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+ -150:sc= -0.137 (180deg=-0.943) USER MOD Single : A 4 ASN : amide:sc= -0.157 X(o=-0.16,f=0) USER MOD Single : A 10 ASN : amide:sc= -0.185 X(o=-0.19,f=-0.15) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 1.995 0.199 0.278 1.00 1.14 N ATOM 2 CA ILE A 1 2.524 0.085 -1.076 1.00 14.30 C ATOM 3 C ILE A 1 2.114 1.280 -1.929 1.00 61.05 C ATOM 4 O ILE A 1 1.331 1.147 -2.870 1.00 62.34 O ATOM 5 CB ILE A 1 2.043 -1.209 -1.760 1.00 43.05 C ATOM 6 CG1 ILE A 1 2.257 -2.411 -0.837 1.00 11.04 C ATOM 7 CG2 ILE A 1 2.771 -1.412 -3.080 1.00 63.22 C ATOM 8 CD1 ILE A 1 1.774 -3.718 -1.424 1.00 71.50 C ATOM 0 H1 ILE A 1 2.639 -0.275 0.943 1.00 1.14 H new ATOM 0 H2 ILE A 1 1.911 1.203 0.534 1.00 1.14 H new ATOM 0 H3 ILE A 1 1.058 -0.250 0.324 1.00 1.14 H new ATOM 0 HA ILE A 1 3.610 0.059 -0.990 1.00 14.30 H new ATOM 0 HB ILE A 1 0.976 -1.119 -1.965 1.00 43.05 H new ATOM 0 HG12 ILE A 1 3.319 -2.496 -0.606 1.00 11.04 H new ATOM 0 HG13 ILE A 1 1.739 -2.232 0.105 1.00 11.04 H new ATOM 0 HG21 ILE A 1 2.420 -2.330 -3.551 1.00 63.22 H new ATOM 0 HG22 ILE A 1 2.572 -0.567 -3.739 1.00 63.22 H new ATOM 0 HG23 ILE A 1 3.843 -1.485 -2.897 1.00 63.22 H new ATOM 0 HD11 ILE A 1 1.958 -4.525 -0.715 1.00 71.50 H new ATOM 0 HD12 ILE A 1 0.706 -3.652 -1.629 1.00 71.50 H new ATOM 0 HD13 ILE A 1 2.310 -3.920 -2.351 1.00 71.50 H new ATOM 20 N CYS A 2 2.649 2.450 -1.595 1.00 13.51 N ATOM 21 CA CYS A 2 2.343 3.670 -2.329 1.00 21.12 C ATOM 22 C CYS A 2 3.273 3.832 -3.528 1.00 62.32 C ATOM 23 O CYS A 2 4.481 4.012 -3.370 1.00 1.20 O ATOM 24 CB CYS A 2 2.459 4.887 -1.411 1.00 22.33 C ATOM 25 SG CYS A 2 1.721 6.407 -2.091 1.00 31.11 S ATOM 0 H CYS A 2 3.298 2.578 -0.819 1.00 13.51 H new ATOM 0 HA CYS A 2 1.318 3.596 -2.694 1.00 21.12 H new ATOM 0 HB2 CYS A 2 1.979 4.658 -0.460 1.00 22.33 H new ATOM 0 HB3 CYS A 2 3.513 5.070 -1.201 1.00 22.33 H new ATOM 30 N CYS A 3 2.703 3.769 -4.726 1.00 74.24 N ATOM 31 CA CYS A 3 3.480 3.909 -5.951 1.00 62.44 C ATOM 32 C CYS A 3 3.186 5.242 -6.633 1.00 75.43 C ATOM 33 O CYS A 3 3.222 5.346 -7.859 1.00 43.11 O ATOM 34 CB CYS A 3 3.173 2.755 -6.909 1.00 42.32 C ATOM 35 SG CYS A 3 1.404 2.567 -7.304 1.00 25.22 S ATOM 0 H CYS A 3 1.705 3.622 -4.875 1.00 74.24 H new ATOM 0 HA CYS A 3 4.537 3.882 -5.686 1.00 62.44 H new ATOM 0 HB2 CYS A 3 3.727 2.909 -7.835 1.00 42.32 H new ATOM 0 HB3 CYS A 3 3.537 1.826 -6.470 1.00 42.32 H new ATOM 40 N ASN A 4 2.895 6.259 -5.829 1.00 45.11 N ATOM 41 CA ASN A 4 2.594 7.587 -6.353 1.00 62.00 C ATOM 42 C ASN A 4 3.875 8.389 -6.569 1.00 4.32 C ATOM 43 O ASN A 4 4.932 8.076 -6.021 1.00 42.42 O ATOM 44 CB ASN A 4 1.663 8.337 -5.398 1.00 1.22 C ATOM 45 CG ASN A 4 0.199 8.108 -5.721 1.00 64.53 C ATOM 46 OD1 ASN A 4 -0.572 9.058 -5.862 1.00 74.33 O ATOM 47 ND2 ASN A 4 -0.190 6.844 -5.839 1.00 5.23 N ATOM 0 H ASN A 4 2.861 6.189 -4.812 1.00 45.11 H new ATOM 0 HA ASN A 4 2.095 7.467 -7.315 1.00 62.00 H new ATOM 0 HB2 ASN A 4 1.861 8.017 -4.375 1.00 1.22 H new ATOM 0 HB3 ASN A 4 1.880 9.404 -5.446 1.00 1.22 H new ATOM 0 HD21 ASN A 4 -1.163 6.628 -6.055 1.00 5.23 H new ATOM 0 HD22 ASN A 4 0.484 6.089 -5.714 1.00 5.23 H new ATOM 54 N PRO A 5 3.778 9.449 -7.384 1.00 42.30 N ATOM 55 CA PRO A 5 4.917 10.320 -7.690 1.00 2.01 C ATOM 56 C PRO A 5 5.344 11.158 -6.490 1.00 61.25 C ATOM 57 O PRO A 5 6.520 11.487 -6.339 1.00 43.04 O ATOM 58 CB PRO A 5 4.386 11.219 -8.809 1.00 63.32 C ATOM 59 CG PRO A 5 2.910 11.236 -8.613 1.00 4.15 C ATOM 60 CD PRO A 5 2.548 9.881 -8.071 1.00 44.44 C ATOM 0 HA PRO A 5 5.803 9.750 -7.968 1.00 2.01 H new ATOM 0 HB2 PRO A 5 4.806 12.223 -8.743 1.00 63.32 H new ATOM 0 HB3 PRO A 5 4.650 10.827 -9.791 1.00 63.32 H new ATOM 0 HG2 PRO A 5 2.618 12.024 -7.919 1.00 4.15 H new ATOM 0 HG3 PRO A 5 2.394 11.431 -9.553 1.00 4.15 H new ATOM 0 HD2 PRO A 5 1.702 9.935 -7.385 1.00 44.44 H new ATOM 0 HD3 PRO A 5 2.269 9.191 -8.867 1.00 44.44 H new ATOM 68 N ALA A 6 4.382 11.499 -5.640 1.00 74.14 N ATOM 69 CA ALA A 6 4.659 12.298 -4.452 1.00 74.14 C ATOM 70 C ALA A 6 5.173 11.424 -3.312 1.00 31.40 C ATOM 71 O ALA A 6 5.984 11.864 -2.497 1.00 54.31 O ATOM 72 CB ALA A 6 3.411 13.053 -4.020 1.00 60.01 C ATOM 0 H ALA A 6 3.403 11.235 -5.751 1.00 74.14 H new ATOM 0 HA ALA A 6 5.437 13.019 -4.702 1.00 74.14 H new ATOM 0 HB1 ALA A 6 3.633 13.645 -3.132 1.00 60.01 H new ATOM 0 HB2 ALA A 6 3.088 13.713 -4.825 1.00 60.01 H new ATOM 0 HB3 ALA A 6 2.616 12.342 -3.793 1.00 60.01 H new ATOM 78 N CYS A 7 4.697 10.185 -3.260 1.00 72.21 N ATOM 79 CA CYS A 7 5.106 9.250 -2.221 1.00 63.12 C ATOM 80 C CYS A 7 6.590 8.913 -2.346 1.00 45.43 C ATOM 81 O CYS A 7 7.261 8.642 -1.352 1.00 34.30 O ATOM 82 CB CYS A 7 4.272 7.970 -2.298 1.00 12.42 C ATOM 83 SG CYS A 7 2.818 7.963 -1.201 1.00 64.43 S ATOM 0 H CYS A 7 4.026 9.805 -3.928 1.00 72.21 H new ATOM 0 HA CYS A 7 4.939 9.725 -1.254 1.00 63.12 H new ATOM 0 HB2 CYS A 7 3.939 7.827 -3.326 1.00 12.42 H new ATOM 0 HB3 CYS A 7 4.907 7.120 -2.048 1.00 12.42 H new ATOM 88 N GLY A 8 7.093 8.931 -3.577 1.00 13.31 N ATOM 89 CA GLY A 8 8.492 8.625 -3.810 1.00 65.02 C ATOM 90 C GLY A 8 8.764 8.215 -5.244 1.00 43.52 C ATOM 91 O GLY A 8 7.942 8.419 -6.138 1.00 15.23 O ATOM 0 H GLY A 8 6.557 9.152 -4.416 1.00 13.31 H new ATOM 0 HA2 GLY A 8 9.098 9.497 -3.563 1.00 65.02 H new ATOM 0 HA3 GLY A 8 8.802 7.822 -3.141 1.00 65.02 H new ATOM 95 N PRO A 9 9.945 7.625 -5.481 1.00 54.12 N ATOM 96 CA PRO A 9 10.351 7.174 -6.816 1.00 64.34 C ATOM 97 C PRO A 9 9.543 5.971 -7.292 1.00 13.24 C ATOM 98 O PRO A 9 8.556 5.588 -6.666 1.00 40.04 O ATOM 99 CB PRO A 9 11.821 6.790 -6.628 1.00 55.01 C ATOM 100 CG PRO A 9 11.943 6.452 -5.183 1.00 74.23 C ATOM 101 CD PRO A 9 10.974 7.351 -4.464 1.00 42.12 C ATOM 0 HA PRO A 9 10.190 7.942 -7.573 1.00 64.34 H new ATOM 0 HB2 PRO A 9 12.092 5.942 -7.257 1.00 55.01 H new ATOM 0 HB3 PRO A 9 12.483 7.613 -6.899 1.00 55.01 H new ATOM 0 HG2 PRO A 9 11.707 5.403 -5.006 1.00 74.23 H new ATOM 0 HG3 PRO A 9 12.961 6.613 -4.829 1.00 74.23 H new ATOM 0 HD2 PRO A 9 10.551 6.865 -3.585 1.00 42.12 H new ATOM 0 HD3 PRO A 9 11.454 8.267 -4.121 1.00 42.12 H new ATOM 109 N ASN A 10 9.969 5.382 -8.404 1.00 41.13 N ATOM 110 CA ASN A 10 9.285 4.222 -8.965 1.00 74.12 C ATOM 111 C ASN A 10 9.094 3.139 -7.907 1.00 52.11 C ATOM 112 O ASN A 10 10.011 2.833 -7.144 1.00 61.40 O ATOM 113 CB ASN A 10 10.075 3.661 -10.148 1.00 44.45 C ATOM 114 CG ASN A 10 11.281 2.852 -9.708 1.00 2.14 C ATOM 115 OD1 ASN A 10 12.330 3.409 -9.385 1.00 71.44 O ATOM 116 ND2 ASN A 10 11.136 1.532 -9.695 1.00 25.43 N ATOM 0 H ASN A 10 10.784 5.688 -8.935 1.00 41.13 H new ATOM 0 HA ASN A 10 8.303 4.543 -9.312 1.00 74.12 H new ATOM 0 HB2 ASN A 10 9.421 3.033 -10.753 1.00 44.45 H new ATOM 0 HB3 ASN A 10 10.405 