USER MOD reduce.3.24.130724 H: found=0, std=0, add=107, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 107 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 NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 8 ASP CG :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 8 ASP CG :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 180:sc=-0.00755 (180deg=-0.00755) USER MOD Single : A 4 SER OG : rot 180:sc= 0.153 USER MOD Single : A 5 LYS NZ :NH3+ 155:sc= -0.208! (180deg=-0.295!) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 13 ASN : amide:sc= 0.487 K(o=0.49,f=-2.5!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 2.235 -0.641 0.585 1.00 11.03 N ATOM 2 CA GLY A 1 2.056 -0.021 -0.721 1.00 30.31 C ATOM 3 C GLY A 1 3.434 0.554 -0.975 1.00 41.52 C ATOM 4 O GLY A 1 4.389 0.006 -0.427 1.00 14.12 O ATOM 0 H2 GLY A 1 1.343 -1.083 0.885 1.00 11.03 H new ATOM 0 HA2 GLY A 1 1.767 -0.745 -1.483 1.00 30.31 H new ATOM 0 HA3 GLY A 1 1.286 0.750 -0.707 1.00 30.31 H new ATOM 8 N PHE A 2 3.566 1.665 -1.683 1.00 31.23 N ATOM 9 CA PHE A 2 4.822 2.403 -1.637 1.00 42.25 C ATOM 10 C PHE A 2 4.581 3.906 -1.589 1.00 72.22 C ATOM 11 O PHE A 2 4.150 4.507 -2.567 1.00 41.10 O ATOM 12 CB PHE A 2 5.736 2.020 -2.799 1.00 13.11 C ATOM 13 CG PHE A 2 7.180 2.321 -2.528 1.00 71.45 C ATOM 14 CD1 PHE A 2 7.970 1.382 -1.841 1.00 51.15 C ATOM 15 CD2 PHE A 2 7.747 3.545 -2.919 1.00 30.33 C ATOM 16 CE1 PHE A 2 9.328 1.656 -1.546 1.00 3.11 C ATOM 17 CE2 PHE A 2 9.104 3.838 -2.627 1.00 23.33 C ATOM 18 CZ PHE A 2 9.897 2.889 -1.939 1.00 63.15 C ATOM 0 H PHE A 2 2.844 2.068 -2.280 1.00 31.23 H new ATOM 0 HA PHE A 2 5.333 2.125 -0.715 1.00 42.25 H new ATOM 0 HB2 PHE A 2 5.625 0.956 -3.007 1.00 13.11 H new ATOM 0 HB3 PHE A 2 5.420 2.555 -3.695 1.00 13.11 H new ATOM 0 HD1 PHE A 2 7.536 0.441 -1.535 1.00 51.15 H new ATOM 0 HD2 PHE A 2 7.145 4.270 -3.447 1.00 30.33 H new ATOM 0 HE1 PHE A 2 9.927 0.925 -1.023 1.00 3.11 H new ATOM 0 HE2 PHE A 2 9.531 4.783 -2.929 1.00 23.33 H new ATOM 0 HZ PHE A 2 10.931 3.106 -1.715 1.00 63.15 H new ATOM 28 N GLY A 3 4.805 4.507 -0.431 1.00 24.42 N ATOM 29 CA GLY A 3 4.678 5.944 -0.275 1.00 63.52 C ATOM 30 C GLY A 3 5.007 6.276 1.163 1.00 54.44 C ATOM 31 O GLY A 3 5.200 5.369 1.964 1.00 13.33 O ATOM 0 H GLY A 3 5.078 4.015 0.420 1.00 24.42 H new ATOM 0 HA2 GLY A 3 5.354 6.464 -0.953 1.00 63.52 H new ATOM 0 HA3 GLY A 3 3.667 6.269 -0.522 1.00 63.52 H new ATOM 35 N SER A 4 5.109 7.549 1.510 1.00 74.13 N ATOM 36 CA SER A 4 5.413 7.950 2.879 