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 Set 1.1: A 5 LYS NZ :NH3+ -158:sc= 0.483 (180deg=-0.404) USER MOD Set 1.2: A 13 ASN : amide:sc= 0.525 K(o=1,f=-4.2) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.0438 (180deg=-0.0438) USER MOD Single : A 4 SER OG : rot 180:sc= 0.0173 USER MOD Single : A 9 SER OG : rot 180:sc= 0.0408 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 2.287 -0.672 0.501 1.00 41.51 N ATOM 2 CA GLY A 1 2.272 -0.108 -0.843 1.00 12.00 C ATOM 3 C GLY A 1 3.689 0.401 -1.051 1.00 61.35 C ATOM 4 O GLY A 1 4.623 -0.199 -0.526 1.00 72.23 O ATOM 0 H2 GLY A 1 1.345 -1.049 0.730 1.00 41.51 H new ATOM 0 HA2 GLY A 1 2.006 -0.859 -1.587 1.00 12.00 H new ATOM 0 HA3 GLY A 1 1.543 0.698 -0.928 1.00 12.00 H new ATOM 8 N PHE A 2 3.861 1.546 -1.688 1.00 63.33 N ATOM 9 CA PHE A 2 5.106 2.291 -1.545 1.00 53.04 C ATOM 10 C PHE A 2 4.683 3.746 -1.427 1.00 15.14 C ATOM 11 O PHE A 2 3.924 4.220 -2.265 1.00 61.22 O ATOM 12 CB PHE A 2 6.039 2.072 -2.734 1.00 61.20 C ATOM 13 CG PHE A 2 7.378 2.725 -2.557 1.00 24.33 C ATOM 14 CD1 PHE A 2 8.408 2.051 -1.877 1.00 64.32 C ATOM 15 CD2 PHE A 2 7.612 4.024 -3.043 1.00 12.41 C ATOM 16 CE1 PHE A 2 9.665 2.670 -1.665 1.00 22.32 C ATOM 17 CE2 PHE A 2 8.863 4.658 -2.842 1.00 34.13 C ATOM 18 CZ PHE A 2 9.891 3.980 -2.147 1.00 54.50 C ATOM 0 H PHE A 2 3.169 1.977 -2.300 1.00 63.33 H new ATOM 0 HA PHE A 2 5.674 1.961 -0.675 1.00 53.04 H new ATOM 0 HB2 PHE A 2 6.180 1.002 -2.886 1.00 61.20 H new ATOM 0 HB3 PHE A 2 5.567 2.462 -3.636 1.00 61.20 H new ATOM 0 HD1 PHE A 2 8.239 1.049 -1.512 1.00 64.32 H new ATOM 0 HD2 PHE A 2 6.829 4.544 -3.575 1.00 12.41 H new ATOM 0 HE1 PHE A 2 10.447 2.144 -1.138 1.00 22.32 H new ATOM 0 HE2 PHE A 2 9.031 5.656 -3.219 1.00 34.13 H new ATOM 0 HZ PHE A 2 10.845 4.461 -1.985 1.00 54.50 H new ATOM 28 N GLY A 3 5.097 4.434 -0.375 1.00 34.10 N ATOM 29 CA GLY A 3 4.636 5.789 -0.137 1.00 63.01 C ATOM 30 C GLY A 3 5.210 6.336 1.150 1.00 35.24 C ATOM 31 O GLY A 3 6.197 5.811 1.647 1.00 2.22 O ATOM 0 H GLY A 3 5.749 4.077 0.324 1.00 34.10 H new ATOM 0 HA2 GLY A 3 4.927 6.428 -0.970 1.00 63.01 H new ATOM 0 HA3 GLY A 3 3.547 5.804 -0.089 1.00 63.01 H new ATOM 35 N SER A 4 4.614 7.397 1.673 1.00 63.42 N ATOM 36 CA SER A 4 5.148 8.126 2.825 1.00 21.32 C ATOM 37 C SER A 4 4.510 7.834 4.184 1.00 53.42 C ATOM 38 O SER A 4 4.906 8.418 5.190 1.00 43.31 O ATOM 39 CB SER A 4 4.944 9.607 2.526 1.00 12.13 C ATOM 40 OG SER A 4 3.573 9.844 