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 180:sc= 0 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 ASN : amide:sc= -1.3 X(o=-1.3,f=-1.3) 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= -0.0105 USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 ASN : amide:sc= -0.198 X(o=-0.2,f=-0.015) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 5.043 -0.351 -2.204 1.00 10.11 N ATOM 2 CA ARG A 1 5.912 0.805 -2.021 1.00 42.21 C ATOM 3 C ARG A 1 7.200 0.409 -1.304 1.00 53.40 C ATOM 4 O ARG A 1 7.182 0.057 -0.124 1.00 52.44 O ATOM 5 CB ARG A 1 5.188 1.894 -1.228 1.00 0.24 C ATOM 6 CG ARG A 1 5.706 3.296 -1.505 1.00 12.12 C ATOM 7 CD ARG A 1 4.722 4.098 -2.342 1.00 72.24 C ATOM 8 NE ARG A 1 4.912 3.875 -3.773 1.00 73.51 N ATOM 9 CZ ARG A 1 5.944 4.351 -4.461 1.00 14.14 C ATOM 10 NH1 ARG A 1 6.874 5.073 -3.851 1.00 52.23 N ATOM 11 NH2 ARG A 1 6.047 4.105 -5.760 1.00 52.14 N ATOM 0 H1 ARG A 1 4.174 -0.058 -2.694 1.00 10.11 H new ATOM 0 H2 ARG A 1 5.535 -1.069 -2.773 1.00 10.11 H new ATOM 0 H3 ARG A 1 4.799 -0.752 -1.276 1.00 10.11 H new ATOM 0 HA ARG A 1 6.170 1.194 -3.006 1.00 42.21 H new ATOM 0 HB2 ARG A 1 4.124 1.856 -1.463 1.00 0.24 H new ATOM 0 HB3 ARG A 1 5.287 1.683 -0.163 1.00 0.24 H new ATOM 0 HG2 ARG A 1 5.887 3.811 -0.562 1.00 12.12 H new ATOM 0 HG3 ARG A 1 6.662 3.236 -2.024 1.00 12.12 H new ATOM 0 HD2 ARG A 1 3.704 3.825 -2.065 1.00 72.24 H new ATOM 0 HD3 ARG A 1 4.839 5.159 -2.122 1.00 72.24 H new ATOM 0 HE ARG A 1 4.214 3.323 -4.272 1.00 73.51 H new ATOM 0 HH11 ARG A 1 6.798 5.264 -2.852 1.00 52.23 H new ATOM 0 HH12 ARG A 1 7.666 5.438 -4.381 1.00 52.23 H new ATOM 0 HH21 ARG A 1 5.333 3.550 -6.232 1.00 52.14 H new ATOM 0 HH22 ARG A 1 6.840 4.471 -6.287 1.00 52.14 H new ATOM 25 N ARG A 2 8.315 0.469 -2.025 1.00 13.12 N ATOM 26 CA ARG A 2 9.611 0.115 -1.458 1.00 54.41 C ATOM 27 C ARG A 2 10.728 0.924 -2.111 1.00 22.34 C ATOM 28 O ARG A 2 10.888 0.908 -3.331 1.00 64.40 O ATOM 29 CB ARG A 2 9.878 -1.380 -1.636 1.00 33.40 C ATOM 30 CG ARG A 2 9.739 -1.857 -3.073 1.00 20.25 C ATOM 31 CD ARG A 2 9.916 -3.364 -3.179 1.00 4.30 C ATOM 32 NE ARG A 2 11.184 -3.722 -3.810 1.00 74.52 N ATOM 33 CZ ARG A 2 11.410 -3.619 -5.115 1.00 10.30 C ATOM 34 NH1 ARG A 2 10.459 -3.169 -5.922 1.00 44.34 N ATOM 35 NH2 ARG A 2 12.590 -3.965 -5.615 1.00 15.15 N ATOM 0 H ARG A 2 8.347 0.759 -3.002 1.00 13.12 H new ATOM 0 HA ARG A 2 9.591 0.349 -0.394 1.00 54.41 H new ATOM 0 HB2 ARG A 2 10.884 -1.605 -1.283 1.00 33.40 H new ATOM 0 HB3 ARG A 2 9.187 -1.941 -1.007 1.00 33.40 H new ATOM 0 HG2 ARG A 2 8.758 -1.577 -3.457 1.00 20.25 H new ATOM 0 HG3 ARG A 2 10.480 -1.358 -3.697 1.00 20.25 H new ATOM 0 HD2 ARG A 2 9.869 -3.806 -2.184 1.00 4.30 H new ATOM 0 HD3 ARG A 2 9.092 -3.786 -3.755 1.00 4.30 H new ATOM 0 HE ARG A 2 11.937 -4.070 -3.216 1.00 74.52 H new ATOM 0 HH11 ARG A 2 9.552 -2.901 -5.541 1.00 44.34 H new ATOM 0 HH12 ARG A 2 10.635 -3.091 -6.924 1.00 44.34 H new ATOM 0 HH21 ARG A 2 13.324 -4.310 -4.997 1.00 15.15 H new ATOM 0 HH22 ARG A 2 12.762 -3.886 -6.617 1.00 15.15 H new ATOM 49 N SER A 3 11.498 1.630 -1.289 1.00 21.01 N ATOM 50 CA SER A 3 12.598 2.448 -1.786 1.00 50.12 C ATOM 51 C SER A 3 13.325 3.138 -0.636 1.00 21.01 C ATOM 52 O SER A 3 14.542 3.319 -0.676 1.00 22.20 O ATOM 53 CB SER A 3 12.078 3.493 -2.775 1.00 73.13 C ATOM 54 OG SER A 3 12.714 3.364 -4.035 1.00 4.32 O ATOM 0 H SER A 3 11.380 1.652 -0.276 1.00 21.01 H new ATOM 0 HA SER A 3 13.303 