USER MOD reduce.3.24.130724 H: found=0, std=0, add=75, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 75 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 Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 71 N LEU A 7 -17.964 0.337 -2.523 1.00 24.43 N ATOM 72 CA LEU A 7 -16.987 0.029 -3.553 1.00 11.42 C ATOM 73 C LEU A 7 -15.893 1.099 -3.546 1.00 12.31 C ATOM 74 O LEU A 7 -14.739 0.813 -3.861 1.00 51.51 O ATOM 75 CB LEU A 7 -17.673 -0.139 -4.909 1.00 72.52 C ATOM 76 CG LEU A 7 -17.788 -1.575 -5.429 1.00 1.43 C ATOM 77 CD1 LEU A 7 -18.558 -2.455 -4.444 1.00 45.21 C ATOM 78 CD2 LEU A 7 -18.406 -1.603 -6.827 1.00 34.43 C ATOM 0 HA LEU A 7 -16.503 -0.926 -3.347 1.00 11.42 H new ATOM 0 HB2 LEU A 7 -18.676 0.284 -4.842 1.00 72.52 H new ATOM 0 HB3 LEU A 7 -17.127 0.451 -5.646 1.00 72.52 H new ATOM 0 HG LEU A 7 -16.783 -1.990 -5.513 1.00 1.43 H new ATOM 0 HD11 LEU A 7 -18.625 -3.469 -4.838 1.00 45.21 H new ATOM 0 HD12 LEU A 7 -18.037 -2.471 -3.487 1.00 45.21 H new ATOM 0 HD13 LEU A 7 -19.561 -2.053 -4.304 1.00 45.21 H new ATOM 0 HD21 LEU A 7 -18.476 -2.634 -7.173 1.00 34.43 H new ATOM 0 HD22 LEU A 7 -19.403 -1.163 -6.793 1.00 34.43 H new ATOM 0 HD23 LEU A 7 -17.780 -1.032 -7.513 1.00 34.43 H new ATOM 90 N LEU A 8 -16.294 2.309 -3.184 1.00 33.40 N ATOM 91 CA LEU A 8 -15.362 3.422 -3.133 1.00 4.12 C ATOM 92 C LEU A 8 -14.311 3.152 -2.055 1.00 41.43 C ATOM 93 O LEU A 8 -13.254 3.782 -2.041 1.00 32.32 O ATOM 94 CB LEU A 8 -16.113 4.741 -2.942 1.00 15.11 C ATOM 95 CG LEU A 8 -15.886 5.804 -4.021 1.00 44.01 C ATOM 96 CD1 LEU A 8 -14.393 6.043 -4.248 1.00 2.35 C ATOM 97 CD2 LEU A 8 -16.611 5.434 -5.316 1.00 64.04 C ATOM 0 H LEU A 8 -17.252 2.543 -2.923 1.00 33.40 H new ATOM 0 HA LEU A 8 -14.831 3.518 -4.080 1.00 4.12 H new ATOM 0 HB2 LEU A 8 -17.180 4.525 -2.892 1.00 15.11 H new ATOM 0 HB3 LEU A 8 -15.827 5.163 -1.978 1.00 15.11 H new ATOM 0 HG LEU A 8 -16.313 6.744 -3.671 1.00 44.01 H new ATOM 0 HD11 LEU A 8 -14.259 6.802 -5.019 1.00 2.35 H new ATOM 0 HD12 LEU A 8 -13.934 6.383 -3.320 1.00 2.35 H new ATOM 0 HD13 LEU A 8 -13.920 5.114 -4.567 1.00 2.35 H new ATOM 0 HD21 LEU A 8 -16.433 6.205 -6.066 1.00 64.04 H new ATOM 0 HD22 LEU A 8 -16.236 4.478 -5.683 1.00 64.04 H new ATOM 0 HD23 LEU A 8 -17.681 5.354 -5.124 1.00 64.04 H new ATOM 109 N GLY A 9 -14.636 2.215 -1.177 1.00 61.22 N ATOM 110 CA GLY A 9 -13.733 1.853 -0.098 1.00 61.40 C ATOM 111 C GLY A 9 -12.828 0.690 -0.507 1.00 51.05 C ATOM 112 O GLY A 9 -11.828 0.415 0.154 1.00 53.23 O ATOM 0 H GLY A 9 -15.513 1.695 -1.191 1.00 61.22 H new ATOM 0 HA2 GLY A 9 -13.123 2.714 0.175 1.00 61.40 H new ATOM 0 HA3 GLY A 9 -14.309 1.577 0.786 1.00 61.40 H new ATOM 116 N PHE A 10 -13.212 0.037 -1.594 1.00 11.22 N ATOM 117 CA