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= -0.0208 (180deg=-0.0208) USER MOD Single : A 4 SER OG : rot 180:sc= 0.161 USER MOD Single : A 5 LYS NZ :NH3+ -173:sc= 0.0886 (180deg=-0.0108!) USER MOD Single : A 9 SER OG : rot 180:sc= 0.0578 USER MOD Single : A 13 ASN : amide:sc= 0.516 K(o=0.52,f=-1.5!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 2.306 -0.733 0.476 1.00 50.33 N ATOM 2 CA GLY A 1 2.239 -0.025 -0.794 1.00 60.11 C ATOM 3 C GLY A 1 3.610 0.609 -0.925 1.00 12.01 C ATOM 4 O GLY A 1 4.553 0.094 -0.318 1.00 55.52 O ATOM 0 H2 GLY A 1 1.398 -1.207 0.657 1.00 50.33 H new ATOM 0 HA2 GLY A 1 2.031 -0.704 -1.621 1.00 60.11 H new ATOM 0 HA3 GLY A 1 1.449 0.726 -0.793 1.00 60.11 H new ATOM 8 N PHE A 2 3.736 1.730 -1.622 1.00 3.44 N ATOM 9 CA PHE A 2 4.961 2.521 -1.549 1.00 70.53 C ATOM 10 C PHE A 2 4.630 4.009 -1.473 1.00 61.10 C ATOM 11 O PHE A 2 4.121 4.584 -2.428 1.00 42.42 O ATOM 12 CB PHE A 2 5.878 2.226 -2.736 1.00 13.23 C ATOM 13 CG PHE A 2 7.240 2.847 -2.602 1.00 4.35 C ATOM 14 CD1 PHE A 2 8.255 2.174 -1.900 1.00 64.33 C ATOM 15 CD2 PHE A 2 7.511 4.111 -3.156 1.00 13.43 C ATOM 16 CE1 PHE A 2 9.540 2.753 -1.748 1.00 44.01 C ATOM 17 CE2 PHE A 2 8.790 4.707 -3.010 1.00 30.20 C ATOM 18 CZ PHE A 2 9.807 4.025 -2.303 1.00 62.03 C ATOM 0 H PHE A 2 3.017 2.110 -2.237 1.00 3.44 H new ATOM 0 HA PHE A 2 5.494 2.240 -0.641 1.00 70.53 H new ATOM 0 HB2 PHE A 2 5.987 1.147 -2.843 1.00 13.23 H new ATOM 0 HB3 PHE A 2 5.408 2.591 -3.649 1.00 13.23 H new ATOM 0 HD1 PHE A 2 8.053 1.204 -1.471 1.00 64.33 H new ATOM 0 HD2 PHE A 2 6.737 4.634 -3.698 1.00 13.43 H new ATOM 0 HE1 PHE A 2 10.312 2.224 -1.210 1.00 44.01 H new ATOM 0 HE2 PHE A 2 8.986 5.679 -3.438 1.00 30.20 H new ATOM 0 HZ PHE A 2 10.783 4.474 -2.188 1.00 62.03 H new ATOM 28 N GLY A 3 4.875 4.622 -0.325 1.00 34.32 N ATOM 29 CA GLY A 3 4.687 6.052 -0.154 1.00 34.24 C ATOM 30 C GLY A 3 5.030 6.385 1.282 1.00 41.52 C ATOM 31 O GLY A 3 5.198 5.477 2.085 1.00 3.12 O ATOM 0 H GLY A 3 5.209 4.143 0.511 1.00 34.32 H new ATOM 0 HA2 GLY A 3 5.326 6.608 -0.840 1.00 34.24 H new ATOM 0 HA3 GLY A 3 3.658 6.333 -0.378 1.00 34.24 H new ATOM 35 N SER A 4 5.171 7.655 1.628 1.00 21.24 N ATOM 36 CA SER A 4 5.494 8.044 2.996 1.00 51.40 C ATOM 37 C SER A 4 4.234 8.018 3.856 1.00 0.01 C ATOM 38 O SER A 4 3.338 8.839 3.649 1.00 30.41 O ATOM 39 CB SER A 4 6.069 9.457 2.955 1.00 74.32 C ATOM 40 OG SER A 4 5.771 10.032 1.688 1.00 44.12 O ATOM 0 H SER