USER MOD reduce.3.24.130724 H: found=0, std=0, add=111, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 109 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 Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 155:sc= -0.0682 (180deg=-0.285) USER MOD Single : A 3 ASN : amide:sc= 1.06 K(o=1.1,f=0) USER MOD Single : A 4 THR OG1 : rot -60:sc= 0.77 USER MOD Single : A 5 SER OG : rot 180:sc= -0.263 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 97:sc= 0.298 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 2.781 0.796 -1.007 1.00 0.00 N ATOM 2 CA MET A 1 3.837 0.456 -1.953 1.00 0.00 C ATOM 3 C MET A 1 4.482 -0.878 -1.592 1.00 0.00 C ATOM 4 O MET A 1 5.645 -1.121 -1.911 1.00 0.00 O ATOM 5 CB MET A 1 4.898 1.558 -1.984 1.00 0.00 C ATOM 6 CG MET A 1 4.489 2.774 -2.798 1.00 0.00 C ATOM 7 SD MET A 1 4.498 2.457 -4.573 1.00 0.00 S ATOM 8 CE MET A 1 3.868 4.012 -5.199 1.00 0.00 C ATOM 0 H1 MET A 1 2.649 1.827 -0.990 1.00 0.00 H new ATOM 0 H2 MET A 1 1.894 0.338 -1.298 1.00 0.00 H new ATOM 0 H3 MET A 1 3.046 0.465 -0.057 1.00 0.00 H new ATOM 0 HA MET A 1 3.389 0.366 -2.942 1.00 0.00 H new ATOM 0 HB2 MET A 1 5.114 1.871 -0.963 1.00 0.00 H new ATOM 0 HB3 MET A 1 5.822 1.150 -2.395 1.00 0.00 H new ATOM 0 HG2 MET A 1 3.491 3.091 -2.495 1.00 0.00 H new ATOM 0 HG3 MET A 1 5.166 3.599 -2.577 1.00 0.00 H new ATOM 0 HE1 MET A 1 3.815 3.972 -6.287 1.00 0.00 H new ATOM 0 HE2 MET A 1 2.872 4.191 -4.794 1.00 0.00 H new ATOM 0 HE3 MET A 1 4.533 4.822 -4.898 1.00 0.00 H new ATOM 18 N GLU A 2 3.719 -1.738 -0.924 1.00 0.00 N ATOM 19 CA GLU A 2 4.218 -3.046 -0.518 1.00 0.00 C ATOM 20 C GLU A 2 5.485 -2.909 0.322 1.00 0.00 C ATOM 21 O GLU A 2 6.345 -3.788 0.316 1.00 0.00 O ATOM 22 CB GLU A 2 4.500 -3.912 -1.748 1.00 0.00 C ATOM 23 CG GLU A 2 3.255 -4.547 -2.344 1.00 0.00 C ATOM 24 CD GLU A 2 3.573 -5.740 -3.225 1.00 0.00 C ATOM 25 OE1 GLU A 2 4.435 -5.605 -4.118 1.00 0.00 O ATOM 26 OE2 GLU A 2 2.958 -6.808 -3.020 1.00 0.00 O ATOM 0 H GLU A 2 2.753 -1.552 -0.653 1.00 0.00 H new ATOM 0 HA GLU A 2 3.451 -3.527 0.089 1.00 0.00 H new ATOM 0 HB2 GLU A 2 4.985 -3.301 -2.509 1.00 0.00 H new ATOM 0 HB3 GLU A 2 5.203 -4.699 -1.475 1.00 0.00 H new ATOM 0 HG2 GLU A 2 2.591 -4.861 -1.539 1.00 0.00 H new ATOM 0 HG3 GLU A 2 2.716 -3.802 -2.929 1.00 0.00 H new ATOM 33 N ASN A 3 5.591 -1.798 1.044 1.00 0.00 N ATOM 34 CA ASN A 3 6.753 -1.544 1.888 1.00 0.00 C ATOM 35 C ASN A 3 6.343 -0.841 3.179 1.00 0.00 C ATOM 36 O ASN A 3 5.165 -0.554 3.397 1.00 0.00 O ATOM 37 CB ASN A 3 7.780 -0.695 