USER MOD reduce.3.24.130724 H: found=0, std=0, add=81, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 83 hydrogens (2 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 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0.0211 USER MOD Single : A 5 THR OG1 : rot 180:sc= -1.72! USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 4.540 7.086 2.666 1.00 0.00 N ATOM 2 CA GLY A 1 4.214 6.283 1.463 1.00 0.00 C ATOM 3 C GLY A 1 3.542 4.972 1.806 1.00 0.00 C ATOM 4 O GLY A 1 4.209 3.959 2.019 1.00 0.00 O ATOM 0 H1 GLY A 1 4.998 7.974 2.377 1.00 0.00 H new ATOM 0 H2 GLY A 1 3.666 7.301 3.187 1.00 0.00 H new ATOM 0 H3 GLY A 1 5.185 6.547 3.279 1.00 0.00 H new ATOM 0 HA2 GLY A 1 3.561 6.862 0.810 1.00 0.00 H new ATOM 0 HA3 GLY A 1 5.129 6.084 0.905 1.00 0.00 H new ATOM 10 N CYS A 2 2.219 4.978 1.829 1.00 0.00 N ATOM 11 CA CYS A 2 1.460 3.768 2.109 1.00 0.00 C ATOM 12 C CYS A 2 1.032 3.115 0.798 1.00 0.00 C ATOM 13 O CYS A 2 0.815 1.908 0.731 1.00 0.00 O ATOM 14 CB CYS A 2 0.236 4.098 2.968 1.00 0.00 C ATOM 15 SG CYS A 2 -0.272 2.765 4.103 1.00 0.00 S ATOM 0 H CYS A 2 1.648 5.806 1.657 1.00 0.00 H new ATOM 0 HA CYS A 2 2.089 3.071 2.662 1.00 0.00 H new ATOM 0 HB2 CYS A 2 0.448 4.994 3.552 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.600 4.337 2.311 1.00 0.00 H new ATOM 20 N CYS A 3 0.956 3.916 -0.255 1.00 0.00 N ATOM 21 CA CYS A 3 0.590 3.418 -1.574 1.00 0.00 C ATOM 22 C CYS A 3 1.746 2.647 -2.213 1.00 0.00 C ATOM 23 O CYS A 3 1.535 1.799 -3.074 1.00 0.00 O ATOM 24 CB CYS A 3 0.168 4.587 -2.471 1.00 0.00 C ATOM 25 SG CYS A 3 -0.314 4.115 -4.170 1.00 0.00 S ATOM 0 H CYS A 3 1.144 4.918 -0.221 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.248 2.730 -1.462 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.669 5.103 -2.001 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.991 5.299 -2.527 1.00 0.00 H new ATOM 30 N SER A 4 2.970 2.962 -1.808 1.00 0.00 N ATOM 31 CA SER A 4 4.150 2.333 -2.389 1.00 0.00 C ATOM 32 C SER A 4 4.471 0.984 -1.742 1.00 0.00 C ATOM 33 O SER A 4 5.341 0.254 -2.220 1.00 0.00 O ATOM 34 CB SER A 4 5.347 3.276 -2.275 1.00 0.00 C ATOM 35 OG SER A 4 5.469 3.808 -0.961 1.00 0.00 O ATOM 0 H SER A 4 3.172 3.648 -1.081 1.00 0.00 H new ATOM 0 HA SER A 4 3.935 2.137 -3.439 1.00 0.00 H new ATOM 0 HB2 SER A 4 6.259 2.741 -2.538 1.00 0.00 H new ATOM 0 HB3 SER A 4 5.238 4.091 -2.990 1.00 0.00 H new ATOM 0 HG SER A 4 6.245 4.406 -0.921 1.00 0.00 H new ATOM 41 N THR A 5 3.776 0.649 -0.664 1.00 0.00 N ATOM 42 CA THR A 5 4.011 -0.617 0.013 1.00 0.00 C ATOM 43 C THR A 5 2.839 -1.582 -0.207 1.00 0.00 C ATOM 44 O THR A 5 1.679 -1.202 -0.065 1.00 0.00 O ATOM 45 CB THR A 5 4.269 -0.379 1.509 1.00 0.00 C ATOM 46 OG1 THR A 5 4.334 -1.602 2.219 1.00 0.00 O ATOM 47 CG2 THR A 5 3.228 0.488 2.181 1.00 0.00 C ATOM 0 H THR A 5 3.051 1.231 -0.243 1.00 0.00 H new ATOM 0 HA THR A 5 4.899 -1.081 -0.415 1.00 0.00 H new ATOM 0 HB THR A 5 5.224 0.146 1.542 1.00 0.00 H new ATOM 0 HG1 THR A 5 4.501 -1.421 3.168 1.00 0.00 H new ATOM 0 HG21 THR A 5 3.480 0.609 3.234 1.00 0.00 H new ATOM 0 HG22 THR A 5 3.203 1.465 1.699 1.00 0.00 H new ATOM 0 HG23 THR A 5 2.250 0.015 2.094 1.00 0.00 H new ATOM 55 N PRO A 6 3.140 -2.823 -0.641 1.00 0.00 N ATOM 56 CA PRO A 6 2.124 -3.836 -0.988 1.00 0.00 