USER MOD reduce.3.24.130724 H: found=0, std=0, add=64, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 64 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 Set 1.1: A 8 CYS SG : rot 180:sc= -0.473 USER MOD Set 1.2: A 12 HIS : no HD1:sc= -1.65 X(o=-2.1,f=-2) USER MOD Single : A 5 ASN : amide:sc= 0 X(o=0,f=-0.0021) USER MOD Single : A 9 HIS : no HD1:sc= 0 X(o=0,f=-0.01) USER MOD Single : A 13 SER OG : rot 85:sc= 1.19 USER MOD ----------------------------------------------------------------- ATOM 39 N ASN A 5 5.996 -0.582 2.588 1.00 0.00 N ATOM 40 CA ASN A 5 6.235 -2.016 2.549 1.00 0.00 C ATOM 41 C ASN A 5 5.148 -2.687 1.728 1.00 0.00 C ATOM 42 O ASN A 5 3.967 -2.538 2.026 1.00 0.00 O ATOM 43 CB ASN A 5 6.261 -2.602 3.963 1.00 0.00 C ATOM 44 CG ASN A 5 7.539 -2.273 4.707 1.00 0.00 C ATOM 45 OD1 ASN A 5 8.620 -2.716 4.329 1.00 0.00 O ATOM 46 ND2 ASN A 5 7.427 -1.491 5.770 1.00 0.00 N ATOM 0 HA ASN A 5 7.206 -2.197 2.088 1.00 0.00 H new ATOM 0 HB2 ASN A 5 5.409 -2.221 4.526 1.00 0.00 H new ATOM 0 HB3 ASN A 5 6.147 -3.684 3.906 1.00 0.00 H new ATOM 0 HD21 ASN A 5 8.257 -1.237 6.306 1.00 0.00 H new ATOM 0 HD22 ASN A 5 6.511 -1.143 6.053 1.00 0.00 H new ATOM 53 N PRO A 6 5.525 -3.419 0.672 1.00 0.00 N ATOM 54 CA PRO A 6 4.569 -4.096 -0.210 1.00 0.00 C ATOM 55 C PRO A 6 3.607 -5.015 0.542 1.00 0.00 C ATOM 56 O PRO A 6 2.402 -4.989 0.298 1.00 0.00 O ATOM 57 CB PRO A 6 5.455 -4.910 -1.166 1.00 0.00 C ATOM 58 CG PRO A 6 6.819 -4.900 -0.557 1.00 0.00 C ATOM 59 CD PRO A 6 6.912 -3.629 0.235 1.00 0.00 C ATOM 0 HA PRO A 6 3.925 -3.377 -0.717 1.00 0.00 H new ATOM 0 HB2 PRO A 6 5.082 -5.928 -1.275 1.00 0.00 H new ATOM 0 HB3 PRO A 6 5.467 -4.467 -2.162 1.00 0.00 H new ATOM 0 HG2 PRO A 6 6.966 -5.770 0.083 1.00 0.00 H new ATOM 0 HG3 PRO A 6 7.590 -4.937 -1.327 1.00 0.00 H new ATOM 0 HD2 PRO A 6 7.593 -3.728 1.081 1.00 0.00 H new ATOM 0 HD3 PRO A 6 7.276 -2.800 -0.372 1.00 0.00 H new ATOM 67 N VAL A 7 4.139 -5.815 1.459 1.00 0.00 N ATOM 68 CA VAL A 7 3.320 -6.736 2.241 1.00 0.00 C ATOM 69 C VAL A 7 2.334 -5.971 3.118 1.00 0.00 C ATOM 70 O VAL A 7 1.139 -6.264 3.131 1.00 0.00 O ATOM 71 CB VAL A 7 4.191 -7.649 3.130 1.00 0.00 C ATOM 72 CG1 VAL A 7 3.326 -8.633 3.909 1.00 0.00 C ATOM 73 CG2 VAL A 7 5.222 -8.389 2.291 1.00 0.00 C ATOM 0 H VAL A 7 5.134 -5.845 1.680 1.00 0.00 H new ATOM 0 HA VAL A 7 2.770 -7.357 1.534 1.00 0.00 H new ATOM 0 HB VAL A 7 4.719 -7.020 3.847 1.00 0.00 H new ATOM 0 HG11 VAL A 7 3.962 -9.266 4.528 1.00 0.00 H new ATOM 0 HG12 VAL A 7 2.632 -8.083 4.545 1.00 0.00 H new ATOM 0 HG13 VAL A 7 2.764 -9.255 3.212 1.00 0.00 H new ATOM 0 HG21 VAL A 7 5.826 -9.027 2.936 