USER MOD reduce.3.24.130724 H: found=0, std=0, add=84, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 86 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 Single : A 1 ILE N :NH3+ -128:sc= -0.633 (180deg=-1.15) USER MOD Single : A 4 ASN : amide:sc= -2.25 K(o=-2.3,f=-7!) USER MOD Single : A 10 LYS NZ :NH3+ 178:sc= 0.141 (180deg=0.14) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 2.417 5.550 -3.020 1.00 0.00 N ATOM 2 CA ILE A 1 1.814 5.124 -1.772 1.00 0.00 C ATOM 3 C ILE A 1 0.575 4.287 -2.059 1.00 0.00 C ATOM 4 O ILE A 1 -0.048 4.437 -3.109 1.00 0.00 O ATOM 5 CB ILE A 1 1.459 6.349 -0.935 1.00 0.00 C ATOM 6 CG1 ILE A 1 0.463 7.217 -1.698 1.00 0.00 C ATOM 7 CG2 ILE A 1 2.724 7.155 -0.651 1.00 0.00 C ATOM 8 CD1 ILE A 1 -0.375 8.020 -0.708 1.00 0.00 C ATOM 0 H1 ILE A 1 3.427 5.302 -3.020 1.00 0.00 H new ATOM 0 H2 ILE A 1 1.943 5.075 -3.814 1.00 0.00 H new ATOM 0 H3 ILE A 1 2.314 6.580 -3.122 1.00 0.00 H new ATOM 0 HA ILE A 1 2.520 4.511 -1.212 1.00 0.00 H new ATOM 0 HB ILE A 1 1.013 6.028 0.007 1.00 0.00 H new ATOM 0 HG12 ILE A 1 0.993 7.890 -2.372 1.00 0.00 H new ATOM 0 HG13 ILE A 1 -0.183 6.592 -2.314 1.00 0.00 H new ATOM 0 HG21 ILE A 1 2.471 8.030 -0.053 1.00 0.00 H new ATOM 0 HG22 ILE A 1 3.435 6.535 -0.105 1.00 0.00 H new ATOM 0 HG23 ILE A 1 3.170 7.475 -1.592 1.00 0.00 H new ATOM 0 HD11 ILE A 1 -1.087 8.640 -1.253 1.00 0.00 H new ATOM 0 HD12 ILE A 1 -0.916 7.338 -0.052 1.00 0.00 H new ATOM 0 HD13 ILE A 1 0.278 8.656 -0.111 1.00 0.00 H new ATOM 22 N CYS A 2 0.250 3.422 -1.109 1.00 0.00 N ATOM 23 CA CYS A 2 -0.910 2.558 -1.250 1.00 0.00 C ATOM 24 C CYS A 2 -1.577 2.424 0.120 1.00 0.00 C ATOM 25 O CYS A 2 -0.965 2.722 1.145 1.00 0.00 O ATOM 26 CB CYS A 2 -0.534 1.197 -1.838 1.00 0.00 C ATOM 27 SG CYS A 2 -1.945 0.217 -2.469 1.00 0.00 S ATOM 0 H CYS A 2 0.769 3.301 -0.239 1.00 0.00 H new ATOM 0 HA CYS A 2 -1.614 3.001 -1.954 1.00 0.00 H new ATOM 0 HB2 CYS A 2 0.175 1.352 -2.651 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.020 0.616 -1.073 1.00 0.00 H new ATOM 32 N CYS A 3 -2.823 1.974 0.094 1.00 0.00 N ATOM 33 CA CYS A 3 -3.581 1.796 1.322 1.00 0.00 C ATOM 34 C CYS A 3 -4.348 0.476 1.225 1.00 0.00 C ATOM 35 O CYS A 3 -5.576 0.473 1.147 1.00 0.00 O ATOM 36 CB CYS A 3 -4.512 2.980 1.589 1.00 0.00 C ATOM 37 SG CYS A 3 -4.773 3.368 3.357 1.00 0.00 S ATOM 0 H CYS A 3 -3.327 1.727 -0.758 1.00 0.00 H new ATOM 0 HA CYS A 3 -2.899 1.757 2.171 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -4.106 3.862 1.094 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -5.479 