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+ 171:sc= -1.03 (180deg=-1.86!) USER MOD Set 1.2: A 13 ASN : amide:sc= 0.589 K(o=-0.44,f=-4.6) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0.132 USER MOD Single : A 9 SER OG : rot 180:sc= 0.193 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 2.162 -0.418 1.265 1.00 22.35 N ATOM 2 CA GLY A 1 2.095 -0.313 -0.185 1.00 31.51 C ATOM 3 C GLY A 1 3.501 0.191 -0.439 1.00 72.42 C ATOM 4 O GLY A 1 4.356 -0.205 0.354 1.00 53.14 O ATOM 0 H2 GLY A 1 1.251 -0.762 1.631 1.00 22.35 H new ATOM 0 HA2 GLY A 1 1.894 -1.268 -0.670 1.00 31.51 H new ATOM 0 HA3 GLY A 1 1.328 0.384 -0.524 1.00 31.51 H new ATOM 8 N PHE A 2 3.747 1.089 -1.382 1.00 1.44 N ATOM 9 CA PHE A 2 5.061 1.725 -1.477 1.00 72.51 C ATOM 10 C PHE A 2 4.967 3.247 -1.628 1.00 61.43 C ATOM 11 O PHE A 2 4.809 3.767 -2.728 1.00 64.12 O ATOM 12 CB PHE A 2 5.882 1.096 -2.604 1.00 63.43 C ATOM 13 CG PHE A 2 7.352 1.392 -2.500 1.00 74.51 C ATOM 14 CD1 PHE A 2 8.178 0.600 -1.681 1.00 32.42 C ATOM 15 CD2 PHE A 2 7.914 2.478 -3.195 1.00 52.24 C ATOM 16 CE1 PHE A 2 9.561 0.888 -1.550 1.00 2.14 C ATOM 17 CE2 PHE A 2 9.293 2.783 -3.072 1.00 34.42 C ATOM 18 CZ PHE A 2 10.119 1.988 -2.243 1.00 61.10 C ATOM 0 H PHE A 2 3.070 1.392 -2.082 1.00 1.44 H new ATOM 0 HA PHE A 2 5.578 1.545 -0.535 1.00 72.51 H new ATOM 0 HB2 PHE A 2 5.734 0.016 -2.594 1.00 63.43 H new ATOM 0 HB3 PHE A 2 5.511 1.460 -3.562 1.00 63.43 H new ATOM 0 HD1 PHE A 2 7.754 -0.237 -1.146 1.00 32.42 H new ATOM 0 HD2 PHE A 2 7.287 3.087 -3.830 1.00 52.24 H new ATOM 0 HE1 PHE A 2 10.186 0.269 -0.923 1.00 2.14 H new ATOM 0 HE2 PHE A 2 9.712 3.620 -3.610 1.00 34.42 H new ATOM 0 HZ PHE A 2 11.169 2.219 -2.140 1.00 61.10 H new ATOM 28 N GLY A 3 5.022 3.960 -0.513 1.00 43.42 N ATOM 29 CA GLY A 3 5.025 5.414 -0.521 1.00 54.50 C ATOM 30 C GLY A 3 5.151 5.907 0.905 1.00 4.53 C ATOM 31 O GLY A 3 5.330 5.094 1.803 1.00 72.35 O ATOM 0 H GLY A 3 5.066 3.548 0.419 1.00 43.42 H new ATOM 0 HA2 GLY A 3 5.853 5.787 -1.124 1.00 54.50 H new ATOM 0 HA3 GLY A 3 4.107 5.791 -0.972 1.00 54.50 H new ATOM 35 N SER A 4 5.103 7.209 1.142 1.00 63.11 N ATOM 36 CA SER A 4 5.310 7.755 2.481 1.00 40.11 C ATOM 37 C SER A 4 4.059 7.864 3.361 1.00 73.10 C ATOM 38 O SER A 4 3.259 8.787 3.187 1.00 33.33 O ATOM 39 CB SER A 4 5.914 9.145 2.303 1.00 32.43 C ATOM 40 OG SER A 4 5.613 9.615 0.994 1.00 34.22 O ATOM 0 H SER A 4 4.922 7.911 0.425 1.00 63.11 H new ATOM 