USER MOD reduce.3.24.130724 H: found=0, std=0, add=128, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 126 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 1 ILE N :NH3+ 176:sc= 0 (180deg=-0.0138) USER MOD Single : A 2 ASN : amide:sc= 0 K(o=0,f=-2.6) 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 -11.278 4.268 0.931 1.00 0.00 N ATOM 2 CA ILE A 1 -9.855 4.043 1.123 1.00 0.00 C ATOM 3 C ILE A 1 -9.645 2.689 1.804 1.00 0.00 C ATOM 4 O ILE A 1 -10.006 2.512 2.967 1.00 0.00 O ATOM 5 CB ILE A 1 -9.224 5.215 1.877 1.00 0.00 C ATOM 6 CG1 ILE A 1 -7.701 5.205 1.729 1.00 0.00 C ATOM 7 CG2 ILE A 1 -9.657 5.221 3.344 1.00 0.00 C ATOM 8 CD1 ILE A 1 -7.232 6.338 0.814 1.00 0.00 C ATOM 0 H1 ILE A 1 -11.429 5.216 0.530 1.00 0.00 H new ATOM 0 H2 ILE A 1 -11.658 3.552 0.279 1.00 0.00 H new ATOM 0 H3 ILE A 1 -11.767 4.197 1.846 1.00 0.00 H new ATOM 0 HA ILE A 1 -9.343 4.000 0.162 1.00 0.00 H new ATOM 0 HB ILE A 1 -9.585 6.142 1.432 1.00 0.00 H new ATOM 0 HG12 ILE A 1 -7.236 5.308 2.709 1.00 0.00 H new ATOM 0 HG13 ILE A 1 -7.378 4.247 1.322 1.00 0.00 H new ATOM 0 HG21 ILE A 1 -9.194 6.064 3.857 1.00 0.00 H new ATOM 0 HG22 ILE A 1 -10.742 5.312 3.403 1.00 0.00 H new ATOM 0 HG23 ILE A 1 -9.344 4.291 3.819 1.00 0.00 H new ATOM 0 HD11 ILE A 1 -6.146 6.308 0.726 1.00 0.00 H new ATOM 0 HD12 ILE A 1 -7.680 6.218 -0.173 1.00 0.00 H new ATOM 0 HD13 ILE A 1 -7.536 7.296 1.236 1.00 0.00 H new ATOM 20 N ASN A 2 -9.062 1.768 1.051 1.00 0.00 N ATOM 21 CA ASN A 2 -8.800 0.435 1.568 1.00 0.00 C ATOM 22 C ASN A 2 -7.395 0.394 2.173 1.00 0.00 C ATOM 23 O ASN A 2 -6.412 0.670 1.487 1.00 0.00 O ATOM 24 CB ASN A 2 -8.865 -0.610 0.453 1.00 0.00 C ATOM 25 CG ASN A 2 -9.240 -1.985 1.010 1.00 0.00 C ATOM 26 OD1 ASN A 2 -8.438 -2.678 1.615 1.00 0.00 O ATOM 27 ND2 ASN A 2 -10.499 -2.339 0.774 1.00 0.00 N ATOM 0 H ASN A 2 -8.764 1.918 0.087 1.00 0.00 H new ATOM 0 HA ASN A 2 -9.557 0.209 2.319 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -9.597 -0.304 -0.294 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -7.901 -0.669 -0.052 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -10.847 -3.239 1.106 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -11.118 -1.711 0.261 1.00 0.00 H new ATOM 34 N TRP A 3 -7.346 0.048 3.451 1.00 0.00 N ATOM 35 CA TRP A 3 -6.078 -0.031 4.157 1.00 0.00 C ATOM 36 C TRP A 3 -5.171 -0.997 3.391 1.00 0.00 C ATOM 37 O TRP A 3 -4.009 -0.690 3.133 1.00 0.00 O ATOM 38 CB TRP A 3 -6.288 -0.438 5.616 1.00 0.00 C ATOM 39 CG TRP A 3 -6.267 0.735 6.599 1.00 0.00 C ATOM 40 CD1 TRP A 3 -7.134 1.752 6.688 1.00 0.00 C ATOM 41 CD2 TRP A 3 -5.290 0.972 7.634 1.00 0.00 C ATOM 42 NE1 TRP A 3 -6.790 2.624 7.700 1.00 0.00 N ATOM 43 CE2 TRP A 3 -5.632 2.134 8.294 1.00 0.00 C ATOM 44 CE3 TRP