USER MOD reduce.3.24.130724 H: found=0, std=0, add=80, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 79 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 ASN : amide:sc= -0.438 X(o=0.76,f=0.9) USER MOD Set 1.2: A 12 SER OG : rot 86:sc= 1.2 USER MOD Single : A 1 GLU N :NH3+ 174:sc= -0.66 (180deg=-0.726) USER MOD Single : A 10 HIS : no HD1:sc= -0.357 K(o=-0.36,f=-1.1) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 5.335 -2.232 3.205 1.00 0.00 N ATOM 2 CA GLU A 1 5.672 -3.642 3.555 1.00 0.00 C ATOM 3 C GLU A 1 5.208 -4.598 2.448 1.00 0.00 C ATOM 4 O GLU A 1 5.874 -5.567 2.142 1.00 0.00 O ATOM 5 CB GLU A 1 4.990 -4.032 4.892 1.00 0.00 C ATOM 6 CG GLU A 1 3.451 -3.847 4.802 1.00 0.00 C ATOM 7 CD GLU A 1 2.797 -4.212 6.144 1.00 0.00 C ATOM 8 OE1 GLU A 1 3.071 -3.502 7.098 1.00 0.00 O ATOM 9 OE2 GLU A 1 2.055 -5.182 6.142 1.00 0.00 O ATOM 0 H1 GLU A 1 5.563 -1.611 4.007 1.00 0.00 H new ATOM 0 H2 GLU A 1 5.886 -1.940 2.373 1.00 0.00 H new ATOM 0 H3 GLU A 1 4.320 -2.161 2.990 1.00 0.00 H new ATOM 0 HA GLU A 1 6.754 -3.721 3.660 1.00 0.00 H new ATOM 0 HB2 GLU A 1 5.222 -5.069 5.135 1.00 0.00 H new ATOM 0 HB3 GLU A 1 5.388 -3.419 5.701 1.00 0.00 H new ATOM 0 HG2 GLU A 1 3.215 -2.815 4.542 1.00 0.00 H new ATOM 0 HG3 GLU A 1 3.047 -4.476 4.009 1.00 0.00 H new ATOM 18 N CYS A 2 4.068 -4.282 1.886 1.00 0.00 N ATOM 19 CA CYS A 2 3.475 -5.110 0.793 1.00 0.00 C ATOM 20 C CYS A 2 2.209 -4.507 0.233 1.00 0.00 C ATOM 21 O CYS A 2 2.124 -4.053 -0.891 1.00 0.00 O ATOM 22 CB CYS A 2 3.049 -6.539 1.261 1.00 0.00 C ATOM 23 SG CYS A 2 1.700 -7.326 0.320 1.00 0.00 S ATOM 0 H CYS A 2 3.512 -3.467 2.145 1.00 0.00 H new ATOM 0 HA CYS A 2 4.275 -5.154 0.054 1.00 0.00 H new ATOM 0 HB2 CYS A 2 3.923 -7.189 1.216 1.00 0.00 H new ATOM 0 HB3 CYS A 2 2.749 -6.481 2.307 1.00 0.00 H new ATOM 28 N CYS A 3 1.264 -4.557 1.126 1.00 0.00 N ATOM 29 CA CYS A 3 -0.099 -4.073 0.867 1.00 0.00 C ATOM 30 C CYS A 3 -0.739 -3.434 2.097 1.00 0.00 C ATOM 31 O CYS A 3 -1.626 -2.613 1.956 1.00 0.00 O ATOM 32 CB CYS A 3 -0.753 -5.347 0.351 1.00 0.00 C ATOM 33 SG CYS A 3 -0.107 -6.863 1.130 1.00 0.00 S ATOM 0 H CYS A 3 1.398 -4.933 2.065 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.186 -3.249 0.159 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.828 -5.289 0.523 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.605 -5.411 -0.727 1.00 0.00 H new ATOM 38 N ASN A 4 -0.280 -3.823 3.264 1.00 0.00 N ATOM 39 CA ASN A 4 -0.839 -3.252 4.522 1.00 0.00 C ATOM 40 C ASN A 4 0.203 -2.515 