USER MOD reduce.3.24.130724 H: found=0, std=0, add=93, rem=0, adj=3 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 8 CYS SG : rot -91:sc= 0.307 USER MOD Set 1.2: A 11 ASN : amide:sc= -0.474 K(o=-0.53,f=-2.4) USER MOD Set 1.3: A 12 ASN : amide:sc= -0.361 K(o=-0.53,f=-2.8!) USER MOD Single : A 4 SER OG : rot -49:sc= 0.222 USER MOD Single : A 5 HIS : no HD1:sc= -1.45 K(o=-1.4,f=-3.3!) USER MOD Single : A 9 ASN :FLIP amide:sc= -0.308 F(o=-2.5!,f=-0.31) USER MOD Single : A 14 HIS : no HD1:sc= -1.74 K(o=-1.7,f=-3.5!) USER MOD ----------------------------------------------------------------- ATOM 20 N CYS A 3 2.491 4.509 3.552 1.00 0.00 N ATOM 21 CA CYS A 3 1.774 3.970 2.396 1.00 0.00 C ATOM 22 C CYS A 3 2.684 3.753 1.187 1.00 0.00 C ATOM 23 O CYS A 3 2.255 3.188 0.181 1.00 0.00 O ATOM 24 CB CYS A 3 0.616 4.895 2.023 1.00 0.00 C ATOM 25 SG CYS A 3 -0.623 5.050 3.344 1.00 0.00 S ATOM 0 HA CYS A 3 1.389 2.992 2.684 1.00 0.00 H new ATOM 0 HB2 CYS A 3 1.010 5.883 1.784 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.133 4.518 1.122 1.00 0.00 H new ATOM 30 N SER A 4 3.954 4.126 1.312 1.00 0.00 N ATOM 31 CA SER A 4 4.913 3.910 0.240 1.00 0.00 C ATOM 32 C SER A 4 5.736 2.652 0.511 1.00 0.00 C ATOM 33 O SER A 4 6.873 2.529 0.058 1.00 0.00 O ATOM 34 CB SER A 4 5.829 5.132 0.093 1.00 0.00 C ATOM 35 OG SER A 4 6.538 5.102 -1.139 1.00 0.00 O ATOM 0 H SER A 4 4.339 4.577 2.142 1.00 0.00 H new ATOM 0 HA SER A 4 4.369 3.771 -0.694 1.00 0.00 H new ATOM 0 HB2 SER A 4 5.234 6.044 0.150 1.00 0.00 H new ATOM 0 HB3 SER A 4 6.537 5.160 0.922 1.00 0.00 H new ATOM 0 HG SER A 4 6.953 4.222 -1.256 1.00 0.00 H new ATOM 41 N HIS A 5 5.184 1.750 1.326 1.00 0.00 N ATOM 42 CA HIS A 5 5.900 0.544 1.727 1.00 0.00 C ATOM 43 C HIS A 5 5.011 -0.680 1.550 1.00 0.00 C ATOM 44 O HIS A 5 3.885 -0.707 2.046 1.00 0.00 O ATOM 45 CB HIS A 5 6.373 0.653 3.186 1.00 0.00 C ATOM 46 CG HIS A 5 7.218 1.861 3.422 1.00 0.00 C ATOM 47 ND1 HIS A 5 6.728 3.133 3.250 1.00 0.00 N ATOM 48 CD2 HIS A 5 8.539 1.999 3.683 1.00 0.00 C ATOM 49 CE1 HIS A 5 7.702 4.003 3.369 1.00 0.00 C ATOM 50 NE2 HIS A 5 8.817 3.345 3.641 1.00 0.00 N ATOM 0 H HIS A 5 4.246 1.834 1.718 1.00 0.00 H new ATOM 0 HA HIS A 5 6.777 0.436 1.089 1.00 0.00 H new ATOM 0 HB2 HIS A 5 5.505 0.686 3.845 1.00 0.00 H new ATOM 0 HB3 HIS A 5 6.940 -0.240 3.449 1.00 0.00 H new ATOM 0 HD2 HIS A 5 9.241 1.204 3.886 1.00 0.00 H new ATOM 0 HE1 HIS A 5 7.610 5.074 3.263 1.00 0.00 H new ATOM 0 HE2 HIS A 5 9.733 3.767 3.794 1.00 0.00 H new ATOM 59 N PRO A 6 5.480 -1.679 0.780 1.00 0.00 N ATOM 60 CA PRO A 6 4.696 -2.881 0.456 1.00 0.00 C ATOM 61 C PRO A 6 4.182 -3.624 1.687 1.00 0.00 C ATOM 62 O PRO A 6 3.047 -4.098 1.700 1.00 0.00 O ATOM 63 CB PRO A 6 5.675 -3.766 -0.331 1.00 0.00 C ATOM 64 CG PRO A 6 7.022 -3.143 -0.150 1.00 0.00 C ATOM 65 CD PRO A 6 6.782 -1.683 0.096 1.00 0.00 C ATOM 0 HA PRO A 6 3.796 -2.616 -0.099 1.00 