USER MOD reduce.3.24.130724 H: found=0, std=0, add=71, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 71 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 170:sc= -0.215 USER MOD Set 1.2: A 5 SER OG : rot 102:sc= -0.754 USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 GLN : amide:sc= -0.27 X(o=-0.27,f=-0.072) USER MOD Single : A 10 CYS SG : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 24 N THR A 3 -2.182 -1.701 3.569 1.00 0.00 N ATOM 25 CA THR A 3 -3.205 -0.806 4.097 1.00 0.00 C ATOM 26 C THR A 3 -3.382 0.410 3.195 1.00 0.00 C ATOM 27 O THR A 3 -2.734 0.523 2.154 1.00 0.00 O ATOM 28 CB THR A 3 -2.839 -0.358 5.512 1.00 0.00 C ATOM 29 OG1 THR A 3 -1.747 0.545 5.485 1.00 0.00 O ATOM 30 CG2 THR A 3 -2.464 -1.504 6.426 1.00 0.00 C ATOM 0 HA THR A 3 -4.148 -1.351 4.129 1.00 0.00 H new ATOM 0 HB THR A 3 -3.737 0.119 5.905 1.00 0.00 H new ATOM 0 HG1 THR A 3 -1.630 0.944 6.373 1.00 0.00 H new ATOM 0 HG21 THR A 3 -2.216 -1.115 7.414 1.00 0.00 H new ATOM 0 HG22 THR A 3 -3.304 -2.194 6.508 1.00 0.00 H new ATOM 0 HG23 THR A 3 -1.602 -2.029 6.016 1.00 0.00 H new ATOM 38 N LYS A 4 -4.261 1.320 3.601 1.00 0.00 N ATOM 39 CA LYS A 4 -4.522 2.529 2.829 1.00 0.00 C ATOM 40 C LYS A 4 -3.763 3.720 3.407 1.00 0.00 C ATOM 41 O LYS A 4 -4.215 4.861 3.311 1.00 0.00 O ATOM 42 CB LYS A 4 -6.022 2.829 2.805 1.00 0.00 C ATOM 43 CG LYS A 4 -6.447 3.714 1.643 1.00 0.00 C ATOM 44 CD LYS A 4 -7.660 4.557 1.999 1.00 0.00 C ATOM 45 CE LYS A 4 -8.956 3.853 1.630 1.00 0.00 C ATOM 46 NZ LYS A 4 -10.062 4.200 2.563 1.00 0.00 N ATOM 0 H LYS A 4 -4.805 1.243 4.461 1.00 0.00 H new ATOM 0 HA LYS A 4 -4.175 2.361 1.810 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -6.571 1.889 2.755 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -6.302 3.313 3.741 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -5.620 4.366 1.359 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -6.676 3.094 0.776 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -7.653 4.773 3.067 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -7.604 5.514 1.480 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -9.240 4.125 0.613 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -8.798 2.774 1.639 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -10.928 3.700 2.277 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -9.802 3.917 3.530 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -10.230 5.226 2.536 1.00 0.00 H new ATOM 60 N SER A 5 -2.609 3.447 4.008 1.00 0.00 N ATOM 61 CA SER A 5 -1.790 4.498 4.600 1.00 0.00 C ATOM 62 C SER A 5 -1.029 5.266 3.525 1.00 0.00 C ATOM 63 O SER A 5 -0.952 4.833 2.374 1.00 0.00 O ATOM 64 CB SER A 5 -0.808 3.902 5.610 1.00 0.00 C ATOM 65 OG SER A 5 0.149 3.078 4.967 1.00 0.00 