1.00 51.43 C ATOM 37 C SER A 4 4.144 7.958 3.729 1.00 4.22 C ATOM 38 O SER A 4 3.242 8.761 3.477 1.00 25.32 O ATOM 39 CB SER A 4 6.010 9.354 2.827 1.00 33.13 C ATOM 40 OG SER A 4 5.760 9.908 1.540 1.00 71.25 O ATOM 0 H SER A 4 4.986 8.327 0.862 1.00 74.13 H new ATOM 0 HA SER A 4 6.114 7.247 3.329 1.00 51.43 H new ATOM 0 HB2 SER A 4 5.568 9.982 3.601 1.00 33.13 H new ATOM 0 HB3 SER A 4 7.082 9.316 3.021 1.00 33.13 H new ATOM 0 HG SER A 4 6.137 10.811 1.494 1.00 71.25 H new ATOM 46 N LYS A 5 4.069 7.055 4.701 1.00 3.03 N ATOM 47 CA LYS A 5 2.948 6.896 5.639 1.00 63.14 C ATOM 48 C LYS A 5 3.478 5.806 6.575 1.00 52.12 C ATOM 49 O LYS A 5 4.606 5.364 6.345 1.00 74.32 O ATOM 50 CB LYS A 5 1.695 6.435 4.880 1.00 54.20 C ATOM 51 CG LYS A 5 0.559 7.468 4.887 1.00 2.23 C ATOM 52 CD LYS A 5 -0.507 7.164 3.842 1.00 63.23 C ATOM 53 CE LYS A 5 -0.355 8.018 2.587 1.00 55.21 C ATOM 54 NZ LYS A 5 0.940 7.765 1.881 1.00 51.11 N ATOM 0 H LYS A 5 4.817 6.382 4.869 1.00 3.03 H new ATOM 0 HA LYS A 5 2.654 7.805 6.163 1.00 63.14 H new ATOM 0 HB2 LYS A 5 1.967 6.213 3.848 1.00 54.20 H new ATOM 0 HB3 LYS A 5 1.334 5.506 5.322 1.00 54.20 H new ATOM 0 HG2 LYS A 5 0.099 7.492 5.875 1.00 2.23 H new ATOM 0 HG3 LYS A 5 0.972 8.460 4.703 1.00 2.23 H new ATOM 0 HD2 LYS A 5 -0.454 6.110 3.569 1.00 63.23 H new ATOM 0 HD3 LYS A 5 -1.493 7.332 4.274 1.00 63.23 H new ATOM 0 HE2 LYS A 5 -1.183 7.812 1.908 1.00 55.21 H new ATOM 0 HE3 LYS A 5 -0.419 9.072 2.858 1.00 55.21 H new ATOM 0 HZ1 LYS A 5 0.840 8.008 0.875 1.00 51.11 H new ATOM 0 HZ2 LYS A 5 1.687 8.351 2.306 1.00 51.11 H new ATOM 0 HZ3 LYS A 5 1.194 6.761 1.971 1.00 51.11 H new ATOM 68 N PRO A 6 2.722 5.356 7.601 1.00 73.15 N ATOM 69 CA PRO A 6 3.162 4.118 8.263 1.00 3.02 C ATOM 70 C PRO A 6 3.017 2.881 7.360 1.00 13.00 C ATOM 71 O PRO A 6 2.746 2.998 6.166 1.00 3.40 O ATOM 72 CB PRO A 6 2.236 4.050 9.483 1.00 63.21 C ATOM 73 CG PRO A 6 0.992 4.657 9.008 1.00 35.34 C ATOM 74 CD PRO A 6 1.463 5.837 8.207 1.00 5.01 C ATOM 0 HA PRO A 6 4.221 4.125 8.519 1.00 3.02 H new ATOM 0 HB2 PRO A 6 2.080 3.022 9.811 1.00 63.21 H new ATOM 0 HB3 PRO A 6 2.650 4.596 10.331 1.00 63.21 H new ATOM 0 HG2 PRO A 6 0.414 3.963 8.398 1.00 35.34 H new ATOM 0 HG3 PRO A 6 0.353 4.963 9.836 1.00 35.34 H new ATOM 0 HD2 PRO A 6 0.735 6.124 7.448 1.00 5.01 H new ATOM 0 HD3 PRO A 6 1.628 6.711 8.837 1.00 5.01 H new ATOM 82 N LEU A 7 3.208 1.699 7.933 1.00 40.43 N ATOM 83 CA LEU A 7 3.187 0.432 7.195 1.00 44.21 C ATOM 84 C LEU A 7 1.957 0.176 6.324 1.00 42.33 