USER MOD reduce.3.24.130724 H: found=0, std=0, add=75, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 73 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 ILE N :NH3+ -164:sc= -1.13 (180deg=-1.94!) USER MOD Single : A 4 ASN : amide:sc= -0.114 X(o=-0.11,f=0) USER MOD Single : A 10 ASN : amide:sc= -0.104 K(o=-0.1,f=-2.1!) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 1.390 -0.145 -0.206 1.00 1.14 N ATOM 2 CA ILE A 1 2.328 -0.024 -1.315 1.00 14.30 C ATOM 3 C ILE A 1 2.016 1.202 -2.168 1.00 61.05 C ATOM 4 O ILE A 1 1.446 1.089 -3.253 1.00 62.34 O ATOM 5 CB ILE A 1 2.306 -1.276 -2.210 1.00 43.05 C ATOM 6 CG1 ILE A 1 2.561 -2.532 -1.375 1.00 11.04 C ATOM 7 CG2 ILE A 1 3.338 -1.153 -3.320 1.00 63.22 C ATOM 8 CD1 ILE A 1 1.299 -3.156 -0.822 1.00 71.50 C ATOM 0 H1 ILE A 1 1.771 -0.806 0.501 1.00 1.14 H new ATOM 0 H2 ILE A 1 1.249 0.787 0.233 1.00 1.14 H new ATOM 0 H3 ILE A 1 0.479 -0.503 -0.559 1.00 1.14 H new ATOM 0 HA ILE A 1 3.321 0.083 -0.878 1.00 14.30 H new ATOM 0 HB ILE A 1 1.320 -1.360 -2.666 1.00 43.05 H new ATOM 0 HG12 ILE A 1 3.081 -3.267 -1.989 1.00 11.04 H new ATOM 0 HG13 ILE A 1 3.225 -2.280 -0.548 1.00 11.04 H new ATOM 0 HG21 ILE A 1 3.310 -2.046 -3.944 1.00 63.22 H new ATOM 0 HG22 ILE A 1 3.114 -0.278 -3.930 1.00 63.22 H new ATOM 0 HG23 ILE A 1 4.331 -1.047 -2.883 1.00 63.22 H new ATOM 0 HD11 ILE A 1 1.556 -4.042 -0.241 1.00 71.50 H new ATOM 0 HD12 ILE A 1 0.788 -2.437 -0.181 1.00 71.50 H new ATOM 0 HD13 ILE A 1 0.643 -3.439 -1.645 1.00 71.50 H new ATOM 20 N CYS A 2 2.395 2.374 -1.670 1.00 13.51 N ATOM 21 CA CYS A 2 2.158 3.623 -2.384 1.00 21.12 C ATOM 22 C CYS A 2 3.127 3.772 -3.554 1.00 62.32 C ATOM 23 O CYS A 2 4.337 3.898 -3.360 1.00 1.20 O ATOM 24 CB CYS A 2 2.300 4.814 -1.435 1.00 22.33 C ATOM 25 SG CYS A 2 1.784 6.405 -2.156 1.00 31.11 S ATOM 0 H CYS A 2 2.868 2.485 -0.773 1.00 13.51 H new ATOM 0 HA CYS A 2 1.141 3.600 -2.777 1.00 21.12 H new ATOM 0 HB2 CYS A 2 1.708 4.624 -0.540 1.00 22.33 H new ATOM 0 HB3 CYS A 2 3.340 4.891 -1.119 1.00 22.33 H new ATOM 30 N CYS A 3 2.588 3.758 -4.768 1.00 74.24 N ATOM 31 CA CYS A 3 3.403 3.891 -5.969 1.00 62.44 C ATOM 32 C CYS A 3 3.141 5.227 -6.658 1.00 75.43 C ATOM 33 O CYS A 3 3.214 5.331 -7.881 1.00 43.11 O ATOM 34 CB CYS A 3 3.114 2.741 -6.937 1.00 