USER MOD reduce.3.24.130724 H: found=0, std=0, add=128, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 130 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+ -146:sc= -0.668 (180deg=-1.35) USER MOD Single : A 2 ASN : amide:sc= -0.0745 X(o=-0.075,f=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 6.207 -3.904 -6.444 1.00 0.00 N ATOM 2 CA ILE A 1 5.334 -3.205 -7.429 1.00 0.00 C ATOM 3 C ILE A 1 5.218 -1.723 -7.039 1.00 0.00 C ATOM 4 O ILE A 1 6.193 -0.998 -7.063 1.00 0.00 O ATOM 5 CB ILE A 1 3.955 -3.871 -7.434 1.00 0.00 C ATOM 6 CG1 ILE A 1 4.119 -5.381 -7.632 1.00 0.00 C ATOM 7 CG2 ILE A 1 3.110 -3.298 -8.573 1.00 0.00 C ATOM 8 CD1 ILE A 1 5.087 -5.647 -8.787 1.00 0.00 C ATOM 0 H1 ILE A 1 6.749 -4.649 -6.927 1.00 0.00 H new ATOM 0 H2 ILE A 1 6.864 -3.221 -6.016 1.00 0.00 H new ATOM 0 H3 ILE A 1 5.619 -4.331 -5.700 1.00 0.00 H new ATOM 0 HA ILE A 1 5.762 -3.271 -8.429 1.00 0.00 H new ATOM 0 HB ILE A 1 3.458 -3.678 -6.483 1.00 0.00 H new ATOM 0 HG12 ILE A 1 4.495 -5.839 -6.717 1.00 0.00 H new ATOM 0 HG13 ILE A 1 3.152 -5.837 -7.843 1.00 0.00 H new ATOM 0 HG21 ILE A 1 2.129 -3.774 -8.574 1.00 0.00 H new ATOM 0 HG22 ILE A 1 2.992 -2.224 -8.433 1.00 0.00 H new ATOM 0 HG23 ILE A 1 3.606 -3.488 -9.525 1.00 0.00 H new ATOM 0 HD11 ILE A 1 5.202 -6.722 -8.925 1.00 0.00 H new ATOM 0 HD12 ILE A 1 4.693 -5.203 -9.701 1.00 0.00 H new ATOM 0 HD13 ILE A 1 6.057 -5.205 -8.558 1.00 0.00 H new ATOM 22 N ASN A 2 4.049 -1.259 -6.673 1.00 0.00 N ATOM 23 CA ASN A 2 3.911 0.173 -6.284 1.00 0.00 C ATOM 24 C ASN A 2 4.327 0.340 -4.822 1.00 0.00 C ATOM 25 O ASN A 2 4.581 -0.624 -4.127 1.00 0.00 O ATOM 26 CB ASN A 2 2.456 0.614 -6.452 1.00 0.00 C ATOM 27 CG ASN A 2 2.114 0.695 -7.941 1.00 0.00 C ATOM 28 OD1 ASN A 2 1.201 0.040 -8.402 1.00 0.00 O ATOM 29 ND2 ASN A 2 2.813 1.478 -8.718 1.00 0.00 N ATOM 0 H ASN A 2 3.191 -1.808 -6.628 1.00 0.00 H new ATOM 0 HA ASN A 2 4.549 0.786 -6.921 1.00 0.00 H new ATOM 0 HB2 ASN A 2 1.791 -0.092 -5.954 1.00 0.00 H new ATOM 0 HB3 ASN A 2 2.302 1.584 -5.980 1.00 0.00 H new ATOM 0 HD21 ASN A 2 2.592 1.539 -9.712 1.00 0.00 H new ATOM 0 HD22 ASN A 2 3.580 2.028 -8.331 1.00 0.00 H new ATOM 36 N TRP A 3 4.399 1.553 -4.350 1.00 0.00 N ATOM 37 CA TRP A 3 4.801 1.780 -2.934 1.00 0.00 C ATOM 38 C TRP A 3 3.702 2.557 -2.207 1.00 0.00 C ATOM 39 O TRP A 3 3.702 2.667 -0.997 1.00 0.00 O ATOM 40 CB TRP A 3 6.104 2.578 -2.903 1.00 0.00 C ATOM 41 CG TRP A 3 6.844 2.291 -1.635 1.00 0.00 C ATOM 42 CD1 TRP A 3 7.432 3.229 -0.857 1.00 0.00 C ATOM 43 CD2 TRP A 3 7.090 1.007 -0.985 1.00 0.00 C ATOM 44 NE1 TRP A 3 8.021 2.603 0.227 1.00 0.00 N ATOM 45 CE2 TRP A 3 7.839 1.242 0.192 1.00 0.00 C ATOM 46 CE3 TRP A 3 6.744 -0.323 -1.294 1.00 0.00 C ATOM 47 CZ2 TRP A 3 8.230 0.205 1.030 