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 Set 1.1: A 9 ASN : amide:sc= -1.52 K(o=-2.6,f=-6.2!) USER MOD Set 1.2: A 13 THR OG1 : rot 180:sc= -1.06! USER MOD ----------------------------------------------------------------- ATOM 41 N CYS A 4 -1.616 -1.873 -4.617 1.00 0.00 N ATOM 42 CA CYS A 4 -1.208 -1.657 -3.200 1.00 0.00 C ATOM 43 C CYS A 4 -0.998 -0.164 -2.929 1.00 0.00 C ATOM 44 O CYS A 4 -0.046 0.231 -2.285 1.00 0.00 O ATOM 45 CB CYS A 4 0.106 -2.424 -3.042 1.00 0.00 C ATOM 46 SG CYS A 4 0.168 -3.175 -1.397 1.00 0.00 S ATOM 0 HA CYS A 4 -1.966 -2.001 -2.496 1.00 0.00 H new ATOM 0 HB2 CYS A 4 0.185 -3.194 -3.809 1.00 0.00 H new ATOM 0 HB3 CYS A 4 0.952 -1.750 -3.179 1.00 0.00 H new ATOM 51 N GLU A 5 -1.880 0.669 -3.411 1.00 0.00 N ATOM 52 CA GLU A 5 -1.727 2.133 -3.173 1.00 0.00 C ATOM 53 C GLU A 5 -2.446 2.530 -1.886 1.00 0.00 C ATOM 54 O GLU A 5 -2.725 3.687 -1.643 1.00 0.00 O ATOM 55 CB GLU A 5 -2.378 2.804 -4.380 1.00 0.00 C ATOM 56 CG GLU A 5 -1.735 4.173 -4.613 1.00 0.00 C ATOM 57 CD GLU A 5 -0.959 4.155 -5.931 1.00 0.00 C ATOM 58 OE1 GLU A 5 0.213 3.816 -5.902 1.00 0.00 O ATOM 59 OE2 GLU A 5 -1.550 4.481 -6.948 1.00 0.00 O ATOM 0 H GLU A 5 -2.698 0.400 -3.958 1.00 0.00 H new ATOM 0 HA GLU A 5 -0.684 2.428 -3.061 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -2.258 2.179 -5.265 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -3.449 2.917 -4.212 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -2.502 4.947 -4.641 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -1.066 4.417 -3.788 1.00 0.00 H new ATOM 66 N LEU A 6 -2.738 1.571 -1.062 1.00 0.00 N ATOM 67 CA LEU A 6 -3.435 1.865 0.223 1.00 0.00 C ATOM 68 C LEU A 6 -2.642 1.271 1.389 1.00 0.00 C ATOM 69 O LEU A 6 -3.183 0.600 2.245 1.00 0.00 O ATOM 70 CB LEU A 6 -4.799 1.183 0.102 1.00 0.00 C ATOM 71 CG LEU A 6 -5.616 1.864 -0.998 1.00 0.00 C ATOM 72 CD1 LEU A 6 -6.206 0.800 -1.926 1.00 0.00 C ATOM 73 CD2 LEU A 6 -6.750 2.673 -0.365 1.00 0.00 C ATOM 0 H LEU A 6 -2.524 0.586 -1.221 1.00 0.00 H new ATOM 0 HA LEU A 6 -3.533 2.935 0.408 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -4.669 0.126 -0.129 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -5.331 1.239 1.052 1.00 0.00 H new ATOM 0 HG LEU A 6 -4.971 2.530 -1.571 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -6.788 1.284 -2.710 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -5.399 0.223 -2.377 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -6.852 0.135 -1.353 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -7.332 3.158 -1.148 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -7.396 2.008 0.208 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -6.331 3.430 0.297 1.00 0.00 H new ATOM 85 N CYS A 7 -1.359 1.508 1.422 1.00 0.00 N ATOM 86 CA CYS A 7 -0.523 0.952 2.524 1.00 0.00 C ATOM 87 C CYS A 7 0.043 2.082 3.385 1.00 0.00 C ATOM 88 O CYS A 7 -0.254 3.242 3.183 1.00 0.00 O ATOM 89 CB CYS A 7 0.612 0.211 1.819 1.00 0.00 C ATOM 90 SG CYS A 7 -0.023 -1.316 1.088 1.00 0.00 S ATOM 0 H CYS A 7 -0.853 2.064 0.732 1.00 0.00 H new ATOM 0 HA CYS A 7 -1.096 0.302 3.185 1.00 0.00 H new ATOM 0 HB2 CYS A 7 1.047 0.843 1.045 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.407 -0.017 2.529 1.00 0.00 