USER MOD reduce.3.24.130724 H: found=0, std=0, add=82, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 82 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 -174:sc= 1.08 USER MOD Set 1.2: A 5 SER OG : rot -65:sc= -0.0587 USER MOD Set 1.3: A 9 GLN : amide:sc= -0.267 K(o=0.75,f=-1.7!) USER MOD Single : A 1 SER N :NH3+ -106:sc= 0.0675 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -2.737 -8.135 2.154 1.00 0.00 N ATOM 2 CA SER A 1 -2.930 -6.860 1.414 1.00 0.00 C ATOM 3 C SER A 1 -2.192 -5.710 2.093 1.00 0.00 C ATOM 4 O SER A 1 -1.667 -5.863 3.196 1.00 0.00 O ATOM 5 CB SER A 1 -4.429 -6.559 1.346 1.00 0.00 C ATOM 6 OG SER A 1 -5.009 -7.113 0.177 1.00 0.00 O ATOM 0 H1 SER A 1 -2.081 -8.746 1.627 1.00 0.00 H new ATOM 0 H2 SER A 1 -2.343 -7.934 3.095 1.00 0.00 H new ATOM 0 H3 SER A 1 -3.652 -8.618 2.258 1.00 0.00 H new ATOM 0 HA SER A 1 -2.521 -6.964 0.409 1.00 0.00 H new ATOM 0 HB2 SER A 1 -4.925 -6.964 2.228 1.00 0.00 H new ATOM 0 HB3 SER A 1 -4.587 -5.481 1.358 1.00 0.00 H new ATOM 0 HG SER A 1 -5.967 -6.908 0.159 1.00 0.00 H new ATOM 14 N CYS A 2 -2.158 -4.560 1.428 1.00 0.00 N ATOM 15 CA CYS A 2 -1.485 -3.385 1.967 1.00 0.00 C ATOM 16 C CYS A 2 -2.495 -2.398 2.544 1.00 0.00 C ATOM 17 O CYS A 2 -3.571 -2.196 1.983 1.00 0.00 O ATOM 18 CB CYS A 2 -0.653 -2.705 0.880 1.00 0.00 C ATOM 19 SG CYS A 2 0.451 -3.836 -0.028 1.00 0.00 S ATOM 0 H CYS A 2 -2.589 -4.417 0.515 1.00 0.00 H new ATOM 0 HA CYS A 2 -0.823 -3.711 2.769 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -1.326 -2.223 0.170 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.053 -1.917 1.336 1.00 0.00 H new ATOM 24 N THR A 3 -2.139 -1.784 3.669 1.00 0.00 N ATOM 25 CA THR A 3 -3.014 -0.818 4.322 1.00 0.00 C ATOM 26 C THR A 3 -3.314 0.359 3.398 1.00 0.00 C ATOM 27 O THR A 3 -2.660 0.535 2.370 1.00 0.00 O ATOM 28 CB THR A 3 -2.376 -0.312 5.616 1.00 0.00 C ATOM 29 OG1 THR A 3 -1.310 0.578 5.335 1.00 0.00 O ATOM 30 CG2 THR A 3 -1.829 -1.422 6.488 1.00 0.00 C ATOM 0 H THR A 3 -1.251 -1.939 4.146 1.00 0.00 H new ATOM 0 HA THR A 3 -3.952 -1.320 4.559 1.00 0.00 H new ATOM 0 HB THR A 3 -3.178 0.190 6.156 1.00 0.00 H new ATOM 0 HG1 THR A 3 -0.855 0.817 6.169 1.00 0.00 H new ATOM 0 HG21 THR A 3 -1.391 -0.994 7.389 1.00 0.00 H new ATOM 0 HG22 THR A 3 -2.637 -2.100 6.764 1.00 0.00 H new ATOM 0 HG23 THR A 3 -1.065 -1.973 5.939 1.00 0.00 H new ATOM 38 N LYS A 4 -4.306 1.159 3.771 1.00 0.00 N ATOM 39 CA LYS A 4 -4.694 2.320 2.977 1.00 0.00 C ATOM 40 C LYS A 4 -4.045 3.590 3.523 1.00 0.00 C ATOM 41 O LYS A 4 -4.696 4.626 3.658 1.00 0.00 O ATOM 42 CB LYS A 4 -6.220 2.464 2.964 1.00 0.00 C ATOM 43 CG LYS A 4 -6.789 2.766 1.588 1.00 0.00 C ATOM 44 CD LYS A 4 -7.271 1.502 0.895 1.00 0.00 C ATOM 45 CE LYS A 4 -6.962 1.531 -0.594 1.00 0.00 C ATOM 46 NZ LYS A 4 -6.567 0.190 -1.105 1.00 0.00 N ATOM 0 H LYS A 4 -4.857 1.025 4.619 1.00 0.00 H new ATOM 0 HA LYS A 4 -4.345 2.171 1.955 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -6.667 1.543 3.339 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -6.508 3.261 3.650 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -7.617 3.469 1.682 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -6.027 