USER MOD reduce.3.24.130724 H: found=0, std=0, add=128, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 128 hydrogens (2 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 1 ILE N :NH3+ 145:sc= 0.0339 (180deg=-0.0226) USER MOD Single : A 2 ASN : amide:sc= -0.326 X(o=-0.33,f=0) USER MOD Single : A 4 LYS NZ :NH3+ -160:sc= 0 (180deg=-0.18) USER MOD Single : A 9 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 -11.345 4.730 1.104 1.00 0.00 N ATOM 2 CA ILE A 1 -10.139 4.175 0.514 1.00 0.00 C ATOM 3 C ILE A 1 -9.873 2.792 1.113 1.00 0.00 C ATOM 4 O ILE A 1 -10.077 2.579 2.307 1.00 0.00 O ATOM 5 CB ILE A 1 -8.969 5.148 0.671 1.00 0.00 C ATOM 6 CG1 ILE A 1 -7.818 4.778 -0.266 1.00 0.00 C ATOM 7 CG2 ILE A 1 -8.515 5.230 2.130 1.00 0.00 C ATOM 8 CD1 ILE A 1 -7.969 5.473 -1.621 1.00 0.00 C ATOM 0 H1 ILE A 1 -11.240 5.760 1.205 1.00 0.00 H new ATOM 0 H2 ILE A 1 -12.159 4.524 0.490 1.00 0.00 H new ATOM 0 H3 ILE A 1 -11.501 4.304 2.040 1.00 0.00 H new ATOM 0 HA ILE A 1 -10.268 4.039 -0.560 1.00 0.00 H new ATOM 0 HB ILE A 1 -9.312 6.142 0.384 1.00 0.00 H new ATOM 0 HG12 ILE A 1 -6.869 5.062 0.188 1.00 0.00 H new ATOM 0 HG13 ILE A 1 -7.793 3.698 -0.408 1.00 0.00 H new ATOM 0 HG21 ILE A 1 -7.682 5.928 2.213 1.00 0.00 H new ATOM 0 HG22 ILE A 1 -9.342 5.576 2.750 1.00 0.00 H new ATOM 0 HG23 ILE A 1 -8.197 4.244 2.468 1.00 0.00 H new ATOM 0 HD11 ILE A 1 -7.138 5.193 -2.268 1.00 0.00 H new ATOM 0 HD12 ILE A 1 -8.908 5.168 -2.084 1.00 0.00 H new ATOM 0 HD13 ILE A 1 -7.969 6.554 -1.478 1.00 0.00 H new ATOM 20 N ASN A 2 -9.423 1.888 0.255 1.00 0.00 N ATOM 21 CA ASN A 2 -9.128 0.532 0.685 1.00 0.00 C ATOM 22 C ASN A 2 -7.810 0.522 1.461 1.00 0.00 C ATOM 23 O ASN A 2 -6.740 0.685 0.877 1.00 0.00 O ATOM 24 CB ASN A 2 -8.977 -0.405 -0.516 1.00 0.00 C ATOM 25 CG ASN A 2 -10.004 -1.538 -0.460 1.00 0.00 C ATOM 26 OD1 ASN A 2 -11.195 -1.339 -0.631 1.00 0.00 O ATOM 27 ND2 ASN A 2 -9.478 -2.734 -0.213 1.00 0.00 N ATOM 0 H ASN A 2 -9.256 2.068 -0.735 1.00 0.00 H new ATOM 0 HA ASN A 2 -9.953 0.189 1.309 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -9.103 0.159 -1.440 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -7.970 -0.822 -0.532 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -10.081 -3.555 -0.157 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -8.471 -2.831 -0.080 1.00 0.00 H new ATOM 34 N TRP A 3 -7.930 0.330 2.766 1.00 0.00 N ATOM 35 CA TRP A 3 -6.762 0.296 3.629 1.00 0.00 C ATOM 36 C TRP A 3 -5.768 -0.708 3.041 1.00 0.00 C ATOM 37 O TRP A 3 -4.572 -0.433 2.968 1.00 0.00 O ATOM 38 CB TRP A 3 -7.154 -0.026 5.072 1.00 0.00 C ATOM 39 CG TRP A 3 -5.963 -0.268 6.002 1.00 0.00 C ATOM 40 CD1 TRP A 3 -5.718 -1.340 6.766 1.00 0.00 C ATOM 41 CD2 TRP A 3 -4.859 0.631 6.235 1.00 0.00 C ATOM 42 NE1 TRP A 3 -4.540 -1.199 