1.793 -2.298 1.00 50.12 H new ATOM 0 HB2 SER A 3 11.000 3.380 -2.895 1.00 73.13 H new ATOM 0 HB3 SER A 3 12.252 4.493 -2.377 1.00 73.13 H new ATOM 0 HG SER A 3 12.363 4.042 -4.650 1.00 4.32 H new ATOM 60 N ARG A 4 12.570 3.521 0.388 1.00 13.03 N ATOM 61 CA ARG A 4 13.141 4.192 1.550 1.00 53.23 C ATOM 62 C ARG A 4 12.295 3.939 2.794 1.00 30.13 C ATOM 63 O ARG A 4 12.163 4.808 3.656 1.00 0.12 O ATOM 64 CB ARG A 4 13.252 5.696 1.293 1.00 53.21 C ATOM 65 CG ARG A 4 14.562 6.301 1.771 1.00 33.32 C ATOM 66 CD ARG A 4 14.367 7.124 3.035 1.00 72.11 C ATOM 67 NE ARG A 4 15.552 7.910 3.364 1.00 4.41 N ATOM 68 CZ ARG A 4 15.753 8.477 4.549 1.00 54.44 C ATOM 69 NH1 ARG A 4 14.851 8.345 5.511 1.00 12.34 N ATOM 70 NH2 ARG A 4 16.857 9.178 4.772 1.00 62.01 N ATOM 0 H ARG A 4 11.561 3.378 0.437 1.00 13.03 H new ATOM 0 HA ARG A 4 14.138 3.785 1.720 1.00 53.23 H new ATOM 0 HB2 ARG A 4 13.144 5.882 0.224 1.00 53.21 H new ATOM 0 HB3 ARG A 4 12.425 6.203 1.790 1.00 53.21 H new ATOM 0 HG2 ARG A 4 15.283 5.506 1.961 1.00 33.32 H new ATOM 0 HG3 ARG A 4 14.981 6.931 0.986 1.00 33.32 H new ATOM 0 HD2 ARG A 4 13.514 7.791 2.906 1.00 72.11 H new ATOM 0 HD3 ARG A 4 14.130 6.461 3.867 1.00 72.11 H new ATOM 0 HE ARG A 4 16.265 8.031 2.645 1.00 4.41 H new ATOM 0 HH11 ARG A 4 14.001 7.807 5.343 1.00 12.34 H new ATOM 0 HH12 ARG A 4 15.007 8.781 6.420 1.00 12.34 H new ATOM 0 HH21 ARG A 4 17.553 9.282 4.033 1.00 62.01 H new ATOM 0 HH22 ARG A 4 17.010 9.613 5.682 1.00 62.01 H new ATOM 84 N LYS A 5 11.723 2.743 2.881 1.00 22.33 N ATOM 85 CA LYS A 5 10.890 2.373 4.020 1.00 45.23 C ATOM 86 C LYS A 5 10.853 0.859 4.197 1.00 33.33 C ATOM 87 O LYS A 5 10.958 0.353 5.314 1.00 72.33 O ATOM 88 CB LYS A 5 9.470 2.911 3.835 1.00 52.23 C ATOM 89 CG LYS A 5 8.828 3.391 5.125 1.00 4.40 C ATOM 90 CD LYS A 5 7.446 3.971 4.878 1.00 12.43 C ATOM 91 CE LYS A 5 6.428 3.428 5.870 1.00 63.13 C ATOM 92 NZ LYS A 5 5.465 4.476 6.307 1.00 5.32 N ATOM 0 H LYS A 5 11.821 2.012 2.176 1.00 22.33 H new ATOM 0 HA LYS A 5 11.325 2.815 4.916 1.00 45.23 H new ATOM 0 HB2 LYS A 5 9.493 3.735 3.122 1.00 52.23 H new ATOM 0 HB3 LYS A 5 8.848 2.129 3.399 1.00 52.23 H new ATOM 0 HG2 LYS A 5 8.755 2.560 5.827 1.00 4.40 H new ATOM 0 HG3 LYS A 5 9.463 4.146 5.589 1.00 4.40 H new ATOM 0 HD2 LYS A 5 7.487 5.057 4.955 1.00 12.43 H new ATOM 0 HD3 LYS A 5 7.128 3.735 3.863 1.00 12.43 H new ATOM 0 HE2 LYS A 5 5.883 2.601 5.415 1.00 63.13 H new ATOM 0 HE3 LYS A 5 6.947 3.027 6.740 1.00 63.13 H new ATOM 0 HZ1 LYS A 5 4.788 4.066 6.982 1.00 5.32 H new ATOM 0 HZ2 LYS A 5 5.982 5.254 6.764 1.00 5.32 H new ATOM 0 HZ3 LYS A 5 4.951 4.841 5.480 1.00 5.32 H new ATOM 106 N ASN A 6 10.703 0.141 3.089 1.00 65.13 N ATOM 107 CA ASN A 6 10.653 -1.316 3.123 1.00 61.23 C ATOM 108 C ASN A 6 11.864 -1.886 3.855 1.00 43.40 C ATOM 109 O ASN A 6 11.787 -2.946 4.473 1.00 21.41 O ATOM 110 CB ASN A 6 10.592 -1.878 1.701 1.00 70.40 C ATOM 111 CG ASN A 6 9.278 -2.578 1.412 1.00 53.33 C ATOM 112 OD1 ASN A 6 8.203 -2.024 1.645 1.00 70.32 O ATOM 113 ND2 ASN A 6 9.358 -3.801 0.901 1.00 4.03 N ATOM 0 H ASN A 6 10.614 0.544 2.156 1.00 65.13 H new ATOM 0 HA ASN A 6 9.753 -1.611 3.663 1.00 61.23 H new ATOM 0 HB2 ASN A 6 10.733 -1.067 0.986 1.00 70.40 H new ATOM 0 HB3 ASN A 6 11.414 -2.579 1.555 1.00 70.40 H new ATOM 0 HD21 ASN A 6 8.507 -4.320 0.685 1.00 4.03 H new ATOM 0 HD22 ASN A 6 10.270 -4.221 0.724 1.00 4.03 H new ATOM 120 N GLY A 7 12.984 -1.171 3.781 1.00 74.41 N ATOM 121 