USER MOD reduce.3.24.130724 H: found=0, std=0, add=93, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 93 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 4 SER OG : rot 180:sc= 0.00372 USER MOD Set 1.2: A 5 HIS : no HD1:sc= -1.66 K(o=-1.7,f=-3.6!) USER MOD Single : A 8 CYS SG : rot 180:sc= -0.27 USER MOD Single : A 9 ASN :FLIP amide:sc= -0.0792 F(o=-1.6!,f=-0.079) USER MOD Single : A 11 ASN :FLIP amide:sc= -0.118 F(o=-2.2!,f=-0.12) USER MOD Single : A 12 ASN : amide:sc= -0.0971 K(o=-0.097,f=-0.79) USER MOD Single : A 14 HIS : no HD1:sc= -0.423 K(o=-0.42,f=-2.8!) USER MOD ----------------------------------------------------------------- ATOM 20 N CYS A 3 2.799 4.499 3.340 1.00 0.00 N ATOM 21 CA CYS A 3 1.980 3.925 2.273 1.00 0.00 C ATOM 22 C CYS A 3 2.768 3.698 0.988 1.00 0.00 C ATOM 23 O CYS A 3 2.253 3.115 0.035 1.00 0.00 O ATOM 24 CB CYS A 3 0.765 4.807 2.006 1.00 0.00 C ATOM 25 SG CYS A 3 -0.442 4.792 3.367 1.00 0.00 S ATOM 0 HA CYS A 3 1.646 2.946 2.617 1.00 0.00 H new ATOM 0 HB2 CYS A 3 1.098 5.831 1.835 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.276 4.474 1.091 1.00 0.00 H new ATOM 30 N SER A 4 4.047 4.036 1.008 1.00 0.00 N ATOM 31 CA SER A 4 4.929 3.729 -0.106 1.00 0.00 C ATOM 32 C SER A 4 5.753 2.480 0.196 1.00 0.00 C ATOM 33 O SER A 4 6.806 2.253 -0.399 1.00 0.00 O ATOM 34 CB SER A 4 5.835 4.919 -0.404 1.00 0.00 C ATOM 35 OG SER A 4 6.229 5.565 0.791 1.00 0.00 O ATOM 0 H SER A 4 4.497 4.523 1.783 1.00 0.00 H new ATOM 0 HA SER A 4 4.323 3.530 -0.990 1.00 0.00 H new ATOM 0 HB2 SER A 4 6.717 4.582 -0.948 1.00 0.00 H new ATOM 0 HB3 SER A 4 5.313 5.626 -1.049 1.00 0.00 H new ATOM 0 HG SER A 4 6.811 6.324 0.576 1.00 0.00 H new ATOM 41 N HIS A 5 5.306 1.720 1.195 1.00 0.00 N ATOM 42 CA HIS A 5 6.041 0.549 1.661 1.00 0.00 C ATOM 43 C HIS A 5 5.138 -0.677 1.639 1.00 0.00 C ATOM 44 O HIS A 5 3.991 -0.615 2.088 1.00 0.00 O ATOM 45 CB HIS A 5 6.588 0.782 3.078 1.00 0.00 C ATOM 46 CG HIS A 5 7.438 2.009 3.173 1.00 0.00 C ATOM 47 ND1 HIS A 5 6.982 3.244 2.784 1.00 0.00 N ATOM 48 CD2 HIS A 5 8.729 2.187 3.540 1.00 0.00 C ATOM 49 CE1 HIS A 5 7.939 4.124 2.888 1.00 0.00 C ATOM 50 NE2 HIS A 5 9.020 3.519 3.352 1.00 0.00 N ATOM 0 H HIS A 5 4.436 1.897 1.697 1.00 0.00 H new ATOM 0 HA HIS A 5 6.884 0.379 0.991 1.00 0.00 H new ATOM 0 HB2 HIS A 5 5.755 0.867 3.775 1.00 0.00 H new ATOM 0 HB3 HIS A 5 7.173 -0.085 3.385 1.00 0.00 H new ATOM 0 HD2 HIS A 5 9.402 1.428 3.910 1.00 0.00 H new ATOM 0 HE1 HIS A 5 7.862 5.172 2.637 1.00 0.00 H new ATOM 0 HE2 HIS A 5 9.918 3.965 3.539 1.00 0.00 H new ATOM 59 N PRO A 6 5.620 -1.782 1.046 1.00 0.00 N ATOM 60 CA PRO A 6 4.834 -3.009 0.866 1.00 0.00 C ATOM 61 C PRO A 6 4.195 -3.518 2.156 1.00 0.00 C ATOM 62 O PRO A 6 3.020 -3.881 2.169 1.00 0.00 O ATOM 63 CB PRO A 6 5.855 -4.030 0.334 1.00 0.00 C ATOM 64 CG PRO A 6 7.193 -3.377 0.460 1.00 0.00 C ATOM 65 CD PRO A 6 6.942 -1.898 0.422 1.00 0.00 