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+ 139:sc= 0.0612 (180deg=-0.0115) 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= -0.603 X(o=-0.6,f=-0.34) 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 120:sc= -0.0653 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+ -168:sc= 0 (180deg=-0.0759) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 10.616 6.799 -3.734 1.00 54.10 N ATOM 2 CA ARG A 1 10.583 5.346 -3.841 1.00 73.55 C ATOM 3 C ARG A 1 10.881 4.694 -2.494 1.00 70.14 C ATOM 4 O ARG A 1 11.501 5.303 -1.623 1.00 2.13 O ATOM 5 CB ARG A 1 11.593 4.867 -4.886 1.00 55.13 C ATOM 6 CG ARG A 1 11.129 5.071 -6.319 1.00 70.24 C ATOM 7 CD ARG A 1 10.389 3.850 -6.844 1.00 43.34 C ATOM 8 NE ARG A 1 9.585 4.163 -8.023 1.00 32.34 N ATOM 9 CZ ARG A 1 8.416 4.791 -7.969 1.00 11.54 C ATOM 10 NH1 ARG A 1 7.918 5.173 -6.801 1.00 1.34 N ATOM 11 NH2 ARG A 1 7.743 5.040 -9.085 1.00 13.03 N ATOM 0 H1 ARG A 1 11.090 7.198 -4.569 1.00 54.10 H new ATOM 0 H2 ARG A 1 9.644 7.165 -3.680 1.00 54.10 H new ATOM 0 H3 ARG A 1 11.137 7.072 -2.876 1.00 54.10 H new ATOM 0 HA ARG A 1 9.581 5.053 -4.153 1.00 73.55 H new ATOM 0 HB2 ARG A 1 12.534 5.397 -4.739 1.00 55.13 H new ATOM 0 HB3 ARG A 1 11.795 3.808 -4.725 1.00 55.13 H new ATOM 0 HG2 ARG A 1 10.477 5.943 -6.371 1.00 70.24 H new ATOM 0 HG3 ARG A 1 11.989 5.278 -6.955 1.00 70.24 H new ATOM 0 HD2 ARG A 1 11.108 3.069 -7.092 1.00 43.34 H new ATOM 0 HD3 ARG A 1 9.744 3.452 -6.060 1.00 43.34 H new ATOM 0 HE ARG A 1 9.941 3.884 -8.937 1.00 32.34 H new ATOM 0 HH11 ARG A 1 8.433 4.985 -5.941 1.00 1.34 H new ATOM 0 HH12 ARG A 1 7.020 5.655 -6.763 1.00 1.34 H new ATOM 0 HH21 ARG A 1 8.123 4.749 -9.986 1.00 13.03 H new ATOM 0 HH22 ARG A 1 6.845 5.522 -9.042 1.00 13.03 H new ATOM 25 N ARG A 2 10.435 3.453 -2.332 1.00 33.35 N ATOM 26 CA ARG A 2 10.652 2.719 -1.090 1.00 42.25 C ATOM 27 C ARG A 2 12.140 2.477 -0.856 1.00 4.55 C ATOM 28 O ARG A 2 12.776 1.707 -1.575 1.00 54.14 O ATOM 29 CB ARG A 2 9.907 1.384 -1.125 1.00 71.31 C ATOM 30 CG ARG A 2 8.420 1.523 -1.409 1.00 42.12 C ATOM 31 CD ARG A 2 7.686 0.210 -1.190 1.00 34.12 C ATOM 32 NE ARG A 2 8.330 -0.901 -1.886 1.00 1.33 N ATOM 33 CZ ARG A 2 7.921 -2.161 -1.796 1.00 34.13 C ATOM 34 NH1 ARG A 2 6.873 -2.469 -1.044 1.00 22.35 N ATOM 35 NH2 ARG A 2 8.559 -3.116 -2.459 1.00 62.43 N ATOM 0 H ARG A 2 9.921 2.934 -3.044 1.00 33.35 H new ATOM 0 HA ARG A 2 10.265 3.322 -0.268 1.00 42.25 H new ATOM 0 HB2 ARG A 2 10.356 0.747 -1.887 1.00 71.31 H new ATOM 0 HB3 ARG A 2 10.040 0.878 -0.169 1.00 71.31 H new ATOM 0 HG2 ARG A 2 7.995 2.291 -0.762 1.00 42.12 H new ATOM 0 HG3 ARG A 2 8.274 1.856 -2.437 1.00 42.12 H new ATOM 0 HD2 ARG A 2 7.643 -0.007 -0.123 1.00 34.12 H new ATOM 0 HD3 ARG A 2 6.657 0.308 -1.537 1.00 34.12 H new ATOM 0 HE ARG A 2 9.139 -0.698 -2.474 1.00 1.33 H new ATOM 0 HH11 ARG A 2 6.379 -1.737 -0.533 1.00 22.35 H new ATOM 0 HH12 ARG A 2 6.561 -3.438 -0.977 1.00 22.35 H new ATOM 0 HH21 ARG A 2 9.365 -2.883 -3.039 1.00 62.43 H new ATOM 0 HH22 ARG A 2 8.244 -4.084 -2.389 1.00 62.43 H new ATOM 49 N SER A 3 12.690 3.141 0.156 1.00 10.44 N ATOM 50 CA SER A 3 14.104 3.002 0.484 1.00 42.23 C ATOM 51 C SER A 3 14.469 3.859 1.693 1.00 72.45 C ATOM 52 O SER A 3 15.308 3.475 2.508 1.00 14.41 O ATOM 53 CB SER A 3 14.968 3.398 -0.715 1.00 42.02 C ATOM 54 OG SER A 3 16.121 4.110 -0.300 1.00 61.21 O ATOM 0 H SER A 3 12.177 3.781 0.763 1.00 10.44 H new ATOM 0 HA SER A 3 14.293 1.957 0.731 1.00 