USER MOD reduce.3.24.130724 H: found=0, std=0, add=250, rem=0, adj=7 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+ -179:sc= 0 (180deg=-0.00155) 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= -0.0326 X(o=-0.033,f=-0.3) 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 USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 LYS NZ :NH3+ -154:sc= -0.0247 (180deg=-0.375) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 3.652 1.224 -2.757 1.00 53.14 N ATOM 2 CA ARG A 1 4.884 1.652 -3.409 1.00 74.12 C ATOM 3 C ARG A 1 6.089 0.920 -2.827 1.00 22.11 C ATOM 4 O ARG A 1 6.698 1.378 -1.860 1.00 24.20 O ATOM 5 CB ARG A 1 5.068 3.163 -3.257 1.00 24.25 C ATOM 6 CG ARG A 1 4.224 3.980 -4.220 1.00 51.14 C ATOM 7 CD ARG A 1 2.922 4.431 -3.576 1.00 44.22 C ATOM 8 NE ARG A 1 2.952 5.846 -3.216 1.00 11.14 N ATOM 9 CZ ARG A 1 2.771 6.831 -4.089 1.00 21.15 C ATOM 10 NH1 ARG A 1 2.549 6.556 -5.366 1.00 53.04 N ATOM 11 NH2 ARG A 1 2.812 8.094 -3.684 1.00 22.13 N ATOM 0 H1 ARG A 1 2.844 1.723 -3.181 1.00 53.14 H new ATOM 0 H2 ARG A 1 3.531 0.199 -2.883 1.00 53.14 H new ATOM 0 H3 ARG A 1 3.702 1.445 -1.742 1.00 53.14 H new ATOM 0 HA ARG A 1 4.809 1.407 -4.469 1.00 74.12 H new ATOM 0 HB2 ARG A 1 4.818 3.450 -2.235 1.00 24.25 H new ATOM 0 HB3 ARG A 1 6.119 3.409 -3.409 1.00 24.25 H new ATOM 0 HG2 ARG A 1 4.789 4.852 -4.551 1.00 51.14 H new ATOM 0 HG3 ARG A 1 4.005 3.386 -5.108 1.00 51.14 H new ATOM 0 HD2 ARG A 1 2.096 4.249 -4.263 1.00 44.22 H new ATOM 0 HD3 ARG A 1 2.733 3.834 -2.684 1.00 44.22 H new ATOM 0 HE ARG A 1 3.121 6.092 -2.241 1.00 11.14 H new ATOM 0 HH11 ARG A 1 2.517 5.586 -5.681 1.00 53.04 H new ATOM 0 HH12 ARG A 1 2.410 7.314 -6.034 1.00 53.04 H new ATOM 0 HH21 ARG A 1 2.983 8.309 -2.702 1.00 22.13 H new ATOM 0 HH22 ARG A 1 2.673 8.850 -4.355 1.00 22.13 H new ATOM 25 N ARG A 2 6.427 -0.219 -3.422 1.00 22.42 N ATOM 26 CA ARG A 2 7.558 -1.016 -2.961 1.00 44.43 C ATOM 27 C ARG A 2 8.878 -0.316 -3.273 1.00 3.14 C ATOM 28 O ARG A 2 9.461 -0.514 -4.339 1.00 13.41 O ATOM 29 CB ARG A 2 7.536 -2.399 -3.615 1.00 14.35 C ATOM 30 CG ARG A 2 8.431 -3.414 -2.923 1.00 10.30 C ATOM 31 CD ARG A 2 9.369 -4.092 -3.909 1.00 72.40 C ATOM 32 NE ARG A 2 8.644 -4.892 -4.892 1.00 74.34 N ATOM 33 CZ ARG A 2 9.169 -5.294 -6.045 1.00 12.15 C ATOM 34 NH1 ARG A 2 10.417 -4.972 -6.356 1.00 33.11 N ATOM 35 NH2 ARG A 2 8.445 -6.020 -6.888 1.00 4.53 N ATOM 0 H ARG A 2 5.934 -0.611 -4.224 1.00 22.42 H new ATOM 0 HA ARG A 2 7.473 -1.131 -1.880 1.00 44.43 H new ATOM 0 HB2 ARG A 2 6.512 -2.773 -3.619 1.00 14.35 H new ATOM 0 HB3 ARG A 2 7.845 -2.304 -4.656 1.00 14.35 H new ATOM 0 HG2 ARG A 2 9.014 -2.918 -2.147 1.00 10.30 H new ATOM 0 HG3 ARG A 2 7.816 -4.166 -2.428 1.00 10.30 H new ATOM 0 HD2 ARG A 2 9.962 -3.336 -4.423 1.00 72.40 H new ATOM 0 HD3 ARG A 2 10.067 -4.730 -3.366 1.00 72.40 H new ATOM 0 HE ARG A 2 7.682 -5.157 -4.682 1.00 74.34 H new ATOM 0 HH11 ARG A 2 10.976 -4.415 -5.710 1.00 33.11 H new ATOM 0 HH12 ARG A 2 10.818 -5.281 -7.241 1.00 33.11 H new ATOM 0 HH21 ARG A 2 7.485 -6.270 -6.651 1.00 4.53 H new ATOM 0 HH22 ARG A 2 8.849 -6.328 -7.773 1.00 4.53 H new ATOM 49 N SER A 3 9.344 0.503 -2.335 1.00 32.24 N ATOM 50 CA SER A 3 10.592 1.235 -2.510 1.00 43.34 C ATOM 51 C SER A 3 11.050 1.853 -1.193 1.00 21.35 C ATOM 52 O SER A 3 11.990 1.369 -0.561 1.00 51.12 O ATOM 53 CB SER A 3 10.422 2.329 -3.567 1.00 64.51 C ATOM 54 OG SER A 3 11.559 3.174 -3.614 1.00 31.24 O ATOM 0 H SER A 3 8.875 0.676 -1.446 1.00 32.24 H new ATOM 0 HA SER A 3 11.353 0.530 -2.844 1.00 43.34 H new ATOM 0 HB2 SER A 3 10.263 1.873 -4.544 1.00 64.51 H new ATOM 0 HB3 SER A 3 9.534 2.921 -3.343 1.00 64.51 H new ATOM 0 HG SER A 3 11.426 3.863 -4.298 1.00 31.24 H new ATOM 60 N ARG A 4 10.379 2.924 -0.784 1.00 13.34 N ATOM 61 CA ARG A 4 10.716 3.610 0.458 1.00 23.41 C ATOM 62 C ARG A 4 10.028 2.948 1.649 1.00 51.45 C ATOM 63 O ARG A 4 9.322 3.605 2.415 1.00 24.30 O ATOM 64 CB ARG A 4 10.315 5.084 0.377 1.00 21.44 C ATOM 65 CG ARG A 4 11.293 5.939 -0.411 1.00 25.10 C ATOM 66 CD ARG A 4 12.188 6.755 0.510 1.00 75.34 C ATOM 67 NE ARG A 4 13.463 7.086 -0.119 1.00 65.00 N ATOM 68 CZ ARG A 4 14.484 7.631 0.533 1.00 43.30 C ATOM 69 NH1 ARG A 4 14.379 7.905 1.826 1.00 22.20 N ATOM 70 NH2 ARG A 4 15.613 7.904 -0.109 1.00 24.34 N ATOM 0 H ARG A 4 9.598 3.336 -1.295 1.00 13.34 H new ATOM 0 HA ARG A 4 11.795 3.542 0.600 1.00 23.41 H new ATOM 0 HB2 ARG A 4 9.329 5.159 -0.082 1.00 21.44 H new ATOM 0 HB3 ARG A 4 10.228 5.484 1.387 1.00 21.44 H new ATOM 0 HG2 ARG A 4 11.908 5.300 -1.045 1.00 25.10 H new ATOM 0 HG3 ARG A 4 10.742 6.608 -1.072 1.00 25.10 H new ATOM 0 HD2 ARG A 4 11.675 7.674 0.794 1.00 75.34 H new ATOM 0 HD3 ARG A 4 12.371 6.195 1.427 1.00 75.34 H new ATOM 0 HE ARG A 4 13.576 6.888 -1.113 1.00 65.00 H new ATOM 0 HH11 ARG A 4 13.513 7.697 2.323 1.00 22.20 H new ATOM 0 HH12 ARG A 4 15.165 8.323 2.324 1.00 22.20 H new ATOM 0 HH21 ARG A 4 15.697 7.695 -1.104 1.00 24.34 H new ATOM 0 HH22 ARG A 4 16.396 8.323 0.392 1.00 24.34 H new ATOM 84 N LYS A 5 10.237 1.645 1.797 1.00 21.31 N ATOM 85 CA LYS A 5 9.638 0.893 2.894 1.00 42.32 C ATOM 86 C LYS A 5 10.119 -0.554 2.888 1.00 71.31 C ATOM 87 O LYS A 5 10.412 -1.125 3.938 1.00 51.14 O ATOM 88 CB LYS A 5 8.112 0.935 2.794 1.00 14.21 C ATOM 89 CG LYS A 5 7.429 1.361 4.083 1.00 45.34 C ATOM 90 CD LYS A 5 6.661 0.212 4.713 1.00 55.21 C ATOM 91 CE LYS A 5 5.740 0.699 5.822 1.00 43.23 C ATOM 92 NZ LYS A 5 4.307 0.621 5.427 1.00 35.31 N ATOM 0 H LYS A 5 10.817 1.087 1.171 1.00 21.31 H new ATOM 0 HA LYS A 5 9.948 1.356 3.831 1.00 42.32 H new ATOM 0 HB2 LYS A 5 7.827 1.622 1.997 1.00 14.21 H new ATOM 0 HB3 LYS A 5 7.748 -0.052 2.509 1.00 14.21 H new ATOM 0 HG2 LYS A 5 8.175 1.730 4.787 1.00 45.34 H new ATOM 0 HG3 LYS A 5 6.747 2.187 3.879 1.00 45.34 H new ATOM 0 HD2 LYS A 5 6.074 -0.297 3.949 1.00 55.21 H new ATOM 0 HD3 LYS A 5 7.363 -0.519 5.116 1.00 55.21 H new ATOM 0 HE2 LYS A 5 5.903 0.100 6.718 1.00 43.23 H new ATOM 0 HE3 LYS A 5 5.991 1.729 6.077 1.00 43.23 H new ATOM 0 HZ1 LYS A 5 3.712 0.962 6.209 1.00 35.31 H new ATOM 0 HZ2 LYS A 5 4.146 1.212 4.587 1.00 35.31 H new ATOM 0 HZ3 LYS A 5 4.060 -0.365 5.209 1.00 35.31 H new ATOM 106 N ASN A 6 10.199 -1.142 1.698 1.00 12.23 N ATOM 107 CA ASN A 6 10.645 -2.523 1.556 1.00 3.14 C ATOM 108 C ASN A 6 12.038 -2.708 2.150 1.00 4.03 C ATOM 109 O ASN A 6 12.393 -3.796 2.601 1.00 31.31 O ATOM 110 CB ASN A 6 10.649 -2.931 0.082 1.00 41.53 C ATOM 111 CG ASN A 6 11.381 -4.237 -0.155 1.00 64.21 C ATOM 112 OD1 ASN A 6 12.593 -4.252 -0.372 1.00 22.01 O ATOM 113 ND2 ASN A 6 10.647 -5.343 -0.115 1.00 12.32 N ATOM 0 H ASN A 6 9.961 -0.683 0.819 1.00 12.23 H new ATOM 0 HA ASN A 6 9.949 -3.161 2.100 1.00 3.14 H new ATOM 0 HB2 ASN A 6 9.621 -3.025 -0.269 1.00 41.53 H new ATOM 0 HB3 ASN A 6 11.117 -2.143 -0.509 1.00 41.53 H new ATOM 0 HD21 ASN A 6 11.085 -6.252 -0.267 1.00 12.32 H new ATOM 0 HD22 ASN A 6 9.645 -5.284 0.068 1.00 12.32 