PHE A 10 -12.447 -1.091 -2.099 1.00 62.13 C ATOM 118 C PHE A 10 -11.002 -0.685 -2.396 1.00 34.15 C ATOM 119 O PHE A 10 -10.081 -1.481 -2.222 1.00 24.11 O ATOM 120 CB PHE A 10 -13.117 -1.539 -3.400 1.00 44.31 C ATOM 121 CG PHE A 10 -12.870 -3.007 -3.752 1.00 33.21 C ATOM 122 CD1 PHE A 10 -13.728 -3.966 -3.310 1.00 14.22 C ATOM 123 CD2 PHE A 10 -11.794 -3.353 -4.508 1.00 55.31 C ATOM 124 CE1 PHE A 10 -13.498 -5.328 -3.638 1.00 21.41 C ATOM 125 CE2 PHE A 10 -11.565 -4.716 -4.836 1.00 61.42 C ATOM 126 CZ PHE A 10 -12.423 -5.675 -4.394 1.00 40.11 C ATOM 0 H PHE A 10 -14.043 0.267 -2.139 1.00 11.22 H new ATOM 0 HA PHE A 10 -12.426 -1.889 -1.357 1.00 62.13 H new ATOM 0 HB2 PHE A 10 -14.191 -1.371 -3.321 1.00 44.31 H new ATOM 0 HB3 PHE A 10 -12.756 -0.914 -4.217 1.00 44.31 H new ATOM 0 HD1 PHE A 10 -14.583 -3.691 -2.710 1.00 14.22 H new ATOM 0 HD2 PHE A 10 -11.113 -2.591 -4.859 1.00 55.31 H new ATOM 0 HE1 PHE A 10 -14.178 -6.090 -3.286 1.00 21.41 H new ATOM 0 HE2 PHE A 10 -10.710 -4.991 -5.436 1.00 61.42 H new ATOM 0 HZ PHE A 10 -12.250 -6.711 -4.644 1.00 40.11 H new ATOM 136 N LEU A 11 -10.850 0.555 -2.840 1.00 54.25 N ATOM 137 CA LEU A 11 -9.532 1.076 -3.164 1.00 33.32 C ATOM 138 C LEU A 11 -8.775 1.377 -1.869 1.00 44.01 C ATOM 139 O LEU A 11 -7.604 1.026 -1.734 1.00 20.32 O ATOM 140 CB LEU A 11 -9.648 2.279 -4.102 1.00 21.12 C ATOM 141 CG LEU A 11 -9.971 1.961 -5.564 1.00 52.41 C ATOM 142 CD1 LEU A 11 -8.769 1.324 -6.264 1.00 31.21 C ATOM 143 CD2 LEU A 11 -11.225 1.092 -5.673 1.00 44.51 C ATOM 0 H LEU A 11 -11.616 1.213 -2.983 1.00 54.25 H new ATOM 0 HA LEU A 11 -8.951 0.331 -3.708 1.00 33.32 H new ATOM 0 HB2 LEU A 11 -10.422 2.943 -3.716 1.00 21.12 H new ATOM 0 HB3 LEU A 11 -8.709 2.832 -4.070 1.00 21.12 H new ATOM 0 HG LEU A 11 -10.184 2.898 -6.078 1.00 52.41 H new ATOM 0 HD11 LEU A 11 -9.025 1.108 -7.301 1.00 31.21 H new ATOM 0 HD12 LEU A 11 -7.924 2.012 -6.234 1.00 31.21 H new ATOM 0 HD13 LEU A 11 -8.501 0.398 -5.756 1.00 31.21 H new ATOM 0 HD21 LEU A 11 -11.432 0.881 -6.722 1.00 44.51 H new ATOM 0 HD22 LEU A 11 -11.066 0.155 -5.139 1.00 44.51 H new ATOM 0 HD23 LEU A 11 -12.072 1.620 -5.235 1.00 44.51 H new ATOM 155 N ALA A 12 -9.476 2.024 -0.948 1.00 53.04 N ATOM 156 CA ALA A 12 -8.885 2.376 0.331 1.00 45.31 C ATOM 157 C ALA A 12 -8.212 1.141 0.934 1.00 62.14 C ATOM 158 O ALA A 12 -7.256 1.262 1.700 1.00 34.54 O ATOM 159 CB ALA A 12 -9.961 2.959 1.248 1.00 24.14 C ATOM 0 H ALA A 12 -10.447 2.313 -1.063 1.00 53.04 H new ATOM 0 HA ALA A 12 -8.118 3.140 0.202 1.00 45.31 H new ATOM 0 HB1 ALA A 12 -9.517 3.223 2.208 1.00 24.14 H new ATOM 0 HB2 ALA A 12 -10.387 3.850 0.788 1.00 24.14 H new ATOM 0 HB3 ALA A 12 -10.747 2.220 1.403 1.00 24.14 H new ATOM 165 N ALA A 13 -8.737 -0.019 0.566 1.00 50.41 N ATOM 166 CA ALA A 13 -8.200 -1.274 1.061 1.00 41.53 C ATOM 167 C ALA A 13 -6.748 -1.421 0.598 1.00 33.32 C ATOM 168 O ALA A 13 -5.883 -1.825 1.373 1.00 40.32 O ATOM 169 CB ALA A 13 -9.082 -2.430 0.588 1.00 32.42 C ATOM 0 H ALA A 13 -9.529 -0.115 -0.069 1.00 50.41 H new ATOM 0 HA ALA A 13 -8.202 -1.288 2.151 1.00 41.53 H new ATOM 0 HB1 ALA A 13 -8.678 -3.372 0.960 1.00 32.42 H new ATOM 0 HB2 ALA A 13 -10.095 -2.294 0.968 1.00 32.42 H new ATOM 0 HB3 ALA A 13 -9.103 -2.449 -0.502 1.00 32.42 H new ATOM 175 N GLY A 14 -6.528 -1.085 -0.665 1.00 2.21 N ATOM 176 CA GLY A 14 -5.196 -1.175 -1.241 1.00 23.03 C ATOM 177 C GLY A 14 -4.155 -0.545 -0.314 1.00 14.14 C ATOM 178 O GLY A 14 -3.037 -1.044 -0.202 1.00 53.52 O ATOM 0 H GLY A 14 -7.248 -0.750 -1.305 1.00 2.21 H new ATOM 0 HA2 GLY A 14 -4.943 -2.220 -1.421 1.00 23.03 H new ATOM 0 HA3 GLY A 14 -5.179 -0.672 -2.208 1.00 23.03 H new ATOM 182 N SER A 15 -4.559 0.542 0.326 1.00 21.35 N ATOM 183 CA SER A 15 -3.674 1.246 1.239 1.00 45.20 C ATOM 184 C SER A 15 -3.474 0.422 2.513 1.00 23.33 C ATOM 185 O SER A 15 -2.400 0.447 3.110 1.00 43.24 O ATOM 186 CB SER A 15 -4.226 2.630 1.584 1.00 15.54 C ATOM 187 OG SER A 15 -4.200 3.510 0.463 1.00 35.41 O ATOM 0 H SER A 15 -5.488 0.953 0.231 1.00 21.35 H new ATOM 0 HA SER A 15 -2.711 1.381 0.746 1.00 45.20 H new ATOM 0 HB2 SER A 15 -5.250 2.532 1.944 1.00 15.54 H new ATOM 0 HB3 SER A 15 -3.642 3.061 2.397 1.00 15.54 H new ATOM 0 HG SER A 15 -4.562 4.383 0.724 1.00 35.41 H new ATOM 193 N LYS A 16 -4.528 -0.288 2.891 1.00 3.15 N ATOM 194 CA LYS A 16 -4.482 -1.117 4.084 1.00 13.55 C ATOM 195 C LYS A 16 -3.412 -2.196 3.907 1.00 4.02 C ATOM 196 O LYS A 16 -2.969 -2.801 4.883 1.00 51.13 O ATOM 197 CB LYS A 16 -5.871 -1.674 4.403 1.00 2.42 C ATOM 198 CG LYS A 16 -6.814 -0.562 4.864 1.00 22.15 C ATOM 199 CD LYS A 16 -6.509 -0.146 6.305 1.00 22.14 C ATOM 200 CE LYS A 16 -7.347 -0.953 7.298 1.00 44.43 C ATOM 201 NZ LYS A 16 -7.852 -0.079 8.380 1.00 0.53 N ATOM 0 H LYS A 16 -5.418 -0.306 2.393 1.00 3.15 H new ATOM 0 HA LYS A 16 -4.196 -0.522 4.952 1.00 13.55 H new ATOM 0 HB2 LYS A 16 -6.283 -2.162 3.520 1.00 2.42 H new ATOM 0 HB3 LYS A 16 -5.792 -2.434 5.180 1.00 2.42 H new ATOM 0 HG2 LYS A 16 -6.715 0.300 4.204 1.00 22.15 H new ATOM 0 HG3 LYS A 16 -7.847 -0.903 4.791 1.00 22.15 H new ATOM 0 HD2 LYS A 16 -5.449 -0.294 6.513 1.00 22.14 H new ATOM 0 HD3 LYS A 16 -6.713 0.917 6.431 1.00 22.14 H new ATOM 0 HE2 LYS A 16 -8.184 -1.421 6.780 1.00 44.43 H new ATOM 0 HE3 LYS A 16 -6.745 -1.756 7.722 1.00 44.43 H new ATOM 0 HZ1 LYS A 16 -8.419 -0.643 9.045 1.00 0.53 H new ATOM 0 HZ2 LYS A 16 -7.049 0.348 8.885 1.00 0.53 H new ATOM 0 HZ3 LYS A 16 -8.444 0.673 7.972 1.00 0.53 H new