USER MOD reduce.3.24.130724 H: found=0, std=0, add=112, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 113 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 4 LYS NZ :NH3+ 180:sc= -0.0222 (180deg=-0.0222) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ -128:sc= -0.703 (180deg=-1.87!) USER MOD Single : A 11 SER OG : rot 89:sc= 0.542 USER MOD ----------------------------------------------------------------- ATOM 22 N LEU A 2 8.179 0.418 -0.612 1.00 0.00 N ATOM 23 CA LEU A 2 7.341 1.527 -1.150 1.00 0.00 C ATOM 24 C LEU A 2 6.031 0.970 -1.713 1.00 0.00 C ATOM 25 O LEU A 2 4.957 1.273 -1.231 1.00 0.00 O ATOM 26 CB LEU A 2 8.179 2.156 -2.262 1.00 0.00 C ATOM 27 CG LEU A 2 9.550 2.548 -1.709 1.00 0.00 C ATOM 28 CD1 LEU A 2 10.647 1.990 -2.616 1.00 0.00 C ATOM 29 CD2 LEU A 2 9.658 4.074 -1.658 1.00 0.00 C ATOM 0 HA LEU A 2 7.075 2.254 -0.383 1.00 0.00 H new ATOM 0 HB2 LEU A 2 8.295 1.452 -3.086 1.00 0.00 H new ATOM 0 HB3 LEU A 2 7.672 3.034 -2.662 1.00 0.00 H new ATOM 0 HG LEU A 2 9.668 2.139 -0.706 1.00 0.00 H new ATOM 0 HD11 LEU A 2 11.623 2.270 -2.221 1.00 0.00 H new ATOM 0 HD12 LEU A 2 10.569 0.903 -2.655 1.00 0.00 H new ATOM 0 HD13 LEU A 2 10.531 2.398 -3.620 1.00 0.00 H new ATOM 0 HD21 LEU A 2 10.634 4.357 -1.264 1.00 0.00 H new ATOM 0 HD22 LEU A 2 9.540 4.481 -2.662 1.00 0.00 H new ATOM 0 HD23 LEU A 2 8.877 4.473 -1.011 1.00 0.00 H new ATOM 41 N GLY A 3 6.110 0.154 -2.729 1.00 0.00 N ATOM 42 CA GLY A 3 4.870 -0.422 -3.320 1.00 0.00 C ATOM 43 C GLY A 3 4.086 -1.159 -2.234 1.00 0.00 C ATOM 44 O GLY A 3 2.871 -1.192 -2.246 1.00 0.00 O ATOM 0 H GLY A 3 6.980 -0.138 -3.175 1.00 0.00 H new ATOM 0 HA2 GLY A 3 4.258 0.370 -3.752 1.00 0.00 H new ATOM 0 HA3 GLY A 3 5.124 -1.107 -4.129 1.00 0.00 H new ATOM 48 N LYS A 4 4.770 -1.748 -1.292 1.00 0.00 N ATOM 49 CA LYS A 4 4.063 -2.481 -0.203 1.00 0.00 C ATOM 50 C LYS A 4 3.256 -1.501 0.652 1.00 0.00 C ATOM 51 O LYS A 4 2.213 -1.833 1.178 1.00 0.00 O ATOM 52 CB LYS A 4 5.174 -3.128 0.625 1.00 0.00 C ATOM 53 CG LYS A 4 5.829 -4.249 -0.185 1.00 0.00 C ATOM 54 CD LYS A 4 4.842 -5.408 -0.346 1.00 0.00 C ATOM 55 CE LYS A 4 4.935 -5.964 -1.768 1.00 0.00 C ATOM 56 NZ LYS A 4 3.535 -5.953 -2.276 1.00 0.00 N ATOM 0 H LYS A 4 5.788 -1.754 -1.229 1.00 0.00 H new ATOM 0 HA LYS A 4 3.361 -3.220 -0.588 1.00 0.00 H new ATOM 0 HB2 LYS A 4 5.919 -2.381 0.900 1.00 0.00 H new ATOM 0 HB3 LYS A 4 4.765 -3.527 1.553 1.00 0.00 H new ATOM 0 HG2 LYS A 4 6.131 -3.876 -1.164 1.00 0.00 H new ATOM 0 HG3 LYS A 4 6.733 -4.594 0.317 1.00 0.00 H new ATOM 0 HD2 LYS A 4 5.064 -6.192 0.378 1.00 0.00 H new ATOM 0 HD3 LYS A 4 3.827 -5.066 -0.144 1.00 0.00 H new ATOM 0 HE2 LYS A 4 5.586 -5.350 -2.390 1.00 0.00 H new ATOM 0 HE3 LYS A 4 5.349 -6.972 -1.772 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 3.516 -6.321 -3.248 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 2.940 -6.551 -1.668 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 3.170 -4.979 -2.267 1.00 0.00 H new ATOM 70 N ILE A 5 3.732 -0.297 0.792 1.00 0.00 N ATOM 71 CA ILE A 5 2.994 0.707 1.612 1.00 0.00 C ATOM 72 C ILE A 5 1.761 1.199 0.852 1.00 0.00 C ATOM 