USER MOD reduce.3.24.130724 H: found=0, std=0, add=250, rem=0, adj=6 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+ 137:sc= 0.0126 (180deg=-0.46) 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= -0.0911 X(o=-0.091,f=-0.52) 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= 0.0445 USER MOD Single : A 31 ASN : amide:sc=-0.00631 K(o=-0.0063,f=-1.4!) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 1.897 -0.245 -0.389 1.00 63.51 N ATOM 2 CA ARG A 1 2.476 1.018 0.051 1.00 50.31 C ATOM 3 C ARG A 1 3.997 0.924 0.121 1.00 3.45 C ATOM 4 O ARG A 1 4.562 -0.170 0.125 1.00 41.43 O ATOM 5 CB ARG A 1 1.915 1.412 1.419 1.00 73.05 C ATOM 6 CG ARG A 1 2.190 0.388 2.508 1.00 43.24 C ATOM 7 CD ARG A 1 1.434 0.717 3.785 1.00 31.33 C ATOM 8 NE ARG A 1 1.990 0.023 4.944 1.00 12.21 N ATOM 9 CZ ARG A 1 1.851 -1.281 5.157 1.00 54.41 C ATOM 10 NH1 ARG A 1 1.178 -2.028 4.293 1.00 35.43 N ATOM 11 NH2 ARG A 1 2.386 -1.839 6.235 1.00 13.01 N ATOM 0 H1 ARG A 1 1.061 -0.464 0.189 1.00 63.51 H new ATOM 0 H2 ARG A 1 1.617 -0.169 -1.388 1.00 63.51 H new ATOM 0 H3 ARG A 1 2.600 -1.005 -0.283 1.00 63.51 H new ATOM 0 HA ARG A 1 2.210 1.784 -0.677 1.00 50.31 H new ATOM 0 HB2 ARG A 1 2.343 2.369 1.716 1.00 73.05 H new ATOM 0 HB3 ARG A 1 0.838 1.558 1.332 1.00 73.05 H new ATOM 0 HG2 ARG A 1 1.902 -0.603 2.158 1.00 43.24 H new ATOM 0 HG3 ARG A 1 3.260 0.354 2.715 1.00 43.24 H new ATOM 0 HD2 ARG A 1 1.465 1.793 3.958 1.00 31.33 H new ATOM 0 HD3 ARG A 1 0.386 0.443 3.667 1.00 31.33 H new ATOM 0 HE ARG A 1 2.514 0.570 5.627 1.00 12.21 H new ATOM 0 HH11 ARG A 1 0.766 -1.602 3.463 1.00 35.43 H new ATOM 0 HH12 ARG A 1 1.072 -3.029 4.458 1.00 35.43 H new ATOM 0 HH21 ARG A 1 2.905 -1.267 6.901 1.00 13.01 H new ATOM 0 HH22 ARG A 1 2.279 -2.840 6.398 1.00 13.01 H new ATOM 25 N ARG A 2 4.654 2.078 0.177 1.00 3.33 N ATOM 26 CA ARG A 2 6.110 2.126 0.246 1.00 52.22 C ATOM 27 C ARG A 2 6.599 1.797 1.653 1.00 11.54 C ATOM 28 O ARG A 2 6.706 2.679 2.506 1.00 51.02 O ATOM 29 CB ARG A 2 6.616 3.508 -0.172 1.00 1.13 C ATOM 30 CG ARG A 2 6.676 3.705 -1.678 1.00 3.23 C ATOM 31 CD ARG A 2 6.452 5.160 -2.058 1.00 55.24 C ATOM 32 NE ARG A 2 5.048 5.439 -2.348 1.00 53.54 N ATOM 33 CZ ARG A 2 4.459 5.129 -3.498 1.00 51.10 C ATOM 34 NH1 ARG A 2 5.149 4.532 -4.460 1.00 53.10 N ATOM 35 NH2 ARG A 2 3.177 5.416 -3.687 1.00 21.31 N ATOM 0 H ARG A 2 4.201 2.992 0.176 1.00 3.33 H new ATOM 0 HA ARG A 2 6.506 1.378 -0.441 1.00 52.22 H new ATOM 0 HB2 ARG A 2 5.966 4.269 0.260 1.00 1.13 H new ATOM 0 HB3 ARG A 2 7.611 3.663 0.246 1.00 1.13 H new ATOM 0 HG2 ARG A 2 7.646 3.375 -2.051 1.00 3.23 H new ATOM 0 HG3 ARG A 2 5.921 3.082 -2.158 1.00 3.23 H new ATOM 0 HD2 ARG A 2 6.789 5.803 -1.245 1.00 55.24 H new ATOM 0 HD3 ARG A 2 7.058 5.404 -2.930 1.00 55.24 H new ATOM 0 HE ARG A 2 4.489 5.897 -1.628 1.00 53.54 H new ATOM 0 HH11 ARG A 2 6.134 4.310 -4.318 1.00 53.10 H new ATOM 0 HH12 ARG A 2 4.694 4.295 -5.342 1.00 53.10 H new ATOM 0 HH21 ARG A 2 2.643 5.875 -2.949 1.00 21.31 H new ATOM 0 HH22 ARG A 2 2.726 5.178 -4.570 1.00 21.31 H new ATOM 49 N SER A 3 6.894 0.523 1.889 1.00 13.03 N ATOM 50 CA SER A 3 7.367 0.077 3.194 1.00 21.13 C ATOM 51 C SER A 3 7.985 -1.315 3.101 1.00 34.24 C ATOM 52 O SER A 3 8.002 -2.065 4.078 1.00 53.03 O ATOM 53 CB SER A 3 6.217 0.071 4.203 1.00 72.31 C ATOM 54 OG SER A 3 6.465 0.976 5.265 1.00 72.41 O ATOM 0 H SER A 3 6.814 -0.219 1.193 1.00 13.03 H new ATOM 0 HA SER A 3 8.133 0.774 3.533 1.00 