USER MOD reduce.3.24.130724 H: found=0, std=0, add=82, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 83 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 Single : A 9 ASN : amide:sc= -3.94 K(o=-3.9,f=-8.7!) USER MOD Single : A 13 THR OG1 : rot 87:sc= 1.21 USER MOD ----------------------------------------------------------------- ATOM 41 N CYS A 4 -2.142 -2.616 -3.766 1.00 0.00 N ATOM 42 CA CYS A 4 -1.557 -2.121 -2.487 1.00 0.00 C ATOM 43 C CYS A 4 -1.225 -0.631 -2.599 1.00 0.00 C ATOM 44 O CYS A 4 -0.163 -0.190 -2.207 1.00 0.00 O ATOM 45 CB CYS A 4 -0.282 -2.942 -2.288 1.00 0.00 C ATOM 46 SG CYS A 4 0.778 -2.777 -3.745 1.00 0.00 S ATOM 0 HA CYS A 4 -2.246 -2.230 -1.649 1.00 0.00 H new ATOM 0 HB2 CYS A 4 0.248 -2.600 -1.399 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -0.534 -3.990 -2.125 1.00 0.00 H new ATOM 51 N GLU A 5 -2.128 0.150 -3.130 1.00 0.00 N ATOM 52 CA GLU A 5 -1.864 1.612 -3.263 1.00 0.00 C ATOM 53 C GLU A 5 -2.395 2.351 -2.038 1.00 0.00 C ATOM 54 O GLU A 5 -2.577 3.552 -2.047 1.00 0.00 O ATOM 55 CB GLU A 5 -2.623 2.037 -4.517 1.00 0.00 C ATOM 56 CG GLU A 5 -2.199 1.157 -5.696 1.00 0.00 C ATOM 57 CD GLU A 5 -0.672 1.071 -5.747 1.00 0.00 C ATOM 58 OE1 GLU A 5 -0.118 0.282 -5.001 1.00 0.00 O ATOM 59 OE2 GLU A 5 -0.084 1.797 -6.532 1.00 0.00 O ATOM 0 H GLU A 5 -3.035 -0.161 -3.477 1.00 0.00 H new ATOM 0 HA GLU A 5 -0.800 1.838 -3.336 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -3.697 1.949 -4.352 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -2.420 3.084 -4.740 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -2.626 0.160 -5.591 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -2.582 1.571 -6.629 1.00 0.00 H new ATOM 66 N LEU A 6 -2.640 1.631 -0.986 1.00 0.00 N ATOM 67 CA LEU A 6 -3.159 2.267 0.260 1.00 0.00 C ATOM 68 C LEU A 6 -2.316 1.827 1.459 1.00 0.00 C ATOM 69 O LEU A 6 -2.646 2.094 2.598 1.00 0.00 O ATOM 70 CB LEU A 6 -4.595 1.761 0.396 1.00 0.00 C ATOM 71 CG LEU A 6 -5.296 1.850 -0.960 1.00 0.00 C ATOM 72 CD1 LEU A 6 -5.235 0.488 -1.655 1.00 0.00 C ATOM 73 CD2 LEU A 6 -6.757 2.253 -0.755 1.00 0.00 C ATOM 0 H LEU A 6 -2.504 0.622 -0.930 1.00 0.00 H new ATOM 0 HA LEU A 6 -3.117 3.355 0.221 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -4.597 0.731 0.752 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -5.133 2.354 1.135 1.00 0.00 H new ATOM 0 HG LEU A 6 -4.798 2.597 -1.578 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -5.734 0.550 -2.622 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -4.194 0.201 -1.802 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -5.733 -0.259 -1.037 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -7.256 2.316 -1.722 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -7.257 1.507 -0.137 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -6.801 3.223 -0.260 1.00 0.00 H new ATOM 85 N CYS A 7 -1.227 1.152 1.209 1.00 0.00 N ATOM 86 CA CYS A 7 -0.355 0.689 2.325 1.00 0.00 C ATOM 87 C CYS A 7 0.092 1.879 3.179 1.00 0.00 C ATOM 88 O CYS A 7 -0.180 3.019 2.863 1.00 0.00 O ATOM 89 CB CYS A 7 0.847 0.045 1.633 1.00 0.00 C ATOM 90 SG CYS A 7 1.039 -1.665 2.195 1.00 0.00 S ATOM 0 H CYS A 7 -0.903 0.900 0.275 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.867 -0.003 2.994 1.00 0.00 H new ATOM 0 HB2 CYS A 7 