A 21 33.602 -0.414 7.593 1.00 14.32 H new ATOM 0 HA ARG A 21 36.235 -1.341 7.667 1.00 63.11 H new ATOM 0 HB2 ARG A 21 34.433 0.045 5.735 1.00 0.41 H new ATOM 0 HB3 ARG A 21 36.149 0.178 5.403 1.00 0.41 H new ATOM 0 HG2 ARG A 21 35.738 -2.546 6.019 1.00 64.13 H new ATOM 0 HG3 ARG A 21 34.365 -2.092 5.030 1.00 64.13 H new ATOM 0 HD2 ARG A 21 36.144 -0.959 3.474 1.00 24.35 H new ATOM 0 HD3 ARG A 21 37.309 -1.938 4.342 1.00 24.35 H new ATOM 0 HE ARG A 21 35.390 -2.855 2.352 1.00 4.34 H new ATOM 0 HH11 ARG A 21 37.263 -3.777 5.199 1.00 30.34 H new ATOM 0 HH12 ARG A 21 37.279 -5.492 4.775 1.00 30.34 H new ATOM 0 HH21 ARG A 21 35.416 -5.058 1.815 1.00 32.51 H new ATOM 0 HH22 ARG A 21 36.238 -6.215 2.868 1.00 32.51 H new ATOM 333 N ALA A 22 35.908 1.865 8.159 1.00 42.34 N ATOM 334 CA ALA A 22 36.619 3.082 8.534 1.00 74.45 C ATOM 335 C ALA A 22 37.552 2.831 9.713 1.00 35.14 C ATOM 336 O ALA A 22 38.721 3.214 9.686 1.00 40.54 O ATOM 337 CB ALA A 22 35.630 4.189 8.866 1.00 12.11 C ATOM 0 H ALA A 22 34.892 1.934 8.220 1.00 42.34 H new ATOM 0 HA ALA A 22 37.226 3.396 7.685 1.00 74.45 H new ATOM 0 HB1 ALA A 22 36.174 5.092 9.144 1.00 12.11 H new ATOM 0 HB2 ALA A 22 35.008 4.394 7.995 1.00 12.11 H new ATOM 0 HB3 ALA A 22 34.998 3.875 9.697 1.00 12.11 H new ATOM 343 N VAL A 23 37.027 2.185 10.750 1.00 13.31 N ATOM 344 CA VAL A 23 37.813 1.883 11.940 1.00 0.02 C ATOM 345 C VAL A 23 38.677 0.645 11.728 1.00 45.30 C ATOM 346 O VAL A 23 39.799 0.564 12.230 1.00 3.33 O ATOM 347 CB VAL A 23 36.910 1.661 13.168 1.00 60.30 C ATOM 348 CG1 VAL A 23 37.707 1.823 14.453 1.00 31.45 C ATOM 349 CG2 VAL A 23 35.728 2.618 13.140 1.00 71.33 C ATOM 0 H VAL A 23 36.061 1.861 10.790 1.00 13.31 H new ATOM 0 HA VAL A 23 38.456 2.744 12.122 1.00 0.02 H new ATOM 0 HB VAL A 23 36.524 0.642 13.134 1.00 60.30 H new ATOM 0 HG11 VAL A 23 37.053 1.663 15.310 1.00 31.45 H new ATOM 0 HG12 VAL A 23 38.517 1.094 14.473 1.00 31.45 H new ATOM 0 HG13 VAL A 23 38.124 2.829 14.498 1.00 31.45 H new ATOM 0 HG21 VAL A 23 35.101 2.447 14.015 1.00 71.33 H new ATOM 0 HG22 VAL A 23 36.092 3.646 13.149 1.00 71.33 H new ATOM 0 HG23 VAL A 23 35.144 2.448 12.236 1.00 71.33 H new ATOM 359 N LEU A 24 38.149 -0.317 10.980 1.00 21.34 N ATOM 360 CA LEU A 24 38.873 -1.553 10.700 1.00 14.32 C ATOM 361 C LEU A 24 40.234 -1.257 10.079 1.00 22.43 C ATOM 362 O LEU A 24 41.249 -1.820 10.488 1.00 42.03 O ATOM 363 CB LEU A 24 38.055 -2.445 9.764 1.00 1.42 C ATOM 