1.00 0.00 C ATOM 48 CZ3 TRP A 3 7.138 -1.374 -0.447 1.00 0.00 C ATOM 49 CH2 TRP A 3 7.881 -1.110 0.712 1.00 0.00 C ATOM 0 H TRP A 3 4.197 2.398 -4.884 1.00 0.00 H new ATOM 0 HA TRP A 3 4.949 0.821 -2.437 1.00 0.00 H new ATOM 0 HB2 TRP A 3 6.722 2.317 -3.762 1.00 0.00 H new ATOM 0 HB3 TRP A 3 5.890 3.644 -2.977 1.00 0.00 H new ATOM 0 HD1 TRP A 3 7.440 4.292 -1.050 1.00 0.00 H new ATOM 0 HE1 TRP A 3 8.529 3.093 0.963 1.00 0.00 H new ATOM 0 HE3 TRP A 3 6.173 -0.537 -2.186 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 8.801 0.414 1.923 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 6.867 -2.391 -0.691 1.00 0.00 H new ATOM 0 HH2 TRP A 3 8.183 -1.921 1.358 1.00 0.00 H new ATOM 60 N LYS A 4 2.763 3.095 -2.933 1.00 0.00 N ATOM 61 CA LYS A 4 1.663 3.860 -2.283 1.00 0.00 C ATOM 62 C LYS A 4 0.394 3.010 -2.293 1.00 0.00 C ATOM 63 O LYS A 4 -0.531 3.236 -1.539 1.00 0.00 O ATOM 64 CB LYS A 4 1.420 5.147 -3.063 1.00 0.00 C ATOM 65 CG LYS A 4 0.652 6.140 -2.189 1.00 0.00 C ATOM 66 CD LYS A 4 0.278 7.368 -3.019 1.00 0.00 C ATOM 67 CE LYS A 4 -1.242 7.436 -3.176 1.00 0.00 C ATOM 68 NZ LYS A 4 -1.710 8.820 -2.882 1.00 0.00 N ATOM 0 H LYS A 4 2.710 3.038 -3.950 1.00 0.00 H new ATOM 0 HA LYS A 4 1.934 4.103 -1.256 1.00 0.00 H new ATOM 0 HB2 LYS A 4 2.370 5.580 -3.374 1.00 0.00 H new ATOM 0 HB3 LYS A 4 0.855 4.933 -3.970 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -0.247 5.670 -1.790 1.00 0.00 H new ATOM 0 HG3 LYS A 4 1.262 6.437 -1.336 1.00 0.00 H new ATOM 0 HD2 LYS A 4 0.645 8.273 -2.534 1.00 0.00 H new ATOM 0 HD3 LYS A 4 0.753 7.316 -3.999 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -1.527 7.152 -4.189 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -1.720 6.727 -2.500 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -2.743 8.867 -2.989 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -1.450 9.075 -1.908 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -1.263 9.486 -3.544 1.00 0.00 H new ATOM 82 N GLY A 5 0.363 2.016 -3.132 1.00 0.00 N ATOM 83 CA GLY A 5 -0.817 1.116 -3.193 1.00 0.00 C ATOM 84 C GLY A 5 -0.403 -0.232 -2.612 1.00 0.00 C ATOM 85 O GLY A 5 -1.121 -1.209 -2.682 1.00 0.00 O ATOM 0 H GLY A 5 1.113 1.787 -3.784 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -1.649 1.537 -2.628 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -1.157 1.001 -4.222 1.00 0.00 H new ATOM 89 N ILE A 6 0.767 -0.275 -2.037 1.00 0.00 N ATOM 90 CA ILE A 6 1.279 -1.526 -1.434 1.00 0.00 C ATOM 91 C ILE A 6 1.934 -1.155 -0.101 1.00 0.00 C ATOM 92 O ILE A 6 1.756 -1.823 0.898 1.00 0.00 O ATOM 93 CB ILE A 6 2.305 -2.153 -2.392 1.00 0.00 C ATOM 94 CG1 ILE A 6 1.593 -3.143 -3.315 1.00 0.00 C ATOM 95 CG2 ILE A 6 3.402 -2.890 -1.613 1.00 0.00 C ATOM 96 CD1 ILE A 6 