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= -0.285 (180deg=-0.285) USER MOD Single : A 4 SER OG : rot 180:sc= 0.153 USER MOD Single : A 5 LYS NZ :NH3+ 169:sc= 1.07 (180deg=0.846) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 13 ASN : amide:sc= 0.22 K(o=0.22,f=-5.4!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 2.433 -0.218 1.018 1.00 44.32 N ATOM 2 CA GLY A 1 2.183 -0.009 -0.401 1.00 73.04 C ATOM 3 C GLY A 1 3.435 0.614 -0.993 1.00 24.32 C ATOM 4 O GLY A 1 4.529 0.119 -0.761 1.00 73.41 O ATOM 0 H2 GLY A 1 1.594 -0.645 1.459 1.00 44.32 H new ATOM 0 HA2 GLY A 1 1.954 -0.954 -0.894 1.00 73.04 H new ATOM 0 HA3 GLY A 1 1.323 0.644 -0.548 1.00 73.04 H new ATOM 8 N PHE A 2 3.300 1.711 -1.721 1.00 11.11 N ATOM 9 CA PHE A 2 4.462 2.369 -2.308 1.00 14.50 C ATOM 10 C PHE A 2 4.458 3.854 -1.956 1.00 72.10 C ATOM 11 O PHE A 2 4.049 4.687 -2.758 1.00 34.23 O ATOM 12 CB PHE A 2 4.458 2.143 -3.826 1.00 73.53 C ATOM 13 CG PHE A 2 4.325 0.690 -4.226 1.00 32.13 C ATOM 14 CD1 PHE A 2 5.424 -0.185 -4.145 1.00 30.31 C ATOM 15 CD2 PHE A 2 3.091 0.188 -4.687 1.00 12.42 C ATOM 16 CE1 PHE A 2 5.301 -1.549 -4.530 1.00 51.11 C ATOM 17 CE2 PHE A 2 2.950 -1.176 -5.061 1.00 23.11 C ATOM 18 CZ PHE A 2 4.061 -2.044 -4.985 1.00 2.35 C ATOM 0 H PHE A 2 2.408 2.163 -1.920 1.00 11.11 H new ATOM 0 HA PHE A 2 5.378 1.941 -1.901 1.00 14.50 H new ATOM 0 HB2 PHE A 2 3.636 2.708 -4.266 1.00 73.53 H new ATOM 0 HB3 PHE A 2 5.381 2.543 -4.246 1.00 73.53 H new ATOM 0 HD1 PHE A 2 6.373 0.184 -3.786 1.00 30.31 H new ATOM 0 HD2 PHE A 2 2.240 0.850 -4.757 1.00 12.42 H new ATOM 0 HE1 PHE A 2 6.157 -2.205 -4.474 1.00 51.11 H new ATOM 0 HE2 PHE A 2 1.995 -1.548 -5.403 1.00 23.11 H new ATOM 0 HZ PHE A 2 3.962 -3.080 -5.273 1.00 2.35 H new ATOM 28 N GLY A 3 4.859 4.207 -0.743 1.00 3.32 N ATOM 29 CA GLY A 3 4.993 5.618 -0.411 1.00 73.40 C ATOM 30 C GLY A 3 5.320 5.893 1.041 1.00 23.13 C ATOM 31 O GLY A 3 5.455 4.978 1.844 1.00 41.43 O ATOM 0 H GLY A 3 5.091 3.557 0.008 1.00 3.32 H new ATOM 0 HA2 GLY A 3 5.774 6.052 -1.035 1.00 73.40 H new ATOM 0 HA3 GLY A 3 4.063 6.128 -0.664 1.00 73.40 H new ATOM 35 N SER A 4 5.474 7.162 1.382 1.00 23.11 N ATOM 36 CA SER A 4 5.788 7.578 2.739 1.00 61.21 C ATOM 37 C SER A 4 4.501 7.738 3.538 1.00 64.32 C ATOM 38 O SER A 4 3.721 8.666 3.302 1.00 21.42 O ATOM 39 CB SER A 4 6.502 8.920 2.644 1.00 12.24 C ATOM 40 OG SER A 4 6.112 9.534 1.421 1.00 64.01 O ATOM 0 H SER A 4 5.384 7.935 0.723 