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 8 CYS SG : rot -84:sc= 0.416 USER MOD Set 1.2: A 12 ASN : amide:sc= 0.102 K(o=0.52,f=-2.1!) USER MOD Single : A 4 SER OG : rot -46:sc= 0.187 USER MOD Single : A 5 HIS : no HD1:sc= -1.18 K(o=-1.2,f=-2.6!) USER MOD Single : A 9 ASN :FLIP amide:sc= -0.0339 F(o=-2.6!,f=-0.034) USER MOD Single : A 11 ASN :FLIP amide:sc= -0.106 F(o=-2.1!,f=-0.11) USER MOD Single : A 14 HIS : no HD1:sc= -1.27 K(o=-1.3,f=-2.6!) USER MOD ----------------------------------------------------------------- ATOM 20 N CYS A 3 2.741 4.533 3.495 1.00 0.00 N ATOM 21 CA CYS A 3 2.082 3.971 2.315 1.00 0.00 C ATOM 22 C CYS A 3 3.038 3.814 1.133 1.00 0.00 C ATOM 23 O CYS A 3 2.633 3.368 0.061 1.00 0.00 O ATOM 24 CB CYS A 3 0.887 4.835 1.914 1.00 0.00 C ATOM 25 SG CYS A 3 -0.470 4.804 3.128 1.00 0.00 S ATOM 0 HA CYS A 3 1.736 2.973 2.586 1.00 0.00 H new ATOM 0 HB2 CYS A 3 1.221 5.864 1.780 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.509 4.494 0.950 1.00 0.00 H new ATOM 30 N SER A 4 4.320 4.063 1.362 1.00 0.00 N ATOM 31 CA SER A 4 5.327 3.851 0.337 1.00 0.00 C ATOM 32 C SER A 4 6.027 2.512 0.558 1.00 0.00 C ATOM 33 O SER A 4 7.120 2.276 0.044 1.00 0.00 O ATOM 34 CB SER A 4 6.347 4.997 0.352 1.00 0.00 C ATOM 35 OG SER A 4 7.112 5.019 -0.843 1.00 0.00 O ATOM 0 H SER A 4 4.685 4.412 2.248 1.00 0.00 H new ATOM 0 HA SER A 4 4.840 3.833 -0.638 1.00 0.00 H new ATOM 0 HB2 SER A 4 5.828 5.948 0.472 1.00 0.00 H new ATOM 0 HB3 SER A 4 7.010 4.886 1.210 1.00 0.00 H new ATOM 0 HG SER A 4 7.420 4.112 -1.051 1.00 0.00 H new ATOM 41 N HIS A 5 5.429 1.660 1.392 1.00 0.00 N ATOM 42 CA HIS A 5 6.050 0.388 1.752 1.00 0.00 C ATOM 43 C HIS A 5 5.070 -0.756 1.562 1.00 0.00 C ATOM 44 O HIS A 5 3.923 -0.669 2.000 1.00 0.00 O ATOM 45 CB HIS A 5 6.544 0.412 3.205 1.00 0.00 C ATOM 46 CG HIS A 5 7.458 1.560 3.472 1.00 0.00 C ATOM 47 ND1 HIS A 5 7.023 2.855 3.394 1.00 0.00 N ATOM 48 CD2 HIS A 5 8.794 1.622 3.674 1.00 0.00 C ATOM 49 CE1 HIS A 5 8.040 3.669 3.510 1.00 0.00 C ATOM 50 NE2 HIS A 5 9.138 2.952 3.691 1.00 0.00 N ATOM 0 H HIS A 5 4.522 1.827 1.827 1.00 0.00 H new ATOM 0 HA HIS A 5 6.906 0.236 1.095 1.00 0.00 H new ATOM 0 HB2 HIS A 5 5.688 0.468 3.877 1.00 0.00 H new ATOM 0 HB3 HIS A 5 7.062 -0.521 3.426 1.00 0.00 H new ATOM 0 HD2 HIS A 5 9.464 0.784 3.798 1.00 0.00 H new ATOM 0 HE1 HIS A 5 7.992 4.747 3.466 1.00 0.00 H new ATOM 0 HE2 HIS A 5 10.079 3.324 3.821 1.00 0.00 H new ATOM 59 N PRO A 6 5.510 -1.843 0.906 1.00 0.00 N ATOM 60 CA PRO A 6 4.662 -3.015 0.642 1.00 0.00 C ATOM 61 C PRO A 6 4.050 -3.604 1.907 1.00 0.00 C ATOM 62 O PRO A 6 2.856 -3.887 1.950 1.00 0.00 O ATOM 63 CB PRO A 6 5.622 -4.021 0.003 1.00 0.00 C ATOM 64 CG PRO A 6 6.723 -3.196 -0.563 1.00 0.00 C ATOM 65 CD PRO A 6 6.866 -2.013 0.352 1.00 0.00 C ATOM 0 HA PRO A 6 3.811 -2.753 0.014 1.00 0.00 H new ATOM 0 HB2 PRO A 6 5.999 -4.730 0.740 