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= -7.89! C(o=-7.9!,f=-19!) USER MOD Single : A 13 THR OG1 : rot -91:sc= 0.562 USER MOD ----------------------------------------------------------------- ATOM 41 N CYS A 4 -2.244 -2.346 -3.507 1.00 0.00 N ATOM 42 CA CYS A 4 -1.833 -1.727 -2.214 1.00 0.00 C ATOM 43 C CYS A 4 -1.095 -0.409 -2.466 1.00 0.00 C ATOM 44 O CYS A 4 -0.067 -0.141 -1.878 1.00 0.00 O ATOM 45 CB CYS A 4 -0.900 -2.750 -1.566 1.00 0.00 C ATOM 46 SG CYS A 4 0.535 -3.020 -2.636 1.00 0.00 S ATOM 0 HA CYS A 4 -2.687 -1.493 -1.578 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -0.576 -2.394 -0.588 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -1.429 -3.689 -1.405 1.00 0.00 H new ATOM 51 N GLU A 5 -1.613 0.415 -3.334 1.00 0.00 N ATOM 52 CA GLU A 5 -0.941 1.716 -3.620 1.00 0.00 C ATOM 53 C GLU A 5 -1.546 2.818 -2.755 1.00 0.00 C ATOM 54 O GLU A 5 -1.423 3.992 -3.040 1.00 0.00 O ATOM 55 CB GLU A 5 -1.215 1.987 -5.095 1.00 0.00 C ATOM 56 CG GLU A 5 -0.430 3.222 -5.543 1.00 0.00 C ATOM 57 CD GLU A 5 0.024 3.040 -6.993 1.00 0.00 C ATOM 58 OE1 GLU A 5 0.330 1.918 -7.361 1.00 0.00 O ATOM 59 OE2 GLU A 5 0.058 4.026 -7.711 1.00 0.00 O ATOM 0 H GLU A 5 -2.472 0.245 -3.858 1.00 0.00 H new ATOM 0 HA GLU A 5 0.127 1.687 -3.403 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -0.927 1.123 -5.694 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -2.282 2.144 -5.255 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -1.052 4.113 -5.455 1.00 0.00 H new ATOM 0 HG3 GLU A 5 0.434 3.371 -4.896 1.00 0.00 H new ATOM 66 N LEU A 6 -2.201 2.439 -1.700 1.00 0.00 N ATOM 67 CA LEU A 6 -2.827 3.450 -0.800 1.00 0.00 C ATOM 68 C LEU A 6 -2.788 2.964 0.651 1.00 0.00 C ATOM 69 O LEU A 6 -3.588 3.368 1.471 1.00 0.00 O ATOM 70 CB LEU A 6 -4.271 3.574 -1.284 1.00 0.00 C ATOM 71 CG LEU A 6 -4.380 4.739 -2.269 1.00 0.00 C ATOM 72 CD1 LEU A 6 -4.875 4.220 -3.620 1.00 0.00 C ATOM 73 CD2 LEU A 6 -5.368 5.775 -1.727 1.00 0.00 C ATOM 0 H LEU A 6 -2.333 1.468 -1.417 1.00 0.00 H new ATOM 0 HA LEU A 6 -2.304 4.406 -0.829 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -4.586 2.647 -1.764 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -4.937 3.737 -0.437 1.00 0.00 H new ATOM 0 HG LEU A 6 -3.401 5.202 -2.394 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -4.953 5.050 -4.322 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -4.172 3.482 -4.006 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -5.854 3.757 -3.495 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -5.446 6.605 -2.429 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -6.347 5.313 -1.601 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -5.015 6.145 -0.764 1.00 0.00 H new ATOM 85 N CYS A 7 -1.866 2.101 0.976 1.00 0.00 N ATOM 86 CA CYS A 7 -1.780 1.595 2.375 1.00 0.00 C ATOM 87 C CYS A 7 -1.001 2.586 3.246 1.00 0.00 C ATOM 88 O CYS A 7 -1.050 3.782 3.034 1.00 0.00 O ATOM 89 CB CYS A 7 -1.045 0.256 2.270 1.00 0.00 C ATOM 90 SG CYS A 7 0.689 0.541 1.842 1.00 0.00 S ATOM 0 H CYS A 7 -1.169 1.724 0.334 1.00 0.00 H new ATOM 0 HA CYS A 7 -2.760 1.477 2.837 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -1.112 -0.281 3.216 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -1.518 -0.370 1.513 