0.711 0.068 0.552 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.751 0.613 1.853 1.00 0.00 H new ATOM 95 N VAL A 8 0.782 1.621 4.260 1.00 0.00 N ATOM 96 CA VAL A 8 1.249 2.740 5.128 1.00 0.00 C ATOM 97 C VAL A 8 2.619 3.234 4.652 1.00 0.00 C ATOM 98 O VAL A 8 3.417 3.725 5.425 1.00 0.00 O ATOM 99 CB VAL A 8 1.352 2.141 6.532 1.00 0.00 C ATOM 100 CG1 VAL A 8 1.800 3.224 7.515 1.00 0.00 C ATOM 101 CG2 VAL A 8 -0.014 1.602 6.956 1.00 0.00 C ATOM 0 H VAL A 8 1.041 0.687 4.577 1.00 0.00 H new ATOM 0 HA VAL A 8 0.573 3.595 5.102 1.00 0.00 H new ATOM 0 HB VAL A 8 2.079 1.329 6.529 1.00 0.00 H new ATOM 0 HG11 VAL A 8 1.874 2.799 8.516 1.00 0.00 H new ATOM 0 HG12 VAL A 8 2.773 3.610 7.212 1.00 0.00 H new ATOM 0 HG13 VAL A 8 1.073 4.036 7.518 1.00 0.00 H new ATOM 0 HG21 VAL A 8 0.058 1.175 7.956 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -0.741 2.415 6.960 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -0.335 0.832 6.255 1.00 0.00 H new ATOM 111 N ASN A 9 2.893 3.103 3.384 1.00 0.00 N ATOM 112 CA ASN A 9 4.207 3.560 2.847 1.00 0.00 C ATOM 113 C ASN A 9 4.194 3.490 1.319 1.00 0.00 C ATOM 114 O ASN A 9 3.193 3.757 0.685 1.00 0.00 O ATOM 115 CB ASN A 9 5.231 2.580 3.422 1.00 0.00 C ATOM 116 CG ASN A 9 5.078 1.221 2.736 1.00 0.00 C ATOM 117 OD1 ASN A 9 5.949 0.797 2.003 1.00 0.00 O ATOM 118 ND2 ASN A 9 4.000 0.517 2.943 1.00 0.00 N ATOM 0 H ASN A 9 2.261 2.698 2.693 1.00 0.00 H new ATOM 0 HA ASN A 9 4.435 4.590 3.120 1.00 0.00 H new ATOM 0 HB2 ASN A 9 6.240 2.963 3.273 1.00 0.00 H new ATOM 0 HB3 ASN A 9 5.086 2.475 4.497 1.00 0.00 H new ATOM 0 HD21 ASN A 9 3.888 -0.390 2.489 1.00 0.00 H new ATOM 0 HD22 ASN A 9 3.269 0.873 3.558 1.00 0.00 H new ATOM 125 N VAL A 10 5.296 3.131 0.722 1.00 0.00 N ATOM 126 CA VAL A 10 5.338 3.042 -0.765 1.00 0.00 C ATOM 127 C VAL A 10 6.029 1.746 -1.201 1.00 0.00 C ATOM 128 O VAL A 10 6.832 1.736 -2.113 1.00 0.00 O ATOM 129 CB VAL A 10 6.147 4.260 -1.213 1.00 0.00 C ATOM 130 CG1 VAL A 10 6.353 4.204 -2.728 1.00 0.00 C ATOM 131 CG2 VAL A 10 5.387 5.537 -0.849 1.00 0.00 C ATOM 0 H VAL A 10 6.167 2.896 1.197 1.00 0.00 H new ATOM 0 HA VAL A 10 4.341 3.031 -1.205 1.00 0.00 H new ATOM 0 HB VAL A 10 7.116 4.258 -0.714 1.00 0.00 H new ATOM 0 HG11 VAL A 10 6.930 5.072 -3.049 1.00 0.00 H new ATOM 0 HG12 VAL A 10 6.892 3.293 -2.988 1.00 0.00 H new ATOM 0 HG13 VAL A 10 5.384 4.207 -3.227 1.00 0.00 H new ATOM 0 HG21 VAL A 10 5.962 6.406 -1.168 1.00 0.00 H new ATOM 0 HG22 VAL A 10 4.419 5.539 -1.350 1.00 0.00 H new ATOM 0 HG23 VAL A 10 5.238 5.576 0.230 1.00 0.00 H new ATOM 141 N ALA A 11 5.719 0.653 -0.559 1.00 0.00 N ATOM 142 CA ALA A 11 6.355 -0.642 -0.939 1.00 0.00 C ATOM 143 C ALA A 11 5.392 -1.799 -0.670 1.00 0.00 C ATOM 144 O ALA A 11 5.797 -2.933 -0.500 1.00 0.00 O ATOM 145 CB ALA A 11 7.595 -0.753 -0.053 1.00 0.00 C ATOM 0 H ALA A 11 5.053 0.600 0.212 1.00 0.00 H new ATOM 0 HA ALA A 11 6.611 -0.683 -1.998 1.00 0.00 H new ATOM 0 HB1 ALA A 11 8.118 -1.683 -0.274 1.00 0.00 H new ATOM 0 HB2 ALA A 11 8.257 0.091 -0.247 1.00 0.00 H new ATOM 0 HB3 ALA A 11 7.295 -0.746 0.995 1.00 0.00 H new ATOM 151 N CYS A 12 4.122 -1.517 -0.634 1.00 0.00 N ATOM 152 CA CYS A 12 3.115 -2.590 -0.380 1.00 0.00 C ATOM 153 C CYS A 12 3.614 -3.555 0.702 1.00 0.00 C ATOM 154 O CYS A 12 3.233 -4.708 0.739 1.00 0.00 O