USER MOD reduce.3.24.130724 H: found=0, std=0, add=54, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 54 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 3 THR OG1 : rot 111:sc= -0.741 USER MOD Set 1.2: A 5 SER OG : rot 180:sc= 0.363 USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 10 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 32 N THR A 3 -1.521 -0.845 2.085 1.00 0.00 N ATOM 33 CA THR A 3 -2.368 0.233 2.583 1.00 0.00 C ATOM 34 C THR A 3 -3.014 0.994 1.429 1.00 0.00 C ATOM 35 O THR A 3 -2.504 0.992 0.309 1.00 0.00 O ATOM 36 CB THR A 3 -1.551 1.194 3.448 1.00 0.00 C ATOM 37 OG1 THR A 3 -0.568 1.856 2.672 1.00 0.00 O ATOM 38 CG2 THR A 3 -0.844 0.511 4.598 1.00 0.00 C ATOM 0 HA THR A 3 -3.157 -0.210 3.190 1.00 0.00 H new ATOM 0 HB THR A 3 -2.274 1.900 3.855 1.00 0.00 H new ATOM 0 HG1 THR A 3 -0.804 2.803 2.583 1.00 0.00 H new ATOM 0 HG21 THR A 3 -0.283 1.250 5.171 1.00 0.00 H new ATOM 0 HG22 THR A 3 -1.580 0.033 5.245 1.00 0.00 H new ATOM 0 HG23 THR A 3 -0.159 -0.242 4.208 1.00 0.00 H new ATOM 46 N ALA A 4 -4.139 1.642 1.711 1.00 0.00 N ATOM 47 CA ALA A 4 -4.854 2.406 0.696 1.00 0.00 C ATOM 48 C ALA A 4 -4.369 3.851 0.653 1.00 0.00 C ATOM 49 O ALA A 4 -5.151 4.785 0.827 1.00 0.00 O ATOM 50 CB ALA A 4 -6.352 2.359 0.960 1.00 0.00 C ATOM 0 H ALA A 4 -4.575 1.653 2.633 1.00 0.00 H new ATOM 0 HA ALA A 4 -4.651 1.953 -0.275 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -6.874 2.933 0.195 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -6.694 1.324 0.934 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -6.562 2.786 1.941 1.00 0.00 H new ATOM 56 N SER A 5 -3.073 4.028 0.419 1.00 0.00 N ATOM 57 CA SER A 5 -2.483 5.360 0.352 1.00 0.00 C ATOM 58 C SER A 5 -1.355 5.403 -0.673 1.00 0.00 C ATOM 59 O SER A 5 -0.765 4.375 -1.005 1.00 0.00 O ATOM 60 CB SER A 5 -1.956 5.777 1.726 1.00 0.00 C ATOM 61 OG SER A 5 -1.048 4.816 2.238 1.00 0.00 O ATOM 0 H SER A 5 -2.411 3.266 0.273 1.00 0.00 H new ATOM 0 HA SER A 5 -3.259 6.059 0.041 1.00 0.00 H new ATOM 0 HB2 SER A 5 -1.461 6.745 1.651 1.00 0.00 H new ATOM 0 HB3 SER A 5 -2.790 5.898 2.417 1.00 0.00 H new ATOM 0 HG SER A 5 -0.725 5.107 3.116 1.00 0.00 H new ATOM 67 N ILE A 6 -1.060 6.599 -1.172 1.00 0.00 N ATOM 68 CA ILE A 6 -0.002 6.775 -2.158 1.00 0.00 C ATOM 69 C ILE A 6 1.162 7.577 -1.579 1.00 0.00 C ATOM 70 O ILE A 6 0.973 8.686 -1.081 1.00 0.00 O ATOM 71 CB ILE A 6 -0.525 7.489 -3.419 1.00 0.00 C ATOM 72 CG1 ILE A 6 -1.801 6.812 -3.924 1.00 0.00 C ATOM 73 CG2 ILE A 6 0.541 7.500 -4.504 1.00 0.00 C ATOM 74 CD1 ILE A 6 -2.388 7.471 -5.153 1.00 0.00 C ATOM 0 H ILE A 6 -1.539 7.460 -0.909 1.00 0.00 H new ATOM 0 HA ILE A 6 0.347 5.779 -2.430 1.00 0.00 H new ATOM 0 HB ILE A 6 -0.762 8.521 -3.161 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -1.584 5.768 -4.150 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -2.545 6.818 -3.128 1.00 0.00 H new ATOM 0 HG21 ILE A 6 0.155 8.008 -5.388 1.00 0.00 H new ATOM 0 HG22 ILE A 6 1.425 8.025 -4.141 1.00 0.00 H new ATOM 0 HG23 ILE A 6 0.808 6.475 -4.762 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -3.290 6.939 -5.455 