2.774 1.130 1.00 0.00 H new ATOM 42 N ASN A 4 -3.594 -0.612 1.235 1.00 0.00 N ATOM 43 CA ASN A 4 -4.187 -1.936 1.149 1.00 0.00 C ATOM 44 C ASN A 4 -3.147 -2.984 1.549 1.00 0.00 C ATOM 45 O ASN A 4 -1.945 -2.732 1.469 1.00 0.00 O ATOM 46 CB ASN A 4 -4.645 -2.243 -0.278 1.00 0.00 C ATOM 47 CG ASN A 4 -6.131 -2.605 -0.312 1.00 0.00 C ATOM 48 OD1 ASN A 4 -6.808 -2.655 0.702 1.00 0.00 O ATOM 49 ND2 ASN A 4 -6.601 -2.851 -1.532 1.00 0.00 N ATOM 0 H ASN A 4 -2.576 -0.605 1.301 1.00 0.00 H new ATOM 0 HA ASN A 4 -5.048 -1.964 1.817 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -4.463 -1.378 -0.916 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -4.057 -3.067 -0.683 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -7.582 -3.099 -1.660 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -5.980 -2.792 -2.339 1.00 0.00 H new ATOM 56 N PRO A 5 -3.659 -4.167 1.980 1.00 0.00 N ATOM 57 CA PRO A 5 -2.788 -5.255 2.392 1.00 0.00 C ATOM 58 C PRO A 5 -2.148 -5.934 1.179 1.00 0.00 C ATOM 59 O PRO A 5 -1.006 -6.385 1.246 1.00 0.00 O ATOM 60 CB PRO A 5 -3.677 -6.189 3.196 1.00 0.00 C ATOM 61 CG PRO A 5 -5.106 -5.834 2.816 1.00 0.00 C ATOM 62 CD PRO A 5 -5.077 -4.500 2.087 1.00 0.00 C ATOM 0 HA PRO A 5 -1.945 -4.914 2.994 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -3.459 -7.232 2.964 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -3.514 -6.059 4.266 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -5.535 -6.608 2.179 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -5.733 -5.769 3.705 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -5.541 -4.576 1.104 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -5.623 -3.735 2.639 1.00 0.00 H new ATOM 70 N ALA A 6 -2.914 -5.988 0.099 1.00 0.00 N ATOM 71 CA ALA A 6 -2.437 -6.604 -1.127 1.00 0.00 C ATOM 72 C ALA A 6 -1.264 -5.791 -1.679 1.00 0.00 C ATOM 73 O ALA A 6 -0.486 -6.290 -2.491 1.00 0.00 O ATOM 74 CB ALA A 6 -3.591 -6.715 -2.126 1.00 0.00 C ATOM 0 H ALA A 6 -3.862 -5.615 0.048 1.00 0.00 H new ATOM 0 HA ALA A 6 -2.076 -7.614 -0.933 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -3.233 -7.177 -3.046 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -4.385 -7.327 -1.698 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -3.978 -5.720 -2.347 1.00 0.00 H new ATOM 80 N CYS A 7 -1.173 -4.553 -1.215 1.00 0.00 N ATOM 81 CA CYS A 7 -0.109 -3.667 -1.652 1.00 0.00 C ATOM 82 C CYS A 7 1.217 -4.204 -1.109 1.00 0.00 C ATOM 83 O CYS A 7 2.264 -4.031 -1.732 1.00 0.00 O ATOM 84 CB CYS A 7 -0.360 -2.222 -1.216 1.00 0.00 C ATOM 85 SG CYS A 7 -1.991 -1.548 -1.699 1.00 0.00 S ATOM 0 H CYS A 7 -1.819 -4.143 -0.541 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.074 -3.648 -2.741 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -0.264 -2.163 -0.132 1.00 0.00 H new ATOM 0 HB3 CYS A 7 0.419 -1.589 -1.640 1.00 0.00 H new ATOM 90 N GLY A 8 1.130 -4.845 0.047 1.00 0.00 N ATOM 91 CA GLY A 8 2.310 -5.409 0.681 1.00 0.00 C ATOM 92 C GLY A 8 3.450 -4.391 0.721 1.00 0.00 C ATOM 93 O GLY A 8 3.425 -3.455 1.519 1.00 0.00 O ATOM 0 H GLY A 8 0.261 -4.987 0.561 1.00 0.00 H new ATOM 0 HA2 GLY A 8 2.066 -5.727 1.695 1.00 0.00 H new ATOM 0 HA3 GLY A 8 2.630 -6.298 0.137 1.00 0.00 H new ATOM 97 N PRO A 9 4.450 -4.611 -0.174 1.00 0.00 N ATOM 98 CA PRO A 9 5.598 -3.724 -0.249 1.00 0.00 C ATOM 99 C PRO A 9 5.229 -2.407 -0.934 1.00 0.00 C ATOM 100 O PRO A 9 6.094 -1.571 -1.187 1.00 0.00 O ATOM 101 CB PRO A 9 6.655 -4.512 -1.006 1.00 0.00 C ATOM 102 CG PRO A 9 5.910 -5.622 -1.728 1.00 0.00 C ATOM 103 CD PRO A 9 4.513 -5.709 -1.135 1.00 0.00 C ATOM 0 HA PRO A 9 5.967 -3.430 0.733 1.00 0.00 H new ATOM 0 HB2 PRO A 9 7.186 -3.874 -1.713 1.00 0.00 H new ATOM 0 HB3 PRO A 9 7.400 -4.921 -0.324 1.00 0.00 H new ATOM 0 HG2 PRO A 9 5.859 -5.415 -2.797 1.00 0.00 H new ATOM 0 HG3 PRO A 9 6.434 -6.571 -1.612 1.00 0.00 H new ATOM 0 HD2 PRO A 9 3.749 -5.606 -1.905 1.00 0.00 H new ATOM 0 HD3 PRO A 9 4.348 -6.671 -0.649 1.00 0.00 H new ATOM 111 N LYS A 10 3.942 -2.265 -1.217 1.00 0.00 N ATOM 112 CA LYS A 10 3.448 -1.063 -1.869 1.00 0.00 C ATOM 113 C LYS A 10 2.552 -0.293 -0.897 1.00 0.00 C ATOM 114 O LYS A 10 2.142 0.831 -1.184 1.00 0.00 O ATOM 115 CB LYS A 10 2.761 -1.415 -3.190 1.00 0.00 C ATOM 116 CG LYS A 10 2.456 -0.153 -4.002 1.00 0.00 C ATOM 117 CD LYS A 10 1.078 -0.245 -4.660 1.00 0.00 C ATOM 118 CE LYS A 10 0.672 1.097 -5.271 1.00 0.00 C ATOM 119 NZ LYS A 10 -0.733 1.052 -5.734 1.00 0.00 N ATOM 0 H LYS A 10 3.227 -2.961 -1.007 1.00 0.00 H new ATOM 0 HA LYS A 10 4.276 -0.404 -2.131 1.00 0.00 H new ATOM 0 HB2 LYS A 10 3.400 -2.080 -3.771 1.00 0.00 H new ATOM 0 HB3 LYS A 10 1.836 -1.956 -2.990 1.00 0.00 H new ATOM 0 HG2 LYS A 10 2.495 0.721 -3.351 1.00 0.00 H new ATOM 0 HG3 LYS A 10 3.220 -0.015 -4.767 1.00 0.00 H new ATOM 0 HD2 LYS A 10 1.091 -1.012 -5.434 1.00 0.00 H new ATOM 0 HD3 LYS A 10 0.338 -0.551 -3.921 1.00 0.00 H new ATOM 0 HE2 LYS A 10 0.793 1.890 -4.533 1.00 0.00 H new ATOM 0 HE3 LYS A 10 1.329 1.336 -6.107 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -1.003 1.981 -6.115 