2.238 1.00 72.21 O ATOM 0 H SER A 4 3.741 7.782 1.312 1.00 63.42 H new ATOM 0 HA SER A 4 6.185 7.806 2.932 1.00 21.32 H new ATOM 0 HB2 SER A 4 5.257 10.208 3.379 1.00 12.13 H new ATOM 0 HB3 SER A 4 5.562 9.907 1.680 1.00 12.13 H new ATOM 0 HG SER A 4 3.439 10.796 2.047 1.00 72.21 H new ATOM 46 N LYS A 5 3.496 6.981 4.236 1.00 11.40 N ATOM 47 CA LYS A 5 2.760 6.747 5.488 1.00 71.22 C ATOM 48 C LYS A 5 3.290 5.483 6.166 1.00 74.35 C ATOM 49 O LYS A 5 3.935 4.679 5.496 1.00 73.34 O ATOM 50 CB LYS A 5 1.258 6.624 5.194 1.00 31.22 C ATOM 51 CG LYS A 5 0.478 7.941 5.285 1.00 64.42 C ATOM 52 CD LYS A 5 0.566 8.839 4.049 1.00 4.43 C ATOM 53 CE LYS A 5 -0.582 8.607 3.069 1.00 15.14 C ATOM 54 NZ LYS A 5 -0.604 7.232 2.479 1.00 4.32 N ATOM 0 H LYS A 5 3.161 6.440 3.439 1.00 11.40 H new ATOM 0 HA LYS A 5 2.908 7.590 6.163 1.00 71.22 H new ATOM 0 HB2 LYS A 5 1.130 6.210 4.194 1.00 31.22 H new ATOM 0 HB3 LYS A 5 0.822 5.910 5.893 1.00 31.22 H new ATOM 0 HG2 LYS A 5 -0.571 7.711 5.473 1.00 64.42 H new ATOM 0 HG3 LYS A 5 0.841 8.501 6.147 1.00 64.42 H new ATOM 0 HD2 LYS A 5 0.565 9.883 4.363 1.00 4.43 H new ATOM 0 HD3 LYS A 5 1.514 8.659 3.541 1.00 4.43 H new ATOM 0 HE2 LYS A 5 -1.527 8.787 3.582 1.00 15.14 H new ATOM 0 HE3 LYS A 5 -0.512 9.337 2.263 1.00 15.14 H new ATOM 0 HZ1 LYS A 5 -1.137 7.246 1.586 1.00 4.32 H new ATOM 0 HZ2 LYS A 5 0.370 6.917 2.296 1.00 4.32 H new ATOM 0 HZ3 LYS A 5 -1.060 6.576 3.145 1.00 4.32 H new ATOM 68 N PRO A 6 3.010 5.271 7.470 1.00 43.34 N ATOM 69 CA PRO A 6 3.450 4.008 8.086 1.00 51.12 C ATOM 70 C PRO A 6 2.770 2.783 7.467 1.00 4.42 C ATOM 71 O PRO A 6 1.972 2.913 6.550 1.00 43.52 O ATOM 72 CB PRO A 6 3.072 4.198 9.560 1.00 63.12 C ATOM 73 CG PRO A 6 1.902 5.089 9.513 1.00 60.44 C ATOM 74 CD PRO A 6 2.280 6.091 8.459 1.00 62.11 C ATOM 0 HA PRO A 6 4.512 3.813 7.937 1.00 51.12 H new ATOM 0 HB2 PRO A 6 2.832 3.248 10.037 1.00 63.12 H new ATOM 0 HB3 PRO A 6 3.890 4.642 10.128 1.00 63.12 H new ATOM 0 HG2 PRO A 6 0.994 4.548 9.248 1.00 60.44 H new ATOM 0 HG3 PRO A 6 1.719 5.566 10.476 1.00 60.44 H new ATOM 0 HD2 PRO A 6 1.403 6.567 8.021 1.00 62.11 H new ATOM 0 HD3 PRO A 6 2.905 6.887 8.864 1.00 62.11 H new ATOM 82 N LEU A 7 3.136 1.598 7.936 1.00 3.41 N ATOM 83 CA LEU A 7 3.125 0.383 7.119 1.00 21.44 C ATOM 84 C LEU A 7 1.854 0.036 6.342 1.00 52.32 C ATOM 85 O LEU A 7 0.720 0.088 6.811 1.00 32.14 O ATOM 86 CB LEU A 7 3.515 -0.829 7.972 1.00 1.42 C ATOM 87 CG LEU A 7 4.909 -0.849 8.619 