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 H2 : A 1 GLY N : A 8 ASP CG :(NH2R) USER MOD Set 1.1: A 5 LYS NZ :NH3+ 141:sc= -1.65! (180deg=-2.89!) USER MOD Set 1.2: A 13 ASN : amide:sc= 0.432 K(o=-1.2,f=-5) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0.154 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.997 -0.215 1.182 1.00 43.31 N ATOM 2 CA GLY A 1 1.941 -0.231 -0.273 1.00 0.25 C ATOM 3 C GLY A 1 3.373 0.196 -0.521 1.00 75.33 C ATOM 4 O GLY A 1 4.196 -0.217 0.289 1.00 53.24 O ATOM 0 H3 GLY A 1 1.072 -0.491 1.568 1.00 43.31 H new ATOM 0 HA2 GLY A 1 1.709 -1.214 -0.683 1.00 0.25 H new ATOM 0 HA3 GLY A 1 1.209 0.465 -0.682 1.00 0.25 H new ATOM 8 N PHE A 2 3.657 1.100 -1.447 1.00 4.31 N ATOM 9 CA PHE A 2 4.970 1.745 -1.464 1.00 61.33 C ATOM 10 C PHE A 2 4.832 3.262 -1.577 1.00 35.32 C ATOM 11 O PHE A 2 4.468 3.779 -2.627 1.00 72.42 O ATOM 12 CB PHE A 2 5.833 1.183 -2.593 1.00 32.03 C ATOM 13 CG PHE A 2 7.281 1.568 -2.478 1.00 65.30 C ATOM 14 CD1 PHE A 2 8.150 0.808 -1.676 1.00 74.42 C ATOM 15 CD2 PHE A 2 7.775 2.701 -3.147 1.00 2.10 C ATOM 16 CE1 PHE A 2 9.513 1.172 -1.538 1.00 25.44 C ATOM 17 CE2 PHE A 2 9.135 3.081 -3.020 1.00 45.10 C ATOM 18 CZ PHE A 2 10.008 2.311 -2.216 1.00 51.14 C ATOM 0 H PHE A 2 3.016 1.401 -2.182 1.00 4.31 H new ATOM 0 HA PHE A 2 5.469 1.527 -0.520 1.00 61.33 H new ATOM 0 HB2 PHE A 2 5.752 0.096 -2.597 1.00 32.03 H new ATOM 0 HB3 PHE A 2 5.445 1.535 -3.549 1.00 32.03 H new ATOM 0 HD1 PHE A 2 7.775 -0.063 -1.159 1.00 74.42 H new ATOM 0 HD2 PHE A 2 7.112 3.288 -3.764 1.00 2.10 H new ATOM 0 HE1 PHE A 2 10.171 0.582 -0.918 1.00 25.44 H new ATOM 0 HE2 PHE A 2 9.503 3.956 -3.535 1.00 45.10 H new ATOM 0 HZ PHE A 2 11.047 2.591 -2.120 1.00 51.14 H new ATOM 28 N GLY A 3 5.070 3.975 -0.487 1.00 14.31 N ATOM 29 CA GLY A 3 5.037 5.427 -0.491 1.00 42.23 C ATOM 30 C GLY A 3 5.179 5.919 0.935 1.00 1.53 C ATOM 31 O GLY A 3 5.402 5.109 1.824 1.00 75.44 O ATOM 0 H GLY A 3 5.290 3.565 0.421 1.00 14.31 H new ATOM 0 HA2 GLY A 3 5.843 5.822 -1.109 1.00 42.23 H new ATOM 0 HA3 GLY A 3 4.101 5.783 -0.922 1.00 42.23 H new ATOM 35 N SER A 4 5.098 7.218 1.172 1.00 22.45 N ATOM 36 CA SER A 4 5.319 7.776 2.502 1.00 33.54 C ATOM 37 C SER A 4 4.072 7.878 3.384 1.00 3.31 C ATOM 38 O SER A 4 3.255 8.783 3.199 1.00 44.14 O ATOM 39 CB SER A 4 5.907 9.170 2.303 1.00 31.31 C ATOM 40 OG SER A 4 5.557 9.635 1.005 1.00 51.33 O ATOM 0 H SER A 4 4.879 7.912 0.457 1.00 22.45 H new