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 110:sc= 1.49 USER MOD Set 1.2: A 5 SER OG : rot 139:sc= 2.17 USER MOD Set 1.3: A 9 GLN : amide:sc= 0.837 K(o=4.5,f=0.28) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 -2.074 -1.790 3.677 1.00 0.00 N ATOM 25 CA THR A 3 -2.998 -0.816 4.246 1.00 0.00 C ATOM 26 C THR A 3 -3.250 0.329 3.269 1.00 0.00 C ATOM 27 O THR A 3 -2.653 0.385 2.194 1.00 0.00 O ATOM 28 CB THR A 3 -2.445 -0.265 5.562 1.00 0.00 C ATOM 29 OG1 THR A 3 -1.161 0.304 5.368 1.00 0.00 O ATOM 30 CG2 THR A 3 -2.322 -1.317 6.644 1.00 0.00 C ATOM 0 HA THR A 3 -3.944 -1.321 4.440 1.00 0.00 H new ATOM 0 HB THR A 3 -3.164 0.487 5.887 1.00 0.00 H new ATOM 0 HG1 THR A 3 -1.217 1.278 5.463 1.00 0.00 H new ATOM 0 HG21 THR A 3 -1.924 -0.861 7.551 1.00 0.00 H new ATOM 0 HG22 THR A 3 -3.304 -1.742 6.852 1.00 0.00 H new ATOM 0 HG23 THR A 3 -1.649 -2.106 6.309 1.00 0.00 H new ATOM 38 N LYS A 4 -4.138 1.241 3.652 1.00 0.00 N ATOM 39 CA LYS A 4 -4.469 2.386 2.812 1.00 0.00 C ATOM 40 C LYS A 4 -3.876 3.669 3.386 1.00 0.00 C ATOM 41 O LYS A 4 -4.501 4.729 3.340 1.00 0.00 O ATOM 42 CB LYS A 4 -5.987 2.523 2.676 1.00 0.00 C ATOM 43 CG LYS A 4 -6.580 1.654 1.580 1.00 0.00 C ATOM 44 CD LYS A 4 -7.928 2.184 1.119 1.00 0.00 C ATOM 45 CE LYS A 4 -7.778 3.151 -0.044 1.00 0.00 C ATOM 46 NZ LYS A 4 -9.013 3.953 -0.263 1.00 0.00 N ATOM 0 H LYS A 4 -4.641 1.209 4.539 1.00 0.00 H new ATOM 0 HA LYS A 4 -4.039 2.220 1.824 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -6.453 2.263 3.626 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -6.233 3.566 2.474 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -5.894 1.615 0.734 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -6.694 0.633 1.945 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -8.565 1.351 0.821 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -8.426 2.686 1.949 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -6.939 3.821 0.147 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -7.541 2.594 -0.951 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -8.869 4.600 -1.065 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -9.808 3.316 -0.470 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -9.225 4.504 0.593 1.00 0.00 H new ATOM 60 N SER A 5 -2.667 3.564 3.926 1.00 0.00 N ATOM 61 CA SER A 5 -1.988 4.713 4.510 1.00 0.00 C ATOM 62 C SER A 5 -1.077 5.387 3.487 1.00 0.00 C ATOM 63 O SER A 5 -0.755 4.808 2.450 1.00 0.00 O ATOM 64 CB SER A 5 -1.172 4.284 5.730 1.00 0.00 C ATOM 65 OG SER A 5 -0.722 2.948 5.598 1.00 0.00 O ATOM 0 H SER A 5 -2.137 2.694 3.971 1.00 0.00 H new ATOM 0 HA SER A 5 -2.747 5.430 4.822 1.00 0.00 H new ATOM 0 HB2 SER A 5 -0.317 