7.473 1.00 0.00 N ATOM 43 CE2 TRP A 3 -4.002 0.038 7.139 1.00 0.00 C ATOM 44 CE3 TRP A 3 -4.593 1.904 5.700 1.00 0.00 C ATOM 45 CZ2 TRP A 3 -2.821 0.643 7.588 1.00 0.00 C ATOM 46 CZ3 TRP A 3 -3.409 2.495 6.158 1.00 0.00 C ATOM 47 CH2 TRP A 3 -2.536 1.911 7.068 1.00 0.00 C ATOM 0 H TRP A 3 -8.819 0.196 3.247 1.00 0.00 H new ATOM 0 HA TRP A 3 -6.285 1.275 3.670 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -7.750 0.797 5.468 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -7.790 -0.911 5.076 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -6.361 -2.206 6.822 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -4.139 -1.877 8.121 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -5.250 2.388 4.992 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -2.166 0.158 8.297 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -3.156 3.474 5.777 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -1.641 2.433 7.373 1.00 0.00 H new ATOM 58 N LYS A 4 -6.301 -1.851 2.636 1.00 0.00 N ATOM 59 CA LYS A 4 -5.476 -2.898 2.057 1.00 0.00 C ATOM 60 C LYS A 4 -4.659 -2.317 0.902 1.00 0.00 C ATOM 61 O LYS A 4 -3.506 -2.695 0.700 1.00 0.00 O ATOM 62 CB LYS A 4 -6.336 -4.099 1.659 1.00 0.00 C ATOM 63 CG LYS A 4 -5.480 -5.204 1.036 1.00 0.00 C ATOM 64 CD LYS A 4 -6.202 -5.856 -0.146 1.00 0.00 C ATOM 65 CE LYS A 4 -5.413 -5.664 -1.443 1.00 0.00 C ATOM 66 NZ LYS A 4 -5.571 -4.281 -1.945 1.00 0.00 N ATOM 0 H LYS A 4 -7.294 -2.075 2.697 1.00 0.00 H new ATOM 0 HA LYS A 4 -4.765 -3.274 2.793 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -6.854 -4.486 2.536 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -7.102 -3.784 0.950 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -4.530 -4.788 0.702 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -5.251 -5.959 1.788 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -6.337 -6.920 0.048 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -7.196 -5.423 -0.253 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -4.358 -5.876 -1.269 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -5.760 -6.372 -2.195 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -5.333 -4.250 -2.957 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -6.556 -3.974 -1.811 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -4.936 -3.646 -1.420 1.00 0.00 H new ATOM 80 N GLY A 5 -5.288 -1.406 0.173 1.00 0.00 N ATOM 81 CA GLY A 5 -4.633 -0.769 -0.957 1.00 0.00 C ATOM 82 C GLY A 5 -3.386 -0.005 -0.509 1.00 0.00 C ATOM 83 O GLY A 5 -2.312 -0.168 -1.086 1.00 0.00 O ATOM 0 H GLY A 5 -6.244 -1.094 0.343 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -4.357 -1.523 -1.694 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -5.327 -0.085 -1.446 1.00 0.00 H new ATOM 87 N ILE A 6 -3.569 0.813 