H new ATOM 120 N GLY A 7 12.824 -1.636 2.147 1.00 5.54 N ATOM 121 CA GLY A 7 14.169 -1.700 2.689 1.00 64.24 C ATOM 122 C GLY A 7 14.207 -1.440 4.181 1.00 32.04 C ATOM 123 O GLY A 7 14.625 -0.368 4.621 1.00 73.40 O ATOM 0 H GLY A 7 12.553 -0.724 1.779 1.00 5.54 H new ATOM 0 HA2 GLY A 7 14.593 -2.683 2.484 1.00 64.24 H new ATOM 0 HA3 GLY A 7 14.797 -0.969 2.180 1.00 64.24 H new ATOM 127 N ILE A 8 13.768 -2.421 4.963 1.00 73.15 N ATOM 128 CA ILE A 8 13.752 -2.292 6.414 1.00 24.33 C ATOM 129 C ILE A 8 15.126 -1.896 6.946 1.00 53.25 C ATOM 130 O ILE A 8 15.244 -1.006 7.787 1.00 64.02 O ATOM 131 CB ILE A 8 13.312 -3.604 7.091 1.00 14.53 C ATOM 132 CG1 ILE A 8 11.928 -4.022 6.589 1.00 63.31 C ATOM 133 CG2 ILE A 8 13.305 -3.443 8.604 1.00 4.51 C ATOM 134 CD1 ILE A 8 10.846 -3.008 6.883 1.00 12.34 C ATOM 0 H ILE A 8 13.419 -3.314 4.615 1.00 73.15 H new ATOM 0 HA ILE A 8 13.032 -1.509 6.653 1.00 24.33 H new ATOM 0 HB ILE A 8 14.025 -4.387 6.831 1.00 14.53 H new ATOM 0 HG12 ILE A 8 11.976 -4.188 5.513 1.00 63.31 H new ATOM 0 HG13 ILE A 8 11.657 -4.973 7.047 1.00 63.31 H new ATOM 0 HG21 ILE A 8 12.992 -4.378 9.068 1.00 4.51 H new ATOM 0 HG22 ILE A 8 14.307 -3.185 8.947 1.00 4.51 H new ATOM 0 HG23 ILE A 8 12.611 -2.650 8.882 1.00 4.51 H new ATOM 0 HD11 ILE A 8 9.893 -3.371 6.499 1.00 12.34 H new ATOM 0 HD12 ILE A 8 10.770 -2.859 7.960 1.00 12.34 H new ATOM 0 HD13 ILE A 8 11.094 -2.062 6.402 1.00 12.34 H new ATOM 146 N GLY A 9 16.163 -2.562 6.446 1.00 35.13 N ATOM 147 CA GLY A 9 17.515 -2.264 6.881 1.00 73.11 C ATOM 148 C GLY A 9 18.501 -2.240 5.730 1.00 3.43 C ATOM 149 O GLY A 9 19.704 -2.411 5.931 1.00 71.41 O ATOM 0 H GLY A 9 16.091 -3.302 5.748 1.00 35.13 H new ATOM 0 HA2 GLY A 9 17.527 -1.298 7.386 1.00 73.11 H new ATOM 0 HA3 GLY A 9 17.831 -3.009 7.611 1.00 73.11 H new ATOM 153 N TYR A 10 17.993 -2.027 4.522 1.00 72.43 N ATOM 154 CA TYR A 10 18.837 -1.985 3.334 1.00 63.42 C ATOM 155 C TYR A 10 19.591 -0.662 3.248 1.00 51.44 C ATOM 156 O TYR A 10 20.821 -0.633 3.263 1.00 0.33 O ATOM 157 CB TYR A 10 17.993 -2.187 2.075 1.00 73.24 C ATOM 158 CG TYR A 10 17.587 -3.625 1.841 1.00 23.04 C ATOM 159 CD1 TYR A 10 16.806 -4.306 2.767 1.00 54.40 C ATOM 160 CD2 TYR A 10 17.986 -4.303 0.697 1.00 64.35 C ATOM 161 CE1 TYR A 10 16.433 -5.620 2.559 1.00 42.44 C ATOM 162 CE2 TYR A 10 17.618 -5.617 0.479 1.00 14.32 C ATOM 163 CZ TYR A 10 16.841 -6.271 1.413 1.00 2.51 C ATOM 164 OH TYR A 10 16.473 -7.579 1.201 1.00 71.30 O ATOM 0 H TYR A 10 17.000 -1.881 4.339 1.00 72.43 H new ATOM 0 HA TYR A 10 19.565 -2.793 3.408 1.00 63.42 H new ATOM 0 HB2 TYR A 10 17.096 -1.572 2.147 1.00 73.24 H new ATOM 0 HB3 TYR A 10 18.554 -1.832 1.211 1.00 73.24 H new ATOM 0 HD1 TYR A 10 16.485 -3.799 3.665 1.00 54.40 H new ATOM 0 HD2 TYR A 10 18.595 -3.794 -0.036 1.00 64.35 H new ATOM 0 HE1 TYR A 10 15.826 -6.134 3.289 1.00 42.44 H new ATOM 0 HE2 TYR A 10 17.937 -6.129 -0.417 1.00 14.32 H new ATOM 0 HH TYR A 10 16.841 -7.888 0.347 1.00 71.30 H new ATOM 174 N ALA A 11 18.842 0.433 3.157 1.00 25.11 N ATOM 175 CA ALA A 11 19.438 1.761 3.071 1.00 31.52 C ATOM 176 C ALA A 11 20.265 2.073 4.314 1.00 73.21 C ATOM 177 O ALA A 11 21.397 2.546 4.214 1.00 2.14 O ATOM 178 CB ALA A 11 18.356 2.813 2.877 1.00 61.44 C ATOM 0 H ALA A 11 17.822 0.426 3.141 1.00 25.11 H new ATOM 0 HA ALA A 11 20.105 1.778 2.209 1.00 31.52 H new ATOM 0 HB1 ALA A 11 18.815 3.800 2.814 1.00 61.44 H new ATOM 0 HB2 ALA A 11 17.810 2.608 1.956 1.00 61.44 H new