42.23 H new ATOM 0 HB2 SER A 3 15.266 2.504 -1.263 1.00 42.02 H new ATOM 0 HB3 SER A 3 14.384 4.012 -1.401 1.00 42.02 H new ATOM 0 HG SER A 3 16.657 4.350 -1.084 1.00 61.21 H new ATOM 60 N ARG A 4 13.832 5.020 1.801 1.00 41.14 N ATOM 61 CA ARG A 4 14.089 5.932 2.908 1.00 5.34 C ATOM 62 C ARG A 4 13.235 5.571 4.120 1.00 62.20 C ATOM 63 O ARG A 4 13.248 6.270 5.133 1.00 23.25 O ATOM 64 CB ARG A 4 13.808 7.375 2.485 1.00 42.12 C ATOM 65 CG ARG A 4 15.021 8.088 1.910 1.00 52.45 C ATOM 66 CD ARG A 4 15.971 8.545 3.006 1.00 72.42 C ATOM 67 NE ARG A 4 15.793 9.957 3.332 1.00 74.02 N ATOM 68 CZ ARG A 4 16.306 10.532 4.413 1.00 5.13 C ATOM 69 NH1 ARG A 4 17.027 9.820 5.268 1.00 20.52 N ATOM 70 NH2 ARG A 4 16.100 11.823 4.641 1.00 4.01 N ATOM 0 H ARG A 4 13.134 5.351 1.135 1.00 41.14 H new ATOM 0 HA ARG A 4 15.139 5.840 3.184 1.00 5.34 H new ATOM 0 HB2 ARG A 4 13.010 7.378 1.743 1.00 42.12 H new ATOM 0 HB3 ARG A 4 13.444 7.933 3.348 1.00 42.12 H new ATOM 0 HG2 ARG A 4 15.546 7.421 1.227 1.00 52.45 H new ATOM 0 HG3 ARG A 4 14.695 8.949 1.327 1.00 52.45 H new ATOM 0 HD2 ARG A 4 15.809 7.943 3.900 1.00 72.42 H new ATOM 0 HD3 ARG A 4 17.000 8.373 2.689 1.00 72.42 H new ATOM 0 HE ARG A 4 15.244 10.533 2.694 1.00 74.02 H new ATOM 0 HH11 ARG A 4 17.189 8.828 5.096 1.00 20.52 H new ATOM 0 HH12 ARG A 4 17.420 10.265 6.098 1.00 20.52 H new ATOM 0 HH21 ARG A 4 15.547 12.375 3.985 1.00 4.01 H new ATOM 0 HH22 ARG A 4 16.495 12.263 5.472 1.00 4.01 H new ATOM 84 N LYS A 5 12.493 4.475 4.008 1.00 73.31 N ATOM 85 CA LYS A 5 11.632 4.019 5.093 1.00 23.42 C ATOM 86 C LYS A 5 11.489 2.500 5.072 1.00 11.24 C ATOM 87 O LYS A 5 11.536 1.849 6.115 1.00 74.10 O ATOM 88 CB LYS A 5 10.253 4.673 4.988 1.00 40.25 C ATOM 89 CG LYS A 5 9.518 4.760 6.314 1.00 74.23 C ATOM 90 CD LYS A 5 8.021 4.565 6.135 1.00 23.04 C ATOM 91 CE LYS A 5 7.226 5.531 7.000 1.00 4.13 C ATOM 92 NZ LYS A 5 6.979 4.982 8.362 1.00 21.31 N ATOM 0 H LYS A 5 12.470 3.885 3.176 1.00 73.31 H new ATOM 0 HA LYS A 5 12.094 4.310 6.036 1.00 23.42 H new ATOM 0 HB2 LYS A 5 10.367 5.677 4.579 1.00 40.25 H new ATOM 0 HB3 LYS A 5 9.645 4.108 4.282 1.00 40.25 H new ATOM 0 HG2 LYS A 5 9.906 4.003 6.996 1.00 74.23 H new ATOM 0 HG3 LYS A 5 9.707 5.730 6.773 1.00 74.23 H new ATOM 0 HD2 LYS A 5 7.757 4.711 5.088 1.00 23.04 H new ATOM 0 HD3 LYS A 5 7.753 3.540 6.392 1.00 23.04 H new ATOM 0 HE2 LYS A 5 7.766 6.474 7.081 1.00 4.13 H new ATOM 0 HE3 LYS A 5 6.273 5.750 6.518 1.00 4.13 H new ATOM 0 HZ1 LYS A 5 6.435 5.670 8.920 1.00 21.31 H new ATOM 0 HZ2 LYS A 5 6.442 4.095 8.286 1.00 21.31 H new ATOM 0 HZ3 LYS A 5 7.888 4.797 8.832 1.00 21.31 H new ATOM 106 N ASN A 6 11.316 1.943 3.878 1.00 32.12 N ATOM 107 CA ASN A 6 11.167 0.501 3.722 1.00 33.43 C ATOM 108 C ASN A 6 12.471 -0.220 4.052 1.00 53.25 C ATOM 109 O ASN A 6 12.466 -1.385 4.447 1.00 51.31 O ATOM 110 CB ASN A 6 10.731 0.163 2.295 1.00 41.31 C ATOM 111 CG ASN A 6 9.243 -0.109 2.194 1.00 74.02 C ATOM 112 OD1 ASN A 6 8.420 0.730 2.561 1.00 44.52 O ATOM 113 ND2 ASN A 6 8.890 -1.288 1.694 1.00 14.33 N ATOM 0 H ASN A 6 11.276 2.468 3.005 1.00 32.12 H new ATOM 0 HA ASN A 6 10.400 0.163 4.418 1.00 33.43 H new ATOM 0 HB2 ASN A 6 10.992 0.989 1.633 1.00 41.31 H new ATOM 0 HB3 ASN A 6 11.282 -0.711 1.947 1.00 41.31 H new ATOM 0 HD21 ASN A 6 7.903 -1.528 1.602 1.00 14.33 H new ATOM 0 HD22 ASN A 6 9.606 -1.953 1.402 1.00 14.33 H new ATOM 120 N GLY A 7 13.587 0.483 3.886 1.00 42.23 N ATOM 121 CA GLY A 7 14.883 -0.105 