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -2.637 8.508 -4.926 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -1.660 7.442 -5.964 1.00 0.00 H new ATOM 86 N PRO A 7 2.386 7.024 -1.636 1.00 0.00 N ATOM 87 CA PRO A 7 2.643 5.704 -2.223 1.00 0.00 C ATOM 88 C PRO A 7 2.074 4.572 -1.373 1.00 0.00 C ATOM 89 O PRO A 7 2.010 4.673 -0.147 1.00 0.00 O ATOM 90 CB PRO A 7 4.169 5.625 -2.268 1.00 0.00 C ATOM 91 CG PRO A 7 4.627 6.538 -1.184 1.00 0.00 C ATOM 92 CD PRO A 7 3.619 7.652 -1.128 1.00 0.00 C ATOM 0 HA PRO A 7 2.170 5.593 -3.199 1.00 0.00 H new ATOM 0 HB2 PRO A 7 4.518 4.606 -2.101 1.00 0.00 H new ATOM 0 HB3 PRO A 7 4.553 5.939 -3.239 1.00 0.00 H new ATOM 0 HG2 PRO A 7 4.683 6.014 -0.230 1.00 0.00 H new ATOM 0 HG3 PRO A 7 5.624 6.924 -1.394 1.00 0.00 H new ATOM 0 HD2 PRO A 7 3.490 8.026 -0.112 1.00 0.00 H new ATOM 0 HD3 PRO A 7 3.922 8.499 -1.744 1.00 0.00 H new ATOM 100 N PRO A 8 1.654 3.474 -2.019 1.00 0.00 N ATOM 101 CA PRO A 8 1.088 2.314 -1.326 1.00 0.00 C ATOM 102 C PRO A 8 2.151 1.503 -0.591 1.00 0.00 C ATOM 103 O PRO A 8 3.205 1.195 -1.146 1.00 0.00 O ATOM 104 CB PRO A 8 0.480 1.491 -2.462 1.00 0.00 C ATOM 105 CG PRO A 8 1.294 1.843 -3.660 1.00 0.00 C ATOM 106 CD PRO A 8 1.699 3.282 -3.480 1.00 0.00 C ATOM 0 HA PRO A 8 0.371 2.605 -0.558 1.00 0.00 H new ATOM 0 HB2 PRO A 8 0.530 0.423 -2.249 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -0.571 1.737 -2.611 1.00 0.00 H new ATOM 0 HG2 PRO A 8 2.169 1.199 -3.740 1.00 0.00 H new ATOM 0 HG3 PRO A 8 0.717 1.712 -4.576 1.00 0.00 H new ATOM 0 HD2 PRO A 8 2.696 3.471 -3.879 1.00 0.00 H new ATOM 0 HD3 PRO A 8 1.016 3.958 -3.995 1.00 0.00 H new ATOM 114 N GLN A 9 1.865 1.160 0.661 1.00 0.00 N ATOM 115 CA GLN A 9 2.796 0.385 1.472 1.00 0.00 C ATOM 116 C GLN A 9 2.104 -0.827 2.088 1.00 0.00 C ATOM 117 O GLN A 9 0.899 -0.806 2.337 1.00 0.00 O ATOM 118 CB GLN A 9 3.395 1.259 2.575 1.00 0.00 C ATOM 119 CG GLN A 9 2.360 1.818 3.538 1.00 0.00 C ATOM 120 CD GLN A 9 2.792 1.707 4.987 1.00 0.00 C ATOM 121 OE1 GLN A 9 3.116 2.706 5.628 1.00 0.00 O ATOM 122 NE2 GLN A 9 2.799 0.486 5.510 1.00 0.00 N ATOM 0 H GLN A 9 0.996 1.407 1.135 1.00 0.00 H new ATOM 0 HA GLN A 9 3.597 0.032 0.822 1.00 0.00 H new ATOM 0 HB2 GLN A 9 4.122 0.673 3.137 1.00 0.00 H new ATOM 0 HB3 GLN A 9 3.937 2.086 2.117 1.00 0.00 H new ATOM 0 HG2 GLN A 9 2.173 2.865 3.298 1.00 0.00 H new ATOM 0 HG3 GLN A 9 1.418 1.287 3.402 1.00 0.00 H new ATOM 0 HE21 GLN A 9 2.522 -0.314 4.941 1.00 0.00 H new ATOM 0 HE22 GLN A 9 3.081 0.349 6.481 1.00 0.00 H new ATOM 131 N CYS A 10 2.875 -1.883 2.332 1.00 0.00 N ATOM 132 CA CYS A 10 2.335 -3.103 2.920 1.00 0.00 C ATOM 133 C CYS A 10 2.862 -3.304 4.337 1.00 0.00 C ATOM 134 O CYS A 10 4.069 -3.267 4.573 1.00 0.00 O ATOM 135 CB CYS A 10 2.692 -4.313 2.055 1.00 0.00 C ATOM 136 SG CYS A 10 1.459 -4.700 0.770 1.00 0.00 S ATOM 0 H CYS A 10 3.875 -1.918 2.132 1.00 0.00 H new ATOM 0 HA CYS A 10 1.250 -3.005 2.965 1.00 0.00 H new ATOM 0 HB2 CYS A 10 3.655 -4.133 1.577 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.814 -5.183 2.700 1.00 0.00 H new ATOM 0 HG CYS A 10 1.851 -5.736 0.090 1.00 0.00 H new