1.137 1.00 0.00 C ATOM 38 CG ASN A 3 8.680 -1.531 0.247 1.00 0.00 C ATOM 39 OD1 ASN A 3 9.799 -1.878 0.627 1.00 0.00 O ATOM 40 ND2 ASN A 3 8.195 -1.858 -0.945 1.00 0.00 N ATOM 0 H ASN A 3 4.887 -1.060 1.062 1.00 0.00 H new ATOM 0 HA ASN A 3 7.202 -2.504 2.143 1.00 0.00 H new ATOM 0 HB2 ASN A 3 7.261 0.047 0.530 1.00 0.00 H new ATOM 0 HB3 ASN A 3 8.390 -0.148 1.855 1.00 0.00 H new ATOM 0 HD21 ASN A 3 8.755 -2.419 -1.587 1.00 0.00 H new ATOM 0 HD22 ASN A 3 7.262 -1.549 -1.218 1.00 0.00 H new ATOM 47 N THR A 4 7.324 -0.566 4.034 1.00 0.00 N ATOM 48 CA THR A 4 7.066 0.102 5.303 1.00 0.00 C ATOM 49 C THR A 4 7.570 1.540 5.280 1.00 0.00 C ATOM 50 O THR A 4 8.524 1.885 5.976 1.00 0.00 O ATOM 51 CB THR A 4 7.731 -0.644 6.476 1.00 0.00 C ATOM 52 OG1 THR A 4 7.627 0.134 7.673 1.00 0.00 O ATOM 53 CG2 THR A 4 9.195 -0.928 6.175 1.00 0.00 C ATOM 0 H THR A 4 8.304 -0.796 3.870 1.00 0.00 H new ATOM 0 HA THR A 4 5.985 0.101 5.447 1.00 0.00 H new ATOM 0 HB THR A 4 7.214 -1.593 6.615 1.00 0.00 H new ATOM 0 HG1 THR A 4 8.076 0.995 7.543 1.00 0.00 H new ATOM 0 HG21 THR A 4 9.644 -1.455 7.017 1.00 0.00 H new ATOM 0 HG22 THR A 4 9.269 -1.545 5.279 1.00 0.00 H new ATOM 0 HG23 THR A 4 9.722 0.012 6.013 1.00 0.00 H new ATOM 61 N SER A 5 6.922 2.376 4.474 1.00 0.00 N ATOM 62 CA SER A 5 7.307 3.778 4.358 1.00 0.00 C ATOM 63 C SER A 5 6.108 4.640 3.973 1.00 0.00 C ATOM 64 O SER A 5 5.809 5.635 4.633 1.00 0.00 O ATOM 65 CB SER A 5 8.419 3.939 3.320 1.00 0.00 C ATOM 66 OG SER A 5 7.959 3.600 2.023 1.00 0.00 O ATOM 0 H SER A 5 6.129 2.107 3.892 1.00 0.00 H new ATOM 0 HA SER A 5 7.675 4.110 5.329 1.00 0.00 H new ATOM 0 HB2 SER A 5 8.779 4.968 3.324 1.00 0.00 H new ATOM 0 HB3 SER A 5 9.264 3.305 3.587 1.00 0.00 H new ATOM 0 HG SER A 5 8.688 3.713 1.378 1.00 0.00 H new ATOM 72 N ILE A 6 5.427 4.250 2.901 1.00 0.00 N ATOM 73 CA ILE A 6 4.261 4.986 2.429 1.00 0.00 C ATOM 74 C ILE A 6 3.011 4.597 3.211 1.00 0.00 C ATOM 75 O ILE A 6 2.272 5.457 3.691 1.00 0.00 O ATOM 76 CB ILE A 6 4.010 4.741 0.929 1.00 0.00 C ATOM 77 CG1 ILE A 6 5.292 4.986 0.129 1.00 0.00 C ATOM 78 CG2 ILE A 6 2.887 5.636 0.427 1.00 0.00 C ATOM 79 CD1 ILE A 6 5.790 6.412 0.208 1.00 0.00 C ATOM 0 H ILE A 6 5.662 3.429 2.343 1.00 0.00 H new ATOM 0 HA ILE A 6 4.471 6.044 2.587 1.00 0.00 H new ATOM 0 HB ILE A 6 3.710 3.702 0.790 1.00 0.00 H new ATOM 0 HG12 ILE A 6 6.071 4.317 0.493 1.00 0.00 H new ATOM 0 HG13 ILE A 6 5.114 4.729 -0.915 1.00 0.00 H new ATOM 0 HG21 ILE A 6 2.721 5.451 -0.634 1.00 0.00 H new ATOM 0 HG22 ILE A 6 1.973 