0 HA SER A 4 5.957 7.055 3.010 1.00 40.11 H new ATOM 0 HB2 SER A 4 5.512 9.829 3.051 1.00 32.43 H new ATOM 0 HB3 SER A 4 6.993 9.109 2.451 1.00 32.43 H new ATOM 0 HG SER A 4 5.996 10.509 0.871 1.00 34.22 H new ATOM 46 N LYS A 5 3.936 6.957 4.327 1.00 11.14 N ATOM 47 CA LYS A 5 2.996 7.001 5.467 1.00 11.41 C ATOM 48 C LYS A 5 3.407 5.736 6.228 1.00 1.04 C ATOM 49 O LYS A 5 4.280 5.038 5.717 1.00 62.05 O ATOM 50 CB LYS A 5 1.534 6.956 4.999 1.00 31.15 C ATOM 51 CG LYS A 5 0.782 8.276 5.223 1.00 53.44 C ATOM 52 CD LYS A 5 -0.533 8.387 4.450 1.00 64.41 C ATOM 53 CE LYS A 5 -0.349 8.832 2.990 1.00 71.41 C ATOM 54 NZ LYS A 5 0.248 7.805 2.079 1.00 33.42 N ATOM 0 H LYS A 5 4.519 6.120 4.345 1.00 11.14 H new ATOM 0 HA LYS A 5 3.045 7.912 6.064 1.00 11.41 H new ATOM 0 HB2 LYS A 5 1.507 6.706 3.938 1.00 31.15 H new ATOM 0 HB3 LYS A 5 1.015 6.156 5.528 1.00 31.15 H new ATOM 0 HG2 LYS A 5 0.575 8.387 6.287 1.00 53.44 H new ATOM 0 HG3 LYS A 5 1.430 9.104 4.936 1.00 53.44 H new ATOM 0 HD2 LYS A 5 -1.038 7.421 4.466 1.00 64.41 H new ATOM 0 HD3 LYS A 5 -1.186 9.097 4.959 1.00 64.41 H new ATOM 0 HE2 LYS A 5 -1.320 9.126 2.592 1.00 71.41 H new ATOM 0 HE3 LYS A 5 0.284 9.719 2.975 1.00 71.41 H new ATOM 0 HZ1 LYS A 5 0.192 8.139 1.096 1.00 33.42 H new ATOM 0 HZ2 LYS A 5 1.244 7.650 2.336 1.00 33.42 H new ATOM 0 HZ3 LYS A 5 -0.276 6.912 2.172 1.00 33.42 H new ATOM 68 N PRO A 6 2.853 5.437 7.425 1.00 14.32 N ATOM 69 CA PRO A 6 3.277 4.198 8.100 1.00 73.31 C ATOM 70 C PRO A 6 2.832 2.888 7.421 1.00 44.22 C ATOM 71 O PRO A 6 2.455 2.870 6.253 1.00 24.15 O ATOM 72 CB PRO A 6 2.677 4.371 9.505 1.00 31.44 C ATOM 73 CG PRO A 6 1.450 5.119 9.268 1.00 11.12 C ATOM 74 CD PRO A 6 1.862 6.150 8.258 1.00 61.32 C ATOM 0 HA PRO A 6 4.361 4.082 8.083 1.00 73.31 H new ATOM 0 HB2 PRO A 6 2.475 3.409 9.975 1.00 31.44 H new ATOM 0 HB3 PRO A 6 3.354 4.912 10.166 1.00 31.44 H new ATOM 0 HG2 PRO A 6 0.656 4.478 8.887 1.00 11.12 H new ATOM 0 HG3 PRO A 6 1.077 5.579 10.183 1.00 11.12 H new ATOM 0 HD2 PRO A 6 1.014 6.495 7.667 1.00 61.32 H new ATOM 0 HD3 PRO A 6 2.296 7.029 8.735 1.00 61.32 H new ATOM 82 N LEU A 7 2.925 1.792 8.167 1.00 73.25 N ATOM 83 CA LEU A 7 2.817 0.420 7.666 1.00 3.35 C ATOM 84 C LEU A 7 1.674 0.047 6.721 1.00 63.12 C ATOM 85 O LEU A 7 0.541 0.513 6.807 1.00 23.44 O ATOM 86 CB LEU A 7 2.777 -0.549 8.855 1.00 2.41 C ATOM 87 CG LEU A 7 3.980 -0.579 9.812 1.00 13.13 C ATOM 88 CD1 LEU A 7 3.669 -1.494 