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+ 179:sc= 1.6 (180deg=0.826) USER MOD Set 1.2: A 13 ASN : amide:sc= 0.657 K(o=2.3,f=-4.2) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.0361 (180deg=-0.0361) USER MOD Single : A 4 SER OG : rot 180:sc= 0.0197 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 2.756 -0.881 0.395 1.00 24.14 N ATOM 2 CA GLY A 1 2.897 -0.298 -0.933 1.00 42.23 C ATOM 3 C GLY A 1 4.252 0.388 -0.958 1.00 21.42 C ATOM 4 O GLY A 1 5.162 -0.019 -0.228 1.00 11.50 O ATOM 0 H2 GLY A 1 1.839 -1.366 0.466 1.00 24.14 H new ATOM 0 HA2 GLY A 1 2.837 -1.067 -1.703 1.00 42.23 H new ATOM 0 HA3 GLY A 1 2.097 0.415 -1.131 1.00 42.23 H new ATOM 8 N PHE A 2 4.369 1.478 -1.703 1.00 22.43 N ATOM 9 CA PHE A 2 5.474 2.414 -1.532 1.00 73.31 C ATOM 10 C PHE A 2 4.766 3.750 -1.370 1.00 61.51 C ATOM 11 O PHE A 2 3.793 3.998 -2.076 1.00 33.31 O ATOM 12 CB PHE A 2 6.411 2.419 -2.739 1.00 24.11 C ATOM 13 CG PHE A 2 7.527 3.418 -2.615 1.00 74.40 C ATOM 14 CD1 PHE A 2 8.693 3.093 -1.901 1.00 0.31 C ATOM 15 CD2 PHE A 2 7.403 4.700 -3.182 1.00 54.40 C ATOM 16 CE1 PHE A 2 9.731 4.044 -1.735 1.00 72.11 C ATOM 17 CE2 PHE A 2 8.431 5.663 -3.027 1.00 4.34 C ATOM 18 CZ PHE A 2 9.596 5.336 -2.295 1.00 32.11 C ATOM 0 H PHE A 2 3.709 1.738 -2.436 1.00 22.43 H new ATOM 0 HA PHE A 2 6.117 2.161 -0.689 1.00 73.31 H new ATOM 0 HB2 PHE A 2 6.835 1.423 -2.866 1.00 24.11 H new ATOM 0 HB3 PHE A 2 5.835 2.637 -3.638 1.00 24.11 H new ATOM 0 HD1 PHE A 2 8.800 2.107 -1.474 1.00 0.31 H new ATOM 0 HD2 PHE A 2 6.514 4.953 -3.742 1.00 54.40 H new ATOM 0 HE1 PHE A 2 10.622 3.783 -1.183 1.00 72.11 H new ATOM 0 HE2 PHE A 2 8.325 6.644 -3.467 1.00 4.34 H new ATOM 0 HZ PHE A 2 10.378 6.069 -2.164 1.00 32.11 H new ATOM 28 N GLY A 3 5.200 4.584 -0.438 1.00 42.41 N ATOM 29 CA GLY A 3 4.504 5.821 -0.146 1.00 12.14 C ATOM 30 C GLY A 3 5.207 6.481 1.014 1.00 51.51 C ATOM 31 O GLY A 3 6.286 6.036 1.384 1.00 65.43 O ATOM 0 H GLY A 3 6.033 4.424 0.129 1.00 42.41 H new ATOM 0 HA2 GLY A 3 4.507 6.476 -1.017 1.00 12.14 H new ATOM 0 HA3 GLY A 3 3.461 5.624 0.101 1.00 12.14 H new ATOM 35 N SER A 4 4.617 7.517 1.589 1.00 44.34 N ATOM 36 CA SER A 4 5.231 8.260 2.689 1.00 20.35 C ATOM 37 C SER A 4 4.765 7.858 4.088 1.00 72.31 C ATOM 38 O SER A 4 5.292 8.346 5.085 1.00 2.21 O ATOM 39 CB SER A 4 4.882 9.731 2.481 1.00 71.41 C ATOM 40 OG SER A 4 3.470 9.864 2.380 1.00 65.25 O ATOM 0 H SER A 4 3.701 7.869 1.311 1.00 44.34 H