O ATOM 0 H SER A 5 -2.221 2.508 4.098 1.00 0.00 H new ATOM 0 HA SER A 5 -2.453 5.192 5.116 1.00 0.00 H new ATOM 0 HB2 SER A 5 -0.300 4.704 6.145 1.00 0.00 H new ATOM 0 HB3 SER A 5 -1.354 3.319 6.352 1.00 0.00 H new ATOM 0 HG SER A 5 0.995 3.565 4.881 1.00 0.00 H new ATOM 71 N ILE A 6 -0.470 6.410 3.905 1.00 0.00 N ATOM 72 CA ILE A 6 0.284 7.242 2.976 1.00 0.00 C ATOM 73 C ILE A 6 1.685 7.546 3.520 1.00 0.00 C ATOM 74 O ILE A 6 1.840 8.431 4.362 1.00 0.00 O ATOM 75 CB ILE A 6 -0.443 8.573 2.704 1.00 0.00 C ATOM 76 CG1 ILE A 6 -1.909 8.316 2.355 1.00 0.00 C ATOM 77 CG2 ILE A 6 0.250 9.335 1.583 1.00 0.00 C ATOM 78 CD1 ILE A 6 -2.716 9.583 2.162 1.00 0.00 C ATOM 0 H ILE A 6 -0.526 6.783 4.853 1.00 0.00 H new ATOM 0 HA ILE A 6 0.370 6.681 2.045 1.00 0.00 H new ATOM 0 HB ILE A 6 -0.406 9.182 3.607 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -1.958 7.721 1.443 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -2.364 7.722 3.148 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -0.275 10.273 1.402 1.00 0.00 H new ATOM 0 HG22 ILE A 6 1.281 9.545 1.869 1.00 0.00 H new ATOM 0 HG23 ILE A 6 0.241 8.733 0.674 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -3.746 9.324 1.917 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -2.698 10.169 3.081 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -2.286 10.168 1.349 1.00 0.00 H new ATOM 90 N PRO A 7 2.736 6.823 3.060 1.00 0.00 N ATOM 91 CA PRO A 7 2.628 5.750 2.056 1.00 0.00 C ATOM 92 C PRO A 7 1.986 4.482 2.623 1.00 0.00 C ATOM 93 O PRO A 7 2.037 4.243 3.830 1.00 0.00 O ATOM 94 CB PRO A 7 4.081 5.483 1.667 1.00 0.00 C ATOM 95 CG PRO A 7 4.865 5.860 2.874 1.00 0.00 C ATOM 96 CD PRO A 7 4.131 7.014 3.501 1.00 0.00 C ATOM 0 HA PRO A 7 1.993 6.039 1.219 1.00 0.00 H new ATOM 0 HB2 PRO A 7 4.236 4.437 1.404 1.00 0.00 H new ATOM 0 HB3 PRO A 7 4.376 6.076 0.801 1.00 0.00 H new ATOM 0 HG2 PRO A 7 4.941 5.022 3.568 1.00 0.00 H new ATOM 0 HG3 PRO A 7 5.882 6.144 2.605 1.00 0.00 H new ATOM 0 HD2 PRO A 7 4.213 6.998 4.588 1.00 0.00 H new ATOM 0 HD3 PRO A 7 4.529 7.972 3.166 1.00 0.00 H new ATOM 104 N PRO A 8 1.372 3.645 1.760 1.00 0.00 N ATOM 105 CA PRO A 8 0.726 2.402 2.198 1.00 0.00 C ATOM 106 C PRO A 8 1.676 1.502 2.980 1.00 0.00 C ATOM 107 O PRO A 8 2.891 1.550 2.790 1.00 0.00 O ATOM 108 CB PRO A 8 0.310 1.728 0.888 1.00 0.00 C ATOM 109 CG PRO A 8 0.210 2.838 -0.100 1.00 0.00 C ATOM 110 CD PRO A 8 1.257 3.839 0.300 1.00 0.00 C ATOM 0 HA PRO A 8 -0.108 2.596 2.873 1.00 0.00 H new ATOM 0 HB2 PRO A 8 1.044 0.986 0.575 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -0.642 1.208 0.996 1.00 0.00 H new ATOM 0 HG2 PRO A 8 0.382 2.476 -1.114 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -0.784 3.285 -0.086 1.00 0.00 H new ATOM 0 