CA GLY A 7 14.195 -1.621 4.441 1.00 2.33 C ATOM 122 C GLY A 7 14.519 -0.805 5.677 1.00 14.32 C ATOM 123 O GLY A 7 15.161 0.242 5.587 1.00 14.22 O ATOM 0 H GLY A 7 13.073 -0.289 3.276 1.00 74.41 H new ATOM 0 HA2 GLY A 7 14.085 -2.669 4.720 1.00 2.33 H new ATOM 0 HA3 GLY A 7 15.029 -1.563 3.742 1.00 2.33 H new ATOM 127 N ILE A 8 14.072 -1.283 6.834 1.00 60.15 N ATOM 128 CA ILE A 8 14.317 -0.590 8.092 1.00 24.02 C ATOM 129 C ILE A 8 15.807 -0.339 8.300 1.00 40.41 C ATOM 130 O ILE A 8 16.198 0.608 8.981 1.00 44.20 O ATOM 131 CB ILE A 8 13.771 -1.389 9.290 1.00 0.44 C ATOM 132 CG1 ILE A 8 12.275 -1.656 9.114 1.00 52.44 C ATOM 133 CG2 ILE A 8 14.031 -0.640 10.589 1.00 41.31 C ATOM 134 CD1 ILE A 8 11.956 -3.086 8.739 1.00 65.20 C ATOM 0 H ILE A 8 13.538 -2.147 6.926 1.00 60.15 H new ATOM 0 HA ILE A 8 13.794 0.365 8.033 1.00 24.02 H new ATOM 0 HB ILE A 8 14.289 -2.347 9.335 1.00 0.44 H new ATOM 0 HG12 ILE A 8 11.759 -1.408 10.041 1.00 52.44 H new ATOM 0 HG13 ILE A 8 11.884 -0.991 8.344 1.00 52.44 H new ATOM 0 HG21 ILE A 8 13.639 -1.217 11.427 1.00 41.31 H new ATOM 0 HG22 ILE A 8 15.104 -0.496 10.718 1.00 41.31 H new ATOM 0 HG23 ILE A 8 13.536 0.331 10.555 1.00 41.31 H new ATOM 0 HD11 ILE A 8 10.878 -3.202 8.631 1.00 65.20 H new ATOM 0 HD12 ILE A 8 12.444 -3.332 7.796 1.00 65.20 H new ATOM 0 HD13 ILE A 8 12.316 -3.756 9.520 1.00 65.20 H new ATOM 146 N GLY A 9 16.635 -1.193 7.706 1.00 74.30 N ATOM 147 CA GLY A 9 18.072 -1.046 7.836 1.00 4.14 C ATOM 148 C GLY A 9 18.828 -1.690 6.691 1.00 55.13 C ATOM 149 O GLY A 9 20.014 -1.995 6.814 1.00 71.41 O ATOM 0 H GLY A 9 16.335 -1.985 7.137 1.00 74.30 H new ATOM 0 HA2 GLY A 9 18.323 0.014 7.882 1.00 4.14 H new ATOM 0 HA3 GLY A 9 18.396 -1.491 8.777 1.00 4.14 H new ATOM 153 N TYR A 10 18.139 -1.898 5.574 1.00 63.41 N ATOM 154 CA TYR A 10 18.751 -2.514 4.403 1.00 65.43 C ATOM 155 C TYR A 10 19.712 -1.547 3.718 1.00 53.15 C ATOM 156 O TYR A 10 20.908 -1.815 3.609 1.00 11.31 O ATOM 157 CB TYR A 10 17.674 -2.965 3.416 1.00 75.34 C ATOM 158 CG TYR A 10 17.033 -4.285 3.780 1.00 33.41 C ATOM 159 CD1 TYR A 10 16.246 -4.407 4.919 1.00 1.01 C ATOM 160 CD2 TYR A 10 17.214 -5.411 2.986 1.00 24.24 C ATOM 161 CE1 TYR A 10 15.659 -5.611 5.257 1.00 61.24 C ATOM 162 CE2 TYR A 10 16.630 -6.619 3.315 1.00 1.14 C ATOM 163 CZ TYR A 10 15.854 -6.714 4.451 1.00 13.04 C ATOM 164 OH TYR A 10 15.271 -7.916 4.783 1.00 1.33 O ATOM 0 H TYR A 10 17.157 -1.649 5.455 1.00 63.41 H new ATOM 0 HA TYR A 10 19.316 -3.384 4.736 1.00 65.43 H new ATOM 0 HB2 TYR A 10 16.901 -2.199 3.360 1.00 75.34 H new ATOM 0 HB3 TYR A 10 18.115 -3.047 2.422 1.00 75.34 H new ATOM 0 HD1 TYR A 10 16.091 -3.545 5.551 1.00 1.01 H new ATOM 0 HD2 TYR A 10 17.822 -5.341 2.096 1.00 24.24 H new ATOM 0 HE1 TYR A 10 15.051 -5.689 6.146 1.00 61.24 H new ATOM 0 HE2 TYR A 10 16.780 -7.484 2.686 1.00 1.14 H new ATOM 0 HH TYR A 10 15.506 -8.590 4.112 1.00 1.33 H new ATOM 174 N ALA A 11 19.178 -0.420 3.257 1.00 32.32 N ATOM 175 CA ALA A 11 19.986 0.589 2.585 1.00 42.21 C ATOM 176 C ALA A 11 20.909 1.299 3.570 1.00 15.30 C ATOM 177 O ALA A 11 22.112 1.414 3.336 1.00 70.23 O ATOM 178 CB ALA A 11 19.092 1.596 1.877 1.00 73.02 C ATOM 0 H ALA A 11 18.189 -0.184 3.337 1.00 32.32 H new ATOM 0 HA ALA A 11 20.607 0.086 1.843 1.00 42.21 H new ATOM 0 HB1 ALA A 11 19.709 2.344 1.379 1.00 73.02 H new ATOM 0 HB2 ALA A 11 18.479 1.081 1.137 1.00 73.02 H new ATOM 0 HB3 ALA A 11 18.446 2.085 2.606 1.00 73.02 H new