A 4 5.067 8.437 0.981 1.00 21.24 H new ATOM 0 HA SER A 4 6.217 7.352 3.428 1.00 51.40 H new ATOM 0 HB2 SER A 4 5.642 10.062 3.755 1.00 74.32 H new ATOM 0 HB3 SER A 4 7.147 9.432 3.115 1.00 74.32 H new ATOM 0 HG SER A 4 6.133 10.942 1.648 1.00 44.12 H new ATOM 46 N LYS A 5 4.144 7.057 4.772 1.00 24.11 N ATOM 47 CA LYS A 5 3.002 6.851 5.676 1.00 64.34 C ATOM 48 C LYS A 5 3.506 5.735 6.595 1.00 5.02 C ATOM 49 O LYS A 5 4.625 5.273 6.361 1.00 40.01 O ATOM 50 CB LYS A 5 1.783 6.395 4.864 1.00 55.52 C ATOM 51 CG LYS A 5 0.629 7.407 4.861 1.00 42.01 C ATOM 52 CD LYS A 5 -0.385 7.135 3.756 1.00 63.51 C ATOM 53 CE LYS A 5 -0.197 8.058 2.556 1.00 72.22 C ATOM 54 NZ LYS A 5 1.118 7.835 1.877 1.00 65.13 N ATOM 0 H LYS A 5 4.887 6.373 4.915 1.00 24.11 H new ATOM 0 HA LYS A 5 2.690 7.741 6.222 1.00 64.34 H new ATOM 0 HB2 LYS A 5 2.092 6.207 3.836 1.00 55.52 H new ATOM 0 HB3 LYS A 5 1.423 5.448 5.267 1.00 55.52 H new ATOM 0 HG2 LYS A 5 0.124 7.380 5.827 1.00 42.01 H new ATOM 0 HG3 LYS A 5 1.032 8.412 4.740 1.00 42.01 H new ATOM 0 HD2 LYS A 5 -0.296 6.098 3.431 1.00 63.51 H new ATOM 0 HD3 LYS A 5 -1.393 7.259 4.152 1.00 63.51 H new ATOM 0 HE2 LYS A 5 -1.005 7.895 1.843 1.00 72.22 H new ATOM 0 HE3 LYS A 5 -0.265 9.096 2.883 1.00 72.22 H new ATOM 0 HZ1 LYS A 5 1.257 8.559 1.143 1.00 65.13 H new ATOM 0 HZ2 LYS A 5 1.885 7.899 2.576 1.00 65.13 H new ATOM 0 HZ3 LYS A 5 1.127 6.892 1.439 1.00 65.13 H new ATOM 68 N PRO A 6 2.732 5.282 7.606 1.00 43.32 N ATOM 69 CA PRO A 6 3.164 4.039 8.264 1.00 33.54 C ATOM 70 C PRO A 6 3.040 2.815 7.342 1.00 60.04 C ATOM 71 O PRO A 6 2.730 2.946 6.158 1.00 11.43 O ATOM 72 CB PRO A 6 2.210 3.947 9.461 1.00 74.20 C ATOM 73 CG PRO A 6 0.972 4.558 8.966 1.00 45.12 C ATOM 74 CD PRO A 6 1.457 5.750 8.191 1.00 53.14 C ATOM 0 HA PRO A 6 4.217 4.051 8.545 1.00 33.54 H new ATOM 0 HB2 PRO A 6 2.051 2.913 9.768 1.00 74.20 H new ATOM 0 HB3 PRO A 6 2.601 4.481 10.327 1.00 74.20 H new ATOM 0 HG2 PRO A 6 0.409 3.870 8.335 1.00 45.12 H new ATOM 0 HG3 PRO A 6 0.314 4.851 9.784 1.00 45.12 H new ATOM 0 HD2 PRO A 6 0.745 6.045 7.420 1.00 53.14 H new ATOM 0 HD3 PRO A 6 1.605 6.616 8.836 1.00 53.14 H new ATOM 82 N LEU A 7 3.280 1.630 7.891 1.00 61.34 N ATOM 83 CA LEU A 7 3.271 0.379 7.130 1.00 61.24 C ATOM 84 C LEU A 7 2.037 0.136 6.262 1.00 63.10 C ATOM 85 O LEU A 7 0.893 0.403 6.616 1.00 73.54 O ATOM 86 CB LEU A 7 3.427 -0.815 8.078 1.00 54.31 C ATOM 87 CG LEU A 7 4.787 -1.038 8.758 1.00 42.10 