0.00 H new ATOM 0 HB2 PRO A 6 5.664 -4.790 0.043 1.00 0.00 H new ATOM 0 HB3 PRO A 6 5.402 -3.809 -1.385 1.00 0.00 H new ATOM 0 HG2 PRO A 6 7.551 -3.597 0.688 1.00 0.00 H new ATOM 0 HG3 PRO A 6 7.641 -3.291 -1.035 1.00 0.00 H new ATOM 0 HD2 PRO A 6 7.565 -1.243 0.713 1.00 0.00 H new ATOM 0 HD3 PRO A 6 6.752 -1.115 -0.834 1.00 0.00 H new ATOM 73 N ALA A 7 5.015 -3.725 2.714 1.00 0.00 N ATOM 74 CA ALA A 7 4.629 -4.414 3.942 1.00 0.00 C ATOM 75 C ALA A 7 3.605 -3.602 4.720 1.00 0.00 C ATOM 76 O ALA A 7 2.695 -4.156 5.332 1.00 0.00 O ATOM 77 CB ALA A 7 5.844 -4.693 4.812 1.00 0.00 C ATOM 0 H ALA A 7 5.960 -3.341 2.723 1.00 0.00 H new ATOM 0 HA ALA A 7 4.177 -5.365 3.661 1.00 0.00 H new ATOM 0 HB1 ALA A 7 5.531 -5.207 5.721 1.00 0.00 H new ATOM 0 HB2 ALA A 7 6.547 -5.321 4.264 1.00 0.00 H new ATOM 0 HB3 ALA A 7 6.327 -3.752 5.075 1.00 0.00 H new ATOM 83 N CYS A 8 3.735 -2.282 4.656 1.00 0.00 N ATOM 84 CA CYS A 8 2.802 -1.387 5.333 1.00 0.00 C ATOM 85 C CYS A 8 1.446 -1.400 4.640 1.00 0.00 C ATOM 86 O CYS A 8 0.417 -1.123 5.251 1.00 0.00 O ATOM 87 CB CYS A 8 3.359 0.035 5.363 1.00 0.00 C ATOM 88 SG CYS A 8 2.338 1.225 6.293 1.00 0.00 S ATOM 0 H CYS A 8 4.477 -1.807 4.142 1.00 0.00 H new ATOM 0 HA CYS A 8 2.673 -1.739 6.357 1.00 0.00 H new ATOM 0 HB2 CYS A 8 4.357 0.012 5.800 1.00 0.00 H new ATOM 0 HB3 CYS A 8 3.468 0.391 4.339 1.00 0.00 H new ATOM 0 HG CYS A 8 1.483 1.784 5.489 1.00 0.00 H new ATOM 93 N ASN A 9 1.450 -1.749 3.362 1.00 0.00 N ATOM 94 CA ASN A 9 0.218 -1.823 2.585 1.00 0.00 C ATOM 95 C ASN A 9 -0.532 -3.120 2.866 1.00 0.00 C ATOM 96 O ASN A 9 -1.696 -3.261 2.502 1.00 0.00 O ATOM 97 CB ASN A 9 0.514 -1.706 1.087 1.00 0.00 C ATOM 98 CG ASN A 9 0.967 -0.317 0.678 1.00 0.00 C ATOM 99 OD1 ASN A 9 0.938 0.623 1.612 1.00 0.00 O flip ATOM 100 ND2 ASN A 9 1.327 -0.084 -0.473 1.00 0.00 N flip ATOM 0 H ASN A 9 2.293 -1.986 2.839 1.00 0.00 H new ATOM 0 HA ASN A 9 -0.413 -0.987 2.887 1.00 0.00 H new ATOM 0 HB2 ASN A 9 1.285 -2.428 0.817 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -0.381 -1.971 0.524 1.00 0.00 H new ATOM 0 HD21 ASN A 9 1.337 -0.833 -1.166 1.00 0.00 H new ATOM 0 HD22 ASN A 9 1.616 0.858 -0.736 1.00 0.00 H new ATOM 107 N VAL A 10 0.129 -4.060 3.533 1.00 0.00 N ATOM 108 CA VAL A 10 -0.508 -5.321 3.893 1.00 0.00 C ATOM 109 C VAL A 10 -1.429 -5.127 5.097 1.00 0.00 C ATOM 110 O VAL A 10 -2.630 -5.377 5.016 1.00 0.00 O ATOM 111 CB VAL A 10 0.538 -6.408 4.215 1.00 0.00 C ATOM 112 CG1 VAL A 10 -0.132 -7.737 4.526 1.00 0.00 C ATOM 113 CG2 VAL A 10 1.513 -6.567 3.063 1.00 0.00 C ATOM 0 H VAL A 10 1.100 -3.974 3.834 1.00 0.00 H new ATOM 0 HA VAL A 10 -1.094 -5.650 3.035 1.00 0.00 H new ATOM 0 HB VAL A 10 1.090 -6.090 5.100 1.00 0.00 H new ATOM 0 HG11 VAL A 10 0.629 -8.485 4.749 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -0.790 -7.620 5.387 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -0.716 -8.060 