10.994 1.00 64.13 C ATOM 89 CD2 LEU A 7 5.257 -1.053 9.119 1.00 33.53 C ATOM 0 H LEU A 7 3.083 1.833 9.174 1.00 73.25 H new ATOM 0 HA LEU A 7 3.702 0.342 7.035 1.00 3.35 H new ATOM 0 HB2 LEU A 7 1.890 -0.316 9.444 1.00 2.41 H new ATOM 0 HB3 LEU A 7 2.642 -1.556 8.459 1.00 2.41 H new ATOM 0 HG LEU A 7 4.152 0.440 10.158 1.00 13.13 H new ATOM 0 HD11 LEU A 7 4.522 -1.515 11.672 1.00 64.13 H new ATOM 0 HD12 LEU A 7 2.793 -1.119 11.524 1.00 64.13 H new ATOM 0 HD13 LEU A 7 3.469 -2.502 10.631 1.00 64.13 H new ATOM 0 HD21 LEU A 7 6.079 -1.058 9.835 1.00 33.53 H new ATOM 0 HD22 LEU A 7 5.108 -2.061 8.731 1.00 33.53 H new ATOM 0 HD23 LEU A 7 5.496 -0.379 8.296 1.00 33.53 H new ATOM 101 N ASP A 8 2.049 -0.851 5.805 1.00 25.22 N ATOM 102 CA ASP A 8 1.309 -1.273 4.620 1.00 52.14 C ATOM 103 C ASP A 8 1.798 -2.644 4.226 1.00 4.25 C ATOM 104 O ASP A 8 2.889 -3.033 4.579 1.00 11.52 O ATOM 105 CB ASP A 8 1.710 -0.273 3.552 1.00 70.44 C ATOM 106 CG ASP A 8 1.180 -0.498 2.171 1.00 62.21 C ATOM 107 OD1 ASP A 8 0.015 -0.700 1.917 1.00 42.21 O ATOM 0 H ASP A 8 2.944 -1.335 5.881 1.00 25.22 H new ATOM 0 HA ASP A 8 0.230 -1.312 4.771 1.00 52.14 H new ATOM 0 HB2 ASP A 8 1.391 0.717 3.879 1.00 70.44 H new ATOM 0 HB3 ASP A 8 2.798 -0.255 3.497 1.00 70.44 H new ATOM 112 N SER A 9 1.075 -3.348 3.345 1.00 72.11 N ATOM 113 CA SER A 9 1.422 -4.694 2.893 1.00 34.12 C ATOM 114 C SER A 9 2.769 -4.848 2.190 1.00 14.22 C ATOM 115 O SER A 9 3.376 -5.907 2.255 1.00 31.44 O ATOM 116 CB SER A 9 0.327 -5.137 1.928 1.00 20.12 C ATOM 117 OG SER A 9 -0.485 -4.010 1.621 1.00 73.35 O ATOM 0 H SER A 9 0.219 -2.989 2.922 1.00 72.11 H new ATOM 0 HA SER A 9 1.506 -5.302 3.793 1.00 34.12 H new ATOM 0 HB2 SER A 9 0.766 -5.547 1.018 1.00 20.12 H new ATOM 0 HB3 SER A 9 -0.275 -5.928 2.375 1.00 20.12 H new ATOM 0 HG SER A 9 -1.194 -4.277 0.999 1.00 73.35 H new ATOM 123 N PHE A 10 3.245 -3.794 1.538 1.00 62.43 N ATOM 124 CA PHE A 10 4.541 -3.815 0.849 1.00 25.22 C ATOM 125 C PHE A 10 5.504 -2.844 1.553 1.00 43.42 C ATOM 126 O PHE A 10 6.424 -2.275 0.979 1.00 30.31 O ATOM 127 CB PHE A 10 4.324 -3.523 -0.643 1.00 52.31 C ATOM 128 CG PHE A 10 5.486 -3.900 -1.525 1.00 1.23 C ATOM 129 CD1 PHE A 10 5.671 -5.232 -1.934 1.00 32.41 C ATOM 130 CD2 PHE A 10 6.387 -2.918 -1.972 1.00 12.15 C ATOM 131 CE1 PHE A 10 6.754 -5.588 -2.780 1.00 3.30 C ATOM 132 CE2 PHE A 10 7.472 -3.251 -2.818 1.00 22.53 C ATOM 133 CZ PHE A 10 7.655 -4.592 -3.225 1.00 62.44 