USER MOD reduce.3.24.130724 H: found=0, std=0, add=84, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 86 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 ILE N :NH3+ 156:sc= -0.091 (180deg=-0.964) USER MOD Single : A 4 ASN : amide:sc= -0.485 X(o=-0.49,f=-0.034) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 TYR OH : rot -80:sc= 0.205 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 1.751 6.083 -2.885 1.00 0.00 N ATOM 2 CA ILE A 1 1.269 5.427 -1.685 1.00 0.00 C ATOM 3 C ILE A 1 0.133 4.478 -2.038 1.00 0.00 C ATOM 4 O ILE A 1 -0.548 4.670 -3.042 1.00 0.00 O ATOM 5 CB ILE A 1 0.804 6.480 -0.683 1.00 0.00 C ATOM 6 CG1 ILE A 1 0.079 7.601 -1.421 1.00 0.00 C ATOM 7 CG2 ILE A 1 2.013 7.054 0.051 1.00 0.00 C ATOM 8 CD1 ILE A 1 -0.880 8.304 -0.465 1.00 0.00 C ATOM 0 H1 ILE A 1 2.207 6.982 -2.630 1.00 0.00 H new ATOM 0 H2 ILE A 1 2.441 5.469 -3.363 1.00 0.00 H new ATOM 0 H3 ILE A 1 0.952 6.269 -3.524 1.00 0.00 H new ATOM 0 HA ILE A 1 2.074 4.846 -1.234 1.00 0.00 H new ATOM 0 HB ILE A 1 0.126 6.021 0.036 1.00 0.00 H new ATOM 0 HG12 ILE A 1 0.800 8.315 -1.819 1.00 0.00 H new ATOM 0 HG13 ILE A 1 -0.470 7.195 -2.271 1.00 0.00 H new ATOM 0 HG21 ILE A 1 1.681 7.806 0.767 1.00 0.00 H new ATOM 0 HG22 ILE A 1 2.531 6.254 0.580 1.00 0.00 H new ATOM 0 HG23 ILE A 1 2.691 7.512 -0.668 1.00 0.00 H new ATOM 0 HD11 ILE A 1 -1.398 9.105 -0.993 1.00 0.00 H new ATOM 0 HD12 ILE A 1 -1.609 7.587 -0.088 1.00 0.00 H new ATOM 0 HD13 ILE A 1 -0.319 8.723 0.370 1.00 0.00 H new ATOM 22 N CYS A 2 -0.038 3.470 -1.194 1.00 0.00 N ATOM 23 CA CYS A 2 -1.086 2.486 -1.407 1.00 0.00 C ATOM 24 C CYS A 2 -1.678 2.112 -0.047 1.00 0.00 C ATOM 25 O CYS A 2 -0.994 1.529 0.793 1.00 0.00 O ATOM 26 CB CYS A 2 -0.565 1.259 -2.159 1.00 0.00 C ATOM 27 SG CYS A 2 -1.866 0.186 -2.870 1.00 0.00 S ATOM 0 H CYS A 2 0.531 3.314 -0.362 1.00 0.00 H new ATOM 0 HA CYS A 2 -1.866 2.913 -2.037 1.00 0.00 H new ATOM 0 HB2 CYS A 2 0.090 1.594 -2.963 1.00 0.00 H new ATOM 0 HB3 CYS A 2 0.045 0.665 -1.478 1.00 0.00 H new ATOM 32 N CYS A 3 -2.943 2.463 0.128 1.00 0.00 N ATOM 33 CA CYS A 3 -3.636 2.171 1.372 1.00 0.00 C ATOM 34 C CYS A 3 -4.400 0.858 1.199 1.00 0.00 C ATOM 35 O CYS A 3 -5.630 0.844 1.210 1.00 0.00 O ATOM 36 CB CYS A 3 -4.560 3.319 1.786 1.00 0.00 C ATOM 37 SG CYS A 3 -5.069 3.297 3.545 1.00 0.00 S ATOM 0 H CYS A 3 -3.507 2.947 -0.571 1.00 0.00 H new ATOM 0 HA CYS A 3 -2.912 2.065 2.179 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -4.058 4.264 1.579 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -5.454 