21.13 H new ATOM 0 HB2 SER A 3 5.288 0.340 3.701 1.00 72.31 H new ATOM 0 HB3 SER A 3 6.084 -0.935 4.602 1.00 72.31 H new ATOM 0 HG SER A 3 5.715 0.955 5.895 1.00 72.41 H new ATOM 60 N ARG A 4 8.491 -1.653 1.920 1.00 33.41 N ATOM 61 CA ARG A 4 9.108 -2.955 1.698 1.00 63.31 C ATOM 62 C ARG A 4 9.742 -3.027 0.312 1.00 74.15 C ATOM 63 O ARG A 4 9.757 -4.083 -0.322 1.00 52.53 O ATOM 64 CB ARG A 4 8.071 -4.069 1.855 1.00 42.11 C ATOM 65 CG ARG A 4 8.589 -5.281 2.612 1.00 61.14 C ATOM 66 CD ARG A 4 7.687 -5.633 3.784 1.00 20.02 C ATOM 67 NE ARG A 4 6.585 -6.503 3.385 1.00 74.54 N ATOM 68 CZ ARG A 4 5.782 -7.116 4.248 1.00 54.33 C ATOM 69 NH1 ARG A 4 5.957 -6.953 5.552 1.00 42.02 N ATOM 70 NH2 ARG A 4 4.800 -7.892 3.807 1.00 61.22 N ATOM 0 H ARG A 4 8.486 -1.044 1.102 1.00 33.41 H new ATOM 0 HA ARG A 4 9.891 -3.090 2.444 1.00 63.31 H new ATOM 0 HB2 ARG A 4 7.199 -3.672 2.375 1.00 42.11 H new ATOM 0 HB3 ARG A 4 7.736 -4.384 0.867 1.00 42.11 H new ATOM 0 HG2 ARG A 4 8.657 -6.133 1.935 1.00 61.14 H new ATOM 0 HG3 ARG A 4 9.597 -5.081 2.975 1.00 61.14 H new ATOM 0 HD2 ARG A 4 8.275 -6.125 4.559 1.00 20.02 H new ATOM 0 HD3 ARG A 4 7.287 -4.718 4.221 1.00 20.02 H new ATOM 0 HE ARG A 4 6.422 -6.648 2.389 1.00 74.54 H new ATOM 0 HH11 ARG A 4 6.709 -6.356 5.895 1.00 42.02 H new ATOM 0 HH12 ARG A 4 5.339 -7.425 6.212 1.00 42.02 H new ATOM 0 HH21 ARG A 4 4.661 -8.018 2.804 1.00 61.22 H new ATOM 0 HH22 ARG A 4 4.184 -8.362 4.471 1.00 61.22 H new ATOM 84 N LYS A 5 10.263 -1.897 -0.154 1.00 62.32 N ATOM 85 CA LYS A 5 10.899 -1.831 -1.465 1.00 12.42 C ATOM 86 C LYS A 5 11.921 -0.699 -1.517 1.00 33.41 C ATOM 87 O LYS A 5 13.014 -0.863 -2.057 1.00 10.33 O ATOM 88 CB LYS A 5 9.845 -1.631 -2.556 1.00 53.40 C ATOM 89 CG LYS A 5 10.416 -1.642 -3.963 1.00 43.52 C ATOM 90 CD LYS A 5 9.958 -2.863 -4.742 1.00 21.33 C ATOM 91 CE LYS A 5 10.993 -3.288 -5.773 1.00 11.35 C ATOM 92 NZ LYS A 5 10.445 -4.289 -6.729 1.00 53.21 N ATOM 0 H LYS A 5 10.257 -1.014 0.357 1.00 62.32 H new ATOM 0 HA LYS A 5 11.418 -2.774 -1.638 1.00 12.42 H new ATOM 0 HB2 LYS A 5 9.094 -2.416 -2.472 1.00 53.40 H new ATOM 0 HB3 LYS A 5 9.335 -0.682 -2.387 1.00 53.40 H new ATOM 0 HG2 LYS A 5 10.108 -0.738 -4.488 1.00 43.52 H new ATOM 0 HG3 LYS A 5 11.505 -1.628 -3.915 1.00 43.52 H new ATOM 0 HD2 LYS A 5 9.770 -3.686 -4.053 1.00 21.33 H new ATOM 0 HD3 LYS A 5 9.014 -2.644 -5.241 1.00 21.33 H new ATOM 0 HE2 LYS A 5 11.339 -2.413 -6.323 1.00 11.35 H new ATOM 0 HE3 LYS A 5 11.861 -3.708 -5.265 1.00 11.35 H new ATOM 0 HZ1 LYS A 5 11.181 -4.553 -7.415 1.00 53.21 H new ATOM 0 HZ2 LYS A 5 10.138 -5.135 -6.208 1.00 53.21 H new ATOM 0 HZ3 LYS A 5 9.633 -3.879 -7.233 1.00 53.21 H new ATOM 106 N ASN A 6 11.557 0.447 -0.951 1.00 62.00 N ATOM 107 CA ASN A 6 12.443 1.605 -0.933 1.00 4.14 C ATOM 108 C ASN A 6 13.742 1.285 -0.198 1.00 33.11 C ATOM 109 O ASN A 6 14.781 1.888 -0.461 1.00 62.33 O ATOM 110 CB ASN A 6 11.748 2.795 -0.268 1.00 22.11 C ATOM 111 CG ASN A 6 12.701 3.943 0.004 1.00 53.35 C ATOM 112 OD1 ASN A 6 13.387 3.967 1.025 1.00 12.14 O ATOM 113 ND2 ASN A 6 12.746 4.903 -0.913 1.00 45.12 N ATOM 0 H ASN A 6 10.655 0.598 -0.499 1.00 62.00 H new ATOM 0 HA ASN A 6 12.684 1.863 -1.964 1.00 4.14 H new ATOM 0 HB2 ASN A 6 10.938 3.143 -0.908 1.00 22.11 H new ATOM 0 HB3 ASN A 6 11.297 2.471 0.670 1.00 22.11 H new ATOM 0 HD21 ASN A 6 13.368 5.702 -0.785 1.00 45.12 H new ATOM 0 HD22 ASN A 6 12.159 4.842 -1.745 1.00 45.12 H new ATOM 120 N GLY A 7 