1.00 0.00 H new ATOM 95 N VAL A 8 -0.294 2.104 4.233 1.00 0.00 N ATOM 96 CA VAL A 8 0.473 3.029 5.122 1.00 0.00 C ATOM 97 C VAL A 8 1.798 3.456 4.482 1.00 0.00 C ATOM 98 O VAL A 8 2.673 3.977 5.145 1.00 0.00 O ATOM 99 CB VAL A 8 0.727 2.228 6.400 1.00 0.00 C ATOM 100 CG1 VAL A 8 1.356 3.138 7.456 1.00 0.00 C ATOM 101 CG2 VAL A 8 -0.597 1.674 6.926 1.00 0.00 C ATOM 0 H VAL A 8 -0.213 1.114 4.463 1.00 0.00 H new ATOM 0 HA VAL A 8 -0.079 3.950 5.311 1.00 0.00 H new ATOM 0 HB VAL A 8 1.405 1.402 6.183 1.00 0.00 H new ATOM 0 HG11 VAL A 8 1.537 2.567 8.367 1.00 0.00 H new ATOM 0 HG12 VAL A 8 2.301 3.532 7.081 1.00 0.00 H new ATOM 0 HG13 VAL A 8 0.679 3.964 7.674 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -0.416 1.103 7.837 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -1.276 2.499 7.143 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -1.044 1.025 6.173 1.00 0.00 H new ATOM 111 N ASN A 9 1.946 3.260 3.204 1.00 0.00 N ATOM 112 CA ASN A 9 3.210 3.674 2.521 1.00 0.00 C ATOM 113 C ASN A 9 3.131 3.372 1.022 1.00 0.00 C ATOM 114 O ASN A 9 2.070 3.396 0.430 1.00 0.00 O ATOM 115 CB ASN A 9 4.329 2.859 3.187 1.00 0.00 C ATOM 116 CG ASN A 9 4.225 1.378 2.800 1.00 0.00 C ATOM 117 OD1 ASN A 9 3.608 1.030 1.813 1.00 0.00 O ATOM 118 ND2 ASN A 9 4.810 0.483 3.547 1.00 0.00 N ATOM 0 H ASN A 9 1.247 2.830 2.598 1.00 0.00 H new ATOM 0 HA ASN A 9 3.390 4.745 2.616 1.00 0.00 H new ATOM 0 HB2 ASN A 9 5.300 3.251 2.886 1.00 0.00 H new ATOM 0 HB3 ASN A 9 4.266 2.962 4.270 1.00 0.00 H new ATOM 0 HD21 ASN A 9 4.749 -0.505 3.302 1.00 0.00 H new ATOM 0 HD22 ASN A 9 5.329 0.771 4.376 1.00 0.00 H new ATOM 125 N VAL A 10 4.245 3.087 0.403 1.00 0.00 N ATOM 126 CA VAL A 10 4.229 2.783 -1.057 1.00 0.00 C ATOM 127 C VAL A 10 5.210 1.652 -1.376 1.00 0.00 C ATOM 128 O VAL A 10 6.027 1.762 -2.269 1.00 0.00 O ATOM 129 CB VAL A 10 4.673 4.079 -1.736 1.00 0.00 C ATOM 130 CG1 VAL A 10 3.631 5.171 -1.486 1.00 0.00 C ATOM 131 CG2 VAL A 10 6.021 4.518 -1.163 1.00 0.00 C ATOM 0 H VAL A 10 5.164 3.052 0.844 1.00 0.00 H new ATOM 0 HA VAL A 10 3.246 2.457 -1.398 1.00 0.00 H new ATOM 0 HB VAL A 10 4.771 3.912 -2.809 1.00 0.00 H new ATOM 0 HG11 VAL A 10 3.948 6.094 -1.970 1.00 0.00 H new ATOM 0 HG12 VAL A 10 2.671 4.858 -1.895 1.00 0.00 H new ATOM 0 HG13 VAL A 10 3.531 5.340 -0.414 1.00 0.00 H new ATOM 0 HG21 VAL A 10 6.338 5.442 -1.647 1.00 0.00 H new ATOM 0 HG22 VAL A 10 5.923 4.685 -0.090 1.00 0.00 H new ATOM 0 HG23 VAL A 10 6.763 3.741 -1.343 1.00 0.00 H new ATOM 141 N ALA A 11 5.137 0.563 -0.658 1.00 0.00 N ATOM 142 CA ALA A 11 6.070 -0.568 -0.934 1.00 0.00 C ATOM 143 C ALA A 11 5.395 -1.905 -0.635 1.00 0.00 C ATOM 144 O ALA A 11 6.038 -2.933 -0.550 1.00 0.00 O ATOM 145 CB ALA A 11 7.261 -0.343 -0.002 1.00 0.00 C ATOM 0 H ALA A 11 4.476 0.408 0.103 1.00 0.00 H new ATOM 0 HA ALA A 11 6.375 -0.600 -1.980 1.00 0.00 H new ATOM 0 HB1 ALA A 11 7.992 -1.138 -0.148 1.00 0.00 H new ATOM 0 HB2 ALA A 11 7.721 0.619 -0.226 1.00 0.00 H new ATOM 0 HB3 ALA A 11 6.919 -0.350 1.033 1.00 0.00 H new ATOM 151 N CYS A 12 4.103 -1.895 -0.483 1.00 0.00 N ATOM 152 CA CYS A 12 3.364 -3.159 -0.194 1.00 0.00 C ATOM 153 C CYS A 12 4.160 -4.026 0.781 1.00 0.00 C ATOM 154 O CYS A 12 4.349 -5.207 0.567 1.00 0.00 O ATOM 155 CB CYS A 