5.396 1.00 0.00 C ATOM 41 O ASN A 4 0.331 -2.801 6.572 1.00 0.00 O ATOM 42 CB ASN A 4 -1.478 -4.431 5.262 1.00 0.00 C ATOM 43 CG ASN A 4 -2.418 -3.930 6.368 1.00 0.00 C ATOM 44 OD1 ASN A 4 -2.063 -3.875 7.528 1.00 0.00 O ATOM 45 ND2 ASN A 4 -3.625 -3.555 6.048 1.00 0.00 N ATOM 0 H ASN A 4 0.460 -4.513 3.395 1.00 0.00 H new ATOM 0 HA ASN A 4 -1.565 -2.474 4.287 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -2.034 -5.051 4.558 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -0.700 -5.060 5.696 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -4.263 -3.219 6.770 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -3.932 -3.598 5.076 1.00 0.00 H new ATOM 52 N PRO A 5 0.923 -1.580 4.816 1.00 0.00 N ATOM 53 CA PRO A 5 1.738 -0.599 5.584 1.00 0.00 C ATOM 54 C PRO A 5 0.757 0.448 6.115 1.00 0.00 C ATOM 55 O PRO A 5 0.490 0.518 7.299 1.00 0.00 O ATOM 56 CB PRO A 5 2.733 -0.039 4.590 1.00 0.00 C ATOM 57 CG PRO A 5 2.137 -0.303 3.195 1.00 0.00 C ATOM 58 CD PRO A 5 1.043 -1.350 3.346 1.00 0.00 C ATOM 0 HA PRO A 5 2.285 -1.006 6.434 1.00 0.00 H new ATOM 0 HB2 PRO A 5 2.888 1.028 4.752 1.00 0.00 H new ATOM 0 HB3 PRO A 5 3.704 -0.522 4.697 1.00 0.00 H new ATOM 0 HG2 PRO A 5 1.730 0.616 2.773 1.00 0.00 H new ATOM 0 HG3 PRO A 5 2.909 -0.654 2.510 1.00 0.00 H new ATOM 0 HD2 PRO A 5 0.101 -0.999 2.924 1.00 0.00 H new ATOM 0 HD3 PRO A 5 1.304 -2.270 2.823 1.00 0.00 H new ATOM 66 N ALA A 6 0.261 1.212 5.175 1.00 0.00 N ATOM 67 CA ALA A 6 -0.717 2.311 5.432 1.00 0.00 C ATOM 68 C ALA A 6 -0.980 3.083 4.141 1.00 0.00 C ATOM 69 O ALA A 6 -1.332 4.243 4.167 1.00 0.00 O ATOM 70 CB ALA A 6 -0.167 3.290 6.506 1.00 0.00 C ATOM 0 H ALA A 6 0.509 1.111 4.191 1.00 0.00 H new ATOM 0 HA ALA A 6 -1.645 1.868 5.794 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -0.893 4.084 6.680 1.00 0.00 H new ATOM 0 HB2 ALA A 6 0.009 2.749 7.436 1.00 0.00 H new ATOM 0 HB3 ALA A 6 0.769 3.725 6.157 1.00 0.00 H new ATOM 76 N CYS A 7 -0.807 2.386 3.047 1.00 0.00 N ATOM 77 CA CYS A 7 -1.003 2.962 1.673 1.00 0.00 C ATOM 78 C CYS A 7 -0.228 4.292 1.618 1.00 0.00 C ATOM 79 O CYS A 7 -0.679 5.283 1.073 1.00 0.00 O ATOM 80 CB CYS A 7 -2.494 3.211 1.436 1.00 0.00 C ATOM 81 SG CYS A 7 -2.980 3.673 -0.243 1.00 0.00 S ATOM 0 H CYS A 7 -0.528 1.405 3.046 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.641 2.279 0.904 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.038 2.308 1.712 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -2.820 4.000 2.114 1.00 0.00 H new ATOM 86 N GLY A 