13.673 0.331 0.725 1.00 21.45 N ATOM 121 CA GLY A 7 14.849 -0.054 1.484 1.00 41.22 C ATOM 122 C GLY A 7 14.866 0.551 2.874 1.00 42.24 C ATOM 123 O GLY A 7 15.370 1.657 3.070 1.00 43.42 O ATOM 0 H GLY A 7 12.824 -0.182 0.961 1.00 21.45 H new ATOM 0 HA2 GLY A 7 14.887 -1.140 1.564 1.00 41.22 H new ATOM 0 HA3 GLY A 7 15.744 0.257 0.945 1.00 41.22 H new ATOM 127 N ILE A 8 14.313 -0.174 3.840 1.00 71.13 N ATOM 128 CA ILE A 8 14.266 0.299 5.218 1.00 63.43 C ATOM 129 C ILE A 8 15.650 0.716 5.703 1.00 44.23 C ATOM 130 O ILE A 8 15.814 1.773 6.310 1.00 10.34 O ATOM 131 CB ILE A 8 13.707 -0.780 6.164 1.00 12.12 C ATOM 132 CG1 ILE A 8 12.309 -1.209 5.714 1.00 12.22 C ATOM 133 CG2 ILE A 8 13.674 -0.264 7.595 1.00 54.52 C ATOM 134 CD1 ILE A 8 12.269 -2.591 5.101 1.00 31.11 C ATOM 0 H ILE A 8 13.891 -1.091 3.694 1.00 71.13 H new ATOM 0 HA ILE A 8 13.602 1.164 5.233 1.00 63.43 H new ATOM 0 HB ILE A 8 14.363 -1.650 6.127 1.00 12.12 H new ATOM 0 HG12 ILE A 8 11.636 -1.181 6.571 1.00 12.22 H new ATOM 0 HG13 ILE A 8 11.932 -0.488 4.989 1.00 12.22 H new ATOM 0 HG21 ILE A 8 13.277 -1.038 8.252 1.00 54.52 H new ATOM 0 HG22 ILE A 8 14.684 -0.003 7.911 1.00 54.52 H new ATOM 0 HG23 ILE A 8 13.038 0.619 7.649 1.00 54.52 H new ATOM 0 HD11 ILE A 8 11.247 -2.828 4.805 1.00 31.11 H new ATOM 0 HD12 ILE A 8 12.916 -2.619 4.224 1.00 31.11 H new ATOM 0 HD13 ILE A 8 12.615 -3.323 5.831 1.00 31.11 H new ATOM 146 N GLY A 9 16.646 -0.122 5.428 1.00 53.41 N ATOM 147 CA GLY A 9 18.004 0.179 5.842 1.00 71.31 C ATOM 148 C GLY A 9 19.037 -0.340 4.861 1.00 11.23 C ATOM 149 O GLY A 9 20.180 -0.603 5.235 1.00 62.33 O ATOM 0 H GLY A 9 16.536 -1.003 4.926 1.00 53.41 H new ATOM 0 HA2 GLY A 9 18.118 1.258 5.948 1.00 71.31 H new ATOM 0 HA3 GLY A 9 18.187 -0.259 6.823 1.00 71.31 H new ATOM 153 N TYR A 10 18.635 -0.488 3.604 1.00 35.51 N ATOM 154 CA TYR A 10 19.533 -0.983 2.568 1.00 73.25 C ATOM 155 C TYR A 10 20.499 0.108 2.118 1.00 43.21 C ATOM 156 O TYR A 10 21.715 -0.030 2.252 1.00 12.33 O ATOM 157 CB TYR A 10 18.731 -1.495 1.370 1.00 55.42 C ATOM 158 CG TYR A 10 18.152 -2.877 1.574 1.00 43.41 C ATOM 159 CD1 TYR A 10 17.264 -3.134 2.611 1.00 51.54 C ATOM 160 CD2 TYR A 10 18.494 -3.926 0.729 1.00 51.51 C ATOM 161 CE1 TYR A 10 16.734 -4.395 2.801 1.00 11.11 C ATOM 162 CE2 TYR A 10 17.968 -5.190 0.911 1.00 54.21 C ATOM 163 CZ TYR A 10 17.089 -5.420 1.949 1.00 55.43 C ATOM 164 OH TYR A 10 16.562 -6.677 2.134 1.00 34.22 O ATOM 0 H TYR A 10 17.693 -0.272 3.278 1.00 35.51 H new ATOM 0 HA TYR A 10 20.112 -1.806 2.988 1.00 73.25 H new ATOM 0 HB2 TYR A 10 17.920 -0.798 1.162 1.00 55.42 H new ATOM 0 HB3 TYR A 10 19.375 -1.506 0.491 1.00 55.42 H new ATOM 0 HD1 TYR A 10 16.983 -2.334 3.280 1.00 51.54 H new ATOM 0 HD2 TYR A 10 19.183 -3.750 -0.084 1.00 51.51 H new ATOM 0 HE1 TYR A 10 16.045 -4.578 3.612 1.00 11.11 H new ATOM 0 HE2 TYR A 10 18.243 -5.994 0.244 1.00 54.21 H new ATOM 0 HH TYR A 10 16.913 -7.283 1.448 1.00 34.22 H new ATOM 174 N ALA A 11 19.949 1.194 1.584 1.00 71.41 N ATOM 175 CA ALA A 11 20.761 2.311 1.117 1.00 75.44 C ATOM 176 C ALA A 11 21.526 2.953 2.268 1.00 21.45 C ATOM 177 O ALA A 11 22.721 3.227 2.155 1.00 22.22 O ATOM 178 CB ALA A 11 19.886 3.343 0.421 1.00 43.33 C ATOM 0 H ALA A 11 18.944 1.324 1.464 1.00 71.41 H new ATOM 0 HA ALA A 11 21.489 1.926 0.403 1.00 75.44 H new ATOM 0 HB1 ALA A 11 20.505 4.172 0.077 1.00 43.33 H new ATOM 0 HB2 ALA A 11 19.389 2.882 -0.433 1.00 43.33 H new ATOM 0 HB3 ALA A 