USER MOD reduce.3.24.130724 H: found=0, std=0, add=102, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 104 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 Set 1.1: A 4 SER OG : rot 180:sc= 0.0347 USER MOD Set 1.2: A 5 HIS : no HD1:sc= -1.36 K(o=-1.3,f=-3.3!) USER MOD Single : A 1 GLY N :NH3+ -134:sc= 0.0554 (180deg=0) USER MOD Single : A 9 ASN :FLIP amide:sc= -0.0326 F(o=-1.6!,f=-0.033) USER MOD Single : A 11 ASN : amide:sc= 0.469 X(o=0.47,f=0) USER MOD Single : A 12 ASN : amide:sc= -0.791 K(o=-0.79,f=-4.9!) USER MOD Single : A 14 HIS : no HD1:sc= -1.5 K(o=-1.5,f=-3.3!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 3.343 8.730 7.442 1.00 0.00 N ATOM 2 CA GLY A 1 3.093 7.269 7.358 1.00 0.00 C ATOM 3 C GLY A 1 4.169 6.556 6.571 1.00 0.00 C ATOM 4 O GLY A 1 5.292 7.049 6.458 1.00 0.00 O ATOM 0 H1 GLY A 1 3.202 9.051 8.421 1.00 0.00 H new ATOM 0 H2 GLY A 1 4.320 8.932 7.149 1.00 0.00 H new ATOM 0 H3 GLY A 1 2.682 9.232 6.815 1.00 0.00 H new ATOM 0 HA2 GLY A 1 3.042 6.851 8.363 1.00 0.00 H new ATOM 0 HA3 GLY A 1 2.124 7.093 6.890 1.00 0.00 H new ATOM 10 N CYS A 2 3.823 5.412 5.999 1.00 0.00 N ATOM 11 CA CYS A 2 4.759 4.648 5.186 1.00 0.00 C ATOM 12 C CYS A 2 4.020 3.914 4.072 1.00 0.00 C ATOM 13 O CYS A 2 4.334 2.768 3.754 1.00 0.00 O ATOM 14 CB CYS A 2 5.539 3.654 6.056 1.00 0.00 C ATOM 15 SG CYS A 2 4.494 2.610 7.128 1.00 0.00 S ATOM 0 H CYS A 2 2.898 4.991 6.083 1.00 0.00 H new ATOM 0 HA CYS A 2 5.468 5.341 4.733 1.00 0.00 H new ATOM 0 HB2 CYS A 2 6.132 3.009 5.407 1.00 0.00 H new ATOM 0 HB3 CYS A 2 6.240 4.208 6.681 1.00 0.00 H new ATOM 20 N CYS A 3 3.033 4.583 3.470 1.00 0.00 N ATOM 21 CA CYS A 3 2.225 3.980 2.403 1.00 0.00 C ATOM 22 C CYS A 3 3.026 3.731 1.126 1.00 0.00 C ATOM 23 O CYS A 3 2.489 3.228 0.139 1.00 0.00 O ATOM 24 CB CYS A 3 1.007 4.854 2.090 1.00 0.00 C ATOM 25 SG CYS A 3 -0.332 4.711 3.316 1.00 0.00 S ATOM 0 H CYS A 3 2.773 5.542 3.702 1.00 0.00 H new ATOM 0 HA CYS A 3 1.894 3.010 2.774 1.00 0.00 H new ATOM 0 HB2 CYS A 3 1.324 5.895 2.031 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.619 4.583 1.108 1.00 0.00 H new ATOM 30 N SER A 4 4.324 3.981 1.179 1.00 0.00 N ATOM 31 CA SER A 4 5.206 3.700 0.061 1.00 0.00 C ATOM 32 C SER A 4 5.938 2.373 0.262 1.00 0.00 C ATOM 33 O SER A 4 6.965 2.115 -0.365 1.00 0.00 O ATOM 34 CB SER A 4 6.200 4.848 -0.102 1.00 0.00 C ATOM 35 OG SER A 4 6.496 5.437 1.155 1.00 0.00 O ATOM 0 H SER A 4 4.792 4.381 1.992 1.00 0.00 H new ATOM 0 HA SER A 4 4.610 3.612 -0.847 1.00 0.00 H new ATOM 0 HB2 SER A 