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= -0.102 (180deg=-0.102) USER MOD Single : A 4 SER OG : rot 180:sc= 0.177 USER MOD Single : A 5 LYS NZ :NH3+ 175:sc= 0.852 (180deg=0.848) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 13 ASN : amide:sc= 0.369 K(o=0.37,f=-5.5!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.936 -0.284 1.229 1.00 41.00 N ATOM 2 CA GLY A 1 1.644 -0.018 -0.174 1.00 32.12 C ATOM 3 C GLY A 1 3.039 0.441 -0.549 1.00 42.41 C ATOM 4 O GLY A 1 3.955 -0.090 0.076 1.00 53.32 O ATOM 0 H2 GLY A 1 1.076 -0.626 1.704 1.00 41.00 H new ATOM 0 HA2 GLY A 1 1.317 -0.901 -0.723 1.00 32.12 H new ATOM 0 HA3 GLY A 1 0.883 0.748 -0.320 1.00 32.12 H new ATOM 8 N PHE A 2 3.235 1.449 -1.385 1.00 13.25 N ATOM 9 CA PHE A 2 4.568 2.040 -1.505 1.00 0.42 C ATOM 10 C PHE A 2 4.553 3.568 -1.528 1.00 4.13 C ATOM 11 O PHE A 2 4.257 4.183 -2.546 1.00 5.04 O ATOM 12 CB PHE A 2 5.311 1.469 -2.712 1.00 32.42 C ATOM 13 CG PHE A 2 6.800 1.639 -2.616 1.00 41.02 C ATOM 14 CD1 PHE A 2 7.563 0.741 -1.846 1.00 33.52 C ATOM 15 CD2 PHE A 2 7.445 2.707 -3.263 1.00 31.22 C ATOM 16 CE1 PHE A 2 8.964 0.894 -1.727 1.00 33.01 C ATOM 17 CE2 PHE A 2 8.849 2.881 -3.148 1.00 1.35 C ATOM 18 CZ PHE A 2 9.610 1.971 -2.378 1.00 11.23 C ATOM 0 H PHE A 2 2.516 1.868 -1.975 1.00 13.25 H new ATOM 0 HA PHE A 2 5.111 1.762 -0.602 1.00 0.42 H new ATOM 0 HB2 PHE A 2 5.077 0.409 -2.808 1.00 32.42 H new ATOM 0 HB3 PHE A 2 4.952 1.958 -3.618 1.00 32.42 H new ATOM 0 HD1 PHE A 2 7.072 -0.076 -1.339 1.00 33.52 H new ATOM 0 HD2 PHE A 2 6.867 3.402 -3.854 1.00 31.22 H new ATOM 0 HE1 PHE A 2 9.538 0.191 -1.141 1.00 33.01 H new ATOM 0 HE2 PHE A 2 9.335 3.706 -3.647 1.00 1.35 H new ATOM 0 HZ PHE A 2 10.679 2.098 -2.287 1.00 11.23 H new ATOM 28 N GLY A 3 4.841 4.181 -0.390 1.00 65.40 N ATOM 29 CA GLY A 3 4.948 5.628 -0.299 1.00 21.32 C ATOM 30 C GLY A 3 5.243 6.015 1.139 1.00 12.54 C ATOM 31 O GLY A 3 5.326 5.147 1.997 1.00 10.03 O ATOM 0 H GLY A 3 5.006 3.693 0.490 1.00 65.40 H new ATOM 0 HA2 GLY A 3 5.740 5.988 -0.955 1.00 21.32 H new ATOM 0 HA3 GLY A 3 4.021 6.095 -0.632 1.00 21.32 H new ATOM 35 N SER A 4 5.418 7.294 1.429 1.00 42.52 N ATOM 36 CA SER A 4 5.701 7.744 2.790 1.00 60.14 C ATOM 37 C SER A 4 4.422 7.860 3.621 1.00 73.54 C ATOM 38 O SER A 4 3.617 8.766 3.392 1.00 1.12 O ATOM 39 CB SER A 4 6.378 9.108 2.690 1.00 14.32 C ATOM 40 OG SER A 4 6.114 9.654 1.404 1.00 75.35 O ATOM 0 H SER A 4 5.370 8.045 0.740 