ATOM 184 N ILE A 12 20.337 1.775 4.671 1.00 31.42 N ATOM 185 CA ILE A 12 21.109 2.473 5.692 1.00 53.15 C ATOM 186 C ILE A 12 22.293 1.633 6.156 1.00 22.32 C ATOM 187 O ILE A 12 23.431 2.100 6.173 1.00 10.33 O ATOM 188 CB ILE A 12 20.238 2.830 6.910 1.00 14.33 C ATOM 189 CG1 ILE A 12 19.063 3.714 6.484 1.00 24.10 C ATOM 190 CG2 ILE A 12 21.074 3.528 7.973 1.00 72.41 C ATOM 191 CD1 ILE A 12 17.720 3.203 6.955 1.00 21.44 C ATOM 0 H ILE A 12 19.342 1.690 4.879 1.00 31.42 H new ATOM 0 HA ILE A 12 21.476 3.393 5.236 1.00 53.15 H new ATOM 0 HB ILE A 12 19.840 1.909 7.335 1.00 14.33 H new ATOM 0 HG12 ILE A 12 19.216 4.720 6.873 1.00 24.10 H new ATOM 0 HG13 ILE A 12 19.052 3.791 5.397 1.00 24.10 H new ATOM 0 HG21 ILE A 12 20.444 3.774 8.828 1.00 72.41 H new ATOM 0 HG22 ILE A 12 21.880 2.868 8.294 1.00 72.41 H new ATOM 0 HG23 ILE A 12 21.498 4.443 7.560 1.00 72.41 H new ATOM 0 HD11 ILE A 12 16.935 3.879 6.617 1.00 21.44 H new ATOM 0 HD12 ILE A 12 17.545 2.209 6.544 1.00 21.44 H new ATOM 0 HD13 ILE A 12 17.711 3.153 8.044 1.00 21.44 H new ATOM 203 N GLY A 13 22.017 0.387 6.531 1.00 4.23 N ATOM 204 CA GLY A 13 23.071 -0.500 6.989 1.00 14.05 C ATOM 205 C GLY A 13 24.088 -0.800 5.907 1.00 72.15 C ATOM 206 O GLY A 13 25.259 -1.047 6.196 1.00 34.42 O ATOM 0 H GLY A 13 21.083 -0.023 6.526 1.00 4.23 H new ATOM 0 HA2 GLY A 13 23.576 -0.048 7.843 1.00 14.05 H new ATOM 0 HA3 GLY A 13 22.630 -1.434 7.337 1.00 14.05 H new ATOM 210 N TYR A 14 23.641 -0.780 4.656 1.00 60.42 N ATOM 211 CA TYR A 14 24.520 -1.057 3.526 1.00 40.33 C ATOM 212 C TYR A 14 25.716 -0.109 3.521 1.00 34.11 C ATOM 213 O TYR A 14 26.865 -0.543 3.449 1.00 1.42 O ATOM 214 CB TYR A 14 23.750 -0.930 2.210 1.00 15.04 C ATOM 215 CG TYR A 14 24.435 -1.599 1.040 1.00 10.43 C ATOM 216 CD1 TYR A 14 25.423 -0.939 0.319 1.00 14.21 C ATOM 217 CD2 TYR A 14 24.095 -2.889 0.655 1.00 34.42 C ATOM 218 CE1 TYR A 14 26.051 -1.545 -0.751 1.00 62.42 C ATOM 219 CE2 TYR A 14 24.719 -3.504 -0.413 1.00 30.33 C ATOM 220 CZ TYR A 14 25.696 -2.828 -1.113 1.00 23.22 C ATOM 221 OH TYR A 14 26.320 -3.437 -2.178 1.00 54.31 O ATOM 0 H TYR A 14 22.675 -0.575 4.399 1.00 60.42 H new ATOM 0 HA TYR A 14 24.888 -2.078 3.627 1.00 40.33 H new ATOM 0 HB2 TYR A 14 22.758 -1.364 2.336 1.00 15.04 H new ATOM 0 HB3 TYR A 14 23.609 0.126 1.982 1.00 15.04 H new ATOM 0 HD1 TYR A 14 25.704 0.065 0.600 1.00 14.21 H new ATOM 0 HD2 TYR A 14 23.329 -3.421 1.200 1.00 34.42 H new ATOM 0 HE1 TYR A 14 26.816 -1.017 -1.301 1.00 62.42 H new ATOM 0 HE2 TYR A 14 24.443 -4.509 -0.698 1.00 30.33 H new ATOM 0 HH TYR A 14 25.955 -4.338 -2.300 1.00 54.31 H new ATOM 231 N ALA A 15 25.435 1.188 3.599 1.00 31.40 N ATOM 232 CA ALA A 15 26.486 2.198 3.607 1.00 73.43 C ATOM 233 C ALA A 15 27.300 2.133 4.894 1.00 24.42 C ATOM 234 O ALA A 15 28.516 2.328 4.882 1.00 12.31 O ATOM 235 CB ALA A 15 25.886 3.585 3.429 1.00 70.41 C ATOM 0 H ALA A 15 24.488 1.564 3.658 1.00 31.40 H new ATOM 0 HA ALA A 15 27.158 1.995 2.773 1.00 73.43 H new ATOM 0 HB1 ALA A 15 26.682 4.330 3.437 1.00 70.41 H new ATOM 0 HB2 ALA A 15 25.354 3.632 2.479 1.00 70.41 H new ATOM 0 HB3 ALA A 15 25.191 3.788 4.244 1.00 70.41 H new ATOM 241 N PHE A 16 26.623 1.857 6.004 1.00 43.20 N ATOM 242 CA PHE A 16 27.284 1.768 7.301 1.00 45.13 C ATOM 243 C PHE A 16 28.319 0.647 7.308 1.00 62.34 C ATOM 244 O PHE A 16 29.465 0.847 7.708 1.00 62.03 O ATOM 245 CB PHE A 16 26.254 1.534 8.407 1.00 21.53 C ATOM 246 CG PHE A 16 26.002 2.745 