ATOM 0 HB3 ALA A 11 17.667 2.786 3.721 1.00 61.44 H new ATOM 184 N ILE A 12 19.692 1.806 5.483 1.00 73.24 N ATOM 185 CA ILE A 12 20.377 2.058 6.744 1.00 13.41 C ATOM 186 C ILE A 12 21.659 1.239 6.847 1.00 12.30 C ATOM 187 O ILE A 12 22.720 1.767 7.177 1.00 62.14 O ATOM 188 CB ILE A 12 19.475 1.733 7.949 1.00 11.14 C ATOM 189 CG1 ILE A 12 18.093 2.364 7.765 1.00 21.12 C ATOM 190 CG2 ILE A 12 20.118 2.221 9.239 1.00 21.41 C ATOM 191 CD1 ILE A 12 16.991 1.351 7.544 1.00 43.43 C ATOM 0 H ILE A 12 18.755 1.415 5.583 1.00 73.24 H new ATOM 0 HA ILE A 12 20.625 3.119 6.762 1.00 13.41 H new ATOM 0 HB ILE A 12 19.354 0.652 8.012 1.00 11.14 H new ATOM 0 HG12 ILE A 12 17.855 2.961 8.645 1.00 21.12 H new ATOM 0 HG13 ILE A 12 18.124 3.046 6.915 1.00 21.12 H new ATOM 0 HG21 ILE A 12 19.468 1.984 10.082 1.00 21.41 H new ATOM 0 HG22 ILE A 12 21.081 1.729 9.374 1.00 21.41 H new ATOM 0 HG23 ILE A 12 20.265 3.300 9.187 1.00 21.41 H new ATOM 0 HD11 ILE A 12 16.040 1.869 7.421 1.00 43.43 H new ATOM 0 HD12 ILE A 12 17.206 0.770 6.647 1.00 43.43 H new ATOM 0 HD13 ILE A 12 16.933 0.684 8.404 1.00 43.43 H new ATOM 203 N GLY A 13 21.553 -0.055 6.561 1.00 53.24 N ATOM 204 CA GLY A 13 22.711 -0.926 6.625 1.00 23.30 C ATOM 205 C GLY A 13 23.750 -0.589 5.574 1.00 53.24 C ATOM 206 O GLY A 13 24.944 -0.812 5.776 1.00 14.32 O ATOM 0 H GLY A 13 20.685 -0.515 6.286 1.00 53.24 H new ATOM 0 HA2 GLY A 13 23.163 -0.852 7.614 1.00 23.30 H new ATOM 0 HA3 GLY A 13 22.391 -1.960 6.497 1.00 23.30 H new ATOM 210 N TYR A 14 23.295 -0.052 4.447 1.00 44.31 N ATOM 211 CA TYR A 14 24.193 0.313 3.358 1.00 44.23 C ATOM 212 C TYR A 14 25.284 1.262 3.845 1.00 12.43 C ATOM 213 O TYR A 14 26.472 1.023 3.632 1.00 32.42 O ATOM 214 CB TYR A 14 23.408 0.963 2.217 1.00 2.44 C ATOM 215 CG TYR A 14 24.147 0.968 0.898 1.00 25.35 C ATOM 216 CD1 TYR A 14 25.060 1.970 0.594 1.00 52.21 C ATOM 217 CD2 TYR A 14 23.934 -0.032 -0.043 1.00 1.11 C ATOM 218 CE1 TYR A 14 25.737 1.978 -0.610 1.00 53.32 C ATOM 219 CE2 TYR A 14 24.608 -0.033 -1.249 1.00 53.41 C ATOM 220 CZ TYR A 14 25.508 0.975 -1.528 1.00 75.23 C ATOM 221 OH TYR A 14 26.181 0.979 -2.728 1.00 71.53 O ATOM 0 H TYR A 14 22.310 0.140 4.264 1.00 44.31 H new ATOM 0 HA TYR A 14 24.666 -0.598 2.992 1.00 44.23 H new ATOM 0 HB2 TYR A 14 22.462 0.436 2.092 1.00 2.44 H new ATOM 0 HB3 TYR A 14 23.167 1.990 2.492 1.00 2.44 H new ATOM 0 HD1 TYR A 14 25.244 2.756 1.311 1.00 52.21 H new ATOM 0 HD2 TYR A 14 23.230 -0.822 0.172 1.00 1.11 H new ATOM 0 HE1 TYR A 14 26.442 2.766 -0.831 1.00 53.32 H new ATOM 0 HE2 TYR A 14 24.431 -0.818 -1.969 1.00 53.41 H new ATOM 0 HH TYR A 14 25.906 0.203 -3.260 1.00 71.53 H new ATOM 231 N ALA A 15 24.870 2.341 4.502 1.00 53.23 N ATOM 232 CA ALA A 15 25.810 3.326 5.023 1.00 54.03 C ATOM 233 C ALA A 15 26.606 2.759 6.193 1.00 1.30 C ATOM 234 O ALA A 15 27.826 2.913 6.259 1.00 31.31 O ATOM 235 CB ALA A 15 25.072 4.588 5.446 1.00 72.34 C ATOM 0 H ALA A 15 23.890 2.555 4.686 1.00 53.23 H new ATOM 0 HA ALA A 15 26.512 3.578 4.228 1.00 54.03 H new ATOM 0 HB1 ALA A 15 25.786 5.315 5.833 1.00 72.34 H new ATOM 0 HB2 ALA A 15 24.553 5.012 4.586 1.00 72.34 H new ATOM 0 HB3 ALA A 15 24.347 4.343 6.222 1.00 72.34 H new ATOM 241 N PHE A 16 25.909 2.104 7.115 1.00 12.34 N ATOM 242 CA PHE A 16 26.551 1.516 8.285 1.00 62.02 C ATOM 243 C PHE A 16 27.714 0.618 7.872 1.00 30.05 C ATOM 244 O PHE A 16 28.816 0.726 8.408 1.00 43.01 O ATOM 245 CB PHE A 16 25.536 0.713 9.101 1.00 62.33 C ATOM 246 