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= -0.227 (180deg=-0.227) USER MOD Single : A 4 SER OG : rot 180:sc= 0.149 USER MOD Single : A 5 LYS NZ :NH3+ 168:sc= 1.23 (180deg=0.961) USER MOD Single : A 9 SER OG : rot -29:sc= 0.182 USER MOD Single : A 13 ASN : amide:sc= 0.0153 K(o=0.015,f=-3) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 2.412 -0.207 1.123 1.00 21.11 N ATOM 2 CA GLY A 1 2.190 -0.066 -0.309 1.00 72.20 C ATOM 3 C GLY A 1 3.446 0.559 -0.889 1.00 34.04 C ATOM 4 O GLY A 1 4.529 0.067 -0.616 1.00 2.32 O ATOM 0 H2 GLY A 1 1.572 -0.634 1.564 1.00 21.11 H new ATOM 0 HA2 GLY A 1 1.994 -1.036 -0.767 1.00 72.20 H new ATOM 0 HA3 GLY A 1 1.320 0.561 -0.505 1.00 72.20 H new ATOM 8 N PHE A 2 3.328 1.638 -1.646 1.00 10.14 N ATOM 9 CA PHE A 2 4.498 2.270 -2.258 1.00 34.41 C ATOM 10 C PHE A 2 4.618 3.762 -1.937 1.00 62.51 C ATOM 11 O PHE A 2 4.441 4.605 -2.810 1.00 73.33 O ATOM 12 CB PHE A 2 4.446 2.043 -3.774 1.00 51.05 C ATOM 13 CG PHE A 2 4.271 0.596 -4.159 1.00 44.41 C ATOM 14 CD1 PHE A 2 5.336 -0.315 -4.030 1.00 63.20 C ATOM 15 CD2 PHE A 2 3.033 0.132 -4.645 1.00 52.31 C ATOM 16 CE1 PHE A 2 5.173 -1.677 -4.389 1.00 15.12 C ATOM 17 CE2 PHE A 2 2.852 -1.230 -4.994 1.00 33.42 C ATOM 18 CZ PHE A 2 3.926 -2.137 -4.861 1.00 64.42 C ATOM 0 H PHE A 2 2.441 2.097 -1.854 1.00 10.14 H new ATOM 0 HA PHE A 2 5.387 1.805 -1.833 1.00 34.41 H new ATOM 0 HB2 PHE A 2 3.624 2.624 -4.193 1.00 51.05 H new ATOM 0 HB3 PHE A 2 5.365 2.422 -4.222 1.00 51.05 H new ATOM 0 HD1 PHE A 2 6.288 0.027 -3.653 1.00 63.20 H new ATOM 0 HD2 PHE A 2 2.210 0.823 -4.753 1.00 52.31 H new ATOM 0 HE1 PHE A 2 6.003 -2.362 -4.301 1.00 15.12 H new ATOM 0 HE2 PHE A 2 1.896 -1.573 -5.360 1.00 33.42 H new ATOM 0 HZ PHE A 2 3.793 -3.177 -5.119 1.00 64.42 H new ATOM 28 N GLY A 3 4.883 4.121 -0.688 1.00 71.04 N ATOM 29 CA GLY A 3 5.061 5.534 -0.382 1.00 74.35 C ATOM 30 C GLY A 3 5.319 5.888 1.068 1.00 71.12 C ATOM 31 O GLY A 3 5.424 5.027 1.927 1.00 13.54 O ATOM 0 H GLY A 3 4.977 3.482 0.102 1.00 71.04 H new ATOM 0 HA2 GLY A 3 5.894 5.909 -0.977 1.00 74.35 H new ATOM 0 HA3 GLY A 3 4.169 6.068 -0.709 1.00 74.35 H new ATOM 35 N SER A 4 5.433 7.176 1.350 1.00 2.22 N ATOM 36 CA SER A 4 5.674 7.664 2.704 1.00 20.45 C ATOM 37 C SER A 4 4.391 7.756 3.529 1.00 74.31 C ATOM 38 O SER A 4 3.588 8.676 3.345 1.00 72.32 O ATOM 39 CB SER A 4 6.299 9.050 2.575 1.00 11.10 C ATOM 40 OG SER A 4 5.958 9.584 1.300 1.00 32.00 O ATOM 0 H SER A 