1.00 0.00 H new ATOM 0 HB3 PRO A 6 5.125 -4.602 -0.774 1.00 0.00 H new ATOM 0 HG2 PRO A 6 7.651 -3.765 -0.613 1.00 0.00 H new ATOM 0 HG3 PRO A 6 6.489 -2.878 -1.579 1.00 0.00 H new ATOM 0 HD2 PRO A 6 7.600 -2.198 1.136 1.00 0.00 H new ATOM 0 HD3 PRO A 6 7.194 -1.125 -0.188 1.00 0.00 H new ATOM 73 N ALA A 7 4.875 -3.786 2.934 1.00 0.00 N ATOM 74 CA ALA A 7 4.410 -4.354 4.200 1.00 0.00 C ATOM 75 C ALA A 7 3.360 -3.465 4.856 1.00 0.00 C ATOM 76 O ALA A 7 2.360 -3.952 5.381 1.00 0.00 O ATOM 77 CB ALA A 7 5.581 -4.578 5.146 1.00 0.00 C ATOM 0 H ALA A 7 5.867 -3.550 2.917 1.00 0.00 H new ATOM 0 HA ALA A 7 3.945 -5.316 3.982 1.00 0.00 H new ATOM 0 HB1 ALA A 7 5.217 -5.001 6.082 1.00 0.00 H new ATOM 0 HB2 ALA A 7 6.291 -5.267 4.689 1.00 0.00 H new ATOM 0 HB3 ALA A 7 6.075 -3.627 5.345 1.00 0.00 H new ATOM 83 N CYS A 8 3.572 -2.158 4.788 1.00 0.00 N ATOM 84 CA CYS A 8 2.626 -1.204 5.357 1.00 0.00 C ATOM 85 C CYS A 8 1.330 -1.181 4.550 1.00 0.00 C ATOM 86 O CYS A 8 0.259 -0.907 5.087 1.00 0.00 O ATOM 87 CB CYS A 8 3.243 0.192 5.398 1.00 0.00 C ATOM 88 SG CYS A 8 2.230 1.445 6.254 1.00 0.00 S ATOM 0 H CYS A 8 4.388 -1.734 4.346 1.00 0.00 H new ATOM 0 HA CYS A 8 2.394 -1.518 6.374 1.00 0.00 H new ATOM 0 HB2 CYS A 8 4.214 0.131 5.889 1.00 0.00 H new ATOM 0 HB3 CYS A 8 3.423 0.526 4.376 1.00 0.00 H new ATOM 0 HG CYS A 8 1.344 1.923 5.431 1.00 0.00 H new ATOM 93 N ASN A 9 1.425 -1.515 3.266 1.00 0.00 N ATOM 94 CA ASN A 9 0.248 -1.575 2.399 1.00 0.00 C ATOM 95 C ASN A 9 -0.547 -2.849 2.651 1.00 0.00 C ATOM 96 O ASN A 9 -1.749 -2.895 2.401 1.00 0.00 O ATOM 97 CB ASN A 9 0.645 -1.500 0.922 1.00 0.00 C ATOM 98 CG ASN A 9 1.122 -0.123 0.499 1.00 0.00 C ATOM 99 OD1 ASN A 9 1.043 0.842 1.403 1.00 0.00 O flip ATOM 100 ND2 ASN A 9 1.558 0.071 -0.636 1.00 0.00 N flip ATOM 0 H ASN A 9 2.303 -1.748 2.802 1.00 0.00 H new ATOM 0 HA ASN A 9 -0.377 -0.714 2.637 1.00 0.00 H new ATOM 0 HB2 ASN A 9 1.434 -2.226 0.728 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -0.209 -1.786 0.308 1.00 0.00 H new ATOM 0 HD21 ASN A 9 1.603 -0.699 -1.304 1.00 0.00 H new ATOM 0 HD22 ASN A 9 1.875 1.002 -0.909 1.00 0.00 H new ATOM 107 N VAL A 10 0.121 -3.873 3.172 1.00 0.00 N ATOM 108 CA VAL A 10 -0.542 -5.127 3.505 1.00 0.00 C ATOM 109 C VAL A 10 -1.321 -4.982 4.810 1.00 0.00 C ATOM 110 O VAL A 10 -2.502 -5.323 4.880 1.00 0.00 O ATOM 111 CB VAL A 10 0.472 -6.283 3.639 1.00 0.00 C ATOM 112 CG1 VAL A 10 -0.225 -7.582 4.001 1.00 0.00 C ATOM 113 CG2 VAL A 10 1.258 -6.457 2.353 1.00 0.00 C ATOM 0 H VAL A 10 1.121 -3.858 3.372 1.00 0.00 H new ATOM 0 HA VAL A 10 -1.228 -5.363 2.692 1.00 0.00 H new ATOM 0 HB VAL A 10 1.163 -6.027 4.443 1.00 0.00 H new ATOM 0 HG11 VAL A 10 0.513 -8.379 4.089 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -0.745 -7.463 4.951 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -0.944 -7.838 3.223 1.00 0.00 H new ATOM 0 