USER MOD reduce.3.24.130724 H: found=0, std=0, add=112, rem=0, adj=1 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 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 SER OG : rot 75:sc= 0.75 USER MOD ----------------------------------------------------------------- ATOM 22 N LEU A 2 8.239 0.518 -1.093 1.00 0.00 N ATOM 23 CA LEU A 2 7.251 1.625 -1.247 1.00 0.00 C ATOM 24 C LEU A 2 5.911 1.067 -1.732 1.00 0.00 C ATOM 25 O LEU A 2 4.875 1.319 -1.150 1.00 0.00 O ATOM 26 CB LEU A 2 7.857 2.555 -2.299 1.00 0.00 C ATOM 27 CG LEU A 2 9.339 2.780 -1.989 1.00 0.00 C ATOM 28 CD1 LEU A 2 10.192 2.167 -3.102 1.00 0.00 C ATOM 29 CD2 LEU A 2 9.617 4.282 -1.903 1.00 0.00 C ATOM 0 HA LEU A 2 7.060 2.144 -0.308 1.00 0.00 H new ATOM 0 HB2 LEU A 2 7.744 2.120 -3.292 1.00 0.00 H new ATOM 0 HB3 LEU A 2 7.327 3.508 -2.306 1.00 0.00 H new ATOM 0 HG LEU A 2 9.588 2.308 -1.039 1.00 0.00 H new ATOM 0 HD11 LEU A 2 11.247 2.327 -2.882 1.00 0.00 H new ATOM 0 HD12 LEU A 2 9.993 1.097 -3.166 1.00 0.00 H new ATOM 0 HD13 LEU A 2 9.944 2.640 -4.052 1.00 0.00 H new ATOM 0 HD21 LEU A 2 10.672 4.445 -1.682 1.00 0.00 H new ATOM 0 HD22 LEU A 2 9.368 4.753 -2.854 1.00 0.00 H new ATOM 0 HD23 LEU A 2 9.009 4.720 -1.111 1.00 0.00 H new ATOM 41 N GLY A 3 5.923 0.308 -2.794 1.00 0.00 N ATOM 42 CA GLY A 3 4.649 -0.266 -3.313 1.00 0.00 C ATOM 43 C GLY A 3 3.958 -1.058 -2.203 1.00 0.00 C ATOM 44 O GLY A 3 2.752 -1.196 -2.183 1.00 0.00 O ATOM 0 H GLY A 3 6.759 0.061 -3.324 1.00 0.00 H new ATOM 0 HA2 GLY A 3 3.996 0.532 -3.666 1.00 0.00 H new ATOM 0 HA3 GLY A 3 4.850 -0.914 -4.166 1.00 0.00 H new ATOM 48 N LYS A 4 4.714 -1.580 -1.275 1.00 0.00 N ATOM 49 CA LYS A 4 4.100 -2.363 -0.166 1.00 0.00 C ATOM 50 C LYS A 4 3.270 -1.442 0.733 1.00 0.00 C ATOM 51 O LYS A 4 2.241 -1.826 1.250 1.00 0.00 O ATOM 52 CB LYS A 4 5.281 -2.947 0.609 1.00 0.00 C ATOM 53 CG LYS A 4 6.075 -3.887 -0.301 1.00 0.00 C ATOM 54 CD LYS A 4 5.386 -5.253 -0.350 1.00 0.00 C ATOM 55 CE LYS A 4 5.503 -5.833 -1.761 1.00 0.00 C ATOM 56 NZ LYS A 4 4.200 -5.523 -2.414 1.00 0.00 N ATOM 0 H LYS A 4 5.730 -1.498 -1.238 1.00 0.00 H new ATOM 0 HA LYS A 4 3.429 -3.141 -0.531 1.00 0.00 H new ATOM 0 HB2 LYS A 4 5.924 -2.145 0.971 1.00 0.00 H new ATOM 0 HB3 LYS A 4 4.923 -3.488 1.485 1.00 0.00 H new ATOM 0 HG2 LYS A 4 6.144 -3.467 -1.304 1.00 0.00 H new ATOM 0 HG3 LYS A 4 7.094 -3.995 0.070 1.00 0.00 H new ATOM 0 HD2 LYS A 4 5.844 -5.929 0.372 1.00 0.00 H new ATOM 0 HD3 LYS A 4 4.337 -5.153 -0.072 1.00 0.00 H new ATOM 0 HE2 LYS A 4 6.334 -5.384 -2.305 1.00 0.00 H new ATOM 0 HE3 LYS A 4 5.685 -6.907 -1.732 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 4.203 -5.890 -3.387 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 3.428 -5.969 -1.878 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 4.058 -4.493 -2.433 1.00 0.00 H new ATOM 70 N ILE A 5 3.711 -0.230 0.917 1.00 0.00 N ATOM 71 CA ILE A 5 2.949 0.718 1.779 1.00 0.00 C ATOM 72 C ILE A 5 1.695 1.200 1.050 1.00 0.00 C ATOM 73 O ILE A 5 0.598 1.137 1.569 1.00 0.00 O ATOM 74 CB ILE A 5 3.906 1.885 2.030 1.00 0.00 C ATOM 75 CG1 ILE A 5 