CG PHE A 16 25.052 1.430 10.329 1.00 61.35 C ATOM 247 CD1 PHE A 16 25.946 1.843 11.303 1.00 32.44 C ATOM 248 CD2 PHE A 16 23.703 1.690 10.508 1.00 1.21 C ATOM 249 CE1 PHE A 16 25.504 2.503 12.434 1.00 33.03 C ATOM 250 CE2 PHE A 16 23.255 2.350 11.637 1.00 42.44 C ATOM 251 CZ PHE A 16 24.156 2.756 12.601 1.00 4.25 C ATOM 0 H PHE A 16 24.899 1.967 7.075 1.00 12.34 H new ATOM 0 HA PHE A 16 26.941 2.326 8.901 1.00 62.02 H new ATOM 0 HB2 PHE A 16 24.681 0.474 8.469 1.00 62.33 H new ATOM 0 HB3 PHE A 16 25.988 -0.234 9.397 1.00 62.33 H new ATOM 0 HD1 PHE A 16 27.001 1.647 11.177 1.00 32.44 H new ATOM 0 HD2 PHE A 16 22.994 1.374 9.757 1.00 1.21 H new ATOM 0 HE1 PHE A 16 26.211 2.820 13.186 1.00 33.03 H new ATOM 0 HE2 PHE A 16 22.201 2.548 11.765 1.00 42.44 H new ATOM 0 HZ PHE A 16 23.808 3.271 13.484 1.00 4.25 H new ATOM 261 N GLY A 17 27.458 -0.270 6.916 1.00 2.21 N ATOM 262 CA GLY A 17 28.492 -1.174 6.448 1.00 31.41 C ATOM 263 C GLY A 17 29.742 -0.444 5.999 1.00 11.11 C ATOM 264 O GLY A 17 30.855 -0.940 6.171 1.00 34.44 O ATOM 0 H GLY A 17 26.553 -0.379 6.458 1.00 2.21 H new ATOM 0 HA2 GLY A 17 28.749 -1.871 7.246 1.00 31.41 H new ATOM 0 HA3 GLY A 17 28.104 -1.767 5.620 1.00 31.41 H new ATOM 268 N ALA A 18 29.559 0.738 5.420 1.00 13.21 N ATOM 269 CA ALA A 18 30.681 1.538 4.945 1.00 12.32 C ATOM 270 C ALA A 18 31.416 2.197 6.107 1.00 1.05 C ATOM 271 O ALA A 18 32.646 2.220 6.144 1.00 64.20 O ATOM 272 CB ALA A 18 30.198 2.591 3.959 1.00 41.33 C ATOM 0 H ALA A 18 28.644 1.163 5.269 1.00 13.21 H new ATOM 0 HA ALA A 18 31.380 0.873 4.437 1.00 12.32 H new ATOM 0 HB1 ALA A 18 31.046 3.181 3.612 1.00 41.33 H new ATOM 0 HB2 ALA A 18 29.724 2.102 3.108 1.00 41.33 H new ATOM 0 HB3 ALA A 18 29.477 3.245 4.449 1.00 41.33 H new ATOM 278 N VAL A 19 30.654 2.733 7.056 1.00 44.11 N ATOM 279 CA VAL A 19 31.234 3.392 8.220 1.00 11.41 C ATOM 280 C VAL A 19 32.229 2.481 8.929 1.00 32.34 C ATOM 281 O VAL A 19 33.207 2.948 9.511 1.00 22.34 O ATOM 282 CB VAL A 19 30.145 3.823 9.221 1.00 43.21 C ATOM 283 CG1 VAL A 19 30.775 4.388 10.485 1.00 22.21 C ATOM 284 CG2 VAL A 19 29.208 4.838 8.584 1.00 73.43 C ATOM 0 H VAL A 19 29.634 2.724 7.041 1.00 44.11 H new ATOM 0 HA VAL A 19 31.754 4.278 7.856 1.00 11.41 H new ATOM 0 HB VAL A 19 29.561 2.945 9.496 1.00 43.21 H new ATOM 0 HG11 VAL A 19 29.991 4.687 11.180 1.00 22.21 H new ATOM 0 HG12 VAL A 19 31.402 3.627 10.950 1.00 22.21 H new ATOM 0 HG13 VAL A 19 31.385 5.255 10.231 1.00 22.21 H new ATOM 0 HG21 VAL A 19 28.445 5.131 9.305 1.00 73.43 H new ATOM 0 HG22 VAL A 19 29.776 5.717 8.279 1.00 73.43 H new ATOM 0 HG23 VAL A 19 28.730 4.394 7.711 1.00 73.43 H new ATOM 294 N GLU A 20 31.972 1.178 8.876 1.00 75.53 N ATOM 295 CA GLU A 20 32.845 0.200 9.514 1.00 43.11 C ATOM 296 C GLU A 20 34.121 -0.002 8.701 1.00 2.44 C ATOM 297 O GLU A 20 35.223 -0.020 9.250 1.00 31.44 O ATOM 298 CB GLU A 20 32.117 -1.135 9.681 1.00 65.41 C ATOM 299 CG GLU A 20 30.643 -0.987 10.018 1.00 24.24 C ATOM 300 CD GLU A 20 30.162 -2.037 11.001 1.00 14.21 C ATOM 301 OE1 GLU A 20 30.746 -2.132 12.101 1.00 50.52 O ATOM 302 OE2 GLU A 20 29.201 -2.763 10.671 1.00 61.02 O ATOM 0 H GLU A 20 31.166 0.775 8.398 1.00 75.53 H new ATOM 0 HA GLU A 20 33.118 0.582 10.498 1.00 43.11 H new ATOM 0 HB2 GLU A 20 32.214 -1.710 8.760 1.00 65.41 H new ATOM 0 HB3 GLU A 20 32.605 -1.709 10.468 1.00 65.41 H new ATOM 0 HG2 GLU A 20 30.467 0.004 10.436 1.00 24.24 H new ATOM 0 HG3 GLU A 20 30.056 -1.056 9.102 1.00 24.24 