USER MOD reduce.3.24.130724 H: found=0, std=0, add=71, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 72 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= -5.81! C(o=-5.8!,f=-6.2!) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 41 N CYS A 4 2.756 1.397 -1.760 1.00 0.00 N ATOM 42 CA CYS A 4 2.813 0.231 -0.836 1.00 0.00 C ATOM 43 C CYS A 4 2.754 -1.082 -1.634 1.00 0.00 C ATOM 44 O CYS A 4 1.885 -1.280 -2.459 1.00 0.00 O ATOM 45 CB CYS A 4 1.595 0.434 0.091 1.00 0.00 C ATOM 46 SG CYS A 4 0.364 -0.891 -0.083 1.00 0.00 S ATOM 0 HA CYS A 4 3.736 0.166 -0.261 1.00 0.00 H new ATOM 0 HB2 CYS A 4 1.933 0.478 1.126 1.00 0.00 H new ATOM 0 HB3 CYS A 4 1.127 1.393 -0.133 1.00 0.00 H new ATOM 51 N GLU A 5 3.679 -1.972 -1.395 1.00 0.00 N ATOM 52 CA GLU A 5 3.681 -3.264 -2.140 1.00 0.00 C ATOM 53 C GLU A 5 3.071 -4.379 -1.286 1.00 0.00 C ATOM 54 O GLU A 5 2.027 -4.913 -1.602 1.00 0.00 O ATOM 55 CB GLU A 5 5.156 -3.553 -2.424 1.00 0.00 C ATOM 56 CG GLU A 5 5.276 -4.858 -3.211 1.00 0.00 C ATOM 57 CD GLU A 5 6.466 -5.663 -2.686 1.00 0.00 C ATOM 58 OE1 GLU A 5 7.589 -5.263 -2.945 1.00 0.00 O ATOM 59 OE2 GLU A 5 6.233 -6.667 -2.032 1.00 0.00 O ATOM 0 H GLU A 5 4.433 -1.861 -0.717 1.00 0.00 H new ATOM 0 HA GLU A 5 3.089 -3.211 -3.054 1.00 0.00 H new ATOM 0 HB2 GLU A 5 5.596 -2.732 -2.990 1.00 0.00 H new ATOM 0 HB3 GLU A 5 5.710 -3.628 -1.488 1.00 0.00 H new ATOM 0 HG2 GLU A 5 4.359 -5.439 -3.114 1.00 0.00 H new ATOM 0 HG3 GLU A 5 5.407 -4.645 -4.272 1.00 0.00 H new ATOM 66 N LEU A 6 3.718 -4.742 -0.211 1.00 0.00 N ATOM 67 CA LEU A 6 3.174 -5.830 0.651 1.00 0.00 C ATOM 68 C LEU A 6 2.471 -5.244 1.879 1.00 0.00 C ATOM 69 O LEU A 6 2.900 -5.432 3.000 1.00 0.00 O ATOM 70 CB LEU A 6 4.393 -6.654 1.068 1.00 0.00 C ATOM 71 CG LEU A 6 4.335 -8.026 0.390 1.00 0.00 C ATOM 72 CD1 LEU A 6 5.632 -8.788 0.667 1.00 0.00 C ATOM 73 CD2 LEU A 6 3.150 -8.819 0.944 1.00 0.00 C ATOM 0 H LEU A 6 4.597 -4.333 0.107 1.00 0.00 H new ATOM 0 HA LEU A 6 2.433 -6.435 0.128 1.00 0.00 H new ATOM 0 HB2 LEU A 6 5.310 -6.136 0.787 1.00 0.00 H new ATOM 0 HB3 LEU A 6 4.413 -6.772 2.151 1.00 0.00 H new ATOM 0 HG LEU A 6 4.214 -7.894 -0.685 1.00 0.00 H new ATOM 0 HD11 LEU A 6 5.590 -9.764 0.184 1.00 0.00 H new ATOM 0 HD12 LEU A 6 6.477 -8.224 0.272 1.00 0.00 H new ATOM 0 HD13 LEU A 6 5.754 -8.920 1.742 1.00 0.00 H new ATOM 0 HD21 LEU A 6 3.108 -9.796 0.462 1.00 0.00 H new ATOM 0 HD22 LEU A 6 3.271 -8.950 2.019 1.00 0.00 H new ATOM 0 HD23 LEU A 6 2.225 -8.277 0.746 1.00 0.00 H new ATOM 85 N CYS A 7 1.388 -4.544 1.674 1.00 0.00 N ATOM 86 CA CYS A 7 0.646 -3.954 2.823 1.00 0.00 C ATOM 87 C CYS A 7 1.622 -3.373 3.848 1.00 0.00 C ATOM 88 O CYS A 7 1.518 -3.625 5.033 1.00 0.00 O ATOM 89 CB CYS A 7 -0.128 -5.127 3.417 1.00 0.00 C ATOM 90 SG CYS A 7 -1.682 -5.344 2.515 1.00 0.00 S ATOM 0 H CYS A 7 0.984 -4.355 0.756 