42.32 C ATOM 35 SG CYS A 3 1.436 2.770 -7.646 1.00 25.22 S ATOM 0 H CYS A 3 1.589 3.656 -4.946 1.00 74.24 H new ATOM 0 HA CYS A 3 4.451 3.853 -5.673 1.00 62.44 H new ATOM 0 HB2 CYS A 3 3.841 2.772 -7.749 1.00 42.32 H new ATOM 0 HB3 CYS A 3 3.260 1.795 -6.415 1.00 42.32 H new ATOM 40 N ASN A 4 2.837 6.248 -5.861 1.00 45.11 N ATOM 41 CA ASN A 4 2.565 7.578 -6.394 1.00 62.00 C ATOM 42 C ASN A 4 3.859 8.368 -6.570 1.00 4.32 C ATOM 43 O ASN A 4 4.895 8.048 -5.990 1.00 42.42 O ATOM 44 CB ASN A 4 1.614 8.337 -5.466 1.00 1.22 C ATOM 45 CG ASN A 4 0.157 8.112 -5.823 1.00 64.53 C ATOM 46 OD1 ASN A 4 -0.594 9.062 -6.040 1.00 74.33 O ATOM 47 ND2 ASN A 4 -0.248 6.849 -5.884 1.00 5.23 N ATOM 0 H ASN A 4 2.773 6.179 -4.845 1.00 45.11 H new ATOM 0 HA ASN A 4 2.094 7.462 -7.370 1.00 62.00 H new ATOM 0 HB2 ASN A 4 1.786 8.022 -4.437 1.00 1.22 H new ATOM 0 HB3 ASN A 4 1.837 9.403 -5.514 1.00 1.22 H new ATOM 0 HD21 ASN A 4 -1.217 6.635 -6.119 1.00 5.23 H new ATOM 0 HD22 ASN A 4 0.410 6.093 -5.696 1.00 5.23 H new ATOM 54 N PRO A 5 3.797 9.427 -7.392 1.00 42.30 N ATOM 55 CA PRO A 5 4.953 10.286 -7.664 1.00 2.01 C ATOM 56 C PRO A 5 5.351 11.124 -6.453 1.00 61.25 C ATOM 57 O PRO A 5 6.525 11.437 -6.261 1.00 43.04 O ATOM 58 CB PRO A 5 4.467 11.187 -8.801 1.00 63.32 C ATOM 59 CG PRO A 5 2.985 11.218 -8.651 1.00 4.15 C ATOM 60 CD PRO A 5 2.593 9.868 -8.118 1.00 44.44 C ATOM 0 HA PRO A 5 5.842 9.706 -7.912 1.00 2.01 H new ATOM 0 HB2 PRO A 5 4.894 12.187 -8.724 1.00 63.32 H new ATOM 0 HB3 PRO A 5 4.759 10.790 -9.773 1.00 63.32 H new ATOM 0 HG2 PRO A 5 2.679 12.011 -7.968 1.00 4.15 H new ATOM 0 HG3 PRO A 5 2.500 11.416 -9.607 1.00 4.15 H new ATOM 0 HD2 PRO A 5 1.727 9.932 -7.459 1.00 44.44 H new ATOM 0 HD3 PRO A 5 2.333 9.179 -8.921 1.00 44.44 H new ATOM 68 N ALA A 6 4.364 11.484 -5.639 1.00 74.14 N ATOM 69 CA ALA A 6 4.611 12.283 -4.445 1.00 74.14 C ATOM 70 C ALA A 6 5.151 11.421 -3.309 1.00 31.40 C ATOM 71 O ALA A 6 5.945 11.883 -2.488 1.00 54.31 O ATOM 72 CB ALA A 6 3.337 12.993 -4.013 1.00 60.01 C ATOM 0 H ALA A 6 3.386 11.235 -5.785 1.00 74.14 H new ATOM 0 HA ALA A 6 5.366 13.031 -4.688 1.00 74.14 H new ATOM 0 HB1 ALA A 6 3.536 13.586 -3.120 1.00 60.01 H new ATOM 0 HB2 ALA A 6 2.995 13.648 -4.815 1.00 60.01 H new ATOM 0 HB3 ALA A 6 2.566 12.255 -3.794 1.00 60.01 H new ATOM 78 N CYS A 7 4.715 10.166 -3.265 1.00 72.21 N ATOM 79 CA CYS A 7 5.152 9.239 -2.230 1.00 63.12 C ATOM 80 C CYS A 7 6.645 8.952 -2.352 1.00 45.43 C ATOM 81 O CYS A 7 7.323 8.696 -1.358 1.00 34.30 O ATOM 82 CB CYS A 7 4.361 7.933 -2.317 1.00 12.42 C ATOM 83 SG CYS A 7 2.957 7.834 -1.159 1.00 64.43 S ATOM 0 H CYS A 7 4.058 9.768 -3.936 1.00 72.21 H new ATOM 0 HA CYS A 7 4.967 9.703 -1.261 1.00 63.12 H new ATOM 0 HB2 CYS A 7 3.988 7.814 -3.334 1.00 12.42 H new ATOM 0 HB3 CYS A 7 5.036 7.099 -2.125 1.00 12.42 H new ATOM 88 N GLY A 8 7.152 8.995 -3.581 1.00 13.31 N ATOM 89 CA GLY A 8 8.561 8.737 -3.813 1.00 65.02 C ATOM 90 C GLY A 8 8.842 8.277 -5.229 1.00 43.52 C ATOM 91 O GLY A 8 8.002 8.398 -6.121 1.00 15.23 O ATOM 0 H GLY A 8 6.611 9.204 -4.420 1.00 13.31 H new ATOM 0 HA2 GLY A 8 9.131 9.643 -3.609 1.00 65.02 H new ATOM 0 HA3 GLY A 8 8.908 7.978 -3.112 1.00 65.02 H new ATOM 95 N PRO A 9 10.049 7.738 -5.452 1.00 54.12 N ATOM 96 CA PRO A 9 10.466 7.249 -6.770 1.00 64.34 C ATOM 97 C PRO A 9 9.718 5.987 -7.183 1.00 13.24 C ATOM 98 O PRO A 9 8.791 5.553 -6.502 1.00 40.04 O ATOM 99 CB PRO A 9 11.956 6.950 -6.581 1.00 55.01 C ATOM 100 CG PRO A 9 12.108 6.685 -5.123 1.00 74.23 C ATOM 101 CD PRO A 9 11.100 7.564 -4.435 1.00 42.12 C ATOM 0 HA PRO A 9 10.259 7.973 -7.558 1.00 64.34 H new ATOM 0 HB2 PRO A 9 12.265 6.089 -7.174 1.00 55.01 H new ATOM 0 HB3 PRO A 9 12.572 7.792 -6.896 1.00 55.01 H new ATOM 0 HG2 PRO A 9 11.928 5.634 -4.897 1.00 74.23 H new ATOM 0 HG3 PRO A 9 13.119 6.915 -4.788 1.00 74.23 H new ATOM 0 HD2 PRO A 9 10.711 7.097 -3.530 1.00 42.12 H new ATOM 0 HD3 PRO A 9 11.535 8.519 -4.139 1.00 42.12 H new ATOM 109 N ASN A 10 10.128 5.402 -8.305 1.00 41.13 N ATOM 110 CA ASN A 10 9.495 4.188 -8.808 1.00 74.12 C ATOM 111 C ASN A 10 9.433 3.117 -7.725 1.00 52.11 C ATOM 112 O ASN A 10 10.408 2.886 -7.009 1.00 61.40 O ATOM 113 CB ASN A 10 10.259 3.658 -10.023 1.00 44.45 C ATOM 114 CG ASN A 10 9.834 4.331 -11.314 1.00 2.14 C ATOM 115 OD1 ASN A 10 8.890 5.121 -11.332 1.00 71.44 O ATOM 116 ND2 ASN A 10 10.532 4.022 -12.400 1.00 25.43 N ATOM 0 H ASN A 10 10.894 5.749 -8.882 1.00 41.13 H new ATOM 0 HA ASN A 10 8.476 4.435 -9.106 1.00 74.12 H new ATOM 0 HB2 ASN A 10 11.328 3.811 -9.872 1.00 44.45 H new