USER MOD reduce.3.24.130724 H: found=0, std=0, add=59, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 57 hydrogens (11 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 NoAdj-H: A 4 DLE H2 : A 4 DLE N : A 3 VAL C :(H bumps) USER MOD Single : A 1 GLY N :NH3+ -127:sc= 0.102 (180deg=0) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.330 0.000 0.000 1.00 13.00 N ATOM 2 CA GLY A 1 2.071 0.001 -1.247 1.00 45.03 C ATOM 3 C GLY A 1 3.540 0.320 -1.048 1.00 70.23 C ATOM 4 O GLY A 1 3.973 0.619 0.065 1.00 13.30 O ATOM 0 H1 GLY A 1 0.812 -0.897 0.095 1.00 13.00 H new ATOM 0 H2 GLY A 1 1.991 0.105 0.796 1.00 13.00 H new ATOM 0 H3 GLY A 1 0.655 0.791 0.003 1.00 13.00 H new ATOM 0 HA2 GLY A 1 1.975 -0.975 -1.724 1.00 45.03 H new ATOM 0 HA3 GLY A 1 1.632 0.732 -1.926 1.00 45.03 H new ATOM 8 N CYS A 2 4.310 0.254 -2.129 1.00 51.13 N ATOM 9 CA CYS A 2 5.739 0.536 -2.069 1.00 70.32 C ATOM 10 C CYS A 2 6.095 1.732 -2.947 1.00 40.02 C ATOM 11 O CYS A 2 6.561 1.571 -4.075 1.00 44.31 O ATOM 12 CB CYS A 2 6.541 -0.691 -2.510 1.00 13.43 C ATOM 13 SG CYS A 2 6.963 -1.830 -1.152 1.00 52.23 S ATOM 0 H CYS A 2 3.968 0.007 -3.058 1.00 51.13 H new ATOM 0 HA CYS A 2 5.993 0.777 -1.037 1.00 70.32 H new ATOM 0 HB2 CYS A 2 5.969 -1.235 -3.262 1.00 13.43 H new ATOM 0 HB3 CYS A 2 7.461 -0.357 -2.989 1.00 13.43 H new ATOM 18 N VAL A 3 5.872 2.932 -2.421 1.00 51.32 N ATOM 19 CA VAL A 3 6.170 4.156 -3.155 1.00 40.14 C ATOM 20 C VAL A 3 7.630 4.193 -3.593 1.00 70.30 C ATOM 21 O VAL A 3 8.516 4.166 -2.740 1.00 15.33 O ATOM 22 CB VAL A 3 5.868 5.407 -2.308 1.00 60.43 C ATOM 23 CG1 VAL A 3 4.367 5.609 -2.171 1.00 73.11 C ATOM 24 CG2 VAL A 3 6.526 5.295 -0.941 1.00 45.45 C ATOM 0 H VAL A 3 5.486 3.083 -1.489 1.00 51.32 H new ATOM 0 HA VAL A 3 5.529 4.160 -4.036 1.00 40.14 H new ATOM 0 HB VAL A 3 6.283 6.278 -2.816 1.00 60.43 H new ATOM 0 HG11 VAL A 3 4.173 6.497 -1.570 1.00 73.11 H new ATOM 0 HG12 VAL A 3 3.925 5.736 -3.159 1.00 73.11 H new ATOM 0 HG13 VAL A 3 3.926 4.739 -1.686 1.00 73.11 H new ATOM 0 HG21 VAL A 3 6.303 6.187 -0.356 1.00 45.45 H new ATOM 0 HG22 VAL A 3 6.142 4.416 -0.423 1.00 45.45 H new ATOM 0 HG23 VAL A 3 7.605 5.202 -1.063 1.00 45.45 H new HETATM 34 N DLE A 4 7.847 4.252 -4.899 1.00 4.34 N HETATM 35 CA DLE A 4 9.199 4.292 -5.431 1.00 53.22 C HETATM 36 CB DLE A 4 9.321 5.378 -6.502 