4 5.362 7.914 0.650 1.00 2.22 H new ATOM 0 HA SER A 4 6.329 6.966 3.224 1.00 20.45 H new ATOM 0 HB2 SER A 4 5.937 9.704 3.368 1.00 11.10 H new ATOM 0 HB3 SER A 4 7.382 8.988 2.682 1.00 11.10 H new ATOM 0 HG SER A 4 6.352 10.476 1.203 1.00 32.00 H new ATOM 46 N LYS A 5 4.192 6.800 4.428 1.00 53.02 N ATOM 47 CA LYS A 5 3.085 6.763 5.395 1.00 65.04 C ATOM 48 C LYS A 5 3.511 5.624 6.312 1.00 44.23 C ATOM 49 O LYS A 5 4.499 4.972 5.976 1.00 73.14 O ATOM 50 CB LYS A 5 1.768 6.428 4.686 1.00 23.23 C ATOM 51 CG LYS A 5 0.743 7.558 4.741 1.00 50.40 C ATOM 52 CD LYS A 5 -0.332 7.398 3.679 1.00 41.45 C ATOM 53 CE LYS A 5 -0.102 8.343 2.509 1.00 53.11 C ATOM 54 NZ LYS A 5 1.175 8.082 1.757 1.00 24.51 N ATOM 0 H LYS A 5 4.816 5.997 4.513 1.00 53.02 H new ATOM 0 HA LYS A 5 2.911 7.706 5.914 1.00 65.04 H new ATOM 0 HB2 LYS A 5 1.977 6.188 3.644 1.00 23.23 H new ATOM 0 HB3 LYS A 5 1.337 5.535 5.139 1.00 23.23 H new ATOM 0 HG2 LYS A 5 0.279 7.580 5.727 1.00 50.40 H new ATOM 0 HG3 LYS A 5 1.249 8.514 4.605 1.00 50.40 H new ATOM 0 HD2 LYS A 5 -0.341 6.369 3.321 1.00 41.45 H new ATOM 0 HD3 LYS A 5 -1.311 7.592 4.118 1.00 41.45 H new ATOM 0 HE2 LYS A 5 -0.942 8.262 1.819 1.00 53.11 H new ATOM 0 HE3 LYS A 5 -0.091 9.368 2.879 1.00 53.11 H new ATOM 0 HZ1 LYS A 5 1.169 8.618 0.866 1.00 24.51 H new ATOM 0 HZ2 LYS A 5 1.986 8.381 2.335 1.00 24.51 H new ATOM 0 HZ3 LYS A 5 1.254 7.066 1.549 1.00 24.51 H new ATOM 68 N PRO A 6 2.806 5.359 7.431 1.00 41.21 N ATOM 69 CA PRO A 6 3.159 4.153 8.191 1.00 34.25 C ATOM 70 C PRO A 6 2.786 2.847 7.464 1.00 34.04 C ATOM 71 O PRO A 6 2.562 2.829 6.249 1.00 3.45 O ATOM 72 CB PRO A 6 2.384 4.358 9.503 1.00 72.22 C ATOM 73 CG PRO A 6 1.173 5.060 9.082 1.00 62.54 C ATOM 74 CD PRO A 6 1.673 6.056 8.075 1.00 41.21 C ATOM 0 HA PRO A 6 4.233 4.037 8.339 1.00 34.25 H new ATOM 0 HB2 PRO A 6 2.150 3.408 9.983 1.00 72.22 H new ATOM 0 HB3 PRO A 6 2.958 4.944 10.220 1.00 72.22 H new ATOM 0 HG2 PRO A 6 0.446 4.377 8.643 1.00 62.54 H new ATOM 0 HG3 PRO A 6 0.682 5.551 9.922 1.00 62.54 H new ATOM 0 HD2 PRO A 6 0.900 6.318 7.352 1.00 41.21 H new ATOM 0 HD3 PRO A 6 1.991 6.983 8.552 1.00 41.21 H new ATOM 82 N LEU A 7 2.753 1.764 8.229 1.00 32.31 N ATOM 83 CA LEU A 7 2.654 0.396 7.726 1.00 20.24 C ATOM 84 C LEU A 7 1.592 0.072 6.677 1.00 13.13 C ATOM 85 O LEU A 7 0.459 0.548 6.677 1.00 14.24 O ATOM 86 CB LEU A 7 2.490 -0.576 8.899 1.00 44.44 C ATOM 87 CG LEU A 7 3.622 -0.653 9.936 1.00 62.10 C ATOM 