HG21 VAL A 10 1.967 -7.277 2.468 1.00 0.00 H new ATOM 0 HG22 VAL A 10 0.573 -6.682 1.536 1.00 0.00 H new ATOM 0 HG23 VAL A 10 1.799 -5.537 2.130 1.00 0.00 H new ATOM 123 N ASN A 11 -0.648 -4.479 5.840 1.00 0.00 N ATOM 124 CA ASN A 11 -1.271 -4.289 7.151 1.00 0.00 C ATOM 125 C ASN A 11 -2.309 -3.175 7.099 1.00 0.00 C ATOM 126 O ASN A 11 -3.296 -3.195 7.831 1.00 0.00 O ATOM 127 CB ASN A 11 -0.215 -3.966 8.215 1.00 0.00 C ATOM 128 CG ASN A 11 0.770 -5.103 8.452 1.00 0.00 C ATOM 129 OD1 ASN A 11 0.689 -6.153 7.647 1.00 0.00 O flip ATOM 130 ND2 ASN A 11 1.612 -5.026 9.346 1.00 0.00 N flip ATOM 0 H ASN A 11 0.330 -4.194 5.795 1.00 0.00 H new ATOM 0 HA ASN A 11 -1.768 -5.221 7.422 1.00 0.00 H new ATOM 0 HB2 ASN A 11 0.335 -3.075 7.912 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -0.716 -3.727 9.153 1.00 0.00 H new ATOM 0 HD21 ASN A 11 1.644 -4.202 9.946 1.00 0.00 H new ATOM 0 HD22 ASN A 11 2.278 -5.786 9.487 1.00 0.00 H new ATOM 137 N ASN A 12 -2.104 -2.237 6.188 1.00 0.00 N ATOM 138 CA ASN A 12 -3.044 -1.142 5.976 1.00 0.00 C ATOM 139 C ASN A 12 -3.516 -1.150 4.524 1.00 0.00 C ATOM 140 O ASN A 12 -2.941 -0.466 3.686 1.00 0.00 O ATOM 141 CB ASN A 12 -2.381 0.191 6.320 1.00 0.00 C ATOM 142 CG ASN A 12 -1.893 0.242 7.755 1.00 0.00 C ATOM 143 OD1 ASN A 12 -2.676 0.083 8.693 1.00 0.00 O ATOM 144 ND2 ASN A 12 -0.598 0.455 7.936 1.00 0.00 N ATOM 0 H ASN A 12 -1.288 -2.211 5.577 1.00 0.00 H new ATOM 0 HA ASN A 12 -3.908 -1.273 6.628 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -1.540 0.360 5.647 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -3.091 1.001 6.152 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -0.214 0.492 8.880 1.00 0.00 H new ATOM 0 HD22 ASN A 12 0.015 0.582 7.131 1.00 0.00 H new ATOM 151 N PRO A 13 -4.441 -2.070 4.175 1.00 0.00 N ATOM 152 CA PRO A 13 -4.795 -2.332 2.771 1.00 0.00 C ATOM 153 C PRO A 13 -5.898 -1.438 2.206 1.00 0.00 C ATOM 154 O PRO A 13 -5.877 -1.097 1.026 1.00 0.00 O ATOM 155 CB PRO A 13 -5.255 -3.788 2.802 1.00 0.00 C ATOM 156 CG PRO A 13 -5.804 -3.994 4.173 1.00 0.00 C ATOM 157 CD PRO A 13 -5.037 -3.072 5.086 1.00 0.00 C ATOM 0 HA PRO A 13 -3.948 -2.126 2.116 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -6.012 -3.978 2.042 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -4.426 -4.467 2.603 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -6.870 -3.769 4.201 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -5.689 -5.032 4.485 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -5.692 -2.603 5.820 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -4.270 -3.610 5.642 1.00 0.00 H new ATOM 165 N HIS A 14 -6.905 -1.145 3.009 1.00 0.00 N ATOM 166 CA HIS A 14 -8.068 -0.398 2.528 1.00 0.00 C ATOM 167 C HIS A 14 -7.967 1.074 2.892 1.00 0.00 C ATOM 168 O HIS A 14 -8.759 1.903 2.439 1.00 0.00 O ATOM 169 CB HIS A 14 -9.352 -1.001 3.107 1.00 0.00 