C ATOM 0 HA PRO A 6 3.992 -2.835 0.195 1.00 0.00 H new ATOM 0 HB2 PRO A 6 5.817 -4.956 0.908 1.00 0.00 H new ATOM 0 HB3 PRO A 6 5.643 -4.289 -0.703 1.00 0.00 H new ATOM 0 HG2 PRO A 6 7.681 -3.665 1.391 1.00 0.00 H new ATOM 0 HG3 PRO A 6 7.853 -3.681 -0.353 1.00 0.00 H new ATOM 0 HD2 PRO A 6 7.701 -1.344 0.974 1.00 0.00 H new ATOM 0 HD3 PRO A 6 6.944 -1.512 -0.598 1.00 0.00 H new ATOM 73 N ALA A 7 4.973 -3.559 3.230 1.00 0.00 N ATOM 74 CA ALA A 7 4.487 -4.059 4.515 1.00 0.00 C ATOM 75 C ALA A 7 3.304 -3.240 5.021 1.00 0.00 C ATOM 76 O ALA A 7 2.300 -3.793 5.472 1.00 0.00 O ATOM 77 CB ALA A 7 5.605 -4.053 5.547 1.00 0.00 C ATOM 0 H ALA A 7 5.946 -3.252 3.239 1.00 0.00 H new ATOM 0 HA ALA A 7 4.149 -5.084 4.363 1.00 0.00 H new ATOM 0 HB1 ALA A 7 5.225 -4.428 6.497 1.00 0.00 H new ATOM 0 HB2 ALA A 7 6.420 -4.691 5.205 1.00 0.00 H new ATOM 0 HB3 ALA A 7 5.972 -3.035 5.680 1.00 0.00 H new ATOM 83 N CYS A 8 3.427 -1.920 4.929 1.00 0.00 N ATOM 84 CA CYS A 8 2.375 -1.014 5.383 1.00 0.00 C ATOM 85 C CYS A 8 1.171 -1.051 4.446 1.00 0.00 C ATOM 86 O CYS A 8 0.092 -0.592 4.798 1.00 0.00 O ATOM 87 CB CYS A 8 2.908 0.416 5.472 1.00 0.00 C ATOM 88 SG CYS A 8 4.536 0.562 6.281 1.00 0.00 S ATOM 0 H CYS A 8 4.247 -1.452 4.543 1.00 0.00 H new ATOM 0 HA CYS A 8 2.056 -1.346 6.371 1.00 0.00 H new ATOM 0 HB2 CYS A 8 2.977 0.829 4.465 1.00 0.00 H new ATOM 0 HB3 CYS A 8 2.188 1.026 6.018 1.00 0.00 H new ATOM 0 HG CYS A 8 4.899 1.810 6.304 1.00 0.00 H new ATOM 93 N ASN A 9 1.355 -1.597 3.249 1.00 0.00 N ATOM 94 CA ASN A 9 0.261 -1.704 2.288 1.00 0.00 C ATOM 95 C ASN A 9 -0.555 -2.965 2.529 1.00 0.00 C ATOM 96 O ASN A 9 -1.735 -3.022 2.191 1.00 0.00 O ATOM 97 CB ASN A 9 0.790 -1.691 0.852 1.00 0.00 C ATOM 98 CG ASN A 9 1.186 -0.303 0.382 1.00 0.00 C ATOM 99 OD1 ASN A 9 0.967 0.700 1.220 1.00 0.00 O flip ATOM 100 ND2 ASN A 9 1.676 -0.134 -0.733 1.00 0.00 N flip ATOM 0 H ASN A 9 2.246 -1.971 2.921 1.00 0.00 H new ATOM 0 HA ASN A 9 -0.386 -0.838 2.429 1.00 0.00 H new ATOM 0 HB2 ASN A 9 1.653 -2.353 0.782 1.00 0.00 H new ATOM 0 HB3 ASN A 9 0.026 -2.091 0.185 1.00 0.00 H new ATOM 0 HD21 ASN A 9 1.829 -0.932 -1.349 1.00 0.00 H new ATOM 0 HD22 ASN A 9 1.930 0.805 -1.042 1.00 0.00 H new ATOM 107 N VAL A 10 0.074 -3.973 3.122 1.00 0.00 N ATOM 108 CA VAL A 10 -0.611 -5.221 3.428 1.00 0.00 C ATOM 109 C VAL A 10 -1.397 -5.090 4.728 1.00 0.00 C ATOM 110 O VAL A 10 -2.595 -5.379 4.773 1.00 0.00 O ATOM 111 CB VAL A 10 0.383 -6.397 3.544 1.00 0.00 C ATOM 112 CG1 VAL A 10 -0.350 -7.700 3.828 1.00 0.00 C ATOM 113 CG2 VAL A 10 1.221 -6.520 2.281 1.00 0.00 C ATOM 0 H VAL A 10 1.055 -3.950 3.400 1.00 0.00 H new ATOM 0 HA VAL A 10 -1.296 -5.429 2.606 1.00 0.00 H new ATOM 0 HB VAL A 10 1.051 -6.193 4.381 1.00 0.00 H new ATOM 0 HG11 VAL A 10 0.371 -8.514 3.905 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -0.899 -7.612 4.765 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -1.048 -7.909 3.017 1.00 0.00 H new ATOM 0 HG21 VAL A 10 1.914 -7.355 2.384 1.00 0.00 H new ATOM 0 HG22 VAL A 10 0.567 -6.695 1.426 1.00 0.00 H new ATOM 0 HG23 VAL A 10 1.783 -5.599 2.126 1.00 0.00 H new ATOM 123 N ASN A 11 -0.713 -4.646 5.780 1.00 0.00 N ATOM 124 CA ASN A 11 -1.337 -4.472 7.091 1.00 0.00 C ATOM 125 C ASN A 11 -2.361 -3.344 7.051 1.00 0.00 C ATOM 126 O ASN A 11 -3.379 -3.387 7.742 1.00 0.00 O ATOM 127 CB ASN A 11 -0.282 -4.169 8.160 1.00 0.00 C ATOM 128 CG ASN A 11 0.739 -5.282 8.337 1.00 0.00 C ATOM 129 OD1 ASN A 11 0.622 -6.339 7.549 1.00 0.00 O flip ATOM 130 ND2 ASN A 11 1.635 -5.184 9.174 1.00 0.00 N flip ATOM 0 H ASN A 11 0.276 -4.399 5.751 1.00 0.00 H new ATOM 0 HA ASN A 11 -1.841 -5.404 7.347 1.00 0.00 H new ATOM 0 HB2 ASN A 11 0.238 -3.248 7.895 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -0.782 -3.990 9.112 1.00 0.00 H new ATOM 0 HD21 ASN A 11 1.693 -4.354 9.764 1.00 0.00 H new ATOM 0 HD22 ASN A 11 2.320 -5.933 9.278 1.00 0.00 H new ATOM 137 N ASN A 12 -2.100 -2.355 6.201 1.00 0.00 N ATOM 138 CA ASN A 12 -3.010 -1.230 6.009 1.00 0.00 C ATOM 139 C ASN A 12 -3.467 -1.196 4.550 1.00 0.00 C ATOM 140 O ASN A 12 -2.866 -0.511 3.729 1.00 0.00 O ATOM 141 CB ASN A 12 -2.319 0.085 6.389 1.00 0.00 C ATOM 142 CG ASN A 12 -1.653 0.043 7.755 1.00 0.00 C ATOM 143 OD1 ASN A 12 -0.675 -0.675 7.960 1.00 0.00 O ATOM 144 ND2 ASN A 12 -2.168 0.817 8.697 1.00 0.00 N ATOM 0 H ASN A 12 -1.257 -2.310 5.629 1.00 0.00 H new ATOM 0 HA ASN A 12 -3.880 -1.352 6.654 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -1.570 0.324 5.635 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -3.054 0.890 6.375 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -1.753 0.831 9.629 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -2.980 1.399 8.491 1.00 0.00 H new ATOM 151 N PRO A 13 -4.411 -2.080 4.171 1.00 0.00 N ATOM 152 CA PRO A 13 -4.754 -2.310 2.757 1.00 0.00 C ATOM 153 C PRO A 13 -5.753 -1.318 2.163 1.00 0.00 C ATOM 154 O PRO A 13 -5.631 -0.939 1.002 1.00 0.00 O ATOM 155 CB PRO A 13 -5.350 -3.716 2.765 1.00 0.00 C ATOM 156 CG PRO A 13 -5.904 -3.894 4.135 1.00 0.00 C ATOM 157 CD PRO A 13 -5.040 -3.078 5.057 1.00 0.00 C ATOM 0 HA PRO A 13 -3.871 -2.184 2.130 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -6.128 -3.819 2.009 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -4.591 -4.467 2.546 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -6.941 -3.561 4.180 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -5.894 -4.945 4.424 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -5.631 -2.601 5.839 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -4.293 -3.696 5.555 1.00 0.00 H new ATOM 165 N HIS A 14 -6.788 -0.976 2.909 1.00 0.00 N ATOM 166 CA HIS A 14 -7.840 -0.108 2.379 1.00 0.00 C ATOM 167 C HIS A 14 -7.630 1.330 2.818 1.00 0.00 C ATOM 168 O HIS A 14 -8.198 2.259 2.249 1.00 0.00 O ATOM 169 CB HIS A 14 -9.226 -0.586 2.825 1.00 0.00 C ATOM 170 CG HIS A 14 -9.361 -0.798 4.305 1.00 0.00 C ATOM 171 ND1 HIS A 14 -8.889 -1.919 4.955 1.00 0.00 N ATOM 172 CD2 HIS A 14 -9.872 0.003 5.269 1.00 0.00 C ATOM 173 CE1 HIS A 14 -9.098 -1.790 6.254 1.00 0.00 C ATOM 174 NE2 HIS A 14 -9.695 -0.632 6.471 1.00 0.00 N ATOM 0 H HIS A 14 -6.928 -1.278 3.873 1.00 0.00 H new ATOM 0 HA HIS A 14 -7.786 -0.157 1.291 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -9.969 0.144 2.505 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -9.457 -1.520 2.314 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -10.335 0.967 5.119 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -8.826 -2.511 7.011 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -9.978 -0.270 7.382 1.00 0.00 H new ATOM 183 N ILE A 15 -6.797 1.501 3.825 1.00 0.00 N ATOM 184 CA ILE A 15 -6.504 2.811 4.363 1.00 0.00 C ATOM 185 C ILE A 15 -5.205 3.353 3.801 1.00 0.00 C ATOM 186 O ILE A 15 -4.934 4.552 3.872 1.00 0.00 O ATOM 187 CB ILE A 15 -6.383 2.779 5.900 1.00 0.00 C ATOM 188 CG1 ILE A 15 -5.569 1.567 6.389 1.00 0.00 C ATOM 189 CG2 ILE A 15 -7.757 2.795 6.544 1.00 0.00 C ATOM 190 CD1 ILE A 15 -6.378 0.302 6.585 1.00 0.00 C ATOM 0 H ILE A 15 -6.306 0.738 4.291 1.00 0.00 H new ATOM 0 HA ILE A 15 -7.334 3.456 4.075 1.00 0.00 H new ATOM 0 HB ILE A 15 -5.843 3.676 6.202 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -4.774 1.366 5.671 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -5.089 1.825 7.333 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -7.651 2.772 7.629 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -8.286 3.702 6.250 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -8.323 1.923 6.216 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -5.724 -0.499 6.930 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -7.157 0.479 7.327 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -6.837 0.013 5.639 1.00 0.00 H new ATOM 202 N CYS A 16 -4.319 2.442 3.459 1.00 0.00 N ATOM 203 CA CYS A 16 -2.960 2.816 3.126 1.00 0.00 C ATOM 204 C CYS A 16 -2.493 2.199 1.808 1.00 0.00 C ATOM 205 O CYS A 16 -1.605 2.736 1.146 1.00 0.00 O ATOM 206 CB CYS A 16 -2.048 2.393 4.273 1.00 0.00 C ATOM 207 SG CYS A 16 -0.312 2.896 4.082 1.00 0.00 S ATOM 0 H CYS A 16 -4.513 1.442 3.404 1.00 0.00 H new ATOM 0 HA CYS A 16 -2.920 3.897 2.988 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.435 2.813 5.201 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.090 1.308 4.372 1.00 0.00 H new ATOM 212 N GLY A 17 -3.062 1.060 1.440 1.00 0.00 N ATOM 213 CA GLY A 17 -2.644 0.395 0.221 1.00 0.00 C ATOM 214 C GLY A 17 -3.728 0.390 -0.831 1.00 0.00 C ATOM 215 O GLY A 17 -4.302 1.434 -1.143 1.00 0.00 O ATOM 0 H GLY A 17 -3.801 0.586 1.959 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -1.758 0.892 -0.176 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -2.358 -0.632 0.450 1.00 0.00 H new