new ATOM 0 HA SER A 4 6.299 8.044 2.659 1.00 20.35 H new ATOM 0 HB2 SER A 4 5.257 10.328 3.312 1.00 71.41 H new ATOM 0 HB3 SER A 4 5.361 10.107 1.577 1.00 71.41 H new ATOM 0 HG SER A 4 3.239 10.807 2.248 1.00 65.25 H new ATOM 46 N LYS A 5 3.750 7.008 4.180 1.00 13.11 N ATOM 47 CA LYS A 5 3.137 6.679 5.473 1.00 42.20 C ATOM 48 C LYS A 5 3.601 5.313 5.970 1.00 73.41 C ATOM 49 O LYS A 5 3.999 4.482 5.164 1.00 62.51 O ATOM 50 CB LYS A 5 1.614 6.701 5.317 1.00 21.15 C ATOM 51 CG LYS A 5 1.060 8.098 5.035 1.00 10.22 C ATOM 52 CD LYS A 5 -0.469 8.133 4.990 1.00 11.54 C ATOM 53 CE LYS A 5 -1.032 8.049 3.570 1.00 65.50 C ATOM 54 NZ LYS A 5 -0.800 6.738 2.891 1.00 24.15 N ATOM 0 H LYS A 5 3.331 6.532 3.381 1.00 13.11 H new ATOM 0 HA LYS A 5 3.444 7.418 6.212 1.00 42.20 H new ATOM 0 HB2 LYS A 5 1.328 6.033 4.505 1.00 21.15 H new ATOM 0 HB3 LYS A 5 1.156 6.312 6.226 1.00 21.15 H new ATOM 0 HG2 LYS A 5 1.412 8.785 5.804 1.00 10.22 H new ATOM 0 HG3 LYS A 5 1.455 8.455 4.084 1.00 10.22 H new ATOM 0 HD2 LYS A 5 -0.862 7.305 5.580 1.00 11.54 H new ATOM 0 HD3 LYS A 5 -0.819 9.053 5.459 1.00 11.54 H new ATOM 0 HE2 LYS A 5 -2.104 8.241 3.605 1.00 65.50 H new ATOM 0 HE3 LYS A 5 -0.586 8.840 2.968 1.00 65.50 H new ATOM 0 HZ1 LYS A 5 -1.226 6.758 1.942 1.00 24.15 H new ATOM 0 HZ2 LYS A 5 0.222 6.566 2.808 1.00 24.15 H new ATOM 0 HZ3 LYS A 5 -1.235 5.976 3.450 1.00 24.15 H new ATOM 68 N PRO A 6 3.540 5.041 7.286 1.00 4.52 N ATOM 69 CA PRO A 6 3.919 3.679 7.692 1.00 34.31 C ATOM 70 C PRO A 6 2.878 2.640 7.268 1.00 40.25 C ATOM 71 O PRO A 6 1.829 2.998 6.745 1.00 31.23 O ATOM 72 CB PRO A 6 3.995 3.800 9.218 1.00 3.33 C ATOM 73 CG PRO A 6 2.964 4.811 9.540 1.00 50.23 C ATOM 74 CD PRO A 6 3.131 5.845 8.456 1.00 3.14 C ATOM 0 HA PRO A 6 4.846 3.339 7.230 1.00 34.31 H new ATOM 0 HB2 PRO A 6 3.788 2.848 9.706 1.00 3.33 H new ATOM 0 HB3 PRO A 6 4.985 4.118 9.546 1.00 3.33 H new ATOM 0 HG2 PRO A 6 1.963 4.380 9.532 1.00 50.23 H new ATOM 0 HG3 PRO A 6 3.118 5.240 10.530 1.00 50.23 H new ATOM 0 HD2 PRO A 6 2.204 6.386 8.269 1.00 3.14 H new ATOM 0 HD3 PRO A 6 3.885 6.587 8.719 1.00 3.14 H new ATOM 82 N LEU A 7 3.179 1.373 7.533 1.00 74.23 N ATOM 83 CA LEU A 7 2.275 0.225 7.343 1.00 0.22 C ATOM 84 C LEU A 7 1.394 0.179 6.086 1.00 52.43 C ATOM 85 O LEU A 7 0.174 0.320 6.077 1.00 1.53 O ATOM 86 CB LEU A 7 1.487 -0.070 8.637 1.00 13.13 C ATOM 87 CG LEU A 7 0.786 0.998 9.505 1.00 1.10 C ATOM 88 CD1 LEU A 7 -0.468 1.623 