5.418 0.980 1.00 0.00 H new ATOM 0 HG23 ILE A 6 3.160 6.681 0.575 1.00 0.00 H new ATOM 0 HD11 ILE A 6 6.701 6.512 -0.382 1.00 0.00 H new ATOM 0 HD12 ILE A 6 5.028 7.086 -0.184 1.00 0.00 H new ATOM 0 HD13 ILE A 6 6.001 6.667 1.247 1.00 0.00 H new ATOM 91 N THR A 7 2.781 3.294 3.338 1.00 0.00 N ATOM 92 CA THR A 7 1.621 2.789 4.063 1.00 0.00 C ATOM 93 C THR A 7 1.657 3.218 5.525 1.00 0.00 C ATOM 94 O THR A 7 0.615 3.393 6.157 1.00 0.00 O ATOM 95 CB THR A 7 1.539 1.253 3.992 1.00 0.00 C ATOM 96 OG1 THR A 7 0.291 0.803 4.532 1.00 0.00 O ATOM 97 CG2 THR A 7 2.688 0.614 4.758 1.00 0.00 C ATOM 0 H THR A 7 3.383 2.569 2.948 1.00 0.00 H new ATOM 0 HA THR A 7 0.739 3.215 3.584 1.00 0.00 H new ATOM 0 HB THR A 7 1.610 0.956 2.946 1.00 0.00 H new ATOM 0 HG1 THR A 7 0.246 -0.175 4.482 1.00 0.00 H new ATOM 0 HG21 THR A 7 2.609 -0.471 4.694 1.00 0.00 H new ATOM 0 HG22 THR A 7 3.636 0.935 4.327 1.00 0.00 H new ATOM 0 HG23 THR A 7 2.643 0.920 5.803 1.00 0.00 H new ATOM 105 N ILE A 8 2.863 3.388 6.057 1.00 0.00 N ATOM 106 CA ILE A 8 3.034 3.799 7.445 1.00 0.00 C ATOM 107 C ILE A 8 2.994 5.317 7.578 1.00 0.00 C ATOM 108 O ILE A 8 2.530 5.849 8.586 1.00 0.00 O ATOM 109 CB ILE A 8 4.362 3.279 8.027 1.00 0.00 C ATOM 110 CG1 ILE A 8 5.546 3.872 7.260 1.00 0.00 C ATOM 111 CG2 ILE A 8 4.401 1.759 7.981 1.00 0.00 C ATOM 112 CD1 ILE A 8 6.095 5.137 7.881 1.00 0.00 C ATOM 0 H ILE A 8 3.736 3.247 5.548 1.00 0.00 H new ATOM 0 HA ILE A 8 2.206 3.366 8.006 1.00 0.00 H new ATOM 0 HB ILE A 8 4.434 3.593 9.068 1.00 0.00 H new ATOM 0 HG12 ILE A 8 6.342 3.129 7.205 1.00 0.00 H new ATOM 0 HG13 ILE A 8 5.236 4.084 6.237 1.00 0.00 H new ATOM 0 HG21 ILE A 8 5.345 1.407 8.396 1.00 0.00 H new ATOM 0 HG22 ILE A 8 3.575 1.356 8.567 1.00 0.00 H new ATOM 0 HG23 ILE A 8 4.311 1.424 6.948 1.00 0.00 H new ATOM 0 HD11 ILE A 8 6.932 5.501 7.285 1.00 0.00 H new ATOM 0 HD12 ILE A 8 5.313 5.896 7.912 1.00 0.00 H new ATOM 0 HD13 ILE A 8 6.436 4.926 8.895 1.00 0.00 H new ATOM 124 N GLU A 9 3.481 6.009 6.553 1.00 0.00 N ATOM 125 CA GLU A 9 3.499 7.467 6.555 1.00 0.00 C ATOM 126 C GLU A 9 2.081 8.029 6.579 1.00 0.00 C ATOM 127 O GLU A 9 1.830 9.087 7.156 1.00 0.00 O ATOM 128 CB GLU A 9 4.246 7.992 5.327 1.00 0.00 C ATOM 129 CG GLU A 9 4.132 9.495 5.142 1.00 0.00 C ATOM 130 CD GLU A 9 5.069 10.025 4.074 1.00 0.00 C ATOM 131 OE1 GLU A 9 6.089 10.648 4.434 1.00 0.00 O ATOM 132 OE2 GLU A 9 4.782 9.814 2.876 1.00 0.00 O ATOM 0 H GLU A 9 3.868 5.584 5.711 1.00 0.00 H new ATOM 0 HA GLU A 9 4.017 7.797 7.455 1.00 0.00 H new ATOM 