4.170 1.00 1.21 C ATOM 122 C GLY A 7 15.141 -0.249 5.657 1.00 73.11 C ATOM 123 O GLY A 7 15.797 0.597 6.265 1.00 51.23 O ATOM 0 H GLY A 7 13.617 1.449 3.560 1.00 42.23 H new ATOM 0 HA2 GLY A 7 14.945 -1.085 3.697 1.00 1.21 H new ATOM 0 HA3 GLY A 7 15.664 0.513 3.727 1.00 1.21 H new ATOM 127 N ILE A 8 14.622 -1.322 6.244 1.00 20.21 N ATOM 128 CA ILE A 8 14.799 -1.573 7.669 1.00 62.30 C ATOM 129 C ILE A 8 16.270 -1.784 8.011 1.00 2.13 C ATOM 130 O ILE A 8 16.714 -1.466 9.114 1.00 55.11 O ATOM 131 CB ILE A 8 13.996 -2.804 8.128 1.00 74.41 C ATOM 132 CG1 ILE A 8 12.515 -2.633 7.780 1.00 4.14 C ATOM 133 CG2 ILE A 8 14.172 -3.025 9.623 1.00 62.12 C ATOM 134 CD1 ILE A 8 12.019 -3.620 6.748 1.00 72.42 C ATOM 0 H ILE A 8 14.076 -2.031 5.755 1.00 20.21 H new ATOM 0 HA ILE A 8 14.429 -0.692 8.193 1.00 62.30 H new ATOM 0 HB ILE A 8 14.374 -3.682 7.604 1.00 74.41 H new ATOM 0 HG12 ILE A 8 11.922 -2.741 8.688 1.00 4.14 H new ATOM 0 HG13 ILE A 8 12.351 -1.621 7.411 1.00 4.14 H new ATOM 0 HG21 ILE A 8 13.598 -3.899 9.932 1.00 62.12 H new ATOM 0 HG22 ILE A 8 15.227 -3.187 9.845 1.00 62.12 H new ATOM 0 HG23 ILE A 8 13.817 -2.148 10.165 1.00 62.12 H new ATOM 0 HD11 ILE A 8 10.962 -3.440 6.551 1.00 72.42 H new ATOM 0 HD12 ILE A 8 12.586 -3.498 5.825 1.00 72.42 H new ATOM 0 HD13 ILE A 8 12.150 -4.635 7.123 1.00 72.42 H new ATOM 146 N GLY A 9 17.024 -2.321 7.056 1.00 35.34 N ATOM 147 CA GLY A 9 18.438 -2.564 7.275 1.00 15.33 C ATOM 148 C GLY A 9 19.254 -2.421 6.006 1.00 54.30 C ATOM 149 O GLY A 9 20.371 -2.930 5.918 1.00 42.24 O ATOM 0 H GLY A 9 16.681 -2.592 6.135 1.00 35.34 H new ATOM 0 HA2 GLY A 9 18.812 -1.866 8.024 1.00 15.33 H new ATOM 0 HA3 GLY A 9 18.573 -3.567 7.679 1.00 15.33 H new ATOM 153 N TYR A 10 18.694 -1.728 5.020 1.00 25.01 N ATOM 154 CA TYR A 10 19.376 -1.523 3.748 1.00 62.24 C ATOM 155 C TYR A 10 20.484 -0.483 3.884 1.00 12.02 C ATOM 156 O TYR A 10 21.652 -0.765 3.618 1.00 53.14 O ATOM 157 CB TYR A 10 18.378 -1.084 2.675 1.00 11.32 C ATOM 158 CG TYR A 10 17.551 -2.219 2.116 1.00 32.31 C ATOM 159 CD1 TYR A 10 16.668 -2.925 2.925 1.00 63.44 C ATOM 160 CD2 TYR A 10 17.652 -2.587 0.780 1.00 3.21 C ATOM 161 CE1 TYR A 10 15.911 -3.964 2.418 1.00 20.14 C ATOM 162 CE2 TYR A 10 16.898 -3.623 0.265 1.00 31.11 C ATOM 163 CZ TYR A 10 16.029 -4.309 1.088 1.00 10.21 C ATOM 164 OH TYR A 10 15.277 -5.343 0.579 1.00 12.42 O ATOM 0 H TYR A 10 17.770 -1.299 5.078 1.00 25.01 H new ATOM 0 HA TYR A 10 19.827 -2.470 3.450 1.00 62.24 H new ATOM 0 HB2 TYR A 10 17.710 -0.333 3.097 1.00 11.32 H new ATOM 0 HB3 TYR A 10 18.921 -0.606 1.860 1.00 11.32 H new ATOM 0 HD1 TYR A 10 16.572 -2.657 3.967 1.00 63.44 H new ATOM 0 HD2 TYR A 10 18.332 -2.053 0.133 1.00 3.21 H new ATOM 0 HE1 TYR A 10 15.230 -4.503 3.060 1.00 20.14 H new ATOM 0 HE2 TYR A 10 16.988 -3.895 -0.776 1.00 31.11 H new ATOM 0 HH TYR A 10 15.478 -5.456 -0.373 1.00 12.42 H new ATOM 174 N ALA A 11 20.107 0.721 4.302 1.00 4.12 N ATOM 175 CA ALA A 11 21.068 1.804 4.477 1.00 33.44 C ATOM 176 C ALA A 11 21.984 1.537 5.667 1.00 44.25 C ATOM 177 O ALA A 11 23.209 1.577 5.539 1.00 34.15 O ATOM 178 CB ALA A 11 20.342 3.129 4.654 1.00 1.25 C ATOM 0 H ALA A 11 19.144 0.971 4.526 1.00 4.12 H new ATOM 0 HA ALA A 11 21.686 1.858 3.581 1.00 33.44 H new ATOM 0 HB1 ALA A 11 21.071 3.929 4.784 1.00 1.25 H new ATOM 0 HB2 ALA A 11 19.734 3.331 3.772 1.00 1.25 H new ATOM 0 HB3 ALA A 11 19.700 3.077 5.533 1.00 1.25 H new ATOM 184 N ILE A 12 21.385 1.267 6.821 1.00 