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.009 -3.136 2.523 1.00 0.00 H new ATOM 0 HB2 CYS A 7 0.469 -6.037 3.358 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -0.330 -4.946 4.473 1.00 0.00 H new ATOM 95 N VAL A 8 2.573 -2.602 3.400 1.00 0.00 N ATOM 96 CA VAL A 8 3.561 -2.007 4.347 1.00 0.00 C ATOM 97 C VAL A 8 2.967 -0.774 5.039 1.00 0.00 C ATOM 98 O VAL A 8 3.645 -0.071 5.761 1.00 0.00 O ATOM 99 CB VAL A 8 4.755 -1.609 3.476 1.00 0.00 C ATOM 100 CG1 VAL A 8 5.845 -0.994 4.356 1.00 0.00 C ATOM 101 CG2 VAL A 8 5.308 -2.852 2.773 1.00 0.00 C ATOM 0 H VAL A 8 2.710 -2.357 2.419 1.00 0.00 H new ATOM 0 HA VAL A 8 3.843 -2.704 5.136 1.00 0.00 H new ATOM 0 HB VAL A 8 4.436 -0.880 2.731 1.00 0.00 H new ATOM 0 HG11 VAL A 8 6.696 -0.710 3.736 1.00 0.00 H new ATOM 0 HG12 VAL A 8 5.451 -0.110 4.859 1.00 0.00 H new ATOM 0 HG13 VAL A 8 6.165 -1.723 5.101 1.00 0.00 H new ATOM 0 HG21 VAL A 8 6.159 -2.571 2.152 1.00 0.00 H new ATOM 0 HG22 VAL A 8 5.628 -3.580 3.519 1.00 0.00 H new ATOM 0 HG23 VAL A 8 4.532 -3.292 2.147 1.00 0.00 H new ATOM 111 N ASN A 9 1.705 -0.509 4.827 1.00 0.00 N ATOM 112 CA ASN A 9 1.072 0.676 5.477 1.00 0.00 C ATOM 113 C ASN A 9 -0.400 0.782 5.069 1.00 0.00 C ATOM 114 O ASN A 9 -0.734 0.756 3.900 1.00 0.00 O ATOM 115 CB ASN A 9 1.857 1.885 4.964 1.00 0.00 C ATOM 116 CG ASN A 9 1.853 1.885 3.435 1.00 0.00 C ATOM 117 OD1 ASN A 9 2.763 1.375 2.814 1.00 0.00 O ATOM 118 ND2 ASN A 9 0.859 2.442 2.798 1.00 0.00 N ATOM 0 H ASN A 9 1.086 -1.061 4.233 1.00 0.00 H new ATOM 0 HA ASN A 9 1.097 0.607 6.565 1.00 0.00 H new ATOM 0 HB2 ASN A 9 1.412 2.807 5.339 1.00 0.00 H new ATOM 0 HB3 ASN A 9 2.881 1.851 5.335 1.00 0.00 H new ATOM 0 HD21 ASN A 9 0.847 2.449 1.778 1.00 0.00 H new ATOM 0 HD22 ASN A 9 0.095 2.870 3.320 1.00 0.00 H new ATOM 125 N VAL A 10 -1.282 0.901 6.023 1.00 0.00 N ATOM 126 CA VAL A 10 -2.732 1.008 5.691 1.00 0.00 C ATOM 127 C VAL A 10 -3.017 2.328 4.968 1.00 0.00 C ATOM 128 O VAL A 10 -3.795 3.142 5.424 1.00 0.00 O ATOM 129 CB VAL A 10 -3.450 0.969 7.041 1.00 0.00 C ATOM 130 CG1 VAL A 10 -2.993 2.152 7.898 1.00 0.00 C ATOM 131 CG2 VAL A 10 -4.962 1.054 6.818 1.00 0.00 C ATOM 0 H VAL A 10 -1.062 0.929 7.019 1.00 0.00 H new ATOM 0 HA VAL A 10 -3.063 0.208 5.029 1.00 0.00 H new ATOM 0 HB VAL A 10 -3.210 0.037 7.552 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -3.505 2.124 8.860 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -1.917 2.091 8.058 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -3.232 3.085 7.387 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -5.474 1.026 7.780 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -5.202 1.986 6.306 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -5.288 0.211 6.209 1.00 0.00 H new ATOM 141 N ALA A 11 -2.391 2.545 3.843 1.00 0.00 N ATOM 142 CA ALA A 11 -2.627 3.811 3.091 