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+ 176:sc= 0 (180deg=-0.0153) USER MOD Single : A 2 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 4 LYS NZ :NH3+ -167:sc= 0 (180deg=-0.0692) 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 -10.622 4.841 0.725 1.00 0.00 N ATOM 2 CA ILE A 1 -9.278 4.304 0.589 1.00 0.00 C ATOM 3 C ILE A 1 -9.170 3.005 1.390 1.00 0.00 C ATOM 4 O ILE A 1 -9.233 3.022 2.619 1.00 0.00 O ATOM 5 CB ILE A 1 -8.239 5.357 0.980 1.00 0.00 C ATOM 6 CG1 ILE A 1 -6.850 4.973 0.467 1.00 0.00 C ATOM 7 CG2 ILE A 1 -8.245 5.599 2.491 1.00 0.00 C ATOM 8 CD1 ILE A 1 -6.559 5.639 -0.879 1.00 0.00 C ATOM 0 H1 ILE A 1 -10.680 5.758 0.238 1.00 0.00 H new ATOM 0 H2 ILE A 1 -11.304 4.180 0.302 1.00 0.00 H new ATOM 0 H3 ILE A 1 -10.844 4.969 1.733 1.00 0.00 H new ATOM 0 HA ILE A 1 -9.069 4.055 -0.452 1.00 0.00 H new ATOM 0 HB ILE A 1 -8.510 6.298 0.502 1.00 0.00 H new ATOM 0 HG12 ILE A 1 -6.095 5.270 1.195 1.00 0.00 H new ATOM 0 HG13 ILE A 1 -6.784 3.890 0.363 1.00 0.00 H new ATOM 0 HG21 ILE A 1 -7.497 6.352 2.742 1.00 0.00 H new ATOM 0 HG22 ILE A 1 -9.230 5.949 2.800 1.00 0.00 H new ATOM 0 HG23 ILE A 1 -8.012 4.669 3.009 1.00 0.00 H new ATOM 0 HD11 ILE A 1 -5.565 5.349 -1.221 1.00 0.00 H new ATOM 0 HD12 ILE A 1 -7.302 5.321 -1.611 1.00 0.00 H new ATOM 0 HD13 ILE A 1 -6.602 6.722 -0.766 1.00 0.00 H new ATOM 20 N ASN A 2 -9.007 1.910 0.662 1.00 0.00 N ATOM 21 CA ASN A 2 -8.890 0.605 1.290 1.00 0.00 C ATOM 22 C ASN A 2 -7.499 0.467 1.912 1.00 0.00 C ATOM 23 O ASN A 2 -6.491 0.708 1.249 1.00 0.00 O ATOM 24 CB ASN A 2 -9.062 -0.517 0.264 1.00 0.00 C ATOM 25 CG ASN A 2 -10.503 -1.032 0.252 1.00 0.00 C ATOM 26 OD1 ASN A 2 -11.410 -0.404 -0.268 1.00 0.00 O ATOM 27 ND2 ASN A 2 -10.662 -2.208 0.854 1.00 0.00 N ATOM 0 H ASN A 2 -8.953 1.900 -0.357 1.00 0.00 H new ATOM 0 HA ASN A 2 -9.669 0.524 2.048 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -8.794 -0.152 -0.728 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -8.381 -1.336 0.497 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -11.586 -2.637 0.900 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -9.859 -2.681 1.269 1.00 0.00 H new ATOM 34 N TRP A 3 -7.488 0.079 3.179 1.00 0.00 N ATOM 35 CA TRP A 3 -6.237 -0.095 3.898 1.00 0.00 C ATOM 36 C TRP A 3 -5.356 -1.050 3.090 1.00 0.00 C ATOM 37 O TRP A 3 -4.185 -0.764 2.848 1.00 0.00 O ATOM 38 CB TRP A 3 -6.489 -0.578 5.327 1.00 0.00 C ATOM 39 CG TRP A 3 -5.256 -0.518 6.231 1.00 0.00 C ATOM 40 CD1 TRP A 3 -4.355 0.468 6.333 1.00 0.00 C ATOM 41 CD2 TRP A 3 -4.823 -1.532 7.163 1.00 0.00 C ATOM 42 NE1 TRP A 3 -3.376 0.166 7.257 1.00 0.00 N ATOM 43 CE2 TRP A 3 -3.670 -1.089 7.779 1.00 0.00 C ATOM 44 CE3 TRP A 3 -5.387 -2.781 7.475 1.00 0.00 C ATOM 45 CZ2 TRP A 3 -2.982 -1.833 8.744 1.00 0.00 C ATOM 46 CZ3 TRP A 3 -4.687 -3.513 8.442 1.00 0.00 C ATOM 47 CH2 TRP A 3 -3.525 -3.082 9.071 1.00 0.00 C ATOM 0 H TRP A 3 -8.326 -0.120 3.726 1.00 0.00 H new ATOM 0 HA TRP A 3 -5.715 0.857 4.001 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -7.281 0.026 5.769 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -6.853 -1.605 5.294 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -4.391 1.385 5.763 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -2.583 0.755 7.511 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -6.288 -3.147 7.006 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -2.081 -1.464 9.211 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -5.078 -4.481 8.719 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -3.043 -3.707 9.808 1.00 0.00 H new ATOM 58 N LYS A 4 -5.954 -2.164 2.695 1.00 0.00 N ATOM 59 CA LYS A 4 -5.239 -3.163 1.919 1.00 0.00 C ATOM 60 C LYS A 4 -4.641 -2.503 0.675 1.00 0.00 C ATOM 61 O LYS A 4 -3.522 -2.822 0.276 1.00 0.00 O ATOM 62 CB LYS A 4 -6.149 -4.352 1.608 1.00 0.00 C ATOM 63 CG LYS A 4 -5.367 -5.477 0.926 1.00 0.00 C ATOM 64 CD LYS A 4 -5.180 -6.665 1.871 1.00 0.00 C ATOM 65 CE LYS A 4 -3.931 -6.486 2.736 1.00 0.00 C ATOM 66 NZ LYS A 4 -2.709 -6.764 1.948 1.00 0.00 N ATOM 0 H LYS A 4 -6.926 -2.397 2.898 1.00 0.00 H new ATOM 0 HA LYS A 4 -4.408 -3.570 2.495 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -6.597 -4.723 2.530 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -6.967 -4.030 0.963 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -5.896 -5.801 0.029 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -4.394 -5.106 0.606 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -6.057 -6.768 2.510 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -5.097 -7.585 1.292 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -3.895 -5.469 3.127 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -3.977 -7.156 3.595 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -1.895 -6.855 2.589 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -2.832 -7.650 1.417 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -2.540 -5.983 1.283 1.00 0.00 H new ATOM 80 N GLY A 5 -5.414 -1.596 0.096 1.00 0.00 N ATOM 81 CA GLY A 5 -4.975 -0.889 -1.095 1.00 0.00 C ATOM 82 C GLY A 5 -3.725 -0.054 -0.808 1.00 0.00 C ATOM 83 O GLY A 5 -2.703 -0.212 -1.473 1.00 0.00 O ATOM 0 H GLY A 5 -6.342 -1.334 0.430 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -4.764 -1.604 -1.890 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -5.775 -0.241 -1.453 1.00 0.00 H new ATOM 87 N ILE A 6 -3.850 0.816 0.183 1.00 0.00 N ATOM 88 CA ILE A 6 -2.743 1.675 0.568 1.00 0.00 C ATOM 89 C ILE A 6 -1.590 0.813 1.087 