3.665 1.00 0.00 H new ATOM 0 HG21 VAL A 10 2.243 -7.338 3.308 1.00 0.00 H new ATOM 0 HG22 VAL A 10 0.969 -6.855 2.163 1.00 0.00 H new ATOM 0 HG23 VAL A 10 2.028 -5.622 2.889 1.00 0.00 H new ATOM 123 N ASN A 11 -0.865 -4.657 6.206 1.00 0.00 N ATOM 124 CA ASN A 11 -1.647 -4.423 7.421 1.00 0.00 C ATOM 125 C ASN A 11 -2.486 -3.148 7.301 1.00 0.00 C ATOM 126 O ASN A 11 -3.429 -2.939 8.065 1.00 0.00 O ATOM 127 CB ASN A 11 -0.723 -4.352 8.639 1.00 0.00 C ATOM 128 CG ASN A 11 0.261 -3.205 8.561 1.00 0.00 C ATOM 129 OD1 ASN A 11 -0.079 -2.063 8.851 1.00 0.00 O ATOM 130 ND2 ASN A 11 1.477 -3.498 8.135 1.00 0.00 N ATOM 0 H ASN A 11 0.126 -4.431 6.291 1.00 0.00 H new ATOM 0 HA ASN A 11 -2.333 -5.260 7.552 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -1.326 -4.247 9.541 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -0.175 -5.290 8.729 1.00 0.00 H new ATOM 0 HD21 ASN A 11 2.174 -2.760 8.037 1.00 0.00 H new ATOM 0 HD22 ASN A 11 1.718 -4.462 7.905 1.00 0.00 H new ATOM 137 N ASN A 12 -2.193 -2.352 6.274 1.00 0.00 N ATOM 138 CA ASN A 12 -2.978 -1.157 5.956 1.00 0.00 C ATOM 139 C ASN A 12 -3.385 -1.172 4.486 1.00 0.00 C ATOM 140 O ASN A 12 -2.760 -0.505 3.667 1.00 0.00 O ATOM 141 CB ASN A 12 -2.177 0.112 6.251 1.00 0.00 C ATOM 142 CG ASN A 12 -1.863 0.296 7.720 1.00 0.00 C ATOM 143 OD1 ASN A 12 -2.749 0.221 8.570 1.00 0.00 O ATOM 144 ND2 ASN A 12 -0.603 0.568 8.025 1.00 0.00 N ATOM 0 H ASN A 12 -1.410 -2.514 5.641 1.00 0.00 H new ATOM 0 HA ASN A 12 -3.872 -1.162 6.580 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -1.244 0.083 5.688 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -2.737 0.977 5.895 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -0.336 0.725 8.997 1.00 0.00 H new ATOM 0 HD22 ASN A 12 0.100 0.621 7.288 1.00 0.00 H new ATOM 151 N PRO A 13 -4.339 -2.049 4.103 1.00 0.00 N ATOM 152 CA PRO A 13 -4.666 -2.292 2.688 1.00 0.00 C ATOM 153 C PRO A 13 -5.635 -1.285 2.069 1.00 0.00 C ATOM 154 O PRO A 13 -5.496 -0.923 0.904 1.00 0.00 O ATOM 155 CB PRO A 13 -5.299 -3.684 2.710 1.00 0.00 C ATOM 156 CG PRO A 13 -5.881 -3.830 4.074 1.00 0.00 C ATOM 157 CD PRO A 13 -5.021 -3.008 4.999 1.00 0.00 C ATOM 0 HA PRO A 13 -3.772 -2.199 2.071 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -6.067 -3.779 1.942 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -4.556 -4.457 2.515 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -6.914 -3.482 4.094 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -5.891 -4.876 4.381 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -5.622 -2.494 5.750 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -4.305 -3.631 5.535 1.00 0.00 H new ATOM 165 N HIS A 14 -6.686 -0.943 2.792 1.00 0.00 N ATOM 166 CA HIS A 14 -7.759 -0.131 2.218 1.00 0.00 C ATOM 167 C HIS A 14 -7.608 1.341 2.571 1.00 0.00 C ATOM 168 O HIS A 14 -8.170 2.211 1.907 1.00 0.00 O ATOM 169 CB HIS A 14 -9.119 -0.651 2.690 1.00 0.00 C ATOM 170 CG HIS A 14 -9.240 -0.805 4.180 1.00 0.00 C ATOM 171 ND1 HIS A 14 -9.317 0.264 5.048 1.00 0.00 N ATOM 172 CD2 HIS A 14 -9.269 -1.915 4.956 1.00 0.00 C ATOM 173 CE1 HIS A 14 -9.379 -0.182 6.290 1.00 0.00 C ATOM 174 NE2 HIS A 14 -9.354 -1.501 6.263 1.00 0.00 N ATOM 0 H HIS A 14 -6.825 -1.208 3.767 1.00 0.00 H new ATOM 0 HA HIS A 14 -7.694 -0.216 1.133 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -9.896 0.030 2.343 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -9.309 -1.616 2.220 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -9.232 -2.938 4.611 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -9.440 0.430 7.178 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -9.392 -2.113 7.078 1.00 0.00 H new ATOM 183 N ILE A 15 -6.832 1.611 3.601 1.00 0.00 N ATOM 184 CA ILE A 15 -6.587 2.971 4.052 1.00 0.00 C ATOM 185 C ILE A 15 -5.260 3.487 3.530 1.00 0.00 C ATOM 186 O ILE A 15 -5.031 4.695 3.469 1.00 0.00 O ATOM 187 CB ILE A 15 -6.537 3.038 5.584 1.00 0.00 C ATOM 188 CG1 ILE A 15 -5.811 1.809 6.134 1.00 0.00 C ATOM 189 CG2 ILE A 15 -7.927 3.147 6.176 1.00 0.00 C ATOM 190 CD1 ILE A 15 -5.332 1.979 7.542 1.00 0.00 C ATOM 0 H ILE A 15 -6.353 0.897 4.150 1.00 0.00 H new ATOM 0 HA ILE A 15 -7.405 3.582 3.671 1.00 0.00 H new ATOM 0 HB ILE A 15 -5.987 3.934 5.871 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -6.481 0.950 6.088 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -4.959 1.583 5.493 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -7.857 3.192 7.263 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -8.410 4.051 5.805 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -8.515 2.276 5.886 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -4.827 1.069 7.867 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -4.637 2.817 7.591 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -6.183 2.174 8.195 1.00 0.00 H new ATOM 202 N CYS A 16 -4.322 2.569 3.391 1.00 0.00 N ATOM 203 CA CYS A 16 -2.947 2.940 3.125 1.00 0.00 C ATOM 204 C CYS A 16 -2.394 2.204 1.905 1.00 0.00 C ATOM 205 O CYS A 16 -1.321 2.531 1.400 1.00 0.00 O ATOM 206 CB CYS A 16 -2.119 2.620 4.367 1.00 0.00 C ATOM 207 SG CYS A 16 -0.432 3.299 4.356 1.00 0.00 S ATOM 0 H CYS A 16 -4.487 1.565 3.458 1.00 0.00 H new ATOM 0 HA CYS A 16 -2.897 4.006 2.901 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.643 3.001 5.244 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.059 1.537 4.477 1.00 0.00 H new ATOM 212 N GLY A 17 -3.111 1.185 1.459 1.00 0.00 N ATOM 213 CA GLY A 17 -2.641 0.393 0.337 1.00 0.00 C ATOM 214 C GLY A 17 -3.304 0.783 -0.962 1.00 0.00 C ATOM 215 O GLY A 17 -2.633 1.197 -1.907 1.00 0.00 O ATOM 0 H GLY A 17 -4.006 0.891 1.850 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -1.562 0.510 0.240 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -2.831 -0.662 0.536 1.00 0.00 H new