73.41 N ATOM 185 CA ILE A 12 22.148 0.993 8.032 1.00 2.52 C ATOM 186 C ILE A 12 23.164 -0.120 7.802 1.00 4.11 C ATOM 187 O ILE A 12 24.344 0.027 8.118 1.00 43.11 O ATOM 188 CB ILE A 12 21.227 0.599 9.201 1.00 32.44 C ATOM 189 CG1 ILE A 12 20.223 1.717 9.489 1.00 40.25 C ATOM 190 CG2 ILE A 12 22.050 0.287 10.442 1.00 32.33 C ATOM 191 CD1 ILE A 12 18.784 1.251 9.494 1.00 20.12 C ATOM 0 H ILE A 12 20.373 1.232 6.943 1.00 73.41 H new ATOM 0 HA ILE A 12 22.673 1.913 8.289 1.00 2.52 H new ATOM 0 HB ILE A 12 20.673 -0.297 8.921 1.00 32.44 H new ATOM 0 HG12 ILE A 12 20.455 2.163 10.456 1.00 40.25 H new ATOM 0 HG13 ILE A 12 20.340 2.501 8.741 1.00 40.25 H new ATOM 0 HG21 ILE A 12 21.385 0.010 11.260 1.00 32.33 H new ATOM 0 HG22 ILE A 12 22.728 -0.540 10.230 1.00 32.33 H new ATOM 0 HG23 ILE A 12 22.628 1.167 10.726 1.00 32.33 H new ATOM 0 HD11 ILE A 12 18.129 2.096 9.705 1.00 20.12 H new ATOM 0 HD12 ILE A 12 18.534 0.832 8.519 1.00 20.12 H new ATOM 0 HD13 ILE A 12 18.651 0.489 10.262 1.00 20.12 H new ATOM 203 N GLY A 13 22.698 -1.235 7.247 1.00 14.35 N ATOM 204 CA GLY A 13 23.579 -2.357 6.982 1.00 10.35 C ATOM 205 C GLY A 13 24.675 -2.012 5.994 1.00 23.01 C ATOM 206 O GLY A 13 25.792 -2.521 6.092 1.00 20.25 O ATOM 0 H GLY A 13 21.725 -1.381 6.976 1.00 14.35 H new ATOM 0 HA2 GLY A 13 24.029 -2.691 7.917 1.00 10.35 H new ATOM 0 HA3 GLY A 13 22.994 -3.191 6.594 1.00 10.35 H new ATOM 210 N TYR A 14 24.357 -1.147 5.038 1.00 52.31 N ATOM 211 CA TYR A 14 25.322 -0.738 4.025 1.00 41.24 C ATOM 212 C TYR A 14 26.577 -0.159 4.670 1.00 3.32 C ATOM 213 O TYR A 14 27.694 -0.579 4.369 1.00 40.20 O ATOM 214 CB TYR A 14 24.698 0.293 3.082 1.00 21.31 C ATOM 215 CG TYR A 14 25.446 0.452 1.778 1.00 62.42 C ATOM 216 CD1 TYR A 14 26.547 1.294 1.684 1.00 24.02 C ATOM 217 CD2 TYR A 14 25.052 -0.240 0.639 1.00 53.50 C ATOM 218 CE1 TYR A 14 27.234 1.443 0.495 1.00 73.15 C ATOM 219 CE2 TYR A 14 25.733 -0.098 -0.554 1.00 51.14 C ATOM 220 CZ TYR A 14 26.823 0.745 -0.622 1.00 30.43 C ATOM 221 OH TYR A 14 27.503 0.890 -1.809 1.00 63.50 O ATOM 0 H TYR A 14 23.438 -0.715 4.943 1.00 52.31 H new ATOM 0 HA TYR A 14 25.604 -1.621 3.452 1.00 41.24 H new ATOM 0 HB2 TYR A 14 23.670 0.002 2.868 1.00 21.31 H new ATOM 0 HB3 TYR A 14 24.657 1.258 3.588 1.00 21.31 H new ATOM 0 HD1 TYR A 14 26.872 1.842 2.556 1.00 24.02 H new ATOM 0 HD2 TYR A 14 24.199 -0.900 0.688 1.00 53.50 H new ATOM 0 HE1 TYR A 14 28.088 2.102 0.440 1.00 73.15 H new ATOM 0 HE2 TYR A 14 25.414 -0.644 -1.429 1.00 51.14 H new ATOM 0 HH TYR A 14 27.086 0.329 -2.496 1.00 63.50 H new ATOM 231 N ALA A 15 26.384 0.809 5.561 1.00 61.23 N ATOM 232 CA ALA A 15 27.499 1.445 6.252 1.00 71.43 C ATOM 233 C ALA A 15 28.172 0.474 7.217 1.00 51.52 C ATOM 234 O ALA A 15 29.391 0.497 7.386 1.00 63.35 O ATOM 235 CB ALA A 15 27.022 2.684 6.994 1.00 51.43 C ATOM 0 H ALA A 15 25.466 1.170 5.821 1.00 61.23 H new ATOM 0 HA ALA A 15 28.235 1.743 5.505 1.00 71.43 H new ATOM 0 HB1 ALA A 15 27.865 3.149 7.505 1.00 51.43 H new ATOM 0 HB2 ALA A 15 26.594 3.391 6.284 1.00 51.43 H new ATOM 0 HB3 ALA A 15 26.265 2.401 7.725 1.00 51.43 H new ATOM 241 N PHE A 16 27.370 -0.376 7.849 1.00 71.13 N ATOM 242 CA PHE A 16 27.888 -1.353 8.799 1.00 62.53 C ATOM 243 C PHE A 16 28.967 -2.219 8.154 1.00 21.04 C ATOM 244 O PHE A 16 30.073 -2.345 8.679 1.00 52.01 O ATOM 245 CB PHE A 16 26.755 -2.238 9.323 1.00 53.42 C ATOM 246 CG PHE A 16 26.404 -1.974 10.759 1.00 11.22 C ATOM 247 CD1 PHE A 16 27.255 -2.371 11.778 1.00 11.31 C ATOM 248 CD2 PHE A 16 25.224 -1.328 11.091 1.00 75.44 C ATOM 249 CE1 PHE A 16 26.934 -2.130 13.101 1.00 40.14 C ATOM 250 CE2 PHE A 16 24.897 -1.084 12.411 1.00 24.45 C ATOM 251 CZ PHE A 16 25.754 -1.485 13.418 1.00 45.13 C ATOM 0 H PHE A 16 26.359 -0.408 7.720 1.00 71.13 H new ATOM 0 HA PHE A 16 28.332 -0.811 9.634 1.00 62.53 H new ATOM 0 HB2 PHE A 16 25.869 -2.084 8.707 1.00 53.42 H new ATOM 0 HB3 PHE A 16 27.041 -3.284 9.214 1.00 53.42 H new ATOM 0 HD1 PHE A 16 28.179 -2.874 11.536 1.00 11.31 H new ATOM 0 HD2 PHE A 16 24.551 -1.011 10.308 1.00 75.44 H new ATOM 0 HE1 PHE A 16 27.605 -2.446 13.886 1.00 40.14 H new ATOM 0 HE2 PHE A 16 23.973 -0.581 12.655 1.00 24.45 H new ATOM 0 HZ PHE A 16 25.502 -1.295 14.451 1.00 45.13 H new ATOM 261 N GLY A 17 28.636 -2.815 7.013 1.00 42.45 N ATOM 262 CA GLY A 17 29.586 -3.661 6.315 1.00 22.41 C ATOM 263 C GLY A 17 30.896 -2.953 6.033 1.00 42.00 C ATOM 264 O GLY A 17 31.961 -3.569 6.060 1.00 61.24 O ATOM 0 H GLY A 17 27.727 -2.727 6.559 1.00 42.45 H new ATOM 0 HA2 GLY A 17 29.780 -4.553 6.911 1.00 22.41 H new ATOM 0 HA3 GLY A 17 29.148 -3.995 5.375 1.00 22.41 H new ATOM 268 N ALA A 18 30.818 -1.655 5.760 1.00 2.43 N ATOM 269 CA ALA A 18 32.007 -0.862 5.472 1.00 11.32 C ATOM 270 C ALA A 18 32.793 -0.569 6.745 1.00 25.25 C ATOM 271 O ALA A 18 34.021 -0.659 6.763 1.00 21.54 O ATOM 272 CB ALA A 18 31.620 0.436 4.778 1.00 4.04 C ATOM 0 H ALA A 18 29.944 -1.130 5.732 1.00 2.43 H new ATOM 0 HA ALA A 18 32.647 -1.441 4.806 1.00 11.32 H new ATOM 0 HB1 ALA A 18 32.517 1.018 4.569 1.00 4.04 H new ATOM 0 HB2 ALA A 18 31.108 0.210 3.843 1.00 4.04 H new ATOM 0 HB3 ALA A 18 30.957 1.011 5.425 1.00 4.04 H new ATOM 278 N VAL A 19 32.079 -0.218 7.810 1.00 53.54 N ATOM 279 CA VAL A 19 32.710 0.088 9.088 1.00 41.12 C ATOM 280 C VAL A 19 33.621 -1.049 9.537 1.00 70.05 C ATOM 281 O VAL A 19 34.599 -0.829 10.250 1.00 42.44 O ATOM 282 CB VAL A 19 31.660 0.353 10.183 1.00 3.12 C ATOM 283 CG1 VAL A 19 32.334 0.539 11.534 1.00 35.15 C ATOM 284 CG2 VAL A 19 30.815 1.567 9.828 1.00 30.00 C ATOM 0 H VAL A 19 31.062 -0.139 7.813 1.00 53.54 H new ATOM 0 HA VAL A 19 33.305 0.989 8.940 1.00 41.12 H new ATOM 0 HB VAL A 19 31.001 -0.513 10.248 1.00 3.12 H new ATOM 0 HG11 VAL A 19 31.577 0.725 12.296 1.00 35.15 H new ATOM 0 HG12 VAL A 19 32.892 -0.362 11.789 1.00 35.15 H new ATOM 0 HG13 VAL A 19 33.017 1.387 11.486 1.00 35.15 H new ATOM 0 HG21 VAL A 19 30.078 1.740 10.613 1.00 30.00 H new ATOM 0 HG22 VAL A 19 31.457 2.443 9.734 1.00 30.00 H new ATOM 0 HG23 VAL A 19 30.303 1.390 8.882 1.00 30.00 H new ATOM 294 N GLU A 20 33.292 -2.266 9.113 1.00 2.42 N ATOM 295 CA GLU A 20 34.082 -3.438 9.472 1.00 14.15 C ATOM 296 C GLU A 20 35.376 -3.490 8.667 1.00 45.33 C ATOM 297 O GLU A 20 36.445 -3.774 9.207 1.00 4.13 O ATOM 298 CB GLU A 20 33.272 -4.716 9.241 1.00 44.43 C ATOM 299 CG GLU A 20 31.796 -4.570 9.571 1.00 44.31 C ATOM 300 CD GLU A 20 31.199 -5.839 10.147 1.00 41.13 C ATOM 301 OE1 GLU A 20 31.679 -6.292 11.207 1.00 10.42 O ATOM 302 OE2 GLU A 20 30.253 -6.380 9.537 1.00 13.54 O ATOM 0 H GLU A 20 32.485 -2.465 8.522 1.00 2.42 H new ATOM 0 HA GLU A 20 34.336 -3.363 10.529 1.00 14.15 H new ATOM 0 HB2 GLU A 20 33.374 -5.017 8.198 1.00 44.43 H new ATOM 0 HB3 GLU A 20 33.694 -5.518 9.847 1.00 44.43 H new ATOM 0 HG2 GLU A 20 31.666 -3.756 10.284 1.00 44.31 H new ATOM 0 HG3 GLU A 20 31.251 -4.294 8.668 1.00 44.31 H new ATOM 309 N ARG A 21 35.272 -3.214 