1.313 -2.472 -4.660 1.00 0.00 C ATOM 0 H ILE A 6 1.398 0.523 -1.961 1.00 0.00 H new ATOM 0 HA ILE A 6 0.482 -2.249 -1.264 1.00 0.00 H new ATOM 0 HB ILE A 6 2.767 -1.357 -2.975 1.00 0.00 H new ATOM 0 HG12 ILE A 6 2.210 -4.030 -3.460 1.00 0.00 H new ATOM 0 HG13 ILE A 6 0.660 -3.475 -2.860 1.00 0.00 H new ATOM 0 HG21 ILE A 6 4.116 -3.325 -2.313 1.00 0.00 H new ATOM 0 HG22 ILE A 6 3.918 -2.188 -0.958 1.00 0.00 H new ATOM 0 HG23 ILE A 6 2.953 -3.682 -1.014 1.00 0.00 H new ATOM 0 HD11 ILE A 6 0.806 -3.176 -5.319 1.00 0.00 H new ATOM 0 HD12 ILE A 6 0.680 -1.598 -4.506 1.00 0.00 H new ATOM 0 HD13 ILE A 6 2.254 -2.162 -5.115 1.00 0.00 H new ATOM 108 N ALA A 7 2.668 -0.071 -0.076 1.00 0.00 N ATOM 109 CA ALA A 7 3.304 0.362 1.196 1.00 0.00 C ATOM 110 C ALA A 7 2.310 1.248 1.947 1.00 0.00 C ATOM 111 O ALA A 7 2.625 1.850 2.954 1.00 0.00 O ATOM 112 CB ALA A 7 4.575 1.158 0.891 1.00 0.00 C ATOM 0 H ALA A 7 2.851 0.528 -0.881 1.00 0.00 H new ATOM 0 HA ALA A 7 3.570 -0.505 1.801 1.00 0.00 H new ATOM 0 HB1 ALA A 7 5.039 1.474 1.825 1.00 0.00 H new ATOM 0 HB2 ALA A 7 5.271 0.532 0.333 1.00 0.00 H new ATOM 0 HB3 ALA A 7 4.321 2.036 0.297 1.00 0.00 H new ATOM 118 N ALA A 8 1.103 1.329 1.448 1.00 0.00 N ATOM 119 CA ALA A 8 0.065 2.171 2.106 1.00 0.00 C ATOM 120 C ALA A 8 -1.317 1.524 1.934 1.00 0.00 C ATOM 121 O ALA A 8 -2.201 1.725 2.739 1.00 0.00 O ATOM 122 CB ALA A 8 0.058 3.562 1.468 1.00 0.00 C ATOM 0 H ALA A 8 0.792 0.843 0.607 1.00 0.00 H new ATOM 0 HA ALA A 8 0.292 2.256 3.169 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -0.701 4.179 1.949 1.00 0.00 H new ATOM 0 HB2 ALA A 8 1.036 4.026 1.595 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -0.166 3.474 0.405 1.00 0.00 H new ATOM 128 N MET A 9 -1.512 0.751 0.893 1.00 0.00 N ATOM 129 CA MET A 9 -2.831 0.094 0.674 1.00 0.00 C ATOM 130 C MET A 9 -2.924 -1.150 1.574 1.00 0.00 C ATOM 131 O MET A 9 -3.238 -1.047 2.741 1.00 0.00 O ATOM 132 CB MET A 9 -2.952 -0.287 -0.811 1.00 0.00 C ATOM 133 CG MET A 9 -4.419 -0.510 -1.187 1.00 0.00 C ATOM 134 SD MET A 9 -5.070 -1.963 -0.324 1.00 0.00 S ATOM 135 CE MET A 9 -5.670 -2.849 -1.784 1.00 0.00 C ATOM 0 H MET A 9 -0.808 0.548 0.184 1.00 0.00 H new ATOM 0 HA MET A 9 -3.648 0.768 0.930 1.00 0.00 H new ATOM 0 HB2 MET A 9 -2.527 0.502 -1.431 1.00 0.00 H new ATOM 0 HB3 MET A 9 -2.378 -1.192 -1.009 1.00 0.00 H new ATOM 0 HG2 MET A 9 -5.007 0.370 -0.927 1.00 0.00 H new ATOM 0 HG3 MET A 9 -4.509 -0.647 -2.265 1.00 0.00 H new ATOM 0 HE1 MET A 9 -6.119 -3.794 -1.477 1.00 0.00 H new ATOM 0 HE2 MET A 9 -6.416 -2.242 -2.297 1.00 0.00 H new ATOM 0 HE3 MET A 9 -4.836 -3.046 -2.458 1.00 0.00 H new ATOM 145 N ALA A 10 -2.649 -2.319 1.061 1.00 0.00 N ATOM 146 CA ALA A 10 -2.718 -3.532 1.916 1.00 0.00 C ATOM 147 C