3.250 0.976 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -6.796 0.633 1.350 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -8.345 1.392 1.043 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -7.837 1.884 -1.140 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -6.159 2.243 -0.784 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -6.365 0.252 -2.123 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -5.717 -0.136 -0.603 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -7.343 -0.484 -0.947 1.00 0.00 H new ATOM 60 N SER A 5 -2.755 3.500 3.835 1.00 0.00 N ATOM 61 CA SER A 5 -2.017 4.639 4.367 1.00 0.00 C ATOM 62 C SER A 5 -1.112 5.251 3.303 1.00 0.00 C ATOM 63 O SER A 5 -0.797 4.613 2.299 1.00 0.00 O ATOM 64 CB SER A 5 -1.185 4.214 5.577 1.00 0.00 C ATOM 65 OG SER A 5 -0.407 3.067 5.282 1.00 0.00 O ATOM 0 H SER A 5 -2.201 2.650 3.728 1.00 0.00 H new ATOM 0 HA SER A 5 -2.740 5.393 4.678 1.00 0.00 H new ATOM 0 HB2 SER A 5 -0.532 5.033 5.879 1.00 0.00 H new ATOM 0 HB3 SER A 5 -1.844 4.004 6.420 1.00 0.00 H new ATOM 0 HG SER A 5 -0.999 2.307 5.104 1.00 0.00 H new ATOM 71 N ILE A 6 -0.696 6.492 3.534 1.00 0.00 N ATOM 72 CA ILE A 6 0.175 7.194 2.600 1.00 0.00 C ATOM 73 C ILE A 6 1.360 7.836 3.334 1.00 0.00 C ATOM 74 O ILE A 6 1.181 8.832 4.035 1.00 0.00 O ATOM 75 CB ILE A 6 -0.592 8.293 1.839 1.00 0.00 C ATOM 76 CG1 ILE A 6 -1.884 7.727 1.247 1.00 0.00 C ATOM 77 CG2 ILE A 6 0.281 8.889 0.745 1.00 0.00 C ATOM 78 CD1 ILE A 6 -2.714 8.757 0.513 1.00 0.00 C ATOM 0 H ILE A 6 -0.949 7.032 4.361 1.00 0.00 H new ATOM 0 HA ILE A 6 0.543 6.455 1.888 1.00 0.00 H new ATOM 0 HB ILE A 6 -0.852 9.085 2.541 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -1.636 6.917 0.561 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -2.482 7.294 2.049 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -0.275 9.663 0.217 1.00 0.00 H new ATOM 0 HG22 ILE A 6 1.176 9.324 1.190 1.00 0.00 H new ATOM 0 HG23 ILE A 6 0.569 8.107 0.043 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -3.615 8.285 0.120 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -2.993 9.556 1.200 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -2.133 9.173 -0.310 1.00 0.00 H new ATOM 90 N PRO A 7 2.593 7.287 3.200 1.00 0.00 N ATOM 91 CA PRO A 7 2.888 6.097 2.380 1.00 0.00 C ATOM 92 C PRO A 7 2.216 4.834 2.924 1.00 0.00 C ATOM 93 O PRO A 7 2.053 4.688 4.136 1.00 0.00 O ATOM 94 CB PRO A 7 4.411 5.967 2.463 1.00 0.00 C ATOM 95 CG PRO A 7 4.785 6.676 3.718 1.00 0.00 C ATOM 96 CD PRO A 7 3.807 7.808 3.853 1.00 0.00 C ATOM 0 HA PRO A 7 2.513 6.206 1.362 1.00 0.00 H new ATOM 0 HB2 PRO A 7 4.718 4.921 2.493 1.00 0.00 H new ATOM 0 HB3 PRO A 7 4.894 6.416 1.596 1.00 0.00 H new ATOM 0 HG2 PRO A 7 4.730 6.007 4.577 1.00 0.00 H new ATOM 0 HG3 PRO A 7 5.809 7.047 3.668 1.00 0.00 H new ATOM 0 HD2 PRO A 7 3.625 8.060 4.898 1.00 0.00 H new ATOM 0 HD3 PRO A 7 4.169 8.713 3.365 1.00 0.00 H new ATOM 104 N PRO A 8 1.814 3.898 2.038 1.00 0.00 N ATOM 105 CA PRO A 8 1.163 2.654 2.455 1.00 0.00 C ATOM 106 C PRO A 8 2.155 1.642 3.017 1.00 0.00 C ATOM 107 O PRO A 8 3.360 1.750 2.792 1.00 0.00 O ATOM 108 CB