4.949 5.851 1.00 0.00 H new ATOM 0 HB3 SER A 5 -1.780 4.379 6.630 1.00 0.00 H new ATOM 0 HG SER A 5 0.203 2.881 5.916 1.00 0.00 H new ATOM 71 N ILE A 6 -0.668 6.615 3.789 1.00 0.00 N ATOM 72 CA ILE A 6 0.204 7.373 2.901 1.00 0.00 C ATOM 73 C ILE A 6 1.524 7.727 3.597 1.00 0.00 C ATOM 74 O ILE A 6 1.549 8.617 4.448 1.00 0.00 O ATOM 75 CB ILE A 6 -0.474 8.673 2.431 1.00 0.00 C ATOM 76 CG1 ILE A 6 -1.883 8.381 1.911 1.00 0.00 C ATOM 77 CG2 ILE A 6 0.364 9.348 1.356 1.00 0.00 C ATOM 78 CD1 ILE A 6 -2.962 8.559 2.956 1.00 0.00 C ATOM 0 H ILE A 6 -0.928 7.107 4.644 1.00 0.00 H new ATOM 0 HA ILE A 6 0.407 6.740 2.037 1.00 0.00 H new ATOM 0 HB ILE A 6 -0.555 9.351 3.281 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -2.094 9.038 1.067 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -1.918 7.359 1.535 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -0.128 10.266 1.034 1.00 0.00 H new ATOM 0 HG22 ILE A 6 1.349 9.586 1.758 1.00 0.00 H new ATOM 0 HG23 ILE A 6 0.473 8.676 0.504 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -3.934 8.335 2.517 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -2.776 7.882 3.790 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -2.954 9.588 3.315 1.00 0.00 H new ATOM 90 N PRO A 7 2.648 7.046 3.262 1.00 0.00 N ATOM 91 CA PRO A 7 2.699 5.970 2.257 1.00 0.00 C ATOM 92 C PRO A 7 2.021 4.688 2.739 1.00 0.00 C ATOM 93 O PRO A 7 1.882 4.470 3.943 1.00 0.00 O ATOM 94 CB PRO A 7 4.197 5.738 2.061 1.00 0.00 C ATOM 95 CG PRO A 7 4.811 6.153 3.351 1.00 0.00 C ATOM 96 CD PRO A 7 3.975 7.293 3.860 1.00 0.00 C ATOM 0 HA PRO A 7 2.172 6.244 1.343 1.00 0.00 H new ATOM 0 HB2 PRO A 7 4.411 4.693 1.838 1.00 0.00 H new ATOM 0 HB3 PRO A 7 4.584 6.327 1.230 1.00 0.00 H new ATOM 0 HG2 PRO A 7 4.819 5.327 4.063 1.00 0.00 H new ATOM 0 HG3 PRO A 7 5.847 6.462 3.209 1.00 0.00 H new ATOM 0 HD2 PRO A 7 3.929 7.301 4.949 1.00 0.00 H new ATOM 0 HD3 PRO A 7 4.381 8.256 3.551 1.00 0.00 H new ATOM 104 N PRO A 8 1.588 3.812 1.806 1.00 0.00 N ATOM 105 CA PRO A 8 0.927 2.553 2.161 1.00 0.00 C ATOM 106 C PRO A 8 1.901 1.537 2.748 1.00 0.00 C ATOM 107 O PRO A 8 3.069 1.490 2.366 1.00 0.00 O ATOM 108 CB PRO A 8 0.373 2.053 0.827 1.00 0.00 C ATOM 109 CG PRO A 8 1.278 2.640 -0.199 1.00 0.00 C ATOM 110 CD PRO A 8 1.707 3.977 0.341 1.00 0.00 C ATOM 0 HA PRO A 8 0.164 2.694 2.927 1.00 0.00 H new ATOM 0 HB2 PRO A 8 0.374 0.964 0.780 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -0.657 2.377 0.679 1.00 0.00 H new ATOM 0 HG2 PRO A 8 2.139 1.995 -0.374 1.00 0.00 H new ATOM 0 HG3 PRO A 8 0.764 2.752 -1.154 1.00 0.00 H new ATOM 0 HD2 PRO A 8 2.728 4.220 0.046 1.00 0.00 H new ATOM 0 HD3 PRO A 8 1.069 4.781 -0.025 1.00 0.00 