7.371 1.00 54.50 N ATOM 310 CA ARG A 21 36.433 -3.230 6.490 1.00 71.22 C ATOM 311 C ARG A 21 37.502 -2.258 6.981 1.00 71.33 C ATOM 312 O ARG A 21 38.695 -2.478 6.776 1.00 4.32 O ATOM 313 CB ARG A 21 36.021 -2.872 5.061 1.00 73.43 C ATOM 314 CG ARG A 21 35.832 -4.082 4.160 1.00 22.22 C ATOM 315 CD ARG A 21 36.556 -3.908 2.834 1.00 25.15 C ATOM 316 NE ARG A 21 35.792 -3.091 1.896 1.00 34.30 N ATOM 317 CZ ARG A 21 34.727 -3.533 1.235 1.00 23.03 C ATOM 318 NH1 ARG A 21 34.304 -4.777 1.410 1.00 71.32 N ATOM 319 NH2 ARG A 21 34.084 -2.729 0.398 1.00 32.32 N ATOM 0 H ARG A 21 34.395 -2.976 6.908 1.00 54.50 H new ATOM 0 HA ARG A 21 36.850 -4.237 6.499 1.00 71.22 H new ATOM 0 HB2 ARG A 21 35.091 -2.304 5.092 1.00 73.43 H new ATOM 0 HB3 ARG A 21 36.779 -2.220 4.626 1.00 73.43 H new ATOM 0 HG2 ARG A 21 36.204 -4.974 4.664 1.00 22.22 H new ATOM 0 HG3 ARG A 21 34.769 -4.239 3.977 1.00 22.22 H new ATOM 0 HD2 ARG A 21 37.527 -3.446 3.009 1.00 25.15 H new ATOM 0 HD3 ARG A 21 36.744 -4.887 2.393 1.00 25.15 H new ATOM 0 HE ARG A 21 36.092 -2.129 1.739 1.00 34.30 H new ATOM 0 HH11 ARG A 21 34.796 -5.397 2.053 1.00 71.32 H new ATOM 0 HH12 ARG A 21 33.486 -5.114 0.902 1.00 71.32 H new ATOM 0 HH21 ARG A 21 34.407 -1.771 0.262 1.00 32.32 H new ATOM 0 HH22 ARG A 21 33.267 -3.069 -0.109 1.00 32.32 H new ATOM 333 N ALA A 22 37.064 -1.183 7.629 1.00 64.54 N ATOM 334 CA ALA A 22 37.983 -0.179 8.150 1.00 62.13 C ATOM 335 C ALA A 22 38.918 -0.779 9.194 1.00 20.42 C ATOM 336 O ALA A 22 40.124 -0.534 9.177 1.00 63.13 O ATOM 337 CB ALA A 22 37.208 0.989 8.741 1.00 21.14 C ATOM 0 H ALA A 22 36.079 -0.986 7.805 1.00 64.54 H new ATOM 0 HA ALA A 22 38.592 0.185 7.322 1.00 62.13 H new ATOM 0 HB1 ALA A 22 37.907 1.731 9.126 1.00 21.14 H new ATOM 0 HB2 ALA A 22 36.587 1.442 7.968 1.00 21.14 H new ATOM 0 HB3 ALA A 22 36.574 0.632 9.553 1.00 21.14 H new ATOM 343 N VAL A 23 38.353 -1.567 10.104 1.00 4.02 N ATOM 344 CA VAL A 23 39.137 -2.203 11.157 1.00 52.23 C ATOM 345 C VAL A 23 39.822 -3.465 10.645 1.00 32.25 C ATOM 346 O VAL A 23 40.924 -3.805 11.077 1.00 4.20 O ATOM 347 CB VAL A 23 38.259 -2.564 12.370 1.00 52.33 C ATOM 348 CG1 VAL A 23 39.117 -2.770 13.608 1.00 25.11 C ATOM 349 CG2 VAL A 23 37.213 -1.485 12.610 1.00 61.35 C ATOM 0 H VAL A 23 37.356 -1.780 10.133 1.00 4.02 H new ATOM 0 HA VAL A 23 39.894 -1.483 11.468 1.00 52.23 H new ATOM 0 HB VAL A 23 37.741 -3.499 12.156 1.00 52.33 H new ATOM 0 HG11 VAL A 23 38.479 -3.024 14.455 1.00 25.11 H new ATOM 0 HG12 VAL A 23 39.824 -3.580 13.430 1.00 25.11 H new ATOM 0 HG13 VAL A 23 39.664 -1.853 13.828 1.00 25.11 H new ATOM 0 HG21 VAL A 23 36.601 -1.756 13.471 1.00 61.35 H new ATOM 0 HG22 VAL A 23 37.709 -0.534 12.803 1.00 61.35 H new ATOM 0 HG23 VAL A 23 36.578 -1.391 11.729 1.00 61.35 H new ATOM 359 N LEU A 24 39.162 -4.157 9.723 1.00 22.21 N ATOM 360 CA LEU A 24 39.708 -5.383 9.151 1.00 34.52 C ATOM 361 C LEU A 24 41.056 -5.122 8.488 1.00 22.21 C ATOM 362 O LEU A 24 41.918 -5.999 8.445 1.00 44.32 O ATOM 363 CB LEU A 24 38.731 -5.973 8.132 1.00 51.51 C ATOM 364 CG LEU A 24 38.553 -7.491 8.172 1.00 1.34 C ATOM 365 CD1 LEU A 24 37.172 -7.853 8.697 1.00 42.42 C ATOM 366 CD2 LEU A 24 38.775 -8.091 6.792 1.00 44.22 C ATOM 0 H LEU A 24 38.249 -3.890 9.356 1.00 22.21 H new ATOM 0 HA LEU A 24 39.855 -6.098 9.961 1.00 34.52 H new ATOM 0 HB2 LEU A 24 37.756 -5.509 8.283 1.00 51.51 H new ATOM 0 HB3 LEU A 24 39.066 -5.693 7.133 1.00 51.51 H new ATOM 0 HG LEU A 24 39.298 -7.907 