1.00 0.00 H new ATOM 0 HG22 VAL A 7 4.713 -9.002 1.547 1.00 0.00 H new ATOM 0 HG23 VAL A 7 5.866 -7.668 1.788 1.00 0.00 H new ATOM 83 N CYS A 8 2.850 -4.984 3.836 1.00 0.00 N ATOM 84 CA CYS A 8 2.028 -4.159 4.717 1.00 0.00 C ATOM 85 C CYS A 8 0.985 -3.404 3.903 1.00 0.00 C ATOM 86 O CYS A 8 -0.173 -3.288 4.301 1.00 0.00 O ATOM 87 CB CYS A 8 2.913 -3.173 5.485 1.00 0.00 C ATOM 88 SG CYS A 8 2.157 -2.483 6.997 1.00 0.00 S ATOM 0 H CYS A 8 3.838 -4.732 3.827 1.00 0.00 H new ATOM 0 HA CYS A 8 1.516 -4.804 5.431 1.00 0.00 H new ATOM 0 HB2 CYS A 8 3.841 -3.675 5.757 1.00 0.00 H new ATOM 0 HB3 CYS A 8 3.178 -2.351 4.820 1.00 0.00 H new ATOM 0 HG CYS A 8 2.992 -1.665 7.566 1.00 0.00 H new ATOM 93 N HIS A 9 1.417 -2.895 2.755 1.00 0.00 N ATOM 94 CA HIS A 9 0.549 -2.144 1.858 1.00 0.00 C ATOM 95 C HIS A 9 -0.641 -2.976 1.416 1.00 0.00 C ATOM 96 O HIS A 9 -1.768 -2.504 1.437 1.00 0.00 O ATOM 97 CB HIS A 9 1.322 -1.691 0.622 1.00 0.00 C ATOM 98 CG HIS A 9 0.540 -0.766 -0.262 1.00 0.00 C ATOM 99 ND1 HIS A 9 -0.050 0.395 0.194 1.00 0.00 N ATOM 100 CD2 HIS A 9 0.245 -0.841 -1.581 1.00 0.00 C ATOM 101 CE1 HIS A 9 -0.673 0.991 -0.806 1.00 0.00 C ATOM 102 NE2 HIS A 9 -0.509 0.263 -1.895 1.00 0.00 N ATOM 0 H HIS A 9 2.376 -2.991 2.421 1.00 0.00 H new ATOM 0 HA HIS A 9 0.188 -1.275 2.408 1.00 0.00 H new ATOM 0 HB2 HIS A 9 2.238 -1.192 0.938 1.00 0.00 H new ATOM 0 HB3 HIS A 9 1.619 -2.568 0.046 1.00 0.00 H new ATOM 0 HD2 HIS A 9 0.547 -1.624 -2.261 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -1.224 1.918 -0.744 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -0.881 0.484 -2.818 1.00 0.00 H new ATOM 111 N LEU A 10 -0.370 -4.202 0.997 1.00 0.00 N ATOM 112 CA LEU A 10 -1.421 -5.102 0.527 1.00 0.00 C ATOM 113 C LEU A 10 -2.417 -5.412 1.640 1.00 0.00 C ATOM 114 O LEU A 10 -3.630 -5.320 1.443 1.00 0.00 O ATOM 115 CB LEU A 10 -0.816 -6.402 -0.009 1.00 0.00 C ATOM 116 CG LEU A 10 0.060 -6.248 -1.255 1.00 0.00 C ATOM 117 CD1 LEU A 10 0.652 -7.589 -1.657 1.00 0.00 C ATOM 118 CD2 LEU A 10 -0.742 -5.654 -2.403 1.00 0.00 C ATOM 0 H LEU A 10 0.569 -4.601 0.971 1.00 0.00 H new ATOM 0 HA LEU A 10 -1.953 -4.599 -0.281 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -0.220 -6.859 0.781 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -1.626 -7.094 -0.238 1.00 0.00 H new ATOM 0 HG LEU A 10 0.877 -5.566 -1.019 1.00 0.00 H new ATOM 0 HD11 LEU A 10 1.272 -7.462 -2.544 1.00 0.00 H new ATOM 0 HD12 LEU A 10 1.262 -7.977 -0.841 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -0.153 -8.291 -1.874 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -0.102 -5.552 -3.280 