USER MOD reduce.3.24.130724 H: found=0, std=0, add=88, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 86 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 Set 1.1: A 3 TYR OH : rot -76:sc= 0.595 USER MOD Set 1.2: A 7 HIS : no HE2:sc= 0.499 K(o=1.1,f=-0.23) USER MOD Single : A 1 ILE N :NH3+ -154:sc= -5.8! (180deg=-8.4!) USER MOD Single : A 2 ASN :FLIP amide:sc= -0.822! C(o=-5.1!,f=-0.82!) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 0.693 -4.854 -3.865 1.00 0.00 N ATOM 2 CA ILE A 1 0.671 -5.958 -2.920 1.00 0.00 C ATOM 3 C ILE A 1 -0.317 -5.640 -1.796 1.00 0.00 C ATOM 4 O ILE A 1 -0.641 -4.478 -1.559 1.00 0.00 O ATOM 5 CB ILE A 1 2.085 -6.270 -2.426 1.00 0.00 C ATOM 6 CG1 ILE A 1 3.134 -5.807 -3.439 1.00 0.00 C ATOM 7 CG2 ILE A 1 2.232 -7.754 -2.087 1.00 0.00 C ATOM 8 CD1 ILE A 1 3.649 -4.408 -3.094 1.00 0.00 C ATOM 0 H1 ILE A 1 0.981 -5.204 -4.801 1.00 0.00 H new ATOM 0 H2 ILE A 1 -0.256 -4.433 -3.929 1.00 0.00 H new ATOM 0 H3 ILE A 1 1.370 -4.134 -3.542 1.00 0.00 H new ATOM 0 HA ILE A 1 0.321 -6.869 -3.406 1.00 0.00 H new ATOM 0 HB ILE A 1 2.257 -5.711 -1.506 1.00 0.00 H new ATOM 0 HG12 ILE A 1 3.966 -6.511 -3.454 1.00 0.00 H new ATOM 0 HG13 ILE A 1 2.702 -5.803 -4.440 1.00 0.00 H new ATOM 0 HG21 ILE A 1 3.246 -7.949 -1.738 1.00 0.00 H new ATOM 0 HG22 ILE A 1 1.522 -8.020 -1.304 1.00 0.00 H new ATOM 0 HG23 ILE A 1 2.033 -8.352 -2.976 1.00 0.00 H new ATOM 0 HD11 ILE A 1 4.393 -4.103 -3.829 1.00 0.00 H new ATOM 0 HD12 ILE A 1 2.819 -3.702 -3.104 1.00 0.00 H new ATOM 0 HD13 ILE A 1 4.102 -4.421 -2.103 1.00 0.00 H new ATOM 20 N ASN A 2 -0.769 -6.695 -1.133 1.00 0.00 N ATOM 21 CA ASN A 2 -1.713 -6.543 -0.039 1.00 0.00 C ATOM 22 C ASN A 2 -1.185 -5.496 0.944 1.00 0.00 C ATOM 23 O ASN A 2 -1.936 -4.638 1.405 1.00 0.00 O ATOM 24 CB ASN A 2 -1.890 -7.859 0.722 1.00 0.00 C ATOM 25 CG ASN A 2 -0.735 -8.087 1.699 1.00 0.00 C ATOM 26 OD1 ASN A 2 0.441 -8.280 1.109 1.00 0.00 O flip ATOM 27 ND2 ASN A 2 -0.900 -8.089 2.907 1.00 0.00 N flip ATOM 0 H ASN A 2 -0.499 -7.658 -1.333 1.00 0.00 H new ATOM 0 HA ASN A 2 -2.671 -6.238 -0.460 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -2.834 -7.844 1.267 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -1.942 -8.687 0.016 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -1.831 -7.934 3.295 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -0.107 -8.245 3.530 1.00 0.00 H new ATOM 34 N TYR A 3 0.103 -5.601 1.235 1.00 0.00 N ATOM 35 CA TYR A 3 0.740 -4.673 2.154 1.00 0.00 C ATOM 36 C TYR A 3 0.869 -3.283 1.529 1.00 0.00 C ATOM 37 O TYR A 3 