A 3 -4.154 0.229 8.001 1.00 0.00 C ATOM 45 CZ2 TRP A 3 -4.891 2.657 9.361 1.00 0.00 C ATOM 46 CZ3 TRP A 3 -3.424 0.764 9.069 1.00 0.00 C ATOM 47 CH2 TRP A 3 -3.756 1.933 9.744 1.00 0.00 C ATOM 0 H TRP A 3 -8.164 -0.181 4.016 1.00 0.00 H new ATOM 0 HA TRP A 3 -5.595 0.945 4.194 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -7.243 -0.955 5.704 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -5.513 -1.150 5.899 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -7.995 1.874 6.047 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -7.292 3.472 7.964 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -3.867 -0.683 7.498 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -5.180 3.570 9.861 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -2.541 0.231 9.391 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -3.141 2.281 10.561 1.00 0.00 H new ATOM 58 N LYS A 4 -5.738 -2.146 3.050 1.00 0.00 N ATOM 59 CA LYS A 4 -4.995 -3.158 2.319 1.00 0.00 C ATOM 60 C LYS A 4 -4.639 -2.622 0.932 1.00 0.00 C ATOM 61 O LYS A 4 -3.566 -2.915 0.405 1.00 0.00 O ATOM 62 CB LYS A 4 -5.773 -4.475 2.289 1.00 0.00 C ATOM 63 CG LYS A 4 -4.822 -5.674 2.291 1.00 0.00 C ATOM 64 CD LYS A 4 -4.475 -6.102 0.863 1.00 0.00 C ATOM 65 CE LYS A 4 -5.028 -7.495 0.559 1.00 0.00 C ATOM 66 NZ LYS A 4 -5.707 -7.507 -0.756 1.00 0.00 N ATOM 0 H LYS A 4 -6.702 -2.398 3.267 1.00 0.00 H new ATOM 0 HA LYS A 4 -4.055 -3.380 2.825 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -6.435 -4.530 3.153 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -6.404 -4.508 1.401 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -3.910 -5.418 2.829 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -5.283 -6.507 2.822 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -4.884 -5.382 0.154 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -3.393 -6.100 0.732 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -4.217 -8.224 0.563 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -5.728 -7.793 1.339 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -6.077 -8.460 -0.947 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -6.493 -6.826 -0.747 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -5.029 -7.243 -1.499 1.00 0.00 H new ATOM 80 N GLY A 5 -5.558 -1.844 0.379 1.00 0.00 N ATOM 81 CA GLY A 5 -5.355 -1.264 -0.937 1.00 0.00 C ATOM 82 C GLY A 5 -4.158 -0.310 -0.936 1.00 0.00 C ATOM 83 O GLY A 5 -3.220 -0.485 -1.712 1.00 0.00 O ATOM 0 H GLY A 5 -6.446 -1.602 0.819 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -5.192 -2.057 -1.667 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -6.252 -0.727 -1.244 1.00 0.00 H new ATOM 87 N ILE A 6 -4.231 0.678 -0.057 1.00 0.00 N ATOM 88 CA ILE A 6 -3.165 