1.00 23.11 H new ATOM 0 HA SER A 4 6.414 6.838 3.237 1.00 61.21 H new ATOM 0 HB2 SER A 4 6.239 9.554 3.491 1.00 12.24 H new ATOM 0 HB3 SER A 4 7.583 8.781 2.674 1.00 12.24 H new ATOM 0 HG SER A 4 6.557 10.403 1.335 1.00 64.01 H new ATOM 46 N LYS A 5 4.273 6.813 4.459 1.00 53.45 N ATOM 47 CA LYS A 5 3.130 6.798 5.378 1.00 53.12 C ATOM 48 C LYS A 5 3.546 5.683 6.321 1.00 40.44 C ATOM 49 O LYS A 5 4.562 5.049 6.030 1.00 13.44 O ATOM 50 CB LYS A 5 1.842 6.431 4.633 1.00 64.12 C ATOM 51 CG LYS A 5 0.780 7.527 4.697 1.00 65.51 C ATOM 52 CD LYS A 5 -0.277 7.367 3.623 1.00 73.23 C ATOM 53 CE LYS A 5 0.013 8.277 2.439 1.00 31.35 C ATOM 54 NZ LYS A 5 1.298 7.984 1.711 1.00 12.20 N ATOM 0 H LYS A 5 4.899 6.020 4.597 1.00 53.45 H new ATOM 0 HA LYS A 5 2.920 7.751 5.864 1.00 53.12 H new ATOM 0 HB2 LYS A 5 2.079 6.224 3.590 1.00 64.12 H new ATOM 0 HB3 LYS A 5 1.434 5.513 5.055 1.00 64.12 H new ATOM 0 HG2 LYS A 5 0.304 7.512 5.677 1.00 65.51 H new ATOM 0 HG3 LYS A 5 1.259 8.500 4.590 1.00 65.51 H new ATOM 0 HD2 LYS A 5 -0.310 6.329 3.290 1.00 73.23 H new ATOM 0 HD3 LYS A 5 -1.259 7.601 4.035 1.00 73.23 H new ATOM 0 HE2 LYS A 5 -0.813 8.202 1.732 1.00 31.35 H new ATOM 0 HE3 LYS A 5 0.039 9.308 2.791 1.00 31.35 H new ATOM 0 HZ1 LYS A 5 1.323 8.521 0.821 1.00 12.20 H new ATOM 0 HZ2 LYS A 5 2.105 8.262 2.305 1.00 12.20 H new ATOM 0 HZ3 LYS A 5 1.355 6.967 1.503 1.00 12.20 H new ATOM 68 N PRO A 6 2.800 5.410 7.410 1.00 62.32 N ATOM 69 CA PRO A 6 3.150 4.200 8.162 1.00 63.34 C ATOM 70 C PRO A 6 2.788 2.904 7.411 1.00 70.54 C ATOM 71 O PRO A 6 2.682 2.871 6.180 1.00 42.50 O ATOM 72 CB PRO A 6 2.365 4.397 9.469 1.00 0.44 C ATOM 73 CG PRO A 6 1.154 5.078 9.042 1.00 34.15 C ATOM 74 CD PRO A 6 1.632 6.076 8.027 1.00 20.15 C ATOM 0 HA PRO A 6 4.221 4.078 8.325 1.00 63.34 H new ATOM 0 HB2 PRO A 6 2.141 3.445 9.949 1.00 0.44 H new ATOM 0 HB3 PRO A 6 2.927 4.992 10.188 1.00 0.44 H new ATOM 0 HG2 PRO A 6 0.437 4.381 8.608 1.00 34.15 H new ATOM 0 HG3 PRO A 6 0.656 5.568 9.879 1.00 34.15 H new ATOM 0 HD2 PRO A 6 0.861 6.299 7.289 1.00 20.15 H new ATOM 0 HD3 PRO A 6 1.909 7.021 8.493 1.00 20.15 H new ATOM 82 N LEU A 7 2.641 1.829 8.172 1.00 22.32 N ATOM 83 CA LEU A 7 2.558 0.469 7.649 1.00 61.13 C ATOM 84 C LEU A 7 1.569 0.178 6.522 1.00 1.42 C ATOM 85 O LEU A 7 0.462 0.711 6.419 1.00 75.24 O ATOM 86 CB LEU A 7 2.300 -0.509 8.800 1.00 13.04 C ATOM 87 CG LEU A 7 3.347 -0.558 9.926 1.00 53.13 C ATOM 88 CD1 LEU A 7 2.859 -1.462 