C ATOM 88 CD1 LEU A 7 4.648 -2.098 9.846 1.00 45.35 C ATOM 89 CD2 LEU A 7 5.865 -1.477 7.765 1.00 43.23 C ATOM 0 H LEU A 7 3.488 1.506 8.882 1.00 61.34 H new ATOM 0 HA LEU A 7 4.112 0.480 6.444 1.00 61.24 H new ATOM 0 HB2 LEU A 7 2.676 -0.716 8.862 1.00 54.31 H new ATOM 0 HB3 LEU A 7 3.185 -1.718 7.517 1.00 54.31 H new ATOM 0 HG LEU A 7 5.096 -0.086 9.189 1.00 42.10 H new ATOM 0 HD11 LEU A 7 5.614 -2.255 10.327 1.00 45.35 H new ATOM 0 HD12 LEU A 7 3.923 -1.765 10.588 1.00 45.35 H new ATOM 0 HD13 LEU A 7 4.308 -3.033 9.401 1.00 45.35 H new ATOM 0 HD21 LEU A 7 6.808 -1.622 8.292 1.00 43.23 H new ATOM 0 HD22 LEU A 7 5.566 -2.413 7.293 1.00 43.23 H new ATOM 0 HD23 LEU A 7 5.991 -0.709 7.001 1.00 43.23 H new ATOM 101 N ASP A 8 2.351 -0.386 5.081 1.00 52.21 N ATOM 102 CA ASP A 8 1.425 -0.956 4.114 1.00 64.31 C ATOM 103 C ASP A 8 1.199 -2.402 4.498 1.00 62.40 C ATOM 104 O ASP A 8 1.888 -2.911 5.355 1.00 40.00 O ATOM 105 CB ASP A 8 2.200 -0.902 2.802 1.00 2.43 C ATOM 106 CG ASP A 8 1.462 -0.677 1.521 1.00 43.30 C ATOM 107 OD1 ASP A 8 0.295 -0.348 1.463 1.00 14.13 O ATOM 0 H ASP A 8 3.317 -0.424 4.756 1.00 52.21 H new ATOM 0 HA ASP A 8 0.464 -0.445 4.058 1.00 64.31 H new ATOM 0 HB2 ASP A 8 2.944 -0.111 2.894 1.00 2.43 H new ATOM 0 HB3 ASP A 8 2.744 -1.841 2.705 1.00 2.43 H new ATOM 112 N SER A 9 0.634 -3.190 3.570 1.00 55.45 N ATOM 113 CA SER A 9 0.735 -4.654 3.619 1.00 50.21 C ATOM 114 C SER A 9 2.165 -5.173 3.425 1.00 71.24 C ATOM 115 O SER A 9 2.564 -6.171 4.013 1.00 51.32 O ATOM 116 CB SER A 9 -0.152 -5.214 2.513 1.00 2.35 C ATOM 117 OG SER A 9 0.046 -4.445 1.335 1.00 13.33 O ATOM 0 H SER A 9 0.102 -2.835 2.776 1.00 55.45 H new ATOM 0 HA SER A 9 0.420 -4.980 4.610 1.00 50.21 H new ATOM 0 HB2 SER A 9 0.092 -6.260 2.327 1.00 2.35 H new ATOM 0 HB3 SER A 9 -1.199 -5.180 2.815 1.00 2.35 H new ATOM 0 HG SER A 9 -0.519 -4.797 0.616 1.00 13.33 H new ATOM 123 N PHE A 10 2.935 -4.463 2.615 1.00 43.11 N ATOM 124 CA PHE A 10 4.367 -4.688 2.444 1.00 50.20 C ATOM 125 C PHE A 10 4.902 -3.329 2.015 1.00 1.14 C ATOM 126 O PHE A 10 4.322 -2.724 1.119 1.00 64.12 O ATOM 127 CB PHE A 10 4.633 -5.728 1.354 1.00 44.50 C ATOM 128 CG PHE A 10 6.092 -5.905 1.040 1.00 13.35 C ATOM 129 CD1 PHE A 10 6.884 -6.778 1.806 1.00 75.30 C ATOM 130 CD2 PHE A 10 6.685 -5.187 -0.014 1.00 3.55 C ATOM 131 CE1 PHE A 10 8.267 -6.928 1.534 1.00 51.32 C ATOM 132 CE2 PHE A 10 8.066 -5.323 -0.300 1.00 75.41 C ATOM 133 CZ PHE A 10 8.860 -6.196 0.479 1.00 65.44 C ATOM 0 H PHE A 10 2.577 -3.697 2.045 1.00 43.11 H new ATOM 0 HA PHE A 10 4.838 -5.067 3.351 1.00 50.20 H new ATOM 0 HB2 PHE A 10 4.218 -6.686 1.667 1.00 44.50 H new ATOM 0 HB3 PHE A 10 4.107 -5.434 0.446 1.00 44.50 H new ATOM 0 HD1 PHE A 10 6.434 -7.341 2.611 1.00 75.30 H new ATOM 0 HD2 PHE A 10 6.080 -4.523 -0.613 1.00 3.55 H new ATOM 0 HE1 PHE A 10 8.866 -7.600 2.131 1.00 51.32 H new ATOM 0 HE2 PHE A 10 8.510 -4.762 -1.109 1.00 75.41 H new ATOM 0 HZ PHE A 10 9.914 -6.303 0.269 1.00 65.44 H new ATOM 143 N GLY A 11 5.941 -2.819 2.661 1.00 63.12 N ATOM 144 CA GLY A 11 6.396 -1.462 2.387 1.00 63.20 C ATOM 145 C GLY A 11 5.690 -0.451 3.275 1.00 63.33 C ATOM 146 O GLY A 11 5.188 -0.815 4.341 1.00 72.04 O ATOM 0 H GLY A 11 6.480 -3.316 3.370 1.00 63.12 H new ATOM 0 HA2 GLY A 11 7.473 -1.399 2.545 1.00 63.20 H new ATOM 0 HA3 GLY A 11 6.213 -1.220 1.340 1.00 63.20 H new ATOM 150 N LEU A 12 5.630 0.805 2.856 1.00 0.43 N ATOM 151 CA LEU A 12 4.974 1.876 3.616 1.00 72.14 C ATOM 152 C LEU A 12 3.846 2.390 2.733 1.00 52.45 C ATOM 153 O LEU A 12 3.977 2.367 1.520 1.00 61.32 O ATOM 154 CB LEU A 12 5.956 3.001 3.941 1.00 2.01 C ATOM 155 CG LEU A 12 7.138 2.722 4.880 1.00 35.33 C ATOM 156 CD1 LEU A 12 8.012 3.971 4.962 1.00 60.34 C ATOM 157 CD2 LEU A 12 6.699 2.319 6.284 1.00 11.12 C ATOM 0 H LEU A 12 6.036 1.118 1.974 1.00 0.43 H new ATOM 0 HA LEU A 12 4.599 1.505 4.570 1.00 72.14 H new ATOM 0 HB2 LEU A 12 6.366 3.360 2.997 1.00 2.01 H new ATOM 0 HB3 LEU A 12 5.382 3.821 4.372 1.00 2.01 H new ATOM 0 HG LEU A 12 7.693 1.881 4.465 1.00 35.33 H new ATOM 0 HD11 LEU A 12 8.855 3.782 5.627 1.00 60.34 H new ATOM 0 HD12 LEU A 12 8.383 4.221 3.968 1.00 60.34 H new ATOM 0 HD13 LEU A 12 7.423 4.802 5.349 1.00 60.34 H new ATOM 0 HD21 LEU A 12 7.578 2.135 6.901 1.00 11.12 H new ATOM 0 HD22 LEU A 12 6.108 3.122 6.725 1.00 11.12 H new ATOM 0 HD23 LEU A 12 6.097 1.412 6.231 1.00 11.12 H new ATOM 169 N ASN A 13 2.708 2.729 3.314 1.00 53.22 N ATOM 170 CA ASN A 13 1.468 2.870 2.547 1.00 0.30 C ATOM 171 C ASN A 13 1.495 3.959 1.467 1.00 33.44 C ATOM 172 O ASN A 13 1.984 5.071 1.665 1.00 74.31 O ATOM 173 CB ASN A 13 0.300 3.061 3.521 1.00 44.33 C ATOM 174 CG ASN A 13 -1.041 3.099 2.836 1.00 22.24 C ATOM 175 OD1 ASN A 13 -1.772 4.057 2.972 1.00 43.21 O ATOM 176 ND2 ASN A 13 -1.384 2.065 2.117 1.00 13.44 N ATOM 0 H ASN A 13 2.610 2.913 4.312 1.00 53.22 H new ATOM 0 HA ASN A 13 1.341 1.948 1.979 