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 160:sc= -0.7 USER MOD Set 1.2: A 5 SER OG : rot 94:sc= -0.257 USER MOD Set 1.3: A 9 GLN : amide:sc= -0.0104 X(o=-0.97,f=-0.82) 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 -2.210 -1.814 3.613 1.00 0.00 N ATOM 25 CA THR A 3 -3.212 -0.956 4.236 1.00 0.00 C ATOM 26 C THR A 3 -3.442 0.306 3.410 1.00 0.00 C ATOM 27 O THR A 3 -2.762 0.539 2.412 1.00 0.00 O ATOM 28 CB THR A 3 -2.777 -0.579 5.653 1.00 0.00 C ATOM 29 OG1 THR A 3 -1.638 0.261 5.622 1.00 0.00 O ATOM 30 CG2 THR A 3 -2.440 -1.777 6.515 1.00 0.00 C ATOM 0 HA THR A 3 -4.149 -1.511 4.284 1.00 0.00 H new ATOM 0 HB THR A 3 -3.634 -0.066 6.090 1.00 0.00 H new ATOM 0 HG1 THR A 3 -1.564 0.744 6.472 1.00 0.00 H new ATOM 0 HG21 THR A 3 -2.139 -1.439 7.507 1.00 0.00 H new ATOM 0 HG22 THR A 3 -3.315 -2.421 6.601 1.00 0.00 H new ATOM 0 HG23 THR A 3 -1.622 -2.335 6.059 1.00 0.00 H new ATOM 38 N LYS A 4 -4.409 1.115 3.834 1.00 0.00 N ATOM 39 CA LYS A 4 -4.733 2.353 3.134 1.00 0.00 C ATOM 40 C LYS A 4 -4.021 3.543 3.774 1.00 0.00 C ATOM 41 O LYS A 4 -4.658 4.497 4.226 1.00 0.00 O ATOM 42 CB LYS A 4 -6.247 2.578 3.129 1.00 0.00 C ATOM 43 CG LYS A 4 -6.887 2.442 4.501 1.00 0.00 C ATOM 44 CD LYS A 4 -8.167 3.255 4.603 1.00 0.00 C ATOM 45 CE LYS A 4 -8.456 3.662 6.039 1.00 0.00 C ATOM 46 NZ LYS A 4 -9.316 2.666 6.736 1.00 0.00 N ATOM 0 H LYS A 4 -4.981 0.935 4.659 1.00 0.00 H new ATOM 0 HA LYS A 4 -4.387 2.264 2.104 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -6.457 3.573 2.737 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -6.710 1.863 2.449 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -7.105 1.393 4.699 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -6.184 2.772 5.266 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -8.084 4.146 3.981 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -9.002 2.672 4.214 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -7.517 3.773 6.581 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -8.947 4.635 6.049 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -9.490 2.980 7.712 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -10.223 2.578 6.234 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -8.837 1.743 6.750 1.00 0.00 H new ATOM 60 N SER A 5 -2.694 3.480 3.806 1.00 0.00 N ATOM 61 CA SER A 5 -1.890 4.550 4.388 1.00 0.00 C ATOM 62 C SER A 5 -1.061 5.253 3.316 1.00 0.00 C ATOM 63 O SER A 5 -0.925 4.755 2.198 1.00 0.00 O ATOM 64 CB SER A 5 -0.970 3.991 5.475 1.00 0.00 C ATOM 65 OG SER A 5 -0.056 3.052 4.935 1.00 0.00 O ATOM 0 H SER A 5 -2.152 2.699 3.436 1.00 0.00 H new ATOM 0 HA SER A 5 -2.567 5.278 4.834 1.00 0.00 H new ATOM 0 HB2 SER A 5 -0.422 