C ATOM 170 CG HIS A 14 -9.377 -1.073 4.606 1.00 0.00 C ATOM 171 ND1 HIS A 14 -9.578 0.027 5.415 1.00 0.00 N ATOM 172 CD2 HIS A 14 -9.200 -2.123 5.444 1.00 0.00 C ATOM 173 CE1 HIS A 14 -9.519 -0.342 6.681 1.00 0.00 C ATOM 174 NE2 HIS A 14 -9.291 -1.642 6.727 1.00 0.00 N ATOM 0 H HIS A 14 -6.947 -1.408 3.993 1.00 0.00 H new ATOM 0 HA HIS A 14 -8.095 -0.472 1.441 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -10.203 -0.409 2.769 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -9.482 -2.005 2.704 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -9.021 -3.148 5.156 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -9.637 0.309 7.535 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -9.198 -2.198 7.577 1.00 0.00 H new ATOM 183 N ILE A 15 -6.988 1.386 3.715 1.00 0.00 N ATOM 184 CA ILE A 15 -6.748 2.746 4.155 1.00 0.00 C ATOM 185 C ILE A 15 -5.491 3.300 3.513 1.00 0.00 C ATOM 186 O ILE A 15 -5.382 4.497 3.251 1.00 0.00 O ATOM 187 CB ILE A 15 -6.569 2.798 5.684 1.00 0.00 C ATOM 188 CG1 ILE A 15 -5.824 1.557 6.174 1.00 0.00 C ATOM 189 CG2 ILE A 15 -7.906 2.925 6.382 1.00 0.00 C ATOM 190 CD1 ILE A 15 -5.412 1.633 7.616 1.00 0.00 C ATOM 0 H ILE A 15 -6.335 0.703 4.099 1.00 0.00 H new ATOM 0 HA ILE A 15 -7.611 3.343 3.861 1.00 0.00 H new ATOM 0 HB ILE A 15 -5.976 3.680 5.928 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -6.459 0.683 6.032 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -4.937 1.410 5.559 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -7.752 2.960 7.460 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -8.401 3.840 6.057 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -8.530 2.067 6.132 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -4.889 0.718 7.894 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -4.751 2.487 7.761 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -6.297 1.749 8.242 1.00 0.00 H new ATOM 202 N CYS A 16 -4.483 2.450 3.444 1.00 0.00 N ATOM 203 CA CYS A 16 -3.156 2.880 3.050 1.00 0.00 C ATOM 204 C CYS A 16 -2.728 2.243 1.730 1.00 0.00 C ATOM 205 O CYS A 16 -1.918 2.805 0.989 1.00 0.00 O ATOM 206 CB CYS A 16 -2.185 2.521 4.172 1.00 0.00 C ATOM 207 SG CYS A 16 -0.436 2.894 3.823 1.00 0.00 S ATOM 0 H CYS A 16 -4.559 1.455 3.657 1.00 0.00 H new ATOM 0 HA CYS A 16 -3.157 3.958 2.888 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.482 3.055 5.074 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.278 1.456 4.387 1.00 0.00 H new ATOM 212 N GLY A 17 -3.271 1.073 1.437 1.00 0.00 N ATOM 213 CA GLY A 17 -2.915 0.379 0.215 1.00 0.00 C ATOM 214 C GLY A 17 -3.941 0.576 -0.879 1.00 0.00 C ATOM 215 O GLY A 17 -4.884 1.350 -0.713 1.00 0.00 O ATOM 0 H GLY A 17 -3.952 0.590 2.022 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -1.945 0.734 -0.132 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -2.809 -0.686 0.423 1.00 0.00 H new