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 -54:sc= -0.0991! USER MOD Set 1.2: A 7 HIS : no HE2:sc= 0.318 K(o=0.22,f=-11!) USER MOD Single : A 1 ILE N :NH3+ -130:sc= 0.117 (180deg=0) USER MOD Single : A 2 ASN :FLIP amide:sc= -0.0228 F(o=-1.3,f=-0.023) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 1.137 -8.565 -4.212 1.00 0.00 N ATOM 2 CA ILE A 1 1.395 -7.918 -2.937 1.00 0.00 C ATOM 3 C ILE A 1 0.063 -7.573 -2.267 1.00 0.00 C ATOM 4 O ILE A 1 -0.997 -7.984 -2.737 1.00 0.00 O ATOM 5 CB ILE A 1 2.319 -6.714 -3.124 1.00 0.00 C ATOM 6 CG1 ILE A 1 3.307 -6.594 -1.961 1.00 0.00 C ATOM 7 CG2 ILE A 1 1.512 -5.429 -3.325 1.00 0.00 C ATOM 8 CD1 ILE A 1 3.669 -5.132 -1.698 1.00 0.00 C ATOM 0 H1 ILE A 1 1.693 -9.442 -4.275 1.00 0.00 H new ATOM 0 H2 ILE A 1 0.125 -8.791 -4.288 1.00 0.00 H new ATOM 0 H3 ILE A 1 1.408 -7.926 -4.987 1.00 0.00 H new ATOM 0 HA ILE A 1 1.924 -8.595 -2.266 1.00 0.00 H new ATOM 0 HB ILE A 1 2.905 -6.871 -4.029 1.00 0.00 H new ATOM 0 HG12 ILE A 1 2.872 -7.032 -1.063 1.00 0.00 H new ATOM 0 HG13 ILE A 1 4.210 -7.161 -2.186 1.00 0.00 H new ATOM 0 HG21 ILE A 1 2.193 -4.588 -3.456 1.00 0.00 H new ATOM 0 HG22 ILE A 1 0.884 -5.528 -4.211 1.00 0.00 H new ATOM 0 HG23 ILE A 1 0.883 -5.254 -2.452 1.00 0.00 H new ATOM 0 HD11 ILE A 1 4.372 -5.075 -0.867 1.00 0.00 H new ATOM 0 HD12 ILE A 1 4.126 -4.704 -2.590 1.00 0.00 H new ATOM 0 HD13 ILE A 1 2.767 -4.573 -1.449 1.00 0.00 H new ATOM 20 N ASN A 2 0.161 -6.823 -1.179 1.00 0.00 N ATOM 21 CA ASN A 2 -1.022 -6.418 -0.440 1.00 0.00 C ATOM 22 C ASN A 2 -0.657 -5.279 0.514 1.00 0.00 C ATOM 23 O ASN A 2 -1.394 -4.300 0.628 1.00 0.00 O ATOM 24 CB ASN A 2 -1.573 -7.576 0.395 1.00 0.00 C ATOM 25 CG ASN A 2 -2.689 -7.098 1.326 1.00 0.00 C ATOM 26 OD1 ASN A 2 -3.470 -6.161 0.797 1.00 0.00 O flip ATOM 27 ND2 ASN A 2 -2.832 -7.551 2.450 1.00 0.00 N flip ATOM 0 H ASN A 2 1.042 -6.485 -0.792 1.00 0.00 H new ATOM 0 HA ASN A 2 -1.777 -6.101 -1.159 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -1.954 -8.356 -0.265 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -0.769 -8.020 0.983 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -2.196 -8.270 2.795 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -3.588 -7.211 3.045 1.00 0.00 H new ATOM 34 N TYR A 3 0.479 -5.444 1.175 1.00 0.00 N ATOM 35 CA TYR A 3 0.950 -4.442 2.115 1.00 0.00 C ATOM 36 C TYR A 3 0.970 -3.053 1.472 1.00 0.00 C ATOM 37 O TYR A 3 0.969 -2.042 2.172 1.00 0.00 O ATOM 38 CB TYR A 3 2.381 -4.843 2.478 1.00 0.00 C ATOM 39 CG TYR A 3 3.257 -3.677 2.941 1.00 0.00 C ATOM 40 CD1 TYR A 3 2.832 -2.863 3.972 1.00 0.00 C ATOM 41 CD2 TYR A 3 4.470 -3.439 2.329 1.00 0.00 C ATOM 42 CE1 TYR A 3 3.656 -1.765 4.408 1.00 0.00 C ATOM 43 CE2 TYR A 3 5.294 -2.342 2.765 1.00 0.00 C ATOM 44 CZ TYR A 3 4.846 -1.559 3.783 1.00 0.00 C ATOM 45 OH TYR A 3 5.624 -0.522 4.195 1.00 0.00 O ATOM 0 H TYR A 3 1.087 -6.257 1.078 1.00 0.00 H new ATOM 0 HA TYR A 3 0.295 -4.395 2.985 1.00 0.00 H new ATOM 0 HB2 TYR A 3 2.348 -5.594 3.267 1.00 0.00 H new ATOM 0 HB3 TYR A 3 2.847 -5.312 1.611 1.00 0.00 H new ATOM 0 HD1 TYR A 3 1.882 -3.049 4.451 1.00 0.00 H new ATOM 0 HD2 TYR A 3 4.802 -4.076 1.522 1.00 0.00 H new ATOM 0 HE1 TYR A 3 3.336 -1.120 5.213 1.00 0.00 H new ATOM 0 HE2 TYR A 3 6.246 -2.145 2.295 1.00 0.00 H new ATOM 0 HH TYR A 3 5.102 0.307 4.173 1.00 0.00 H new ATOM 55 N TRP A 4 0.988 -3.050 0.148 1.00 0.00 N ATOM 56 CA TRP A 4 1.008 -1.803 -0.597 1.00 0.00 C ATOM 57 C TRP A 4 -0.153 -0.938 -0.103 1.00 0.00 C ATOM 58 O TRP A 4 -0.064 0.289 -0.107 1.00 0.00 O ATOM 59 CB TRP A 4 0.961 -2.063 -2.104 1.00 0.00 C ATOM 60 CG TRP A 4 2.077 -1.373 -2.891 1.00 0.00 C ATOM 61 CD1 TRP A 4 1.958 -0.539 -3.932 1.00 0.00 C ATOM 62 CD2 TRP A 4 3.496 -1.492 -2.654 1.00 0.00 C ATOM 63 NE1 TRP A 4 3.191 -0.113 -4.383 1.00 0.00 N ATOM 64 CE2 TRP A 4 4.156 -0.711 -3.581 1.00 0.00 C ATOM 65 CE3 TRP A 4 4.198 -2.235 -1.689 1.00 0.00 C ATOM 66 CZ2 TRP A 4 5.550 -0.599 -3.634 1.00 0.00 C ATOM 67 CZ3 TRP A 4 5.591 -2.112 -1.756 1.00 0.00 C ATOM 68 CH2 TRP A 4 6.271 -1.330 -2.682 1.00 0.00 C ATOM 0 H TRP A 4 0.989 -3.891 -0.429 1.00 0.00 H new ATOM 0 HA TRP A 4 1.940 -1.266 -0.424 1.00 0.00 H new ATOM 0 HB2 TRP A 4 1.018 -3.137 -2.279 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -0.002 -1.728 -2.490 1.00 0.00 H new ATOM 0 HD1 TRP A 4 1.015 -0.238 -4.364 1.00 0.00 H new ATOM 0 HE1 TRP A 4 3.362 0.523 -5.161 1.00 0.00 H new ATOM 0 HE3 TRP A 4 3.702 -2.852 -0.954 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 6.043 0.018 -4.370 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 6.179 -2.664 -1.037 1.00 0.00 H new ATOM 0 HH2 TRP A 4 7.350 -1.286 -2.667 1.00 0.00 H new ATOM 79 N LEU A 5 -1.216 -1.612 0.311 1.00 0.00 N ATOM 80 CA LEU A 5 -2.394 -0.920 0.807 1.00 0.00 C ATOM 81 C LEU A 5 -1.992 -0.003 1.964 1.00 0.00 C ATOM 82 O LEU A 5 -2.724 0.922 2.311 1.00 0.00 O ATOM 83 CB LEU A 5 -3.491 -1.923 1.170 1.00 0.00 C ATOM 84 CG LEU A 5 -4.850 -1.700 0.503 1.00 0.00 C ATOM 85 CD1 LEU A 5 -4.696 -1.517 -1.008 1.00 0.00 C ATOM 86 CD2 LEU A 5 -5.821 -2.831 0.848 1.00 0.00 C ATOM 0 H LEU A 5 -1.286 -2.630 0.313 1.00 0.00 H new ATOM 0 HA LEU A 5 -2.819 -0.285 0.029 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -3.142 -2.923 0.912 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -3.631 -1.903 2.251 1.00 0.00 H new ATOM 0 HG LEU A 5 -5.277 -0.777 0.896 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -5.677 -1.360 -1.457 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -4.063 -0.652 -1.207 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -4.238 -2.408 -1.438 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -6.779 -2.649 0.362 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -5.412 -3.780 0.501 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -5.964 -2.871 1.928 1.00 0.00 H new ATOM 98 N ALA A 6 -0.829 -0.293 2.530 1.00 0.00 N ATOM 99 CA ALA A 6 -0.321 0.494 3.641 1.00 0.00 C ATOM 100 C ALA A 6 0.301 1.785 3.104 1.00 0.00 C ATOM 101 O ALA A 6 0.566 2.714 3.865 1.00 0.00 O ATOM 102 CB ALA A 6 0.676 -0.342 4.446 1.00 0.00 C ATOM 0 H ALA A 6 -0.225 -1.062 2.240 1.00 0.00 H new ATOM 0 HA ALA A 6 -1.131 0.773 4.315 1.00 0.00 H new ATOM 0 HB1 ALA A 6 1.057 0.249 5.279 1.00 0.00 H new ATOM 0 HB2 ALA A 6 0.178 -1.232 4.830 1.00 0.00 H new ATOM 0 HB3 ALA A 6 1.505 -0.639 3.803 1.00 0.00 H new ATOM 108 N HIS A 7 0.516 1.801 1.796 1.00 0.00 N ATOM 109 CA HIS A 7 1.102 2.962 1.149 1.00 0.00 C ATOM 110 C HIS A 7 0.280 3.329 -0.088 1.00 0.00 C ATOM 111 O HIS A 7 0.753 4.059 -0.958 1.00 0.00 O ATOM 112 CB HIS A 7 2.578 2.718 0.828 1.00 0.00 C ATOM 113 CG HIS A 7 3.448 2.523 2.047 1.00 0.00 C ATOM 114 ND1 HIS A 7 3.830 3.568 2.870 1.00 0.00 N ATOM 115 CD2 HIS A 7 4.004 1.395 2.575 1.00 0.00 C ATOM 116 CE1 HIS A 7 4.582 3.079 3.845 1.00 0.00 C ATOM 117 NE2 HIS A 7 4.690 1.732 3.660 1.00 0.00 N ATOM 0 H HIS A 7 0.295 1.029 1.168 1.00 0.00 H new ATOM 0 HA HIS A 7 1.074 3.814 1.828 1.00 0.00 H new ATOM 0 HB2 HIS A 7 2.660 1.837 0.191 1.00 0.00 H new ATOM 0 HB3 HIS A 7 2.959 3.563 0.254 1.00 0.00 H new ATOM 0 HD1 HIS A 7 3.576 4.548 2.747 1.00 0.00 H new ATOM 0 HD2 HIS A 7 3.903 0.396 2.177 1.00 0.00 H new ATOM 0 HE1 HIS A 7 5.031 3.647 4.646 1.00 0.00 H new ATOM 126 N ALA A 8 -0.937 2.807 -0.127 1.00 0.00 N ATOM 127 CA ALA A 8 -1.830 3.070 -1.242 1.00 0.00 C ATOM 128 C ALA A 8 -1.868 4.575 -1.514 1.00 0.00 C ATOM 129 O ALA A 8 -1.233 5.057 -2.450 1.00 0.00 O ATOM 130 CB ALA A 8 -3.215 2.497 -0.935 1.00 0.00 C ATOM 0 H ALA A 8 -1.326 2.202 0.597 1.00 0.00 H new ATOM 0 HA ALA A 8 -1.469 2.580 -2.146 