364 CG LEU A 24 38.038 -3.936 10.103 1.00 14.52 C ATOM 365 CD1 LEU A 24 36.635 -4.379 10.490 1.00 2.40 C ATOM 366 CD2 LEU A 24 38.553 -4.755 8.929 1.00 22.44 C ATOM 0 H LEU A 24 37.223 -0.266 10.556 1.00 21.34 H new ATOM 0 HA LEU A 24 39.031 -2.075 11.644 1.00 14.32 H new ATOM 0 HB2 LEU A 24 37.027 -2.083 9.756 1.00 1.42 H new ATOM 0 HB3 LEU A 24 38.442 -2.327 8.752 1.00 1.42 H new ATOM 0 HG LEU A 24 38.698 -4.104 10.954 1.00 14.52 H new ATOM 0 HD11 LEU A 24 36.642 -5.443 10.728 1.00 2.40 H new ATOM 0 HD12 LEU A 24 36.303 -3.814 11.361 1.00 2.40 H new ATOM 0 HD13 LEU A 24 35.954 -4.198 9.659 1.00 2.40 H new ATOM 0 HD21 LEU A 24 38.534 -5.814 9.188 1.00 22.44 H new ATOM 0 HD22 LEU A 24 37.919 -4.583 8.059 1.00 22.44 H new ATOM 0 HD23 LEU A 24 39.575 -4.456 8.698 1.00 22.44 H new ATOM 378 N GLY A 25 40.248 -0.369 9.090 1.00 11.23 N ATOM 379 CA GLY A 25 41.490 -0.012 8.430 1.00 24.45 C ATOM 380 C GLY A 25 41.289 1.005 7.325 1.00 12.34 C ATOM 381 O GLY A 25 41.616 0.748 6.168 1.00 41.03 O ATOM 0 H GLY A 25 39.421 0.110 8.734 1.00 11.23 H new ATOM 0 HA2 GLY A 25 42.186 0.389 9.166 1.00 24.45 H new ATOM 0 HA3 GLY A 25 41.948 -0.910 8.014 1.00 24.45 H new ATOM 385 N GLY A 26 40.746 2.165 7.683 1.00 42.42 N ATOM 386 CA GLY A 26 40.509 3.207 6.701 1.00 52.23 C ATOM 387 C GLY A 26 41.002 4.564 7.164 1.00 63.44 C ATOM 388 O GLY A 26 42.111 4.977 6.825 1.00 25.35 O ATOM 0 H GLY A 26 40.466 2.401 8.635 1.00 42.42 H new ATOM 0 HA2 GLY A 26 41.006 2.942 5.768 1.00 52.23 H new ATOM 0 HA3 GLY A 26 39.442 3.265 6.488 1.00 52.23 H new ATOM 392 N SER A 27 40.176 5.259 7.938 1.00 2.53 N ATOM 393 CA SER A 27 40.533 6.580 8.444 1.00 54.03 C ATOM 394 C SER A 27 41.763 6.504 9.342 1.00 23.11 C ATOM 395 O SER A 27 41.834 5.672 10.247 1.00 43.01 O ATOM 396 CB SER A 27 39.360 7.187 9.216 1.00 10.23 C ATOM 397 OG SER A 27 38.123 6.851 8.613 1.00 73.32 O ATOM 0 H SER A 27 39.255 4.930 8.229 1.00 2.53 H new ATOM 0 HA SER A 27 40.767 7.218 7.591 1.00 54.03 H new ATOM 0 HB2 SER A 27 39.375 6.830 10.246 1.00 10.23 H new ATOM 0 HB3 SER A 27 39.467 8.271 9.253 1.00 10.23 H new ATOM 0 HG SER A 27 37.390 7.250 9.127 1.00 73.32 H new ATOM 403 N ARG A 28 42.731 7.378 9.085 1.00 13.21 N ATOM 404 CA ARG A 28 43.960 7.410 9.869 1.00 54.12 C ATOM 405 C ARG A 28 43.755 8.181 11.169 1.00 2.45 C ATOM 406 O ARG A 28 44.406 9.199 11.408 1.00 14.02 O ATOM 407 CB ARG A 28 45.090 8.047 9.058 1.00 22.33 C ATOM 408 CG ARG A 28 44.748 