ATOM 0 HA SER A 4 5.982 7.094 3.034 1.00 33.54 H new ATOM 0 HB2 SER A 4 5.526 9.852 3.063 1.00 31.31 H new ATOM 0 HB3 SER A 4 6.991 9.142 2.414 1.00 31.31 H new ATOM 0 HG SER A 4 5.929 10.531 0.867 1.00 51.33 H new ATOM 46 N LYS A 5 3.969 6.980 4.361 1.00 12.34 N ATOM 47 CA LYS A 5 3.031 7.019 5.503 1.00 5.12 C ATOM 48 C LYS A 5 3.454 5.764 6.276 1.00 64.44 C ATOM 49 O LYS A 5 4.333 5.069 5.772 1.00 11.53 O ATOM 50 CB LYS A 5 1.570 6.953 5.033 1.00 21.32 C ATOM 51 CG LYS A 5 0.799 8.264 5.257 1.00 20.35 C ATOM 52 CD LYS A 5 -0.543 8.346 4.526 1.00 2.31 C ATOM 53 CE LYS A 5 -0.417 8.780 3.056 1.00 70.34 C ATOM 54 NZ LYS A 5 0.199 7.760 2.153 1.00 73.41 N ATOM 0 H LYS A 5 4.568 6.155 4.387 1.00 12.34 H new ATOM 0 HA LYS A 5 3.073 7.933 6.095 1.00 5.12 H new ATOM 0 HB2 LYS A 5 1.548 6.703 3.972 1.00 21.32 H new ATOM 0 HB3 LYS A 5 1.062 6.146 5.561 1.00 21.32 H new ATOM 0 HG2 LYS A 5 0.624 8.389 6.326 1.00 20.35 H new ATOM 0 HG3 LYS A 5 1.424 9.097 4.936 1.00 20.35 H new ATOM 0 HD2 LYS A 5 -1.030 7.372 4.568 1.00 2.31 H new ATOM 0 HD3 LYS A 5 -1.190 9.049 5.050 1.00 2.31 H new ATOM 0 HE2 LYS A 5 -1.409 9.028 2.678 1.00 70.34 H new ATOM 0 HE3 LYS A 5 0.178 9.692 3.011 1.00 70.34 H new ATOM 0 HZ1 LYS A 5 -0.293 7.766 1.237 1.00 73.41 H new ATOM 0 HZ2 LYS A 5 1.204 7.986 2.008 1.00 73.41 H new ATOM 0 HZ3 LYS A 5 0.115 6.818 2.585 1.00 73.41 H new ATOM 68 N PRO A 6 2.894 5.466 7.471 1.00 15.11 N ATOM 69 CA PRO A 6 3.307 4.219 8.140 1.00 71.14 C ATOM 70 C PRO A 6 2.847 2.923 7.440 1.00 14.54 C ATOM 71 O PRO A 6 2.483 2.928 6.269 1.00 51.14 O ATOM 72 CB PRO A 6 2.703 4.386 9.542 1.00 53.53 C ATOM 73 CG PRO A 6 1.479 5.145 9.307 1.00 51.43 C ATOM 74 CD PRO A 6 1.903 6.178 8.304 1.00 34.35 C ATOM 0 HA PRO A 6 4.389 4.091 8.134 1.00 71.14 H new ATOM 0 HB2 PRO A 6 2.493 3.422 10.004 1.00 53.53 H new ATOM 0 HB3 PRO A 6 3.382 4.918 10.209 1.00 53.53 H new ATOM 0 HG2 PRO A 6 0.681 4.512 8.920 1.00 51.43 H new ATOM 0 HG3 PRO A 6 1.107 5.603 10.224 1.00 51.43 H new ATOM 0 HD2 PRO A 6 1.060 6.531 7.710 1.00 34.35 H new ATOM 0 HD3 PRO A 6 2.340 7.052 8.788 1.00 34.35 H new ATOM 82 N LEU A 7 2.913 1.816 8.168 1.00 21.35 N ATOM 83 CA LEU A 7 2.807 0.453 7.639 1.00 13.42 C ATOM 84 C LEU A 7 1.686 0.091 6.662 1.00 33.21 C ATOM 85 O LEU A 7 0.553 0.564 6.723 1.00 63.04 O ATOM 86 CB LEU A 7 2.739 -0.530 8.814 1.00 4.13 C ATOM 87 CG LEU A 7 3.926 -0.579 9.788 1.00 24.43 C ATOM 88 CD1 LEU A 7 3.581 -1.487 10.965 