73 O ILE A 5 0.652 1.154 1.349 1.00 0.00 O ATOM 74 CB ILE A 5 3.984 1.851 1.827 1.00 0.00 C ATOM 75 CG1 ILE A 5 5.029 1.429 2.862 1.00 0.00 C ATOM 76 CG2 ILE A 5 3.237 3.086 2.332 1.00 0.00 C ATOM 77 CD1 ILE A 5 4.372 1.327 4.239 1.00 0.00 C ATOM 0 H ILE A 5 4.601 0.038 0.375 1.00 0.00 H new ATOM 0 HA ILE A 5 2.643 0.293 2.557 1.00 0.00 H new ATOM 0 HB ILE A 5 4.478 2.087 0.884 1.00 0.00 H new ATOM 0 HG12 ILE A 5 5.465 0.470 2.584 1.00 0.00 H new ATOM 0 HG13 ILE A 5 5.843 2.153 2.889 1.00 0.00 H new ATOM 0 HG21 ILE A 5 3.944 3.901 2.485 1.00 0.00 H new ATOM 0 HG22 ILE A 5 2.491 3.386 1.596 1.00 0.00 H new ATOM 0 HG23 ILE A 5 2.743 2.852 3.275 1.00 0.00 H new ATOM 0 HD11 ILE A 5 5.117 1.026 4.976 1.00 0.00 H new ATOM 0 HD12 ILE A 5 3.957 2.296 4.517 1.00 0.00 H new ATOM 0 HD13 ILE A 5 3.573 0.586 4.207 1.00 0.00 H new ATOM 89 N TRP A 6 1.949 1.664 -0.349 1.00 0.00 N ATOM 90 CA TRP A 6 0.795 2.157 -1.151 1.00 0.00 C ATOM 91 C TRP A 6 -0.250 1.051 -1.308 1.00 0.00 C ATOM 92 O TRP A 6 -1.425 1.311 -1.479 1.00 0.00 O ATOM 93 CB TRP A 6 1.407 2.521 -2.500 1.00 0.00 C ATOM 94 CG TRP A 6 2.610 3.373 -2.275 1.00 0.00 C ATOM 95 CD1 TRP A 6 3.858 3.079 -2.700 1.00 0.00 C ATOM 96 CD2 TRP A 6 2.706 4.639 -1.563 1.00 0.00 C ATOM 97 NE1 TRP A 6 4.714 4.083 -2.295 1.00 0.00 N ATOM 98 CE2 TRP A 6 4.051 5.071 -1.594 1.00 0.00 C ATOM 99 CE3 TRP A 6 1.765 5.445 -0.903 1.00 0.00 C ATOM 100 CZ2 TRP A 6 4.450 6.264 -0.990 1.00 0.00 C ATOM 101 CZ3 TRP A 6 2.161 6.646 -0.293 1.00 0.00 C ATOM 102 CH2 TRP A 6 3.501 7.056 -0.338 1.00 0.00 C ATOM 0 H TRP A 6 2.855 1.725 -0.813 1.00 0.00 H new ATOM 0 HA TRP A 6 0.285 3.001 -0.687 1.00 0.00 H new ATOM 0 HB2 TRP A 6 1.682 1.618 -3.044 1.00 0.00 H new ATOM 0 HB3 TRP A 6 0.679 3.053 -3.112 1.00 0.00 H new ATOM 0 HD1 TRP A 6 4.140 2.202 -3.264 1.00 0.00 H new ATOM 0 HE1 TRP A 6 5.715 4.094 -2.490 1.00 0.00 H new ATOM 0 HE3 TRP A 6 0.730 5.139 -0.864 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 5.484 6.573 -1.026 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 1.429 7.258 0.214 1.00 0.00 H new ATOM 0 HH2 TRP A 6 3.799 7.982 0.130 1.00 0.00 H new ATOM 113 N LYS A 7 0.170 -0.182 -1.247 1.00 0.00 N ATOM 114 CA LYS A 7 -0.797 -1.308 -1.390 1.00 0.00 C ATOM 115 C LYS A 7 -1.613 -1.467 -0.105 1.00 0.00 C ATOM 116 O LYS A 7 -2.721 -1.965 -0.120 1.00 0.00 O ATOM 117 CB LYS A 7 0.068 -2.545 -1.635 1.00 0.00 C ATOM 118 CG LYS A 7 -0.833 -3.761 -1.859 1.00 0.00 C ATOM 119 CD LYS A 7 0.022 -4.956 -2.285 1.00 0.00 C ATOM 120 CE LYS A 7 0.553 -4.728 -3.701 1.00 0.00 C ATOM 121 NZ LYS A 7 -0.505 -5.265 -4.601 1.00 0.00 N ATOM 0 H LYS A 7 1.141 -0.459 -1.104 1.00 0.00 H new ATOM 0 HA LYS A 7 -1.508 -1.143 -2.200 1.00 0.00 H new ATOM 0 HB2 LYS A 7 0.708 -2.388 -2.503 1.00 0.00 H new ATOM 0 HB3 LYS A 7 0.725 -2.718 -0.782 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -1.378 -3.997 -0.945 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -1.576 -3.540 -2.625 1.00 0.00 H new ATOM 0 HD2 LYS A 7 0.852 -5.088 -1.591 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -0.570 -5.870 -2.251 1.00 0.00 H new ATOM 0 HE2 LYS A 7 0.732 -3.669 -3.890 1.00 0.00 H new ATOM 0 HE3 LYS A 7 1.501 -5.244 -3.855 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -0.212 -5.144 -5.592 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -0.649 -6.276 -4.403 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -1.394 -4.751 -4.437 1.00 0.00 H new ATOM 135 N GLY A 8 -1.075 -1.046 1.006 1.00 0.00 N ATOM 136 CA GLY A 8 -1.820 -1.172 2.290 1.00 0.00 C ATOM 137 C GLY A 8 -3.015 -0.217 2.280 1.00 0.00 C ATOM 138 O GLY A 8 -4.041 -0.486 2.875 1.00 0.00 O ATOM 0 H GLY A 8 -0.151 -0.620 1.080 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -2.162 -2.198 2.426 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -1.163 -0.941 3.129 1.00 0.00 H new ATOM 142 N ILE A 9 -2.892 0.893 1.608 1.00 0.00 N ATOM 143 CA ILE A 9 -4.021 1.863 1.557 1.00 0.00 C ATOM 144 C ILE A 9 -5.124 1.338 0.638 1.00 0.00 C ATOM 145 O ILE A 9 -6.297 1.414 0.948 1.00 0.00 O ATOM 146 CB ILE A 9 -3.417 3.149 0.993 1.00 0.00 C ATOM 147 CG1 ILE A 9 -2.547 3.814 2.062 1.00 0.00 C ATOM 148 CG2 ILE A 9 -4.540 4.105 0.583 1.00 0.00 C ATOM 149 CD1 ILE A 9 -3.404 4.144 3.285 1.00 0.00 C ATOM 0 H ILE A 9 -2.058 1.171 1.091 1.00 0.00 H new ATOM 0 HA ILE A 9 -4.473 2.024 2.536 1.00 0.00 H new ATOM 0 HB ILE A 9 -2.807 2.912 0.122 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -1.730 3.150 2.346 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -2.096 4.723 1.665 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -4.109 5.022 0.181 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -5.161 3.632 -0.178 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -5.151 4.343 1.454 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -2.784 4.618 4.046 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -4.205 4.824 2.995 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -3.834 3.226 3.686 1.00 0.00 H new ATOM 161 N LYS A 10 -4.754 0.805 -0.492 1.00 0.00 N ATOM 162 CA LYS A 10 -5.778 0.269 -1.435 1.00 0.00 C ATOM 163 C LYS A 10 -6.339 -1.052 -0.906 1.00 0.00 C ATOM 164 O LYS A 10 -7.481 -1.392 -1.141 1.00 0.00 O ATOM 165 CB LYS A 10 -5.030 0.047 -2.750 1.00 0.00 C ATOM 166 CG LYS A 10 -4.029 -1.097 -2.581 1.00 0.00 C ATOM 167 CD LYS A 10 -3.280 -1.320 -3.897 1.00 0.00 C ATOM 168 CE LYS A 10 -4.283 -1.394 -5.049 1.00 0.00 C ATOM 169 NZ LYS A 10 -4.300 -0.024 -5.634 1.00 0.00 N ATOM 0 H LYS A 10 -3.787 0.717 -0.805 1.00 0.00 H new ATOM 0 HA LYS A 10 -6.622 0.947 -1.558 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -5.736 -0.188 -3.547 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -4.510 0.959 -3.043 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -3.323 -0.862 -1.784 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -4.549 -2.009 -2.287 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -2.573 -0.508 -4.068 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -2.700 -2.242 -3.846 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -3.980 -2.135 -5.789 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -5.272 -1.684 -4.693 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -5.281 0.315 -5.695 