1.660 0.055 1.00 0.00 C ATOM 89 C ILE A 6 -1.907 0.981 0.599 1.00 0.00 C ATOM 90 O ILE A 6 -0.795 1.303 0.184 1.00 0.00 O ATOM 91 CB ILE A 6 -3.626 2.858 0.887 1.00 0.00 C ATOM 92 CG1 ILE A 6 -4.081 2.417 2.279 1.00 0.00 C ATOM 93 CG2 ILE A 6 -4.711 3.650 0.154 1.00 0.00 C ATOM 94 CD1 ILE A 6 -3.062 2.825 3.345 1.00 0.00 C ATOM 0 H ILE A 6 -5.011 0.820 0.584 1.00 0.00 H new ATOM 0 HA ILE A 6 -2.912 2.061 -0.926 1.00 0.00 H new ATOM 0 HB ILE A 6 -2.776 3.526 1.023 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -5.049 2.863 2.507 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -4.216 1.336 2.295 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -5.021 4.496 0.767 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -4.317 4.015 -0.795 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -5.569 3.004 -0.033 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -3.410 2.499 4.325 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -2.101 2.358 3.128 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -2.947 3.909 3.343 1.00 0.00 H new ATOM 106 N ALA A 7 -2.125 0.054 1.521 1.00 0.00 N ATOM 107 CA ALA A 7 -1.022 -0.673 2.125 1.00 0.00 C ATOM 108 C ALA A 7 -0.199 -1.349 1.027 1.00 0.00 C ATOM 109 O ALA A 7 1.031 -1.324 1.063 1.00 0.00 O ATOM 110 CB ALA A 7 -1.569 -1.676 3.144 1.00 0.00 C ATOM 0 H ALA A 7 -3.049 -0.210 1.864 1.00 0.00 H new ATOM 0 HA ALA A 7 -0.361 0.009 2.660 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -0.742 -2.222 3.597 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -2.120 -1.143 3.919 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -2.235 -2.378 2.642 1.00 0.00 H new ATOM 116 N ALA A 8 -0.910 -1.936 0.075 1.00 0.00 N ATOM 117 CA ALA A 8 -0.260 -2.616 -1.033 1.00 0.00 C ATOM 118 C ALA A 8 0.626 -1.622 -1.786 1.00 0.00 C ATOM 119 O ALA A 8 1.764 -1.937 -2.132 1.00 0.00 O ATOM 120 CB ALA A 8 -1.320 -3.251 -1.934 1.00 0.00 C ATOM 0 H ALA A 8 -1.929 -1.955 0.048 1.00 0.00 H new ATOM 0 HA ALA A 8 0.381 -3.419 -0.668 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -0.833 -3.761 -2.765 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -1.903 -3.970 -1.359 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -1.980 -2.475 -2.321 1.00 0.00 H new ATOM 126 N MET A 9 0.071 -0.441 -2.019 1.00 0.00 N ATOM 127 CA MET A 9 0.797 0.601 -2.725 1.00 0.00 C ATOM 128 C MET A 9 2.049 1.017 -1.950 1.00 0.00 C ATOM 129 O MET A 9 3.127 1.146 -2.529 1.00 0.00 O ATOM 130 CB MET A 9 -0.112 1.816 -2.918 1.00 0.00 C ATOM 131 CG MET A 9 0.243 2.568 -4.202 1.00 0.00 C ATOM 132 SD MET A 9 1.293 3.961 -3.823 1.00 0.00 S ATOM 133 CE MET A 9 0.304 5.286 -4.494 1.00 0.00 C ATOM 0 H MET A 9 -0.873 -0.183 -1.731 1.00 0.00 H new ATOM 0 HA MET A 9 1.106 0.210 -3.695 1.00 