4 7.117 4.479 -0.561 1.00 0.00 H new ATOM 0 HB3 SER A 4 5.787 5.601 -0.774 1.00 0.00 H new ATOM 0 HG SER A 4 7.135 6.169 1.031 1.00 0.00 H new ATOM 41 N HIS A 5 5.447 1.566 1.201 1.00 0.00 N ATOM 42 CA HIS A 5 6.109 0.312 1.550 1.00 0.00 C ATOM 43 C HIS A 5 5.126 -0.846 1.511 1.00 0.00 C ATOM 44 O HIS A 5 4.020 -0.739 2.043 1.00 0.00 O ATOM 45 CB HIS A 5 6.742 0.403 2.945 1.00 0.00 C ATOM 46 CG HIS A 5 7.692 1.544 3.064 1.00 0.00 C ATOM 47 ND1 HIS A 5 7.285 2.839 2.894 1.00 0.00 N ATOM 48 CD2 HIS A 5 9.033 1.588 3.223 1.00 0.00 C ATOM 49 CE1 HIS A 5 8.319 3.634 2.920 1.00 0.00 C ATOM 50 NE2 HIS A 5 9.407 2.909 3.127 1.00 0.00 N ATOM 0 H HIS A 5 4.597 1.757 1.731 1.00 0.00 H new ATOM 0 HA HIS A 5 6.894 0.134 0.815 1.00 0.00 H new ATOM 0 HB2 HIS A 5 5.955 0.509 3.692 1.00 0.00 H new ATOM 0 HB3 HIS A 5 7.266 -0.527 3.165 1.00 0.00 H new ATOM 0 HD2 HIS A 5 9.688 0.746 3.393 1.00 0.00 H new ATOM 0 HE1 HIS A 5 8.292 4.706 2.794 1.00 0.00 H new ATOM 0 HE2 HIS A 5 10.359 3.268 3.202 1.00 0.00 H new ATOM 59 N PRO A 6 5.511 -1.960 0.866 1.00 0.00 N ATOM 60 CA PRO A 6 4.659 -3.151 0.737 1.00 0.00 C ATOM 61 C PRO A 6 4.093 -3.638 2.068 1.00 0.00 C ATOM 62 O PRO A 6 2.918 -3.998 2.151 1.00 0.00 O ATOM 63 CB PRO A 6 5.601 -4.199 0.146 1.00 0.00 C ATOM 64 CG PRO A 6 6.626 -3.413 -0.593 1.00 0.00 C ATOM 65 CD PRO A 6 6.811 -2.139 0.186 1.00 0.00 C ATOM 0 HA PRO A 6 3.780 -2.944 0.127 1.00 0.00 H new ATOM 0 HB2 PRO A 6 6.056 -4.808 0.927 1.00 0.00 H new ATOM 0 HB3 PRO A 6 5.069 -4.880 -0.519 1.00 0.00 H new ATOM 0 HG2 PRO A 6 7.563 -3.965 -0.667 1.00 0.00 H new ATOM 0 HG3 PRO A 6 6.298 -3.204 -1.611 1.00 0.00 H new ATOM 0 HD2 PRO A 6 7.630 -2.221 0.901 1.00 0.00 H new ATOM 0 HD3 PRO A 6 7.041 -1.298 -0.468 1.00 0.00 H new ATOM 73 N ALA A 7 4.926 -3.643 3.102 1.00 0.00 N ATOM 74 CA ALA A 7 4.503 -4.103 4.425 1.00 0.00 C ATOM 75 C ALA A 7 3.441 -3.183 5.018 1.00 0.00 C ATOM 76 O ALA A 7 2.438 -3.644 5.557 1.00 0.00 O ATOM 77 CB ALA A 7 5.697 -4.201 5.360 1.00 0.00 C ATOM 0 H ALA A 7 5.897 -3.335 3.053 1.00 0.00 H new ATOM 0 HA ALA A 7 4.064 -5.094 4.309 1.00 0.00 H new ATOM 0 HB1 ALA A 7 5.365 -4.544 6.340 1.00 0.00 H new ATOM 0 HB2 ALA A 7 6.420 -4.908 4.954 1.00 0.00 H new ATOM 0 HB3 ALA A 7 6.164 -3.221 5.458 1.00 0.00 H new ATOM 83 N CYS A 8 3.641 -1.879 4.877 1.00 0.00 N ATOM 84 CA CYS A 8 2.670 -0.910 5.374 1.00 0.00 C ATOM 85 C CYS A 8 1.390 -0.949 4.548 1.00 0.00 C ATOM 86 O CYS A 8 0.344 -0.487 4.989 1.00 0.00 O ATOM 87 CB CYS A 8 3.245 0.505 5.349 1.00 0.00 C ATOM 88 SG