1.00 42.52 H new ATOM 0 HA SER A 4 6.344 7.018 3.288 1.00 60.14 H new ATOM 0 HB2 SER A 4 6.003 9.774 3.467 1.00 14.32 H new ATOM 0 HB3 SER A 4 7.452 9.009 2.845 1.00 14.32 H new ATOM 0 HG SER A 4 6.542 10.532 1.327 1.00 75.35 H new ATOM 46 N LYS A 5 4.216 6.932 4.550 1.00 32.54 N ATOM 47 CA LYS A 5 3.048 6.880 5.446 1.00 62.30 C ATOM 48 C LYS A 5 3.426 5.778 6.435 1.00 61.33 C ATOM 49 O LYS A 5 4.494 5.203 6.248 1.00 42.30 O ATOM 50 CB LYS A 5 1.803 6.505 4.634 1.00 2.04 C ATOM 51 CG LYS A 5 0.740 7.606 4.615 1.00 60.14 C ATOM 52 CD LYS A 5 -0.261 7.426 3.487 1.00 61.45 C ATOM 53 CE LYS A 5 0.061 8.317 2.295 1.00 42.32 C ATOM 54 NZ LYS A 5 1.377 8.013 1.629 1.00 31.24 N ATOM 0 H LYS A 5 4.873 6.168 4.711 1.00 32.54 H new ATOM 0 HA LYS A 5 2.817 7.822 5.943 1.00 62.30 H new ATOM 0 HB2 LYS A 5 2.100 6.278 3.610 1.00 2.04 H new ATOM 0 HB3 LYS A 5 1.367 5.596 5.048 1.00 2.04 H new ATOM 0 HG2 LYS A 5 0.211 7.613 5.568 1.00 60.14 H new ATOM 0 HG3 LYS A 5 1.227 8.576 4.513 1.00 60.14 H new ATOM 0 HD2 LYS A 5 -0.267 6.383 3.170 1.00 61.45 H new ATOM 0 HD3 LYS A 5 -1.263 7.654 3.851 1.00 61.45 H new ATOM 0 HE2 LYS A 5 -0.736 8.220 1.558 1.00 42.32 H new ATOM 0 HE3 LYS A 5 0.066 9.356 2.624 1.00 42.32 H new ATOM 0 HZ1 LYS A 5 1.481 8.604 0.780 1.00 31.24 H new ATOM 0 HZ2 LYS A 5 2.155 8.215 2.289 1.00 31.24 H new ATOM 0 HZ3 LYS A 5 1.405 7.009 1.358 1.00 31.24 H new ATOM 68 N PRO A 6 2.600 5.460 7.456 1.00 15.21 N ATOM 69 CA PRO A 6 2.959 4.273 8.247 1.00 33.22 C ATOM 70 C PRO A 6 2.811 2.958 7.466 1.00 1.44 C ATOM 71 O PRO A 6 2.552 2.956 6.262 1.00 11.12 O ATOM 72 CB PRO A 6 1.985 4.355 9.430 1.00 50.20 C ATOM 73 CG PRO A 6 0.788 4.966 8.852 1.00 20.03 C ATOM 74 CD PRO A 6 1.341 6.045 7.966 1.00 33.22 C ATOM 0 HA PRO A 6 4.008 4.268 8.543 1.00 33.22 H new ATOM 0 HB2 PRO A 6 1.772 3.369 9.842 1.00 50.20 H new ATOM 0 HB3 PRO A 6 2.391 4.959 10.242 1.00 50.20 H new ATOM 0 HG2 PRO A 6 0.201 4.243 8.286 1.00 20.03 H new ATOM 0 HG3 PRO A 6 0.134 5.375 9.622 1.00 20.03 H new ATOM 0 HD2 PRO A 6 0.655 6.290 7.155 1.00 33.22 H new ATOM 0 HD3 PRO A 6 1.522 6.966 8.520 1.00 33.22 H new ATOM 82 N LEU A 7 2.987 1.851 8.177 1.00 71.33 N ATOM 83 CA LEU A 7 3.024 0.499 7.614 1.00 73.23 C ATOM 84 C LEU A 7 1.882 0.063 6.693 1.00 4.04 C ATOM 85 O LEU A 7 0.743 0.530 6.750 1.00 3.50 O ATOM 86 CB LEU A 7 3.132 -0.517 8.760 1.00 44.22 C ATOM 87 CG LEU A 7 4.394 -0.485 9.638 1.00 44.14 C ATOM 88 CD1 LEU A 7 4.204 -1.402 10.843 1.00 34.42 C ATOM 89 CD2 LEU A 7 5.644 -0.912 8.870 1.00 12.21 C ATOM 0 H LEU A 7 3.112 1.865 9.189 1.00 71.33 H new ATOM 0 HA LEU A 7 3.894 0.528 6.958 1.00 73.23 H new ATOM 0 HB2 LEU A 7 2.269 -0.379 9.411 1.00 44.22 H new ATOM 0 HB3 LEU A 7 3.050 -1.515 8.330 1.00 44.22 H new ATOM 0 HG LEU A 7 4.539 0.545 9.963 1.00 44.14 H new ATOM 0 HD11 LEU A 7 5.100 -1.378 11.464 1.00 34.42 H new ATOM 0 HD12 LEU A 7 3.348 -1.063 11.427 1.00 34.42 H new ATOM 0 HD13 LEU A 7 4.028 -2.422 10.500 1.00 34.42 H new ATOM 0 HD21 LEU A 7 6.509 -0.873 9.532 1.00 12.21 H new ATOM 0 HD22 LEU A 7 5.515 -1.930 8.501 1.00 12.21 H new ATOM 0 HD23 LEU A 7 5.801 -0.238 8.028 1.00 12.21 H new ATOM 101 N ASP A 8 2.252 -0.877 5.819 1.00 52.03 N ATOM 102 CA ASP A 8 1.483 -1.370 4.683 1.00 64.02 C ATOM 103 C ASP A 8 1.951 -2.762 4.341 1.00 10.11 C ATOM 104 O ASP A 8 3.067 -3.131 4.638 1.00 42.23 O ATOM 105 CB ASP A 8 1.869 -0.456 3.534 1.00 60.54 C ATOM 106 CG ASP A 8 1.147 -0.658 2.238 1.00 2.31 C ATOM 107 OD1 ASP A 8 0.033 -1.121 2.131 1.00 42.32 O ATOM 0 H ASP A 8 3.157 -1.342 5.895 1.00 52.03 H new ATOM 0 HA ASP A 8 0.412 -1.387 4.883 1.00 64.02 H new ATOM 0 HB2 ASP A 8 1.713 0.575 3.853 1.00 60.54 H new ATOM 0 HB3 ASP A 8 2.937 -0.574 3.350 1.00 60.54 H new ATOM 112 N SER A 9 1.194 -3.481 3.507 1.00 12.13 N ATOM 113 CA SER A 9 1.549 -4.817 3.027 1.00 21.14 C ATOM 114 C SER A 9 2.828 -4.894 2.193 1.00 53.04 C ATOM 115 O SER A 9 3.445 -5.945 2.110 1.00 64.12 O ATOM 116 CB SER A 9 0.389 -5.334 2.181 1.00 42.11 C ATOM 117 OG SER A 9 -0.825 -5.148 2.890 1.00 4.21 O ATOM 0 H SER A 9 0.303 -3.144 3.141 1.00 12.13 H new ATOM 0 HA SER A 9 1.740 -5.420 3.915 1.00 21.14 H new ATOM 0 HB2 SER A 9 0.353 -4.804 1.229 1.00 42.11 H new ATOM 0 HB3 SER A 9 0.532 -6.390 1.952 1.00 42.11 H new ATOM 0 HG SER A 9 -1.573 -5.477 2.349 1.00 4.21 H new ATOM 123 N PHE A 10 3.230 -3.779 1.596 1.00 3.44 N ATOM 124 CA PHE A 10 4.452 -3.707 0.789 1.00 64.34 C ATOM 125 C PHE A 10 5.420 -2.679 1.401 1.00 23.25 C ATOM 126 O PHE A 10 6.231 -2.044 0.737 1.00 70.13 O ATOM 127 CB PHE A 10 4.066 -3.436 -0.672 1.00 50.30 C ATOM 128 CG PHE A 10 5.178 -3.678 -1.660 1.00 50.31 C ATOM 129 CD1 PHE A 10 5.544 -4.989 -2.016 1.00 14.53 C ATOM 130 CD2 PHE A 10 5.855 -2.596 -2.248 1.00 62.10 C ATOM 131 CE1 PHE A 10 6.591 -5.223 -2.946 1.00 15.40 C ATOM 132 CE2 PHE A 10 6.903 -2.808 -3.176 1.00 11.53 C ATOM 133 CZ PHE A 10 7.273 -4.127 -3.527 1.00 