11 19.137 3.715 1.120 1.00 43.33 H new ATOM 184 N ILE A 12 20.830 3.190 3.375 1.00 5.43 N ATOM 185 CA ILE A 12 21.446 3.800 4.548 1.00 51.04 C ATOM 186 C ILE A 12 22.583 2.937 5.083 1.00 63.21 C ATOM 187 O ILE A 12 23.679 3.430 5.348 1.00 33.34 O ATOM 188 CB ILE A 12 20.416 4.027 5.670 1.00 22.33 C ATOM 189 CG1 ILE A 12 19.160 4.699 5.112 1.00 4.31 C ATOM 190 CG2 ILE A 12 21.023 4.867 6.784 1.00 62.11 C ATOM 191 CD1 ILE A 12 17.942 3.803 5.118 1.00 53.20 C ATOM 0 H ILE A 12 19.840 2.969 3.485 1.00 5.43 H new ATOM 0 HA ILE A 12 21.844 4.764 4.231 1.00 51.04 H new ATOM 0 HB ILE A 12 20.133 3.059 6.084 1.00 22.33 H new ATOM 0 HG12 ILE A 12 18.946 5.593 5.697 1.00 4.31 H new ATOM 0 HG13 ILE A 12 19.356 5.026 4.091 1.00 4.31 H new ATOM 0 HG21 ILE A 12 20.283 5.019 7.570 1.00 62.11 H new ATOM 0 HG22 ILE A 12 21.890 4.352 7.197 1.00 62.11 H new ATOM 0 HG23 ILE A 12 21.331 5.833 6.384 1.00 62.11 H new ATOM 0 HD11 ILE A 12 17.089 4.345 4.709 1.00 53.20 H new ATOM 0 HD12 ILE A 12 18.137 2.920 4.509 1.00 53.20 H new ATOM 0 HD13 ILE A 12 17.721 3.497 6.140 1.00 53.20 H new ATOM 203 N GLY A 13 22.315 1.644 5.238 1.00 64.44 N ATOM 204 CA GLY A 13 23.327 0.731 5.739 1.00 54.32 C ATOM 205 C GLY A 13 24.474 0.546 4.766 1.00 50.23 C ATOM 206 O GLY A 13 25.605 0.281 5.172 1.00 24.14 O ATOM 0 H GLY A 13 21.416 1.212 5.026 1.00 64.44 H new ATOM 0 HA2 GLY A 13 23.715 1.107 6.686 1.00 54.32 H new ATOM 0 HA3 GLY A 13 22.869 -0.237 5.944 1.00 54.32 H new ATOM 210 N TYR A 14 24.183 0.684 3.477 1.00 13.41 N ATOM 211 CA TYR A 14 25.198 0.526 2.443 1.00 41.52 C ATOM 212 C TYR A 14 26.210 1.667 2.494 1.00 54.53 C ATOM 213 O TYR A 14 27.418 1.439 2.544 1.00 72.05 O ATOM 214 CB TYR A 14 24.544 0.471 1.061 1.00 24.00 C ATOM 215 CG TYR A 14 25.472 -0.019 -0.028 1.00 54.43 C ATOM 216 CD1 TYR A 14 25.658 -1.377 -0.251 1.00 23.24 C ATOM 217 CD2 TYR A 14 26.160 0.878 -0.836 1.00 43.11 C ATOM 218 CE1 TYR A 14 26.505 -1.829 -1.244 1.00 41.33 C ATOM 219 CE2 TYR A 14 27.008 0.436 -1.833 1.00 61.42 C ATOM 220 CZ TYR A 14 27.178 -0.919 -2.033 1.00 15.40 C ATOM 221 OH TYR A 14 28.021 -1.364 -3.025 1.00 32.42 O ATOM 0 H TYR A 14 23.252 0.905 3.124 1.00 13.41 H new ATOM 0 HA TYR A 14 25.724 -0.411 2.626 1.00 41.52 H new ATOM 0 HB2 TYR A 14 23.673 -0.183 1.106 1.00 24.00 H new ATOM 0 HB3 TYR A 14 24.183 1.466 0.799 1.00 24.00 H new ATOM 0 HD1 TYR A 14 25.131 -2.092 0.363 1.00 23.24 H new ATOM 0 HD2 TYR A 14 26.030 1.939 -0.682 1.00 43.11 H new ATOM 0 HE1 TYR A 14 26.640 -2.889 -1.402 1.00 41.33 H new ATOM 0 HE2 TYR A 14 27.535 1.147 -2.452 1.00 61.42 H new ATOM 0 HH TYR A 14 28.415 -0.596 -3.488 1.00 32.42 H new ATOM 231 N ALA A 15 25.706 2.897 2.481 1.00 13.23 N ATOM 232 CA ALA A 15 26.563 4.075 2.529 1.00 64.33 C ATOM 233 C ALA A 15 27.380 4.108 3.816 1.00 35.15 C ATOM 234 O ALA A 15 28.589 4.335 3.791 1.00 43.01 O ATOM 235 CB ALA A 15 25.730 5.341 2.397 1.00 34.42 C ATOM 0 H ALA A 15 24.708 3.103 2.438 1.00 13.23 H new ATOM 0 HA ALA A 15 27.257 4.022 1.690 1.00 64.33 H new ATOM 0 HB1 ALA A 15 26.384 6.212 2.435 1.00 34.42 H new ATOM 0 HB2 ALA A 15 25.197 5.328 1.446 1.00 34.42 H new ATOM 0 HB3 ALA A 15 25.012 5.391 3.215 1.00 34.42 H new ATOM 241 N PHE A 16 26.710 3.881 4.942 1.00 61.12 N ATOM 242 CA PHE A 16 27.373 3.887 6.240 1.00 25.44 C ATOM 243 C PHE A 16 28.577 2.949 6.240 1.00 22.24 C ATOM 244 O PHE A 16 29.681 3.337 6.621 1.00 14.21 O ATOM 245 CB PHE A 16 26.392 3.475 7.340 1.00 42.21 C ATOM 246 CG