1.00 35.43 C ATOM 88 CD1 LEU A 7 5.025 -2.059 9.541 1.00 4.14 C ATOM 89 CD2 LEU A 7 6.040 -0.886 7.590 1.00 4.12 C ATOM 0 H LEU A 7 3.450 1.447 8.895 1.00 3.41 H new ATOM 0 HA LEU A 7 3.852 0.623 6.344 1.00 21.44 H new ATOM 0 HB2 LEU A 7 2.778 -0.925 8.769 1.00 1.42 H new ATOM 0 HB3 LEU A 7 3.426 -1.717 7.347 1.00 1.42 H new ATOM 0 HG LEU A 7 5.014 0.078 9.183 1.00 35.43 H new ATOM 0 HD11 LEU A 7 6.014 -2.073 10.000 1.00 4.14 H new ATOM 0 HD12 LEU A 7 4.264 -1.998 10.319 1.00 4.14 H new ATOM 0 HD13 LEU A 7 4.880 -2.972 8.963 1.00 4.14 H new ATOM 0 HD21 LEU A 7 7.000 -0.899 8.105 1.00 4.12 H new ATOM 0 HD22 LEU A 7 5.945 -1.782 6.977 1.00 4.12 H new ATOM 0 HD23 LEU A 7 5.982 -0.003 6.953 1.00 4.12 H new ATOM 101 N ASP A 8 2.145 -0.338 5.101 1.00 22.43 N ATOM 102 CA ASP A 8 1.249 -0.899 4.100 1.00 64.02 C ATOM 103 C ASP A 8 1.041 -2.367 4.411 1.00 31.02 C ATOM 104 O ASP A 8 1.710 -2.914 5.259 1.00 14.45 O ATOM 105 CB ASP A 8 2.077 -0.773 2.826 1.00 61.24 C ATOM 106 CG ASP A 8 1.413 -0.506 1.511 1.00 53.41 C ATOM 107 OD1 ASP A 8 0.286 -0.065 1.409 1.00 54.31 O ATOM 0 H ASP A 8 3.095 -0.248 4.740 1.00 22.43 H new ATOM 0 HA ASP A 8 0.272 -0.419 4.045 1.00 64.02 H new ATOM 0 HB2 ASP A 8 2.799 0.027 2.990 1.00 61.24 H new ATOM 0 HB3 ASP A 8 2.644 -1.698 2.718 1.00 61.24 H new ATOM 112 N SER A 9 0.520 -3.117 3.426 1.00 64.11 N ATOM 113 CA SER A 9 0.638 -4.580 3.408 1.00 74.13 C ATOM 114 C SER A 9 2.078 -5.080 3.242 1.00 51.35 C ATOM 115 O SER A 9 2.460 -6.110 3.788 1.00 41.22 O ATOM 116 CB SER A 9 -0.202 -5.096 2.245 1.00 50.33 C ATOM 117 OG SER A 9 0.029 -4.275 1.108 1.00 23.22 O ATOM 0 H SER A 9 0.012 -2.730 2.631 1.00 64.11 H new ATOM 0 HA SER A 9 0.292 -4.953 4.372 1.00 74.13 H new ATOM 0 HB2 SER A 9 0.059 -6.130 2.022 1.00 50.33 H new ATOM 0 HB3 SER A 9 -1.259 -5.084 2.510 1.00 50.33 H new ATOM 0 HG SER A 9 -0.506 -4.601 0.355 1.00 23.22 H new ATOM 123 N PHE A 10 2.874 -4.335 2.493 1.00 75.33 N ATOM 124 CA PHE A 10 4.306 -4.572 2.336 1.00 21.13 C ATOM 125 C PHE A 10 4.906 -3.186 2.163 1.00 51.14 C ATOM 126 O PHE A 10 4.410 -2.445 1.328 1.00 70.02 O ATOM 127 CB PHE A 10 4.574 -5.392 1.070 1.00 62.40 C ATOM 128 CG PHE A 10 6.033 -5.481 0.710 1.00 64.30 C ATOM 129 CD1 PHE A 10 6.852 -6.472 1.276 1.00 52.41 C ATOM 130 CD2 PHE A 10 6.597 -4.559 -0.194 1.00 34.23 C ATOM 131 CE1 PHE A 10 8.232 -6.543 0.954 1.00 62.52 C ATOM 132 CE2 PHE A 10 7.974 -4.612 -0.523 1.00 44.42 C ATOM 133 CZ PHE A 10 8.794 -5.608 