1.00 0.00 C ATOM 90 O ILE A 6 -0.433 1.039 0.734 1.00 0.00 O ATOM 91 CB ILE A 6 -3.211 2.739 1.563 1.00 0.00 C ATOM 92 CG1 ILE A 6 -2.351 4.001 1.461 1.00 0.00 C ATOM 93 CG2 ILE A 6 -3.245 2.181 2.987 1.00 0.00 C ATOM 94 CD1 ILE A 6 -1.064 3.854 2.277 1.00 0.00 C ATOM 0 H ILE A 6 -4.701 0.945 0.731 1.00 0.00 H new ATOM 0 HA ILE A 6 -2.368 2.223 -0.297 1.00 0.00 H new ATOM 0 HB ILE A 6 -4.231 3.023 1.305 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -2.104 4.194 0.417 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -2.917 4.861 1.819 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -3.581 2.958 3.674 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -3.932 1.336 3.030 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -2.246 1.851 3.273 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -0.471 4.764 2.188 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -1.314 3.685 3.324 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -0.489 3.008 1.901 1.00 0.00 H new ATOM 106 N ALA A 7 -1.946 -0.157 1.916 1.00 0.00 N ATOM 107 CA ALA A 7 -0.955 -1.054 2.487 1.00 0.00 C ATOM 108 C ALA A 7 -0.146 -1.698 1.359 1.00 0.00 C ATOM 109 O ALA A 7 1.083 -1.716 1.404 1.00 0.00 O ATOM 110 CB ALA A 7 -1.654 -2.091 3.369 1.00 0.00 C ATOM 0 H ALA A 7 -2.906 -0.342 2.206 1.00 0.00 H new ATOM 0 HA ALA A 7 -0.258 -0.504 3.120 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -0.911 -2.764 3.798 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -2.190 -1.584 4.171 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -2.359 -2.665 2.767 1.00 0.00 H new ATOM 116 N ALA A 8 -0.869 -2.209 0.373 1.00 0.00 N ATOM 117 CA ALA A 8 -0.234 -2.852 -0.765 1.00 0.00 C ATOM 118 C ALA A 8 0.707 -1.857 -1.447 1.00 0.00 C ATOM 119 O ALA A 8 1.839 -2.200 -1.787 1.00 0.00 O ATOM 120 CB ALA A 8 -1.308 -3.385 -1.715 1.00 0.00 C ATOM 0 H ALA A 8 -1.888 -2.191 0.339 1.00 0.00 H new ATOM 0 HA ALA A 8 0.365 -3.703 -0.441 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -0.832 -3.867 -2.569 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -1.931 -4.109 -1.190 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -1.927 -2.559 -2.064 1.00 0.00 H new ATOM 126 N MET A 9 0.205 -0.645 -1.628 1.00 0.00 N ATOM 127 CA MET A 9 0.986 0.402 -2.264 1.00 0.00 C ATOM 128 C MET A 9 2.254 0.703 -1.462 1.00 0.00 C ATOM 129 O MET A 9 3.350 0.744 -2.019 1.00 0.00 O ATOM 130 CB MET A 9 0.141 1.673 -2.378 1.00 0.00 C ATOM 131 CG MET A 9 0.650 2.570 -3.508 1.00 0.00 C ATOM 132 SD MET A 9 -0.662 3.638 -4.077 1.00 0.00 S ATOM 133 CE MET A 9 -0.408 5.040 -3.003 1.00 0.00 C ATOM 0 H MET A 9 -0.734 -0.364 -1.345 1.00 0.00 H new ATOM 0 HA MET A 9 1.278 0.059 -3.257 1.00 0.00 H new ATOM 0 HB2 MET A 9 -0.900 1.407 -2.561 1.00 0.00 