PHE A 16 25.807 4.639 8.088 1.00 42.24 C ATOM 247 CD1 PHE A 16 26.630 5.573 8.696 1.00 23.12 C ATOM 248 CD2 PHE A 16 24.434 4.799 8.182 1.00 2.31 C ATOM 249 CE1 PHE A 16 26.095 6.645 9.385 1.00 43.43 C ATOM 250 CE2 PHE A 16 23.893 5.870 8.869 1.00 65.12 C ATOM 251 CZ PHE A 16 24.725 6.793 9.472 1.00 50.41 C ATOM 0 H PHE A 16 25.709 3.691 4.981 1.00 61.12 H new ATOM 0 HA PHE A 16 27.723 4.900 6.436 1.00 25.44 H new ATOM 0 HB2 PHE A 16 25.583 2.895 6.896 1.00 42.21 H new ATOM 0 HB3 PHE A 16 26.904 2.820 8.045 1.00 42.21 H new ATOM 0 HD1 PHE A 16 27.702 5.462 8.631 1.00 23.12 H new ATOM 0 HD2 PHE A 16 23.779 4.079 7.714 1.00 2.31 H new ATOM 0 HE1 PHE A 16 26.748 7.366 9.855 1.00 43.43 H new ATOM 0 HE2 PHE A 16 22.821 5.985 8.934 1.00 65.12 H new ATOM 0 HZ PHE A 16 24.305 7.629 10.011 1.00 50.41 H new ATOM 261 N GLY A 17 28.355 1.710 5.810 1.00 0.34 N ATOM 262 CA GLY A 17 29.429 0.735 5.769 1.00 3.53 C ATOM 263 C GLY A 17 30.623 1.221 4.971 1.00 52.30 C ATOM 264 O GLY A 17 31.766 0.904 5.296 1.00 4.14 O ATOM 0 H GLY A 17 27.450 1.365 5.489 1.00 0.34 H new ATOM 0 HA2 GLY A 17 29.745 0.504 6.786 1.00 3.53 H new ATOM 0 HA3 GLY A 17 29.057 -0.192 5.333 1.00 3.53 H new ATOM 268 N ALA A 18 30.357 1.992 3.922 1.00 53.15 N ATOM 269 CA ALA A 18 31.418 2.523 3.075 1.00 72.43 C ATOM 270 C ALA A 18 32.146 3.673 3.762 1.00 34.23 C ATOM 271 O ALA A 18 33.373 3.759 3.719 1.00 71.51 O ATOM 272 CB ALA A 18 30.849 2.979 1.739 1.00 30.42 C ATOM 0 H ALA A 18 29.415 2.263 3.638 1.00 53.15 H new ATOM 0 HA ALA A 18 32.140 1.726 2.897 1.00 72.43 H new ATOM 0 HB1 ALA A 18 31.653 3.373 1.117 1.00 30.42 H new ATOM 0 HB2 ALA A 18 30.381 2.133 1.235 1.00 30.42 H new ATOM 0 HB3 ALA A 18 30.105 3.758 1.907 1.00 30.42 H new ATOM 278 N VAL A 19 31.381 4.556 4.396 1.00 11.23 N ATOM 279 CA VAL A 19 31.953 5.702 5.094 1.00 63.44 C ATOM 280 C VAL A 19 33.020 5.261 6.089 1.00 4.55 C ATOM 281 O VAL A 19 33.985 5.984 6.340 1.00 73.33 O ATOM 282 CB VAL A 19 30.870 6.503 5.839 1.00 0.24 C ATOM 283 CG1 VAL A 19 31.501 7.614 6.666 1.00 61.44 C ATOM 284 CG2 VAL A 19 29.856 7.069 4.857 1.00 14.12 C ATOM 0 H VAL A 19 30.364 4.500 4.441 1.00 11.23 H new ATOM 0 HA VAL A 19 32.408 6.340 4.337 1.00 63.44 H new ATOM 0 HB VAL A 19 30.347 5.829 6.518 1.00 0.24 H new ATOM 0 HG11 VAL A 19 30.720 8.169 7.185 1.00 61.44 H new ATOM 0 HG12 VAL A 19 32.185 7.181 7.396 1.00 61.44 H new ATOM 0 HG13 VAL A 19 32.051 8.289 6.010 1.00 61.44 H new ATOM 0 HG21 VAL A 19 29.098 7.632 5.401 1.00 14.12 H new ATOM 0 HG22 VAL A 19 30.362 7.729 4.152 1.00 14.12 H new ATOM 0 HG23 VAL A 19 29.381 6.252 4.313 1.00 14.12 H new ATOM 294 N GLU A 20 32.840 4.072 6.654 1.00 24.42 N ATOM 295 CA GLU A 20 33.789 3.536 7.624 1.00 73.53 C ATOM 296 C GLU A 20 35.051 3.033 6.929 1.00 2.12 C ATOM 297 O GLU A 20 36.167 3.315 7.367 1.00 71.32 O ATOM 298 CB GLU A 20 33.147 2.400 8.424 1.00 61.13 C ATOM 299 CG GLU A 20 31.677 2.628 8.732 1.00 72.40 C ATOM 300 CD GLU A 20 31.289 2.141 10.115 1.00 54.22 C ATOM 301 OE1 GLU A 20 31.816 1.093 10.544 1.00 14.40 O ATOM 302 OE2 GLU A 20 30.458 2.807 10.767 1.00 3.42 O ATOM 0 H GLU A 20 32.047 3.461 6.458 1.00 24.42 H new ATOM 0 HA GLU A 20 34.066 4.340 8.306 1.00 73.53 H new ATOM 0 HB2 GLU A 20 33.253 1.469 7.866 1.00 61.13 H new ATOM 0 HB3 GLU A 20 33.690 2.274 9.360 1.00 61.13 H new ATOM 0 HG2 GLU A 20 31.453 3.691 8.649 1.00 72.40 H new ATOM 0 HG3 GLU A 20 31.069 2.115 7.986 1.00 72.40 H new ATOM 309 N ARG A 21 