8.851 1.00 1.34 H new ATOM 0 HD11 LEU A 24 37.064 -8.937 8.718 1.00 42.42 H new ATOM 0 HD12 LEU A 24 37.050 -7.456 9.705 1.00 42.42 H new ATOM 0 HD13 LEU A 24 36.411 -7.425 8.044 1.00 42.42 H new ATOM 0 HD21 LEU A 24 38.644 -9.172 6.840 1.00 44.22 H new ATOM 0 HD22 LEU A 24 38.054 -7.669 6.092 1.00 44.22 H new ATOM 0 HD23 LEU A 24 39.786 -7.863 6.454 1.00 44.22 H new ATOM 378 N GLY A 25 41.232 -3.909 7.974 1.00 41.41 N ATOM 379 CA GLY A 25 42.479 -3.553 7.322 1.00 52.21 C ATOM 380 C GLY A 25 43.292 -2.560 8.128 1.00 11.43 C ATOM 381 O GLY A 25 44.447 -2.818 8.462 1.00 64.41 O ATOM 0 H GLY A 25 40.533 -3.166 7.997 1.00 41.41 H new ATOM 0 HA2 GLY A 25 43.070 -4.454 7.159 1.00 52.21 H new ATOM 0 HA3 GLY A 25 42.264 -3.130 6.340 1.00 52.21 H new ATOM 385 N GLY A 26 42.687 -1.417 8.441 1.00 22.42 N ATOM 386 CA GLY A 26 43.378 -0.398 9.209 1.00 23.42 C ATOM 387 C GLY A 26 42.943 1.005 8.835 1.00 34.53 C ATOM 388 O GLY A 26 42.628 1.276 7.677 1.00 43.14 O ATOM 0 H GLY A 26 41.731 -1.179 8.176 1.00 22.42 H new ATOM 0 HA2 GLY A 26 43.194 -0.561 10.271 1.00 23.42 H new ATOM 0 HA3 GLY A 26 44.452 -0.496 9.053 1.00 23.42 H new ATOM 392 N SER A 27 42.922 1.898 9.819 1.00 11.02 N ATOM 393 CA SER A 27 42.516 3.279 9.589 1.00 52.53 C ATOM 394 C SER A 27 42.761 4.132 10.830 1.00 35.12 C ATOM 395 O SER A 27 43.121 3.617 11.889 1.00 41.22 O ATOM 396 CB SER A 27 41.038 3.340 9.198 1.00 40.45 C ATOM 397 OG SER A 27 40.341 2.196 9.658 1.00 61.44 O ATOM 0 H SER A 27 43.181 1.690 10.783 1.00 11.02 H new ATOM 0 HA SER A 27 43.118 3.677 8.772 1.00 52.53 H new ATOM 0 HB2 SER A 27 40.585 4.239 9.617 1.00 40.45 H new ATOM 0 HB3 SER A 27 40.948 3.413 8.114 1.00 40.45 H new ATOM 0 HG SER A 27 39.625 2.472 10.267 1.00 61.44 H new ATOM 403 N ARG A 28 42.562 5.439 10.691 1.00 33.45 N ATOM 404 CA ARG A 28 42.762 6.364 11.800 1.00 34.24 C ATOM 405 C ARG A 28 41.900 7.612 11.629 1.00 24.34 C ATOM 406 O ARG A 28 42.395 8.736 11.717 1.00 74.14 O ATOM 407 CB ARG A 28 44.236 6.759 11.903 1.00 31.25 C ATOM 408 CG ARG A 28 44.703 7.002 13.329 1.00 21.13 C ATOM 409 CD ARG A 28 46.084 7.638 13.362 1.00 12.42 C ATOM 410 NE ARG A 28 47.112 6.694 13.793 1.00 54.34 N ATOM 411 CZ ARG A 28 47.216 6.237 15.036 1.00 53.54 C ATOM 412 NH1 ARG A 28 46.359 6.636 15.966 1.00 71.23 N ATOM 413 NH2 ARG A 28 48.178 5.380 15.350 1.00 22.11 N ATOM 0 H ARG A 28 42.263 5.881 9.822 1.00 33.45 H new ATOM 0 HA ARG A 28 42.463 5.860 12.719 1.00 34.24 H new ATOM 0 HB2 ARG A 28 44.846 5.972 11.459 1.00 31.25 H new ATOM 0 HB3 ARG A 28 44.403 7.662 11.316 1.00 31.25 H new ATOM 0 HG2 ARG A 28 43.991 7.649 13.841 1.00 21.13 H new ATOM 0 HG3 ARG A 28 44.723 6.057 13.872 1.00 21.13 H new ATOM 0 HD2 ARG A 28 46.332 8.016 12.370 1.00 12.42 H new ATOM 0 HD3 ARG A 28 46.073 8.494 14.036 1.00 12.42 H new ATOM 0 HE ARG A 28 47.787 6.368 13.102 1.00 54.34 H new ATOM 0 HH11 ARG A 28 45.618 7.295 15.728 1.00 71.23 H new ATOM 0 HH12 ARG A 28 46.441 6.284 16.920 1.00 71.23 H new ATOM 0 HH21 ARG A 28 48.839 5.071 14.637 1.00 22.11 H new ATOM 0 HH22 ARG A 28 48.257 5.030 16.305 1.00 22.11 H new ATOM 427 N ASP A 29 40.611 7.405 11.385 1.00 0.31 N ATOM 428 CA ASP A 29 39.681 8.513 11.202 1.00 15.22 C ATOM 429 C ASP A 29 38.269 7.999 10.935 1.00 43.10 C ATOM 430 O ASP A 29 38.087 6.891 10.430 1.00 54.21 O ATOM 431 CB ASP A 29 40.138 9.406 10.048 1.00 3.52 C ATOM 432 CG ASP A 29 40.607 10.768 10.521 1.00 2.41 C ATOM 433 OD1 ASP A 29 39.758 11.563 10.975 1.00 11.11 