4.997 1.448 3.012 1.00 0.00 C ATOM 76 CG2 ILE A 5 3.131 3.062 2.623 1.00 0.00 C ATOM 77 CD1 ILE A 5 6.092 2.514 3.064 1.00 0.00 C ATOM 0 H ILE A 5 4.566 0.146 0.508 1.00 0.00 H new ATOM 0 HA ILE A 5 2.619 0.256 2.710 1.00 0.00 H new ATOM 0 HB ILE A 5 4.363 2.188 1.088 1.00 0.00 H new ATOM 0 HG12 ILE A 5 4.570 1.301 4.004 1.00 0.00 H new ATOM 0 HG13 ILE A 5 5.419 0.492 2.701 1.00 0.00 H new ATOM 0 HG21 ILE A 5 3.813 3.893 2.802 1.00 0.00 H new ATOM 0 HG22 ILE A 5 2.353 3.374 1.926 1.00 0.00 H new ATOM 0 HG23 ILE A 5 2.674 2.759 3.565 1.00 0.00 H new ATOM 0 HD11 ILE A 5 6.869 2.204 3.763 1.00 0.00 H new ATOM 0 HD12 ILE A 5 6.525 2.639 2.072 1.00 0.00 H new ATOM 0 HD13 ILE A 5 5.663 3.460 3.395 1.00 0.00 H new ATOM 89 N TRP A 6 1.851 1.682 -0.148 1.00 0.00 N ATOM 90 CA TRP A 6 0.676 2.170 -0.921 1.00 0.00 C ATOM 91 C TRP A 6 -0.343 1.042 -1.102 1.00 0.00 C ATOM 92 O TRP A 6 -1.534 1.271 -1.177 1.00 0.00 O ATOM 93 CB TRP A 6 1.259 2.591 -2.267 1.00 0.00 C ATOM 94 CG TRP A 6 2.457 3.450 -2.033 1.00 0.00 C ATOM 95 CD1 TRP A 6 3.701 3.181 -2.485 1.00 0.00 C ATOM 96 CD2 TRP A 6 2.551 4.694 -1.285 1.00 0.00 C ATOM 97 NE1 TRP A 6 4.553 4.183 -2.064 1.00 0.00 N ATOM 98 CE2 TRP A 6 3.891 5.142 -1.324 1.00 0.00 C ATOM 99 CE3 TRP A 6 1.612 5.470 -0.588 1.00 0.00 C ATOM 100 CZ2 TRP A 6 4.287 6.321 -0.691 1.00 0.00 C ATOM 101 CZ3 TRP A 6 2.003 6.658 0.051 1.00 0.00 C ATOM 102 CH2 TRP A 6 3.339 7.083 -0.001 1.00 0.00 C ATOM 0 H TRP A 6 2.747 1.760 -0.629 1.00 0.00 H new ATOM 0 HA TRP A 6 0.153 2.986 -0.423 1.00 0.00 H new ATOM 0 HB2 TRP A 6 1.535 1.712 -2.849 1.00 0.00 H new ATOM 0 HB3 TRP A 6 0.513 3.135 -2.846 1.00 0.00 H new ATOM 0 HD1 TRP A 6 3.983 2.324 -3.078 1.00 0.00 H new ATOM 0 HE1 TRP A 6 5.551 4.211 -2.274 1.00 0.00 H new ATOM 0 HE3 TRP A 6 0.581 5.151 -0.543 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 5.317 6.642 -0.734 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 1.272 7.247 0.585 1.00 0.00 H new ATOM 0 HH2 TRP A 6 3.635 7.998 0.491 1.00 0.00 H new ATOM 113 N LYS A 7 0.120 -0.175 -1.172 1.00 0.00 N ATOM 114 CA LYS A 7 -0.817 -1.320 -1.347 1.00 0.00 C ATOM 115 C LYS A 7 -1.686 -1.486 -0.097 1.00 0.00 C ATOM 116 O LYS A 7 -2.803 -1.957 -0.164 1.00 0.00 O ATOM 117 CB LYS A 7 0.082 -2.542 -1.540 1.00 0.00 C ATOM 118 CG LYS A 7 -0.728 -3.677 -2.169 1.00 0.00 C ATOM 119 CD LYS A 7 0.103 -4.962 -2.158 1.00 0.00 C ATOM 120 CE LYS A 7 -0.578 -6.018 -3.034 1.00 0.00 C ATOM 121 NZ LYS A 7 -0.900 -7.137 -2.105 1.00 0.00 N ATOM 0 H LYS A 7 1.107 -0.426 -1.116 1.00 0.00 H new ATOM 0 HA LYS A 7 -1.494 -1.175 -2.189 1.00 0.00 H new ATOM 0 HB2 LYS A 7 0.928 -2.287 -2.179 1.00 0.00 H new ATOM 0 HB3 LYS A 7 0.491 -2.861 -0.581 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -1.656 -3.826 -1.616 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -1.004 -3.418 -3.191 1.00 0.00 H new ATOM 0 HD2 LYS A 7 1.108 -4.761 -2.528 1.00 0.00 H new ATOM 0 HD3 LYS A 7 0.207 -5.332 -1.138 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -1.479 -5.622 -3.502 1.00 0.00 H new ATOM 0 HE3 LYS A 7 0.080 -6.349 -3.838 