4.483 -10.784 1.00 44.45 H new ATOM 0 HD21 ASN A 10 11.913 0.936 -9.409 1.00 25.43 H new ATOM 0 HD22 ASN A 10 10.248 1.114 -9.971 1.00 25.43 H new ATOM 123 N TYR A 11 7.898 2.563 -7.868 1.00 23.51 N ATOM 124 CA TYR A 11 7.585 1.515 -6.903 1.00 21.13 C ATOM 125 C TYR A 11 6.889 0.340 -7.582 1.00 1.03 C ATOM 126 O TYR A 11 6.432 0.447 -8.719 1.00 53.40 O ATOM 127 CB TYR A 11 6.699 2.070 -5.786 1.00 73.40 C ATOM 128 CG TYR A 11 6.895 1.376 -4.457 1.00 54.43 C ATOM 129 CD1 TYR A 11 5.855 0.677 -3.856 1.00 33.33 C ATOM 130 CD2 TYR A 11 8.120 1.419 -3.802 1.00 50.43 C ATOM 131 CE1 TYR A 11 6.029 0.042 -2.642 1.00 31.31 C ATOM 132 CE2 TYR A 11 8.303 0.785 -2.588 1.00 45.15 C ATOM 133 CZ TYR A 11 7.255 0.098 -2.013 1.00 62.35 C ATOM 134 OH TYR A 11 7.433 -0.534 -0.803 1.00 62.52 O ATOM 0 H TYR A 11 7.129 2.804 -8.493 1.00 23.51 H new ATOM 0 HA TYR A 11 8.522 1.160 -6.473 1.00 21.13 H new ATOM 0 HB2 TYR A 11 6.905 3.134 -5.665 1.00 73.40 H new ATOM 0 HB3 TYR A 11 5.654 1.979 -6.083 1.00 73.40 H new ATOM 0 HD1 TYR A 11 4.894 0.630 -4.347 1.00 33.33 H new ATOM 0 HD2 TYR A 11 8.943 1.957 -4.249 1.00 50.43 H new ATOM 0 HE1 TYR A 11 5.210 -0.495 -2.188 1.00 31.31 H new ATOM 0 HE2 TYR A 11 9.262 0.827 -2.092 1.00 45.15 H new ATOM 0 HH TYR A 11 8.354 -0.399 -0.496 1.00 62.52 H new ATOM 144 N GLY A 12 6.813 -0.783 -6.874 1.00 34.32 N ATOM 145 CA GLY A 12 6.172 -1.964 -7.422 1.00 55.53 C ATOM 146 C GLY A 12 4.842 -2.263 -6.759 1.00 15.22 C ATOM 147 O GLY A 12 4.749 -3.153 -5.913 1.00 31.41 O ATOM 0 H GLY A 12 7.184 -0.896 -5.931 1.00 34.32 H new ATOM 0 HA2 GLY A 12 6.018 -1.826 -8.492 1.00 55.53 H new ATOM 0 HA3 GLY A 12 6.835 -2.821 -7.303 1.00 55.53 H new ATOM 151 N CYS A 13 3.811 -1.518 -7.141 1.00 54.31 N ATOM 152 CA CYS A 13 2.480 -1.706 -6.576 1.00 75.24 C ATOM 153 C CYS A 13 1.615 -2.563 -7.495 1.00 21.12 C ATOM 154 O CYS A 13 1.271 -3.696 -7.160 1.00 43.05 O ATOM 155 CB CYS A 13 1.808 -0.352 -6.341 1.00 11.42 C ATOM 156 SG CYS A 13 1.386 0.545 -7.869 1.00 72.53 S ATOM 0 H CYS A 13 3.871 -0.778 -7.840 1.00 54.31 H new ATOM 0 HA CYS A 13 2.587 -2.222 -5.622 1.00 75.24 H new ATOM 0 HB2 CYS A 13 0.899 -0.506 -5.760 1.00 11.42 H new ATOM 0 HB3 CYS A 13 2.470 0.270 -5.738 1.00 11.42 H new TER 161 CYS A 13