1.00 72.22 C ATOM 89 CD2 LEU A 7 5.207 -1.073 9.114 1.00 33.14 C ATOM 0 H LEU A 7 3.046 1.838 9.179 1.00 21.35 H new ATOM 0 HA LEU A 7 3.701 0.387 7.019 1.00 13.42 H new ATOM 0 HB2 LEU A 7 1.844 -0.298 9.391 1.00 4.13 H new ATOM 0 HB3 LEU A 7 2.603 -1.531 8.404 1.00 4.13 H new ATOM 0 HG LEU A 7 4.111 0.437 10.136 1.00 24.43 H new ATOM 0 HD11 LEU A 7 4.423 -1.522 11.656 1.00 72.22 H new ATOM 0 HD12 LEU A 7 2.704 -1.096 11.481 1.00 72.22 H new ATOM 0 HD13 LEU A 7 3.369 -2.492 10.600 1.00 72.22 H new ATOM 0 HD21 LEU A 7 6.018 -1.090 9.842 1.00 33.14 H new ATOM 0 HD22 LEU A 7 5.048 -2.078 8.724 1.00 33.14 H new ATOM 0 HD23 LEU A 7 5.469 -0.403 8.295 1.00 33.14 H new ATOM 101 N ASP A 8 2.065 -0.812 5.749 1.00 41.21 N ATOM 102 CA ASP A 8 1.310 -1.283 4.589 1.00 44.34 C ATOM 103 C ASP A 8 1.824 -2.657 4.225 1.00 40.44 C ATOM 104 O ASP A 8 2.900 -3.039 4.622 1.00 55.35 O ATOM 105 CB ASP A 8 1.641 -0.291 3.482 1.00 74.12 C ATOM 106 CG ASP A 8 1.095 -0.555 2.110 1.00 62.44 C ATOM 107 OD1 ASP A 8 0.009 -1.040 1.879 1.00 32.53 O ATOM 0 H ASP A 8 2.977 -1.265 5.810 1.00 41.21 H new ATOM 0 HA ASP A 8 0.236 -1.348 4.763 1.00 44.34 H new ATOM 0 HB2 ASP A 8 1.288 0.691 3.798 1.00 74.12 H new ATOM 0 HB3 ASP A 8 2.726 -0.230 3.403 1.00 74.12 H new ATOM 112 N SER A 9 1.121 -3.368 3.333 1.00 25.43 N ATOM 113 CA SER A 9 1.486 -4.717 2.885 1.00 31.33 C ATOM 114 C SER A 9 2.876 -4.805 2.245 1.00 65.33 C ATOM 115 O SER A 9 3.609 -5.758 2.468 1.00 71.42 O ATOM 116 CB SER A 9 0.438 -5.205 1.879 1.00 43.10 C ATOM 117 OG SER A 9 0.653 -6.558 1.526 1.00 63.41 O ATOM 0 H SER A 9 0.269 -3.016 2.896 1.00 25.43 H new ATOM 0 HA SER A 9 1.516 -5.346 3.775 1.00 31.33 H new ATOM 0 HB2 SER A 9 -0.559 -5.093 2.306 1.00 43.10 H new ATOM 0 HB3 SER A 9 0.473 -4.584 0.984 1.00 43.10 H new ATOM 0 HG SER A 9 -0.032 -6.841 0.885 1.00 63.41 H new ATOM 123 N PHE A 10 3.262 -3.784 1.490 1.00 53.25 N ATOM 124 CA PHE A 10 4.572 -3.755 0.830 1.00 25.21 C ATOM 125 C PHE A 10 5.501 -2.766 1.556 1.00 42.04 C ATOM 126 O PHE A 10 6.392 -2.142 0.991 1.00 50.01 O ATOM 127 CB PHE A 10 4.373 -3.470 -0.665 1.00 64.34 C ATOM 128 CG PHE A 10 5.561 -3.816 -1.523 1.00 64.34 C ATOM 129 CD1 PHE A 10 5.801 -5.150 -1.902 1.00 15.34 C ATOM 130 CD2 PHE A 10 6.436 -2.812 -1.967 1.00 35.41 C ATOM 131 CE1 PHE A 10 6.911 -5.481 -2.722 1.00 71.10 C ATOM 132 CE2 PHE A 10 7.545 -3.120 -2.788 1.00 72.14 C ATOM 133 CZ PHE A 10 7.784 -4.461 -3.169 1.00 22.01 C ATOM 