ALA A 10 -1.973 -3.255 3.217 1.00 0.00 C ATOM 148 O ALA A 10 -2.303 -3.787 4.259 1.00 0.00 O ATOM 149 CB ALA A 10 -2.065 -4.712 1.192 1.00 0.00 C ATOM 0 H ALA A 10 -2.381 -2.483 0.091 1.00 0.00 H new ATOM 0 HA ALA A 10 -3.759 -3.778 2.127 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -2.118 -5.600 1.822 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -2.590 -4.900 0.256 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -1.021 -4.478 0.982 1.00 0.00 H new ATOM 155 N LYS A 11 -0.974 -2.416 3.171 1.00 0.00 N ATOM 156 CA LYS A 11 -0.222 -2.100 4.413 1.00 0.00 C ATOM 157 C LYS A 11 -1.115 -1.264 5.328 1.00 0.00 C ATOM 158 O LYS A 11 -1.198 -1.503 6.517 1.00 0.00 O ATOM 159 CB LYS A 11 1.041 -1.314 4.064 1.00 0.00 C ATOM 160 CG LYS A 11 2.150 -2.287 3.655 1.00 0.00 C ATOM 161 CD LYS A 11 3.142 -2.447 4.809 1.00 0.00 C ATOM 162 CE LYS A 11 4.484 -1.833 4.413 1.00 0.00 C ATOM 163 NZ LYS A 11 4.856 -0.779 5.397 1.00 0.00 N ATOM 0 H LYS A 11 -0.649 -1.939 2.330 1.00 0.00 H new ATOM 0 HA LYS A 11 0.065 -3.022 4.918 1.00 0.00 H new ATOM 0 HB2 LYS A 11 0.836 -0.617 3.251 1.00 0.00 H new ATOM 0 HB3 LYS A 11 1.361 -0.720 4.920 1.00 0.00 H new ATOM 0 HG2 LYS A 11 1.721 -3.254 3.394 1.00 0.00 H new ATOM 0 HG3 LYS A 11 2.664 -1.916 2.768 1.00 0.00 H new ATOM 0 HD2 LYS A 11 2.757 -1.960 5.705 1.00 0.00 H new ATOM 0 HD3 LYS A 11 3.269 -3.502 5.050 1.00 0.00 H new ATOM 0 HE2 LYS A 11 5.254 -2.604 4.381 1.00 0.00 H new ATOM 0 HE3 LYS A 11 4.420 -1.405 3.412 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 5.769 -0.360 5.129 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 4.125 -0.039 5.406 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 4.934 -1.201 6.345 1.00 0.00 H new ATOM 177 N LYS A 12 -1.793 -0.286 4.786 1.00 0.00 N ATOM 178 CA LYS A 12 -2.685 0.551 5.639 1.00 0.00 C ATOM 179 C LYS A 12 -4.151 0.264 5.292 1.00 0.00 C ATOM 180 O LYS A 12 -4.924 -0.159 6.129 1.00 0.00 O ATOM 181 CB LYS A 12 -2.380 2.030 5.402 1.00 0.00 C ATOM 182 CG LYS A 12 -2.407 2.773 6.739 1.00 0.00 C ATOM 183 CD LYS A 12 -1.087 2.545 7.477 1.00 0.00 C ATOM 184 CE LYS A 12 -0.275 3.842 7.488 1.00 0.00 C ATOM 185 NZ LYS A 12 0.653 3.855 6.321 1.00 0.00 N ATOM 0 H LYS A 12 -1.768 -0.033 3.798 1.00 0.00 H new ATOM 0 HA LYS A 12 -2.511 0.310 6.688 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -1.403 2.141 4.931 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -3.113 2.459 4.719 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -2.563 3.839 6.572 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -3.241 2.420 7.346 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -1.281 2.217 8.498 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -0.519 1.752 6.990 