PRO A 8 0.546 2.134 1.158 1.00 0.00 C ATOM 109 CG PRO A 8 1.447 2.642 0.087 1.00 0.00 C ATOM 110 CD PRO A 8 1.962 3.973 0.567 1.00 0.00 C ATOM 0 HA PRO A 8 0.440 2.816 3.255 1.00 0.00 H new ATOM 0 HB2 PRO A 8 0.496 1.045 1.151 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -0.472 2.501 1.028 1.00 0.00 H new ATOM 0 HG2 PRO A 8 2.269 1.948 -0.092 1.00 0.00 H new ATOM 0 HG3 PRO A 8 0.910 2.749 -0.855 1.00 0.00 H new ATOM 0 HD2 PRO A 8 3.001 4.128 0.277 1.00 0.00 H new ATOM 0 HD3 PRO A 8 1.387 4.799 0.148 1.00 0.00 H new ATOM 118 N GLN A 9 1.642 0.660 3.750 1.00 0.00 N ATOM 119 CA GLN A 9 2.484 -0.370 4.345 1.00 0.00 C ATOM 120 C GLN A 9 1.913 -1.760 4.081 1.00 0.00 C ATOM 121 O GLN A 9 0.748 -2.029 4.376 1.00 0.00 O ATOM 122 CB GLN A 9 2.624 -0.137 5.852 1.00 0.00 C ATOM 123 CG GLN A 9 3.842 0.690 6.228 1.00 0.00 C ATOM 124 CD GLN A 9 3.491 2.126 6.568 1.00 0.00 C ATOM 125 OE1 GLN A 9 2.329 2.526 6.496 1.00 0.00 O ATOM 126 NE2 GLN A 9 4.497 2.909 6.939 1.00 0.00 N ATOM 0 H GLN A 9 0.646 0.556 3.946 1.00 0.00 H new ATOM 0 HA GLN A 9 3.470 -0.310 3.884 1.00 0.00 H new ATOM 0 HB2 GLN A 9 1.728 0.363 6.219 1.00 0.00 H new ATOM 0 HB3 GLN A 9 2.680 -1.101 6.357 1.00 0.00 H new ATOM 0 HG2 GLN A 9 4.339 0.230 7.082 1.00 0.00 H new ATOM 0 HG3 GLN A 9 4.553 0.680 5.402 1.00 0.00 H new ATOM 0 HE21 GLN A 9 5.445 2.535 6.985 1.00 0.00 H new ATOM 0 HE22 GLN A 9 4.322 3.885 7.178 1.00 0.00 H new ATOM 135 N CYS A 10 2.740 -2.640 3.526 1.00 0.00 N ATOM 136 CA CYS A 10 2.316 -4.002 3.225 1.00 0.00 C ATOM 137 C CYS A 10 2.860 -4.982 4.260 1.00 0.00 C ATOM 138 O CYS A 10 4.015 -4.885 4.675 1.00 0.00 O ATOM 139 CB CYS A 10 2.783 -4.408 1.826 1.00 0.00 C ATOM 140 SG CYS A 10 2.314 -3.235 0.514 1.00 0.00 S ATOM 0 H CYS A 10 3.707 -2.434 3.276 1.00 0.00 H new ATOM 0 HA CYS A 10 1.227 -4.032 3.259 1.00 0.00 H new ATOM 0 HB2 CYS A 10 3.868 -4.513 1.833 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.369 -5.388 1.587 1.00 0.00 H new ATOM 145 N TYR A 11 2.020 -5.925 4.671 1.00 0.00 N ATOM 146 CA TYR A 11 2.416 -6.923 5.657 1.00 0.00 C ATOM 147 C TYR A 11 2.828 -8.226 4.980 1.00 0.00 C ATOM 148 O TYR A 11 3.236 -9.162 5.698 1.00 0.00 O ATOM 149 CB TYR A 11 1.269 -7.183 6.636 1.00 0.00 C ATOM 150 CG TYR A 11 1.183 -6.168 7.754 1.00 0.00 C ATOM 151 CD1 TYR A 11 1.367 -4.812 7.505 1.00 0.00 C ATOM 152 CD2 TYR A 11 0.916 -6.564 9.059 1.00 0.00 C ATOM 153 CE1 TYR A 11 1.288 -3.883 8.523 1.00 0.00 C ATOM 154 CE2 TYR A 11 0.835 -5.639 10.083 1.00 0.00 C ATOM 155 CZ TYR A 11 1.022 -4.300 9.810 1.00 0.00 C ATOM 156 OH TYR A 11 0.943 -3.377 10.827 1.00 0.00 O ATOM 157 OXT TYR A 11 2.741 -8.297 3.736 1.00 0.00 O ATOM 0 H TYR A 11 1.061 -6.019 4.337 1.00 0.00 H new ATOM 0 HA TYR A 11 3.274 -6.535 6.206 1.00 0.00 H new ATOM 0 HB2 TYR A 11 0.328 -7.186 6.087 1.00 0.00 H new ATOM 0 HB3 TYR A 11 1.389 -8.177 7.068 1.00 0.00 H new ATOM 0 HD1 TYR A 11 1.575 -4.480 6.498 1.00 0.00 H new ATOM 0 HD2 TYR A 11 0.769 -7.612 9.277 1.00 0.00 H new ATOM 0 HE1 TYR A 11 1.434 -2.834 8.312 1.00 0.00 H new ATOM 0 HE2 TYR A 11 0.626 -5.963 11.092 1.00 0.00 H new ATOM 0 HH TYR A 11 0.748 -3.836 11.671 1.00 0.00 H new TER 167 TYR A 11