USER MOD reduce.3.24.130724 H: found=0, std=0, add=78, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 78 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 4 SER OG : rot 180:sc= 0 USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 CYS SG : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 79:sc= 0.644 USER MOD Single : A 12 ASN : amide:sc= -0.909 K(o=-0.91,f=-0.31) USER MOD ----------------------------------------------------------------- ATOM 20 N CYS A 3 -2.700 3.150 0.737 1.00 0.00 N ATOM 21 CA CYS A 3 -2.144 2.826 2.094 1.00 0.00 C ATOM 22 C CYS A 3 -3.280 2.587 3.110 1.00 0.00 C ATOM 23 O CYS A 3 -3.064 2.002 4.154 1.00 0.00 O ATOM 24 CB CYS A 3 -1.288 4.000 2.573 1.00 0.00 C ATOM 25 SG CYS A 3 0.141 4.515 1.591 1.00 0.00 S ATOM 0 HA CYS A 3 -1.545 1.919 2.019 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.945 4.864 2.673 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.927 3.756 3.572 1.00 0.00 H new ATOM 30 N SER A 4 -4.454 3.052 2.756 1.00 0.00 N ATOM 31 CA SER A 4 -5.658 2.904 3.633 1.00 0.00 C ATOM 32 C SER A 4 -6.369 1.576 3.321 1.00 0.00 C ATOM 33 O SER A 4 -7.162 1.101 4.111 1.00 0.00 O ATOM 34 CB SER A 4 -6.584 4.104 3.364 1.00 0.00 C ATOM 35 OG SER A 4 -7.688 3.925 4.244 1.00 0.00 O ATOM 0 H SER A 4 -4.631 3.538 1.877 1.00 0.00 H new ATOM 0 HA SER A 4 -5.375 2.887 4.685 1.00 0.00 H new ATOM 0 HB2 SER A 4 -6.074 5.047 3.559 1.00 0.00 H new ATOM 0 HB3 SER A 4 -6.909 4.126 2.324 1.00 0.00 H new ATOM 0 HG SER A 4 -8.323 4.662 4.126 1.00 0.00 H new ATOM 41 N TYR A 5 -6.054 1.023 2.176 1.00 0.00 N ATOM 42 CA TYR A 5 -6.659 -0.269 1.739 1.00 0.00 C ATOM 43 C TYR A 5 -5.725 -1.366 2.301 1.00 0.00 C ATOM 44 O TYR A 5 -4.614 -1.504 1.828 1.00 0.00 O ATOM 45 CB TYR A 5 -6.704 -0.286 0.188 1.00 0.00 C ATOM 46 CG TYR A 5 -7.350 -1.574 -0.368 1.00 0.00 C ATOM 47 CD1 TYR A 5 -8.518 -2.087 0.167 1.00 0.00 C ATOM 48 CD2 TYR A 5 -6.763 -2.240 -1.429 1.00 0.00 C ATOM 49 CE1 TYR A 5 -9.083 -3.237 -0.346 1.00 0.00 C ATOM 50 CE2 TYR A 5 -7.329 -3.388 -1.941 1.00 0.00 C ATOM 51 CZ TYR A 5 -8.493 -3.896 -1.404 1.00 0.00 C ATOM 52 OH TYR A 5 -9.056 -5.046 -1.917 1.00 0.00 O ATOM 0 H TYR A 5 -5.389 1.423 1.514 1.00 0.00 H new ATOM 0 HA TYR A 5 -7.678 -0.420 2.096 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -7.263 0.580 -0.166 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -5.691 -0.193 -0.203 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -8.993 -1.582 0.995 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -5.851 -1.856 -1.861 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -9.995 -3.624 0.085 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -6.857 -3.894 -2.770 1.00 0.00 H new ATOM 0 HH TYR A 5 -8.508 -5.375 -2.660 1.00 0.00 H new ATOM 62 N PRO A 6 -6.179 -2.114 3.286 1.00 0.00 N ATOM 63 CA PRO A 6 -5.288 -2.985 4.110 1.00 0.00 C ATOM 64 C PRO A 6 -4.373 -3.946 3.318 1.00 0.00 C ATOM 65 O PRO A 6 -3.203 -4.014 3.645 1.00 0.00 O ATOM 66 CB PRO A 6 -6.217 -3.754 5.062 1.00 0.00 C ATOM 67 CG PRO A 6 -7.656 -3.286 4.794 1.00 0.00 C ATOM 68 CD PRO A 6 -7.612 -2.201 3.710 1.00 0.00 C ATOM 0 HA PRO A 6 -4.572 -2.351 4.633 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -6.128 -4.828 4.898 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -5.941 -3.566 6.100 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -8.274 -4.123 4.469 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -8.105 -2.894 5.707 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -8.255 -2.461 2.869 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -7.965 -1.245 4.097 1.00 0.00 H new ATOM 76 N PRO A 7 -4.867 -4.660 2.324 1.00 0.00 N ATOM 77 CA PRO A 7 -4.012 -5.593 1.533 1.00 0.00 C ATOM 78 C PRO A 7 -2.945 -4.808 0.754 1.00 0.00 C ATOM 79 O PRO A 7 -1.850 -5.298 0.556 1.00 0.00 O ATOM 80 CB PRO A 7 -4.960 -6.353 0.628 1.00 0.00 C ATOM 81 CG PRO A 7 -6.278 -5.592 0.623 1.00 0.00 C ATOM 82 CD PRO A 7 -6.285 -4.660 1.844 1.00 0.00 C ATOM 0 HA PRO A 7 -3.459 -6.289 2.163 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -4.554 -6.427 -0.381 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -5.104 -7.371 0.989 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -6.384 -5.017 -0.297 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -7.119 -6.284 0.665 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -6.613 -3.656 1.575 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -6.965 -5.021 2.615 1.00 0.00 H new ATOM 90 N CYS A 8 -3.292 -3.612 0.335 1.00 0.00 N ATOM 91 CA CYS A 8 -2.307 -2.782 -0.427 1.00 0.00 C ATOM 92 C CYS A 8 -1.160 -2.431 0.524 1.00 0.00 C ATOM 93 O CYS A 8 -0.004 -2.450 0.150 1.00 0.00 O ATOM 94 CB CYS A 8 -2.918 -1.467 -0.904 1.00 0.00 C ATOM 95 SG CYS A 8 -1.801 -0.427 -1.880 1.00 0.00 S ATOM 0 H CYS A 8 -4.204 -3.180 0.486 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.978 -3.352 -1.296 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.802 -1.688 -1.502 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.254 -0.901 -0.035 1.00 0.00 H new ATOM 0 HG CYS A 8 -2.419 0.660 -2.235 1.00 0.00 H new ATOM 100 N PHE A 9 -1.542 -2.119 1.739 1.00 0.00 N ATOM 101 CA PHE A 9 -0.530 -1.755 2.768 1.00 0.00 C ATOM 102 C PHE A 9 0.259 -3.015 3.147 1.00 0.00 C ATOM 103 O PHE A 9 1.424 -2.933 3.482 1.00 0.00 O ATOM 104 CB PHE A 9 -1.236 -1.185 4.015 1.00 0.00 C ATOM 105 CG PHE A 9 -0.135 -0.706 4.976 1.00 0.00 C ATOM 106 CD1 PHE A 9 0.712 0.313 4.580 1.00 0.00 C ATOM 107 CD2 PHE A 9 0.044 -1.281 6.220 1.00 0.00 C ATOM 108 CE1 PHE A 9 1.713 0.745 5.412 1.00 0.00 C ATOM 109 CE2 PHE A 9 1.056 -0.842 7.054 1.00 0.00 C ATOM 110 CZ PHE A 9 1.892 0.175 6.643 1.00 0.00 C ATOM 0 H PHE A 9 -2.511 -2.102 2.058 1.00 0.00 H new ATOM 0 HA PHE A 9 0.147 -0.998 2.372 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -1.895 -0.361 3.742 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -1.857 -1.946 4.488 1.00 0.00 H new ATOM 0 HD1 PHE A 9 0.584 0.771 3.610 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -0.610 -2.078 6.543 1.00 0.00 H new ATOM 0 HE1 PHE A 9 2.367 1.543 5.092 1.00 0.00 H new ATOM 0 HE2 PHE A 9 1.191 -1.295 8.025 1.00 0.00 H new ATOM 0 HZ PHE A 9 2.685 0.520 7.290 1.00 0.00 H new ATOM 120 N ALA A 10 -0.403 -4.145 3.079 1.00 0.00 N ATOM 121 CA ALA A 10 0.269 -5.437 3.423 1.00 0.00 C ATOM 122 C ALA A 10 1.355 -5.713 2.373 1.00 0.00 C ATOM 123 O ALA A 10 2.282 -6.461 2.617 1.00 0.00 O ATOM 124 CB ALA A 10 -0.769 -6.567 3.416 1.00 0.00 C ATOM 0 H ALA A 10 -1.381 -4.228 2.800 1.00 0.00 H new ATOM 0 HA ALA A 10 0.720 -5.380 4.414 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -0.282 -7.510 3.666 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -1.545 -6.353 4.151 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -1.218 -6.642 2.426 1.00 0.00 H new ATOM 130 N THR A 11 1.189 -5.085 1.234 1.00 0.00 N ATOM 131 CA THR A 11 2.153 -5.236 0.106 1.00 0.00 C ATOM 132 C THR A 11 3.241 -4.157 0.274 1.00 0.00 C ATOM 133 O THR A 11 4.360 -4.346 -0.161 1.00 0.00 O ATOM 134 CB THR A 11 1.392 -5.050 -1.225 1.00 0.00 C ATOM 135 OG1 THR A 11 0.378 -6.047 -1.201 1.00 0.00 O ATOM 136 CG2 THR A 11 2.262 -5.433 -2.436 1.00 0.00 C ATOM 0 H THR A 11 0.407 -4.461 1.038 1.00 0.00 H new ATOM 0 HA THR A 11 2.617 -6.222 0.102 1.00 0.00 H new ATOM 0 HB THR A 11 1.059 -4.016 -1.314 1.00 0.00 H new ATOM 0 HG1 THR A 11 -0.360 -5.749 -0.630 1.00 0.00 H new ATOM 0 HG21 THR A 11 1.692 -5.289 -3.354 1.00 0.00 H new ATOM 0 HG22 THR A 11 3.152 -4.803 -2.459 1.00 0.00 H new ATOM 0 HG23 THR A 11 2.559 -6.478 -2.354 1.00 0.00 H new ATOM 144 N ASN A 12 2.873 -3.063 0.903 1.00 0.00 N ATOM 145 CA ASN A 12 3.833 -1.942 1.135 1.00 0.00 C ATOM 146 C ASN A 12 3.673 -1.417 2.584 1.00 0.00 C ATOM 147 O ASN A 12 3.139 -0.346 2.817 1.00 0.00 O ATOM 148 CB ASN A 12 3.530 -0.843 0.106 1.00 0.00 C ATOM 149 CG ASN A 12 4.538 0.306 0.278 1.00 0.00 C ATOM 150 OD1 ASN A 12 5.653 0.245 -0.200 1.00 0.00 O ATOM 151 ND2 ASN A 12 4.189 1.367 0.954 1.00 0.00 N ATOM 0 H ASN A 12 1.935 -2.901 1.269 1.00 0.00 H new ATOM 0 HA ASN A 12 4.864 -2.274 1.015 1.00 0.00 H new ATOM 0 HB2 ASN A 12 3.591 -1.248 -0.904 1.00 0.00 H new ATOM 0 HB3 ASN A 12 2.513 -0.473 0.240 1.00 0.00 H new ATOM 0 HD21 ASN A 12 4.850 2.134 1.076 1.00 0.00 H new ATOM 0 HD22 ASN A 12 3.255 1.429 1.360 1.00 0.00 H new ATOM 158 N PRO A 13 4.150 -2.192 3.536 1.00 0.00 N ATOM 159 CA PRO A 13 4.135 -1.793 4.976 1.00 0.00 C ATOM 160 C PRO A 13 5.010 -0.542 5.195 1.00 0.00 C ATOM 161 O PRO A 13 5.054 0.023 6.271 1.00 0.00 O ATOM 162 CB PRO A 13 4.651 -3.010 5.750 1.00 0.00 C ATOM 163 CG PRO A 13 5.066 -4.076 4.719 1.00 0.00 C ATOM 164 CD PRO A 13 4.760 -3.538 3.316 1.00 0.00 C ATOM 0 HA PRO A 13 3.138 -1.520 5.321 1.00 0.00 H new ATOM 0 HB2 PRO A 13 5.498 -2.734 6.377 1.00 0.00 H new ATOM 0 HB3 PRO A 13 3.877 -3.399 6.412 1.00 0.00 H new ATOM 0 HG2 PRO A 13 6.128 -4.303 4.815 1.00 0.00 H new ATOM 0 HG3 PRO A 13 4.524 -5.005 4.895 1.00 0.00 H new ATOM 0 HD2 PRO A 13 5.667 -3.466 2.716 1.00 0.00 H new ATOM 0 HD3 PRO A 13 4.076 -4.198 2.782 1.00 0.00 H new ATOM 172 N ASP A 14 5.674 -0.163 4.135 1.00 0.00 N ATOM 173 CA ASP A 14 6.581 1.017 4.113 1.00 0.00 C ATOM 174 C ASP A 14 5.808 2.342 4.158 1.00 0.00 C ATOM 175 O ASP A 14 6.432 3.383 4.237 1.00 0.00 O ATOM 176 CB ASP A 14 7.417 0.952 2.827 1.00 0.00 C ATOM 177 CG ASP A 14 8.127 -0.411 2.748 1.00 0.00 C ATOM 178 OD1 ASP A 14 7.504 -1.303 2.191 1.00 0.00 O ATOM 179 OD2 ASP A 14 9.239 -0.483 3.245 1.00 0.00 O ATOM 0 H ASP A 14 5.619 -0.651 3.241 1.00 0.00 H new ATOM 0 HA ASP A 14 7.216 0.985 4.999 1.00 0.00 H new ATOM 0 HB2 ASP A 14 6.777 1.092 1.956 1.00 0.00 H new ATOM 0 HB3 ASP A 14 8.151 1.758 2.816 1.00 0.00 H new ATOM 184 N CYS A 15 4.494 2.290 4.112 1.00 0.00 N ATOM 185 CA CYS A 15 3.721 3.578 4.149 1.00 0.00 C ATOM 186 C CYS A 15 3.269 3.891 5.586 1.00 0.00 C ATOM 187 O CYS A 15 2.538 4.827 5.840 1.00 0.00 O ATOM 188 CB CYS A 15 2.490 3.464 3.220 1.00 0.00 C ATOM 189 SG CYS A 15 1.522 4.976 2.991 1.00 0.00 S ATOM 0 H CYS A 15 3.936 1.438 4.052 1.00 0.00 H new ATOM 0 HA CYS A 15 4.363 4.389 3.805 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.829 3.122 2.242 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.831 2.692 3.617 1.00 0.00 H new