0 H PHE A 10 2.688 -2.959 1.316 1.00 53.25 H new ATOM 0 HA PHE A 10 5.073 -4.721 0.893 1.00 25.21 H new ATOM 0 HB2 PHE A 10 3.508 -4.031 -1.018 1.00 64.34 H new ATOM 0 HB3 PHE A 10 4.141 -2.413 -0.794 1.00 64.34 H new ATOM 0 HD1 PHE A 10 5.134 -5.930 -1.565 1.00 15.34 H new ATOM 0 HD2 PHE A 10 6.259 -1.787 -1.676 1.00 35.41 H new ATOM 0 HE1 PHE A 10 7.089 -6.508 -3.004 1.00 71.10 H new ATOM 0 HE2 PHE A 10 8.207 -2.335 -3.123 1.00 72.14 H new ATOM 0 HZ PHE A 10 8.628 -4.705 -3.797 1.00 22.01 H new ATOM 143 N GLY A 11 5.274 -2.633 2.854 1.00 11.41 N ATOM 144 CA GLY A 11 6.105 -1.796 3.702 1.00 54.12 C ATOM 145 C GLY A 11 5.454 -0.515 4.177 1.00 11.22 C ATOM 146 O GLY A 11 5.038 -0.465 5.329 1.00 21.11 O ATOM 0 H GLY A 11 4.512 -3.100 3.346 1.00 11.41 H new ATOM 0 HA2 GLY A 11 6.408 -2.376 4.574 1.00 54.12 H new ATOM 0 HA3 GLY A 11 7.014 -1.543 3.157 1.00 54.12 H new ATOM 150 N LEU A 12 5.363 0.515 3.344 1.00 51.12 N ATOM 151 CA LEU A 12 4.888 1.836 3.787 1.00 54.05 C ATOM 152 C LEU A 12 3.818 2.409 2.861 1.00 4.33 C ATOM 153 O LEU A 12 3.875 2.226 1.655 1.00 2.35 O ATOM 154 CB LEU A 12 6.080 2.794 3.860 1.00 33.12 C ATOM 155 CG LEU A 12 7.208 2.501 4.861 1.00 25.00 C ATOM 156 CD1 LEU A 12 8.328 3.521 4.661 1.00 73.22 C ATOM 157 CD2 LEU A 12 6.744 2.533 6.322 1.00 11.04 C ATOM 0 H LEU A 12 5.610 0.469 2.356 1.00 51.12 H new ATOM 0 HA LEU A 12 4.431 1.718 4.769 1.00 54.05 H new ATOM 0 HB2 LEU A 12 6.525 2.842 2.866 1.00 33.12 H new ATOM 0 HB3 LEU A 12 5.691 3.787 4.083 1.00 33.12 H new ATOM 0 HG LEU A 12 7.558 1.488 4.665 1.00 25.00 H new ATOM 0 HD11 LEU A 12 9.133 3.320 5.368 1.00 73.22 H new ATOM 0 HD12 LEU A 12 8.711 3.446 3.643 1.00 73.22 H new ATOM 0 HD13 LEU A 12 7.940 4.525 4.829 1.00 73.22 H new ATOM 0 HD21 LEU A 12 7.589 2.318 6.977 1.00 11.04 H new ATOM 0 HD22 LEU A 12 6.346 3.520 6.556 1.00 11.04 H new ATOM 0 HD23 LEU A 12 5.967 1.783 6.474 1.00 11.04 H new ATOM 169 N ASN A 13 2.775 2.998 3.420 1.00 70.45 N ATOM 170 CA ASN A 13 1.569 3.321 2.654 1.00 43.33 C ATOM 171 C ASN A 13 1.699 4.434 1.608 1.00 53.23 C ATOM 172 O ASN A 13 2.185 5.530 1.870 1.00 1.12 O ATOM 173 CB ASN A 13 0.442 3.627 3.646 1.00 61.12 C ATOM 174 CG ASN A 13 -0.807 4.125 2.980 1.00 73.04 C ATOM 175 OD1 ASN A 13 -1.126 5.295 3.077 1.00 42.53 O ATOM 176 ND2 ASN A 13 -1.523 3.260 2.316 1.00 20.44 N ATOM 0 H ASN A 13 2.733 3.265 4.403 1.00 70.45 H new ATOM 0 HA ASN A 13 1.354 2.442 2.046 1.00 43.33 H new ATOM 0 