H new ATOM 95 N VAL A 8 0.870 1.748 4.338 1.00 0.00 N ATOM 96 CA VAL A 8 1.471 2.799 5.205 1.00 0.00 C ATOM 97 C VAL A 8 2.794 3.263 4.597 1.00 0.00 C ATOM 98 O VAL A 8 3.669 3.761 5.278 1.00 0.00 O ATOM 99 CB VAL A 8 1.702 2.118 6.554 1.00 0.00 C ATOM 100 CG1 VAL A 8 2.438 3.077 7.492 1.00 0.00 C ATOM 101 CG2 VAL A 8 0.355 1.736 7.168 1.00 0.00 C ATOM 0 H VAL A 8 1.155 0.793 4.553 1.00 0.00 H new ATOM 0 HA VAL A 8 0.835 3.678 5.306 1.00 0.00 H new ATOM 0 HB VAL A 8 2.304 1.221 6.410 1.00 0.00 H new ATOM 0 HG11 VAL A 8 2.602 2.591 8.454 1.00 0.00 H new ATOM 0 HG12 VAL A 8 3.398 3.349 7.054 1.00 0.00 H new ATOM 0 HG13 VAL A 8 1.838 3.975 7.638 1.00 0.00 H new ATOM 0 HG21 VAL A 8 0.518 1.250 8.130 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -0.247 2.633 7.312 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -0.168 1.052 6.500 1.00 0.00 H new ATOM 111 N ASN A 9 2.941 3.093 3.313 1.00 0.00 N ATOM 112 CA ASN A 9 4.199 3.510 2.633 1.00 0.00 C ATOM 113 C ASN A 9 4.049 3.330 1.118 1.00 0.00 C ATOM 114 O ASN A 9 2.984 3.526 0.566 1.00 0.00 O ATOM 115 CB ASN A 9 5.274 2.578 3.195 1.00 0.00 C ATOM 116 CG ASN A 9 4.996 1.143 2.745 1.00 0.00 C ATOM 117 OD1 ASN A 9 3.905 0.829 2.312 1.00 0.00 O ATOM 118 ND2 ASN A 9 5.944 0.250 2.834 1.00 0.00 N ATOM 0 H ASN A 9 2.238 2.680 2.701 1.00 0.00 H new ATOM 0 HA ASN A 9 4.448 4.557 2.804 1.00 0.00 H new ATOM 0 HB2 ASN A 9 6.259 2.893 2.851 1.00 0.00 H new ATOM 0 HB3 ASN A 9 5.284 2.633 4.284 1.00 0.00 H new ATOM 0 HD21 ASN A 9 5.769 -0.711 2.540 1.00 0.00 H new ATOM 0 HD22 ASN A 9 6.860 0.513 3.197 1.00 0.00 H new ATOM 125 N VAL A 10 5.099 2.963 0.438 1.00 0.00 N ATOM 126 CA VAL A 10 4.997 2.778 -1.040 1.00 0.00 C ATOM 127 C VAL A 10 5.725 1.502 -1.471 1.00 0.00 C ATOM 128 O VAL A 10 6.460 1.492 -2.439 1.00 0.00 O ATOM 129 CB VAL A 10 5.672 4.012 -1.638 1.00 0.00 C ATOM 130 CG1 VAL A 10 5.175 5.265 -0.914 1.00 0.00 C ATOM 131 CG2 VAL A 10 7.189 3.896 -1.475 1.00 0.00 C ATOM 0 H VAL A 10 6.020 2.783 0.838 1.00 0.00 H new ATOM 0 HA VAL A 10 3.964 2.675 -1.372 1.00 0.00 H new ATOM 0 HB VAL A 10 5.426 4.082 -2.698 1.00 0.00 H new ATOM 0 HG11 VAL A 10 5.656 6.146 -1.340 1.00 0.00 H new ATOM 0 HG12 VAL A 10 4.095 5.349 -1.032 1.00 0.00 H new ATOM 0 HG13 VAL A 10 5.420 5.194 0.146 1.00 0.00 H new ATOM 0 HG21 VAL A 10 7.669 4.777 -1.902 1.00 0.00 H new ATOM 0 HG22 VAL A 10 7.437 3.825 -0.416 1.00 0.00 H new ATOM 0 HG23 VAL A 10 7.543 3.004 -1.991 1.00 0.00 H new ATOM 141 N ALA A 11 5.526 0.425 -0.764 1.00 0.00 N ATOM 142 CA ALA A 11 6.207 -0.848 -1.137 1.00 0.00 C ATOM 143 C ALA A 11 5.345 -2.043 -0.730 1.00 0.00 C ATOM 144 O ALA A 11 5.841 -3.125 -0.481 1.00 0.00 O ATOM 145 CB ALA A 11 7.516 -0.841 -0.352 1.00 0.00 C ATOM 0 H ALA A 11 4.922 0.370 0.056 1.00 0.00 H new ATOM 0 HA ALA A 11 6.377 -0.928 -2.211 1.00 0.00 H new ATOM 0 HB1 ALA A 11 8.077 -1.749 -0.573 1.00 0.00 H new ATOM 0 HB2 ALA A 11 8.107 0.029 -0.637 1.00 0.00 H new ATOM 0 HB3 ALA A 11 7.300 -0.799 0.716 1.00 0.00 H new ATOM 151 N CYS A 12 4.060 -1.852 -0.655 1.00 0.00 N ATOM 152 CA CYS A 12 3.160 -2.973 -0.258 1.00 0.00 C ATOM 153 C CYS A 12 3.739 -3.697 0.959 1.00 0.00 C ATOM 154 O CYS A 12 3.460 -4.855 1.200 1.00 0.00 O ATOM 155 CB CYS A 12 3.117 -3.900 -1.474 1.00 