34.866 2.287 5.845 1.00 41.41 N ATOM 310 CA ARG A 21 35.989 1.744 5.091 1.00 61.24 C ATOM 311 C ARG A 21 36.909 2.860 4.605 1.00 1.21 C ATOM 312 O ARG A 21 38.118 2.671 4.479 1.00 25.44 O ATOM 313 CB ARG A 21 35.484 0.930 3.898 1.00 73.01 C ATOM 314 CG ARG A 21 35.482 -0.570 4.141 1.00 32.43 C ATOM 315 CD ARG A 21 36.832 -1.189 3.816 1.00 23.14 C ATOM 316 NE ARG A 21 36.746 -2.638 3.656 1.00 21.21 N ATOM 317 CZ ARG A 21 37.770 -3.399 3.286 1.00 4.20 C ATOM 318 NH1 ARG A 21 38.952 -2.851 3.040 1.00 64.01 N ATOM 319 NH2 ARG A 21 37.613 -4.711 3.162 1.00 4.41 N ATOM 0 H ARG A 21 33.949 2.045 5.469 1.00 41.41 H new ATOM 0 HA ARG A 21 36.557 1.091 5.754 1.00 61.24 H new ATOM 0 HB2 ARG A 21 34.472 1.251 3.652 1.00 73.01 H new ATOM 0 HB3 ARG A 21 36.107 1.148 3.030 1.00 73.01 H new ATOM 0 HG2 ARG A 21 35.230 -0.771 5.182 1.00 32.43 H new ATOM 0 HG3 ARG A 21 34.710 -1.038 3.530 1.00 32.43 H new ATOM 0 HD2 ARG A 21 37.223 -0.746 2.900 1.00 23.14 H new ATOM 0 HD3 ARG A 21 37.539 -0.954 4.611 1.00 23.14 H new ATOM 0 HE ARG A 21 35.850 -3.091 3.838 1.00 21.21 H new ATOM 0 HH11 ARG A 21 39.076 -1.843 3.135 1.00 64.01 H new ATOM 0 HH12 ARG A 21 39.737 -3.437 2.756 1.00 64.01 H new ATOM 0 HH21 ARG A 21 36.705 -5.136 3.351 1.00 4.41 H new ATOM 0 HH22 ARG A 21 38.400 -5.294 2.878 1.00 4.41 H new ATOM 333 N ALA A 22 36.327 4.024 4.333 1.00 31.53 N ATOM 334 CA ALA A 22 37.094 5.170 3.863 1.00 1.32 C ATOM 335 C ALA A 22 38.117 5.611 4.905 1.00 14.11 C ATOM 336 O ALA A 22 39.276 5.869 4.582 1.00 61.45 O ATOM 337 CB ALA A 22 36.162 6.322 3.515 1.00 24.31 C ATOM 0 H ALA A 22 35.327 4.197 4.430 1.00 31.53 H new ATOM 0 HA ALA A 22 37.635 4.870 2.965 1.00 1.32 H new ATOM 0 HB1 ALA A 22 36.749 7.172 3.165 1.00 24.31 H new ATOM 0 HB2 ALA A 22 35.474 6.009 2.730 1.00 24.31 H new ATOM 0 HB3 ALA A 22 35.596 6.612 4.400 1.00 24.31 H new ATOM 343 N VAL A 23 37.679 5.697 6.157 1.00 23.15 N ATOM 344 CA VAL A 23 38.557 6.106 7.247 1.00 11.53 C ATOM 345 C VAL A 23 39.406 4.939 7.737 1.00 4.11 C ATOM 346 O VAL A 23 40.500 5.133 8.271 1.00 55.33 O ATOM 347 CB VAL A 23 37.753 6.675 8.432 1.00 61.31 C ATOM 348 CG1 VAL A 23 38.647 7.517 9.329 1.00 21.01 C ATOM 349 CG2 VAL A 23 36.569 7.488 7.931 1.00 61.33 C ATOM 0 H VAL A 23 36.722 5.489 6.442 1.00 23.15 H new ATOM 0 HA VAL A 23 39.209 6.885 6.852 1.00 11.53 H new ATOM 0 HB VAL A 23 37.369 5.842 9.021 1.00 61.31 H new ATOM 0 HG11 VAL A 23 38.062 7.910 10.160 1.00 21.01 H new ATOM 0 HG12 VAL A 23 39.458 6.900 9.716 1.00 21.01 H new ATOM 0 HG13 VAL A 23 39.063 8.345 8.754 1.00 21.01 H new ATOM 0 HG21 VAL A 23 36.012 7.882 8.781 1.00 61.33 H new ATOM 0 HG22 VAL A 23 36.928 8.314 7.318 1.00 61.33 H new ATOM 0 HG23 VAL A 23 35.916 6.851 7.334 1.00 61.33 H new ATOM 359 N LEU A 24 38.898 3.726 7.552 1.00 13.01 N ATOM 360 CA LEU A 24 39.610 2.525 7.975 1.00 40.14 C ATOM 361 C LEU A 24 40.960 2.418 7.273 1.00 61.51 C ATOM 362 O LEU A 24 41.894 1.807 7.791 1.00 33.33 O ATOM 363 CB LEU A 24 38.770 1.281 7.682 1.00 31.42 C ATOM 364 CG LEU A 24 38.767 0.203 8.767 1.00 61.32 C ATOM 365 CD1 LEU A 24 37.353 -0.049 9.266 1.00 53.32 C ATOM 366 CD2 LEU A 24 39.386 -1.084 8.241 1.00 32.41 C ATOM 0 H LEU A 24 37.995 3.548 7.112 1.00 13.01 H new ATOM 0 HA LEU A 24 39.784 2.594 9.049 1.00 40.14 H new ATOM 0 HB2 LEU A 24 37.741 1.595 7.507 1.00 31.42 H new ATOM 0 HB3 LEU A 24 39.129 0.834 6.755 1.00 31.42 H new ATOM 0 HG LEU A 24 39.368 0.556 9.605 1.00 61.32 H new ATOM 0 HD11 