0.053 1.00 11.42 C ATOM 0 H PHE A 10 2.539 -3.530 1.964 1.00 75.33 H new ATOM 0 HA PHE A 10 4.723 -5.119 3.181 1.00 21.13 H new ATOM 0 HB2 PHE A 10 4.180 -6.399 1.209 1.00 62.40 H new ATOM 0 HB3 PHE A 10 4.029 -4.948 0.237 1.00 62.40 H new ATOM 0 HD1 PHE A 10 6.427 -7.188 1.964 1.00 52.41 H new ATOM 0 HD2 PHE A 10 5.971 -3.802 -0.642 1.00 34.23 H new ATOM 0 HE1 PHE A 10 8.852 -7.309 1.396 1.00 62.52 H new ATOM 0 HE2 PHE A 10 8.395 -3.894 -1.211 1.00 44.42 H new ATOM 0 HZ PHE A 10 9.844 -5.655 -0.193 1.00 11.42 H new ATOM 143 N GLY A 11 5.930 -2.812 2.914 1.00 52.15 N ATOM 144 CA GLY A 11 6.508 -1.485 2.747 1.00 72.23 C ATOM 145 C GLY A 11 5.720 -0.381 3.431 1.00 53.11 C ATOM 146 O GLY A 11 4.960 -0.636 4.362 1.00 1.31 O ATOM 0 H GLY A 11 6.370 -3.391 3.629 1.00 52.15 H new ATOM 0 HA2 GLY A 11 7.525 -1.490 3.140 1.00 72.23 H new ATOM 0 HA3 GLY A 11 6.579 -1.262 1.683 1.00 72.23 H new ATOM 150 N LEU A 12 5.918 0.854 2.994 1.00 73.12 N ATOM 151 CA LEU A 12 5.247 2.026 3.570 1.00 12.04 C ATOM 152 C LEU A 12 4.004 2.356 2.751 1.00 1.43 C ATOM 153 O LEU A 12 3.972 2.105 1.554 1.00 32.33 O ATOM 154 CB LEU A 12 6.207 3.216 3.551 1.00 14.15 C ATOM 155 CG LEU A 12 7.428 3.180 4.482 1.00 34.25 C ATOM 156 CD1 LEU A 12 8.289 4.413 4.227 1.00 55.22 C ATOM 157 CD2 LEU A 12 7.045 3.128 5.965 1.00 74.24 C ATOM 0 H LEU A 12 6.550 1.080 2.226 1.00 73.12 H new ATOM 0 HA LEU A 12 4.953 1.812 4.597 1.00 12.04 H new ATOM 0 HB2 LEU A 12 6.570 3.334 2.530 1.00 14.15 H new ATOM 0 HB3 LEU A 12 5.632 4.111 3.790 1.00 14.15 H new ATOM 0 HG LEU A 12 7.978 2.266 4.259 1.00 34.25 H new ATOM 0 HD11 LEU A 12 9.157 4.393 4.885 1.00 55.22 H new ATOM 0 HD12 LEU A 12 8.621 4.417 3.189 1.00 55.22 H new ATOM 0 HD13 LEU A 12 7.705 5.312 4.424 1.00 55.22 H new ATOM 0 HD21 LEU A 12 7.949 3.104 6.574 1.00 74.24 H new ATOM 0 HD22 LEU A 12 6.459 4.011 6.221 1.00 74.24 H new ATOM 0 HD23 LEU A 12 6.455 2.232 6.157 1.00 74.24 H new ATOM 169 N ASN A 13 2.956 2.864 3.381 1.00 75.44 N ATOM 170 CA ASN A 13 1.665 2.997 2.704 1.00 52.11 C ATOM 171 C ASN A 13 1.596 4.094 1.638 1.00 63.43 C ATOM 172 O ASN A 13 1.949 5.263 1.865 1.00 42.43 O ATOM 173 CB ASN A 13 0.558 3.166 3.743 1.00 32.00 C ATOM 174 CG ASN A 13 -0.774 3.486 3.134 1.00 74.15 C ATOM 175 OD1 ASN A 13 -1.281 4.584 3.309 1.00 0.32 O ATOM 176 ND2 ASN A 13 -1.346 2.561 2.413 1.00 13.15 N ATOM 0 H ASN A 13 2.967 3.189 4.348 1.00 75.44 H new ATOM 0 HA ASN A 13 1.524 2.073 2.144 1.00 52.11 