4.806 5.947 1.00 0.00 H new ATOM 0 HB3 SER A 5 -1.568 3.516 6.253 1.00 0.00 H new ATOM 0 HG SER A 5 0.783 3.505 4.708 1.00 0.00 H new ATOM 71 N ILE A 6 -0.512 6.412 3.665 1.00 0.00 N ATOM 72 CA ILE A 6 0.301 7.184 2.732 1.00 0.00 C ATOM 73 C ILE A 6 1.585 7.688 3.405 1.00 0.00 C ATOM 74 O ILE A 6 1.536 8.635 4.188 1.00 0.00 O ATOM 75 CB ILE A 6 -0.478 8.393 2.182 1.00 0.00 C ATOM 76 CG1 ILE A 6 -1.855 7.954 1.680 1.00 0.00 C ATOM 77 CG2 ILE A 6 0.308 9.068 1.068 1.00 0.00 C ATOM 78 CD1 ILE A 6 -1.794 6.960 0.540 1.00 0.00 C ATOM 0 H ILE A 6 -0.615 6.837 4.586 1.00 0.00 H new ATOM 0 HA ILE A 6 0.560 6.517 1.909 1.00 0.00 H new ATOM 0 HB ILE A 6 -0.618 9.113 2.988 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -2.411 7.512 2.507 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -2.412 8.833 1.356 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -0.256 9.921 0.690 1.00 0.00 H new ATOM 0 HG22 ILE A 6 1.267 9.411 1.456 1.00 0.00 H new ATOM 0 HG23 ILE A 6 0.477 8.357 0.259 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -2.806 6.693 0.235 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -1.267 7.406 -0.303 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -1.265 6.064 0.866 1.00 0.00 H new ATOM 90 N PRO A 7 2.760 7.073 3.121 1.00 0.00 N ATOM 91 CA PRO A 7 2.898 5.934 2.195 1.00 0.00 C ATOM 92 C PRO A 7 2.200 4.677 2.715 1.00 0.00 C ATOM 93 O PRO A 7 2.067 4.493 3.924 1.00 0.00 O ATOM 94 CB PRO A 7 4.411 5.711 2.115 1.00 0.00 C ATOM 95 CG PRO A 7 4.948 6.294 3.375 1.00 0.00 C ATOM 96 CD PRO A 7 4.059 7.460 3.700 1.00 0.00 C ATOM 0 HA PRO A 7 2.436 6.140 1.229 1.00 0.00 H new ATOM 0 HB2 PRO A 7 4.651 4.651 2.036 1.00 0.00 H new ATOM 0 HB3 PRO A 7 4.837 6.201 1.239 1.00 0.00 H new ATOM 0 HG2 PRO A 7 4.939 5.559 4.180 1.00 0.00 H new ATOM 0 HG3 PRO A 7 5.982 6.615 3.248 1.00 0.00 H new ATOM 0 HD2 PRO A 7 3.987 7.622 4.775 1.00 0.00 H new ATOM 0 HD3 PRO A 7 4.434 8.385 3.262 1.00 0.00 H new ATOM 104 N PRO A 8 1.738 3.788 1.810 1.00 0.00 N ATOM 105 CA PRO A 8 1.052 2.553 2.207 1.00 0.00 C ATOM 106 C PRO A 8 1.919 1.667 3.094 1.00 0.00 C ATOM 107 O PRO A 8 3.127 1.874 3.206 1.00 0.00 O ATOM 108 CB PRO A 8 0.757 1.848 0.878 1.00 0.00 C ATOM 109 CG PRO A 8 0.825 2.920 -0.154 1.00 0.00 C ATOM 110 CD PRO A 8 1.840 3.909 0.342 1.00 0.00 C ATOM 0 HA PRO A 8 0.159 2.764 2.795 1.00 0.00 H new ATOM 0 HB2 PRO A 8 1.486 1.062 0.679 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -0.225 1.376 0.892 1.00 0.00 H new ATOM 0 HG2 PRO A 8 1.118 2.512 -1.121 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -0.147 3.394 -0.289 1.00 0.00 H new ATOM 0 HD2 PRO A 8 2.842 3.670 -0.013 1.00 0.00 H new ATOM 0 HD3 PRO A 8 1.615 