1.00 0.00 C ATOM 143 C ALA A 11 -2.491 3.565 1.586 1.00 0.00 C ATOM 144 O ALA A 11 -1.982 4.391 0.855 1.00 0.00 O ATOM 145 CB ALA A 11 -1.540 4.769 3.580 1.00 0.00 C ATOM 0 H ALA A 11 -1.727 1.901 3.412 1.00 0.00 H new ATOM 0 HA ALA A 11 -3.627 4.211 3.257 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -1.645 5.728 3.072 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -1.641 4.915 4.655 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -0.559 4.348 3.361 1.00 0.00 H new ATOM 151 N CYS A 12 -2.943 2.434 1.118 1.00 0.00 N ATOM 152 CA CYS A 12 -2.839 2.133 -0.338 1.00 0.00 C ATOM 153 C CYS A 12 -3.944 1.159 -0.755 1.00 0.00 C ATOM 154 O CYS A 12 -4.633 0.598 0.072 1.00 0.00 O ATOM 155 CB CYS A 12 -1.463 1.490 -0.511 1.00 0.00 C ATOM 156 SG CYS A 12 -1.376 -0.026 0.477 1.00 0.00 S ATOM 0 H CYS A 12 -3.380 1.705 1.681 1.00 0.00 H new ATOM 0 HA CYS A 12 -2.952 3.025 -0.955 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -1.286 1.262 -1.562 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -0.683 2.185 -0.199 1.00 0.00 H new ATOM 161 N THR A 13 -4.115 0.953 -2.032 1.00 0.00 N ATOM 162 CA THR A 13 -5.174 0.014 -2.497 1.00 0.00 C ATOM 163 C THR A 13 -4.584 -1.383 -2.710 1.00 0.00 C ATOM 164 O THR A 13 -4.847 -2.035 -3.701 1.00 0.00 O ATOM 165 CB THR A 13 -5.669 0.597 -3.821 1.00 0.00 C ATOM 166 OG1 THR A 13 -5.648 2.016 -3.748 1.00 0.00 O ATOM 167 CG2 THR A 13 -7.097 0.120 -4.088 1.00 0.00 C ATOM 0 H THR A 13 -3.568 1.393 -2.772 1.00 0.00 H new ATOM 0 HA THR A 13 -5.982 -0.090 -1.772 1.00 0.00 H new ATOM 0 HB THR A 13 -5.020 0.264 -4.631 1.00 0.00 H new ATOM 0 HG1 THR A 13 -5.963 2.392 -4.596 1.00 0.00 H new ATOM 0 HG21 THR A 13 -7.449 0.536 -5.032 1.00 0.00 H new ATOM 0 HG22 THR A 13 -7.113 -0.969 -4.143 1.00 0.00 H new ATOM 0 HG23 THR A 13 -7.749 0.452 -3.280 1.00 0.00 H new ATOM 175 N GLY A 14 -3.787 -1.846 -1.787 1.00 0.00 N ATOM 176 CA GLY A 14 -3.180 -3.198 -1.933 1.00 0.00 C ATOM 177 C GLY A 14 -3.368 -3.980 -0.631 1.00 0.00 C ATOM 178 O GLY A 14 -2.614 -4.880 -0.320 1.00 0.00 O ATOM 0 H GLY A 14 -3.530 -1.345 -0.937 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -3.646 -3.731 -2.761 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -2.119 -3.110 -2.168 1.00 0.00 H new ATOM 182 N CYS A 15 -4.370 -3.640 0.134 1.00 0.00 N ATOM 183 CA CYS A 15 -4.608 -4.360 1.418 1.00 0.00 C ATOM 184 C CYS A 15 -6.110 -4.566 1.636 1.00 0.00 C ATOM 185 O CYS A 15 -6.653 -4.203 2.661 1.00 0.00 O ATOM 186 CB CYS A 15 -4.031 -3.443 2.497 1.00 0.00 C ATOM 187 SG CYS A 15 -3.061 -4.423 3.667 1.00 0.00 S ATOM 0 H CYS A 15 -5.034 -2.895 -0.075 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.146 -5.347 1.432 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.404 -2.677 2.041 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -4.837 -2.927 3.019 1.00 0.00 H new