0 HB2 GLU A 9 5.299 7.724 5.411 1.00 0.00 H new ATOM 0 HB3 GLU A 9 3.860 7.495 4.437 1.00 0.00 H new ATOM 0 HG2 GLU A 9 3.105 9.748 4.877 1.00 0.00 H new ATOM 0 HG3 GLU A 9 4.348 9.991 6.088 1.00 0.00 H new ATOM 139 N PHE A 10 1.156 7.313 5.948 1.00 0.00 N ATOM 140 CA PHE A 10 -0.237 7.739 5.896 1.00 0.00 C ATOM 141 C PHE A 10 -1.007 7.234 7.112 1.00 0.00 C ATOM 142 O PHE A 10 -1.732 7.990 7.759 1.00 0.00 O ATOM 143 CB PHE A 10 -0.900 7.233 4.613 1.00 0.00 C ATOM 144 CG PHE A 10 -2.261 7.820 4.369 1.00 0.00 C ATOM 145 CD1 PHE A 10 -3.393 7.023 4.428 1.00 0.00 C ATOM 146 CD2 PHE A 10 -2.408 9.167 4.081 1.00 0.00 C ATOM 147 CE1 PHE A 10 -4.648 7.560 4.205 1.00 0.00 C ATOM 148 CE2 PHE A 10 -3.660 9.709 3.858 1.00 0.00 C ATOM 149 CZ PHE A 10 -4.781 8.904 3.919 1.00 0.00 C ATOM 0 H PHE A 10 1.347 6.435 5.465 1.00 0.00 H new ATOM 0 HA PHE A 10 -0.257 8.829 5.902 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -0.256 7.465 3.765 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -0.985 6.147 4.661 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -3.294 5.971 4.651 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -1.535 9.801 4.030 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -5.523 6.929 4.255 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -3.762 10.761 3.636 1.00 0.00 H new ATOM 0 HZ PHE A 10 -5.760 9.325 3.743 1.00 0.00 H new ATOM 159 N SER A 11 -0.844 5.951 7.417 1.00 0.00 N ATOM 160 CA SER A 11 -1.527 5.342 8.553 1.00 0.00 C ATOM 161 C SER A 11 -1.151 6.045 9.853 1.00 0.00 C ATOM 162 O SER A 11 -1.921 6.054 10.813 1.00 0.00 O ATOM 163 CB SER A 11 -1.181 3.855 8.645 1.00 0.00 C ATOM 164 OG SER A 11 -1.884 3.106 7.669 1.00 0.00 O ATOM 0 H SER A 11 -0.245 5.313 6.894 1.00 0.00 H new ATOM 0 HA SER A 11 -2.601 5.449 8.400 1.00 0.00 H new ATOM 0 HB2 SER A 11 -0.108 3.719 8.509 1.00 0.00 H new ATOM 0 HB3 SER A 11 -1.426 3.482 9.640 1.00 0.00 H new ATOM 0 HG SER A 11 -1.310 2.967 6.887 1.00 0.00 H new ATOM 170 N SER A 12 0.041 6.634 9.877 1.00 0.00 N ATOM 171 CA SER A 12 0.523 7.337 11.060 1.00 0.00 C ATOM 172 C SER A 12 0.101 8.803 11.030 1.00 0.00 C ATOM 173 O SER A 12 -0.533 9.298 11.962 1.00 0.00 O ATOM 174 CB SER A 12 2.046 7.235 11.155 1.00 0.00 C ATOM 175 OG SER A 12 2.512 7.707 12.407 1.00 0.00 O ATOM 0 H SER A 12 0.690 6.638 9.090 1.00 0.00 H new ATOM 0 HA SER A 12 0.079 6.867 11.938 1.00 0.00 H new ATOM 0 HB2 SER A 12 2.353 6.198 11.016 1.00 0.00 H new ATOM 0 HB3 SER A 12 2.503 7.813 10.352 1.00 0.00 H new ATOM 0 HG SER A 12 3.488 