H new ATOM 309 N ARG A 21 33.963 -0.152 7.390 1.00 21.54 N ATOM 310 CA ARG A 21 35.101 -0.355 6.502 1.00 42.31 C ATOM 311 C ARG A 21 36.083 0.809 6.602 1.00 12.24 C ATOM 312 O ARG A 21 37.285 0.639 6.404 1.00 23.33 O ATOM 313 CB ARG A 21 34.625 -0.511 5.056 1.00 24.15 C ATOM 314 CG ARG A 21 34.591 -1.954 4.579 1.00 3.23 C ATOM 315 CD ARG A 21 33.421 -2.713 5.185 1.00 63.32 C ATOM 316 NE ARG A 21 33.499 -4.146 4.912 1.00 53.01 N ATOM 317 CZ ARG A 21 32.627 -5.032 5.381 1.00 53.42 C ATOM 318 NH1 ARG A 21 31.616 -4.633 6.141 1.00 24.44 N ATOM 319 NH2 ARG A 21 32.764 -6.319 5.088 1.00 1.45 N ATOM 0 H ARG A 21 33.058 -0.137 6.919 1.00 21.54 H new ATOM 0 HA ARG A 21 35.612 -1.267 6.810 1.00 42.31 H new ATOM 0 HB2 ARG A 21 33.627 -0.083 4.963 1.00 24.15 H new ATOM 0 HB3 ARG A 21 35.281 0.064 4.402 1.00 24.15 H new ATOM 0 HG2 ARG A 21 34.517 -1.977 3.492 1.00 3.23 H new ATOM 0 HG3 ARG A 21 35.525 -2.449 4.846 1.00 3.23 H new ATOM 0 HD2 ARG A 21 33.402 -2.550 6.263 1.00 63.32 H new ATOM 0 HD3 ARG A 21 32.487 -2.318 4.786 1.00 63.32 H new ATOM 0 HE ARG A 21 34.265 -4.485 4.330 1.00 53.01 H new ATOM 0 HH11 ARG A 21 31.507 -3.644 6.366 1.00 24.44 H new ATOM 0 HH12 ARG A 21 30.948 -5.315 6.500 1.00 24.44 H new ATOM 0 HH21 ARG A 21 33.539 -6.629 4.502 1.00 1.45 H new ATOM 0 HH22 ARG A 21 32.094 -6.998 5.449 1.00 1.45 H new ATOM 333 N ALA A 22 35.561 1.992 6.911 1.00 31.20 N ATOM 334 CA ALA A 22 36.391 3.183 7.039 1.00 11.22 C ATOM 335 C ALA A 22 37.468 2.990 8.101 1.00 0.13 C ATOM 336 O ALA A 22 38.647 3.250 7.859 1.00 72.21 O ATOM 337 CB ALA A 22 35.530 4.393 7.372 1.00 61.15 C ATOM 0 H ALA A 22 34.567 2.151 7.077 1.00 31.20 H new ATOM 0 HA ALA A 22 36.886 3.355 6.083 1.00 11.22 H new ATOM 0 HB1 ALA A 22 36.163 5.276 7.465 1.00 61.15 H new ATOM 0 HB2 ALA A 22 34.801 4.551 6.577 1.00 61.15 H new ATOM 0 HB3 ALA A 22 35.008 4.220 8.313 1.00 61.15 H new ATOM 343 N VAL A 23 37.056 2.533 9.280 1.00 53.54 N ATOM 344 CA VAL A 23 37.986 2.305 10.379 1.00 13.31 C ATOM 345 C VAL A 23 38.703 0.969 10.224 1.00 44.35 C ATOM 346 O VAL A 23 39.827 0.797 10.697 1.00 22.24 O ATOM 347 CB VAL A 23 37.264 2.333 11.739 1.00 30.55 C ATOM 348 CG1 VAL A 23 38.257 2.573 12.866 1.00 10.42 C ATOM 349 CG2 VAL A 23 36.174 3.394 11.743 1.00 72.54 C ATOM 0 H VAL A 23 36.084 2.314 9.498 1.00 53.54 H new ATOM 0 HA VAL A 23 38.718 3.112 10.347 1.00 13.31 H new ATOM 0 HB VAL A 23 36.794 1.363 11.901 1.00 30.55 H new ATOM 0 HG11 VAL A 23 37.729 2.590 13.819 1.00 10.42 H new ATOM 0 HG12 VAL A 23 38.997 1.773 12.875 1.00 10.42 H new ATOM 0 HG13 VAL A 23 38.758 3.529 12.712 1.00 10.42 H new ATOM 0 HG21 VAL A 23 35.675 3.399 12.712 1.00 72.54 H new ATOM 0 HG22 VAL A 23 36.618 4.372 11.558 1.00 72.54 H new ATOM 0 HG23 VAL A 23 35.447 3.172 10.962 1.00 72.54 H new ATOM 359 N LEU A 24 38.048 0.026 9.556 1.00 13.13 N ATOM 360 CA LEU A 24 38.623 -1.296 9.337 1.00 63.32 C ATOM 361 C LEU A 24 39.986 -1.192 8.661 1.00 44.55 C ATOM 362 O LEU A 24 40.930 -1.888 9.031 1.00 31.53 O ATOM 363 CB LEU A 24 37.682 -2.149 8.484 1.00 41.53 C ATOM 364 CG LEU A 24 37.531 -3.610 8.907 1.00 15.13 C ATOM 365 CD1 LEU A 24 36.314 -3.782 9.804 1.00 62.43 C ATOM 366 CD2 LEU A 24 37.427 -4.511 7.686 1.00 61.43 C ATOM 0 H LEU A 24 37.118 0.153 9.157 1.00 13.13 H new ATOM 0 HA LEU A 24 38.755 -1.773 10.308 1.00 63.32 H new ATOM 0 HB2 LEU A 24 36.696 -1.685 8.493 1.00 41.53 H new ATOM 0 HB3 LEU A 24 38.036 -2.125 7.453 1.00 41.53 H new ATOM 0 HG LEU A 24 