O ATOM 434 OD2 ASP A 29 41.823 11.040 10.436 1.00 25.14 O ATOM 0 H ASP A 29 40.186 6.481 11.309 1.00 0.31 H new ATOM 0 HA ASP A 29 39.668 9.099 12.121 1.00 15.22 H new ATOM 0 HB2 ASP A 29 40.947 8.913 9.509 1.00 3.52 H new ATOM 0 HB3 ASP A 29 39.316 9.532 9.343 1.00 3.52 H new ATOM 439 N TYR A 30 37.275 8.810 11.278 1.00 40.30 N ATOM 440 CA TYR A 30 35.880 8.436 11.078 1.00 10.35 C ATOM 441 C TYR A 30 34.974 9.662 11.136 1.00 14.13 C ATOM 442 O TYR A 30 34.930 10.369 12.142 1.00 21.44 O ATOM 443 CB TYR A 30 35.447 7.418 12.135 1.00 62.14 C ATOM 444 CG TYR A 30 35.945 7.739 13.526 1.00 51.44 C ATOM 445 CD1 TYR A 30 37.208 7.339 13.943 1.00 70.30 C ATOM 446 CD2 TYR A 30 35.152 8.445 14.422 1.00 10.14 C ATOM 447 CE1 TYR A 30 37.666 7.630 15.213 1.00 23.32 C ATOM 448 CE2 TYR A 30 35.603 8.742 15.694 1.00 34.12 C ATOM 449 CZ TYR A 30 36.860 8.332 16.085 1.00 61.40 C ATOM 450 OH TYR A 30 37.314 8.625 17.351 1.00 74.33 O ATOM 0 H TYR A 30 37.409 9.731 11.696 1.00 40.30 H new ATOM 0 HA TYR A 30 35.789 7.985 10.090 1.00 10.35 H new ATOM 0 HB2 TYR A 30 34.358 7.365 12.151 1.00 62.14 H new ATOM 0 HB3 TYR A 30 35.810 6.431 11.847 1.00 62.14 H new ATOM 0 HD1 TYR A 30 37.843 6.791 13.262 1.00 70.30 H new ATOM 0 HD2 TYR A 30 34.167 8.767 14.119 1.00 10.14 H new ATOM 0 HE1 TYR A 30 38.650 7.310 15.522 1.00 23.32 H new ATOM 0 HE2 TYR A 30 34.974 9.292 16.378 1.00 34.12 H new ATOM 0 HH TYR A 30 36.626 9.125 17.838 1.00 74.33 H new ATOM 460 N ASN A 31 34.250 9.907 10.048 1.00 4.04 N ATOM 461 CA ASN A 31 33.344 11.047 9.974 1.00 40.12 C ATOM 462 C ASN A 31 32.634 11.090 8.624 1.00 2.30 C ATOM 463 O ASN A 31 33.274 11.177 7.576 1.00 41.23 O ATOM 464 CB ASN A 31 34.111 12.351 10.201 1.00 5.11 C ATOM 465 CG ASN A 31 33.385 13.293 11.141 1.00 10.24 C ATOM 466 OD1 ASN A 31 32.395 13.921 10.766 1.00 11.31 O ATOM 467 ND2 ASN A 31 33.875 13.396 12.371 1.00 22.33 N ATOM 0 H ASN A 31 34.273 9.331 9.206 1.00 4.04 H new ATOM 0 HA ASN A 31 32.594 10.934 10.756 1.00 40.12 H new ATOM 0 HB2 ASN A 31 35.096 12.124 10.608 1.00 5.11 H new ATOM 0 HB3 ASN A 31 34.269 12.848 9.244 1.00 5.11 H new ATOM 0 HD21 ASN A 31 33.428 14.015 13.048 1.00 22.33 H new ATOM 0 HD22 ASN A 31 34.698 12.856 12.639 1.00 22.33 H new ATOM 474 N LYS A 32 31.307 11.030 8.657 1.00 23.34 N ATOM 475 CA LYS A 32 30.508 11.064 7.438 1.00 25.21 C ATOM 476 C LYS A 32 30.259 12.501 6.991 1.00 61.41 C ATOM 477 O LYS A 32 30.201 13.416 7.813 1.00 62.42 O ATOM 478 CB LYS A 32 29.174 10.348 7.658 1.00 12.01 C ATOM 479 CG LYS A 32 29.200 8.879 7.272 1.00 43.44 C ATOM 480 CD LYS A 32 28.016 8.128 7.856 1.00 70.43 C ATOM 481 CE LYS A 32 27.825 6.778 7.181 1.00 22.34 C ATOM 482 NZ LYS A 32 27.256 6.917 5.812 1.00 1.03 N ATOM 0 H LYS A 32 30.762 10.957 9.516 1.00 23.34 H new ATOM 0 HA LYS A 32 31.064 10.550 6.654 1.00 25.21 H new ATOM 0 HB2 LYS A 32 28.894 10.434 8.708 1.00 12.01 H new ATOM 0 HB3 LYS A 32 28.401 10.853 7.080 1.00 12.01 H new ATOM 0 HG2 LYS A 32 29.190 8.787 6.186 1.00 43.44 H new ATOM 0 HG3 LYS A 32 30.128 8.426 7.622 1.00 43.44 H new ATOM 0 HD2 LYS A 32 28.167 7.983 8.926 1.00 70.43 H new ATOM 0 HD3 LYS A 32 27.112 8.725 7.740 1.00 70.43 H new ATOM 0 HE2 LYS A 32 28.783 6.261 7.125 1.00 22.34 H new ATOM 0 HE3 LYS A 32 27.164 6.159 7.788 1.00 22.34 H new ATOM 0 HZ1 LYS A 32 26.953 5.984 5.466 1.00 1.03 H new ATOM 0 HZ2 LYS A 32 26.438 7.559 5.839 1.00 1.03 H new ATOM 0 HZ3 LYS A 32 27.979 7.305 5.173 1.00 1.03 H new TER 496 LYS A 32