H new ATOM 118 N GLN A 9 1.411 0.725 3.680 1.00 0.00 N ATOM 119 CA GLN A 9 2.238 -0.290 4.321 1.00 0.00 C ATOM 120 C GLN A 9 1.762 -1.693 3.954 1.00 0.00 C ATOM 121 O GLN A 9 0.562 -1.970 3.951 1.00 0.00 O ATOM 122 CB GLN A 9 2.217 -0.111 5.841 1.00 0.00 C ATOM 123 CG GLN A 9 3.359 0.742 6.367 1.00 0.00 C ATOM 124 CD GLN A 9 3.051 2.226 6.314 1.00 0.00 C ATOM 125 OE1 GLN A 9 1.915 2.644 6.534 1.00 0.00 O ATOM 126 NE2 GLN A 9 4.066 3.030 6.018 1.00 0.00 N ATOM 0 H GLN A 9 0.445 0.751 4.008 1.00 0.00 H new ATOM 0 HA GLN A 9 3.260 -0.169 3.963 1.00 0.00 H new ATOM 0 HB2 GLN A 9 1.270 0.344 6.132 1.00 0.00 H new ATOM 0 HB3 GLN A 9 2.258 -1.092 6.315 1.00 0.00 H new ATOM 0 HG2 GLN A 9 3.577 0.456 7.396 1.00 0.00 H new ATOM 0 HG3 GLN A 9 4.257 0.540 5.783 1.00 0.00 H new ATOM 0 HE21 GLN A 9 4.992 2.639 5.843 1.00 0.00 H new ATOM 0 HE22 GLN A 9 3.920 4.038 5.966 1.00 0.00 H new ATOM 135 N CYS A 10 2.709 -2.572 3.648 1.00 0.00 N ATOM 136 CA CYS A 10 2.387 -3.947 3.282 1.00 0.00 C ATOM 137 C CYS A 10 2.860 -4.919 4.357 1.00 0.00 C ATOM 138 O CYS A 10 3.959 -4.782 4.894 1.00 0.00 O ATOM 139 CB CYS A 10 3.027 -4.303 1.939 1.00 0.00 C ATOM 140 SG CYS A 10 2.467 -3.264 0.551 1.00 0.00 S ATOM 0 H CYS A 10 3.706 -2.358 3.646 1.00 0.00 H new ATOM 0 HA CYS A 10 1.304 -4.029 3.193 1.00 0.00 H new ATOM 0 HB2 CYS A 10 4.110 -4.216 2.030 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.809 -5.346 1.710 1.00 0.00 H new ATOM 0 HG CYS A 10 3.065 -3.639 -0.541 1.00 0.00 H new ATOM 145 N TYR A 11 2.020 -5.901 4.667 1.00 0.00 N ATOM 146 CA TYR A 11 2.349 -6.896 5.680 1.00 0.00 C ATOM 147 C TYR A 11 2.916 -8.158 5.038 1.00 0.00 C ATOM 148 O TYR A 11 3.638 -8.902 5.733 1.00 0.00 O ATOM 149 CB TYR A 11 1.108 -7.240 6.506 1.00 0.00 C ATOM 150 CG TYR A 11 0.838 -6.268 7.634 1.00 0.00 C ATOM 151 CD1 TYR A 11 0.991 -4.899 7.450 1.00 0.00 C ATOM 152 CD2 TYR A 11 0.429 -6.722 8.881 1.00 0.00 C ATOM 153 CE1 TYR A 11 0.744 -4.009 8.480 1.00 0.00 C ATOM 154 CE2 TYR A 11 0.179 -5.838 9.915 1.00 0.00 C ATOM 155 CZ TYR A 11 0.339 -4.485 9.709 1.00 0.00 C ATOM 156 OH TYR A 11 0.092 -3.602 10.736 1.00 0.00 O ATOM 157 OXT TYR A 11 2.632 -8.393 3.844 1.00 0.00 O ATOM 0 H TYR A 11 1.107 -6.029 4.231 1.00 0.00 H new ATOM 0 HA TYR A 11 3.109 -6.474 6.338 1.00 0.00 H new ATOM 0 HB2 TYR A 11 0.240 -7.268 5.847 1.00 0.00 H new ATOM 0 HB3 TYR A 11 1.225 -8.241 6.921 1.00 0.00 H new ATOM 0 HD1 TYR A 11 1.308 -4.524 6.488 1.00 0.00 H new ATOM 0 HD2 TYR A 11 0.304 -7.782 9.046 1.00 0.00 H new ATOM 0 HE1 TYR A 11 0.868 -2.948 8.322 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -0.140 -6.206 10.879 1.00 0.00 H new ATOM 0 HH TYR A 11 -0.186 -4.098 11.534 1.00 0.00 H new