HD2 PRO A 8 2.204 3.654 -0.206 1.00 0.00 H new ATOM 0 HD3 PRO A 8 0.956 4.857 0.052 1.00 0.00 H new ATOM 118 N GLN A 9 1.113 0.679 3.859 1.00 0.00 N ATOM 119 CA GLN A 9 1.909 -0.236 4.669 1.00 0.00 C ATOM 120 C GLN A 9 1.676 -1.682 4.245 1.00 0.00 C ATOM 121 O GLN A 9 0.612 -2.249 4.498 1.00 0.00 O ATOM 122 CB GLN A 9 1.570 -0.068 6.151 1.00 0.00 C ATOM 123 CG GLN A 9 2.406 0.989 6.851 1.00 0.00 C ATOM 124 CD GLN A 9 3.510 0.391 7.702 1.00 0.00 C ATOM 125 OE1 GLN A 9 4.676 0.766 7.580 1.00 0.00 O ATOM 126 NE2 GLN A 9 3.146 -0.545 8.570 1.00 0.00 N ATOM 0 H GLN A 9 0.109 0.627 4.028 1.00 0.00 H new ATOM 0 HA GLN A 9 2.961 0.005 4.514 1.00 0.00 H new ATOM 0 HB2 GLN A 9 0.516 0.193 6.246 1.00 0.00 H new ATOM 0 HB3 GLN A 9 1.709 -1.023 6.657 1.00 0.00 H new ATOM 0 HG2 GLN A 9 2.846 1.652 6.105 1.00 0.00 H new ATOM 0 HG3 GLN A 9 1.759 1.601 7.479 1.00 0.00 H new ATOM 0 HE21 GLN A 9 2.168 -0.825 8.637 1.00 0.00 H new ATOM 0 HE22 GLN A 9 3.845 -0.984 9.170 1.00 0.00 H new ATOM 135 N CYS A 10 2.675 -2.274 3.598 1.00 0.00 N ATOM 136 CA CYS A 10 2.574 -3.654 3.140 1.00 0.00 C ATOM 137 C CYS A 10 3.288 -4.599 4.100 1.00 0.00 C ATOM 138 O CYS A 10 4.385 -4.305 4.576 1.00 0.00 O ATOM 139 CB CYS A 10 3.165 -3.794 1.737 1.00 0.00 C ATOM 140 SG CYS A 10 2.372 -2.733 0.486 1.00 0.00 S ATOM 0 H CYS A 10 3.562 -1.820 3.380 1.00 0.00 H new ATOM 0 HA CYS A 10 1.518 -3.923 3.110 1.00 0.00 H new ATOM 0 HB2 CYS A 10 4.228 -3.557 1.777 1.00 0.00 H new ATOM 0 HB3 CYS A 10 3.082 -4.834 1.421 1.00 0.00 H new ATOM 0 HG CYS A 10 2.942 -2.921 -0.667 1.00 0.00 H new ATOM 145 N TYR A 11 2.659 -5.734 4.379 1.00 0.00 N ATOM 146 CA TYR A 11 3.232 -6.725 5.282 1.00 0.00 C ATOM 147 C TYR A 11 3.873 -7.867 4.502 1.00 0.00 C ATOM 148 O TYR A 11 3.357 -8.203 3.415 1.00 0.00 O ATOM 149 CB TYR A 11 2.154 -7.271 6.221 1.00 0.00 C ATOM 150 CG TYR A 11 1.919 -6.408 7.441 1.00 0.00 C ATOM 151 CD1 TYR A 11 1.801 -5.028 7.326 1.00 0.00 C ATOM 152 CD2 TYR A 11 1.816 -6.972 8.706 1.00 0.00 C ATOM 153 CE1 TYR A 11 1.586 -4.236 8.438 1.00 0.00 C ATOM 154 CE2 TYR A 11 1.601 -6.187 9.821 1.00 0.00 C ATOM 155 CZ TYR A 11 1.486 -4.820 9.683 1.00 0.00 C ATOM 156 OH TYR A 11 1.273 -4.035 10.792 1.00 0.00 O ATOM 157 OXT TYR A 11 4.885 -8.417 4.984 1.00 0.00 O ATOM 0 H TYR A 11 1.751 -5.991 3.993 1.00 0.00 H new ATOM 0 HA TYR A 11 4.006 -6.237 5.874 1.00 0.00 H new ATOM 0 HB2 TYR A 11 1.219 -7.368 5.669 1.00 0.00 H new ATOM 0 HB3 TYR A 11 2.439 -8.272 6.544 1.00 0.00 H new ATOM 0 HD1 TYR A 11 1.879 -4.567 6.352 1.00 0.00 H new ATOM 0 HD2 TYR A 11 1.906 -8.042 8.819 1.00 0.00 H new ATOM 0 HE1 TYR A 11 1.497 -3.165 8.332 1.00 0.00 H new ATOM 0 HE2 TYR A 11 1.523 -6.642 10.797 1.00 0.00 H new ATOM 0 HH TYR A 11 1.226 -4.602 11.590 1.00 0.00 H new