0.00 H new ATOM 0 HB2 MET A 9 -1.152 1.494 -2.957 1.00 0.00 H new ATOM 0 HB3 MET A 9 -0.017 2.485 -2.063 1.00 0.00 H new ATOM 0 HG2 MET A 9 0.750 1.899 -4.897 1.00 0.00 H new ATOM 0 HG3 MET A 9 -0.666 2.911 -4.696 1.00 0.00 H new ATOM 0 HE1 MET A 9 0.816 6.236 -4.341 1.00 0.00 H new ATOM 0 HE2 MET A 9 0.153 5.123 -5.561 1.00 0.00 H new ATOM 0 HE3 MET A 9 -0.662 5.310 -3.990 1.00 0.00 H new ATOM 143 N ALA A 10 1.865 1.218 -0.654 1.00 0.00 N ATOM 144 CA ALA A 10 2.967 1.617 0.206 1.00 0.00 C ATOM 145 C ALA A 10 4.052 0.540 0.170 1.00 0.00 C ATOM 146 O ALA A 10 5.237 0.842 0.307 1.00 0.00 O ATOM 147 CB ALA A 10 2.444 1.871 1.621 1.00 0.00 C ATOM 0 H ALA A 10 0.969 1.112 -0.178 1.00 0.00 H new ATOM 0 HA ALA A 10 3.413 2.546 -0.148 1.00 0.00 H new ATOM 0 HB1 ALA A 10 3.270 2.170 2.266 1.00 0.00 H new ATOM 0 HB2 ALA A 10 1.697 2.665 1.596 1.00 0.00 H new ATOM 0 HB3 ALA A 10 1.991 0.959 2.011 1.00 0.00 H new ATOM 153 N LYS A 11 3.610 -0.695 -0.015 1.00 0.00 N ATOM 154 CA LYS A 11 4.529 -1.819 -0.069 1.00 0.00 C ATOM 155 C LYS A 11 5.203 -1.856 -1.442 1.00 0.00 C ATOM 156 O LYS A 11 6.338 -2.314 -1.569 1.00 0.00 O ATOM 157 CB LYS A 11 3.809 -3.119 0.297 1.00 0.00 C ATOM 158 CG LYS A 11 4.809 -4.251 0.538 1.00 0.00 C ATOM 159 CD LYS A 11 4.451 -5.040 1.799 1.00 0.00 C ATOM 160 CE LYS A 11 5.293 -6.313 1.906 1.00 0.00 C ATOM 161 NZ LYS A 11 6.417 -6.113 2.848 1.00 0.00 N ATOM 0 H LYS A 11 2.627 -0.942 -0.129 1.00 0.00 H new ATOM 0 HA LYS A 11 5.319 -1.700 0.672 1.00 0.00 H new ATOM 0 HB2 LYS A 11 3.206 -2.965 1.192 1.00 0.00 H new ATOM 0 HB3 LYS A 11 3.125 -3.398 -0.504 1.00 0.00 H new ATOM 0 HG2 LYS A 11 4.821 -4.920 -0.323 1.00 0.00 H new ATOM 0 HG3 LYS A 11 5.813 -3.839 0.635 1.00 0.00 H new ATOM 0 HD2 LYS A 11 4.612 -4.418 2.680 1.00 0.00 H new ATOM 0 HD3 LYS A 11 3.393 -5.300 1.782 1.00 0.00 H new ATOM 0 HE2 LYS A 11 4.670 -7.141 2.244 1.00 0.00 H new ATOM 0 HE3 LYS A 11 5.678 -6.585 0.923 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 6.978 -6.986 2.909 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 7.020 -5.337 2.509 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 6.043 -5.875 3.789 1.00 0.00 H new ATOM 175 N LYS A 12 4.476 -1.367 -2.436 1.00 0.00 N ATOM 176 CA LYS A 12 4.989 -1.338 -3.795 1.00 0.00 C ATOM 177 C LYS A 12 6.385 -0.709 -3.795 1.00 0.00 C ATOM 178 O LYS A 12 7.315 -1.255 -4.386 1.00 0.00 O ATOM 179 CB LYS A 12 3.999 -0.636 -4.727 1.00 0.00 C ATOM 180 CG LYS A 12 3.823 -1.420 -6.029 1.00 0.00 C ATOM 181 CD LYS A 12 5.023 -1.220 -6.956 1.00 0.00 C ATOM 182 CE LYS A 12 4.969 -2.189 -8.139 1.00 0.00 C ATOM 183 NZ LYS A 12 4.054 -1.680 -9.185 1.00 0.00 N ATOM 0 H LYS A 12 3.535 -0.988 -2.327 1.00 0.00 H new ATOM 0 HA LYS A 12 5.094 -2.351 -4.184 1.00 