1.00 73.02 C HETATM 37 CG DLE A 4 9.185 6.821 -6.013 1.00 3.33 C HETATM 38 CD1 DLE A 4 7.971 7.504 -6.647 1.00 25.45 C HETATM 39 CD2 DLE A 4 10.476 7.606 -6.256 1.00 11.10 C HETATM 40 C DLE A 4 9.590 2.897 -5.922 1.00 41.14 C HETATM 41 O DLE A 4 10.274 2.729 -6.932 1.00 72.34 O HETATM 0 HD23 DLE A 4 11.297 7.131 -5.719 1.00 11.10 H new HETATM 0 HD22 DLE A 4 10.699 7.618 -7.323 1.00 11.10 H new HETATM 0 HD21 DLE A 4 10.353 8.629 -5.899 1.00 11.10 H new HETATM 0 HD13 DLE A 4 8.083 7.512 -7.731 1.00 25.45 H new HETATM 0 HD12 DLE A 4 7.066 6.958 -6.380 1.00 25.45 H new HETATM 0 HD11 DLE A 4 7.898 8.528 -6.282 1.00 25.45 H new HETATM 0 HG DLE A 4 9.017 6.802 -4.936 1.00 3.33 H new HETATM 0 HB3 DLE A 4 10.289 5.271 -6.991 1.00 73.02 H new HETATM 0 HB2 DLE A 4 8.559 5.199 -7.261 1.00 73.02 H new HETATM 0 HA DLE A 4 9.908 4.566 -4.650 1.00 53.22 H new HETATM 0 H DLE A 4 7.141 4.898 -5.252 1.00 4.34 H new ATOM 53 N TYR A 5 9.138 1.893 -5.180 1.00 13.03 N ATOM 54 CA TYR A 5 9.427 0.504 -5.515 1.00 21.23 C ATOM 55 C TYR A 5 8.159 -0.228 -5.944 1.00 64.43 C ATOM 56 O TYR A 5 7.555 -0.979 -5.178 1.00 0.11 O ATOM 57 CB TYR A 5 10.061 -0.210 -4.319 1.00 42.54 C ATOM 58 CG TYR A 5 10.900 0.698 -3.448 1.00 63.22 C ATOM 59 CD1 TYR A 5 12.230 0.954 -3.756 1.00 45.34 C ATOM 60 CD2 TYR A 5 10.362 1.299 -2.317 1.00 42.41 C ATOM 61 CE1 TYR A 5 13.001 1.782 -2.963 1.00 32.12 C ATOM 62 CE2 TYR A 5 11.125 2.130 -1.518 1.00 73.45 C ATOM 63 CZ TYR A 5 12.443 2.367 -1.845 1.00 45.32 C ATOM 64 OH TYR A 5 13.207 3.194 -1.053 1.00 21.42 O ATOM 0 H TYR A 5 8.570 2.015 -4.342 1.00 13.03 H new ATOM 0 HA TYR A 5 10.129 0.497 -6.349 1.00 21.23 H new ATOM 0 HB2 TYR A 5 9.272 -0.655 -3.712 1.00 42.54 H new ATOM 0 HB3 TYR A 5 10.683 -1.028 -4.683 1.00 42.54 H new ATOM 0 HD1 TYR A 5 12.669 0.498 -4.631 1.00 45.34 H new ATOM 0 HD2 TYR A 5 9.330 1.114 -2.058 1.00 42.41 H new ATOM 0 HE1 TYR A 5 14.034 1.970 -3.217 1.00 32.12 H new ATOM 0 HE2 TYR A 5 10.691 2.591 -0.643 1.00 73.45 H new ATOM 0 HH TYR A 5 12.665 3.525 -0.307 1.00 21.42 H new ATOM 74 N PRO A 6 7.746 -0.006 -7.201 1.00 24.51 N ATOM 75 CA PRO A 6 6.548 -0.636 -7.763 1.00 72.11 C ATOM 76 C PRO A 6 6.729 -2.134 -7.983 1.00 71.10 C ATOM 77 O PRO A 6 5.783 -2.837 -8.340 1.00 25.11 O ATOM 78 CB PRO A 6 6.365 0.083 -9.102 1.00 75.31 C ATOM 79 CG PRO A 6 7.729 0.556 -9.468 1.00 12.22 C ATOM 80 CD PRO A 6 8.418 0.876 -8.170 1.00 31.20 C ATOM 0 HA PRO A 6 5.691 -0.549 -7.096 1.00 72.11 H new ATOM 0 HB2 PRO A 6 5.962 -0.589 -9.860 1.00 75.31 H new ATOM 0 HB3 PRO A 6 5.668 0.916 -9.012 1.00 75.31 H new ATOM 0 HG2 PRO A 6 8.273 -0.211 -10.020 1.00 12.22 H new ATOM 0 HG3 PRO A 6 7.678 1.435 -10.110 1.00 12.22 H new ATOM 0 HD2 PRO A 6 9.488 0.674 -8.222 1.00 31.20 H new ATOM 0 HD3 PRO A 6 8.305 1.927 -7.903 1.00 31.20 H new ATOM 88 N TRP A 7 7.948 -2.616 -7.768 1.00 14.44 N ATOM 89 CA TRP A 7 8.252 -4.031 -7.942 1.00 73.41 C ATOM 90 C TRP A 7 8.157 -4.776 -6.615 1.00 62.21 C ATOM 91 O TRP A 7 8.869 -5.756 -6.389 1.00 55.35 O ATOM 92 CB TRP A 7 9.649 -4.204 -8.540 1.00 20.13 C ATOM 93 CG TRP A 7 10.725 -3.538 -7.737 1.00 10.13 C ATOM 94 CD1 TRP A 7 11.327 -4.023 -6.611 1.00 15.23 C ATOM 95 CD2 TRP A 7 11.325 -2.264 -7.998 1.00 31.42 C ATOM 96 NE1 TRP A 7 12.264 -3.127 -6.156 1.00 23.41 N ATOM 97 CE2 TRP A 7 12.283 -2.041 -6.990 1.00 3.12 C ATOM 98 CE3 TRP A 7 11.147 -1.292 -8.986 1.00 25.13 C ATOM 99 CZ2 TRP A 7 13.058 -0.885 -6.943 1.00 63.22 C ATOM 100 CZ3 TRP A 7 11.917 -0.146 -8.938 1.00 2.42 C ATOM 101 CH2 TRP A 7 12.864 0.050 -7.923 1.00 35.10 C ATOM 0 H TRP A 7 8.742 -2.047 -7.473 1.00 14.44 H new ATOM 0 HA TRP A 7 7.517 -4.453 -8.627 1.00 73.41 H new ATOM 0 HB2 TRP A 7 9.872 -5.268 -8.622 1.00 20.13 H new ATOM 0 HB3 TRP A 7 9.656 -3.798 -9.552 1.00 20.13 H new ATOM 0 HD1 TRP A 7 11.100 -4.971 -6.147 1.00 15.23 H new ATOM 0 HE1 TRP A 7 12.850 -3.251 -5.331 1.00 23.41 H new ATOM 0 HE3 TRP A 7 10.421 -1.434 -9.773 1.00 25.13 H new ATOM 0 HZ2 TRP A 7 13.787 -0.732 -6.161 1.00 63.22 H new ATOM 0 HZ3 TRP A 7 11.787 0.612 -9.696 1.00 2.42 H new ATOM 0 HH2 TRP A 7 13.452 0.956 -7.914 1.00 35.10 H new ATOM 112 N CYS A 8 7.275 -4.306 -5.739 1.00 61.44 N ATOM 113 CA CYS A 8 7.088 -4.928 -4.434 1.00 15.31 C ATOM 114 C CYS A 8 6.046 -6.040 -4.506 1.00 34.43 C ATOM 115 O CYS A 8 6.378 -7.200 -4.751 1.00 21.24 O ATOM 116 CB CYS A 8 6.661 -3.880 -3.404 1.00 32.12 C ATOM 117 SG CYS A 8 8.050 -3.068 -2.550 1.00 40.43 S ATOM 0 H CYS A 8 6.679 -3.496 -5.910 1.00 61.44 H new ATOM 0 HA CYS A 8 8.039 -5.364 -4.127 1.00 15.31 H new ATOM 0 HB2 CYS A 8 6.061 -3.119 -3.903 1.00 32.12 H new ATOM 0 HB3 CYS A 8 6.020 -4.356 -2.662 1.00 32.12 H new TER 122 CYS A 8