65.02 C ATOM 0 H PHE A 10 2.722 -2.897 1.655 1.00 3.44 H new ATOM 0 HA PHE A 10 4.994 -4.653 0.793 1.00 64.34 H new ATOM 0 HB2 PHE A 10 3.218 -4.068 -0.935 1.00 50.30 H new ATOM 0 HB3 PHE A 10 3.734 -2.402 -0.762 1.00 50.30 H new ATOM 0 HD1 PHE A 10 5.023 -5.827 -1.577 1.00 14.53 H new ATOM 0 HD2 PHE A 10 5.571 -1.587 -1.988 1.00 62.10 H new ATOM 0 HE1 PHE A 10 6.866 -6.234 -3.209 1.00 15.40 H new ATOM 0 HE2 PHE A 10 7.418 -1.966 -3.614 1.00 11.53 H new ATOM 0 HZ PHE A 10 8.071 -4.297 -4.234 1.00 65.02 H new ATOM 143 N GLY A 11 5.329 -2.533 2.717 1.00 31.51 N ATOM 144 CA GLY A 11 6.234 -1.667 3.459 1.00 52.44 C ATOM 145 C GLY A 11 5.582 -0.457 4.094 1.00 12.02 C ATOM 146 O GLY A 11 5.137 -0.549 5.234 1.00 14.10 O ATOM 0 H GLY A 11 4.634 -3.006 3.294 1.00 31.51 H new ATOM 0 HA2 GLY A 11 6.716 -2.254 4.241 1.00 52.44 H new ATOM 0 HA3 GLY A 11 7.021 -1.326 2.786 1.00 52.44 H new ATOM 150 N LEU A 12 5.506 0.662 3.386 1.00 54.21 N ATOM 151 CA LEU A 12 4.958 1.913 3.930 1.00 72.35 C ATOM 152 C LEU A 12 3.955 2.464 2.925 1.00 51.23 C ATOM 153 O LEU A 12 4.115 2.244 1.736 1.00 72.33 O ATOM 154 CB LEU A 12 6.086 2.922 4.163 1.00 44.12 C ATOM 155 CG LEU A 12 7.170 2.603 5.204 1.00 71.24 C ATOM 156 CD1 LEU A 12 8.227 3.707 5.180 1.00 62.20 C ATOM 157 CD2 LEU A 12 6.624 2.458 6.625 1.00 63.31 C ATOM 0 H LEU A 12 5.820 0.736 2.418 1.00 54.21 H new ATOM 0 HA LEU A 12 4.467 1.728 4.886 1.00 72.35 H new ATOM 0 HB2 LEU A 12 6.585 3.083 3.208 1.00 44.12 H new ATOM 0 HB3 LEU A 12 5.627 3.869 4.446 1.00 44.12 H new ATOM 0 HG LEU A 12 7.599 1.639 4.931 1.00 71.24 H new ATOM 0 HD11 LEU A 12 9.000 3.487 5.917 1.00 62.20 H new ATOM 0 HD12 LEU A 12 8.676 3.760 4.188 1.00 62.20 H new ATOM 0 HD13 LEU A 12 7.760 4.663 5.418 1.00 62.20 H new ATOM 0 HD21 LEU A 12 7.443 2.233 7.308 1.00 63.31 H new ATOM 0 HD22 LEU A 12 6.144 3.389 6.927 1.00 63.31 H new ATOM 0 HD23 LEU A 12 5.895 1.648 6.654 1.00 63.31 H new ATOM 169 N ASN A 13 2.852 3.037 3.382 1.00 74.31 N ATOM 170 CA ASN A 13 1.674 3.146 2.517 1.00 42.12 C ATOM 171 C ASN A 13 1.640 4.181 1.384 1.00 63.20 C ATOM 172 O ASN A 13 2.237 5.253 1.442 1.00 24.53 O ATOM 173 CB ASN A 13 0.412 3.240 3.378 1.00 33.15 C ATOM 174 CG ASN A 13 -0.637 2.252 2.949 1.00 72.22 C ATOM 175 OD1 ASN A 13 -0.915 2.110 1.771 1.00 42.43 O ATOM 176 ND2 ASN A 13 -1.184 1.526 3.885 1.00 40.22 N ATOM 0 H ASN A 13 2.742 3.425 4.319 1.00 74.31 H new ATOM 0 HA ASN A 13 1.734 2.224 1.939 1.00 