9.258 1.00 1.23 C ATOM 247 CD1 PHE A 16 27.036 3.340 9.964 1.00 73.22 C ATOM 248 CD2 PHE A 16 24.731 3.289 9.353 1.00 3.32 C ATOM 249 CE1 PHE A 16 26.807 4.455 10.748 1.00 43.24 C ATOM 250 CE2 PHE A 16 24.497 4.405 10.135 1.00 70.41 C ATOM 251 CZ PHE A 16 25.536 4.988 10.834 1.00 31.50 C ATOM 0 H PHE A 16 25.617 1.691 6.031 1.00 43.20 H new ATOM 0 HA PHE A 16 27.796 2.712 7.486 1.00 45.13 H new ATOM 0 HB2 PHE A 16 25.314 1.215 7.956 1.00 21.53 H new ATOM 0 HB3 PHE A 16 26.595 0.717 9.043 1.00 21.53 H new ATOM 0 HD1 PHE A 16 28.032 2.928 9.901 1.00 73.22 H new ATOM 0 HD2 PHE A 16 23.914 2.836 8.810 1.00 3.32 H new ATOM 0 HE1 PHE A 16 27.621 4.909 11.293 1.00 43.24 H new ATOM 0 HE2 PHE A 16 23.502 4.821 10.199 1.00 70.41 H new ATOM 0 HZ PHE A 16 25.355 5.859 11.446 1.00 31.50 H new ATOM 261 N GLY A 17 27.905 -0.536 6.862 1.00 41.42 N ATOM 262 CA GLY A 17 28.807 -1.672 6.826 1.00 72.15 C ATOM 263 C GLY A 17 30.042 -1.406 5.988 1.00 11.31 C ATOM 264 O GLY A 17 31.113 -1.946 6.261 1.00 63.12 O ATOM 0 H GLY A 17 26.961 -0.727 6.525 1.00 41.42 H new ATOM 0 HA2 GLY A 17 29.109 -1.924 7.842 1.00 72.15 H new ATOM 0 HA3 GLY A 17 28.280 -2.538 6.426 1.00 72.15 H new ATOM 268 N ALA A 18 29.892 -0.572 4.964 1.00 1.54 N ATOM 269 CA ALA A 18 31.004 -0.235 4.085 1.00 44.54 C ATOM 270 C ALA A 18 31.966 0.735 4.763 1.00 41.55 C ATOM 271 O ALA A 18 33.184 0.583 4.672 1.00 63.21 O ATOM 272 CB ALA A 18 30.486 0.357 2.782 1.00 64.21 C ATOM 0 H ALA A 18 29.011 -0.118 4.723 1.00 1.54 H new ATOM 0 HA ALA A 18 31.550 -1.152 3.863 1.00 44.54 H new ATOM 0 HB1 ALA A 18 31.327 0.604 2.135 1.00 64.21 H new ATOM 0 HB2 ALA A 18 29.845 -0.369 2.282 1.00 64.21 H new ATOM 0 HB3 ALA A 18 29.914 1.260 2.995 1.00 64.21 H new ATOM 278 N VAL A 19 31.411 1.734 5.442 1.00 41.44 N ATOM 279 CA VAL A 19 32.220 2.730 6.135 1.00 31.43 C ATOM 280 C VAL A 19 33.216 2.067 7.080 1.00 31.51 C ATOM 281 O VAL A 19 34.314 2.578 7.298 1.00 72.42 O ATOM 282 CB VAL A 19 31.341 3.707 6.938 1.00 53.25 C ATOM 283 CG1 VAL A 19 32.205 4.654 7.757 1.00 71.51 C ATOM 284 CG2 VAL A 19 30.421 4.483 6.007 1.00 62.15 C ATOM 0 H VAL A 19 30.404 1.875 5.527 1.00 41.44 H new ATOM 0 HA VAL A 19 32.762 3.285 5.370 1.00 31.43 H new ATOM 0 HB VAL A 19 30.723 3.131 7.626 1.00 53.25 H new ATOM 0 HG11 VAL A 19 31.566 5.337 8.317 1.00 71.51 H new ATOM 0 HG12 VAL A 19 32.818 4.079 8.451 1.00 71.51 H new ATOM 0 HG13 VAL A 19 32.850 5.226 7.090 1.00 71.51 H new ATOM 0 HG21 VAL A 19 29.807 5.169 6.591 1.00 62.15 H new ATOM 0 HG22 VAL A 19 31.019 5.049 5.293 1.00 62.15 H new ATOM 0 HG23 VAL A 19 29.777 3.787 5.469 1.00 62.15 H new ATOM 294 N GLU A 20 32.824 0.925 7.638 1.00 4.21 N ATOM 295 CA GLU A 20 33.684 0.192 8.560 1.00 11.33 C ATOM 296 C GLU A 20 34.793 -0.537 7.807 1.00 32.24 C ATOM 297 O GLU A 20 35.966 -0.447 8.169 1.00 22.10 O ATOM 298 CB GLU A 20 32.861 -0.809 9.373 1.00 14.24 C ATOM 299 CG GLU A 20 31.478 -0.300 9.746 1.00 3.31 C ATOM 300 CD GLU A 20 31.027 -0.782 11.111 1.00 23.11 C ATOM 301 OE1 GLU A 20 31.101 -2.003 11.362 1.00 22.41 O ATOM 302 OE2 GLU A 20 30.601 0.061 11.928 1.00 74.53 O ATOM 0 H GLU A 20 31.918 0.488 7.468 1.00 4.21 H new ATOM 0 HA GLU A 20 34.142 0.911 9.239 1.00 11.33 H new ATOM 0 HB2 GLU A 20 32.757 -1.731 8.801 1.00 14.24 H new ATOM 0 HB3 GLU A 20 33.405 -1.059 10.284 1.00 14.24 H new ATOM 0 HG2 GLU A 20 31.480 0.790 9.732 1.00 3.31 H new ATOM 0 HG3 GLU A 20 30.760 -0.627 8.994 1.00 3.31 H new ATOM 309 N ARG