C ATOM 85 O LEU A 7 0.822 0.537 6.630 1.00 73.20 O ATOM 86 CB LEU A 7 3.329 -0.743 8.171 1.00 61.21 C ATOM 87 CG LEU A 7 4.658 -0.927 8.922 1.00 1.32 C ATOM 88 CD1 LEU A 7 4.483 -1.977 10.016 1.00 33.42 C ATOM 89 CD2 LEU A 7 5.797 -1.353 7.994 1.00 54.25 C ATOM 0 H LEU A 7 3.384 1.587 8.931 1.00 40.43 H new ATOM 0 HA LEU A 7 4.029 0.516 6.508 1.00 44.21 H new ATOM 0 HB2 LEU A 7 2.539 -0.650 8.916 1.00 61.21 H new ATOM 0 HB3 LEU A 7 3.135 -1.660 7.614 1.00 61.21 H new ATOM 0 HG LEU A 7 4.925 0.038 9.353 1.00 1.32 H new ATOM 0 HD11 LEU A 7 5.425 -2.108 10.549 1.00 33.42 H new ATOM 0 HD12 LEU A 7 3.713 -1.650 10.715 1.00 33.42 H new ATOM 0 HD13 LEU A 7 4.186 -2.925 9.567 1.00 33.42 H new ATOM 0 HD21 LEU A 7 6.713 -1.469 8.573 1.00 54.25 H new ATOM 0 HD22 LEU A 7 5.544 -2.301 7.519 1.00 54.25 H new ATOM 0 HD23 LEU A 7 5.946 -0.592 7.228 1.00 54.25 H new ATOM 101 N ASP A 8 2.259 -0.487 5.213 1.00 21.44 N ATOM 102 CA ASP A 8 1.342 -1.014 4.208 1.00 15.44 C ATOM 103 C ASP A 8 1.162 -2.496 4.462 1.00 14.12 C ATOM 104 O ASP A 8 1.859 -3.054 5.278 1.00 73.43 O ATOM 105 CB ASP A 8 2.130 -0.845 2.916 1.00 24.51 C ATOM 106 CG ASP A 8 1.388 -0.690 1.625 1.00 4.43 C ATOM 107 OD1 ASP A 8 0.190 -0.525 1.557 1.00 55.41 O ATOM 0 H ASP A 8 3.230 -0.686 4.972 1.00 21.44 H new ATOM 0 HA ASP A 8 0.364 -0.532 4.200 1.00 15.44 H new ATOM 0 HB2 ASP A 8 2.770 0.029 3.034 1.00 24.51 H new ATOM 0 HB3 ASP A 8 2.786 -1.710 2.816 1.00 24.51 H new ATOM 112 N SER A 9 0.643 -3.220 3.454 1.00 42.02 N ATOM 113 CA SER A 9 0.812 -4.676 3.368 1.00 71.21 C ATOM 114 C SER A 9 2.252 -5.143 3.118 1.00 21.44 C ATOM 115 O SER A 9 2.661 -6.206 3.568 1.00 51.10 O ATOM 116 CB SER A 9 -0.072 -5.193 2.236 1.00 32.22 C ATOM 117 OG SER A 9 -1.377 -4.654 2.374 1.00 51.24 O ATOM 0 H SER A 9 0.103 -2.817 2.688 1.00 42.02 H new ATOM 0 HA SER A 9 0.531 -5.077 4.342 1.00 71.21 H new ATOM 0 HB2 SER A 9 0.350 -4.910 1.272 1.00 32.22 H new ATOM 0 HB3 SER A 9 -0.112 -6.282 2.259 1.00 32.22 H new ATOM 0 HG SER A 9 -1.946 -4.984 1.647 1.00 51.24 H new ATOM 123 N PHE A 10 3.019 -4.332 2.405 1.00 13.53 N ATOM 124 CA PHE A 10 4.447 -4.546 2.182 1.00 53.45 C ATOM 125 C PHE A 10 5.019 -3.141 2.098 1.00 51.34 C ATOM 126 O PHE A 10 4.486 -2.346 1.337 1.00 60.33 O ATOM 127 CB PHE A 10 4.692 -5.255 0.845 1.00 4.42 C ATOM 128 CG PHE A 10 6.140 -5.264 0.426 1.00 73.03 C ATOM 129 CD1 PHE A 10 7.009 -6.276 0.869 1.00 43.51 C ATOM 130 CD2 PHE A 10 6.645 -4.239 -0.400 1.00 74.04 C ATOM 131 CE1 PHE A 10 8.383 -6.257 0.511 