42.12 H new ATOM 0 HB2 ASN A 13 0.671 3.063 4.422 1.00 33.15 H new ATOM 0 HB3 ASN A 13 0.006 4.250 3.317 1.00 33.15 H new ATOM 0 HD21 ASN A 13 -1.869 0.811 3.641 1.00 40.22 H new ATOM 0 HD22 ASN A 13 -0.926 1.673 4.861 1.00 40.22 H new ATOM 183 N PHE A 14 0.894 3.830 0.350 1.00 73.22 N ATOM 184 CA PHE A 14 0.840 4.543 -0.927 1.00 52.14 C ATOM 185 C PHE A 14 0.075 5.873 -0.833 1.00 4.15 C ATOM 186 O PHE A 14 -0.732 6.054 0.084 1.00 62.32 O ATOM 187 CB PHE A 14 0.140 3.587 -1.905 1.00 53.04 C ATOM 188 CG PHE A 14 0.093 4.075 -3.326 1.00 31.02 C ATOM 189 CD1 PHE A 14 1.232 3.994 -4.148 1.00 23.52 C ATOM 190 CD2 PHE A 14 -1.093 4.622 -3.850 1.00 62.01 C ATOM 191 CE1 PHE A 14 1.198 4.473 -5.480 1.00 52.14 C ATOM 192 CE2 PHE A 14 -1.141 5.105 -5.179 1.00 42.35 C ATOM 193 CZ PHE A 14 0.007 5.034 -5.995 1.00 20.15 C ATOM 0 H PHE A 14 0.285 3.012 0.372 1.00 73.22 H new ATOM 0 HA PHE A 14 1.845 4.811 -1.253 1.00 52.14 H new ATOM 0 HB2 PHE A 14 0.651 2.625 -1.881 1.00 53.04 H new ATOM 0 HB3 PHE A 14 -0.879 3.415 -1.559 1.00 53.04 H new ATOM 0 HD1 PHE A 14 2.142 3.562 -3.759 1.00 23.52 H new ATOM 0 HD2 PHE A 14 -1.976 4.674 -3.231 1.00 62.01 H new ATOM 0 HE1 PHE A 14 2.079 4.410 -6.101 1.00 52.14 H new ATOM 0 HE2 PHE A 14 -2.056 5.528 -5.568 1.00 42.35 H new ATOM 0 HZ PHE A 14 -0.024 5.406 -7.008 1.00 20.15 H new ATOM 203 N PHE A 15 0.308 6.776 -1.774 1.00 43.04 N ATOM 204 CA PHE A 15 -0.567 7.907 -2.081 1.00 5.14 C ATOM 205 C PHE A 15 -0.303 8.023 -3.571 1.00 12.11 C ATOM 206 O PHE A 15 0.866 7.694 -3.882 1.00 14.40 O ATOM 207 CB PHE A 15 -0.159 9.205 -1.387 1.00 12.42 C ATOM 208 CG PHE A 15 -1.168 10.313 -1.536 1.00 2.04 C ATOM 209 CD1 PHE A 15 -2.198 10.459 -0.589 1.00 12.55 C ATOM 210 CD2 PHE A 15 -1.099 11.210 -2.616 1.00 2.33 C ATOM 211 CE1 PHE A 15 -3.145 11.509 -0.701 1.00 61.53 C ATOM 212 CE2 PHE A 15 -2.040 12.264 -2.746 1.00 2.01 C ATOM 213 CZ PHE A 15 -3.065 12.416 -1.783 1.00 12.30 C ATOM 0 H PHE A 15 1.138 6.744 -2.367 1.00 43.04 H new ATOM 0 HA PHE A 15 -1.599 7.755 -1.766 1.00 5.14 H new ATOM 0 HB2 PHE A 15 -0.004 9.007 -0.326 1.00 12.42 H new ATOM 0 HB3 PHE A 15 0.796 9.539 -1.792 1.00 12.42 H new ATOM 0 HD1 PHE A 15 -2.269 9.763 0.234 1.00 12.55 H new ATOM 0 HD2 PHE A 15 -0.320 11.096 -3.356 1.00 2.33 H new ATOM 0 HE1 PHE A 15 -3.925 11.616 0.038 1.00 61.53 H new ATOM 0 HE2 PHE A 15 -1.974 12.949 -3.578 1.00 2.01 H new ATOM 0 HZ PHE A 15 -3.781 13.219 -1.873 1.00 12.30 H new