1.00 0.30 H new ATOM 0 HB2 ASN A 13 0.306 2.250 4.250 1.00 44.33 H new ATOM 0 HB3 ASN A 13 0.445 3.989 4.075 1.00 44.33 H new ATOM 0 HD21 ASN A 13 -2.290 2.047 1.649 1.00 13.44 H new ATOM 0 HD22 ASN A 13 -0.746 1.275 2.023 1.00 13.44 H new ATOM 183 N PHE A 14 0.984 3.583 0.301 1.00 73.52 N ATOM 184 CA PHE A 14 0.970 4.417 -0.900 1.00 51.31 C ATOM 185 C PHE A 14 0.148 5.697 -0.747 1.00 13.40 C ATOM 186 O PHE A 14 -0.566 5.876 0.237 1.00 53.15 O ATOM 187 CB PHE A 14 0.411 3.591 -2.071 1.00 54.40 C ATOM 188 CG PHE A 14 -1.024 3.161 -1.890 1.00 3.20 C ATOM 189 CD1 PHE A 14 -2.077 3.992 -2.322 1.00 4.42 C ATOM 190 CD2 PHE A 14 -1.336 1.917 -1.307 1.00 0.32 C ATOM 191 CE1 PHE A 14 -3.428 3.605 -2.144 1.00 53.50 C ATOM 192 CE2 PHE A 14 -2.683 1.516 -1.123 1.00 4.35 C ATOM 193 CZ PHE A 14 -3.731 2.367 -1.538 1.00 3.33 C ATOM 0 H PHE A 14 0.557 2.668 0.158 1.00 73.52 H new ATOM 0 HA PHE A 14 1.998 4.729 -1.085 1.00 51.31 H new ATOM 0 HB2 PHE A 14 0.491 4.177 -2.986 1.00 54.40 H new ATOM 0 HB3 PHE A 14 1.031 2.704 -2.205 1.00 54.40 H new ATOM 0 HD1 PHE A 14 -1.851 4.936 -2.795 1.00 4.42 H new ATOM 0 HD2 PHE A 14 -0.538 1.260 -0.996 1.00 0.32 H new ATOM 0 HE1 PHE A 14 -4.225 4.256 -2.472 1.00 53.50 H new ATOM 0 HE2 PHE A 14 -2.907 0.563 -0.667 1.00 4.35 H new ATOM 0 HZ PHE A 14 -4.760 2.072 -1.392 1.00 3.33 H new ATOM 203 N PHE A 15 0.227 6.567 -1.741 1.00 64.14 N ATOM 204 CA PHE A 15 -0.637 7.729 -1.881 1.00 71.53 C ATOM 205 C PHE A 15 -0.867 7.659 -3.380 1.00 63.53 C ATOM 206 O PHE A 15 0.130 7.228 -4.007 1.00 43.14 O ATOM 207 CB PHE A 15 0.075 9.024 -1.483 1.00 35.21 C ATOM 208 CG PHE A 15 -0.791 10.247 -1.599 1.00 62.23 C ATOM 209 CD1 PHE A 15 -1.609 10.642 -0.524 1.00 24.13 C ATOM 210 CD2 PHE A 15 -0.797 11.010 -2.781 1.00 2.44 C ATOM 211 CE1 PHE A 15 -2.418 11.805 -0.616 1.00 34.22 C ATOM 212 CE2 PHE A 15 -1.603 12.173 -2.891 1.00 70.13 C ATOM 213 CZ PHE A 15 -2.414 12.572 -1.803 1.00 32.11 C ATOM 0 H PHE A 15 0.912 6.483 -2.492 1.00 64.14 H new ATOM 0 HA PHE A 15 -1.532 7.728 -1.259 1.00 71.53 H new ATOM 0 HB2 PHE A 15 0.427 8.934 -0.455 1.00 35.21 H new ATOM 0 HB3 PHE A 15 0.956 9.152 -2.111 1.00 35.21 H new ATOM 0 HD1 PHE A 15 -1.621 10.054 0.381 1.00 24.13 H new ATOM 0 HD2 PHE A 15 -0.181 10.707 -3.615 1.00 2.44 H new ATOM 0 HE1 PHE A 15 -3.035 12.103 0.219 1.00 34.22 H new ATOM 0 HE2 PHE A 15 -1.597 12.752 -3.803 1.00 70.13 H new ATOM 0 HZ PHE A 15 -3.027 13.458 -1.879 1.00 32.11 H new