A 21 34.412 -1.260 6.759 1.00 11.21 N ATOM 310 CA ARG A 21 35.373 -2.006 5.956 1.00 33.41 C ATOM 311 C ARG A 21 36.432 -1.076 5.372 1.00 22.51 C ATOM 312 O ARG A 21 37.579 -1.474 5.173 1.00 65.34 O ATOM 313 CB ARG A 21 34.657 -2.753 4.829 1.00 53.21 C ATOM 314 CG ARG A 21 34.336 -4.200 5.164 1.00 25.32 C ATOM 315 CD ARG A 21 35.086 -5.162 4.255 1.00 0.41 C ATOM 316 NE ARG A 21 34.656 -6.544 4.447 1.00 21.10 N ATOM 317 CZ ARG A 21 35.018 -7.544 3.650 1.00 13.51 C ATOM 318 NH1 ARG A 21 35.812 -7.315 2.613 1.00 13.02 N ATOM 319 NH2 ARG A 21 34.585 -8.775 3.890 1.00 2.22 N ATOM 0 H ARG A 21 33.445 -1.345 6.446 1.00 11.21 H new ATOM 0 HA ARG A 21 35.867 -2.729 6.605 1.00 33.41 H new ATOM 0 HB2 ARG A 21 33.731 -2.231 4.590 1.00 53.21 H new ATOM 0 HB3 ARG A 21 35.279 -2.726 3.934 1.00 53.21 H new ATOM 0 HG2 ARG A 21 34.598 -4.401 6.203 1.00 25.32 H new ATOM 0 HG3 ARG A 21 33.263 -4.368 5.067 1.00 25.32 H new ATOM 0 HD2 ARG A 21 34.929 -4.875 3.215 1.00 0.41 H new ATOM 0 HD3 ARG A 21 36.156 -5.085 4.449 1.00 0.41 H new ATOM 0 HE ARG A 21 34.044 -6.753 5.236 1.00 21.10 H new ATOM 0 HH11 ARG A 21 36.146 -6.370 2.426 1.00 13.02 H new ATOM 0 HH12 ARG A 21 36.088 -8.084 2.003 1.00 13.02 H new ATOM 0 HH21 ARG A 21 33.974 -8.954 4.687 1.00 2.22 H new ATOM 0 HH22 ARG A 21 34.863 -9.542 3.278 1.00 2.22 H new ATOM 333 N ALA A 22 36.039 0.163 5.100 1.00 54.41 N ATOM 334 CA ALA A 22 36.954 1.150 4.540 1.00 22.04 C ATOM 335 C ALA A 22 38.183 1.323 5.426 1.00 23.23 C ATOM 336 O ALA A 22 39.317 1.267 4.950 1.00 22.41 O ATOM 337 CB ALA A 22 36.244 2.483 4.354 1.00 62.34 C ATOM 0 H ALA A 22 35.092 0.508 5.258 1.00 54.41 H new ATOM 0 HA ALA A 22 37.287 0.789 3.567 1.00 22.04 H new ATOM 0 HB1 ALA A 22 36.939 3.210 3.935 1.00 62.34 H new ATOM 0 HB2 ALA A 22 35.401 2.355 3.675 1.00 62.34 H new ATOM 0 HB3 ALA A 22 35.882 2.840 5.318 1.00 62.34 H new ATOM 343 N VAL A 23 37.951 1.534 6.718 1.00 1.20 N ATOM 344 CA VAL A 23 39.040 1.715 7.671 1.00 52.01 C ATOM 345 C VAL A 23 39.621 0.373 8.103 1.00 52.35 C ATOM 346 O VAL A 23 40.795 0.280 8.462 1.00 22.43 O ATOM 347 CB VAL A 23 38.570 2.485 8.920 1.00 65.51 C ATOM 348 CG1 VAL A 23 39.760 3.077 9.660 1.00 13.04 C ATOM 349 CG2 VAL A 23 37.577 3.570 8.534 1.00 2.22 C ATOM 0 H VAL A 23 37.019 1.584 7.129 1.00 1.20 H new ATOM 0 HA VAL A 23 39.811 2.295 7.164 1.00 52.01 H new ATOM 0 HB VAL A 23 38.067 1.787 9.589 1.00 65.51 H new ATOM 0 HG11 VAL A 23 39.409 3.617 10.539 1.00 13.04 H new ATOM 0 HG12 VAL A 23 40.431 2.276 9.970 1.00 13.04 H new ATOM 0 HG13 VAL A 23 40.293 3.763 9.002 1.00 13.04 H new ATOM 0 HG21 VAL A 23 37.255 4.104 9.428 1.00 2.22 H new ATOM 0 HG22 VAL A 23 38.051 4.269 7.845 1.00 2.22 H new ATOM 0 HG23 VAL A 23 36.711 3.116 8.052 1.00 2.22 H new ATOM 359 N LEU A 24 38.792 -0.664 8.064 1.00 13.11 N ATOM 360 CA LEU A 24 39.223 -2.003 8.451 1.00 51.21 C ATOM 361 C LEU A 24 40.452 -2.430 7.655 1.00 74.42 C ATOM 362 O LEU A 24 41.321 -3.134 8.166 1.00 24.23 O ATOM 363 CB LEU A 24 38.088 -3.007 8.238 1.00 4.41 C ATOM 364 CG LEU A 24 37.921 -4.070 9.324 1.00 61.43 C ATOM 365 CD1 LEU A 24 36.672 -3.800 10.148 1.00 72.22 C ATOM 366 CD2 LEU A 24 37.864 -5.460 8.705 1.00 51.51 C ATOM 0 H LEU A 24 37.818 -0.604 7.768 1.00 13.11 H new ATOM 0 HA LEU A 24 39.487 -1.982 9.508 1.00 51.21 H new ATOM 0 HB2 LEU A 24 37.152 -2.455 8.151 1.00 4.41 H new ATOM 0 HB3 LEU A 24 38.250 -3.511 7.285 1.00 4.41 H new ATOM 0 HG LEU A 24 38.785 -4.024 9.987 1.00 