0.517 1.00 0.00 N ATOM 88 CA ILE A 6 -2.472 1.604 1.049 1.00 0.00 C ATOM 89 C ILE A 6 -1.338 0.671 1.479 1.00 0.00 C ATOM 90 O ILE A 6 -0.190 0.858 1.079 1.00 0.00 O ATOM 91 CB ILE A 6 -2.968 2.524 2.167 1.00 0.00 C ATOM 92 CG1 ILE A 6 -3.957 3.559 1.627 1.00 0.00 C ATOM 93 CG2 ILE A 6 -1.794 3.180 2.898 1.00 0.00 C ATOM 94 CD1 ILE A 6 -3.393 4.264 0.391 1.00 0.00 C ATOM 0 H ILE A 6 -4.461 0.945 0.994 1.00 0.00 H new ATOM 0 HA ILE A 6 -2.069 2.263 0.280 1.00 0.00 H new ATOM 0 HB ILE A 6 -3.504 1.917 2.897 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -4.898 3.071 1.374 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -4.178 4.295 2.401 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -2.174 3.829 3.687 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -1.161 2.408 3.336 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -1.210 3.771 2.192 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -4.116 4.994 0.027 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -2.465 4.772 0.653 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -3.196 3.529 -0.389 1.00 0.00 H new ATOM 106 N ALA A 7 -1.700 -0.315 2.287 1.00 0.00 N ATOM 107 CA ALA A 7 -0.727 -1.277 2.776 1.00 0.00 C ATOM 108 C ALA A 7 0.049 -1.857 1.592 1.00 0.00 C ATOM 109 O ALA A 7 1.278 -1.907 1.615 1.00 0.00 O ATOM 110 CB ALA A 7 -1.442 -2.358 3.590 1.00 0.00 C ATOM 0 H ALA A 7 -2.654 -0.468 2.615 1.00 0.00 H new ATOM 0 HA ALA A 7 -0.008 -0.793 3.437 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -0.712 -3.080 3.957 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -1.954 -1.898 4.435 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -2.170 -2.867 2.958 1.00 0.00 H new ATOM 116 N ALA A 8 -0.700 -2.282 0.585 1.00 0.00 N ATOM 117 CA ALA A 8 -0.097 -2.857 -0.606 1.00 0.00 C ATOM 118 C ALA A 8 0.832 -1.826 -1.250 1.00 0.00 C ATOM 119 O ALA A 8 1.953 -2.152 -1.637 1.00 0.00 O ATOM 120 CB ALA A 8 -1.198 -3.327 -1.559 1.00 0.00 C ATOM 0 H ALA A 8 -1.719 -2.240 0.569 1.00 0.00 H new ATOM 0 HA ALA A 8 0.506 -3.728 -0.350 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -0.746 -3.758 -2.452 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -1.812 -4.079 -1.063 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -1.822 -2.479 -1.841 1.00 0.00 H new ATOM 126 N MET A 9 0.331 -0.604 -1.346 1.00 0.00 N ATOM 127 CA MET A 9 1.102 0.477 -1.937 1.00 0.00 C ATOM 128 C MET A 9 2.433 0.664 -1.207 1.00 0.00 C ATOM 129 O MET A 9 3.489 0.712 -1.837 1.00 0.00 O ATOM 130 CB MET A 9 0.295 1.775 -1.871 1.00 0.00 C ATOM 131 CG MET A 9 -0.757 1.825 -2.980 1.00 0.00 C ATOM 132 SD MET A 9 -0.092 2.650 -4.416 1.00 0.00 S ATOM 133 CE MET A 9 -1.390 2.314 -5.595 1.00 0.00 C ATOM 0 H MET A 9 -0.600 -0.338 -1.024 1.00 0.00 H new ATOM 0 HA MET A 9 1.312 0.223 -2.976 1.00 0.00 H new ATOM 0 HB2 MET A 9 -0.192 1.855 -0.899 1.00 0.00 H new ATOM 0 HB3 MET A 9 0.966 2.629 -1.963 1.00 0.00 H new ATOM 0 HG2 MET A 9 -1.068 0.814 -3.243 1.00 0.00 H new ATOM 0 HG3 MET A 9 -1.645 2.350 -2.627 1.00 0.00 H new ATOM 0 HE1 MET A 9 -1.134 2.762 -6.555 1.00 0.00 H new ATOM 0 HE2 MET A 9 -1.502 1.236 -5.716 1.00 0.00 H new ATOM 0 HE3 MET A 9 -2.327 2.738 -5.235 1.00 0.00 H new ATOM 143 N ALA A 10 2.340 0.765 0.110 1.00 0.00 N ATOM 144 CA ALA A 10 3.524 0.947 0.933 1.00 0.00 C ATOM 145 C ALA A 10 4.504 -0.198 0.669 1.00 0.00 C ATOM 146 O ALA A 10 5.714 -0.027 0.802 1.00 0.00 O ATOM 147 CB ALA A 10 3.115 1.036 2.404 1.00 0.00 C ATOM 0 H ALA A 10 1.463 0.724 0.629 1.00 0.00 H new ATOM 0 HA ALA A 10 4.029 1.879 0.678 1.00 0.00 H new ATOM 0 HB1 ALA A 10 4.003 1.172 3.021 1.00 0.00 H new ATOM 0 HB2 ALA A 10 2.442 1.882 2.544 1.00 0.00 H new ATOM 0 HB3 ALA A 10 2.608 0.117 2.697 1.00 0.00 H new ATOM 153 N LYS A 11 3.943 -1.341 0.299 1.00 0.00 N ATOM 154 CA LYS A 11 4.753 -2.513 0.014 1.00 0.00 C ATOM 155 C LYS A 11 5.377 -2.372 -1.376 1.00 0.00 C ATOM 156 O LYS A 11 6.599 -2.342 -1.511 1.00 0.00 O ATOM 157 CB LYS A 11 3.928 -3.790 0.190 1.00 0.00 C ATOM 158 CG LYS A 11 3.918 -4.238 1.653 1.00 0.00 C ATOM 159 CD LYS A 11 4.899 -5.390 1.880 1.00 0.00 C ATOM 160 CE LYS A 11 4.225 -6.548 2.618 1.00 0.00 C ATOM 161 NZ LYS A 11 3.789 -7.589 1.660 1.00 0.00 N ATOM 0 H LYS A 11 2.938 -1.480 0.190 1.00 0.00 H new ATOM 0 HA LYS A 11 5.574 -2.590 0.726 1.00 0.00 H new ATOM 0 HB2 LYS A 11 2.906 -3.617 -0.148 1.00 0.00 H new ATOM 0 HB3 LYS A 11 4.340 -4.583 -0.434 1.00 0.00 H new ATOM 0 HG2 LYS A 11 4.182 -3.398 2.296 1.00 0.00 H new ATOM 0 HG3 LYS A 11 2.913 -4.551 1.934 1.00 0.00 H new ATOM 0 HD2 LYS A 11 5.283 -5.739 0.922 1.00 0.00 H new ATOM 0 HD3 LYS A 11 5.754 -5.036 2.456 1.00 0.00 H new ATOM 0 HE2 LYS A 11 4.918 -6.978 3.341 1.00 0.00 H new ATOM 0 HE3 LYS A 11 3.366 -6.179 3.179 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 3.333 -8.368 2.177 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 3.112 -7.179 0.986 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 4.615 -7.953 1.143 1.00 0.00 H new ATOM 175 N LYS A 12 4.509 -2.288 -2.373 1.00 0.00 N ATOM 176 CA LYS A 12 4.960 -2.151 -3.748 1.00 0.00 C ATOM 177 C LYS A 12 5.897 -0.947 -3.855 1.00 0.00 C ATOM 178 O LYS A 12 6.982 -1.049 -4.425 1.00 0.00 O ATOM 179 CB LYS A 12 3.764 -2.085 -4.700 1.00 0.00 C ATOM 180 CG LYS A 12 4.031 -2.892 -5.973 1.00 0.00 C ATOM 181 CD LYS A 12 3.832 -2.029 -7.220 1.00 0.00 C ATOM 182 CE LYS A 12 4.973 -1.022 -7.378 1.00 0.00 C ATOM 183 NZ LYS A 12 4.984 -0.463 -8.749 1.00 0.00 N ATOM 0 H LYS A 12 3.496 -2.312 -2.257 1.00 0.00 H new ATOM 0 HA LYS A 12 5.531 -3.029 -4.051 1.00 0.00 H new ATOM 0 HB2 LYS A 12 2.875 -2.471 -4.200 1.00 0.00 H new ATOM 0 HB3 LYS A 12 3.558 -1.047 -4.960 1.00 0.00 H new ATOM 0 HG2 LYS A 12 5.049 -3.281 -5.954 1.00 0.00 H new ATOM 0 HG3 LYS A 12 3.362 -3.751 -6.010 1.00 0.00 H new ATOM 0 HD2 LYS A 12 3.780 -2.666 -8.103 1.00 0.00 H new ATOM 0 HD3 LYS A 12 2.882 -1.499 -7.152 1.00 0.00 H new ATOM 0 HE2 LYS A 12 4.859 -0.217 -6.652 1.00 0.00 H new ATOM 0 HE3 LYS A 12 5.926 -1.508 -7.169 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 5.764 0.219 -8.840 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 5.115 -1.232 -9.437 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 4.081 0.018 -8.935 1.00 0.00 H new ATOM 197 N LEU A 13 5.445 0.167 -3.297 1.00 0.00 N ATOM 198 CA LEU A 13 6.231 1.389 -3.321 1.00 0.00 C ATOM 199 C LEU A 13 7.690 1.058 -3.002 1.00 0.00 C ATOM 200 O LEU A 13 8.600 1.533 -3.679 1.00 0.00 O ATOM 201 CB LEU A 13 5.619 2.437 -2.390 1.00 0.00 C ATOM 202 CG LEU A 13 6.347 3.781 -2.323 1.00 0.00 C ATOM 203 CD1 LEU A 13 5.369 4.945 -2.494 1.00 0.00 C ATOM 204 CD2 LEU A 13 7.160 3.901 -1.032 1.00 0.00 C ATOM 0 H LEU A 13 4.544 0.249 -2.826 1.00 0.00 H new ATOM 0 HA LEU A 13 6.216 1.833 -4.316 1.00 0.00 H new ATOM 0 HB2 LEU A 13 4.591 2.618 -2.705 1.00 0.00 H new ATOM 0 HB3 LEU A 13 5.575 2.019 -1.384 1.00 0.00 H new ATOM 0 HG LEU A 13 7.052 3.828 -3.153 1.00 0.00 H new ATOM 0 HD11 LEU A 13 5.913 5.888 -2.442 1.00 0.00 H new ATOM 0 HD12 LEU A 13 4.873 4.865 -3.461 1.00 0.00 H new ATOM 0 HD13 LEU A 13 4.623 4.913 -1.700 1.00 0.00 H new ATOM 0 HD21 LEU A 13 7.667 4.865 -1.010 1.00 0.00 H new ATOM 0 HD22 LEU A 13 6.493 3.822 -0.173 1.00 0.00 H new ATOM 0 HD23 LEU A 13 7.899 3.101 -0.992 1.00 0.00 H new ATOM 216 N LEU A 14 7.867 0.248 -1.969 1.00 0.00 N ATOM 217 CA LEU A 14 9.200 -0.151 -1.551 1.00 0.00 C ATOM 218 C LEU A 14 9.725 -1.232 -2.499 1.00 0.00 C ATOM 219 O LEU A 14 10.856 -1.149 -2.975 1.00 0.00 O ATOM 220 CB LEU A 14 9.197 -0.572 -0.080 1.00 0.00 C ATOM 221 CG LEU A 14 10.251 0.091 0.810 1.00 0.00 C ATOM 222 CD1 LEU A 14 9.937 -0.132 2.290 1.00 0.00 C ATOM 223 CD2 LEU A 14 11.657 -0.387 0.443 1.00 0.00 C ATOM 0 H LEU A 14 7.109 -0.143 -1.409 1.00 0.00 H new ATOM 0 HA LEU A 14 9.888 0.692 -1.616 1.00 0.00 H new ATOM 0 HB2 LEU A 14 8.212 -0.359 0.336 1.00 0.00 H new ATOM 0 HB3 LEU A 14 9.336 -1.652 -0.031 1.00 0.00 H new ATOM 0 HG LEU A 14 10.221 1.166 0.633 1.00 0.00 H new ATOM 0 HD11 LEU A 14 10.701 0.349 2.901 1.00 0.00 H new ATOM 0 HD12 LEU A 14 8.963 0.297 2.524 1.00 0.00 H new ATOM 0 HD13 LEU A 14 9.923 -1.201 2.502 1.00 0.00 H new ATOM 0 HD21 LEU A 14 12.387 0.099 1.090 1.00 0.00 H new ATOM 0 HD22 LEU A 14 11.719 -1.467 0.573 1.00 0.00 H new ATOM 0 HD23 LEU A 14 11.868 -0.134 -0.596 1.00 0.00 H new HETATM 235 N NH2 A 15 8.878 -2.221 -2.744 1.00 0.00 N TER 238 NH2 A 15