0.00 C ATOM 156 SG CYS A 12 1.492 -4.693 -1.584 1.00 0.00 S ATOM 0 H CYS A 12 3.591 -0.968 -0.851 1.00 0.00 H new ATOM 0 HA CYS A 12 2.163 -2.631 0.020 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.317 -3.332 -2.383 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.897 -4.657 -1.393 1.00 0.00 H new ATOM 161 N THR A 13 4.534 -3.014 1.734 1.00 0.00 N ATOM 162 CA THR A 13 5.127 -3.644 2.945 1.00 0.00 C ATOM 163 C THR A 13 4.736 -2.831 4.177 1.00 0.00 C ATOM 164 O THR A 13 5.281 -1.777 4.438 1.00 0.00 O ATOM 165 CB THR A 13 6.639 -3.601 2.722 1.00 0.00 C ATOM 166 OG1 THR A 13 7.003 -2.323 2.218 1.00 0.00 O ATOM 167 CG2 THR A 13 7.041 -4.682 1.718 1.00 0.00 C ATOM 0 H THR A 13 4.800 -2.041 1.579 1.00 0.00 H new ATOM 0 HA THR A 13 4.780 -4.665 3.103 1.00 0.00 H new ATOM 0 HB THR A 13 7.152 -3.780 3.667 1.00 0.00 H new ATOM 0 HG1 THR A 13 7.972 -2.291 2.075 1.00 0.00 H new ATOM 0 HG21 THR A 13 8.119 -4.650 1.561 1.00 0.00 H new ATOM 0 HG22 THR A 13 6.760 -5.661 2.106 1.00 0.00 H new ATOM 0 HG23 THR A 13 6.531 -4.507 0.771 1.00 0.00 H new ATOM 175 N GLY A 14 3.780 -3.303 4.921 1.00 0.00 N ATOM 176 CA GLY A 14 3.329 -2.552 6.121 1.00 0.00 C ATOM 177 C GLY A 14 1.962 -1.942 5.818 1.00 0.00 C ATOM 178 O GLY A 14 1.687 -0.805 6.145 1.00 0.00 O ATOM 0 H GLY A 14 3.289 -4.180 4.749 1.00 0.00 H new ATOM 0 HA2 GLY A 14 3.266 -3.216 6.983 1.00 0.00 H new ATOM 0 HA3 GLY A 14 4.046 -1.771 6.372 1.00 0.00 H new ATOM 182 N CYS A 15 1.107 -2.694 5.179 1.00 0.00 N ATOM 183 CA CYS A 15 -0.242 -2.168 4.836 1.00 0.00 C ATOM 184 C CYS A 15 -1.227 -2.463 5.962 1.00 0.00 C ATOM 185 O CYS A 15 -1.841 -3.510 6.014 1.00 0.00 O ATOM 186 CB CYS A 15 -0.653 -2.911 3.567 1.00 0.00 C ATOM 187 SG CYS A 15 0.650 -2.760 2.323 1.00 0.00 S ATOM 0 H CYS A 15 1.287 -3.652 4.880 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.233 -1.088 4.692 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.834 -3.962 3.792 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.587 -2.502 3.181 1.00 0.00 H new ATOM 192 N LEU A 16 -1.379 -1.539 6.861 1.00 0.00 N ATOM 193 CA LEU A 16 -2.323 -1.739 7.996 1.00 0.00 C ATOM 194 C LEU A 16 -2.187 -3.157 8.556 1.00 0.00 C ATOM 195 O LEU A 16 -1.203 -3.806 8.239 1.00 0.00 O ATOM 196 CB LEU A 16 -3.712 -1.528 7.394 1.00 0.00 C ATOM 197 CG LEU A 16 -4.058 -0.038 7.424 1.00 0.00 C ATOM 198 CD1 LEU A 16 -5.047 0.279 6.301 1.00 0.00 C ATOM 199 CD2 LEU A 16 -4.687 0.312 8.773 1.00 0.00 C ATOM 200 OXT LEU A 16 -3.069 -3.569 9.291 1.00 0.00 O ATOM 0 H LEU A 16 -0.887 -0.645 6.862 1.00 0.00 H new ATOM 0 HA LEU A 16 -2.128 -1.055 8.822 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -3.736 -1.898 6.369 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -4.454 -2.096 7.955 1.00 0.00 H new ATOM 0 HG LEU A 16 -3.150 0.549 7.284 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -5.294 1.341 6.322 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -4.598 0.030 5.340 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -5.955 -0.307 6.440 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -4.934 1.373 8.795 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -5.595 -0.275 8.914 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -3.981 0.087 9.573 1.00 0.00 H new