8.907 1.00 41.42 C ATOM 89 CD2 LEU A 7 0.411 0.361 10.847 1.00 63.43 C ATOM 0 H LEU A 7 4.090 1.099 7.900 1.00 74.23 H new ATOM 0 HA LEU A 7 2.964 -0.591 7.125 1.00 0.22 H new ATOM 0 HB2 LEU A 7 0.714 -0.787 8.361 1.00 13.13 H new ATOM 0 HB3 LEU A 7 2.181 -0.588 9.300 1.00 13.13 H new ATOM 0 HG LEU A 7 1.504 1.813 9.597 1.00 1.10 H new ATOM 0 HD11 LEU A 7 -0.875 2.357 9.602 1.00 41.42 H new ATOM 0 HD12 LEU A 7 -0.217 2.113 7.966 1.00 41.42 H new ATOM 0 HD13 LEU A 7 -1.210 0.846 8.724 1.00 41.42 H new ATOM 0 HD21 LEU A 7 -0.086 1.101 11.475 1.00 63.43 H new ATOM 0 HD22 LEU A 7 -0.261 -0.480 10.675 1.00 63.43 H new ATOM 0 HD23 LEU A 7 1.313 0.008 11.347 1.00 63.43 H new ATOM 101 N ASP A 8 2.049 -0.116 4.965 1.00 31.13 N ATOM 102 CA ASP A 8 1.360 -0.789 3.863 1.00 71.12 C ATOM 103 C ASP A 8 1.068 -2.214 4.281 1.00 50.31 C ATOM 104 O ASP A 8 1.663 -2.691 5.222 1.00 40.20 O ATOM 105 CB ASP A 8 2.338 -0.810 2.702 1.00 75.25 C ATOM 106 CG ASP A 8 1.804 -0.633 1.316 1.00 20.10 C ATOM 107 OD1 ASP A 8 0.686 -0.219 1.085 1.00 32.33 O ATOM 0 H ASP A 8 3.033 0.094 4.796 1.00 31.13 H new ATOM 0 HA ASP A 8 0.429 -0.289 3.596 1.00 71.12 H new ATOM 0 HB2 ASP A 8 3.076 -0.027 2.876 1.00 75.25 H new ATOM 0 HB3 ASP A 8 2.870 -1.761 2.734 1.00 75.25 H new ATOM 112 N SER A 9 0.542 -3.029 3.347 1.00 35.11 N ATOM 113 CA SER A 9 0.569 -4.494 3.488 1.00 74.04 C ATOM 114 C SER A 9 1.987 -5.064 3.589 1.00 44.14 C ATOM 115 O SER A 9 2.236 -6.006 4.331 1.00 33.52 O ATOM 116 CB SER A 9 -0.132 -5.157 2.302 1.00 75.04 C ATOM 117 OG SER A 9 -0.242 -6.555 2.498 1.00 42.32 O ATOM 0 H SER A 9 0.096 -2.698 2.492 1.00 35.11 H new ATOM 0 HA SER A 9 0.049 -4.713 4.421 1.00 74.04 H new ATOM 0 HB2 SER A 9 -1.124 -4.725 2.173 1.00 75.04 H new ATOM 0 HB3 SER A 9 0.425 -4.957 1.387 1.00 75.04 H new ATOM 0 HG SER A 9 -0.695 -6.959 1.728 1.00 42.32 H new ATOM 123 N PHE A 10 2.914 -4.462 2.859 1.00 65.55 N ATOM 124 CA PHE A 10 4.346 -4.692 3.016 1.00 53.43 C ATOM 125 C PHE A 10 4.949 -3.407 2.470 1.00 2.54 C ATOM 126 O PHE A 10 4.496 -2.947 1.425 1.00 4.45 O ATOM 127 CB PHE A 10 4.821 -5.894 2.194 1.00 4.32 C ATOM 128 CG PHE A 10 6.308 -6.103 2.251 1.00 73.42 C ATOM 129 CD1 PHE A 10 6.884 -6.815 3.318 1.00 74.22 C ATOM 130 CD2 PHE A 10 7.141 -5.575 1.248 1.00 23.14 C ATOM 131 CE1 PHE A 10 8.290 -6.990 3.396 1.00 55.14 C ATOM 132 CE2 PHE A 10 8.547 -5.738 1.312 1.00 64.31 C ATOM 133 CZ PHE A 10 9.124 -6.450 2.389 1.00 51.40 C ATOM 