9.424 8.514 1.00 64.01 C ATOM 409 CD ARG A 28 44.671 9.419 6.995 1.00 13.22 C ATOM 410 NE ARG A 28 45.944 9.786 6.381 1.00 52.22 N ATOM 411 CZ ARG A 28 46.183 9.699 5.077 1.00 31.11 C ATOM 412 NH1 ARG A 28 45.240 9.260 4.255 1.00 61.42 N ATOM 413 NH2 ARG A 28 47.367 10.052 4.593 1.00 20.13 N ATOM 0 H ARG A 28 42.688 8.073 8.340 1.00 13.21 H new ATOM 0 HA ARG A 28 44.232 6.384 10.115 1.00 54.12 H new ATOM 0 HB2 ARG A 28 45.978 8.124 9.686 1.00 22.33 H new ATOM 0 HB3 ARG A 28 45.344 7.390 8.226 1.00 22.33 H new ATOM 0 HG2 ARG A 28 43.794 9.753 8.927 1.00 64.01 H new ATOM 0 HG3 ARG A 28 45.501 10.142 8.839 1.00 64.01 H new ATOM 0 HD2 ARG A 28 44.375 8.428 6.650 1.00 13.22 H new ATOM 0 HD3 ARG A 28 43.898 10.114 6.669 1.00 13.22 H new ATOM 0 HE ARG A 28 46.690 10.128 6.986 1.00 52.22 H new ATOM 0 HH11 ARG A 28 44.329 8.988 4.623 1.00 61.42 H new ATOM 0 HH12 ARG A 28 45.426 9.194 3.254 1.00 61.42 H new ATOM 0 HH21 ARG A 28 48.095 10.391 5.222 1.00 20.13 H new ATOM 0 HH22 ARG A 28 47.549 9.985 3.592 1.00 20.13 H new ATOM 427 N ASP A 29 42.848 7.690 12.006 1.00 54.21 N ATOM 428 CA ASP A 29 42.557 8.333 13.283 1.00 64.54 C ATOM 429 C ASP A 29 41.504 7.548 14.059 1.00 61.04 C ATOM 430 O ASP A 29 40.771 6.740 13.487 1.00 24.04 O ATOM 431 CB ASP A 29 42.080 9.768 13.059 1.00 54.15 C ATOM 432 CG ASP A 29 41.338 9.933 11.747 1.00 52.32 C ATOM 433 OD1 ASP A 29 40.455 9.100 11.456 1.00 15.02 O ATOM 434 OD2 ASP A 29 41.641 10.896 11.010 1.00 21.53 O ATOM 0 H ASP A 29 42.301 6.849 11.824 1.00 54.21 H new ATOM 0 HA ASP A 29 43.475 8.352 13.870 1.00 64.54 H new ATOM 0 HB2 ASP A 29 41.428 10.064 13.881 1.00 54.15 H new ATOM 0 HB3 ASP A 29 42.938 10.440 13.075 1.00 54.15 H new ATOM 439 N TYR A 30 41.435 7.791 15.363 1.00 71.23 N ATOM 440 CA TYR A 30 40.474 7.105 16.218 1.00 71.50 C ATOM 441 C TYR A 30 40.757 5.606 16.263 1.00 41.13 C ATOM 442 O TYR A 30 40.098 4.818 15.586 1.00 40.22 O ATOM 443 CB TYR A 30 39.049 7.351 15.719 1.00 31.15 C ATOM 444 CG TYR A 30 38.766 8.798 15.387 1.00 54.33 C ATOM 445 CD1 TYR A 30 39.171 9.820 16.237 1.00 32.41 C ATOM 446 CD2 TYR A 30 38.093 9.145 14.221 1.00 63.41 C ATOM 447 CE1 TYR A 30 38.913 11.143 15.937 1.00 2.22 C ATOM 448 CE2 TYR A 30 37.833 10.466 13.912 1.00 33.22 C ATOM 449 CZ TYR A 30 38.244 11.461 14.774 1.00 42.33 C ATOM 450 OH TYR A 30 37.987 12.779 14.471 1.00 60.33 O ATOM 0 H TYR A 30 42.033 8.458 15.851 1.00 71.23 H new ATOM 0 HA TYR A 30 40.573 7.506 