12 3.234 -3.858 -1.549 1.00 0.00 C ATOM 156 SG CYS A 12 1.555 -4.512 -1.731 1.00 0.00 S ATOM 0 H CYS A 12 3.520 -1.061 -0.546 1.00 0.00 H new ATOM 0 HA CYS A 12 2.393 -2.974 0.266 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.452 -3.157 -2.355 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.961 -4.667 -1.625 1.00 0.00 H new ATOM 161 N THR A 13 4.634 -3.448 1.849 1.00 0.00 N ATOM 162 CA THR A 13 5.423 -4.240 2.834 1.00 0.00 C ATOM 163 C THR A 13 5.031 -3.864 4.263 1.00 0.00 C ATOM 164 O THR A 13 5.311 -2.779 4.733 1.00 0.00 O ATOM 165 CB THR A 13 6.882 -3.871 2.565 1.00 0.00 C ATOM 166 OG1 THR A 13 6.934 -2.656 1.829 1.00 0.00 O ATOM 167 CG2 THR A 13 7.553 -4.986 1.760 1.00 0.00 C ATOM 0 H THR A 13 4.510 -2.463 2.083 1.00 0.00 H new ATOM 0 HA THR A 13 5.246 -5.311 2.731 1.00 0.00 H new ATOM 0 HB THR A 13 7.405 -3.745 3.513 1.00 0.00 H new ATOM 0 HG1 THR A 13 6.945 -2.855 0.869 1.00 0.00 H new ATOM 0 HG21 THR A 13 8.593 -4.722 1.569 1.00 0.00 H new ATOM 0 HG22 THR A 13 7.513 -5.917 2.325 1.00 0.00 H new ATOM 0 HG23 THR A 13 7.031 -5.115 0.812 1.00 0.00 H new ATOM 175 N GLY A 14 4.385 -4.758 4.957 1.00 0.00 N ATOM 176 CA GLY A 14 3.973 -4.462 6.356 1.00 0.00 C ATOM 177 C GLY A 14 3.066 -3.233 6.366 1.00 0.00 C ATOM 178 O GLY A 14 3.155 -2.390 7.236 1.00 0.00 O ATOM 0 H GLY A 14 4.124 -5.683 4.615 1.00 0.00 H new ATOM 0 HA2 GLY A 14 3.450 -5.318 6.782 1.00 0.00 H new ATOM 0 HA3 GLY A 14 4.852 -4.285 6.976 1.00 0.00 H new ATOM 182 N CYS A 15 2.190 -3.125 5.406 1.00 0.00 N ATOM 183 CA CYS A 15 1.283 -1.964 5.354 1.00 0.00 C ATOM 184 C CYS A 15 -0.055 -2.334 5.998 1.00 0.00 C ATOM 185 O CYS A 15 -0.128 -3.193 6.853 1.00 0.00 O ATOM 186 CB CYS A 15 1.129 -1.687 3.858 1.00 0.00 C ATOM 187 SG CYS A 15 1.710 -0.013 3.497 1.00 0.00 S ATOM 0 H CYS A 15 2.069 -3.802 4.652 1.00 0.00 H new ATOM 0 HA CYS A 15 1.653 -1.091 5.891 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.700 -2.415 3.281 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.085 -1.794 3.562 1.00 0.00 H new ATOM 192 N LEU A 16 -1.109 -1.695 5.592 1.00 0.00 N ATOM 193 CA LEU A 16 -2.445 -2.008 6.177 1.00 0.00 C ATOM 194 C LEU A 16 -3.164 -3.053 5.319 1.00 0.00 C ATOM 195 O LEU A 16 -3.475 -2.743 4.180 1.00 0.00 O ATOM 196 CB LEU A 16 -3.208 -0.682 6.160 1.00 0.00 C ATOM 197 CG LEU A 16 -3.855 -0.449 7.526 1.00 0.00 C ATOM 198 CD1 LEU A 16 -2.769 -0.131 8.556 1.00 0.00 C ATOM 199 CD2 LEU A 16 -4.832 0.726 7.436 1.00 0.00 C ATOM 200 OXT LEU A 16 -3.390 -4.144 5.815 1.00 0.00 O ATOM 0 H LEU A 16 -1.108 -0.966 4.878 1.00 0.00 H new ATOM 0 HA LEU A 16 -2.369 -2.420 7.183 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -2.529 0.137 5.923 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -3.971 -0.699 5.382 1.00 0.00 H new ATOM 0 HG LEU A 16 -4.394 -1.346 7.830 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -3.229 0.035 9.530 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -2.073 -0.968 8.621 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -2.230 0.766 8.251 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -5.293 0.891 8.410 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -4.294 1.624 7.132 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -5.606 0.500 6.702 1.00 0.00 H new