0 H PHE A 10 2.690 -3.788 2.127 1.00 65.55 H new ATOM 0 HA PHE A 10 4.628 -4.915 4.045 1.00 53.43 H new ATOM 0 HB2 PHE A 10 4.321 -6.793 2.555 1.00 4.32 H new ATOM 0 HB3 PHE A 10 4.520 -5.757 1.155 1.00 4.32 H new ATOM 0 HD1 PHE A 10 6.250 -7.233 4.086 1.00 74.22 H new ATOM 0 HD2 PHE A 10 6.703 -5.039 0.419 1.00 23.14 H new ATOM 0 HE1 PHE A 10 8.723 -7.534 4.222 1.00 55.14 H new ATOM 0 HE2 PHE A 10 9.176 -5.320 0.540 1.00 64.31 H new ATOM 0 HZ PHE A 10 10.195 -6.581 2.442 1.00 51.40 H new ATOM 143 N GLY A 11 5.896 -2.794 3.165 1.00 42.14 N ATOM 144 CA GLY A 11 6.414 -1.501 2.735 1.00 42.13 C ATOM 145 C GLY A 11 5.695 -0.319 3.364 1.00 12.14 C ATOM 146 O GLY A 11 5.151 -0.426 4.468 1.00 63.40 O ATOM 0 H GLY A 11 6.317 -3.163 4.017 1.00 42.14 H new ATOM 0 HA2 GLY A 11 7.474 -1.444 2.981 1.00 42.13 H new ATOM 0 HA3 GLY A 11 6.334 -1.429 1.650 1.00 42.13 H new ATOM 150 N LEU A 12 5.699 0.815 2.678 1.00 71.30 N ATOM 151 CA LEU A 12 5.149 2.072 3.196 1.00 34.44 C ATOM 152 C LEU A 12 3.846 2.416 2.479 1.00 21.20 C ATOM 153 O LEU A 12 3.735 2.228 1.281 1.00 14.52 O ATOM 154 CB LEU A 12 6.169 3.194 2.989 1.00 71.24 C ATOM 155 CG LEU A 12 7.494 3.099 3.764 1.00 34.04 C ATOM 156 CD1 LEU A 12 8.419 4.234 3.341 1.00 43.51 C ATOM 157 CD2 LEU A 12 7.292 3.147 5.281 1.00 52.22 C ATOM 0 H LEU A 12 6.086 0.895 1.738 1.00 71.30 H new ATOM 0 HA LEU A 12 4.940 1.959 4.260 1.00 34.44 H new ATOM 0 HB2 LEU A 12 6.404 3.244 1.926 1.00 71.24 H new ATOM 0 HB3 LEU A 12 5.691 4.137 3.254 1.00 71.24 H new ATOM 0 HG LEU A 12 7.939 2.134 3.523 1.00 34.04 H new ATOM 0 HD11 LEU A 12 9.357 4.164 3.892 1.00 43.51 H new ATOM 0 HD12 LEU A 12 8.620 4.161 2.272 1.00 43.51 H new ATOM 0 HD13 LEU A 12 7.943 5.191 3.556 1.00 43.51 H new ATOM 0 HD21 LEU A 12 8.259 3.076 5.779 1.00 52.22 H new ATOM 0 HD22 LEU A 12 6.811 4.086 5.554 1.00 52.22 H new ATOM 0 HD23 LEU A 12 6.662 2.313 5.591 1.00 52.22 H new ATOM 169 N ASN A 13 2.829 2.857 3.198 1.00 13.01 N ATOM 170 CA ASN A 13 1.502 2.989 2.609 1.00 74.23 C ATOM 171 C ASN A 13 1.400 4.151 1.622 1.00 2.32 C ATOM 172 O ASN A 13 1.678 5.315 1.952 1.00 4.44 O ATOM 173 CB ASN A 13 0.448 3.111 3.708 1.00 13.43 C ATOM 174 CG ASN A 13 -0.953 3.166 3.169 1.00 12.12 C ATOM 175 OD1 ASN A 13 -1.680 4.107 3.447 1.00 61.12 O ATOM 176 ND2 ASN A 13 -1.340 2.196 2.385 1.00 62.44 N ATOM 0 H ASN A 13 2.891 3.128 4.179 1.00 13.01 H new ATOM 0 HA ASN A 13 1.316 2.083 2.032 1.00 74.23 H new ATOM 0 HB2 