88 CD1 LEU A 7 3.195 -1.563 11.086 1.00 41.52 C ATOM 89 CD2 LEU A 7 4.931 -1.169 9.337 1.00 11.13 C ATOM 0 H LEU A 7 2.796 1.812 9.247 1.00 32.31 H new ATOM 0 HA LEU A 7 3.593 0.281 7.185 1.00 20.24 H new ATOM 0 HB2 LEU A 7 1.572 -0.313 9.425 1.00 44.44 H new ATOM 0 HB3 LEU A 7 2.346 -1.575 8.487 1.00 44.44 H new ATOM 0 HG LEU A 7 3.805 0.360 10.295 1.00 62.10 H new ATOM 0 HD11 LEU A 7 3.997 -1.619 11.823 1.00 41.52 H new ATOM 0 HD12 LEU A 7 2.298 -1.159 11.556 1.00 41.52 H new ATOM 0 HD13 LEU A 7 2.985 -2.561 10.702 1.00 41.52 H new ATOM 0 HD21 LEU A 7 5.697 -1.204 10.112 1.00 11.13 H new ATOM 0 HD22 LEU A 7 4.777 -2.170 8.934 1.00 11.13 H new ATOM 0 HD23 LEU A 7 5.253 -0.502 8.538 1.00 11.13 H new ATOM 101 N ASP A 8 2.049 -0.799 5.776 1.00 2.12 N ATOM 102 CA ASP A 8 1.399 -1.260 4.556 1.00 71.41 C ATOM 103 C ASP A 8 1.718 -2.726 4.403 1.00 31.55 C ATOM 104 O ASP A 8 2.736 -3.182 4.880 1.00 3.00 O ATOM 105 CB ASP A 8 2.082 -0.474 3.438 1.00 13.34 C ATOM 106 CG ASP A 8 1.546 -0.646 2.051 1.00 1.13 C ATOM 107 OD1 ASP A 8 0.479 -1.170 1.810 1.00 21.33 O ATOM 0 H ASP A 8 2.963 -1.236 5.895 1.00 2.12 H new ATOM 0 HA ASP A 8 0.318 -1.122 4.552 1.00 71.41 H new ATOM 0 HB2 ASP A 8 2.031 0.585 3.690 1.00 13.34 H new ATOM 0 HB3 ASP A 8 3.137 -0.749 3.428 1.00 13.34 H new ATOM 112 N SER A 9 1.046 -3.423 3.476 1.00 34.32 N ATOM 113 CA SER A 9 1.373 -4.810 3.130 1.00 74.03 C ATOM 114 C SER A 9 2.686 -4.919 2.350 1.00 32.01 C ATOM 115 O SER A 9 3.244 -6.001 2.218 1.00 25.41 O ATOM 116 CB SER A 9 0.245 -5.435 2.307 1.00 23.32 C ATOM 117 OG SER A 9 0.466 -6.822 2.116 1.00 51.25 O ATOM 0 H SER A 9 0.262 -3.040 2.947 1.00 34.32 H new ATOM 0 HA SER A 9 1.492 -5.350 4.070 1.00 74.03 H new ATOM 0 HB2 SER A 9 -0.708 -5.281 2.813 1.00 23.32 H new ATOM 0 HB3 SER A 9 0.176 -4.937 1.340 1.00 23.32 H new ATOM 0 HG SER A 9 1.429 -7.003 2.119 1.00 51.25 H new ATOM 123 N PHE A 10 3.186 -3.791 1.866 1.00 1.34 N ATOM 124 CA PHE A 10 4.484 -3.713 1.192 1.00 61.43 C ATOM 125 C PHE A 10 5.362 -2.692 1.934 1.00 4.21 C ATOM 126 O PHE A 10 6.088 -1.888 1.370 1.00 32.32 O ATOM 127 CB PHE A 10 4.283 -3.405 -0.296 1.00 72.22 C ATOM 128 CG PHE A 10 5.441 -3.817 -1.167 1.00 62.53 C ATOM 129 CD1 PHE A 10 5.524 -5.134 -1.653 1.00 35.34 C ATOM 130 CD2 PHE A 10 6.447 -2.897 -1.516 1.00 1.13 C ATOM 131 CE1 PHE A 10 6.607 -5.541 -2.476 1.00 32.20 C ATOM 132 CE2 PHE A 10 7.544 -3.290 -2.325 1.00 30.22 C ATOM 133 CZ PHE A 10 7.622 -4.616 -2.808 1.00 33.15 C ATOM 0 H PHE A 10 2.703 -2.895 1.928 1.00 1.34 H new ATOM 0 HA PHE A 10 5.009 -4.668 1.225 1.00 61.43 H new ATOM 0 HB2 PHE A 10 3.382 -3.911 -0.643 1.00 72.22 H new ATOM 0 HB3 PHE A 10 4.114 -2.335 -0.416 1.00 72.22 H new ATOM 0 HD1 PHE A 10 4.753 -5.846 -1.397 1.00 35.34 H new ATOM 0 HD2 PHE A 10 6.383 -1.878 -1.163 1.00 1.13 H new ATOM 0 HE1 PHE A 10 6.655 -6.554 -2.847 1.00 32.20 H new ATOM 0 HE2 PHE A 10 8.318 -2.578 -2.571 1.00 30.22 H new ATOM 0 HZ PHE A 10 8.453 -4.920 -3.427 1.00 33.15 H new ATOM 143 N GLY A 11 5.262 -2.704 3.254 1.00 21.13 N ATOM 144 CA GLY A 11 6.109 -1.856 4.078 1.00 4.24 C ATOM 145 C GLY A 11 5.530 -0.504 4.439 1.00 41.03 C ATOM 146 O GLY A 11 5.037 -0.376 5.550 1.00 4.03 O ATOM 0 H GLY A 11 4.607 -3.287 3.775 1.00 21.13 H new ATOM 0 HA2 GLY A 11 6.340 -2.390 5.000 1.00 4.24 H new ATOM 0 HA3 GLY A 11 7.053 -1.699 3.556 1.00 4.24 H new ATOM 150 N LEU A 12 5.559 0.485 3.552 1.00 41.24 N ATOM 151 CA LEU A 12 5.099 1.847 3.873 1.00 1.51 C ATOM 152 C LEU A 12 4.144 2.356 2.789 1.00 71.02 C ATOM 153 O LEU A 12 4.337 2.038 1.619 1.00 51.41 O ATOM 154 CB LEU A 12 6.316 2.774 3.978 1.00 65.04 C ATOM 155 CG LEU A 12 7.398 2.474 5.028 1.00 24.31 C ATOM 156 CD1 LEU A 12 8.555 3.458 4.850 1.00 74.14 C ATOM 157 CD2 LEU A 12 6.888 2.548 6.469 1.00 31.42 C ATOM 0 H LEU A 12 5.898 0.375 2.596 1.00 41.24 H new ATOM 0 HA LEU A 12 4.564 1.834 4.823 1.00 1.51 H new ATOM 0 HB2 LEU A 12 6.801 2.790 3.002 1.00 65.04 H new ATOM 0 HB3 LEU A 12 5.946 3.782 4.167 1.00 65.04 H new ATOM 0 HG LEU A 12 7.723 1.447 4.863 1.00 24.31 H new ATOM 0 HD11 LEU A 12 9.326 3.251 5.592 1.00 74.14 H new ATOM 0 HD12 LEU A 12 8.975 3.349 3.850 1.00 74.14 H new ATOM 0 HD13 LEU A 12 8.190 4.477 4.981 1.00 74.14 H new ATOM 0 HD21 LEU A 12 7.705 2.325 7.156 1.00 31.42 H new ATOM 0 HD22 LEU A 12 6.508 3.550 6.670 1.00 31.42 H new ATOM 0 HD23 LEU A 12 6.087 1.822 6.609 1.00 31.42 H new ATOM 169 N ASN A 13 3.052 3.013 3.156 1.00 43.41 N ATOM 170 CA ASN A 13 1.923 3.162 2.221 1.00 24.25 C ATOM 171 C ASN A 13 1.919 4.307 1.195 1.00 15.12 C ATOM 172 O ASN A 13 2.374 5.418 1.456 1.00 74.33 O ATOM 173 CB ASN A 13 0.606 3.176 3.011 1.00 3.20 C ATOM 174 CG ASN A 13 -0.573 2.742 2.172 1.00 74.45 C ATOM 175 OD1 ASN A 13 -0.414 2.034 1.192 1.00 42.30 O ATOM 176 ND2 ASN A 13 -1.748 3.166 2.536 1.00 71.41 N ATOM 0 H ASN A 13 2.915 3.445 4.070 1.00 43.41 H new ATOM 0 HA ASN A 13 2.048 2.291 1.578 1.00 