11.052 1.00 21.24 C ATOM 89 CD2 LEU A 7 4.705 -1.041 9.416 1.00 31.32 C ATOM 0 H LEU A 7 2.575 1.876 9.189 1.00 22.32 H new ATOM 0 HA LEU A 7 3.530 0.337 7.173 1.00 61.13 H new ATOM 0 HB2 LEU A 7 1.336 -0.261 9.245 1.00 13.04 H new ATOM 0 HB3 LEU A 7 2.209 -1.510 8.379 1.00 13.04 H new ATOM 0 HG LEU A 7 3.477 0.456 10.304 1.00 53.13 H new ATOM 0 HD11 LEU A 7 3.606 -1.491 11.845 1.00 21.24 H new ATOM 0 HD12 LEU A 7 1.922 -1.073 11.450 1.00 21.24 H new ATOM 0 HD13 LEU A 7 2.699 -2.469 10.667 1.00 21.24 H new ATOM 0 HD21 LEU A 7 5.417 -1.062 10.241 1.00 31.32 H new ATOM 0 HD22 LEU A 7 4.602 -2.043 9.000 1.00 31.32 H new ATOM 0 HD23 LEU A 7 5.065 -0.363 8.643 1.00 31.32 H new ATOM 101 N ASP A 8 2.044 -0.734 5.675 1.00 43.41 N ATOM 102 CA ASP A 8 1.424 -1.253 4.463 1.00 43.13 C ATOM 103 C ASP A 8 1.674 -2.748 4.446 1.00 72.23 C ATOM 104 O ASP A 8 2.679 -3.179 4.975 1.00 31.42 O ATOM 105 CB ASP A 8 2.188 -0.584 3.323 1.00 44.25 C ATOM 106 CG ASP A 8 1.605 -0.711 1.951 1.00 3.44 C ATOM 107 OD1 ASP A 8 0.526 -1.213 1.730 1.00 22.33 O ATOM 0 H ASP A 8 2.954 -1.165 5.837 1.00 43.41 H new ATOM 0 HA ASP A 8 0.353 -1.065 4.390 1.00 43.13 H new ATOM 0 HB2 ASP A 8 2.282 0.477 3.555 1.00 44.25 H new ATOM 0 HB3 ASP A 8 3.197 -0.997 3.302 1.00 44.25 H new ATOM 112 N SER A 9 1.048 -3.485 3.515 1.00 42.15 N ATOM 113 CA SER A 9 1.455 -4.854 3.173 1.00 51.54 C ATOM 114 C SER A 9 2.832 -4.920 2.513 1.00 44.41 C ATOM 115 O SER A 9 3.546 -5.907 2.632 1.00 22.21 O ATOM 116 CB SER A 9 0.423 -5.449 2.218 1.00 74.51 C ATOM 117 OG SER A 9 -0.868 -5.222 2.758 1.00 20.34 O ATOM 0 H SER A 9 0.247 -3.148 2.980 1.00 42.15 H new ATOM 0 HA SER A 9 1.514 -5.418 4.104 1.00 51.54 H new ATOM 0 HB2 SER A 9 0.508 -4.990 1.233 1.00 74.51 H new ATOM 0 HB3 SER A 9 0.598 -6.517 2.088 1.00 74.51 H new ATOM 0 HG SER A 9 -1.545 -5.596 2.156 1.00 20.34 H new ATOM 123 N PHE A 10 3.203 -3.838 1.845 1.00 42.43 N ATOM 124 CA PHE A 10 4.510 -3.700 1.200 1.00 62.53 C ATOM 125 C PHE A 10 5.361 -2.699 2.008 1.00 12.15 C ATOM 126 O PHE A 10 6.084 -1.861 1.486 1.00 30.31 O ATOM 127 CB PHE A 10 4.302 -3.308 -0.269 1.00 43.50 C ATOM 128 CG PHE A 10 5.464 -3.652 -1.168 1.00 33.44 C ATOM 129 CD1 PHE A 10 5.567 -4.938 -1.729 1.00 23.32 C ATOM 130 CD2 PHE A 10 6.448 -2.696 -1.471 1.00 52.13 C ATOM 131 CE1 PHE A 10 6.653 -5.276 -2.581 1.00 51.23 C ATOM 132 CE2 PHE A 10 7.547 -3.020 -2.305 1.00 11.43 C ATOM 133 CZ PHE A 10 7.647 -4.313 -2.868 1.00 52.13 