3.290 1.163 1.00 0.00 H new ATOM 42 N ASN A 4 -3.638 -0.216 1.046 1.00 0.00 N ATOM 43 CA ASN A 4 -4.228 -1.532 0.872 1.00 0.00 C ATOM 44 C ASN A 4 -3.219 -2.600 1.300 1.00 0.00 C ATOM 45 O ASN A 4 -2.010 -2.394 1.192 1.00 0.00 O ATOM 46 CB ASN A 4 -4.590 -1.786 -0.594 1.00 0.00 C ATOM 47 CG ASN A 4 -6.076 -2.118 -0.742 1.00 0.00 C ATOM 48 OD1 ASN A 4 -6.947 -1.411 -0.266 1.00 0.00 O ATOM 49 ND2 ASN A 4 -6.314 -3.233 -1.429 1.00 0.00 N ATOM 0 H ASN A 4 -2.618 -0.201 1.039 1.00 0.00 H new ATOM 0 HA ASN A 4 -5.131 -1.578 1.480 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -4.349 -0.905 -1.190 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -3.989 -2.608 -0.983 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -7.274 -3.542 -1.584 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -5.537 -3.779 -1.801 1.00 0.00 H new ATOM 56 N PRO A 5 -3.765 -3.744 1.789 1.00 0.00 N ATOM 57 CA PRO A 5 -2.926 -4.844 2.235 1.00 0.00 C ATOM 58 C PRO A 5 -2.331 -5.597 1.044 1.00 0.00 C ATOM 59 O PRO A 5 -1.225 -6.129 1.131 1.00 0.00 O ATOM 60 CB PRO A 5 -3.835 -5.710 3.092 1.00 0.00 C ATOM 61 CG PRO A 5 -5.256 -5.322 2.718 1.00 0.00 C ATOM 62 CD PRO A 5 -5.192 -4.022 1.932 1.00 0.00 C ATOM 0 HA PRO A 5 -2.062 -4.508 2.808 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -3.657 -6.769 2.903 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -3.650 -5.540 4.153 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -5.722 -6.106 2.121 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -5.866 -5.198 3.613 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -5.675 -4.123 0.960 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -5.702 -3.215 2.459 1.00 0.00 H new ATOM 70 N ALA A 6 -3.090 -5.617 -0.042 1.00 0.00 N ATOM 71 CA ALA A 6 -2.650 -6.296 -1.249 1.00 0.00 C ATOM 72 C ALA A 6 -1.459 -5.545 -1.847 1.00 0.00 C ATOM 73 O ALA A 6 -0.813 -6.035 -2.772 1.00 0.00 O ATOM 74 CB ALA A 6 -3.821 -6.404 -2.229 1.00 0.00 C ATOM 0 H ALA A 6 -4.006 -5.174 -0.111 1.00 0.00 H new ATOM 0 HA ALA A 6 -2.320 -7.309 -1.020 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -3.492 -6.913 -3.135 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -4.630 -6.970 -1.768 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -4.176 -5.405 -2.483 1.00 0.00 H new ATOM 80 N CYS A 7 -1.203 -4.369 -1.293 1.00 0.00 N ATOM 81 CA CYS A 7 -0.101 -3.545 -1.759 1.00 0.00 C ATOM 82 C CYS A 7 1.205 -4.157 -1.247 1.00 0.00 C ATOM 83 O CYS A 7 2.248 -4.028 -1.886 1.00 0.00 O ATOM 84 CB CYS A 7 -0.259 -2.088 -1.323 1.00 0.00 C ATOM 85 SG CYS A 7 -1.867 -1.327 -1.753 1.00 0.00 S ATOM 0 H CYS A 7 -1.741 -3.967 -0.525 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.091 -3.529 -2.849 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -0.123 -2.030 -0.243 1.00 0.00 H new ATOM 0 HB3 CYS A 7 0.538 -1.499 -1.777 1.00 0.00 H new ATOM 90 N GLY A 8 1.105 -4.809 -0.098 1.00 0.00 N ATOM 91 CA GLY A 8 2.265 -5.440 0.508 1.00 0.00 C ATOM 92 C GLY A 8 3.431 -4.456 0.614 1.00 0.00 C ATOM 93 O GLY A 8 3.414 -3.555 1.449 1.00 0.00 O ATOM 0 H GLY A 8 0.238 -4.914 0.429 1.00 0.00 H new ATOM 0 HA2 GLY A 8 2.005 -5.810 1.500 1.00 0.00 H new ATOM 0 HA3 GLY A 8 2.566 -6.303 -0.086 1.00 0.00 H new ATOM 97 N PRO A 9 4.444 -4.670 -0.269 1.00 0.00 N ATOM 98 CA PRO A 9 5.617 -3.812 -0.283 1.00 0.00 C ATOM 99 C PRO A 9 5.299 -2.458 -0.921 1.00 0.00 C ATOM 100 O PRO A 9 6.191 -1.630 -1.106 1.00 0.00 O ATOM 101 CB PRO A 9 6.670 -4.597 -1.049 1.00 0.00 C ATOM 102 CG PRO A 9 5.911 -5.657 -1.832 1.00 0.00 C ATOM 103 CD PRO A 9 4.499 -5.728 -1.273 1.00 0.00 C ATOM 0 HA PRO A 9 5.971 -3.568 0.719 1.00 0.00 H new ATOM 0 HB2 PRO A 9 7.233 -3.946 -1.718 1.00 0.00 H new ATOM 0 HB3 PRO A 9 7.389 -5.054 -0.369 1.00 0.00 H new ATOM 0 HG2 PRO A 9 5.889 -5.406 -2.892 1.00 0.00 H new ATOM 0 HG3 PRO A 9 6.406 -6.624 -1.743 1.00 0.00 H new ATOM 0 HD2 PRO A 9 3.755 -5.571 -2.054 1.00 0.00 H new ATOM 0 HD3 PRO A 9 4.297 -6.704 -0.831 1.00 0.00 H new ATOM 111 N LYS A 10 4.027 -2.275 -1.240 1.00 0.00 N ATOM 112 CA LYS A 10 3.580 -1.035 -1.854 1.00 0.00 C ATOM 113 C LYS A 10 2.651 -0.298 -0.886 1.00 0.00 C ATOM 114 O LYS A 10 2.201 0.809 -1.176 1.00 0.00 O ATOM 115 CB LYS A 10 2.951 -1.310 -3.221 1.00 0.00 C ATOM 116 CG LYS A 10 2.701 -0.007 -3.982 1.00 0.00 C ATOM 117 CD LYS A 10 1.321 -0.015 -4.643 1.00 0.00 C ATOM 118 CE LYS A 10 1.378 -0.674 -6.022 1.00 0.00 C ATOM 119 NZ LYS A 10 0.403 -1.784 -6.107 1.00 0.00 N ATOM 0 H LYS A 10 3.291 -2.964 -1.085 1.00 0.00 H new ATOM 0 HA LYS A 10 4.428 -0.378 -2.046 1.00 0.00 H new ATOM 0 HB2 LYS A 10 3.608 -1.956 -3.804 1.00 0.00 H new ATOM 0 HB3 LYS A 10 2.011 -1.846 -3.091 1.00 0.00 H new ATOM 0 HG2 LYS A 10 2.776 0.838 -3.298 1.00 0.00 H new ATOM 0 HG3 LYS A 10 3.471 0.129 -4.741 1.00 0.00 H new ATOM 0 HD2 LYS A 10 0.613 -0.550 -4.009 1.00 0.00 H new ATOM 0 HD3 LYS A 10 0.954 1.007 -4.739 1.00 0.00 H new ATOM 0 HE2 LYS A 10 1.164 0.065 -6.794 1.00 0.00 H new ATOM 0 HE3 LYS A 10 2.384 -1.050 -6.210 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 0.455 -2.220 -7.050 