0.992 -2.287 2.240 1.00 0.00 O ATOM 38 CB TYR A 3 2.140 -5.233 2.415 1.00 0.00 C ATOM 39 CG TYR A 3 3.147 -4.190 2.902 1.00 0.00 C ATOM 40 CD1 TYR A 3 2.974 -3.583 4.130 1.00 0.00 C ATOM 41 CD2 TYR A 3 4.229 -3.854 2.113 1.00 0.00 C ATOM 42 CE1 TYR A 3 3.922 -2.601 4.588 1.00 0.00 C ATOM 43 CE2 TYR A 3 5.177 -2.872 2.572 1.00 0.00 C ATOM 44 CZ TYR A 3 4.977 -2.294 3.786 1.00 0.00 C ATOM 45 OH TYR A 3 5.872 -1.366 4.219 1.00 0.00 O ATOM 0 H TYR A 3 0.723 -6.314 0.851 1.00 0.00 H new ATOM 0 HA TYR A 3 0.152 -4.573 3.066 1.00 0.00 H new ATOM 0 HB2 TYR A 3 2.069 -6.029 3.157 1.00 0.00 H new ATOM 0 HB3 TYR A 3 2.516 -5.685 1.497 1.00 0.00 H new ATOM 0 HD1 TYR A 3 2.127 -3.845 4.747 1.00 0.00 H new ATOM 0 HD2 TYR A 3 4.364 -4.328 1.152 1.00 0.00 H new ATOM 0 HE1 TYR A 3 3.798 -2.119 5.547 1.00 0.00 H new ATOM 0 HE2 TYR A 3 6.028 -2.601 1.965 1.00 0.00 H new ATOM 0 HH TYR A 3 5.488 -0.470 4.119 1.00 0.00 H new ATOM 55 N TRP A 4 0.837 -3.259 0.204 1.00 0.00 N ATOM 56 CA TRP A 4 0.948 -2.007 -0.525 1.00 0.00 C ATOM 57 C TRP A 4 -0.163 -1.076 -0.038 1.00 0.00 C ATOM 58 O TRP A 4 -0.022 0.145 -0.089 1.00 0.00 O ATOM 59 CB TRP A 4 0.909 -2.247 -2.035 1.00 0.00 C ATOM 60 CG TRP A 4 1.930 -1.424 -2.823 1.00 0.00 C ATOM 61 CD1 TRP A 4 1.701 -0.573 -3.833 1.00 0.00 C ATOM 62 CD2 TRP A 4 3.359 -1.408 -2.624 1.00 0.00 C ATOM 63 NE1 TRP A 4 2.873 -0.012 -4.297 1.00 0.00 N ATOM 64 CE2 TRP A 4 3.913 -0.537 -3.539 1.00 0.00 C ATOM 65 CE3 TRP A 4 4.157 -2.108 -1.702 1.00 0.00 C ATOM 66 CZ2 TRP A 4 5.288 -0.283 -3.621 1.00 0.00 C ATOM 67 CZ3 TRP A 4 5.529 -1.844 -1.797 1.00 0.00 C ATOM 68 CH2 TRP A 4 6.102 -0.969 -2.712 1.00 0.00 C ATOM 0 H TRP A 4 0.736 -4.087 -0.383 1.00 0.00 H new ATOM 0 HA TRP A 4 1.909 -1.531 -0.331 1.00 0.00 H new ATOM 0 HB2 TRP A 4 1.084 -3.305 -2.229 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -0.091 -2.016 -2.403 1.00 0.00 H new ATOM 0 HD1 TRP A 4 0.722 -0.354 -4.233 1.00 0.00 H new ATOM 0 HE1 TRP A 4 2.960 0.663 -5.056 1.00 0.00 H new ATOM 0 HE3 TRP A 4 3.745 -2.795 -0.978 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 5.698 0.405 -4.346 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 6.188 -2.356 -1.111 1.00 0.00 H new ATOM 0 HH2 TRP A 4 7.171 -0.819 -2.722 1.00 0.00 H new ATOM 79 N LEU A 5 -1.244 -1.688 0.423 1.00 0.00 N ATOM 80 CA LEU A 5 -2.380 -0.928 0.919 1.00 0.00 C ATOM 81 C LEU A 5 -1.908 0.031 2.013 1.00 0.00 C ATOM 82 O LEU A 5 -2.569 1.029 2.297 1.00 0.00 O ATOM 83 CB LEU A 5 -3.500 -1.870 1.366 1.00 0.00 C ATOM 84 CG LEU A 5 -4.889 -1.580 0.794 1.00 0.00 C ATOM 85 