H new ATOM 0 HB2 ASN A 13 0.473 2.250 4.328 1.00 32.00 H new ATOM 0 HB3 ASN A 13 0.835 3.961 4.435 1.00 32.00 H new ATOM 0 HD21 ASN A 13 -2.248 2.743 1.972 1.00 13.15 H new ATOM 0 HD22 ASN A 13 -0.891 1.656 2.290 1.00 13.15 H new ATOM 183 N PHE A 14 1.125 3.659 0.476 1.00 11.54 N ATOM 184 CA PHE A 14 1.003 4.462 -0.741 1.00 4.24 C ATOM 185 C PHE A 14 0.057 5.649 -0.622 1.00 34.51 C ATOM 186 O PHE A 14 -0.832 5.667 0.228 1.00 31.14 O ATOM 187 CB PHE A 14 0.517 3.572 -1.893 1.00 51.33 C ATOM 188 CG PHE A 14 -0.905 3.085 -1.735 1.00 44.43 C ATOM 189 CD1 PHE A 14 -1.188 1.887 -1.051 1.00 40.11 C ATOM 190 CD2 PHE A 14 -1.971 3.824 -2.281 1.00 3.24 C ATOM 191 CE1 PHE A 14 -2.522 1.444 -0.880 1.00 61.12 C ATOM 192 CE2 PHE A 14 -3.311 3.395 -2.119 1.00 12.23 C ATOM 193 CZ PHE A 14 -3.587 2.204 -1.411 1.00 51.20 C ATOM 0 H PHE A 14 0.804 2.699 0.347 1.00 11.54 H new ATOM 0 HA PHE A 14 1.997 4.868 -0.926 1.00 4.24 H new ATOM 0 HB2 PHE A 14 0.598 4.128 -2.827 1.00 51.33 H new ATOM 0 HB3 PHE A 14 1.178 2.710 -1.976 1.00 51.33 H new ATOM 0 HD1 PHE A 14 -0.376 1.298 -0.651 1.00 40.11 H new ATOM 0 HD2 PHE A 14 -1.764 4.730 -2.831 1.00 3.24 H new ATOM 0 HE1 PHE A 14 -2.724 0.528 -0.345 1.00 61.12 H new ATOM 0 HE2 PHE A 14 -4.120 3.977 -2.536 1.00 12.23 H new ATOM 0 HZ PHE A 14 -4.607 1.877 -1.277 1.00 51.20 H new ATOM 203 N PHE A 15 0.239 6.623 -1.497 1.00 54.40 N ATOM 204 CA PHE A 15 -0.598 7.809 -1.601 1.00 61.14 C ATOM 205 C PHE A 15 -0.484 8.061 -3.091 1.00 14.43 C ATOM 206 O PHE A 15 0.618 7.700 -3.565 1.00 64.41 O ATOM 207 CB PHE A 15 -0.010 8.972 -0.801 1.00 31.14 C ATOM 208 CG PHE A 15 -0.848 10.220 -0.847 1.00 35.40 C ATOM 209 CD1 PHE A 15 -1.964 10.363 -0.003 1.00 22.21 C ATOM 210 CD2 PHE A 15 -0.527 11.258 -1.739 1.00 35.03 C ATOM 211 CE1 PHE A 15 -2.739 11.552 -0.017 1.00 12.11 C ATOM 212 CE2 PHE A 15 -1.294 12.452 -1.770 1.00 73.11 C ATOM 213 CZ PHE A 15 -2.398 12.600 -0.901 1.00 51.30 C ATOM 0 H PHE A 15 0.998 6.611 -2.178 1.00 54.40 H new ATOM 0 HA PHE A 15 -1.613 7.699 -1.220 1.00 61.14 H new ATOM 0 HB2 PHE A 15 0.110 8.663 0.237 1.00 31.14 H new ATOM 0 HB3 PHE A 15 0.985 9.199 -1.184 1.00 31.14 H new ATOM 0 HD1 PHE A 15 -2.235 9.558 0.664 1.00 22.21 H new ATOM 0 HD2 PHE A 15 0.313 11.146 -2.409 1.00 35.03 H new ATOM 0 HE1 PHE A 15 -3.586 11.655 0.645 1.00 12.11 H new ATOM 0 HE2 PHE A 15 -1.034 13.245 -2.456 1.00 73.11 H new ATOM 0 HZ PHE A 15 -2.979 13.510 -0.912 1.00 51.30 H new TER 223 PHE A 15