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -1.580 -6.310 -2.639 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -1.120 -4.673 -2.114 1.00 0.00 H new ATOM 130 N GLU A 11 -1.897 -5.776 2.805 1.00 0.00 N ATOM 131 CA GLU A 11 -2.733 -6.102 3.954 1.00 0.00 C ATOM 132 C GLU A 11 -3.552 -4.894 4.400 1.00 0.00 C ATOM 133 O GLU A 11 -4.735 -5.003 4.724 1.00 0.00 O ATOM 134 CB GLU A 11 -1.859 -6.570 5.120 1.00 0.00 C ATOM 135 CG GLU A 11 -2.653 -7.054 6.323 1.00 0.00 C ATOM 136 CD GLU A 11 -1.859 -6.991 7.612 1.00 0.00 C ATOM 137 OE1 GLU A 11 -0.671 -6.607 7.568 1.00 0.00 O ATOM 138 OE2 GLU A 11 -2.434 -7.282 8.678 1.00 0.00 O ATOM 0 H GLU A 11 -0.895 -5.853 2.980 1.00 0.00 H new ATOM 0 HA GLU A 11 -3.415 -6.898 3.656 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -1.210 -7.376 4.776 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -1.211 -5.750 5.429 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -3.554 -6.449 6.426 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -2.977 -8.080 6.150 1.00 0.00 H new ATOM 145 N HIS A 12 -2.903 -3.746 4.440 1.00 0.00 N ATOM 146 CA HIS A 12 -3.544 -2.516 4.879 1.00 0.00 C ATOM 147 C HIS A 12 -3.793 -1.570 3.707 1.00 0.00 C ATOM 148 O HIS A 12 -3.501 -0.376 3.791 1.00 0.00 O ATOM 149 CB HIS A 12 -2.665 -1.840 5.938 1.00 0.00 C ATOM 150 CG HIS A 12 -2.303 -2.749 7.078 1.00 0.00 C ATOM 151 ND1 HIS A 12 -3.187 -3.104 8.072 1.00 0.00 N ATOM 152 CD2 HIS A 12 -1.158 -3.415 7.346 1.00 0.00 C ATOM 153 CE1 HIS A 12 -2.596 -3.946 8.900 1.00 0.00 C ATOM 154 NE2 HIS A 12 -1.361 -4.157 8.483 1.00 0.00 N ATOM 0 H HIS A 12 -1.925 -3.637 4.172 1.00 0.00 H new ATOM 0 HA HIS A 12 -4.514 -2.761 5.311 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -1.751 -1.480 5.466 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -3.187 -0.967 6.330 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -0.246 -3.371 6.769 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -3.049 -4.389 9.775 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -0.676 -4.767 8.929 1.00 0.00 H new ATOM 163 N SER A 13 -4.329 -2.111 2.619 1.00 0.00 N ATOM 164 CA SER A 13 -4.612 -1.318 1.424 1.00 0.00 C ATOM 165 C SER A 13 -5.598 -0.190 1.722 1.00 0.00 C ATOM 166 O SER A 13 -5.382 0.954 1.321 1.00 0.00 O ATOM 167 CB SER A 13 -5.160 -2.213 0.309 1.00 0.00 C ATOM 168 OG SER A 13 -4.186 -3.149 -0.122 1.00 0.00 O ATOM 0 H SER A 13 -4.577 -3.097 2.538 1.00 0.00 H new ATOM 0 HA SER A 13 -3.675 -0.868 1.095 1.00 0.00 H new ATOM 0 HB2 SER A 13 -6.044 -2.742 0.665 1.00 0.00 H new ATOM 0 HB3 SER A 13 -5.475 -1.597 -0.534 1.00 0.00 H new ATOM 0 HG SER A 13 -4.202 -3.932 0.466 1.00 0.00 H new