CD1 LEU A 5 -4.874 -1.638 -0.735 1.00 0.00 C ATOM 86 CD2 LEU A 5 -5.936 -2.521 1.393 1.00 0.00 C ATOM 0 H LEU A 5 -1.358 -2.701 0.464 1.00 0.00 H new ATOM 0 HA LEU A 5 -2.807 -0.318 0.124 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -3.222 -2.888 1.093 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -3.563 -1.837 2.454 1.00 0.00 H new ATOM 0 HG LEU A 5 -5.170 -0.565 1.076 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -5.873 -1.428 -1.117 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -4.175 -0.896 -1.120 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -4.563 -2.631 -1.058 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -6.914 -2.294 0.970 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -5.672 -3.553 1.163 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -5.969 -2.388 2.474 1.00 0.00 H new ATOM 98 N ALA A 6 -0.768 -0.306 2.599 1.00 0.00 N ATOM 99 CA ALA A 6 -0.200 0.513 3.657 1.00 0.00 C ATOM 100 C ALA A 6 0.463 1.746 3.041 1.00 0.00 C ATOM 101 O ALA A 6 0.693 2.740 3.727 1.00 0.00 O ATOM 102 CB ALA A 6 0.779 -0.325 4.481 1.00 0.00 C ATOM 0 H ALA A 6 -0.223 -1.135 2.361 1.00 0.00 H new ATOM 0 HA ALA A 6 -0.980 0.862 4.333 1.00 0.00 H new ATOM 0 HB1 ALA A 6 1.205 0.289 5.274 1.00 0.00 H new ATOM 0 HB2 ALA A 6 0.252 -1.172 4.921 1.00 0.00 H new ATOM 0 HB3 ALA A 6 1.578 -0.690 3.836 1.00 0.00 H new ATOM 108 N HIS A 7 0.753 1.641 1.752 1.00 0.00 N ATOM 109 CA HIS A 7 1.385 2.735 1.035 1.00 0.00 C ATOM 110 C HIS A 7 0.590 3.044 -0.235 1.00 0.00 C ATOM 111 O HIS A 7 1.097 3.698 -1.145 1.00 0.00 O ATOM 112 CB HIS A 7 2.856 2.422 0.753 1.00 0.00 C ATOM 113 CG HIS A 7 3.700 2.265 1.995 1.00 0.00 C ATOM 114 ND1 HIS A 7 4.125 3.342 2.754 1.00 0.00 N ATOM 115 CD2 HIS A 7 4.191 1.147 2.603 1.00 0.00 C ATOM 116 CE1 HIS A 7 4.841 2.881 3.769 1.00 0.00 C ATOM 117 NE2 HIS A 7 4.881 1.521 3.674 1.00 0.00 N ATOM 0 H HIS A 7 0.562 0.814 1.186 1.00 0.00 H new ATOM 0 HA HIS A 7 1.377 3.632 1.654 1.00 0.00 H new ATOM 0 HB2 HIS A 7 2.916 1.505 0.167 1.00 0.00 H new ATOM 0 HB3 HIS A 7 3.275 3.220 0.140 1.00 0.00 H new ATOM 0 HD1 HIS A 7 3.922 4.323 2.564 1.00 0.00 H new ATOM 0 HD2 HIS A 7 4.044 0.130 2.270 1.00 0.00 H new ATOM 0 HE1 HIS A 7 5.311 3.478 4.537 1.00 0.00 H new ATOM 126 N ALA A 8 -0.643 2.560 -0.255 1.00 0.00 N ATOM 127 CA ALA A 8 -1.513 2.776 -1.399 1.00 0.00 C ATOM 128 C ALA A 8 -1.765 4.276 -1.566 1.00 0.00 C ATOM 129 O ALA A 8 -1.096 4.937 -2.359 1.00 0.00 O ATOM 130 CB ALA A 8 -2.809 1.985 -1.212 1.00 0.00 C ATOM 0 H ALA A 8 -1.060 2.019 0.502 1.00 0.00 H new ATOM 