C ATOM 0 H PHE A 10 2.603 -3.021 1.732 1.00 42.43 H new ATOM 0 HA PHE A 10 5.063 -4.639 1.192 1.00 62.53 H new ATOM 0 HB2 PHE A 10 3.407 -3.805 -0.643 1.00 43.50 H new ATOM 0 HB3 PHE A 10 4.118 -2.235 -0.325 1.00 43.50 H new ATOM 0 HD1 PHE A 10 4.811 -5.678 -1.509 1.00 23.32 H new ATOM 0 HD2 PHE A 10 6.366 -1.700 -1.062 1.00 52.13 H new ATOM 0 HE1 PHE A 10 6.719 -6.266 -3.008 1.00 51.23 H new ATOM 0 HE2 PHE A 10 8.307 -2.280 -2.510 1.00 11.43 H new ATOM 0 HZ PHE A 10 8.477 -4.563 -3.513 1.00 52.13 H new ATOM 143 N GLY A 11 5.238 -2.752 3.325 1.00 4.14 N ATOM 144 CA GLY A 11 6.060 -1.920 4.192 1.00 61.32 C ATOM 145 C GLY A 11 5.541 -0.533 4.529 1.00 34.44 C ATOM 146 O GLY A 11 5.086 -0.359 5.652 1.00 51.15 O ATOM 0 H GLY A 11 4.581 -3.359 3.816 1.00 4.14 H new ATOM 0 HA2 GLY A 11 6.214 -2.458 5.127 1.00 61.32 H new ATOM 0 HA3 GLY A 11 7.038 -1.809 3.723 1.00 61.32 H new ATOM 150 N LEU A 12 5.582 0.437 3.621 1.00 14.22 N ATOM 151 CA LEU A 12 5.153 1.820 3.910 1.00 5.31 C ATOM 152 C LEU A 12 4.181 2.303 2.820 1.00 32.45 C ATOM 153 O LEU A 12 4.340 1.929 1.663 1.00 14.34 O ATOM 154 CB LEU A 12 6.381 2.737 3.978 1.00 71.33 C ATOM 155 CG LEU A 12 7.486 2.459 5.014 1.00 22.42 C ATOM 156 CD1 LEU A 12 8.653 3.429 4.782 1.00 32.11 C ATOM 157 CD2 LEU A 12 7.009 2.578 6.466 1.00 3.32 C ATOM 0 H LEU A 12 5.910 0.298 2.665 1.00 14.22 H new ATOM 0 HA LEU A 12 4.640 1.848 4.871 1.00 5.31 H new ATOM 0 HB2 LEU A 12 6.848 2.728 2.993 1.00 71.33 H new ATOM 0 HB3 LEU A 12 6.021 3.751 4.151 1.00 71.33 H new ATOM 0 HG LEU A 12 7.798 1.425 4.871 1.00 22.42 H new ATOM 0 HD11 LEU A 12 9.438 3.236 5.513 1.00 32.11 H new ATOM 0 HD12 LEU A 12 9.050 3.286 3.777 1.00 32.11 H new ATOM 0 HD13 LEU A 12 8.301 4.455 4.891 1.00 32.11 H new ATOM 0 HD21 LEU A 12 7.840 2.369 7.140 1.00 3.32 H new ATOM 0 HD22 LEU A 12 6.641 3.588 6.646 1.00 3.32 H new ATOM 0 HD23 LEU A 12 6.207 1.862 6.645 1.00 3.32 H new ATOM 169 N ASN A 13 3.105 2.992 3.183 1.00 34.14 N ATOM 170 CA ASN A 13 1.929 3.090 2.294 1.00 53.41 C ATOM 171 C ASN A 13 1.854 4.211 1.243 1.00 54.34 C ATOM 172 O ASN A 13 2.411 5.294 1.409 1.00 10.32 O ATOM 173 CB ASN A 13 0.657 3.081 3.151 1.00 33.14 C ATOM 174 CG ASN A 13 -0.384 2.115 2.631 1.00 72.24 C ATOM 175 OD1 ASN A 13 -0.598 2.000 1.436 1.00 12.21 O ATOM 176 ND2 ASN A 13 -0.999 1.378 3.515 1.00 42.02 N ATOM 0 H ASN A 13 3.012 3.487 4.070 1.00 34.14 H new ATOM 0 HA ASN A 13 2.039 2.213 1.656 1.00 53.41 H new ATOM 0 