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -3.884 2.695 -1.772 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -3.137 1.421 -0.779 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -3.612 2.966 -0.035 1.00 0.00 H new ATOM 136 N LYS A 9 -2.621 5.276 -0.678 1.00 0.00 N ATOM 137 CA LYS A 9 -2.751 6.717 -0.816 1.00 0.00 C ATOM 138 C LYS A 9 -1.401 7.309 -1.224 1.00 0.00 C ATOM 139 O LYS A 9 -1.329 8.128 -2.139 1.00 0.00 O ATOM 140 CB LYS A 9 -3.330 7.327 0.461 1.00 0.00 C ATOM 141 CG LYS A 9 -4.853 7.445 0.371 1.00 0.00 C ATOM 142 CD LYS A 9 -5.529 6.126 0.750 1.00 0.00 C ATOM 143 CE LYS A 9 -6.189 5.478 -0.469 1.00 0.00 C ATOM 144 NZ LYS A 9 -7.548 6.025 -0.675 1.00 0.00 N ATOM 0 H LYS A 9 -3.147 4.873 0.097 1.00 0.00 H new ATOM 0 HA LYS A 9 -3.459 6.962 -1.608 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -3.060 6.710 1.318 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -2.895 8.312 0.627 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -5.199 8.239 1.033 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -5.140 7.727 -0.642 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -4.792 5.444 1.174 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -6.278 6.306 1.521 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -5.581 5.655 -1.356 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -6.243 4.398 -0.330 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -7.981 5.574 -1.506 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -8.130 5.834 0.165 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -7.489 7.052 -0.829 1.00 0.00 H new ATOM 158 N ALA A 10 -0.364 6.873 -0.525 1.00 0.00 N ATOM 159 CA ALA A 10 0.980 7.350 -0.802 1.00 0.00 C ATOM 160 C ALA A 10 1.177 7.456 -2.316 1.00 0.00 C ATOM 161 O ALA A 10 0.953 6.490 -3.044 1.00 0.00 O ATOM 162 CB ALA A 10 2.000 6.417 -0.146 1.00 0.00 C ATOM 0 H ALA A 10 -0.427 6.194 0.233 1.00 0.00 H new ATOM 0 HA ALA A 10 1.128 8.344 -0.379 1.00 0.00 H new ATOM 0 HB1 ALA A 10 3.008 6.776 -0.354 1.00 0.00 H new ATOM 0 HB2 ALA A 10 1.837 6.399 0.932 1.00 0.00 H new ATOM 0 HB3 ALA A 10 1.883 5.410 -0.547 1.00 0.00 H new ATOM 168 N GLY A 11 1.592 8.639 -2.745 1.00 0.00 N ATOM 169 CA GLY A 11 1.821 8.884 -4.159 1.00 0.00 C ATOM 170 C GLY A 11 1.806 10.383 -4.465 1.00 0.00 C ATOM 171 O GLY A 11 0.798 11.054 -4.249 1.00 0.00 O ATOM 0 H GLY A 11 1.776 9.438 -2.138 1.00 0.00 H new ATOM 0 HA2 GLY A 11 2.780 8.458 -4.455 1.00 0.00 H new ATOM 0 HA3 GLY A 11 1.054 8.381 -4.748 1.00 0.00 H new TER 175 GLY A 11