0 HA ALA A 8 -1.041 2.417 -2.313 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -3.461 2.147 -2.070 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -2.578 0.923 -1.127 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -3.312 2.320 -0.305 1.00 0.00 H new ATOM 136 N LYS A 9 -2.732 4.770 -0.806 1.00 0.00 N ATOM 137 CA LYS A 9 -3.081 6.179 -0.861 1.00 0.00 C ATOM 138 C LYS A 9 -1.805 7.010 -1.018 1.00 0.00 C ATOM 139 O LYS A 9 -1.756 7.929 -1.834 1.00 0.00 O ATOM 140 CB LYS A 9 -3.922 6.570 0.356 1.00 0.00 C ATOM 141 CG LYS A 9 -5.417 6.501 0.034 1.00 0.00 C ATOM 142 CD LYS A 9 -6.057 7.888 0.103 1.00 0.00 C ATOM 143 CE LYS A 9 -6.245 8.476 -1.297 1.00 0.00 C ATOM 144 NZ LYS A 9 -7.582 8.129 -1.830 1.00 0.00 N ATOM 0 H LYS A 9 -3.284 4.219 -0.149 1.00 0.00 H new ATOM 0 HA LYS A 9 -3.705 6.383 -1.731 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -3.695 5.905 1.189 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -3.661 7.579 0.674 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -5.559 6.080 -0.961 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -5.914 5.832 0.737 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -7.022 7.823 0.606 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -5.431 8.552 0.699 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -6.131 9.559 -1.261 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -5.471 8.096 -1.964 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -7.693 8.536 -2.781 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -7.677 7.095 -1.883 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -8.317 8.512 -1.201 1.00 0.00 H new ATOM 158 N ALA A 10 -0.805 6.657 -0.224 1.00 0.00 N ATOM 159 CA ALA A 10 0.467 7.358 -0.266 1.00 0.00 C ATOM 160 C ALA A 10 0.826 7.668 -1.720 1.00 0.00 C ATOM 161 O ALA A 10 1.119 6.761 -2.498 1.00 0.00 O ATOM 162 CB ALA A 10 1.537 6.517 0.433 1.00 0.00 C ATOM 0 H ALA A 10 -0.850 5.895 0.452 1.00 0.00 H new ATOM 0 HA ALA A 10 0.400 8.307 0.266 1.00 0.00 H new ATOM 0 HB1 ALA A 10 2.491 7.043 0.401 1.00 0.00 H new ATOM 0 HB2 ALA A 10 1.248 6.351 1.471 1.00 0.00 H new ATOM 0 HB3 ALA A 10 1.635 5.557 -0.075 1.00 0.00 H new ATOM 168 N GLY A 11 0.792 8.952 -2.044 1.00 0.00 N ATOM 169 CA GLY A 11 1.111 9.393 -3.391 1.00 0.00 C ATOM 170 C GLY A 11 2.536 8.992 -3.777 1.00 0.00 C ATOM 171 O GLY A 11 2.885 8.986 -4.956 1.00 0.00 O ATOM 0 H GLY A 11 0.548 9.701 -1.397 1.00 0.00 H new ATOM 0 HA2 GLY A 11 0.403 8.958 -4.097 1.00 0.00 H new ATOM 0 HA3 GLY A 11 1.003 10.476 -3.458 1.00 0.00 H new TER 175 GLY A 11