H new ATOM 0 HB3 MET A 9 0.169 2.219 -1.435 1.00 0.00 H new ATOM 0 HG2 MET A 9 1.491 3.168 -3.158 1.00 0.00 H new ATOM 0 HG3 MET A 9 1.016 1.958 -4.333 1.00 0.00 H new ATOM 0 HE1 MET A 9 -1.149 5.808 -3.226 1.00 0.00 H new ATOM 0 HE2 MET A 9 -0.512 4.726 -1.964 1.00 0.00 H new ATOM 0 HE3 MET A 9 0.592 5.444 -3.162 1.00 0.00 H new ATOM 143 N ALA A 10 2.063 0.905 -0.167 1.00 0.00 N ATOM 144 CA ALA A 10 3.178 1.200 0.717 1.00 0.00 C ATOM 145 C ALA A 10 4.197 0.061 0.644 1.00 0.00 C ATOM 146 O ALA A 10 5.391 0.278 0.844 1.00 0.00 O ATOM 147 CB ALA A 10 2.657 1.427 2.138 1.00 0.00 C ATOM 0 H ALA A 10 1.153 0.870 0.292 1.00 0.00 H new ATOM 0 HA ALA A 10 3.683 2.114 0.405 1.00 0.00 H new ATOM 0 HB1 ALA A 10 3.493 1.648 2.801 1.00 0.00 H new ATOM 0 HB2 ALA A 10 1.960 2.265 2.141 1.00 0.00 H new ATOM 0 HB3 ALA A 10 2.146 0.529 2.486 1.00 0.00 H new ATOM 153 N LYS A 11 3.687 -1.128 0.358 1.00 0.00 N ATOM 154 CA LYS A 11 4.538 -2.301 0.256 1.00 0.00 C ATOM 155 C LYS A 11 5.258 -2.288 -1.094 1.00 0.00 C ATOM 156 O LYS A 11 6.486 -2.241 -1.146 1.00 0.00 O ATOM 157 CB LYS A 11 3.727 -3.574 0.508 1.00 0.00 C ATOM 158 CG LYS A 11 4.410 -4.462 1.550 1.00 0.00 C ATOM 159 CD LYS A 11 4.438 -5.922 1.094 1.00 0.00 C ATOM 160 CE LYS A 11 4.128 -6.866 2.257 1.00 0.00 C ATOM 161 NZ LYS A 11 4.353 -8.273 1.857 1.00 0.00 N ATOM 0 H LYS A 11 2.696 -1.304 0.194 1.00 0.00 H new ATOM 0 HA LYS A 11 5.307 -2.282 1.028 1.00 0.00 H new ATOM 0 HB2 LYS A 11 2.726 -3.310 0.850 1.00 0.00 H new ATOM 0 HB3 LYS A 11 3.610 -4.126 -0.425 1.00 0.00 H new ATOM 0 HG2 LYS A 11 5.428 -4.111 1.721 1.00 0.00 H new ATOM 0 HG3 LYS A 11 3.883 -4.384 2.501 1.00 0.00 H new ATOM 0 HD2 LYS A 11 3.711 -6.071 0.296 1.00 0.00 H new ATOM 0 HD3 LYS A 11 5.418 -6.159 0.680 1.00 0.00 H new ATOM 0 HE2 LYS A 11 4.759 -6.619 3.111 1.00 0.00 H new ATOM 0 HE3 LYS A 11 3.094 -6.733 2.575 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 4.138 -8.900 2.658 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 3.733 -8.510 1.056 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 5.346 -8.399 1.575 1.00 0.00 H new ATOM 175 N LYS A 12 4.463 -2.331 -2.153 1.00 0.00 N ATOM 176 CA LYS A 12 5.009 -2.324 -3.500 1.00 0.00 C ATOM 177 C LYS A 12 5.923 -1.109 -3.669 1.00 0.00 C ATOM 178 O LYS A 12 7.049 -1.236 -4.147 1.00 0.00 O ATOM 179 CB LYS A 12 3.884 -2.396 -4.534 1.00 0.00 C ATOM 180 CG LYS A 12 4.443 -2.324 -5.957 1.00 0.00 C ATOM 181 CD LYS A 12 3.421 -2.836 -6.974 1.00 0.00 C ATOM 182 CE LYS A 12 3.932 -4.094 -7.680 1.00 0.00 C ATOM 183 NZ LYS A 12 2.801 -4.892 -8.200 1.00 0.00 N ATOM 0 H LYS A 12 3.445 -2.371 -2.106 1.00 0.00 H new ATOM 0 HA LYS A 12 5.622 -3.210 -3.667 1.00 0.00 H new ATOM 0 HB2 LYS A 12 3.325 -3.323 -4.405 1.00 0.00 H new ATOM 