ATOM 0 HB3 ASN A 10 10.100 2.583 -10.108 1.00 44.45 H new ATOM 0 HD21 ASN A 10 10.294 4.445 -13.297 1.00 25.43 H new ATOM 0 HD22 ASN A 10 11.307 3.362 -12.337 1.00 25.43 H new ATOM 123 N TYR A 11 8.281 2.466 -7.610 1.00 23.51 N ATOM 124 CA TYR A 11 8.091 1.419 -6.613 1.00 21.13 C ATOM 125 C TYR A 11 7.304 0.249 -7.194 1.00 1.03 C ATOM 126 O TYR A 11 6.641 0.381 -8.223 1.00 53.40 O ATOM 127 CB TYR A 11 7.363 1.979 -5.389 1.00 73.40 C ATOM 128 CG TYR A 11 7.669 1.234 -4.109 1.00 54.43 C ATOM 129 CD1 TYR A 11 6.768 0.317 -3.584 1.00 33.33 C ATOM 130 CD2 TYR A 11 8.859 1.448 -3.425 1.00 50.43 C ATOM 131 CE1 TYR A 11 7.043 -0.366 -2.414 1.00 31.31 C ATOM 132 CE2 TYR A 11 9.143 0.769 -2.256 1.00 45.15 C ATOM 133 CZ TYR A 11 8.232 -0.136 -1.755 1.00 62.35 C ATOM 134 OH TYR A 11 8.510 -0.813 -0.590 1.00 62.52 O ATOM 0 H TYR A 11 7.465 2.645 -8.195 1.00 23.51 H new ATOM 0 HA TYR A 11 9.074 1.058 -6.311 1.00 21.13 H new ATOM 0 HB2 TYR A 11 7.635 3.027 -5.263 1.00 73.40 H new ATOM 0 HB3 TYR A 11 6.289 1.948 -5.570 1.00 73.40 H new ATOM 0 HD1 TYR A 11 5.836 0.134 -4.099 1.00 33.33 H new ATOM 0 HD2 TYR A 11 9.574 2.157 -3.814 1.00 50.43 H new ATOM 0 HE1 TYR A 11 6.331 -1.075 -2.019 1.00 31.31 H new ATOM 0 HE2 TYR A 11 10.074 0.946 -1.737 1.00 45.15 H new ATOM 0 HH TYR A 11 9.388 -0.537 -0.253 1.00 62.52 H new ATOM 144 N GLY A 12 7.383 -0.898 -6.527 1.00 34.32 N ATOM 145 CA GLY A 12 6.674 -2.077 -6.991 1.00 55.53 C ATOM 146 C GLY A 12 5.190 -2.019 -6.685 1.00 15.22 C ATOM 147 O GLY A 12 4.705 -2.714 -5.792 1.00 31.41 O ATOM 0 H GLY A 12 7.925 -1.032 -5.674 1.00 34.32 H new ATOM 0 HA2 GLY A 12 6.816 -2.183 -8.066 1.00 55.53 H new ATOM 0 HA3 GLY A 12 7.104 -2.963 -6.524 1.00 55.53 H new ATOM 151 N CYS A 13 4.467 -1.187 -7.426 1.00 54.31 N ATOM 152 CA CYS A 13 3.030 -1.038 -7.229 1.00 75.24 C ATOM 153 C CYS A 13 2.328 -2.391 -7.300 1.00 21.12 C ATOM 154 O CYS A 13 2.199 -2.978 -8.375 1.00 43.05 O ATOM 155 CB CYS A 13 2.445 -0.092 -8.279 1.00 11.42 C ATOM 156 SG CYS A 13 0.960 0.807 -7.726 1.00 72.53 S ATOM 0 H CYS A 13 4.853 -0.605 -8.169 1.00 54.31 H new ATOM 0 HA CYS A 13 2.867 -0.615 -6.238 1.00 75.24 H new ATOM 0 HB2 CYS A 13 3.208 0.631 -8.566 1.00 11.42 H new ATOM 0 HB3 CYS A 13 2.198 -0.666 -9.172 1.00 11.42 H new TER 161 CYS A 13