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -3.748 0.618 -5.030 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -3.883 -0.048 -6.586 1.00 0.00 H new ATOM 183 N SER A 11 -5.544 -1.797 -0.189 1.00 0.00 N ATOM 184 CA SER A 11 -6.030 -3.095 0.359 1.00 0.00 C ATOM 185 C SER A 11 -6.948 -2.845 1.558 1.00 0.00 C ATOM 186 O SER A 11 -7.753 -3.679 1.922 1.00 0.00 O ATOM 187 CB SER A 11 -4.768 -3.839 0.794 1.00 0.00 C ATOM 188 OG SER A 11 -4.120 -4.374 -0.352 1.00 0.00 O ATOM 0 H SER A 11 -4.578 -1.563 0.041 1.00 0.00 H new ATOM 0 HA SER A 11 -6.605 -3.665 -0.370 1.00 0.00 H new ATOM 0 HB2 SER A 11 -4.097 -3.162 1.323 1.00 0.00 H new ATOM 0 HB3 SER A 11 -5.025 -4.640 1.488 1.00 0.00 H new ATOM 0 HG SER A 11 -3.490 -3.714 -0.710 1.00 0.00 H new ATOM 194 N LEU A 12 -6.834 -1.699 2.172 1.00 0.00 N ATOM 195 CA LEU A 12 -7.700 -1.391 3.345 1.00 0.00 C ATOM 196 C LEU A 12 -9.081 -0.928 2.871 1.00 0.00 C ATOM 197 O LEU A 12 -10.052 -0.994 3.597 1.00 0.00 O ATOM 198 CB LEU A 12 -6.977 -0.262 4.084 1.00 0.00 C ATOM 199 CG LEU A 12 -7.505 -0.158 5.517 1.00 0.00 C ATOM 200 CD1 LEU A 12 -8.950 0.342 5.496 1.00 0.00 C ATOM 201 CD2 LEU A 12 -7.453 -1.536 6.182 1.00 0.00 C ATOM 0 H LEU A 12 -6.178 -0.962 1.912 1.00 0.00 H new ATOM 0 HA LEU A 12 -7.858 -2.259 3.985 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -5.904 -0.451 4.095 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -7.129 0.682 3.561 1.00 0.00 H new ATOM 0 HG LEU A 12 -6.887 0.542 6.080 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -9.324 0.415 6.517 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -8.989 1.324 5.024 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -9.568 -0.356 4.932 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -7.829 -1.462 7.202 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -8.070 -2.236 5.618 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -6.423 -1.893 6.200 1.00 0.00 H new ATOM 213 N PHE A 13 -9.173 -0.459 1.655 1.00 0.00 N ATOM 214 CA PHE A 13 -10.490 0.008 1.132 1.00 0.00 C ATOM 215 C PHE A 13 -11.599 -0.963 1.547 1.00 0.00 C ATOM 216 O PHE A 13 -11.343 -2.113 1.842 1.00 0.00 O ATOM 217 CB PHE A 13 -10.329 0.019 -0.388 1.00 0.00 C ATOM 218 CG PHE A 13 -10.374 1.443 -0.890 1.00 0.00 C ATOM 219 CD1 PHE A 13 -11.429 2.284 -0.517 1.00 0.00 C ATOM 220 CD2 PHE A 13 -9.361 1.922 -1.730 1.00 0.00 C ATOM 221 CE1 PHE A 13 -11.471 3.603 -0.982 1.00 0.00 C ATOM 222 CE2 PHE A 13 -9.403 3.241 -2.195 1.00 0.00 C ATOM 223 CZ PHE A 13 -10.458 4.081 -1.821 1.00 0.00 C ATOM 0 H PHE A 13 -8.394 -0.379 1.002 1.00 0.00 H new ATOM 0 HA PHE A 13 -10.765 0.988 1.521 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -9.384 -0.446 -0.667 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -11.122 -0.567 -0.852 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -12.211 1.915 0.130 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -8.547 1.273 -2.019 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -12.285 4.252 -0.694 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -8.622 3.611 -2.842 1.00 0.00 H new ATOM 0 HZ PHE A 13 -10.490 5.099 -2.180 1.00 0.00 H new