17.227 1.00 71.50 H new ATOM 0 HB2 TYR A 30 38.873 6.742 14.832 1.00 31.15 H new ATOM 0 HB3 TYR A 30 38.344 7.017 16.480 1.00 31.15 H new ATOM 0 HD1 TYR A 30 39.697 9.575 17.148 1.00 32.41 H new ATOM 0 HD2 TYR A 30 37.768 8.368 13.545 1.00 63.41 H new ATOM 0 HE1 TYR A 30 39.234 11.925 16.610 1.00 2.22 H new ATOM 0 HE2 TYR A 30 37.311 10.718 13.001 1.00 33.22 H new ATOM 0 HH TYR A 30 37.509 12.831 13.617 1.00 60.33 H new ATOM 460 N ASN A 31 41.743 5.221 17.066 1.00 30.44 N ATOM 461 CA ASN A 31 42.115 3.817 17.201 1.00 71.11 C ATOM 462 C ASN A 31 43.266 3.651 18.189 1.00 51.34 C ATOM 463 O ASN A 31 43.276 2.723 18.997 1.00 3.03 O ATOM 464 CB ASN A 31 42.509 3.239 15.840 1.00 51.41 C ATOM 465 CG ASN A 31 41.538 2.178 15.359 1.00 11.31 C ATOM 466 OD1 ASN A 31 41.133 1.301 16.121 1.00 33.35 O ATOM 467 ND2 ASN A 31 41.160 2.254 14.088 1.00 3.43 N ATOM 0 H ASN A 31 42.299 5.861 17.633 1.00 30.44 H new ATOM 0 HA ASN A 31 41.251 3.273 17.583 1.00 71.11 H new ATOM 0 HB2 ASN A 31 42.556 4.044 15.106 1.00 51.41 H new ATOM 0 HB3 ASN A 31 43.509 2.809 15.906 1.00 51.41 H new ATOM 0 HD21 ASN A 31 40.508 1.568 13.708 1.00 3.43 H new ATOM 0 HD22 ASN A 31 41.521 2.999 13.492 1.00 3.43 H new ATOM 474 N LYS A 32 44.234 4.558 18.117 1.00 3.35 N ATOM 475 CA LYS A 32 45.390 4.516 19.006 1.00 71.45 C ATOM 476 C LYS A 32 46.115 3.179 18.891 1.00 61.50 C ATOM 477 O LYS A 32 47.265 3.120 18.456 1.00 44.52 O ATOM 478 CB LYS A 32 44.955 4.749 20.454 1.00 52.40 C ATOM 479 CG LYS A 32 45.696 5.886 21.136 1.00 42.22 C ATOM 480 CD LYS A 32 44.814 7.113 21.292 1.00 53.34 C ATOM 481 CE LYS A 32 43.938 7.016 22.531 1.00 0.35 C ATOM 482 NZ LYS A 32 42.631 6.367 22.238 1.00 75.13 N ATOM 0 H LYS A 32 44.241 5.332 17.452 1.00 3.35 H new ATOM 0 HA LYS A 32 46.076 5.309 18.708 1.00 71.45 H new ATOM 0 HB2 LYS A 32 43.886 4.960 20.474 1.00 52.40 H new ATOM 0 HB3 LYS A 32 45.110 3.832 21.023 1.00 52.40 H new ATOM 0 HG2 LYS A 32 46.043 5.559 22.116 1.00 42.22 H new ATOM 0 HG3 LYS A 32 46.581 6.145 20.555 1.00 42.22 H new ATOM 0 HD2 LYS A 32 45.437 8.005 21.355 1.00 53.34 H new ATOM 0 HD3 LYS A 32 44.185 7.225 20.409 1.00 53.34 H new ATOM 0 HE2 LYS A 32 44.460 6.449 23.301 1.00 0.35 H new ATOM 0 HE3 LYS A 32 43.765 8.015 22.933 1.00 0.35 H new ATOM 0 HZ1 LYS A 32 41.933 6.654 22.953 1.00 75.13 H new ATOM 0 HZ2 LYS A 32 42.302 6.659 21.296 1.00 75.13 H new ATOM 0 HZ3 LYS A 32 42.744 5.333 22.260 1.00 75.13 H new TER 496 LYS A 32