ASN A 13 0.538 2.263 4.387 1.00 13.43 H new ATOM 0 HB3 ASN A 13 0.643 4.010 4.293 1.00 13.43 H new ATOM 0 HD21 ASN A 13 -2.277 2.209 1.983 1.00 62.44 H new ATOM 0 HD22 ASN A 13 -0.705 1.426 2.175 1.00 62.44 H new ATOM 183 N PHE A 14 0.985 3.785 0.417 1.00 2.40 N ATOM 184 CA PHE A 14 0.818 4.682 -0.725 1.00 33.13 C ATOM 185 C PHE A 14 -0.234 5.757 -0.488 1.00 10.15 C ATOM 186 O PHE A 14 -1.116 5.606 0.360 1.00 62.43 O ATOM 187 CB PHE A 14 0.419 3.847 -1.950 1.00 12.42 C ATOM 188 CG PHE A 14 -0.857 3.061 -1.769 1.00 54.02 C ATOM 189 CD1 PHE A 14 -2.105 3.637 -2.071 1.00 53.41 C ATOM 190 CD2 PHE A 14 -0.814 1.731 -1.306 1.00 24.20 C ATOM 191 CE1 PHE A 14 -3.305 2.902 -1.895 1.00 75.20 C ATOM 192 CE2 PHE A 14 -2.003 0.984 -1.124 1.00 32.34 C ATOM 193 CZ PHE A 14 -3.253 1.572 -1.422 1.00 24.21 C ATOM 0 H PHE A 14 0.745 2.818 0.197 1.00 2.40 H new ATOM 0 HA PHE A 14 1.767 5.194 -0.883 1.00 33.13 H new ATOM 0 HB2 PHE A 14 0.306 4.510 -2.808 1.00 12.42 H new ATOM 0 HB3 PHE A 14 1.229 3.156 -2.185 1.00 12.42 H new ATOM 0 HD1 PHE A 14 -2.149 4.651 -2.441 1.00 53.41 H new ATOM 0 HD2 PHE A 14 0.140 1.275 -1.087 1.00 24.20 H new ATOM 0 HE1 PHE A 14 -4.257 3.358 -2.122 1.00 75.20 H new ATOM 0 HE2 PHE A 14 -1.955 -0.031 -0.759 1.00 32.34 H new ATOM 0 HZ PHE A 14 -4.164 1.007 -1.289 1.00 24.21 H new ATOM 203 N PHE A 15 -0.139 6.832 -1.250 1.00 5.22 N ATOM 204 CA PHE A 15 -1.080 7.946 -1.252 1.00 31.44 C ATOM 205 C PHE A 15 -0.840 8.476 -2.655 1.00 24.31 C ATOM 206 O PHE A 15 0.290 8.168 -3.110 1.00 12.34 O ATOM 207 CB PHE A 15 -0.707 8.997 -0.207 1.00 12.55 C ATOM 208 CG PHE A 15 -1.755 10.059 -0.019 1.00 31.01 C ATOM 209 CD1 PHE A 15 -2.862 9.823 0.817 1.00 41.55 C ATOM 210 CD2 PHE A 15 -1.649 11.294 -0.681 1.00 65.15 C ATOM 211 CE1 PHE A 15 -3.844 10.826 1.025 1.00 33.42 C ATOM 212 CE2 PHE A 15 -2.621 12.309 -0.487 1.00 33.22 C ATOM 213 CZ PHE A 15 -3.719 12.075 0.374 1.00 54.10 C ATOM 0 H PHE A 15 0.626 6.961 -1.912 1.00 5.22 H new ATOM 0 HA PHE A 15 -2.110 7.678 -1.017 1.00 31.44 H new ATOM 0 HB2 PHE A 15 -0.529 8.501 0.747 1.00 12.55 H new ATOM 0 HB3 PHE A 15 0.230 9.471 -0.499 1.00 12.55 H new ATOM 0 HD1 PHE A 15 -2.966 8.866 1.307 1.00 41.55 H new ATOM 0 HD2 PHE A 15 -0.817 11.473 -1.346 1.00 65.15 H new ATOM 0 HE1 PHE A 15 -4.683 10.636 1.678 1.00 33.42 H new ATOM 0 HE2 PHE A 15 -2.523 13.257 -0.995 1.00 33.22 H new ATOM 0 HZ PHE A 15 -4.458 12.846 0.533 1.00 54.10 H new TER 223 PHE A 15