38.418 -3.899 9.472 1.00 15.13 H new ATOM 0 HD11 LEU A 24 36.222 -4.828 10.096 1.00 62.43 H new ATOM 0 HD12 LEU A 24 36.429 -3.166 10.696 1.00 62.43 H new ATOM 0 HD13 LEU A 24 35.418 -3.476 9.264 1.00 62.43 H new ATOM 0 HD21 LEU A 24 37.320 -5.547 8.007 1.00 61.43 H new ATOM 0 HD22 LEU A 24 36.558 -4.223 7.094 1.00 61.43 H new ATOM 0 HD23 LEU A 24 38.328 -4.409 7.081 1.00 61.43 H new ATOM 378 N GLY A 25 40.083 -0.313 7.667 1.00 74.33 N ATOM 379 CA GLY A 25 41.335 -0.132 6.956 1.00 53.41 C ATOM 380 C GLY A 25 41.236 0.919 5.868 1.00 45.12 C ATOM 381 O GLY A 25 41.665 0.694 4.737 1.00 62.41 O ATOM 0 H GLY A 25 39.317 0.277 7.342 1.00 74.33 H new ATOM 0 HA2 GLY A 25 42.113 0.154 7.664 1.00 53.41 H new ATOM 0 HA3 GLY A 25 41.639 -1.081 6.514 1.00 53.41 H new ATOM 385 N GLY A 26 40.668 2.072 6.209 1.00 21.44 N ATOM 386 CA GLY A 26 40.523 3.143 5.241 1.00 4.03 C ATOM 387 C GLY A 26 41.415 4.329 5.551 1.00 65.31 C ATOM 388 O GLY A 26 42.559 4.389 5.098 1.00 15.21 O ATOM 0 H GLY A 26 40.306 2.283 7.139 1.00 21.44 H new ATOM 0 HA2 GLY A 26 40.760 2.764 4.247 1.00 4.03 H new ATOM 0 HA3 GLY A 26 39.483 3.470 5.219 1.00 4.03 H new ATOM 392 N SER A 27 40.892 5.275 6.324 1.00 42.24 N ATOM 393 CA SER A 27 41.647 6.468 6.689 1.00 43.12 C ATOM 394 C SER A 27 42.821 6.112 7.596 1.00 32.52 C ATOM 395 O SER A 27 43.799 6.854 7.685 1.00 13.03 O ATOM 396 CB SER A 27 40.737 7.480 7.387 1.00 32.23 C ATOM 397 OG SER A 27 41.478 8.317 8.258 1.00 41.24 O ATOM 0 H SER A 27 39.948 5.239 6.710 1.00 42.24 H new ATOM 0 HA SER A 27 42.039 6.913 5.775 1.00 43.12 H new ATOM 0 HB2 SER A 27 40.225 8.088 6.641 1.00 32.23 H new ATOM 0 HB3 SER A 27 39.968 6.953 7.951 1.00 32.23 H new ATOM 0 HG SER A 27 40.874 8.956 8.691 1.00 41.24 H new ATOM 403 N ARG A 28 42.715 4.970 8.268 1.00 24.31 N ATOM 404 CA ARG A 28 43.766 4.514 9.170 1.00 44.10 C ATOM 405 C ARG A 28 44.021 5.540 10.270 1.00 31.05 C ATOM 406 O ARG A 28 44.827 6.456 10.105 1.00 72.22 O ATOM 407 CB ARG A 28 45.058 4.254 8.392 1.00 33.43 C ATOM 408 CG ARG A 28 45.167 2.838 7.849 1.00 13.14 C ATOM 409 CD ARG A 28 46.164 2.756 6.705 1.00 65.32 C ATOM 410 NE ARG A 28 47.313 1.917 7.039 1.00 52.51 N ATOM 411 CZ ARG A 28 47.242 0.599 7.188 1.00 12.44 C ATOM 412 NH1 ARG A 28 46.084 -0.027 7.034 1.00 74.23 N ATOM 413 NH2 ARG A 28 48.331 -0.095 7.493 1.00 50.43 N ATOM 0 H ARG A 28 41.912 4.344 8.205 1.00 24.31 H new ATOM 0 HA ARG A 28 43.435 3.584 9.633 1.00 44.10 H new ATOM 0 HB2 ARG A 28 45.121 4.958 7.562 1.00 33.43 H new ATOM 0 HB3 ARG A 28 45.910 4.451 9.043 1.00 33.43 H new ATOM 0 HG2 ARG A 28 45.473 2.163 8.648 1.00 13.14 H new ATOM 0 HG3 ARG A 28 44.189 2.503 7.505 1.00 13.14 H new ATOM 0 HD2 ARG A 28 45.668 2.356 5.820 1.00 65.32 H new ATOM 0 HD3 ARG A 28 46.509 3.759 6.452 1.00 65.32 H new ATOM 0 HE ARG A 28 48.219 2.368 7.165 1.00 52.51 H new ATOM 0 HH11 ARG A 28 45.245 0.503 6.800 1.00 74.23 H new ATOM 0 HH12 ARG A 28 46.032 -1.039 7.149 1.00 74.23 H new ATOM 0 HH21 ARG A 28 49.224 0.384 7.613 1.00 50.43 H new ATOM 0 HH22 ARG A 28 48.275 -1.107 7.607 1.00 50.43 H new ATOM 427 N ASP A 29 43.328 5.380 11.393 1.00 43.03 N ATOM 428 CA ASP A 29 43.479 6.292 12.521 1.00 64.41 C ATOM 429 C ASP A 29 42.571 5.882 13.676 1.00 21.20 C ATOM 430 O ASP A 29 41.438 5.448 13.465 1.00 42.34 O ATOM 431 CB ASP A 29 43.164 7.725 12.091 1.00 12.35 C ATOM 432 CG ASP A 29 44.321 8.672 12.340 1.00 3.22 C ATOM 433 OD1 ASP A 29 45.483 8.243 12.182 1.00 60.13 O ATOM 434 OD2 ASP