C ATOM 57 C PRO A 6 1.035 -4.055 0.079 1.00 0.00 C ATOM 58 O PRO A 6 -0.145 -4.061 -0.259 1.00 0.00 O ATOM 59 CB PRO A 6 2.948 -5.109 -1.191 1.00 0.00 C ATOM 60 CG PRO A 6 4.289 -4.621 -1.620 1.00 0.00 C ATOM 61 CD PRO A 6 4.507 -3.307 -0.920 1.00 0.00 C ATOM 0 HA PRO A 6 1.553 -3.520 -1.861 1.00 0.00 H new ATOM 0 HB2 PRO A 6 3.013 -5.691 -0.271 1.00 0.00 H new ATOM 0 HB3 PRO A 6 2.501 -5.755 -1.946 1.00 0.00 H new ATOM 0 HG2 PRO A 6 5.066 -5.337 -1.353 1.00 0.00 H new ATOM 0 HG3 PRO A 6 4.329 -4.496 -2.702 1.00 0.00 H new ATOM 0 HD2 PRO A 6 5.081 -3.434 -0.002 1.00 0.00 H new ATOM 0 HD3 PRO A 6 5.059 -2.607 -1.547 1.00 0.00 H new ATOM 69 N PRO A 7 1.387 -4.281 1.371 1.00 0.00 N ATOM 70 CA PRO A 7 0.389 -4.559 2.419 1.00 0.00 C ATOM 71 C PRO A 7 -0.555 -3.383 2.689 1.00 0.00 C ATOM 72 O PRO A 7 -1.487 -3.500 3.483 1.00 0.00 O ATOM 73 CB PRO A 7 1.231 -4.852 3.667 1.00 0.00 C ATOM 74 CG PRO A 7 2.589 -5.173 3.154 1.00 0.00 C ATOM 75 CD PRO A 7 2.759 -4.355 1.910 1.00 0.00 C ATOM 0 HA PRO A 7 -0.264 -5.379 2.120 1.00 0.00 H new ATOM 0 HB2 PRO A 7 1.256 -3.992 4.336 1.00 0.00 H new ATOM 0 HB3 PRO A 7 0.817 -5.686 4.235 1.00 0.00 H new ATOM 0 HG2 PRO A 7 3.354 -4.927 3.891 1.00 0.00 H new ATOM 0 HG3 PRO A 7 2.684 -6.237 2.938 1.00 0.00 H new ATOM 0 HD2 PRO A 7 3.160 -3.366 2.129 1.00 0.00 H new ATOM 0 HD3 PRO A 7 3.444 -4.828 1.206 1.00 0.00 H new ATOM 83 N CYS A 8 -0.336 -2.267 2.011 1.00 0.00 N ATOM 84 CA CYS A 8 -1.206 -1.112 2.157 1.00 0.00 C ATOM 85 C CYS A 8 -1.801 -0.726 0.813 1.00 0.00 C ATOM 86 O CYS A 8 -2.973 -0.358 0.725 1.00 0.00 O ATOM 87 CB CYS A 8 -0.443 0.063 2.762 1.00 0.00 C ATOM 88 SG CYS A 8 -1.450 1.563 2.976 1.00 0.00 S ATOM 0 H CYS A 8 0.435 -2.137 1.356 1.00 0.00 H new ATOM 0 HA CYS A 8 -2.019 -1.376 2.834 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.043 -0.236 3.731 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.409 0.297 2.124 1.00 0.00 H new ATOM 93 N ALA A 9 -1.020 -0.918 -0.246 1.00 0.00 N ATOM 94 CA ALA A 9 -1.497 -0.688 -1.604 1.00 0.00 C ATOM 95 C ALA A 9 -2.538 -1.729 -1.989 1.00 0.00 C ATOM 96 O ALA A 9 -3.280 -1.549 -2.954 1.00 0.00 O ATOM 97 CB ALA A 9 -0.342 -0.716 -2.591 1.00 0.00 C ATOM 0 H ALA A 9 -0.052 -1.233 -0.188 1.00 0.00 H new ATOM 0 HA ALA A 9 -1.959 0.298 -1.637 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -0.720 -0.542 -3.598 1.00 0.00 H new ATOM 0 HB2 ALA A 9 0.376 0.063 -2.333 1.00 0.00 H new ATOM 0 HB3 ALA A 9 0.148 -1.689 -2.550 1.00 0.00 H new ATOM 103 N VAL A 10 -2.604 -2.796 -1.200 1.00 0.00 N ATOM 104 CA VAL A 10 -3.565 -3.863 -1.413 1.00 0.00 C ATOM 105 C VAL A 10 -4.970 -3.375 -1.106 1.00 0.00 C ATOM 106 O VAL A 10 -5.934 -3.719 -1.792 1.00 0.00 O ATOM 107 CB VAL A 10 -3.215 -5.084 -0.536 1.00 0.00 C ATOM 108 CG1 VAL A 10 -3.535 -4.860 0.940 1.00 0.00 C ATOM 109 CG2 VAL A 10 -3.894 -6.340 -1.053 1.00 0.00 C ATOM 0 H VAL A 10 -1.992 -2.942 -0.397 1.00 0.00 H new ATOM 0 HA VAL A 10 -3.523 -4.166 -2.459 1.00 0.00 H new ATOM 0 HB VAL A 10 -2.136 -5.219 -0.607 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -3.269 -5.751 1.509 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -2.965 -4.008 1.311 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -4.600 -4.661 1.055 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -3.630 -7.185 -0.417 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -4.975 -6.200 -1.041 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -3.565 -6.538 -2.073 1.00 0.00 H new ATOM 119 N LEU A 11 -5.061 -2.548 -0.077 1.00 0.00 N ATOM 120 CA LEU A 11 -6.328 -1.974 0.344 1.00 0.00 C ATOM 121 C LEU A 11 -6.863 -1.062 -0.736 1.00 0.00 C ATOM 122 O LEU A 11 -7.931 -1.280 -1.310 1.00 0.00 O ATOM 123 CB LEU A 11 -6.148 -1.163 1.618 1.00 0.00 C ATOM 124 CG LEU A 11 -5.406 -1.906 2.697 1.00 0.00 C ATOM 125 CD1 LEU A 11 -4.885 -0.948 3.755 1.00 0.00 C ATOM 126 CD2 LEU A 11 -6.288 -2.972 3.324 1.00 0.00 C ATOM 0 H LEU A 11 -4.263 -2.257 0.487 1.00 0.00 H new ATOM 0 HA LEU A 11 -7.028 -2.790 0.527 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -5.610 -0.245 1.383 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -7.128 -0.871 1.996 1.00 0.00 H new ATOM 0 HG LEU A 11 -4.550 -2.401 2.237 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -4.353 -1.509 4.523 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -4.206 -0.231 3.294 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -5.722 -0.416 4.208 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -5.730 -3.495 4.101 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -7.169 -2.503 3.763 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -6.599 -3.683 2.559 1.00 0.00 H new ATOM 138 N TYR A 12 -6.088 -0.015 -0.954 1.00 0.00 N ATOM 139 CA TYR A 12 -6.393 1.061 -1.889 1.00 0.00 C ATOM 140 C TYR A 12 -5.257 2.064 -1.833 1.00 0.00 C ATOM 141 O TYR A 12 -5.481 3.249 -1.588 1.00 0.00 O ATOM 142 CB TYR A 12 -7.721 1.757 -1.534 1.00 0.00 C ATOM 143 CG TYR A 12 -8.025 1.841 -0.047 1.00 0.00 C ATOM 144 CD1 TYR A 12 -7.173 2.500 0.834 1.00 0.00 C ATOM 145 CD2 TYR A 12 -9.168 1.249 0.474 1.00 0.00 C ATOM 146 CE1 TYR A 12 -7.454 2.562 2.183 1.00 0.00 C ATOM 147 CE2 TYR A 12 -9.455 1.311 1.821 1.00 0.00 C ATOM 148 CZ TYR A 12 -8.595 1.968 2.671 1.00 0.00 C ATOM 149 OH TYR A 12 -8.875 2.027 4.014 1.00 0.00 O ATOM 0 H TYR A 12 -5.199 0.117 -0.471 1.00 0.00 H new ATOM 0 HA TYR A 12 -6.499 0.647 -2.892 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -7.705 2.767 -1.944 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -8.535 1.226 -2.027 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -6.278 2.970 0.456 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -9.845 0.730 -0.189 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -6.781 3.075 2.854 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -10.350 0.846 2.207 1.00 0.00 H new ATOM 0 HH TYR A 12 -9.717 1.559 4.193 1.00 0.00 H new ATOM 159 N CYS A 13 -4.040 1.523 -1.774 1.00 0.00 N ATOM 160 CA CYS A 13 -2.870 2.309 -1.410 1.00 0.00 C ATOM 161 C CYS A 13 -2.992 2.730 0.048 1.00 0.00 C ATOM 162 O CYS A 13 -2.276 3.613 0.519 1.00 0.00 O ATOM 163 CB CYS A 13 -2.690 3.527 -2.322 1.00 0.00 C ATOM 164 SG CYS A 13 -2.076 3.111 -3.986 1.00 0.00 S ATOM 0 H CYS A 13 -3.843 0.543 -1.974 1.00 0.00 H new ATOM 0 HA CYS A 13 -1.981 1.692 -1.540 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -3.645 4.044 -2.415 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -1.995 4.223 -1.851 1.00 0.00 H new HETATM 169 N NH2 A 14 -3.906 2.086 0.775 1.00 0.00 N TER 172 NH2 A 14