C ATOM 0 H PHE A 10 2.752 -2.904 1.469 1.00 62.43 H new ATOM 0 HA PHE A 10 5.009 -4.798 0.901 1.00 25.22 H new ATOM 0 HB2 PHE A 10 3.438 -4.060 -0.981 1.00 52.31 H new ATOM 0 HB3 PHE A 10 4.119 -2.460 -0.767 1.00 52.31 H new ATOM 0 HD1 PHE A 10 4.981 -5.993 -1.601 1.00 32.41 H new ATOM 0 HD2 PHE A 10 6.249 -1.892 -1.665 1.00 12.15 H new ATOM 0 HE1 PHE A 10 6.890 -6.616 -3.083 1.00 3.30 H new ATOM 0 HE2 PHE A 10 8.156 -2.484 -3.151 1.00 22.53 H new ATOM 0 HZ PHE A 10 8.478 -4.855 -3.872 1.00 62.44 H new ATOM 143 N GLY A 11 5.264 -2.652 2.842 1.00 73.22 N ATOM 144 CA GLY A 11 6.106 -1.799 3.667 1.00 53.35 C ATOM 145 C GLY A 11 5.455 -0.519 4.144 1.00 3.31 C ATOM 146 O GLY A 11 5.032 -0.471 5.294 1.00 73.50 O ATOM 0 H GLY A 11 4.485 -3.080 3.343 1.00 73.22 H new ATOM 0 HA2 GLY A 11 6.431 -2.369 4.538 1.00 53.35 H new ATOM 0 HA3 GLY A 11 7.002 -1.543 3.101 1.00 53.35 H new ATOM 150 N LEU A 12 5.371 0.512 3.312 1.00 43.01 N ATOM 151 CA LEU A 12 4.900 1.835 3.756 1.00 60.43 C ATOM 152 C LEU A 12 3.835 2.427 2.831 1.00 70.33 C ATOM 153 O LEU A 12 3.907 2.288 1.621 1.00 70.34 O ATOM 154 CB LEU A 12 6.097 2.784 3.845 1.00 0.31 C ATOM 155 CG LEU A 12 7.198 2.476 4.872 1.00 61.42 C ATOM 156 CD1 LEU A 12 8.344 3.466 4.681 1.00 31.33 C ATOM 157 CD2 LEU A 12 6.702 2.540 6.321 1.00 3.44 C ATOM 0 H LEU A 12 5.621 0.466 2.324 1.00 43.01 H new ATOM 0 HA LEU A 12 4.432 1.710 4.733 1.00 60.43 H new ATOM 0 HB2 LEU A 12 6.563 2.824 2.860 1.00 0.31 H new ATOM 0 HB3 LEU A 12 5.714 3.782 4.058 1.00 0.31 H new ATOM 0 HG LEU A 12 7.530 1.453 4.698 1.00 61.42 H new ATOM 0 HD11 LEU A 12 9.131 3.256 5.405 1.00 31.33 H new ATOM 0 HD12 LEU A 12 8.744 3.369 3.672 1.00 31.33 H new ATOM 0 HD13 LEU A 12 7.976 4.481 4.829 1.00 31.33 H new ATOM 0 HD21 LEU A 12 7.526 2.313 6.998 1.00 3.44 H new ATOM 0 HD22 LEU A 12 6.324 3.540 6.532 1.00 3.44 H new ATOM 0 HD23 LEU A 12 5.903 1.812 6.465 1.00 3.44 H new ATOM 169 N ASN A 13 2.785 2.999 3.394 1.00 23.44 N ATOM 170 CA ASN A 13 1.584 3.335 2.626 1.00 14.31 C ATOM 171 C ASN A 13 1.714 4.484 1.616 1.00 53.03 C ATOM 172 O ASN A 13 2.217 5.562 1.911 1.00 1.25 O ATOM 173 CB ASN A 13 0.449 3.602 3.616 1.00 62.31 C ATOM 174 CG ASN A 13 -0.785 4.141 2.957 1.00 24.14 C ATOM 175 OD1 ASN A 13 -1.046 5.328 3.021 1.00 61.41 O ATOM 176 ND2 ASN A 13 -1.543 3.295 2.314 1.00 61.10 N ATOM 0 H ASN A 13 2.733 3.244 4.383 1.00 23.44 H new ATOM 0 HA ASN A 13 1.382 2.474 1.988 1.00 14.31 H