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -0.831 0.331 -6.477 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -1.354 0.812 -4.935 1.00 0.00 H new ATOM 133 N TYR A 11 2.277 -0.927 0.233 1.00 0.00 N ATOM 134 CA TYR A 11 1.438 -0.315 1.249 1.00 0.00 C ATOM 135 C TYR A 11 2.160 0.852 1.926 1.00 0.00 C ATOM 136 O TYR A 11 3.198 0.662 2.558 1.00 0.00 O ATOM 137 CB TYR A 11 1.171 -1.406 2.289 1.00 0.00 C ATOM 138 CG TYR A 11 0.065 -1.057 3.287 1.00 0.00 C ATOM 139 CD1 TYR A 11 -0.575 0.164 3.209 1.00 0.00 C ATOM 140 CD2 TYR A 11 -0.293 -1.962 4.264 1.00 0.00 C ATOM 141 CE1 TYR A 11 -1.616 0.493 4.148 1.00 0.00 C ATOM 142 CE2 TYR A 11 -1.334 -1.633 5.204 1.00 0.00 C ATOM 143 CZ TYR A 11 -1.944 -0.423 5.099 1.00 0.00 C ATOM 144 OH TYR A 11 -2.927 -0.112 5.986 1.00 0.00 O ATOM 0 H TYR A 11 2.620 -1.858 0.468 1.00 0.00 H new ATOM 0 HA TYR A 11 0.521 0.074 0.806 1.00 0.00 H new ATOM 0 HB2 TYR A 11 0.903 -2.328 1.773 1.00 0.00 H new ATOM 0 HB3 TYR A 11 2.092 -1.604 2.837 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -0.295 0.872 2.444 1.00 0.00 H new ATOM 0 HD2 TYR A 11 0.207 -2.917 4.324 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -2.124 1.445 4.098 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -1.623 -2.332 5.975 1.00 0.00 H new ATOM 0 HH TYR A 11 -3.056 -0.859 6.607 1.00 0.00 H new ATOM 154 N SER A 12 1.581 2.034 1.772 1.00 0.00 N ATOM 155 CA SER A 12 2.156 3.232 2.360 1.00 0.00 C ATOM 156 C SER A 12 1.059 4.264 2.625 1.00 0.00 C ATOM 157 O SER A 12 1.057 5.340 2.031 1.00 0.00 O ATOM 158 CB SER A 12 3.236 3.827 1.454 1.00 0.00 C ATOM 159 OG SER A 12 4.489 3.942 2.122 1.00 0.00 O ATOM 0 H SER A 12 0.719 2.188 1.248 1.00 0.00 H new ATOM 0 HA SER A 12 2.624 2.957 3.306 1.00 0.00 H new ATOM 0 HB2 SER A 12 3.353 3.201 0.570 1.00 0.00 H new ATOM 0 HB3 SER A 12 2.918 4.811 1.108 1.00 0.00 H new ATOM 0 HG SER A 12 5.152 4.324 1.510 1.00 0.00 H new ATOM 165 N CYS A 13 0.150 3.898 3.519 1.00 0.00 N ATOM 166 CA CYS A 13 -0.951 4.779 3.870 1.00 0.00 C ATOM 167 C CYS A 13 -1.330 4.515 5.328 1.00 0.00 C ATOM 168 O CYS A 13 -2.407 3.992 5.608 1.00 0.00 O ATOM 169 CB CYS A 13 -2.143 4.597 2.928 1.00 0.00 C ATOM 170 SG CYS A 13 -3.725 5.269 3.555 1.00 0.00 S ATOM 0 H CYS A 13 0.154 3.004 4.010 1.00 0.00 H new ATOM 0 HA CYS A 13 -0.640 5.818 3.759 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -1.913 5.076 1.976 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -2.270 3.533 2.727 1.00 0.00 H new HETATM 175 N NH2 A 14 -0.424 4.891 6.219 1.00 0.00 N TER 178 NH2 A 14