61.43 H new ATOM 0 HD11 LEU A 24 36.570 -4.567 10.916 1.00 72.22 H new ATOM 0 HD12 LEU A 24 36.753 -2.821 10.621 1.00 72.22 H new ATOM 0 HD13 LEU A 24 35.797 -3.818 9.499 1.00 72.22 H new ATOM 0 HD21 LEU A 24 37.745 -6.204 9.492 1.00 51.51 H new ATOM 0 HD22 LEU A 24 37.019 -5.519 8.019 1.00 51.51 H new ATOM 0 HD23 LEU A 24 38.788 -5.654 8.159 1.00 51.51 H new ATOM 378 N GLY A 25 40.517 -1.998 6.399 1.00 10.00 N ATOM 379 CA GLY A 25 41.644 -2.344 5.553 1.00 61.20 C ATOM 380 C GLY A 25 42.903 -1.585 5.925 1.00 74.35 C ATOM 381 O GLY A 25 43.955 -2.184 6.143 1.00 10.23 O ATOM 0 H GLY A 25 39.809 -1.415 5.953 1.00 10.00 H new ATOM 0 HA2 GLY A 25 41.834 -3.415 5.626 1.00 61.20 H new ATOM 0 HA3 GLY A 25 41.391 -2.135 4.513 1.00 61.20 H new ATOM 385 N GLY A 26 42.795 -0.262 5.994 1.00 1.25 N ATOM 386 CA GLY A 26 43.941 0.558 6.340 1.00 3.23 C ATOM 387 C GLY A 26 43.904 1.030 7.781 1.00 74.55 C ATOM 388 O GLY A 26 43.774 0.223 8.701 1.00 4.15 O ATOM 0 H GLY A 26 41.935 0.256 5.817 1.00 1.25 H new ATOM 0 HA2 GLY A 26 44.855 -0.011 6.171 1.00 3.23 H new ATOM 0 HA3 GLY A 26 43.977 1.424 5.678 1.00 3.23 H new ATOM 392 N SER A 27 44.018 2.339 7.976 1.00 5.22 N ATOM 393 CA SER A 27 44.002 2.916 9.315 1.00 5.32 C ATOM 394 C SER A 27 43.926 4.439 9.250 1.00 72.32 C ATOM 395 O SER A 27 44.916 5.109 8.955 1.00 34.20 O ATOM 396 CB SER A 27 45.250 2.490 10.092 1.00 14.12 C ATOM 397 OG SER A 27 45.645 3.493 11.012 1.00 41.12 O ATOM 0 H SER A 27 44.122 3.020 7.224 1.00 5.22 H new ATOM 0 HA SER A 27 43.116 2.547 9.832 1.00 5.32 H new ATOM 0 HB2 SER A 27 45.050 1.561 10.626 1.00 14.12 H new ATOM 0 HB3 SER A 27 46.065 2.289 9.396 1.00 14.12 H new ATOM 0 HG SER A 27 46.443 3.196 11.497 1.00 41.12 H new ATOM 403 N ARG A 28 42.743 4.978 9.527 1.00 60.32 N ATOM 404 CA ARG A 28 42.535 6.420 9.498 1.00 5.55 C ATOM 405 C ARG A 28 41.417 6.828 10.453 1.00 20.32 C ATOM 406 O ARG A 28 40.571 7.657 10.117 1.00 62.42 O ATOM 407 CB ARG A 28 42.201 6.881 8.078 1.00 4.35 C ATOM 408 CG ARG A 28 42.827 8.216 7.708 1.00 1.13 C ATOM 409 CD ARG A 28 42.545 8.581 6.259 1.00 30.22 C ATOM 410 NE ARG A 28 41.657 9.735 6.148 1.00 1.02 N ATOM 411 CZ ARG A 28 42.067 10.992 6.276 1.00 14.24 C ATOM 412 NH1 ARG A 28 43.343 11.256 6.518 1.00 23.34 N ATOM 413 NH2 ARG A 28 41.198 11.989 6.162 1.00 22.01 N ATOM 0 H ARG A 28 41.914 4.437 9.774 1.00 60.32 H new ATOM 0 HA ARG A 28 43.458 6.901 9.821 1.00 5.55 H new ATOM 0 HB2 ARG A 28 42.537 6.123 7.370 1.00 4.35 H new ATOM 0 HB3 ARG A 28 41.119 6.956 7.974 1.00 4.35 H new ATOM 0 HG2 ARG A 28 42.438 8.996 8.363 1.00 1.13 H new ATOM 0 HG3 ARG A 28 43.904 8.172 7.870 1.00 1.13 H new ATOM 0 HD2 ARG A 28 43.485 8.796 5.750 1.00 30.22 H new ATOM 0 HD3 ARG A 28 42.096 7.728 5.751 1.00 30.22 H new ATOM 0 HE ARG A 28 40.668 9.567 5.962 1.00 1.02 H new ATOM 0 HH11 ARG A 28 44.014 10.493 6.607 1.00 23.34 H new ATOM 0 HH12 ARG A 28 43.654 12.222 6.616 1.00 23.34 H new ATOM 0 HH21 ARG A 28 40.215 11.790 5.976 1.00 22.01 H new ATOM 0 HH22 ARG A 28 41.513 12.954 6.260 1.00 22.01 H new ATOM 427 N ASP A 29 41.419 6.239 11.644 1.00 23.00 N ATOM 428 CA ASP A 29 40.406 6.541 12.648 1.00 34.50 C ATOM 429 C ASP A 29 40.640 5.728 13.918 1.00 40.50 C ATOM 430 O ASP A 29 40.744 4.502 13.873 1.00 45.54 O ATOM 431 CB ASP A 29 39.009 6.254 12.095 1.00 34.12 C ATOM 432 CG ASP A 29 38.133 7.491 12.065 1.00 33.04 C ATOM 433 OD1 ASP A 29 37.984 8.139 13.123 1.00 44.12 O ATOM 434 OD2 ASP A 29 37.596 