0.00 H new ATOM 0 HB2 LYS A 12 3.036 -0.531 -4.228 1.00 0.00 H new ATOM 0 HB3 LYS A 12 4.354 0.370 -4.949 1.00 0.00 H new ATOM 0 HG2 LYS A 12 3.704 -2.480 -5.806 1.00 0.00 H new ATOM 0 HG3 LYS A 12 2.912 -1.096 -6.532 1.00 0.00 H new ATOM 0 HD2 LYS A 12 5.037 -0.194 -7.322 1.00 0.00 H new ATOM 0 HD3 LYS A 12 5.947 -1.372 -6.398 1.00 0.00 H new ATOM 0 HE2 LYS A 12 5.968 -2.321 -8.554 1.00 0.00 H new ATOM 0 HE3 LYS A 12 4.633 -3.169 -7.799 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 4.029 -2.350 -9.980 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 3.098 -1.577 -8.789 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 4.391 -0.755 -9.521 1.00 0.00 H new ATOM 197 N LEU A 13 6.486 0.429 -3.125 1.00 0.00 N ATOM 198 CA LEU A 13 7.752 1.137 -3.040 1.00 0.00 C ATOM 199 C LEU A 13 8.733 0.319 -2.199 1.00 0.00 C ATOM 200 O LEU A 13 9.946 0.429 -2.372 1.00 0.00 O ATOM 201 CB LEU A 13 7.536 2.561 -2.521 1.00 0.00 C ATOM 202 CG LEU A 13 7.901 2.803 -1.055 1.00 0.00 C ATOM 203 CD1 LEU A 13 9.374 3.192 -0.914 1.00 0.00 C ATOM 204 CD2 LEU A 13 6.971 3.839 -0.422 1.00 0.00 C ATOM 0 H LEU A 13 5.712 0.879 -2.636 1.00 0.00 H new ATOM 0 HA LEU A 13 8.194 1.247 -4.030 1.00 0.00 H new ATOM 0 HB2 LEU A 13 8.120 3.244 -3.138 1.00 0.00 H new ATOM 0 HB3 LEU A 13 6.487 2.823 -2.662 1.00 0.00 H new ATOM 0 HG LEU A 13 7.761 1.870 -0.510 1.00 0.00 H new ATOM 0 HD11 LEU A 13 9.607 3.358 0.138 1.00 0.00 H new ATOM 0 HD12 LEU A 13 10.001 2.389 -1.302 1.00 0.00 H new ATOM 0 HD13 LEU A 13 9.564 4.106 -1.477 1.00 0.00 H new ATOM 0 HD21 LEU A 13 7.252 3.992 0.620 1.00 0.00 H new ATOM 0 HD22 LEU A 13 7.055 4.782 -0.963 1.00 0.00 H new ATOM 0 HD23 LEU A 13 5.942 3.483 -0.471 1.00 0.00 H new ATOM 216 N LEU A 14 8.172 -0.484 -1.307 1.00 0.00 N ATOM 217 CA LEU A 14 8.983 -1.321 -0.439 1.00 0.00 C ATOM 218 C LEU A 14 9.546 -2.492 -1.247 1.00 0.00 C ATOM 219 O LEU A 14 10.737 -2.787 -1.171 1.00 0.00 O ATOM 220 CB LEU A 14 8.182 -1.752 0.791 1.00 0.00 C ATOM 221 CG LEU A 14 8.954 -1.801 2.111 1.00 0.00 C ATOM 222 CD1 LEU A 14 8.674 -0.558 2.958 1.00 0.00 C ATOM 223 CD2 LEU A 14 8.654 -3.094 2.874 1.00 0.00 C ATOM 0 H LEU A 14 7.166 -0.573 -1.167 1.00 0.00 H new ATOM 0 HA LEU A 14 9.835 -0.759 -0.056 1.00 0.00 H new ATOM 0 HB2 LEU A 14 7.341 -1.069 0.910 1.00 0.00 H new ATOM 0 HB3 LEU A 14 7.765 -2.741 0.600 1.00 0.00 H new ATOM 0 HG LEU A 14 10.020 -1.801 1.883 1.00 0.00 H new ATOM 0 HD11 LEU A 14 9.235 -0.619 3.890 1.00 0.00 H new ATOM 0 HD12 LEU A 14 8.979 0.333 2.409 1.00 0.00 H new ATOM 0 HD13 LEU A 14 7.608 -0.501 3.179 1.00 0.00 H new ATOM 0 HD21 LEU A 14 9.215 -3.104 3.808 1.00 0.00 H new ATOM 0 HD22 LEU A 14 7.587 -3.149 3.091 1.00 0.00 H new ATOM 0 HD23 LEU A 14 8.946 -3.951 2.267 1.00 0.00 H new