7.629 12.443 1.00 0.00 H new ATOM 181 N LYS A 13 0.458 9.493 9.953 1.00 0.00 N ATOM 182 CA LYS A 13 0.118 10.902 9.798 1.00 0.00 C ATOM 183 C LYS A 13 -1.383 11.120 9.960 1.00 0.00 C ATOM 184 O LYS A 13 -1.816 12.080 10.598 1.00 0.00 O ATOM 185 CB LYS A 13 0.572 11.411 8.428 1.00 0.00 C ATOM 186 CG LYS A 13 0.332 12.896 8.220 1.00 0.00 C ATOM 187 CD LYS A 13 1.510 13.725 8.707 1.00 0.00 C ATOM 188 CE LYS A 13 1.411 14.013 10.197 1.00 0.00 C ATOM 189 NZ LYS A 13 2.196 15.219 10.582 1.00 0.00 N ATOM 0 H LYS A 13 0.984 9.099 9.173 1.00 0.00 H new ATOM 0 HA LYS A 13 0.636 11.462 10.577 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.635 11.203 8.307 1.00 0.00 H new ATOM 0 HB3 LYS A 13 0.048 10.855 7.651 1.00 0.00 H new ATOM 0 HG2 LYS A 13 0.160 13.093 7.162 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -0.571 13.198 8.751 1.00 0.00 H new ATOM 0 HD2 LYS A 13 2.440 13.195 8.499 1.00 0.00 H new ATOM 0 HD3 LYS A 13 1.548 14.664 8.156 1.00 0.00 H new ATOM 0 HE2 LYS A 13 0.366 14.157 10.470 1.00 0.00 H new ATOM 0 HE3 LYS A 13 1.771 13.151 10.758 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 2.103 15.382 11.605 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 3.198 15.072 10.345 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 1.836 16.047 10.066 1.00 0.00 H new ATOM 203 N PHE A 14 -2.173 10.222 9.380 1.00 0.00 N ATOM 204 CA PHE A 14 -3.626 10.316 9.461 1.00 0.00 C ATOM 205 C PHE A 14 -4.219 9.053 10.080 1.00 0.00 C ATOM 206 O PHE A 14 -4.889 8.275 9.403 1.00 0.00 O ATOM 207 CB PHE A 14 -4.222 10.544 8.070 1.00 0.00 C ATOM 208 CG PHE A 14 -5.558 11.228 8.096 1.00 0.00 C ATOM 209 CD1 PHE A 14 -6.726 10.492 8.214 1.00 0.00 C ATOM 210 CD2 PHE A 14 -5.647 12.607 8.002 1.00 0.00 C ATOM 211 CE1 PHE A 14 -7.958 11.119 8.236 1.00 0.00 C ATOM 212 CE2 PHE A 14 -6.876 13.240 8.025 1.00 0.00 C ATOM 213 CZ PHE A 14 -8.033 12.495 8.143 1.00 0.00 C ATOM 0 H PHE A 14 -1.831 9.421 8.849 1.00 0.00 H new ATOM 0 HA PHE A 14 -3.875 11.164 10.099 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -3.528 11.142 7.480 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -4.324 9.583 7.565 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -6.673 9.416 8.290 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -4.746 13.195 7.910 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -8.861 10.533 8.326 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -6.931 14.316 7.951 1.00 0.00 H new ATOM 0 HZ PHE A 14 -8.994 12.987 8.163 1.00 0.00 H new TER 223 PHE A 14