24.25 H new ATOM 0 HB2 ASN A 13 0.696 2.517 3.874 1.00 3.20 H new ATOM 0 HB3 ASN A 13 0.426 4.180 3.394 1.00 3.20 H new ATOM 0 HD21 ASN A 13 -2.573 2.907 1.996 1.00 71.41 H new ATOM 0 HD22 ASN A 13 -1.844 3.757 3.362 1.00 71.41 H new ATOM 183 N PHE A 14 1.304 4.060 0.047 1.00 73.12 N ATOM 184 CA PHE A 14 1.171 5.047 -1.030 1.00 72.41 C ATOM 185 C PHE A 14 0.059 6.047 -0.690 1.00 43.23 C ATOM 186 O PHE A 14 -0.565 5.949 0.372 1.00 3.13 O ATOM 187 CB PHE A 14 0.879 4.349 -2.369 1.00 71.13 C ATOM 188 CG PHE A 14 -0.481 3.699 -2.448 1.00 70.12 C ATOM 189 CD1 PHE A 14 -0.706 2.418 -1.910 1.00 1.14 C ATOM 190 CD2 PHE A 14 -1.546 4.362 -3.083 1.00 11.53 C ATOM 191 CE1 PHE A 14 -1.990 1.825 -1.955 1.00 44.14 C ATOM 192 CE2 PHE A 14 -2.838 3.788 -3.132 1.00 10.13 C ATOM 193 CZ PHE A 14 -3.062 2.516 -2.562 1.00 44.32 C ATOM 0 H PHE A 14 0.876 3.160 -0.171 1.00 73.12 H new ATOM 0 HA PHE A 14 2.112 5.589 -1.127 1.00 72.41 H new ATOM 0 HB2 PHE A 14 0.966 5.080 -3.173 1.00 71.13 H new ATOM 0 HB3 PHE A 14 1.642 3.590 -2.544 1.00 71.13 H new ATOM 0 HD1 PHE A 14 0.113 1.880 -1.456 1.00 1.14 H new ATOM 0 HD2 PHE A 14 -1.375 5.325 -3.541 1.00 11.53 H new ATOM 0 HE1 PHE A 14 -2.150 0.847 -1.526 1.00 44.14 H new ATOM 0 HE2 PHE A 14 -3.650 4.321 -3.604 1.00 10.13 H new ATOM 0 HZ PHE A 14 -4.047 2.074 -2.590 1.00 44.32 H new ATOM 203 N PHE A 15 -0.190 6.992 -1.586 1.00 61.12 N ATOM 204 CA PHE A 15 -1.362 7.862 -1.570 1.00 71.21 C ATOM 205 C PHE A 15 -1.621 7.925 -3.065 1.00 53.43 C ATOM 206 O PHE A 15 -0.570 7.811 -3.741 1.00 35.42 O ATOM 207 CB PHE A 15 -1.068 9.263 -1.034 1.00 54.43 C ATOM 208 CG PHE A 15 -2.297 10.121 -0.899 1.00 60.45 C ATOM 209 CD1 PHE A 15 -3.098 10.039 0.255 1.00 73.34 C ATOM 210 CD2 PHE A 15 -2.667 11.007 -1.927 1.00 3.42 C ATOM 211 CE1 PHE A 15 -4.254 10.850 0.398 1.00 53.54 C ATOM 212 CE2 PHE A 15 -3.819 11.827 -1.800 1.00 24.34 C ATOM 213 CZ PHE A 15 -4.612 11.749 -0.633 1.00 63.02 C ATOM 0 H PHE A 15 0.436 7.182 -2.369 1.00 61.12 H new ATOM 0 HA PHE A 15 -2.174 7.506 -0.935 1.00 71.21 H new ATOM 0 HB2 PHE A 15 -0.585 9.178 -0.061 1.00 54.43 H new ATOM 0 HB3 PHE A 15 -0.360 9.757 -1.699 1.00 54.43 H new ATOM 0 HD1 PHE A 15 -2.830 9.350 1.042 1.00 73.34 H new ATOM 0 HD2 PHE A 15 -2.068 11.064 -2.824 1.00 3.42 H new ATOM 0 HE1 PHE A 15 -4.858 10.781 1.291 1.00 53.54 H new ATOM 0 HE2 PHE A 15 -4.089 12.509 -2.593 1.00 24.34 H new ATOM 0 HZ PHE A 15 -5.487 12.373 -0.529 1.00 63.02 H new