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -0.943 4.702 7.445 1.00 0.00 H new ATOM 0 HE3 LYS A 12 0.290 3.923 8.417 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 1.206 4.736 6.327 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 1.298 3.041 6.381 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 0.104 3.797 5.440 1.00 0.00 H new ATOM 199 N LEU A 13 -4.539 0.490 4.066 1.00 0.00 N ATOM 200 CA LEU A 13 -5.949 0.231 3.662 1.00 0.00 C ATOM 201 C LEU A 13 -6.318 -1.223 3.973 1.00 0.00 C ATOM 202 O LEU A 13 -7.063 -1.497 4.891 1.00 0.00 O ATOM 203 CB LEU A 13 -6.100 0.487 2.162 1.00 0.00 C ATOM 204 CG LEU A 13 -7.365 1.303 1.906 1.00 0.00 C ATOM 205 CD1 LEU A 13 -7.212 2.690 2.531 1.00 0.00 C ATOM 206 CD2 LEU A 13 -7.578 1.444 0.397 1.00 0.00 C ATOM 0 H LEU A 13 -3.936 0.845 3.324 1.00 0.00 H new ATOM 0 HA LEU A 13 -6.612 0.895 4.216 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -5.228 1.021 1.784 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -6.151 -0.460 1.625 1.00 0.00 H new ATOM 0 HG LEU A 13 -8.222 0.798 2.351 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -8.115 3.273 2.348 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -7.056 2.590 3.605 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -6.356 3.197 2.086 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -8.480 2.026 0.210 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -6.721 1.951 -0.046 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -7.685 0.455 -0.049 1.00 0.00 H new ATOM 218 N LEU A 14 -5.806 -2.159 3.216 1.00 0.00 N ATOM 219 CA LEU A 14 -6.142 -3.589 3.484 1.00 0.00 C ATOM 220 C LEU A 14 -5.211 -4.137 4.566 1.00 0.00 C ATOM 221 O LEU A 14 -5.077 -5.334 4.728 1.00 0.00 O ATOM 222 CB LEU A 14 -5.971 -4.409 2.202 1.00 0.00 C ATOM 223 CG LEU A 14 -7.314 -5.015 1.795 1.00 0.00 C ATOM 224 CD1 LEU A 14 -7.855 -5.880 2.936 1.00 0.00 C ATOM 225 CD2 LEU A 14 -8.309 -3.893 1.492 1.00 0.00 C ATOM 0 H LEU A 14 -5.175 -1.997 2.431 1.00 0.00 H new ATOM 0 HA LEU A 14 -7.176 -3.659 3.822 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -5.590 -3.775 1.402 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -5.237 -5.199 2.360 1.00 0.00 H new ATOM 0 HG LEU A 14 -7.177 -5.632 0.907 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -8.813 -6.311 2.643 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -7.148 -6.681 3.152 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -7.991 -5.265 3.826 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -9.267 -4.325 1.202 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -8.443 -3.276 2.381 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -7.927 -3.278 0.678 1.00 0.00 H new HETATM 237 N NH2 A 15 -4.554 -3.303 5.326 1.00 0.00 N TER 240 NH2 A 15