CYS A 8 4.733 0.738 6.372 1.00 0.00 S ATOM 0 H CYS A 8 4.459 -1.469 4.427 1.00 0.00 H new ATOM 0 HA CYS A 8 2.439 -1.181 6.404 1.00 0.00 H new ATOM 0 HB2 CYS A 8 3.484 0.768 4.318 1.00 0.00 H new ATOM 0 HB3 CYS A 8 2.477 1.201 5.685 1.00 0.00 H new ATOM 93 N ASN A 9 1.481 -1.476 3.333 1.00 0.00 N ATOM 94 CA ASN A 9 0.325 -1.562 2.452 1.00 0.00 C ATOM 95 C ASN A 9 -0.487 -2.820 2.721 1.00 0.00 C ATOM 96 O ASN A 9 -1.659 -2.893 2.360 1.00 0.00 O ATOM 97 CB ASN A 9 0.764 -1.537 0.983 1.00 0.00 C ATOM 98 CG ASN A 9 1.247 -0.171 0.524 1.00 0.00 C ATOM 99 OD1 ASN A 9 1.037 0.851 1.343 1.00 0.00 O flip ATOM 100 ND2 ASN A 9 1.795 -0.031 -0.567 1.00 0.00 N flip ATOM 0 H ASN A 9 2.343 -1.850 2.936 1.00 0.00 H new ATOM 0 HA ASN A 9 -0.305 -0.696 2.655 1.00 0.00 H new ATOM 0 HB2 ASN A 9 1.562 -2.265 0.837 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -0.071 -1.849 0.356 1.00 0.00 H new ATOM 0 HD21 ASN A 9 1.941 -0.839 -1.172 1.00 0.00 H new ATOM 0 HD22 ASN A 9 2.104 0.893 -0.868 1.00 0.00 H new ATOM 107 N VAL A 10 0.150 -3.841 3.285 1.00 0.00 N ATOM 108 CA VAL A 10 -0.523 -5.113 3.508 1.00 0.00 C ATOM 109 C VAL A 10 -1.309 -5.102 4.819 1.00 0.00 C ATOM 110 O VAL A 10 -2.461 -5.535 4.861 1.00 0.00 O ATOM 111 CB VAL A 10 0.475 -6.297 3.460 1.00 0.00 C ATOM 112 CG1 VAL A 10 1.338 -6.383 4.710 1.00 0.00 C ATOM 113 CG2 VAL A 10 -0.253 -7.610 3.217 1.00 0.00 C ATOM 0 H VAL A 10 1.122 -3.813 3.593 1.00 0.00 H new ATOM 0 HA VAL A 10 -1.237 -5.253 2.696 1.00 0.00 H new ATOM 0 HB VAL A 10 1.147 -6.109 2.622 1.00 0.00 H new ATOM 0 HG11 VAL A 10 2.019 -7.230 4.624 1.00 0.00 H new ATOM 0 HG12 VAL A 10 1.914 -5.464 4.819 1.00 0.00 H new ATOM 0 HG13 VAL A 10 0.700 -6.517 5.584 1.00 0.00 H new ATOM 0 HG21 VAL A 10 0.469 -8.426 3.187 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -0.966 -7.785 4.023 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -0.784 -7.561 2.267 1.00 0.00 H new ATOM 123 N ASN A 11 -0.734 -4.505 5.860 1.00 0.00 N ATOM 124 CA ASN A 11 -1.441 -4.349 7.128 1.00 0.00 C ATOM 125 C ASN A 11 -2.389 -3.168 7.056 1.00 0.00 C ATOM 126 O ASN A 11 -3.220 -2.963 7.937 1.00 0.00 O ATOM 127 CB ASN A 11 -0.448 -4.142 8.263 1.00 0.00 C ATOM 128 CG ASN A 11 0.479 -5.319 8.416 1.00 0.00 C ATOM 129 OD1 ASN A 11 0.107 -6.343 8.985 1.00 0.00 O ATOM 130 ND2 ASN A 11 1.668 -5.200 7.852 1.00 0.00 N ATOM 0 H ASN A 11 0.212 -4.124 5.851 1.00 0.00 H new ATOM 0 HA ASN A 11 -2.015 -5.256 7.319 1.00 0.00 H new ATOM 0 HB2 ASN A 11 0.136 -3.241 8.075 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -0.990 -3.982 9.195 1.00 0.00 H new ATOM 0 HD21 ASN A 11 2.325 -5.980 7.877 1.00 0.00 H new ATOM 0 HD22 ASN A 11 1.929 -4.328 7.392 1.00 0.00 H new ATOM 137 N ASN A 12 -2.268 -2.404 5.980 1.00 0.00 N ATOM 138 CA ASN A 12 -3.124 -1.243 5.753 1.00 0.00 C ATOM 139 C ASN A 12 -3.573 -1.200 4.296 1.00 0.00 C ATOM 140 O ASN A 12 -3.105 -0.367 3.529 1.00 0.00 O ATOM 141 CB ASN A 12 -2.375 0.039 6.117 1.00 0.00 C ATOM 142 CG ASN A 12 -1.878 0.051 7.550 1.00 0.00 C ATOM 143 OD1 ASN A 12 -2.669 0.041 8.493 1.00 0.00 O ATOM 144 ND2 ASN A 12 -0.566 0.057 7.720 1.00 0.00 N ATOM 0 H ASN A 12 -1.581 -2.567 5.244 1.00 0.00 H new ATOM 0 HA ASN A 12 -4.007 -1.324 6.387 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -1.527 0.161 5.443 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -3.032 0.894 5.960 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -0.174 0.053 8.662 1.00 0.00 H new ATOM 0 HD22 ASN A 12 0.053 0.065 6.910 1.00 0.00 H new ATOM 151 N PRO A 13 -4.401 -2.172 3.863 1.00 0.00 N ATOM 152 CA PRO A 13 -4.771 -2.315 2.449 1.00 0.00 C ATOM 153 C PRO A 13 -5.944 -1.435 2.022 1.00 0.00 C ATOM 154 O PRO A 13 -6.070 -1.091 0.849 1.00 0.00 O ATOM 155 CB PRO A 13 -5.150 -3.792 2.345 1.00 0.00 C ATOM 156 CG PRO A 13 -5.664 -4.155 3.699 1.00 0.00 C ATOM 157 CD PRO A 13 -4.922 -3.288 4.685 1.00 0.00 C ATOM 0 HA PRO A 13 -3.957 -2.003 1.794 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -5.909 -3.952 1.579 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -4.289 -4.402 2.073 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -6.739 -3.985 3.765 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -5.495 -5.211 3.908 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -5.582 -2.928 5.474 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -4.115 -3.837 5.170 1.00 0.00 H new ATOM 165 N HIS A 14 -6.849 -1.162 2.945 1.00 0.00 N ATOM 166 CA HIS A 14 -8.069 -0.435 2.614 1.00 0.00 C ATOM 167 C HIS A 14 -7.960 1.040 2.982 1.00 0.00 C ATOM 168 O HIS A 14 -8.628 1.889 2.393 1.00 0.00 O ATOM 169 CB HIS A 14 -9.275 -1.083 3.306 1.00 0.00 C ATOM 170 CG HIS A 14 -9.111 -1.289 4.783 1.00 0.00 C ATOM 171 ND1 HIS A 14 -9.180 -0.262 5.701 1.00 0.00 N ATOM 172 CD2 HIS A 14 -8.856 -2.413 5.499 1.00 0.00 C ATOM 173 CE1 HIS A 14 -8.969 -0.741 6.914 1.00 0.00 C ATOM 174 NE2 HIS A 14 -8.772 -2.043 6.818 1.00 0.00 N ATOM 0 H HIS A 14 -6.766 -1.430 3.926 1.00 0.00 H new ATOM 0 HA HIS A 14 -8.212 -0.490 1.535 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -10.153 -0.461 3.135 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -9.471 -2.047 2.837 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -8.741 -3.412 5.105 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -8.959 -0.166 7.828 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -8.587 -2.673 7.599 1.00 0.00 H new ATOM 183 N ILE A 15 -7.079 1.344 3.918 1.00 0.00 N ATOM 184 CA ILE A 15 -6.861 2.716 4.346 1.00 0.00 C ATOM 185 C ILE A 15 -5.647 3.305 3.660 1.00 0.00 C ATOM 186 O ILE A 15 -5.646 4.456 3.237 1.00 0.00 O ATOM 187 CB ILE A 15 -6.630 2.793 5.867 1.00 0.00 C ATOM 188 CG1 ILE A 15 -5.749 1.636 6.342 1.00 0.00 C ATOM 189 CG2 ILE A 15 -7.943 2.789 6.613 1.00 0.00 C ATOM 190 CD1 ILE A 15 -5.228 1.817 7.741 1.00 0.00 C ATOM 0 H ILE A 15 -6.500 0.656 4.399 1.00 0.00 H new ATOM 0 HA ILE A 15 -7.755 3.279 4.079 1.00 0.00 H new ATOM 0 HB ILE A 15 -6.116 3.730 6.079 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -6.321 0.709 6.292 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -4.906 1.527 5.660 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -7.753 2.844 7.685 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -8.539 3.648 6.306 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -8.487 1.872 6.388 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -4.611 0.960 8.013 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -4.629 2.726 7.791 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -6.066 1.896 8.434 1.00 0.00 H new ATOM 202 N CYS A 16 -4.583 2.534 3.661 1.00 0.00 N ATOM 203 CA CYS A 16 -3.301 2.990 3.179 1.00 0.00 C ATOM 204 C CYS A 16 -3.055 2.517 1.754 1.00 0.00 C ATOM 205 O CYS A 16 -2.368 3.180 0.976 1.00 0.00 O ATOM 206 CB CYS A 16 -2.227 2.475 4.131 1.00 0.00 C ATOM 207 SG CYS A 16 -0.509 2.707 3.570 1.00 0.00 S ATOM 0 H CYS A 16 -4.583 1.571 3.997 1.00 0.00 H new ATOM 0 HA CYS A 16 -3.276 4.079 3.155 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.348 2.974 5.092 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.395 1.412 4.301 1.00 0.00 H new ATOM 212 N GLY A 17 -3.664 1.397 1.404 1.00 0.00 N ATOM 213 CA GLY A 17 -3.544 0.879 0.055 1.00 0.00 C ATOM 214 C GLY A 17 -4.752 1.216 -0.788 1.00 0.00 C ATOM 215 O GLY A 17 -4.747 1.006 -2.001 1.00 0.00 O ATOM 0 H GLY A 17 -4.241 0.835 2.029 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -2.649 1.289 -0.413 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -3.417 -0.203 0.092 1.00 0.00 H new HETATM 219 N NH2 A 18 -5.803 1.743 -0.177 1.00 0.00 N TER 222 NH2 A 18