A 29 44.066 9.842 12.694 1.00 15.42 O ATOM 0 H ASP A 29 42.657 4.628 11.546 1.00 43.03 H new ATOM 0 HA ASP A 29 44.513 6.243 12.861 1.00 64.41 H new ATOM 0 HB2 ASP A 29 42.911 7.736 11.031 1.00 12.35 H new ATOM 0 HB3 ASP A 29 42.286 8.079 12.632 1.00 12.35 H new ATOM 439 N TYR A 30 43.076 6.021 14.897 1.00 70.03 N ATOM 440 CA TYR A 30 42.312 5.662 16.085 1.00 33.04 C ATOM 441 C TYR A 30 42.966 6.224 17.344 1.00 54.21 C ATOM 442 O TYR A 30 42.866 5.640 18.422 1.00 2.31 O ATOM 443 CB TYR A 30 42.187 4.142 16.197 1.00 24.55 C ATOM 444 CG TYR A 30 43.468 3.404 15.878 1.00 3.15 C ATOM 445 CD1 TYR A 30 44.623 3.626 16.618 1.00 4.42 C ATOM 446 CD2 TYR A 30 43.524 2.486 14.837 1.00 11.11 C ATOM 447 CE1 TYR A 30 45.796 2.956 16.330 1.00 22.41 C ATOM 448 CE2 TYR A 30 44.692 1.810 14.543 1.00 72.31 C ATOM 449 CZ TYR A 30 45.825 2.048 15.292 1.00 63.11 C ATOM 450 OH TYR A 30 46.991 1.377 15.001 1.00 0.20 O ATOM 0 H TYR A 30 44.011 6.380 15.089 1.00 70.03 H new ATOM 0 HA TYR A 30 41.316 6.096 15.990 1.00 33.04 H new ATOM 0 HB2 TYR A 30 41.872 3.885 17.208 1.00 24.55 H new ATOM 0 HB3 TYR A 30 41.403 3.800 15.522 1.00 24.55 H new ATOM 0 HD1 TYR A 30 44.603 4.335 17.433 1.00 4.42 H new ATOM 0 HD2 TYR A 30 42.639 2.298 14.247 1.00 11.11 H new ATOM 0 HE1 TYR A 30 46.685 3.142 16.914 1.00 22.41 H new ATOM 0 HE2 TYR A 30 44.718 1.099 13.731 1.00 72.31 H new ATOM 0 HH TYR A 30 46.841 0.774 14.243 1.00 0.20 H new ATOM 460 N ASN A 31 43.634 7.363 17.197 1.00 44.31 N ATOM 461 CA ASN A 31 44.305 8.006 18.321 1.00 44.21 C ATOM 462 C ASN A 31 43.340 8.215 19.484 1.00 52.25 C ATOM 463 O ASN A 31 43.638 7.861 20.624 1.00 31.23 O ATOM 464 CB ASN A 31 44.898 9.349 17.888 1.00 61.41 C ATOM 465 CG ASN A 31 46.223 9.190 17.168 1.00 5.32 C ATOM 466 OD1 ASN A 31 46.314 9.398 15.958 1.00 1.21 O ATOM 467 ND2 ASN A 31 47.260 8.820 17.912 1.00 73.04 N ATOM 0 H ASN A 31 43.725 7.860 16.311 1.00 44.31 H new ATOM 0 HA ASN A 31 45.110 7.351 18.654 1.00 44.21 H new ATOM 0 HB2 ASN A 31 44.192 9.861 17.235 1.00 61.41 H new ATOM 0 HB3 ASN A 31 45.038 9.981 18.765 1.00 61.41 H new ATOM 0 HD21 ASN A 31 48.177 8.698 17.483 1.00 73.04 H new ATOM 0 HD22 ASN A 31 47.139 8.658 18.912 1.00 73.04 H new ATOM 474 N LYS A 32 42.181 8.793 19.186 1.00 32.23 N ATOM 475 CA LYS A 32 41.169 9.048 20.205 1.00 41.12 C ATOM 476 C LYS A 32 39.848 9.465 19.567 1.00 50.52 C ATOM 477 O LYS A 32 39.233 8.695 18.828 1.00 4.43 O ATOM 478 CB LYS A 32 41.649 10.136 21.168 1.00 52.31 C ATOM 479 CG LYS A 32 41.732 11.515 20.535 1.00 24.34 C ATOM 480 CD LYS A 32 40.533 12.372 20.905 1.00 24.34 C ATOM 481 CE LYS A 32 40.923 13.497 21.852 1.00 63.14 C ATOM 482 NZ LYS A 32 41.649 12.989 23.049 1.00 72.34 N ATOM 0 H LYS A 32 41.919 9.094 18.247 1.00 32.23 H new ATOM 0 HA LYS A 32 41.008 8.125 20.761 1.00 41.12 H new ATOM 0 HB2 LYS A 32 40.973 10.178 22.022 1.00 52.31 H new ATOM 0 HB3 LYS A 32 42.632 9.862 21.552 1.00 52.31 H new ATOM 0 HG2 LYS A 32 42.648 12.010 20.858 1.00 24.34 H new ATOM 0 HG3 LYS A 32 41.789 11.416 19.451 1.00 24.34 H new ATOM 0 HD2 LYS A 32 40.092 12.792 20.001 1.00 24.34 H new ATOM 0 HD3 LYS A 32 39.770 11.750 21.372 1.00 24.34 H new ATOM 0 HE2 LYS A 32 41.551 14.215 21.324 1.00 63.14 H new ATOM 0 HE3 LYS A 32 40.027 14.031 22.170 1.00 63.14 H new ATOM 0 HZ1 LYS A 32 41.515 13.649 23.842 1.00 72.34 H new ATOM 0 HZ2 LYS A 32 41.276 12.054 23.310 1.00 72.34 H new ATOM 0 HZ3 LYS A 32 42.663 12.909 22.832 1.00 72.34 H new TER 496 LYS A 32