1.00 55.03 C ATOM 132 CE2 PHE A 10 8.014 -4.204 -0.761 1.00 70.32 C ATOM 133 CZ PHE A 10 8.887 -5.214 -0.300 1.00 33.54 C ATOM 0 H PHE A 10 2.662 -3.489 1.955 1.00 13.53 H new ATOM 0 HA PHE A 10 4.892 -5.161 2.964 1.00 53.45 H new ATOM 0 HB2 PHE A 10 4.336 -6.283 0.917 1.00 4.42 H new ATOM 0 HB3 PHE A 10 4.101 -4.767 0.070 1.00 4.42 H new ATOM 0 HD1 PHE A 10 6.628 -7.075 1.487 1.00 43.51 H new ATOM 0 HD2 PHE A 10 5.979 -3.470 -0.762 1.00 74.04 H new ATOM 0 HE1 PHE A 10 9.043 -7.039 0.858 1.00 55.03 H new ATOM 0 HE2 PHE A 10 8.389 -3.408 -1.387 1.00 70.32 H new ATOM 0 HZ PHE A 10 9.934 -5.190 -0.565 1.00 33.54 H new ATOM 143 N GLY A 11 6.058 -2.804 2.847 1.00 30.01 N ATOM 144 CA GLY A 11 6.593 -1.453 2.769 1.00 12.13 C ATOM 145 C GLY A 11 5.748 -0.443 3.524 1.00 5.21 C ATOM 146 O GLY A 11 5.107 -0.788 4.518 1.00 10.24 O ATOM 0 H GLY A 11 6.536 -3.427 3.498 1.00 30.01 H new ATOM 0 HA2 GLY A 11 7.607 -1.444 3.170 1.00 12.13 H new ATOM 0 HA3 GLY A 11 6.661 -1.154 1.723 1.00 12.13 H new ATOM 150 N LEU A 12 5.748 0.804 3.072 1.00 53.33 N ATOM 151 CA LEU A 12 5.017 1.895 3.723 1.00 64.32 C ATOM 152 C LEU A 12 3.917 2.358 2.775 1.00 12.13 C ATOM 153 O LEU A 12 4.076 2.275 1.564 1.00 32.14 O ATOM 154 CB LEU A 12 5.962 3.052 4.049 1.00 44.30 C ATOM 155 CG LEU A 12 7.112 2.817 5.040 1.00 60.43 C ATOM 156 CD1 LEU A 12 7.954 4.087 5.141 1.00 15.03 C ATOM 157 CD2 LEU A 12 6.635 2.416 6.434 1.00 42.52 C ATOM 0 H LEU A 12 6.258 1.094 2.237 1.00 53.33 H new ATOM 0 HA LEU A 12 4.583 1.548 4.660 1.00 64.32 H new ATOM 0 HB2 LEU A 12 6.400 3.393 3.111 1.00 44.30 H new ATOM 0 HB3 LEU A 12 5.357 3.872 4.435 1.00 44.30 H new ATOM 0 HG LEU A 12 7.700 1.984 4.655 1.00 60.43 H new ATOM 0 HD11 LEU A 12 8.772 3.926 5.843 1.00 15.03 H new ATOM 0 HD12 LEU A 12 8.361 4.333 4.160 1.00 15.03 H new ATOM 0 HD13 LEU A 12 7.331 4.910 5.492 1.00 15.03 H new ATOM 0 HD21 LEU A 12 7.497 2.265 7.084 1.00 42.52 H new ATOM 0 HD22 LEU A 12 6.005 3.205 6.844 1.00 42.52 H new ATOM 0 HD23 LEU A 12 6.062 1.491 6.370 1.00 42.52 H new ATOM 169 N ASN A 13 2.769 2.730 3.319 1.00 51.40 N ATOM 170 CA ASN A 13 1.541 2.851 2.535 1.00 73.30 C ATOM 171 C ASN A 13 1.561 3.936 1.450 1.00 41.31 C ATOM 172 O ASN A 13 2.041 5.051 1.651 1.00 21.52 O ATOM 173 CB ASN A 13 0.366 3.048 3.498 1.00 55.32 C ATOM 174 CG ASN A 13 -0.974 3.064 2.806 1.00 20.02 C ATOM 175 OD1 ASN A 13 -1.702 4.028 2.902 1.00 42.35 O ATOM 176 ND2 ASN A 13 -1.320 2.005 2.128 1.00 72.51 N ATOM 0 H ASN A 13 2.658 2.956 4.307 1.00 51.40 H new