8 0.940 4.239 2.208 1.00 0.00 N ATOM 87 CA GLY A 8 1.842 5.424 2.276 1.00 0.00 C ATOM 88 C GLY A 8 1.521 6.059 3.635 1.00 0.00 C ATOM 89 O GLY A 8 2.388 6.241 4.467 1.00 0.00 O ATOM 0 H GLY A 8 1.313 3.402 2.656 1.00 0.00 H new ATOM 0 HA2 GLY A 8 2.890 5.132 2.210 1.00 0.00 H new ATOM 0 HA3 GLY A 8 1.652 6.117 1.457 1.00 0.00 H new ATOM 93 N ARG A 9 0.255 6.364 3.786 1.00 0.00 N ATOM 94 CA ARG A 9 -0.303 6.990 5.029 1.00 0.00 C ATOM 95 C ARG A 9 -1.828 7.195 4.893 1.00 0.00 C ATOM 96 O ARG A 9 -2.447 7.814 5.737 1.00 0.00 O ATOM 97 CB ARG A 9 0.376 8.359 5.272 1.00 0.00 C ATOM 98 CG ARG A 9 0.165 9.290 4.051 1.00 0.00 C ATOM 99 CD ARG A 9 0.859 10.634 4.302 1.00 0.00 C ATOM 100 NE ARG A 9 0.627 11.499 3.106 1.00 0.00 N ATOM 101 CZ ARG A 9 1.104 12.718 3.038 1.00 0.00 C ATOM 102 NH1 ARG A 9 1.804 13.214 4.025 1.00 0.00 N ATOM 103 NH2 ARG A 9 0.860 13.412 1.962 1.00 0.00 N ATOM 0 H ARG A 9 -0.446 6.197 3.065 1.00 0.00 H new ATOM 0 HA ARG A 9 -0.108 6.326 5.871 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -0.037 8.823 6.167 1.00 0.00 H new ATOM 0 HB3 ARG A 9 1.442 8.217 5.450 1.00 0.00 H new ATOM 0 HG2 ARG A 9 0.568 8.824 3.152 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -0.900 9.446 3.880 1.00 0.00 H new ATOM 0 HD2 ARG A 9 0.460 11.108 5.199 1.00 0.00 H new ATOM 0 HD3 ARG A 9 1.927 10.488 4.466 1.00 0.00 H new ATOM 0 HE ARG A 9 0.085 11.132 2.324 1.00 0.00 H new ATOM 0 HH11 ARG A 9 1.983 12.651 4.857 1.00 0.00 H new ATOM 0 HH12 ARG A 9 2.171 14.164 3.963 1.00 0.00 H new ATOM 0 HH21 ARG A 9 0.312 13.003 1.205 1.00 0.00 H new ATOM 0 HH22 ARG A 9 1.217 14.364 1.877 1.00 0.00 H new ATOM 117 N HIS A 10 -2.385 6.662 3.833 1.00 0.00 N ATOM 118 CA HIS A 10 -3.854 6.789 3.573 1.00 0.00 C ATOM 119 C HIS A 10 -4.708 5.752 4.314 1.00 0.00 C ATOM 120 O HIS A 10 -5.689 6.106 4.938 1.00 0.00 O ATOM 121 CB HIS A 10 -4.084 6.661 2.055 1.00 0.00 C ATOM 122 CG HIS A 10 -3.180 7.652 1.301 1.00 0.00 C ATOM 123 ND1 HIS A 10 -2.575 8.666 1.827 1.00 0.00 N ATOM 124 CD2 HIS A 10 -2.815 7.693 -0.033 1.00 0.00 C ATOM 125 CE1 HIS A 10 -1.894 9.290 0.919 1.00 0.00 C ATOM 126 NE2 HIS A 10 -2.014 8.718 -0.254 1.00 0.00 N ATOM 0 H HIS A 10 -1.875 6.135 3.124 1.00 0.00 H new ATOM 0 HA HIS A 10 -4.171 7.761 3.951 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -3.871 5.642 1.731 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -5.130 6.858 1.819 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -3.139 6.988 -0.784 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -1.300 