new ATOM 0 HB2 ASN A 13 0.202 2.677 4.136 1.00 62.31 H new ATOM 0 HB3 ASN A 13 0.791 4.310 4.371 1.00 62.31 H new ATOM 0 HD21 ASN A 13 -2.387 3.622 1.843 1.00 61.10 H new ATOM 0 HD22 ASN A 13 -1.292 2.307 2.282 1.00 61.10 H new ATOM 183 N PHE A 14 1.213 4.244 0.413 1.00 42.34 N ATOM 184 CA PHE A 14 1.236 5.220 -0.677 1.00 30.31 C ATOM 185 C PHE A 14 0.005 6.119 -0.634 1.00 52.35 C ATOM 186 O PHE A 14 -0.937 5.850 0.109 1.00 21.04 O ATOM 187 CB PHE A 14 1.274 4.494 -2.028 1.00 51.15 C ATOM 188 CG PHE A 14 -0.009 3.777 -2.374 1.00 44.22 C ATOM 189 CD1 PHE A 14 -0.259 2.480 -1.896 1.00 63.35 C ATOM 190 CD2 PHE A 14 -0.977 4.403 -3.183 1.00 22.43 C ATOM 191 CE1 PHE A 14 -1.472 1.813 -2.196 1.00 60.21 C ATOM 192 CE2 PHE A 14 -2.197 3.754 -3.491 1.00 54.35 C ATOM 193 CZ PHE A 14 -2.446 2.455 -2.994 1.00 62.23 C ATOM 0 H PHE A 14 0.774 3.359 0.159 1.00 42.34 H new ATOM 0 HA PHE A 14 2.128 5.835 -0.557 1.00 30.31 H new ATOM 0 HB2 PHE A 14 1.497 5.218 -2.812 1.00 51.15 H new ATOM 0 HB3 PHE A 14 2.091 3.772 -2.019 1.00 51.15 H new ATOM 0 HD1 PHE A 14 0.485 1.984 -1.291 1.00 63.35 H new ATOM 0 HD2 PHE A 14 -0.786 5.392 -3.574 1.00 22.43 H new ATOM 0 HE1 PHE A 14 -1.652 0.818 -1.817 1.00 60.21 H new ATOM 0 HE2 PHE A 14 -2.935 4.250 -4.104 1.00 54.35 H new ATOM 0 HZ PHE A 14 -3.376 1.955 -3.223 1.00 62.23 H new ATOM 203 N PHE A 15 0.004 7.162 -1.448 1.00 53.42 N ATOM 204 CA PHE A 15 -1.162 7.985 -1.748 1.00 41.24 C ATOM 205 C PHE A 15 -0.768 8.429 -3.148 1.00 32.54 C ATOM 206 O PHE A 15 0.474 8.414 -3.335 1.00 61.55 O ATOM 207 CB PHE A 15 -1.294 9.170 -0.790 1.00 14.25 C ATOM 208 CG PHE A 15 -2.540 9.987 -0.995 1.00 4.13 C ATOM 209 CD1 PHE A 15 -3.725 9.652 -0.315 1.00 31.44 C ATOM 210 CD2 PHE A 15 -2.531 11.106 -1.845 1.00 15.13 C ATOM 211 CE1 PHE A 15 -4.893 10.446 -0.455 1.00 3.12 C ATOM 212 CE2 PHE A 15 -3.689 11.911 -1.998 1.00 71.34 C ATOM 213 CZ PHE A 15 -4.872 11.580 -1.298 1.00 23.40 C ATOM 0 H PHE A 15 0.844 7.472 -1.937 1.00 53.42 H new ATOM 0 HA PHE A 15 -2.127 7.486 -1.660 1.00 41.24 H new ATOM 0 HB2 PHE A 15 -1.280 8.799 0.235 1.00 14.25 H new ATOM 0 HB3 PHE A 15 -0.424 9.817 -0.907 1.00 14.25 H new ATOM 0 HD1 PHE A 15 -3.746 8.780 0.322 1.00 31.44 H new ATOM 0 HD2 PHE A 15 -1.632 11.356 -2.388 1.00 15.13 H new ATOM 0 HE1 PHE A 15 -5.794 10.185 0.080 1.00 3.12 H new ATOM 0 HE2 PHE A 15 -3.667 12.774 -2.647 1.00 71.34 H new ATOM 0 HZ PHE A 15 -5.756 12.191 -1.407 1.00 23.40 H new