ATOM 0 HA ASN A 13 1.435 1.924 1.971 1.00 73.30 H new ATOM 0 HB2 ASN A 13 0.375 2.249 4.240 1.00 55.32 H new ATOM 0 HB3 ASN A 13 0.500 3.986 4.037 1.00 55.32 H new ATOM 0 HD21 ASN A 13 -2.226 1.973 1.660 1.00 72.51 H new ATOM 0 HD22 ASN A 13 -0.685 1.209 2.066 1.00 72.51 H new ATOM 183 N PHE A 14 1.036 3.561 0.291 1.00 41.13 N ATOM 184 CA PHE A 14 1.004 4.404 -0.905 1.00 2.03 C ATOM 185 C PHE A 14 0.195 5.681 -0.703 1.00 60.10 C ATOM 186 O PHE A 14 -0.538 5.814 0.275 1.00 63.11 O ATOM 187 CB PHE A 14 0.416 3.608 -2.081 1.00 74.22 C ATOM 188 CG PHE A 14 -1.042 3.250 -1.915 1.00 40.34 C ATOM 189 CD1 PHE A 14 -1.426 2.043 -1.295 1.00 43.25 C ATOM 190 CD2 PHE A 14 -2.043 4.112 -2.403 1.00 13.31 C ATOM 191 CE1 PHE A 14 -2.794 1.715 -1.130 1.00 75.34 C ATOM 192 CE2 PHE A 14 -3.413 3.799 -2.243 1.00 52.52 C ATOM 193 CZ PHE A 14 -3.790 2.599 -1.601 1.00 33.11 C ATOM 0 H PHE A 14 0.611 2.645 0.149 1.00 41.13 H new ATOM 0 HA PHE A 14 2.031 4.700 -1.118 1.00 2.03 H new ATOM 0 HB2 PHE A 14 0.534 4.190 -2.995 1.00 74.22 H new ATOM 0 HB3 PHE A 14 0.992 2.692 -2.210 1.00 74.22 H new ATOM 0 HD1 PHE A 14 -0.668 1.360 -0.942 1.00 43.25 H new ATOM 0 HD2 PHE A 14 -1.761 5.025 -2.906 1.00 13.31 H new ATOM 0 HE1 PHE A 14 -3.075 0.792 -0.645 1.00 75.34 H new ATOM 0 HE2 PHE A 14 -4.169 4.476 -2.611 1.00 52.52 H new ATOM 0 HZ PHE A 14 -4.835 2.358 -1.471 1.00 33.11 H new ATOM 203 N PHE A 15 0.307 6.604 -1.645 1.00 12.01 N ATOM 204 CA PHE A 15 -0.507 7.809 -1.706 1.00 54.34 C ATOM 205 C PHE A 15 -0.940 7.690 -3.157 1.00 31.33 C ATOM 206 O PHE A 15 -0.080 7.139 -3.883 1.00 32.21 O ATOM 207 CB PHE A 15 0.324 9.076 -1.468 1.00 24.43 C ATOM 208 CG PHE A 15 -0.508 10.323 -1.301 1.00 32.00 C ATOM 209 CD1 PHE A 15 -1.136 10.921 -2.407 1.00 62.24 C ATOM 210 CD2 PHE A 15 -0.665 10.907 -0.029 1.00 61.02 C ATOM 211 CE1 PHE A 15 -1.924 12.091 -2.253 1.00 72.30 C ATOM 212 CE2 PHE A 15 -1.452 12.075 0.143 1.00 23.01 C ATOM 213 CZ PHE A 15 -2.081 12.669 -0.974 1.00 11.35 C ATOM 0 H PHE A 15 0.982 6.535 -2.407 1.00 12.01 H new ATOM 0 HA PHE A 15 -1.303 7.887 -0.966 1.00 54.34 H new ATOM 0 HB2 PHE A 15 0.937 8.936 -0.577 1.00 24.43 H new ATOM 0 HB3 PHE A 15 1.007 9.215 -2.306 1.00 24.43 H new ATOM 0 HD1 PHE A 15 -1.017 10.484 -3.388 1.00 62.24 H new ATOM 0 HD2 PHE A 15 -0.180 10.460 0.826 1.00 61.02 H new ATOM 0 HE1 PHE A 15 -2.402 12.538 -3.112 1.00 72.30 H new ATOM 0 HE2 PHE A 15 -1.570 12.509 1.125 1.00 23.01 H new ATOM 0 HZ PHE A 15 -2.679 13.560 -0.850 1.00 11.35 H new TER 223 PHE A 15