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -1.370 -7.901 -2.632 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -0.023 -7.498 -1.679 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -1.533 -6.794 -1.355 1.00 0.00 H new ATOM 135 N GLY A 8 -1.180 -1.099 1.041 1.00 0.00 N ATOM 136 CA GLY A 8 -1.977 -1.231 2.293 1.00 0.00 C ATOM 137 C GLY A 8 -3.156 -0.258 2.251 1.00 0.00 C ATOM 138 O GLY A 8 -4.169 -0.467 2.888 1.00 0.00 O ATOM 0 H GLY A 8 -0.250 -0.697 1.158 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -2.339 -2.254 2.400 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -1.350 -1.022 3.160 1.00 0.00 H new ATOM 142 N ILE A 9 -3.032 0.806 1.505 1.00 0.00 N ATOM 143 CA ILE A 9 -4.146 1.792 1.422 1.00 0.00 C ATOM 144 C ILE A 9 -5.275 1.243 0.548 1.00 0.00 C ATOM 145 O ILE A 9 -6.385 1.043 1.000 1.00 0.00 O ATOM 146 CB ILE A 9 -3.529 3.034 0.781 1.00 0.00 C ATOM 147 CG1 ILE A 9 -2.624 3.736 1.797 1.00 0.00 C ATOM 148 CG2 ILE A 9 -4.641 3.990 0.345 1.00 0.00 C ATOM 149 CD1 ILE A 9 -1.858 4.864 1.104 1.00 0.00 C ATOM 0 H ILE A 9 -2.208 1.035 0.950 1.00 0.00 H new ATOM 0 HA ILE A 9 -4.578 2.009 2.399 1.00 0.00 H new ATOM 0 HB ILE A 9 -2.941 2.739 -0.088 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -3.221 4.137 2.616 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -1.925 3.022 2.232 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -4.201 4.876 -0.112 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -5.287 3.491 -0.378 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -5.229 4.285 1.214 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -1.214 5.364 1.827 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -1.249 4.450 0.300 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -2.565 5.583 0.690 1.00 0.00 H new ATOM 161 N LYS A 10 -4.997 1.000 -0.700 1.00 0.00 N ATOM 162 CA LYS A 10 -6.049 0.464 -1.611 1.00 0.00 C ATOM 163 C LYS A 10 -6.427 -0.962 -1.202 1.00 0.00 C ATOM 164 O LYS A 10 -7.374 -1.533 -1.707 1.00 0.00 O ATOM 165 CB LYS A 10 -5.412 0.473 -3.000 1.00 0.00 C ATOM 166 CG LYS A 10 -4.269 -0.543 -3.045 1.00 0.00 C ATOM 167 CD LYS A 10 -4.798 -1.887 -3.551 1.00 0.00 C ATOM 168 CE LYS A 10 -3.752 -2.537 -4.461 1.00 0.00 C ATOM 169 NZ LYS A 10 -4.290 -2.376 -5.841 1.00 0.00 N ATOM 0 H LYS A 10 -4.085 1.149 -1.132 1.00 0.00 H new ATOM 0 HA LYS A 10 -6.964 1.056 -1.579 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -6.159 0.229 -3.756 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -5.036 1.469 -3.233 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -3.475 -0.184 -3.699 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -3.835 -0.662 -2.052 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -5.021 -2.542 -2.709 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -5.730 -1.741 -4.097 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -2.781 -2.052 -4.356 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -3.611 -3.589 -4.212 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -3.628 -2.797 -6.523 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -5.211 -2.853 -5.912 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -4.407 -1.364 -6.052 1.00 0.00 H new ATOM 183 N SER A 11 -5.693 -1.544 -0.292 1.00 0.00 N ATOM 184 CA SER A 11 -6.013 -2.933 0.146 1.00 0.00 C ATOM 185 C SER A 11 -7.157 -2.917 1.161 1.00 0.00 C ATOM 186 O SER A 11 -7.966 -3.821 1.214 1.00 0.00 O ATOM 187 CB SER A 11 -4.728 -3.449 0.792 1.00 0.00 C ATOM 188 OG SER A 11 -3.898 -4.025 -0.208 1.00 0.00 O ATOM 0 H SER A 11 -4.887 -1.119 0.166 1.00 0.00 H new ATOM 0 HA SER A 11 -6.334 -3.564 -0.682 1.00 0.00 H new ATOM 0 HB2 SER A 11 -4.204 -2.633 1.290 1.00 0.00 H new ATOM 0 HB3 SER A 11 -4.964 -4.190 1.556 1.00 0.00 H new ATOM 0 HG SER A 11 -3.482 -3.313 -0.738 1.00 0.00 H new ATOM 194 N LEU A 12 -7.230 -1.894 1.966 1.00 0.00 N ATOM 195 CA LEU A 12 -8.323 -1.817 2.978 1.00 0.00 C ATOM 196 C LEU A 12 -9.582 -1.214 2.351 1.00 0.00 C ATOM 197 O LEU A 12 -10.682 -1.415 2.827 1.00 0.00 O ATOM 198 CB LEU A 12 -7.780 -0.903 4.078 1.00 0.00 C ATOM 199 CG LEU A 12 -7.932 -1.592 5.435 1.00 0.00 C ATOM 200 CD1 LEU A 12 -6.685 -2.428 5.727 1.00 0.00 C ATOM 201 CD2 LEU A 12 -8.103 -0.533 6.527 1.00 0.00 C ATOM 0 H LEU A 12 -6.581 -1.107 1.968 1.00 0.00 H new ATOM 0 HA LEU A 12 -8.600 -2.798 3.363 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -6.731 -0.674 3.890 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -8.319 0.045 4.077 1.00 0.00 H new ATOM 0 HG LEU A 12 -8.807 -2.241 5.416 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -6.794 -2.919 6.694 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -6.562 -3.182 4.949 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -5.809 -1.780 5.746 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -8.211 -1.023 7.495 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -7.227 0.116 6.545 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -8.992 0.063 6.320 1.00 0.00 H new ATOM 213 N PHE A 13 -9.431 -0.475 1.286 1.00 0.00 N ATOM 214 CA PHE A 13 -10.621 0.138 0.629 1.00 0.00 C ATOM 215 C PHE A 13 -11.746 -0.892 0.501 1.00 0.00 C ATOM 216 O PHE A 13 -12.631 -0.954 1.331 1.00 0.00 O ATOM 217 CB PHE A 13 -10.131 0.572 -0.754 1.00 0.00 C ATOM 218 CG PHE A 13 -9.626 1.993 -0.687 1.00 0.00 C ATOM 219 CD1 PHE A 13 -8.774 2.385 0.352 1.00 0.00 C ATOM 220 CD2 PHE A 13 -10.012 2.919 -1.664 1.00 0.00 C ATOM 221 CE1 PHE A 13 -8.307 3.703 0.414 1.00 0.00 C ATOM 222 CE2 PHE A 13 -9.545 4.237 -1.602 1.00 0.00 C ATOM 223 CZ PHE A 13 -8.691 4.630 -0.564 1.00 0.00 C ATOM 0 H PHE A 13 -8.536 -0.269 0.842 1.00 0.00 H new ATOM 0 HA PHE A 13 -11.022 0.975 1.201 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -9.336 -0.092 -1.095 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -10.942 0.497 -1.479 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -8.477 1.671 1.106 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -10.670 2.616 -2.465 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -7.650 4.006 1.216 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -9.843 4.951 -2.355 1.00 0.00 H new ATOM 0 HZ PHE A 13 -8.329 5.646 -0.517 1.00 0.00 H new