10.173 1.106 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -1.586 9.000 -1.136 1.00 0.00 H new ATOM 134 N TYR A 11 -4.309 4.508 4.228 1.00 0.00 N ATOM 135 CA TYR A 11 -5.050 3.406 4.895 1.00 0.00 C ATOM 136 C TYR A 11 -4.251 2.094 4.913 1.00 0.00 C ATOM 137 O TYR A 11 -3.871 1.637 5.971 1.00 0.00 O ATOM 138 CB TYR A 11 -6.395 3.189 4.158 1.00 0.00 C ATOM 139 CG TYR A 11 -7.172 2.032 4.807 1.00 0.00 C ATOM 140 CD1 TYR A 11 -7.876 2.225 5.979 1.00 0.00 C ATOM 141 CD2 TYR A 11 -7.173 0.777 4.224 1.00 0.00 C ATOM 142 CE1 TYR A 11 -8.570 1.183 6.559 1.00 0.00 C ATOM 143 CE2 TYR A 11 -7.865 -0.265 4.805 1.00 0.00 C ATOM 144 CZ TYR A 11 -8.568 -0.068 5.976 1.00 0.00 C ATOM 145 OH TYR A 11 -9.260 -1.111 6.557 1.00 0.00 O ATOM 0 H TYR A 11 -3.482 4.209 3.711 1.00 0.00 H new ATOM 0 HA TYR A 11 -5.221 3.693 5.933 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -6.990 4.102 4.194 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -6.211 2.969 3.106 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -7.884 3.199 6.445 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -6.627 0.612 3.307 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -9.118 1.347 7.475 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -7.857 -1.240 4.341 1.00 0.00 H new ATOM 0 HH TYR A 11 -9.151 -1.919 6.013 1.00 0.00 H new ATOM 155 N SER A 12 -4.050 1.556 3.731 1.00 0.00 N ATOM 156 CA SER A 12 -3.300 0.274 3.477 1.00 0.00 C ATOM 157 C SER A 12 -3.673 -0.267 2.083 1.00 0.00 C ATOM 158 O SER A 12 -4.681 -0.931 1.927 1.00 0.00 O ATOM 159 CB SER A 12 -3.654 -0.818 4.533 1.00 0.00 C ATOM 160 OG SER A 12 -2.731 -0.623 5.595 1.00 0.00 O ATOM 0 H SER A 12 -4.400 1.984 2.874 1.00 0.00 H new ATOM 0 HA SER A 12 -2.235 0.495 3.542 1.00 0.00 H new ATOM 0 HB2 SER A 12 -4.682 -0.711 4.880 1.00 0.00 H new ATOM 0 HB3 SER A 12 -3.562 -1.819 4.111 1.00 0.00 H new ATOM 0 HG SER A 12 -3.082 0.051 6.214 1.00 0.00 H new ATOM 166 N CYS A 13 -2.849 0.037 1.107 1.00 0.00 N ATOM 167 CA CYS A 13 -3.074 -0.412 -0.292 1.00 0.00 C ATOM 168 C CYS A 13 -2.006 -1.427 -0.696 1.00 0.00 C ATOM 169 O CYS A 13 -2.285 -2.553 -1.055 1.00 0.00 O ATOM 170 CB CYS A 13 -3.016 0.818 -1.179 1.00 0.00 C ATOM 171 SG CYS A 13 -4.181 2.147 -0.792 1.00 0.00 S ATOM 0 H CYS A 13 -2.005 0.596 1.234 1.00 0.00 H new ATOM 0 HA CYS A 13 -4.043 -0.901 -0.393 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -2.006 1.225 -1.132 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -3.186 0.504 -2.209 1.00 0.00 H new