HB2 ASN A 13 0.210 2.725 4.213 1.00 61.12 H new ATOM 0 HB3 ASN A 13 0.788 4.373 4.361 1.00 61.12 H new ATOM 0 HD21 ASN A 13 -2.383 3.557 1.855 1.00 20.44 H new ATOM 0 HD22 ASN A 13 -1.222 2.287 2.257 1.00 20.44 H new ATOM 183 N PHE A 14 1.221 4.127 0.411 1.00 13.31 N ATOM 184 CA PHE A 14 1.219 5.050 -0.724 1.00 2.55 C ATOM 185 C PHE A 14 0.074 6.052 -0.632 1.00 43.45 C ATOM 186 O PHE A 14 -0.831 5.887 0.181 1.00 25.44 O ATOM 187 CB PHE A 14 1.067 4.259 -2.031 1.00 54.32 C ATOM 188 CG PHE A 14 -0.326 3.723 -2.261 1.00 21.23 C ATOM 189 CD1 PHE A 14 -0.765 2.546 -1.627 1.00 44.54 C ATOM 190 CD2 PHE A 14 -1.215 4.410 -3.111 1.00 42.53 C ATOM 191 CE1 PHE A 14 -2.084 2.065 -1.817 1.00 53.24 C ATOM 192 CE2 PHE A 14 -2.537 3.947 -3.307 1.00 21.24 C ATOM 193 CZ PHE A 14 -2.975 2.773 -2.655 1.00 21.43 C ATOM 0 H PHE A 14 0.816 3.216 0.193 1.00 13.31 H new ATOM 0 HA PHE A 14 2.163 5.594 -0.707 1.00 2.55 H new ATOM 0 HB2 PHE A 14 1.342 4.902 -2.868 1.00 54.32 H new ATOM 0 HB3 PHE A 14 1.770 3.426 -2.025 1.00 54.32 H new ATOM 0 HD1 PHE A 14 -0.087 2.002 -0.987 1.00 44.54 H new ATOM 0 HD2 PHE A 14 -0.882 5.303 -3.620 1.00 42.53 H new ATOM 0 HE1 PHE A 14 -2.407 1.161 -1.323 1.00 53.24 H new ATOM 0 HE2 PHE A 14 -3.210 4.490 -3.954 1.00 21.24 H new ATOM 0 HZ PHE A 14 -3.985 2.418 -2.796 1.00 21.43 H new ATOM 203 N PHE A 15 0.091 7.056 -1.495 1.00 23.51 N ATOM 204 CA PHE A 15 -1.045 7.930 -1.762 1.00 40.00 C ATOM 205 C PHE A 15 -0.785 8.222 -3.231 1.00 55.12 C ATOM 206 O PHE A 15 0.414 8.048 -3.556 1.00 34.35 O ATOM 207 CB PHE A 15 -1.013 9.211 -0.929 1.00 71.52 C ATOM 208 CG PHE A 15 -2.296 9.992 -0.982 1.00 44.14 C ATOM 209 CD1 PHE A 15 -3.350 9.679 -0.104 1.00 22.24 C ATOM 210 CD2 PHE A 15 -2.460 11.036 -1.907 1.00 11.02 C ATOM 211 CE1 PHE A 15 -4.559 10.423 -0.127 1.00 5.14 C ATOM 212 CE2 PHE A 15 -3.660 11.792 -1.944 1.00 23.10 C ATOM 213 CZ PHE A 15 -4.712 11.485 -1.049 1.00 73.34 C ATOM 0 H PHE A 15 0.917 7.293 -2.045 1.00 23.51 H new ATOM 0 HA PHE A 15 -2.017 7.499 -1.524 1.00 40.00 H new ATOM 0 HB2 PHE A 15 -0.795 8.955 0.108 1.00 71.52 H new ATOM 0 HB3 PHE A 15 -0.197 9.843 -1.280 1.00 71.52 H new ATOM 0 HD1 PHE A 15 -3.238 8.864 0.595 1.00 22.24 H new ATOM 0 HD2 PHE A 15 -1.663 11.266 -2.599 1.00 11.02 H new ATOM 0 HE1 PHE A 15 -5.359 10.179 0.557 1.00 5.14 H new ATOM 0 HE2 PHE A 15 -3.770 12.599 -2.653 1.00 23.10 H new ATOM 0 HZ PHE A 15 -5.627 12.058 -1.070 1.00 73.34 H new TER 223 PHE A 15