HB2 ASN A 13 0.915 2.815 4.176 1.00 33.14 H new ATOM 0 HB3 ASN A 13 0.234 4.085 3.179 1.00 33.14 H new ATOM 0 HD21 ASN A 13 -1.681 0.682 3.213 1.00 42.02 H new ATOM 0 HD22 ASN A 13 -0.798 1.498 4.508 1.00 42.02 H new ATOM 183 N PHE A 14 1.124 3.958 0.165 1.00 10.10 N ATOM 184 CA PHE A 14 1.000 4.895 -0.957 1.00 52.04 C ATOM 185 C PHE A 14 -0.022 5.987 -0.641 1.00 40.03 C ATOM 186 O PHE A 14 -0.664 5.947 0.408 1.00 42.30 O ATOM 187 CB PHE A 14 0.583 4.160 -2.242 1.00 41.35 C ATOM 188 CG PHE A 14 -0.827 3.619 -2.221 1.00 21.30 C ATOM 189 CD1 PHE A 14 -1.115 2.361 -1.657 1.00 23.32 C ATOM 190 CD2 PHE A 14 -1.874 4.350 -2.815 1.00 20.55 C ATOM 191 CE1 PHE A 14 -2.433 1.840 -1.676 1.00 53.24 C ATOM 192 CE2 PHE A 14 -3.194 3.848 -2.836 1.00 60.33 C ATOM 193 CZ PHE A 14 -3.475 2.583 -2.277 1.00 74.24 C ATOM 0 H PHE A 14 0.596 3.094 0.038 1.00 10.10 H new ATOM 0 HA PHE A 14 1.976 5.354 -1.112 1.00 52.04 H new ATOM 0 HB2 PHE A 14 0.685 4.842 -3.086 1.00 41.35 H new ATOM 0 HB3 PHE A 14 1.274 3.334 -2.414 1.00 41.35 H new ATOM 0 HD1 PHE A 14 -0.321 1.786 -1.204 1.00 23.32 H new ATOM 0 HD2 PHE A 14 -1.664 5.311 -3.262 1.00 20.55 H new ATOM 0 HE1 PHE A 14 -2.641 0.878 -1.232 1.00 53.24 H new ATOM 0 HE2 PHE A 14 -3.987 4.432 -3.279 1.00 60.33 H new ATOM 0 HZ PHE A 14 -4.479 2.185 -2.308 1.00 74.24 H new ATOM 203 N PHE A 15 -0.174 6.939 -1.549 1.00 13.50 N ATOM 204 CA PHE A 15 -1.279 7.892 -1.565 1.00 64.53 C ATOM 205 C PHE A 15 -1.538 7.909 -3.064 1.00 41.10 C ATOM 206 O PHE A 15 -0.503 7.694 -3.741 1.00 32.50 O ATOM 207 CB PHE A 15 -0.873 9.280 -1.064 1.00 2.32 C ATOM 208 CG PHE A 15 -2.040 10.206 -0.854 1.00 24.12 C ATOM 209 CD1 PHE A 15 -2.728 10.218 0.374 1.00 21.43 C ATOM 210 CD2 PHE A 15 -2.461 11.064 -1.882 1.00 51.01 C ATOM 211 CE1 PHE A 15 -3.820 11.098 0.588 1.00 62.30 C ATOM 212 CE2 PHE A 15 -3.552 11.952 -1.687 1.00 0.35 C ATOM 213 CZ PHE A 15 -4.227 11.972 -0.444 1.00 22.14 C ATOM 0 H PHE A 15 0.484 7.076 -2.316 1.00 13.50 H new ATOM 0 HA PHE A 15 -2.122 7.630 -0.925 1.00 64.53 H new ATOM 0 HB2 PHE A 15 -0.329 9.174 -0.125 1.00 2.32 H new ATOM 0 HB3 PHE A 15 -0.186 9.730 -1.781 1.00 2.32 H new ATOM 0 HD1 PHE A 15 -2.421 9.548 1.164 1.00 21.43 H new ATOM 0 HD2 PHE A 15 -1.949 11.049 -2.833 1.00 51.01 H new ATOM 0 HE1 PHE A 15 -4.338 11.100 1.536 1.00 62.30 H new ATOM 0 HE2 PHE A 15 -3.865 12.609 -2.485 1.00 0.35 H new ATOM 0 HZ PHE A 15 -5.050 12.653 -0.285 1.00 22.14 H new TER 223 PHE A 15