7.812 10.985 1.00 62.45 O ATOM 0 H ASP A 29 42.111 5.550 11.937 1.00 23.00 H new ATOM 0 HA ASP A 29 40.480 7.600 12.897 1.00 34.50 H new ATOM 0 HB2 ASP A 29 39.097 5.850 11.087 1.00 34.12 H new ATOM 0 HB3 ASP A 29 38.530 5.488 12.705 1.00 34.12 H new ATOM 439 N TYR A 30 40.723 6.420 15.049 1.00 32.11 N ATOM 440 CA TYR A 30 40.949 5.763 16.331 1.00 14.44 C ATOM 441 C TYR A 30 40.556 6.678 17.488 1.00 23.30 C ATOM 442 O TYR A 30 41.069 6.547 18.598 1.00 4.14 O ATOM 443 CB TYR A 30 42.416 5.353 16.466 1.00 31.34 C ATOM 444 CG TYR A 30 42.710 3.970 15.929 1.00 15.20 C ATOM 445 CD1 TYR A 30 42.037 2.856 16.417 1.00 42.44 C ATOM 446 CD2 TYR A 30 43.659 3.778 14.933 1.00 51.13 C ATOM 447 CE1 TYR A 30 42.303 1.592 15.929 1.00 20.51 C ATOM 448 CE2 TYR A 30 43.930 2.517 14.438 1.00 22.01 C ATOM 449 CZ TYR A 30 43.250 1.427 14.940 1.00 60.02 C ATOM 450 OH TYR A 30 43.517 0.169 14.451 1.00 74.25 O ATOM 0 H TYR A 30 40.637 7.435 15.104 1.00 32.11 H new ATOM 0 HA TYR A 30 40.325 4.870 16.369 1.00 14.44 H new ATOM 0 HB2 TYR A 30 43.037 6.078 15.939 1.00 31.34 H new ATOM 0 HB3 TYR A 30 42.701 5.394 17.517 1.00 31.34 H new ATOM 0 HD1 TYR A 30 41.294 2.981 17.191 1.00 42.44 H new ATOM 0 HD2 TYR A 30 44.194 4.629 14.539 1.00 51.13 H new ATOM 0 HE1 TYR A 30 41.772 0.737 16.320 1.00 20.51 H new ATOM 0 HE2 TYR A 30 44.670 2.385 13.662 1.00 22.01 H new ATOM 0 HH TYR A 30 44.208 0.227 13.759 1.00 74.25 H new ATOM 460 N ASN A 31 39.642 7.604 17.218 1.00 72.51 N ATOM 461 CA ASN A 31 39.179 8.541 18.235 1.00 22.41 C ATOM 462 C ASN A 31 38.127 9.487 17.665 1.00 43.12 C ATOM 463 O ASN A 31 38.453 10.448 16.967 1.00 61.42 O ATOM 464 CB ASN A 31 40.356 9.344 18.791 1.00 5.03 C ATOM 465 CG ASN A 31 40.504 9.190 20.293 1.00 60.43 C ATOM 466 OD1 ASN A 31 41.598 8.934 20.797 1.00 14.41 O ATOM 467 ND2 ASN A 31 39.400 9.344 21.014 1.00 21.25 N ATOM 0 H ASN A 31 39.207 7.726 16.303 1.00 72.51 H new ATOM 0 HA ASN A 31 38.725 7.967 19.043 1.00 22.41 H new ATOM 0 HB2 ASN A 31 41.276 9.021 18.303 1.00 5.03 H new ATOM 0 HB3 ASN A 31 40.220 10.398 18.548 1.00 5.03 H new ATOM 0 HD21 ASN A 31 39.437 9.251 22.029 1.00 21.25 H new ATOM 0 HD22 ASN A 31 38.515 9.556 20.553 1.00 21.25 H new ATOM 474 N LYS A 32 36.864 9.210 17.967 1.00 34.31 N ATOM 475 CA LYS A 32 35.762 10.036 17.487 1.00 3.13 C ATOM 476 C LYS A 32 35.317 11.026 18.559 1.00 23.44 C ATOM 477 O LYS A 32 35.144 12.214 18.288 1.00 45.02 O ATOM 478 CB LYS A 32 34.582 9.156 17.069 1.00 41.44 C ATOM 479 CG LYS A 32 33.918 8.437 18.230 1.00 62.43 C ATOM 480 CD LYS A 32 32.859 7.459 17.748 1.00 41.43 C ATOM 481 CE LYS A 32 32.862 6.182 18.573 1.00 24.13 C ATOM 482 NZ LYS A 32 32.318 5.026 17.809 1.00 70.14 N ATOM 0 H LYS A 32 36.577 8.419 18.543 1.00 34.31 H new ATOM 0 HA LYS A 32 36.113 10.598 16.621 1.00 3.13 H new ATOM 0 HB2 LYS A 32 33.840 9.774 16.563 1.00 41.44 H new ATOM 0 HB3 LYS A 32 34.928 8.418 16.346 1.00 41.44 H new ATOM 0 HG2 LYS A 32 34.672 7.903 18.807 1.00 62.43 H new ATOM 0 HG3 LYS A 32 33.463 9.167 18.899 1.00 62.43 H new ATOM 0 HD2 LYS A 32 31.877 7.928 17.805 1.00 41.43 H new ATOM 0 HD3 LYS A 32 33.036 7.217 16.700 1.00 41.43 H new ATOM 0 HE2 LYS A 32 33.880 5.959 18.893 1.00 24.13 H new ATOM 0 HE3 LYS A 32 32.270 6.332 19.476 1.00 24.13 H new ATOM 0 HZ1 LYS A 32 32.337 4.175 18.407 1.00 70.14 H new ATOM 0 HZ2 LYS A 32 31.338 5.228 17.525 1.00 70.14 H new ATOM 0 HZ3 LYS A 32 32.898 4.867 16.961 1.00 70.14 H new TER 496 LYS A 32