LEU A 24 37.371 -0.819 10.037 1.00 53.32 H new ATOM 0 HD12 LEU A 24 36.944 0.872 9.682 1.00 53.32 H new ATOM 0 HD13 LEU A 24 36.728 -0.381 8.437 1.00 53.32 H new ATOM 0 HD21 LEU A 24 39.376 -1.840 9.026 1.00 32.41 H new ATOM 0 HD22 LEU A 24 38.812 -1.441 7.386 1.00 32.41 H new ATOM 0 HD23 LEU A 24 40.414 -0.894 7.934 1.00 32.41 H new ATOM 378 N GLY A 25 41.056 3.018 6.090 1.00 24.23 N ATOM 379 CA GLY A 25 42.297 2.979 5.338 1.00 54.52 C ATOM 380 C GLY A 25 43.361 3.883 5.928 1.00 21.11 C ATOM 381 O GLY A 25 44.487 3.451 6.172 1.00 71.35 O ATOM 0 H GLY A 25 40.297 3.530 5.639 1.00 24.23 H new ATOM 0 HA2 GLY A 25 42.669 1.955 5.310 1.00 54.52 H new ATOM 0 HA3 GLY A 25 42.103 3.276 4.307 1.00 54.52 H new ATOM 385 N GLY A 26 43.005 5.143 6.158 1.00 51.34 N ATOM 386 CA GLY A 26 43.950 6.091 6.719 1.00 30.32 C ATOM 387 C GLY A 26 43.691 6.367 8.187 1.00 53.31 C ATOM 388 O GLY A 26 43.731 7.517 8.625 1.00 21.24 O ATOM 0 H GLY A 26 42.079 5.524 5.966 1.00 51.34 H new ATOM 0 HA2 GLY A 26 44.962 5.705 6.598 1.00 30.32 H new ATOM 0 HA3 GLY A 26 43.896 7.026 6.162 1.00 30.32 H new ATOM 392 N SER A 27 43.422 5.311 8.948 1.00 11.41 N ATOM 393 CA SER A 27 43.149 5.447 10.374 1.00 22.42 C ATOM 394 C SER A 27 42.977 4.078 11.027 1.00 42.25 C ATOM 395 O SER A 27 42.287 3.208 10.496 1.00 71.21 O ATOM 396 CB SER A 27 41.894 6.292 10.597 1.00 74.10 C ATOM 397 OG SER A 27 42.071 7.195 11.674 1.00 4.13 O ATOM 0 H SER A 27 43.387 4.352 8.601 1.00 11.41 H new ATOM 0 HA SER A 27 44.001 5.947 10.836 1.00 22.42 H new ATOM 0 HB2 SER A 27 41.659 6.847 9.688 1.00 74.10 H new ATOM 0 HB3 SER A 27 41.045 5.640 10.801 1.00 74.10 H new ATOM 0 HG SER A 27 41.255 7.724 11.795 1.00 4.13 H new ATOM 403 N ARG A 28 43.610 3.896 12.181 1.00 43.32 N ATOM 404 CA ARG A 28 43.529 2.634 12.906 1.00 41.10 C ATOM 405 C ARG A 28 43.707 2.856 14.405 1.00 5.01 C ATOM 406 O ARG A 28 44.169 1.969 15.123 1.00 3.14 O ATOM 407 CB ARG A 28 44.590 1.658 12.394 1.00 3.32 C ATOM 408 CG ARG A 28 44.210 0.973 11.092 1.00 32.53 C ATOM 409 CD ARG A 28 45.297 0.015 10.628 1.00 13.53 C ATOM 410 NE ARG A 28 45.570 -1.024 11.618 1.00 53.35 N ATOM 411 CZ ARG A 28 46.565 -1.897 11.510 1.00 33.22 C ATOM 412 NH1 ARG A 28 47.377 -1.857 10.463 1.00 11.41 N ATOM 413 NH2 ARG A 28 46.749 -2.814 12.452 1.00 40.30 N ATOM 0 H ARG A 28 44.185 4.607 12.634 1.00 43.32 H new ATOM 0 HA ARG A 28 42.541 2.208 12.734 1.00 41.10 H new ATOM 0 HB2 ARG A 28 45.527 2.196 12.252 1.00 3.32 H new ATOM 0 HB3 ARG A 28 44.770 0.899 13.155 1.00 3.32 H new ATOM 0 HG2 ARG A 28 43.276 0.428 11.226 1.00 32.53 H new ATOM 0 HG3 ARG A 28 44.033 1.724 10.322 1.00 32.53 H new ATOM 0 HD2 ARG A 28 44.995 -0.449 9.689 1.00 13.53 H new ATOM 0 HD3 ARG A 28 46.211 0.574 10.427 1.00 13.53 H new ATOM 0 HE ARG A 28 44.964 -1.082 12.436 1.00 53.35 H new ATOM 0 HH11 ARG A 28 47.239 -1.154 9.737 1.00 11.41 H new ATOM 0 HH12 ARG A 28 48.140 -2.529 10.383 1.00 11.41 H new ATOM 0 HH21 ARG A 28 46.126 -2.848 13.259 1.00 40.30 H new ATOM 0 HH22 ARG A 28 47.513 -3.484 12.369 1.00 40.30 H new ATOM 427 N ASP A 29 43.339 4.045 14.870 1.00 61.32 N ATOM 428 CA ASP A 29 43.458 4.383 16.283 1.00 13.43 C ATOM 429 C ASP A 29 42.750 3.348 17.151 1.00 21.44 C ATOM 430 O ASP A 29 41.523 3.337 17.247 1.00 14.31 O ATOM 431 CB ASP A 29 42.875 5.772 16.547 1.00 13.54 C ATOM 432 CG ASP A 29 43.845 6.884 16.198 1.00 22.44 C ATOM 433 OD1 ASP A 29 44.943 6.575 15.689 1.00 22.34 O ATOM 434 OD2 ASP A 29 43.507 