0 HB3 LYS A 12 3.184 -1.577 -4.373 1.00 0.00 H new ATOM 0 HG2 LYS A 12 4.713 -1.295 -6.194 1.00 0.00 H new ATOM 0 HG3 LYS A 12 5.356 -2.916 -6.023 1.00 0.00 H new ATOM 0 HD2 LYS A 12 2.480 -3.055 -6.470 1.00 0.00 H new ATOM 0 HD3 LYS A 12 3.215 -2.059 -7.711 1.00 0.00 H new ATOM 0 HE2 LYS A 12 4.595 -3.815 -8.499 1.00 0.00 H new ATOM 0 HE3 LYS A 12 4.520 -4.695 -6.986 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 3.166 -5.742 -8.676 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 2.184 -5.174 -7.412 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 2.257 -4.322 -8.878 1.00 0.00 H new ATOM 197 N LEU A 13 5.405 0.042 -3.266 1.00 0.00 N ATOM 198 CA LEU A 13 6.159 1.279 -3.367 1.00 0.00 C ATOM 199 C LEU A 13 7.600 1.031 -2.915 1.00 0.00 C ATOM 200 O LEU A 13 8.544 1.478 -3.564 1.00 0.00 O ATOM 201 CB LEU A 13 5.457 2.400 -2.598 1.00 0.00 C ATOM 202 CG LEU A 13 6.228 3.716 -2.478 1.00 0.00 C ATOM 203 CD1 LEU A 13 5.498 4.847 -3.206 1.00 0.00 C ATOM 204 CD2 LEU A 13 6.502 4.060 -1.013 1.00 0.00 C ATOM 0 H LEU A 13 4.471 0.143 -2.869 1.00 0.00 H new ATOM 0 HA LEU A 13 6.203 1.615 -4.403 1.00 0.00 H new ATOM 0 HB2 LEU A 13 4.503 2.604 -3.083 1.00 0.00 H new ATOM 0 HB3 LEU A 13 5.233 2.040 -1.594 1.00 0.00 H new ATOM 0 HG LEU A 13 7.195 3.591 -2.965 1.00 0.00 H new ATOM 0 HD11 LEU A 13 6.067 5.771 -3.105 1.00 0.00 H new ATOM 0 HD12 LEU A 13 5.398 4.595 -4.262 1.00 0.00 H new ATOM 0 HD13 LEU A 13 4.508 4.981 -2.770 1.00 0.00 H new ATOM 0 HD21 LEU A 13 7.051 5.000 -0.957 1.00 0.00 H new ATOM 0 HD22 LEU A 13 5.557 4.160 -0.480 1.00 0.00 H new ATOM 0 HD23 LEU A 13 7.094 3.266 -0.557 1.00 0.00 H new ATOM 216 N LEU A 14 7.723 0.320 -1.804 1.00 0.00 N ATOM 217 CA LEU A 14 9.032 0.007 -1.257 1.00 0.00 C ATOM 218 C LEU A 14 9.652 -1.143 -2.054 1.00 0.00 C ATOM 219 O LEU A 14 10.810 -1.068 -2.459 1.00 0.00 O ATOM 220 CB LEU A 14 8.933 -0.269 0.245 1.00 0.00 C ATOM 221 CG LEU A 14 10.212 -0.043 1.054 1.00 0.00 C ATOM 222 CD1 LEU A 14 11.298 -1.045 0.654 1.00 0.00 C ATOM 223 CD2 LEU A 14 10.693 1.404 0.927 1.00 0.00 C ATOM 0 H LEU A 14 6.937 -0.048 -1.268 1.00 0.00 H new ATOM 0 HA LEU A 14 9.701 0.862 -1.357 1.00 0.00 H new ATOM 0 HB2 LEU A 14 8.148 0.363 0.660 1.00 0.00 H new ATOM 0 HB3 LEU A 14 8.616 -1.303 0.384 1.00 0.00 H new ATOM 0 HG LEU A 14 9.986 -0.216 2.106 1.00 0.00 H new ATOM 0 HD11 LEU A 14 12.196 -0.863 1.244 1.00 0.00 H new ATOM 0 HD12 LEU A 14 10.943 -2.059 0.838 1.00 0.00 H new ATOM 0 HD13 LEU A 14 11.529 -0.928 -0.405 1.00 0.00 H new ATOM 0 HD21 LEU A 14 11.603 1.537 1.511 1.00 0.00 H new ATOM 0 HD22 LEU A 14 10.898 1.629 -0.120 1.00 0.00 H new ATOM 0 HD23 LEU A 14 9.921 2.078 1.299 1.00 0.00 H new HETATM 235 N NH2 A 15 8.852 -2.180 -2.254 1.00 0.00 N TER 238 NH2 A 15