4.921 0.005 1.00 0.00 H new ATOM 118 N GLN A 9 1.293 0.676 3.720 1.00 0.00 N ATOM 119 CA GLN A 9 2.002 -0.247 4.596 1.00 0.00 C ATOM 120 C GLN A 9 1.679 -1.692 4.230 1.00 0.00 C ATOM 121 O GLN A 9 0.566 -2.165 4.456 1.00 0.00 O ATOM 122 CB GLN A 9 1.635 0.012 6.057 1.00 0.00 C ATOM 123 CG GLN A 9 2.518 1.051 6.730 1.00 0.00 C ATOM 124 CD GLN A 9 1.810 1.772 7.860 1.00 0.00 C ATOM 125 OE1 GLN A 9 0.697 2.270 7.694 1.00 0.00 O ATOM 126 NE2 GLN A 9 2.456 1.833 9.020 1.00 0.00 N ATOM 0 H GLN A 9 0.293 0.492 3.636 1.00 0.00 H new ATOM 0 HA GLN A 9 3.072 -0.083 4.465 1.00 0.00 H new ATOM 0 HB2 GLN A 9 0.597 0.340 6.110 1.00 0.00 H new ATOM 0 HB3 GLN A 9 1.702 -0.924 6.611 1.00 0.00 H new ATOM 0 HG2 GLN A 9 3.413 0.565 7.118 1.00 0.00 H new ATOM 0 HG3 GLN A 9 2.846 1.779 5.988 1.00 0.00 H new ATOM 0 HE21 GLN A 9 3.378 1.406 9.114 1.00 0.00 H new ATOM 0 HE22 GLN A 9 2.030 2.307 9.817 1.00 0.00 H new ATOM 135 N CYS A 10 2.658 -2.386 3.661 1.00 0.00 N ATOM 136 CA CYS A 10 2.476 -3.776 3.262 1.00 0.00 C ATOM 137 C CYS A 10 3.128 -4.721 4.265 1.00 0.00 C ATOM 138 O CYS A 10 4.003 -4.322 5.033 1.00 0.00 O ATOM 139 CB CYS A 10 3.061 -4.007 1.868 1.00 0.00 C ATOM 140 SG CYS A 10 2.550 -2.766 0.635 1.00 0.00 S ATOM 0 H CYS A 10 3.585 -2.009 3.466 1.00 0.00 H new ATOM 0 HA CYS A 10 1.406 -3.985 3.239 1.00 0.00 H new ATOM 0 HB2 CYS A 10 4.149 -4.009 1.937 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.762 -4.995 1.519 1.00 0.00 H new ATOM 0 HG CYS A 10 3.096 -3.043 -0.512 1.00 0.00 H new ATOM 145 N TYR A 11 2.692 -5.976 4.254 1.00 0.00 N ATOM 146 CA TYR A 11 3.230 -6.980 5.165 1.00 0.00 C ATOM 147 C TYR A 11 3.270 -8.351 4.499 1.00 0.00 C ATOM 148 O TYR A 11 3.901 -9.267 5.068 1.00 0.00 O ATOM 149 CB TYR A 11 2.388 -7.044 6.439 1.00 0.00 C ATOM 150 CG TYR A 11 2.729 -5.970 7.450 1.00 0.00 C ATOM 151 CD1 TYR A 11 2.136 -4.715 7.390 1.00 0.00 C ATOM 152 CD2 TYR A 11 3.645 -6.213 8.466 1.00 0.00 C ATOM 153 CE1 TYR A 11 2.445 -3.734 8.311 1.00 0.00 C ATOM 154 CE2 TYR A 11 3.959 -5.237 9.393 1.00 0.00 C ATOM 155 CZ TYR A 11 3.357 -4.000 9.311 1.00 0.00 C ATOM 156 OH TYR A 11 3.668 -3.025 10.231 1.00 0.00 O ATOM 157 OXT TYR A 11 2.669 -8.499 3.415 1.00 0.00 O ATOM 0 H TYR A 11 1.968 -6.322 3.625 1.00 0.00 H new ATOM 0 HA TYR A 11 4.249 -6.692 5.425 1.00 0.00 H new ATOM 0 HB2 TYR A 11 1.335 -6.958 6.172 1.00 0.00 H new ATOM 0 HB3 TYR A 11 2.520 -8.022 6.902 1.00 0.00 H new ATOM 0 HD1 TYR A 11 1.421 -4.503 6.609 1.00 0.00 H new ATOM 0 HD2 TYR A 11 4.120 -7.181 8.533 1.00 0.00 H new ATOM 0 HE1 TYR A 11 1.975 -2.764 8.249 1.00 0.00 H new ATOM 0 HE2 TYR A 11 4.672 -5.443 10.177 1.00 0.00 H new ATOM 0 HH TYR A 11 4.326 -3.374 10.868 1.00 0.00 H new