8.062 16.433 1.00 15.25 O ATOM 0 H ASP A 29 42.956 4.791 14.289 1.00 61.32 H new ATOM 0 HA ASP A 29 44.517 4.386 16.543 1.00 13.43 H new ATOM 0 HB2 ASP A 29 41.961 5.896 15.966 1.00 13.54 H new ATOM 0 HB3 ASP A 29 42.598 5.853 17.598 1.00 13.54 H new ATOM 439 N TYR A 30 43.532 2.478 17.781 1.00 32.21 N ATOM 440 CA TYR A 30 42.980 1.435 18.639 1.00 41.54 C ATOM 441 C TYR A 30 42.150 2.041 19.766 1.00 30.35 C ATOM 442 O TYR A 30 40.986 1.690 19.952 1.00 14.01 O ATOM 443 CB TYR A 30 44.104 0.577 19.221 1.00 1.35 C ATOM 444 CG TYR A 30 44.686 -0.410 18.235 1.00 43.41 C ATOM 445 CD1 TYR A 30 45.479 0.021 17.178 1.00 75.35 C ATOM 446 CD2 TYR A 30 44.443 -1.772 18.359 1.00 4.12 C ATOM 447 CE1 TYR A 30 46.012 -0.877 16.273 1.00 21.12 C ATOM 448 CE2 TYR A 30 44.974 -2.677 17.461 1.00 50.14 C ATOM 449 CZ TYR A 30 45.757 -2.225 16.419 1.00 4.22 C ATOM 450 OH TYR A 30 46.287 -3.123 15.521 1.00 35.11 O ATOM 0 H TYR A 30 44.550 2.474 17.714 1.00 32.21 H new ATOM 0 HA TYR A 30 42.330 0.805 18.032 1.00 41.54 H new ATOM 0 HB2 TYR A 30 44.899 1.230 19.580 1.00 1.35 H new ATOM 0 HB3 TYR A 30 43.724 0.033 20.085 1.00 1.35 H new ATOM 0 HD1 TYR A 30 45.682 1.075 17.062 1.00 75.35 H new ATOM 0 HD2 TYR A 30 43.828 -2.129 19.172 1.00 4.12 H new ATOM 0 HE1 TYR A 30 46.625 -0.526 15.456 1.00 21.12 H new ATOM 0 HE2 TYR A 30 44.777 -3.733 17.574 1.00 50.14 H new ATOM 0 HH TYR A 30 46.013 -4.031 15.766 1.00 35.11 H new ATOM 460 N ASN A 31 42.759 2.953 20.517 1.00 42.02 N ATOM 461 CA ASN A 31 42.078 3.608 21.627 1.00 14.51 C ATOM 462 C ASN A 31 40.867 4.395 21.134 1.00 33.31 C ATOM 463 O ASN A 31 40.976 5.570 20.784 1.00 13.24 O ATOM 464 CB ASN A 31 43.040 4.542 22.364 1.00 22.12 C ATOM 465 CG ASN A 31 42.504 4.977 23.714 1.00 34.12 C ATOM 466 OD1 ASN A 31 41.603 4.347 24.269 1.00 25.43 O ATOM 467 ND2 ASN A 31 43.056 6.060 24.249 1.00 74.10 N ATOM 0 H ASN A 31 43.723 3.255 20.377 1.00 42.02 H new ATOM 0 HA ASN A 31 41.733 2.836 22.315 1.00 14.51 H new ATOM 0 HB2 ASN A 31 43.997 4.038 22.501 1.00 22.12 H new ATOM 0 HB3 ASN A 31 43.228 5.423 21.750 1.00 22.12 H new ATOM 0 HD21 ASN A 31 42.736 6.401 25.155 1.00 74.10 H new ATOM 0 HD22 ASN A 31 43.800 6.551 23.753 1.00 74.10 H new ATOM 474 N LYS A 32 39.712 3.738 21.109 1.00 31.04 N ATOM 475 CA LYS A 32 38.479 4.374 20.662 1.00 53.24 C ATOM 476 C LYS A 32 38.612 4.867 19.224 1.00 34.31 C ATOM 477 O LYS A 32 37.670 4.772 18.436 1.00 44.22 O ATOM 478 CB LYS A 32 38.121 5.544 21.582 1.00 73.44 C ATOM 479 CG LYS A 32 36.758 6.149 21.293 1.00 12.04 C ATOM 480 CD LYS A 32 36.879 7.463 20.540 1.00 63.22 C ATOM 481 CE LYS A 32 35.778 8.435 20.934 1.00 4.41 C ATOM 482 NZ LYS A 32 36.310 9.589 21.712 1.00 73.03 N ATOM 0 H LYS A 32 39.605 2.764 21.393 1.00 31.04 H new ATOM 0 HA LYS A 32 37.682 3.632 20.702 1.00 53.24 H new ATOM 0 HB2 LYS A 32 38.146 5.203 22.617 1.00 73.44 H new ATOM 0 HB3 LYS A 32 38.881 6.319 21.484 1.00 73.44 H new ATOM 0 HG2 LYS A 32 36.164 5.447 20.708 1.00 12.04 H new ATOM 0 HG3 LYS A 32 36.226 6.313 22.230 1.00 12.04 H new ATOM 0 HD2 LYS A 32 37.851 7.912 20.743 1.00 63.22 H new ATOM 0 HD3 LYS A 32 36.833 7.274 19.467 1.00 63.22 H new ATOM 0 HE2 LYS A 32 35.278 8.801 20.037 1.00 4.41 H new ATOM 0 HE3 LYS A 32 35.027 7.913 21.527 1.00 4.41 H new ATOM 0 HZ1 LYS A 32 35.529 10.229 21.962 1.00 73.03 H new ATOM 0 HZ2 LYS A 32 36.765 9.242 22.581 1.00 73.03 H new ATOM 0 HZ3 LYS A 32 37.008 10.103 21.137 1.00 73.03 H new TER 496 LYS A 32