ATOM 155 CB CYS A 12 2.964 -3.314 -1.718 1.00 0.00 C ATOM 156 SG CYS A 12 2.539 -2.116 -3.007 1.00 0.00 S ATOM 0 H CYS A 12 3.732 -0.584 -0.770 1.00 0.00 H new ATOM 0 HA CYS A 12 2.168 -2.186 -0.023 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.892 -3.826 -1.974 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.189 -4.077 -1.646 1.00 0.00 H new ATOM 161 N THR A 13 4.457 -3.093 1.587 1.00 0.00 N ATOM 162 CA THR A 13 4.967 -3.987 2.666 1.00 0.00 C ATOM 163 C THR A 13 4.657 -3.378 4.032 1.00 0.00 C ATOM 164 O THR A 13 5.283 -3.689 5.026 1.00 0.00 O ATOM 165 CB THR A 13 6.477 -4.072 2.440 1.00 0.00 C ATOM 166 OG1 THR A 13 6.731 -4.638 1.162 1.00 0.00 O ATOM 167 CG2 THR A 13 7.109 -4.949 3.523 1.00 0.00 C ATOM 0 H THR A 13 4.813 -2.138 1.609 1.00 0.00 H new ATOM 0 HA THR A 13 4.504 -4.973 2.642 1.00 0.00 H new ATOM 0 HB THR A 13 6.909 -3.072 2.488 1.00 0.00 H new ATOM 0 HG1 THR A 13 6.731 -3.930 0.485 1.00 0.00 H new ATOM 0 HG21 THR A 13 8.185 -5.009 3.361 1.00 0.00 H new ATOM 0 HG22 THR A 13 6.913 -4.514 4.503 1.00 0.00 H new ATOM 0 HG23 THR A 13 6.679 -5.950 3.478 1.00 0.00 H new ATOM 175 N GLY A 14 3.686 -2.516 4.080 1.00 0.00 N ATOM 176 CA GLY A 14 3.305 -1.875 5.365 1.00 0.00 C ATOM 177 C GLY A 14 1.801 -1.601 5.349 1.00 0.00 C ATOM 178 O GLY A 14 1.350 -0.526 5.692 1.00 0.00 O ATOM 0 H GLY A 14 3.133 -2.224 3.274 1.00 0.00 H new ATOM 0 HA2 GLY A 14 3.562 -2.524 6.202 1.00 0.00 H new ATOM 0 HA3 GLY A 14 3.857 -0.945 5.502 1.00 0.00 H new ATOM 182 N CYS A 15 1.022 -2.567 4.945 1.00 0.00 N ATOM 183 CA CYS A 15 -0.452 -2.367 4.898 1.00 0.00 C ATOM 184 C CYS A 15 -1.080 -2.772 6.229 1.00 0.00 C ATOM 185 O CYS A 15 -1.435 -3.914 6.445 1.00 0.00 O ATOM 186 CB CYS A 15 -0.950 -3.282 3.781 1.00 0.00 C ATOM 187 SG CYS A 15 -0.833 -2.419 2.195 1.00 0.00 S ATOM 0 H CYS A 15 1.344 -3.487 4.645 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.716 -1.325 4.718 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.357 -4.196 3.754 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.982 -3.577 3.971 1.00 0.00 H new ATOM 192 N LEU A 16 -1.216 -1.838 7.119 1.00 0.00 N ATOM 193 CA LEU A 16 -1.821 -2.146 8.447 1.00 0.00 C ATOM 194 C LEU A 16 -1.127 -3.360 9.072 1.00 0.00 C ATOM 195 O LEU A 16 -0.014 -3.202 9.547 1.00 0.00 O ATOM 196 CB LEU A 16 -3.288 -2.459 8.151 1.00 0.00 C ATOM 197 CG LEU A 16 -4.140 -1.221 8.439 1.00 0.00 C ATOM 198 CD1 LEU A 16 -3.991 -0.219 7.292 1.00 0.00 C ATOM 199 CD2 LEU A 16 -5.608 -1.631 8.569 1.00 0.00 C ATOM 200 OXT LEU A 16 -1.721 -4.426 9.065 1.00 0.00 O ATOM 0 H LEU A 16 -0.934 -0.867 6.988 1.00 0.00 H new ATOM 0 HA LEU A 16 -1.716 -1.321 9.152 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -3.404 -2.760 7.110 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -3.624 -3.296 8.764 1.00 0.00 H new ATOM 0 HG LEU A 16 -3.807 -0.760 9.369 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -4.598 0.663 7.498 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -2.945 0.074 7.199 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -4.323 -0.679 6.361 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -6.215 -0.749 8.774 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -5.941 -2.092 7.639 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -5.716 -2.344 9.386 1.00 0.00 H new