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 0.625 -2.497 -5.383 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -0.557 -1.416 -5.948 1.00 0.00 H new ATOM 133 N TYR A 11 2.392 -0.942 0.242 1.00 0.00 N ATOM 134 CA TYR A 11 1.526 -0.363 1.253 1.00 0.00 C ATOM 135 C TYR A 11 2.160 0.887 1.868 1.00 0.00 C ATOM 136 O TYR A 11 3.209 0.804 2.507 1.00 0.00 O ATOM 137 CB TYR A 11 1.371 -1.428 2.339 1.00 0.00 C ATOM 138 CG TYR A 11 0.503 -0.992 3.521 1.00 0.00 C ATOM 139 CD1 TYR A 11 -0.708 -0.371 3.294 1.00 0.00 C ATOM 140 CD2 TYR A 11 0.931 -1.221 4.812 1.00 0.00 C ATOM 141 CE1 TYR A 11 -1.526 0.040 4.407 1.00 0.00 C ATOM 142 CE2 TYR A 11 0.113 -0.811 5.925 1.00 0.00 C ATOM 143 CZ TYR A 11 -1.074 -0.200 5.667 1.00 0.00 C ATOM 144 OH TYR A 11 -1.846 0.188 6.717 1.00 0.00 O ATOM 0 H TYR A 11 2.768 -1.861 0.478 1.00 0.00 H new ATOM 0 HA TYR A 11 0.571 -0.070 0.817 1.00 0.00 H new ATOM 0 HB2 TYR A 11 0.938 -2.324 1.895 1.00 0.00 H new ATOM 0 HB3 TYR A 11 2.359 -1.701 2.709 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -1.043 -0.193 2.283 1.00 0.00 H new ATOM 0 HD2 TYR A 11 1.879 -1.707 4.989 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -2.476 0.527 4.244 1.00 0.00 H new ATOM 0 HE2 TYR A 11 0.435 -0.985 6.941 1.00 0.00 H new ATOM 0 HH TYR A 11 -1.724 1.147 6.876 1.00 0.00 H new ATOM 154 N SER A 12 1.498 2.014 1.654 1.00 0.00 N ATOM 155 CA SER A 12 1.985 3.279 2.179 1.00 0.00 C ATOM 156 C SER A 12 0.808 4.147 2.627 1.00 0.00 C ATOM 157 O SER A 12 0.469 5.128 1.968 1.00 0.00 O ATOM 158 CB SER A 12 2.826 4.021 1.139 1.00 0.00 C ATOM 159 OG SER A 12 4.047 4.510 1.688 1.00 0.00 O ATOM 0 H SER A 12 0.629 2.078 1.124 1.00 0.00 H new ATOM 0 HA SER A 12 2.622 3.070 3.038 1.00 0.00 H new ATOM 0 HB2 SER A 12 3.045 3.352 0.307 1.00 0.00 H new ATOM 0 HB3 SER A 12 2.251 4.854 0.736 1.00 0.00 H new ATOM 0 HG SER A 12 4.555 4.976 0.992 1.00 0.00 H new ATOM 165 N CYS A 13 0.217 3.754 3.746 1.00 0.00 N ATOM 166 CA CYS A 13 -0.916 4.485 4.290 1.00 0.00 C ATOM 167 C CYS A 13 -0.887 4.351 5.813 1.00 0.00 C ATOM 168 O CYS A 13 -1.037 5.339 6.530 1.00 0.00 O ATOM 169 CB CYS A 13 -2.241 3.997 3.699 1.00 0.00 C ATOM 170 SG CYS A 13 -3.733 4.782 4.408 1.00 0.00 S ATOM 0 H CYS A 13 0.501 2.940 4.291 1.00 0.00 H new ATOM 0 HA CYS A 13 -0.838 5.537 4.017 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -2.230 4.175 2.624 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -2.312 2.919 3.843 1.00 0.00 H new HETATM 175 N NH2 A 14 -0.693 3.120 6.263 1.00 0.00 N TER 178 NH2 A 14